 vasp.6.5.0 dev (build Apr 24 2024 15:46:29) gamma-only                         
  
 executed on             LinuxIFC date 2024.08.31  09:11:46
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   ML_LMLFF = T
   ML_MODE = run
   NSW = 5000
   IBRION = 40
   IRC_VNORM0 = 0.0005
   IRC_DIRECTION = 1

 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    3.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom= -257.2693 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=-2089.0381 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom= -321.8997 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=-4411.0512 (will be added to EATOM!!)
  PAW_PBE Si 05Jan2001                  :
 energy of atom  5       EATOM= -103.0669
 kinetic energy error for atom=-1285.4608 (will be added to EATOM!!)
 
 
 POSCAR: trial ts structure
  positions in direct lattice
  velocities in cartesian coordinates


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.621  0.370  0.337-  30 1.71  24 1.73  22 1.74  25 1.82  38 3.09  41 3.11  36 3.24  42 3.25

   2  0.352  0.009  0.613-  17 1.14   3 2.00
   3  0.429  0.104  0.447-   6 1.09   5 1.09   4 1.09  25 1.99   2 2.00
   4  0.373  0.196  0.484-   3 1.09
   5  0.374  0.017  0.372-   3 1.09
   6  0.541  0.100  0.489-   3 1.09
   7  0.239  0.743  1.000-  35 1.62  32 1.63
   8  0.177  0.461  0.951-  32 1.63  37 1.64
   9  0.255  0.612  0.738-  32 1.62  33 1.62
  10  0.519  0.749  0.730-  34 1.63  33 1.64
  11  0.019  0.336  0.140-  37 1.62  42 1.63
  12  0.356  0.653  0.490-  33 1.62  36 1.64
  13  0.245  0.514  0.239-  37 1.63  36 1.64
  14  0.408  0.763  0.251-  35 1.62  36 1.65
  15  0.467  0.463  0.658-  33 1.63  38 1.65
  16  0.765  0.756  0.907-  34 1.62  39 1.63
  17  0.282  0.984  0.703-   2 1.14
  18  0.584  0.239  0.746-  40 1.63  38 1.65
  19  0.524  0.822  0.013-  34 1.63  35 1.63
  20  0.274  0.257  0.097-  41 1.61  37 1.62
  21  0.743  0.496  0.767-  39 1.61  38 1.62
  22  0.529  0.522  0.315-  36 1.59   1 1.74
  23  0.791  0.247  0.962-  40 1.62  42 1.65
  24  0.674  0.348  0.515-  38 1.59   1 1.73
  25  0.493  0.211  0.285-  41 1.64   1 1.82   3 1.99
  26  0.656  0.996  0.842-  34 1.63  40 1.63
  27  0.002  0.641  0.834-  32 1.63  39 1.63
  28  0.341  0.993  0.128-  41 1.63  35 1.63
  29  0.514  0.175  0.001-  41 1.62  40 1.62
  30  0.760  0.360  0.230-  42 1.58   1 1.71
  31  0.856  0.531  0.039-  39 1.63  42 1.65
  32  0.168  0.614  0.881-   9 1.62   7 1.63  27 1.63   8 1.63  39 3.05  37 3.08  35 3.14
  33  0.401  0.618  0.654-   9 1.62  12 1.62  15 1.63  10 1.64  36 3.08  38 3.10
  34  0.616  0.829  0.873-  16 1.62  19 1.63  26 1.63  10 1.63  39 3.09  40 3.11
  35  0.379  0.828  0.097-   7 1.62  14 1.62  19 1.63  28 1.63  36 3.07  41 3.08  32 3.14
  36  0.389  0.608  0.323-  22 1.59  13 1.64  12 1.64  14 1.65  35 3.07  33 3.08  37 3.13   1 3.24

  37  0.180  0.394  0.108-  11 1.62  20 1.62  13 1.63   8 1.64  42 3.03  32 3.08  36 3.13
  38  0.621  0.388  0.669-  24 1.59  21 1.62  18 1.65  15 1.65  40 3.07   1 3.09  33 3.10
  39  0.841  0.605  0.887-  21 1.61  31 1.63  27 1.63  16 1.63  32 3.05  42 3.07  34 3.09
  40  0.639  0.165  0.891-  23 1.62  29 1.62  26 1.63  18 1.63  42 3.06  38 3.07  34 3.11
  41  0.406  0.160  0.126-  20 1.61  29 1.62  28 1.63  25 1.64  35 3.08   1 3.11
  42  0.853  0.369  0.097-  30 1.58  11 1.63  31 1.65  23 1.65  37 3.03  40 3.06  39 3.07   1 3.25

 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    12.6203881089
 B/A-ratio  =     1.0909228066
 C/A-ratio  =     0.7399415018
 COS(beta)  =    -0.1284360228
  
  Lattice vectors:
  
 A1 = (   7.9487548459,  -0.0000499677,   4.9014331491)
 A2 = (  -3.9745640673,   6.8838943107,   4.9012547851)
 A3 = (  -3.9744387686,  -6.8837771420,   4.9012457066)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :     804.5771

  direct lattice vectors                    reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620

  position of ions in fractional coordinates (direct lattice)
     0.620725067  0.369989023  0.336805013
     0.351867289  0.009222288  0.612747909
     0.428780357  0.104184834  0.447291388
     0.372847519  0.196356030  0.484247006
     0.374248908  0.017235864  0.371590439
     0.540587376  0.100047213  0.489013794
     0.239359792  0.743440678  0.999795079
     0.177125683  0.460603823  0.951414566
     0.255457363  0.612476143  0.738178965
     0.518627985  0.749153960  0.729996156
     0.018725349  0.335786910  0.140414873
     0.355549678  0.653103925  0.490071290
     0.245472665  0.514387275  0.238868255
     0.407838209  0.762587842  0.251105753
     0.467461834  0.463234707  0.657669464
     0.765196341  0.755545513  0.907288031
     0.281866783  0.984265062  0.703236930
     0.583915225  0.238891607  0.746397509
     0.523809934  0.822004128  0.012769345
     0.273976829  0.256691560  0.096691409
     0.742542516  0.496134635  0.767397413
     0.528931485  0.521889455  0.314637258
     0.790740947  0.247405167  0.962155225
     0.673929938  0.348001903  0.514797529
     0.493392513  0.210848874  0.285491680
     0.656135836  0.995814967  0.842320708
     0.001528226  0.641378085  0.834336313
     0.340792622  0.993457560  0.128411371
     0.513864735  0.175286999  0.000734945
     0.759633567  0.359842212  0.229563297
     0.856443316  0.531234170  0.038584128
     0.168071773  0.613530842  0.880841844
     0.400714198  0.618145183  0.654431808
     0.616152138  0.828887769  0.873275499
     0.378625238  0.827524954  0.096690718
     0.389334099  0.608104019  0.323139306
     0.179712231  0.394025539  0.108109950
     0.620601743  0.388039960  0.669245282
     0.841395321  0.605139602  0.887305434
     0.638715919  0.164770962  0.890687000
     0.406320252  0.160297065  0.126261862
     0.853029095  0.369422437  0.096583782

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42

----------------------------------------------------------------------------------------

 
 
 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.083868663  0.000000718  0.068010427     1.000000000  0.000000000  0.000000000
    -0.041935235  0.072633497  0.068007973     0.000000000  1.000000000  0.000000000
    -0.041936558 -0.072634350  0.068008637     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.107978566  0.107978115  0.107979620

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    128
   number of dos      NEDOS =    301   number of ions     NIONS =     42
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =      8
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=    200
   dimension x,y,z NGX =     2 NGY =    2 NGZ =    2
   dimension x,y,z NGXF=     2 NGYF=    2 NGZF=    2
   support grid    NGXF=     2 NGYF=    2 NGZF=    2
   ions per type =               1   2   3  25  11
   NGX,Y,Z   is equivalent  to a cutoff of   0.36,  0.36,  0.36 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of   0.36,  0.36,  0.36 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  trial ts structure                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =    1.0 eV   0.07 Ry    0.27 a.u.   0.76  0.76  0.76*2*pi/ulx,y,z
   ENINI  =    1.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =   5000    number of steps for IOM
   NBLOCK =      1;   KBLOCK =   5000    inner block; outer block 
   IBRION =     40    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   = ******    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.199E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98 12.01  3.00 16.00 28.09
  Ionic Valenz
   ZVAL   =   3.00  4.00  1.00  6.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     208.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.20E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.16       129.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.042894  1.970783 14.798068  1.087627
  Thomas-Fermi vector in A             =   2.177579
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           24
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :        1.00
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


 
 k-points in units of 2pi/SCALE and weight: auto k-points                           
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: auto k-points                           
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.62072507  0.36998902  0.33680501
   0.35186729  0.00922229  0.61274791
   0.42878036  0.10418483  0.44729139
   0.37284752  0.19635603  0.48424701
   0.37424891  0.01723586  0.37159044
   0.54058738  0.10004721  0.48901379
   0.23935979  0.74344068  0.99979508
   0.17712568  0.46060382  0.95141457
   0.25545736  0.61247614  0.73817897
   0.51862799  0.74915396  0.72999616
   0.01872535  0.33578691  0.14041487
   0.35554968  0.65310393  0.49007129
   0.24547267  0.51438728  0.23886826
   0.40783821  0.76258784  0.25110575
   0.46746183  0.46323471  0.65766946
   0.76519634  0.75554551  0.90728803
   0.28186678  0.98426506  0.70323693
   0.58391523  0.23889161  0.74639751
   0.52380993  0.82200413  0.01276934
   0.27397683  0.25669156  0.09669141
   0.74254252  0.49613464  0.76739741
   0.52893149  0.52188945  0.31463726
   0.79074095  0.24740517  0.96215523
   0.67392994  0.34800190  0.51479753
   0.49339251  0.21084887  0.28549168
   0.65613584  0.99581497  0.84232071
   0.00152823  0.64137808  0.83433631
   0.34079262  0.99345756  0.12841137
   0.51386474  0.17528700  0.00073495
   0.75963357  0.35984221  0.22956330
   0.85644332  0.53123417  0.03858413
   0.16807177  0.61353084  0.88084184
   0.40071420  0.61814518  0.65443181
   0.61615214  0.82888777  0.87327550
   0.37862524  0.82752495  0.09669072
   0.38933410  0.60810402  0.32313931
   0.17971223  0.39402554  0.10810995
   0.62060174  0.38803996  0.66924528
   0.84139532  0.60513960  0.88730543
   0.63871592  0.16477096  0.89068700
   0.40632025  0.16029707  0.12626186
   0.85302909  0.36942244  0.09658378
 
 position of ions in cartesian coordinates  (Angst):
   2.12483541  0.22844367  6.50661701
   0.32492320 -4.15455237  4.77308283
   1.21644841 -2.36187827  4.80455967
   0.25863383 -1.98177295  5.16329168
   1.42944433 -2.43931460  3.74008941
   1.95579709 -2.67757455  5.53678653
  -5.02586462 -1.76461142  9.71723953
  -4.20410971 -3.37858665  7.78882295
  -3.33760482 -0.86525121  7.87200530
  -1.75643873  0.13193992  9.79170536
  -1.74383370  1.34493597  2.42576604
  -1.71738450  1.12233908  7.34569153
  -1.04263040  1.89665954  4.89506296
  -0.78715274  3.52099769  6.96736002
  -0.73928352 -1.33841462  7.78506389
  -0.52656665 -1.04451138 11.90052134
  -4.46650671  1.93463627  9.65242202
   0.72539779 -3.49355871  7.69116766
   0.84577771  5.57066204  6.65885674
   0.77324351  1.10142176  3.07489820
   0.88039551 -1.86729148  9.83240803
   0.87955712  1.42671265  6.69255001
   1.47805122 -4.92019063  9.80411882
   1.92771674 -1.14817681  7.53201771
   1.94915457 -0.51382439  4.85101934
  -2.09021956  1.05670416 12.22516957
  -5.85306939 -1.32820637  7.24033518
  -1.75004685  5.95488456  7.16893655
   3.38497440  1.20157230  3.38140204
   3.69553980  0.89681523  6.61211763
   4.54288346  3.39131255  6.99062397
  -4.60340829 -1.84004588  8.14808584
  -1.87267786 -0.24973663  8.20129198
  -1.86760525 -0.30548891 11.36275645
  -0.66374309  5.03097805  6.38562190
  -0.60652446  1.96168537  6.47255293
  -0.56726765  1.96821639  3.34194047
   0.73084704 -1.93574031  8.22385623
   0.75633790 -1.94233784 11.43888824
   0.88212256 -4.99705684  8.30368368
   2.09080908  0.23428923  3.39604872
   4.92835968  1.87816116  6.46507942
 


--------------------------------------------------------------------------------------------------------


 use serial FFT for orbitals x direction half grid
 k-point     1 :   0.0000 0.0000 0.0000  plane waves:       1

 maximum and minimum number of plane-waves per node :         1        1

 maximum number of plane-waves:         1
 maximum index in each direction: 
   IXMAX=    0   IYMAX=    0   IZMAX=    0
   IXMIN=    0   IYMIN=    0   IZMIN=    0



--------------------------------------- Ionic step        1  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42666   -14.07070   -13.42373     1.09147    -1.02866    -0.32192
  in kB     -28.72822   -28.01938   -26.73106     2.17349    -2.04841    -0.64104
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) = 284216.47 kB
  total pressure  = 284188.64 kB
  Total+kin. 34393.157  371859.491  446313.275  -44942.306  382385.995  -57654.223
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22844      6.50662         0.001840     -0.001264     -0.001195
      0.32492     -4.15455      4.77308        -0.003325     -0.002318      0.000691
      1.21645     -2.36188      4.80456        -0.000367      0.001044     -0.000581
      0.25863     -1.98177      5.16329        -0.000899      0.000311     -0.003802
      1.42944     -2.43931      3.74009         0.001679     -0.000539      0.000475
      1.95580     -2.67757      5.53679        -0.002882      0.000246      0.001392
     -5.02586     -1.76461      9.71724         0.000247      0.000135     -0.001054
     -4.20411     -3.37859      7.78882        -0.000472      0.001160      0.001052
     -3.33760     -0.86525      7.87201        -0.001323     -0.002030      0.000503
     -1.75644      0.13194      9.79171         0.001708      0.000238     -0.000874
     -1.74383      1.34494      2.42577        -0.000017      0.000180      0.000847
     -1.71738      1.12234      7.34569         0.000649     -0.000739      0.000475
     -1.04263      1.89666      4.89506         0.000862     -0.000289     -0.000725
     -0.78715      3.52100      6.96736         0.000387      0.000403      0.000986
     -0.73928     -1.33841      7.78506         0.000209     -0.000327     -0.000220
     -0.52657     -1.04451     11.90052         0.001973     -0.000685     -0.001095
     -4.46651      1.93464      9.65242         0.001362      0.003116      0.003099
      0.72540     -3.49356      7.69117         0.000697     -0.000590      0.000118
      0.84578      5.57066      6.65886        -0.000627     -0.000616     -0.000940
      0.77324      1.10142      3.07490         0.000639     -0.000489      0.000251
      0.88040     -1.86729      9.83241        -0.000868     -0.000397      0.000458
      0.87956      1.42671      6.69255         0.000397      0.000506      0.000762
      1.47805     -4.92019      9.80412         0.001396     -0.000064      0.001058
      1.92772     -1.14818      7.53202        -0.000642      0.000113     -0.000842
      1.94915     -0.51382      4.85102        -0.000357      0.000864      0.001236
     -2.09022      1.05670     12.22517         0.000192     -0.000176     -0.000557
     -5.85307     -1.32821      7.24034         0.000448     -0.001874      0.000371
     -1.75005      5.95488      7.16894         0.001529      0.001241      0.000652
      3.38497      1.20157      3.38140        -0.000900     -0.001578      0.000686
      3.69554      0.89682      6.61212        -0.000909     -0.000090     -0.000473
      4.54288      3.39131      6.99062        -0.000409      0.001702     -0.001240
     -4.60341     -1.84005      8.14809        -0.001318      0.000755     -0.001879
     -1.87268     -0.24974      8.20129        -0.000309     -0.001757     -0.000846
     -1.86761     -0.30549     11.36276         0.000822     -0.002135      0.000352
     -0.66374      5.03098      6.38562        -0.002210      0.001528     -0.000347
     -0.60652      1.96169      6.47255         0.000040      0.000539     -0.000519
     -0.56727      1.96822      3.34194         0.000239      0.001728     -0.001097
      0.73085     -1.93574      8.22386         0.000450      0.000528      0.000140
      0.75634     -1.94234     11.43889         0.002295      0.002016      0.002038
      0.88212     -4.99706      8.30368        -0.000895      0.001179      0.000375
      2.09081      0.23429      3.39605        -0.000912     -0.001571     -0.000597
      4.92836      1.87816      6.46508        -0.000420     -0.000004      0.000868
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26538102 eV

  ML energy  without entropy=     -319.26538102  ML energy(sigma->0) =     -319.26538102

      MLFF:  cpu time      0.0130: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------

    Specific input parameters:

      IRC_DIRECTION =  1
      IRC_STOP =  20
      IRC_MINSTEP =    0.0250
      IRC_MAXSTEP =    3.0000
      IRC_VNORM0 =    0.0005
      IRC_DELTA0 =    0.0015

    IRC (A):   0.00000000 E(eV): -.31926538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step        2  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42896   -14.07069   -13.42124     1.09290    -1.02796    -0.32243
  in kB     -28.73281   -28.01936   -26.72609     2.17633    -2.04701    -0.64206
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.733     -28.019     -26.726       2.176      -2.047      -0.642
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22845      6.50661         0.001469     -0.001589     -0.000846
      0.32490     -4.15450      4.77314        -0.001077     -0.000022      0.000180
      1.21647     -2.36202      4.80440        -0.005377      0.001211      0.009101
      0.25863     -1.98177      5.16329         0.002406     -0.000974     -0.005603
      1.42945     -2.43931      3.74008         0.002815     -0.001163     -0.004761
      1.95580     -2.67758      5.53678        -0.003485      0.000459     -0.000075
     -5.02587     -1.76461      9.71724         0.000237      0.000162     -0.001052
     -4.20411     -3.37859      7.78882        -0.000472      0.001130      0.001051
     -3.33761     -0.86525      7.87201        -0.001222     -0.001943      0.000529
     -1.75644      0.13194      9.79171         0.001694      0.000256     -0.000873
     -1.74383      1.34494      2.42577         0.000026      0.000191      0.000861
     -1.71739      1.12234      7.34569         0.000682     -0.000654      0.000421
     -1.04263      1.89666      4.89506         0.000871     -0.000276     -0.000698
     -0.78715      3.52100      6.96736         0.000386      0.000433      0.001008
     -0.73928     -1.33842      7.78506         0.000115     -0.000303     -0.000207
     -0.52657     -1.04451     11.90052         0.001962     -0.000682     -0.001088
     -4.46648      1.93467      9.65247        -0.000116      0.001705      0.003211
      0.72540     -3.49355      7.69117         0.000709     -0.000770      0.000013
      0.84578      5.57066      6.65886        -0.000780     -0.000659     -0.000940
      0.77325      1.10143      3.07489         0.000849     -0.000691      0.000141
      0.88040     -1.86729      9.83241        -0.000886     -0.000402      0.000630
      0.87955      1.42671      6.69256         0.000424      0.000640      0.000865
      1.47805     -4.92019      9.80412         0.001412     -0.000068      0.001045
      1.92772     -1.14818      7.53202        -0.000708      0.000131     -0.000895
      1.94914     -0.51378      4.85106         0.000054      0.001427     -0.000628
     -2.09022      1.05671     12.22517         0.000243     -0.000316     -0.000697
     -5.85307     -1.32821      7.24034         0.000443     -0.001864      0.000384
     -1.75005      5.95488      7.16894         0.001418      0.001447      0.000903
      3.38498      1.20159      3.38140        -0.001860     -0.002266      0.000509
      3.69554      0.89681      6.61212        -0.000356      0.000257     -0.000433
      4.54288      3.39131      6.99063        -0.000412      0.001662     -0.001238
     -4.60341     -1.84005      8.14809        -0.001350      0.000746     -0.001864
     -1.87268     -0.24974      8.20129        -0.000316     -0.001849     -0.000879
     -1.86761     -0.30549     11.36276         0.000849     -0.002026      0.000424
     -0.66375      5.03098      6.38562        -0.001962      0.001448     -0.000426
     -0.60652      1.96169      6.47255        -0.000073      0.000413     -0.000525
     -0.56726      1.96822      3.34194         0.000049      0.001824     -0.001080
      0.73085     -1.93574      8.22386         0.000636      0.000695     -0.000074
      0.75634     -1.94234     11.43889         0.002300      0.002023      0.001973
      0.88212     -4.99706      8.30368        -0.000656      0.001466      0.000456
      2.09080      0.23428      3.39606        -0.000387     -0.001101      0.000254
      4.92836      1.87816      6.46508        -0.000557     -0.000108      0.000924
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26538045 eV

  ML energy  without entropy=     -319.26538045  ML energy(sigma->0) =     -319.26538045

      MLFF:  cpu time      0.0116: real time      0.0116
     LOOP+:  cpu time      0.0247: real time      0.0247

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00025004 E(eV): -.31926538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step        3  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43116   -14.07064   -13.41881     1.09431    -1.02727    -0.32292
  in kB     -28.73719   -28.01927   -26.72125     2.17914    -2.04563    -0.64305
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.737     -28.019     -26.721       2.179      -2.045      -0.643
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22847      6.50660         0.001095     -0.001912     -0.000497
      0.32487     -4.15445      4.77320         0.001185      0.002292     -0.000327
      1.21649     -2.36217      4.80425        -0.010321      0.001350      0.018623
      0.25864     -1.98177      5.16328         0.005639     -0.002231     -0.007373
      1.42946     -2.43931      3.74007         0.003932     -0.001780     -0.009903
      1.95580     -2.67759      5.53677        -0.004061      0.000662     -0.001513
     -5.02587     -1.76461      9.71724         0.000226      0.000189     -0.001046
     -4.20411     -3.37858      7.78882        -0.000471      0.001097      0.001048
     -3.33761     -0.86525      7.87201        -0.001114     -0.001851      0.000555
     -1.75644      0.13194      9.79171         0.001679      0.000273     -0.000868
     -1.74383      1.34494      2.42577         0.000068      0.000201      0.000873
     -1.71739      1.12234      7.34569         0.000714     -0.000567      0.000365
     -1.04263      1.89666      4.89506         0.000880     -0.000262     -0.000669
     -0.78716      3.52100      6.96736         0.000383      0.000464      0.001030
     -0.73928     -1.33842      7.78506         0.000021     -0.000279     -0.000195
     -0.52657     -1.04451     11.90052         0.001946     -0.000676     -0.001079
     -4.46646      1.93470      9.65252        -0.001607      0.000278      0.003321
      0.72540     -3.49355      7.69116         0.000720     -0.000947     -0.000092
      0.84578      5.57066      6.65886        -0.000931     -0.000700     -0.000939
      0.77325      1.10144      3.07489         0.001052     -0.000889      0.000030
      0.88039     -1.86729      9.83241        -0.000903     -0.000407      0.000800
      0.87955      1.42670      6.69256         0.000452      0.000772      0.000968
      1.47805     -4.92019      9.80412         0.001427     -0.000073      0.001029
      1.92772     -1.14818      7.53202        -0.000772      0.000148     -0.000948
      1.94912     -0.51374      4.85111         0.000462      0.001988     -0.002487
     -2.09022      1.05671     12.22517         0.000291     -0.000454     -0.000836
     -5.85307     -1.32821      7.24034         0.000438     -0.001850      0.000396
     -1.75005      5.95487      7.16894         0.001304      0.001649      0.001151
      3.38499      1.20161      3.38140        -0.002810     -0.002946      0.000332
      3.69554      0.89680      6.61213         0.000199      0.000604     -0.000392
      4.54288      3.39131      6.99063        -0.000415      0.001617     -0.001234
     -4.60341     -1.84005      8.14809        -0.001380      0.000734     -0.001844
     -1.87268     -0.24974      8.20129        -0.000323     -0.001939     -0.000912
     -1.86761     -0.30549     11.36276         0.000877     -0.001917      0.000493
     -0.66375      5.03098      6.38562        -0.001711      0.001367     -0.000508
     -0.60652      1.96169      6.47255        -0.000184      0.000286     -0.000531
     -0.56726      1.96822      3.34194        -0.000137      0.001917     -0.001063
      0.73085     -1.93574      8.22386         0.000821      0.000860     -0.000286
      0.75634     -1.94234     11.43889         0.002304      0.002026      0.001904
      0.88212     -4.99706      8.30368        -0.000418      0.001746      0.000538
      2.09079      0.23427      3.39607         0.000137     -0.000629      0.001107
      4.92836      1.87816      6.46508        -0.000693     -0.000210      0.000979
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537823 eV

  ML energy  without entropy=     -319.26537823  ML energy(sigma->0) =     -319.26537823

      MLFF:  cpu time      0.0097: real time      0.0654
     LOOP+:  cpu time      0.0097: real time      0.0654

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00049979 E(eV): -.31926538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step        4  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43322   -14.07058   -13.41651     1.09565    -1.02658    -0.32340
  in kB     -28.74129   -28.01915   -26.71669     2.18181    -2.04427    -0.64400
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.741     -28.019     -26.716       2.182      -2.044      -0.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22848      6.50659         0.000719     -0.002231     -0.000151
      0.32485     -4.15440      4.77326         0.003426      0.004591     -0.000829
      1.21651     -2.36232      4.80409        -0.015136      0.001431      0.027842
      0.25864     -1.98177      5.16328         0.008740     -0.003434     -0.009087
      1.42946     -2.43931      3.74006         0.005011     -0.002384     -0.014857
      1.95579     -2.67760      5.53676        -0.004596      0.000848     -0.002901
     -5.02587     -1.76461      9.71724         0.000213      0.000217     -0.001037
     -4.20411     -3.37858      7.78882        -0.000470      0.001062      0.001043
     -3.33762     -0.86525      7.87201        -0.001001     -0.001755      0.000579
     -1.75645      0.13195      9.79171         0.001663      0.000288     -0.000861
     -1.74383      1.34494      2.42577         0.000107      0.000212      0.000884
     -1.71740      1.12234      7.34570         0.000746     -0.000479      0.000310
     -1.04263      1.89666      4.89506         0.000888     -0.000247     -0.000638
     -0.78716      3.52100      6.96736         0.000378      0.000496      0.001050
     -0.73928     -1.33842      7.78506        -0.000072     -0.000257     -0.000181
     -0.52657     -1.04451     11.90052         0.001924     -0.000666     -0.001068
     -4.46644      1.93473      9.65258        -0.003077     -0.001131      0.003429
      0.72541     -3.49354      7.69116         0.000730     -0.001119     -0.000197
      0.84578      5.57066      6.65886        -0.001078     -0.000740     -0.000939
      0.77325      1.10146      3.07489         0.001249     -0.001084     -0.000081
      0.88039     -1.86729      9.83241        -0.000920     -0.000412      0.000965
      0.87954      1.42670      6.69257         0.000480      0.000904      0.001071
      1.47805     -4.92019      9.80412         0.001439     -0.000078      0.001009
      1.92772     -1.14817      7.53202        -0.000835      0.000164     -0.000999
      1.94911     -0.51369      4.85115         0.000869      0.002546     -0.004336
     -2.09022      1.05672     12.22517         0.000338     -0.000591     -0.000973
     -5.85307     -1.32821      7.24034         0.000432     -0.001831      0.000406
     -1.75006      5.95487      7.16894         0.001190      0.001844      0.001395
      3.38500      1.20163      3.38139        -0.003745     -0.003618      0.000155
      3.69553      0.89680      6.61214         0.000753      0.000951     -0.000350
      4.54288      3.39131      6.99063        -0.000417      0.001566     -0.001230
     -4.60341     -1.84005      8.14809        -0.001409      0.000720     -0.001820
     -1.87268     -0.24974      8.20129        -0.000332     -0.002029     -0.000945
     -1.86761     -0.30549     11.36276         0.000904     -0.001807      0.000559
     -0.66376      5.03098      6.38563        -0.001457      0.001284     -0.000593
     -0.60652      1.96168      6.47255        -0.000293      0.000158     -0.000536
     -0.56726      1.96821      3.34194        -0.000318      0.002006     -0.001045
      0.73085     -1.93574      8.22386         0.001003      0.001025     -0.000495
      0.75634     -1.94234     11.43889         0.002306      0.002025      0.001831
      0.88212     -4.99706      8.30368        -0.000184      0.002017      0.000622
      2.09078      0.23426      3.39608         0.000658     -0.000154      0.001962
      4.92836      1.87816      6.46508        -0.000828     -0.000307      0.001035
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537453 eV

  ML energy  without entropy=     -319.26537453  ML energy(sigma->0) =     -319.26537453

      MLFF:  cpu time      0.0096: real time      0.0310
     LOOP+:  cpu time      0.0096: real time      0.0310

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00074933 E(eV): -.31926537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step        5  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43757   -14.06998   -13.41184     1.09847    -1.02389    -0.32483
  in kB     -28.74995   -28.01795   -26.70738     2.18742    -2.03890    -0.64685
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -28.750     -28.018     -26.707       2.187      -2.039      -0.647
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22853      6.50654        -0.001185     -0.003680      0.001381
      0.32474     -4.15414      4.77355         0.012595      0.014392     -0.002929
      1.21656     -2.36304      4.80342        -0.032527     -0.000833      0.058404
      0.25876     -1.98182      5.16312         0.017828     -0.006847     -0.014833
      1.42956     -2.43933      3.73982         0.008442     -0.004680     -0.030007
      1.95572     -2.67763      5.53668        -0.005334      0.000996     -0.007418
     -5.02587     -1.76461      9.71725         0.000107      0.000361     -0.000899
     -4.20412     -3.37858      7.78883        -0.000448      0.000815      0.000964
     -3.33764     -0.86525      7.87202        -0.000267     -0.001142      0.000672
     -1.75646      0.13196      9.79171         0.001560      0.000311     -0.000737
     -1.74383      1.34494      2.42578         0.000221      0.000270      0.000887
     -1.71742      1.12234      7.34571         0.000864     -0.000011      0.000037
     -1.04263      1.89666      4.89506         0.000903     -0.000157     -0.000412
     -0.78717      3.52100      6.96735         0.000256      0.000665      0.001130
     -0.73929     -1.33842      7.78506        -0.000473     -0.000213     -0.000099
     -0.52656     -1.04451     11.90052         0.001631     -0.000489     -0.000962
     -4.46633      1.93487      9.65284        -0.008521     -0.006418      0.003854
      0.72543     -3.49352      7.69115         0.000763     -0.001774     -0.000700
      0.84578      5.57066      6.65885        -0.001650     -0.000863     -0.000919
      0.77327      1.10151      3.07487         0.001931     -0.001871     -0.000647
      0.88039     -1.86730      9.83241        -0.000969     -0.000414      0.001591
      0.87951      1.42668      6.69260         0.000649      0.001513      0.001586
      1.47806     -4.92018      9.80413         0.001439     -0.000110      0.000781
      1.92772     -1.14817      7.53201        -0.001071      0.000242     -0.001209
      1.94904     -0.51347      4.85137         0.002772      0.005213     -0.012740
     -2.09021      1.05674     12.22516         0.000491     -0.001197     -0.001545
     -5.85307     -1.32821      7.24034         0.000387     -0.001611      0.000416
     -1.75007      5.95485      7.16895         0.000618      0.002522      0.002406
      3.38502      1.20171      3.38138        -0.007610     -0.006478     -0.000694
      3.69552      0.89678      6.61217         0.003351      0.002558     -0.000097
      4.54288      3.39132      6.99063        -0.000409      0.001144     -0.001187
     -4.60341     -1.84005      8.14808        -0.001502      0.000568     -0.001539
     -1.87268     -0.24974      8.20129        -0.000430     -0.002410     -0.001087
     -1.86760     -0.30550     11.36276         0.001012     -0.001286      0.000787
     -0.66378      5.03098      6.38563        -0.000124      0.000896     -0.001156
     -0.60650      1.96168      6.47256        -0.000768     -0.000498     -0.000557
     -0.56724      1.96822      3.34194        -0.000976      0.002293     -0.000951
      0.73085     -1.93573      8.22387         0.001789      0.001769     -0.001406
      0.75635     -1.94234     11.43889         0.002261      0.001895      0.001343
      0.88211     -4.99706      8.30368         0.000764      0.002965      0.001067
      2.09075      0.23421      3.39614         0.003001      0.002215      0.006101
      4.92835      1.87815      6.46508        -0.001370     -0.000621      0.001323
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26535375 eV

  ML energy  without entropy=     -319.26535375  ML energy(sigma->0) =     -319.26535375

      MLFF:  cpu time      0.0107: real time      0.0122
     LOOP+:  cpu time      0.0107: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00197429 E(eV): -.31926535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step        6  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43391   -14.07133   -13.42091     1.09149    -1.02264    -0.32471
  in kB     -28.74267   -28.02064   -26.72543     2.17351    -2.03642    -0.64661
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -28.743     -28.020     -26.725       2.174      -2.036      -0.647
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12493      0.22858      6.50650        -0.003134     -0.005068      0.002523
      0.32465     -4.15381      4.77386         0.015591      0.018902     -0.004439
      1.21651     -2.36383      4.80286        -0.037996     -0.009245      0.060891
      0.25913     -1.98195      5.16276         0.015131     -0.005440     -0.015579
      1.42978     -2.43942      3.73917         0.008126     -0.005690     -0.026969
      1.95557     -2.67765      5.53651        -0.002746     -0.000247     -0.007877
     -5.02587     -1.76460      9.71725        -0.000055      0.000513     -0.000709
     -4.20413     -3.37856      7.78884        -0.000417      0.000548      0.000820
     -3.33766     -0.86525      7.87204         0.000582     -0.000406      0.000741
     -1.75646      0.13197      9.79171         0.001443      0.000284     -0.000548
     -1.74383      1.34495      2.42579         0.000241      0.000344      0.000821
     -1.71745      1.12234      7.34571         0.000920      0.000526     -0.000178
     -1.04262      1.89666      4.89505         0.000877     -0.000034     -0.000095
     -0.78718      3.52100      6.96735        -0.000041      0.000818      0.001223
     -0.73929     -1.33842      7.78505        -0.000754     -0.000284      0.000035
     -0.52654     -1.04451     11.90051         0.001165     -0.000189     -0.000804
     -4.46623      1.93502      9.65314        -0.007568     -0.005649      0.004162
      0.72545     -3.49350      7.69114         0.000782     -0.002174     -0.001218
      0.84577      5.57065      6.65884        -0.002001     -0.000883     -0.000871
      0.77330      1.10156      3.07485         0.002168     -0.002414     -0.001277
      0.88038     -1.86730      9.83241        -0.000992     -0.000393      0.001890
      0.87948      1.42667      6.69265         0.000890      0.002120      0.002188
      1.47807     -4.92017      9.80414         0.001377     -0.000141      0.000393
      1.92771     -1.14816      7.53200        -0.001197      0.000339     -0.001371
      1.94896     -0.51322      4.85157         0.004674      0.008097     -0.020036
     -2.09020      1.05675     12.22516         0.000535     -0.001672     -0.001982
     -5.85307     -1.32822      7.24035         0.000333     -0.001258      0.000392
     -1.75008      5.95483      7.16897         0.000081      0.002732      0.003160
      3.38503      1.20179      3.38136        -0.010241     -0.008625     -0.001589
      3.69552      0.89676      6.61220         0.005598      0.003929      0.000267
      4.54288      3.39133      6.99063        -0.000384      0.000583     -0.001131
     -4.60342     -1.84005      8.14808        -0.001530      0.000341     -0.001081
     -1.87267     -0.24975      8.20129        -0.000586     -0.002664     -0.001214
     -1.86760     -0.30551     11.36276         0.001054     -0.000844      0.000904
     -0.66380      5.03098      6.38564         0.001337      0.000684     -0.001916
     -0.60649      1.96168      6.47256        -0.001182     -0.001208     -0.000620
     -0.56722      1.96822      3.34194        -0.001270      0.002309     -0.000873
      0.73086     -1.93571      8.22388         0.002419      0.002464     -0.002164
      0.75636     -1.94233     11.43890         0.002140      0.001612      0.000804
      0.88211     -4.99705      8.30368         0.001244      0.003320      0.001532
      2.09071      0.23416      3.39621         0.004996      0.004711      0.010154
      4.92835      1.87814      6.46508        -0.001611     -0.000651      0.001639
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26536129 eV

  ML energy  without entropy=     -319.26536129  ML energy(sigma->0) =     -319.26536129

      MLFF:  cpu time      0.0104: real time      0.0124
     LOOP+:  cpu time      0.0104: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00347193 E(eV): -.31926536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step        7  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42397   -14.07578   -13.44331     1.07409    -1.02401    -0.32312
  in kB     -28.72286   -28.02951   -26.77005     2.13887    -2.03914    -0.64344
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -28.723     -28.029     -26.770       2.139      -2.039      -0.643
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12497      0.22862      6.50646        -0.004532     -0.006030      0.002655
      0.32463     -4.15345      4.77412         0.009394      0.015114     -0.004882
      1.21633     -2.36458      4.80256        -0.028521     -0.023618      0.030773
      0.25967     -1.98215      5.16222        -0.000242      0.001128     -0.010304
      1.43010     -2.43958      3.73821         0.003557     -0.004979     -0.003953
      1.95540     -2.67768      5.53624         0.002562     -0.002593     -0.003729
     -5.02588     -1.76460      9.71725        -0.000235      0.000633     -0.000582
     -4.20413     -3.37855      7.78884        -0.000384      0.000381      0.000631
     -3.33768     -0.86526      7.87206         0.001239      0.000236      0.000764
     -1.75647      0.13199      9.79171         0.001344      0.000217     -0.000364
     -1.74383      1.34495      2.42580         0.000149      0.000430      0.000690
     -1.71746      1.12234      7.34572         0.000853      0.000968     -0.000217
     -1.04261      1.89666      4.89505         0.000799      0.000098      0.000237
     -0.78719      3.52100      6.96736        -0.000466      0.000845      0.001309
     -0.73929     -1.33843      7.78505        -0.000773     -0.000495      0.000193
     -0.52653     -1.04452     11.90051         0.000663      0.000145     -0.000627
     -4.46615      1.93514      9.65343         0.002141      0.003481      0.004287
      0.72547     -3.49349      7.69113         0.000781     -0.002141     -0.001640
      0.84576      5.57065      6.65884        -0.001905     -0.000741     -0.000809
      0.77332      1.10160      3.07483         0.001678     -0.002426     -0.001860
      0.88037     -1.86731      9.83242        -0.000971     -0.000348      0.001618
      0.87946      1.42666      6.69269         0.001174      0.002578      0.002781
      1.47808     -4.92017      9.80415         0.001261     -0.000157     -0.000078
      1.92771     -1.14816      7.53199        -0.001128      0.000429     -0.001445
      1.94891     -0.51297      4.85171         0.006202      0.010679     -0.023654
     -2.09020      1.05677     12.22514         0.000394     -0.001798     -0.002108
     -5.85307     -1.32823      7.24036         0.000291     -0.000842      0.000339
     -1.75009      5.95482      7.16899        -0.000193      0.002269      0.003361
      3.38502      1.20183      3.38134        -0.010205     -0.009034     -0.002378
      3.69553      0.89675      6.61223         0.006553      0.004476      0.000712
      4.54288      3.39135      6.99062        -0.000341      0.000078     -0.001077
     -4.60343     -1.84005      8.14807        -0.001444      0.000108     -0.000534
     -1.87267     -0.24976      8.20129        -0.000736     -0.002641     -0.001271
     -1.86760     -0.30553     11.36276         0.000966     -0.000667      0.000848
     -0.66382      5.03098      6.38564         0.002403      0.000853     -0.002562
     -0.60648      1.96168      6.47256        -0.001407     -0.001742     -0.000723
     -0.56721      1.96823      3.34194        -0.000952      0.001896     -0.000852
      0.73087     -1.93570      8.22389         0.002641      0.002891     -0.002497
      0.75637     -1.94232     11.43891         0.001925      0.001205      0.000409
      0.88211     -4.99704      8.30368         0.000824      0.002720      0.001864
      2.09068      0.23413      3.39629         0.005907      0.006638      0.012788
      4.92834      1.87813      6.46508        -0.001266     -0.000246      0.001888
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26540150 eV

  ML energy  without entropy=     -319.26540150  ML energy(sigma->0) =     -319.26540150

      MLFF:  cpu time      0.0097: real time      0.0199
     LOOP+:  cpu time      0.0097: real time      0.0199

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00516760 E(eV): -.31926540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step        8  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41593   -14.08128   -13.46506     1.05636    -1.02756    -0.32170
  in kB     -28.70685   -28.04045   -26.81336     2.10357    -2.04621    -0.64061
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -28.707     -28.040     -26.813       2.104      -2.046      -0.641
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12499      0.22865      6.50643        -0.005212     -0.006509      0.001744
      0.32464     -4.15309      4.77433         0.000333      0.008820     -0.004739
      1.21609     -2.36530      4.80241        -0.015877     -0.039112     -0.004894
      0.26012     -1.98230      5.16162        -0.016712      0.008144     -0.003600
      1.43041     -2.43978      3.73735        -0.001630     -0.003756      0.021101
      1.95529     -2.67773      5.53596         0.006984     -0.004540      0.001208
     -5.02588     -1.76459      9.71724        -0.000391      0.000722     -0.000591
     -4.20414     -3.37854      7.78885        -0.000351      0.000339      0.000424
     -3.33770     -0.86526      7.87207         0.001568      0.000691      0.000749
     -1.75647      0.13200      9.79170         0.001257      0.000142     -0.000233
     -1.74383      1.34496      2.42581         0.000007      0.000525      0.000539
     -1.71748      1.12235      7.34573         0.000668      0.001195     -0.000093
     -1.04261      1.89665      4.89504         0.000689      0.000208      0.000501
     -0.78720      3.52100      6.96736        -0.000854      0.000682      0.001334
     -0.73930     -1.33843      7.78505        -0.000586     -0.000786      0.000319
     -0.52652     -1.04452     11.90050         0.000246      0.000432     -0.000451
     -4.46609      1.93525      9.65368         0.014404      0.015047      0.004308
      0.72549     -3.49349      7.69111         0.000757     -0.001789     -0.001950
      0.84575      5.57064      6.65883        -0.001377     -0.000465     -0.000769
      0.77335      1.10163      3.07480         0.000584     -0.001920     -0.002384
      0.88036     -1.86731      9.83244        -0.000903     -0.000293      0.000897
      0.87944      1.42665      6.69273         0.001442      0.002851      0.003310
      1.47810     -4.92016      9.80416         0.001124     -0.000151     -0.000531
      1.92770     -1.14815      7.53198        -0.000892      0.000456     -0.001467
      1.94887     -0.51273      4.85176         0.007415      0.012833     -0.023666
     -2.09019      1.05677     12.22513         0.000070     -0.001576     -0.001950
     -5.85307     -1.32825      7.24036         0.000268     -0.000413      0.000265
     -1.75010      5.95482      7.16902        -0.000140      0.001417      0.003088
      3.38498      1.20185      3.38131        -0.007691     -0.007728     -0.003086
      3.69556      0.89675      6.61226         0.006142      0.004153      0.001194
      4.54288      3.39136      6.99062        -0.000281     -0.000245     -0.001020
     -4.60344     -1.84006      8.14806        -0.001237     -0.000081      0.000017
     -1.87268     -0.24977      8.20128        -0.000800     -0.002366     -0.001237
     -1.86759     -0.30554     11.36276         0.000763     -0.000745      0.000660
     -0.66384      5.03098      6.38564         0.002708      0.001326     -0.002718
     -0.60647      1.96168      6.47256        -0.001427     -0.001956     -0.000805
     -0.56720      1.96824      3.34194        -0.000141      0.001133     -0.000882
      0.73088     -1.93568      8.22389         0.002475      0.002988     -0.002426
      0.75638     -1.94232     11.43892         0.001617      0.000734      0.000184
      0.88211     -4.99703      8.30368        -0.000361      0.001372      0.002015
      2.09066      0.23410      3.39637         0.005756      0.007732      0.013624
      4.92833      1.87813      6.46509        -0.000411      0.000490      0.002012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26542981 eV

  ML energy  without entropy=     -319.26542981  ML energy(sigma->0) =     -319.26542981

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00675009 E(eV): -.31926543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step        9  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41517   -14.08591   -13.47653     1.04569    -1.03328    -0.32161
  in kB     -28.70533   -28.04968   -26.83621     2.08230    -2.05759    -0.64043
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.705     -28.049     -26.836       2.082      -2.058      -0.640
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12500      0.22866      6.50640        -0.005286     -0.006613     -0.000246
      0.32465     -4.15270      4.77452        -0.005514      0.006075     -0.004518
      1.21579     -2.36615      4.80225        -0.010298     -0.053654     -0.025529
      0.26033     -1.98234      5.16098        -0.025593      0.012089      0.000974
      1.43069     -2.44003      3.73680        -0.004729     -0.003045      0.035022
      1.95528     -2.67785      5.53570         0.008155     -0.005153      0.004179
     -5.02588     -1.76458      9.71724        -0.000521      0.000803     -0.000743
     -4.20415     -3.37853      7.78886        -0.000311      0.000390      0.000185
     -3.33771     -0.86526      7.87209         0.001584      0.001013      0.000702
     -1.75646      0.13201      9.79170         0.001147      0.000073     -0.000156
     -1.74383      1.34497      2.42583        -0.000142      0.000643      0.000389
     -1.71749      1.12235      7.34574         0.000343      0.001175      0.000174
     -1.04260      1.89665      4.89504         0.000548      0.000288      0.000674
     -0.78721      3.52101      6.96737        -0.001124      0.000296      0.001249
     -0.73931     -1.33844      7.78504        -0.000264     -0.001121      0.000378
     -0.52650     -1.04452     11.90049        -0.000075      0.000664     -0.000253
     -4.46599      1.93540      9.65394         0.023989      0.023975      0.004300
      0.72551     -3.49349      7.69109         0.000707     -0.001218     -0.002209
      0.84574      5.57063      6.65882        -0.000434     -0.000069     -0.000775
      0.77338      1.10165      3.07477        -0.001038     -0.000928     -0.002962
      0.88035     -1.86732      9.83245        -0.000778     -0.000231     -0.000169
      0.87943      1.42666      6.69279         0.001674      0.002995      0.003828
      1.47812     -4.92016      9.80417         0.000970     -0.000116     -0.000951
      1.92769     -1.14815      7.53196        -0.000506      0.000367     -0.001472
      1.94886     -0.51246      4.85175         0.008666      0.014966     -0.020796
     -2.09018      1.05677     12.22511        -0.000454     -0.001049     -0.001572
     -5.85306     -1.32826      7.24037         0.000258      0.000073      0.000162
     -1.75011      5.95482      7.16905         0.000229      0.000392      0.002458
      3.38492      1.20185      3.38128        -0.002997     -0.004860     -0.003905
      3.69560      0.89677      6.61229         0.004547      0.003070      0.001758
      4.54288      3.39137      6.99061        -0.000186     -0.000377     -0.000938
     -4.60345     -1.84006      8.14806        -0.000882     -0.000229      0.000596
     -1.87268     -0.24978      8.20128        -0.000724     -0.001870     -0.001099
     -1.86758     -0.30555     11.36277         0.000453     -0.001005      0.000364
     -0.66385      5.03099      6.38563         0.002117      0.002019     -0.002156
     -0.60647      1.96167      6.47256        -0.001243     -0.001817     -0.000819
     -0.56719      1.96825      3.34193         0.001087      0.000045     -0.000938
      0.73090     -1.93566      8.22388         0.001986      0.002759     -0.002042
      0.75640     -1.94231     11.43893         0.001173      0.000181      0.000042
      0.88210     -4.99701      8.30369        -0.002180     -0.000601      0.002005
      2.09065      0.23409      3.39648         0.004764      0.008112      0.012825
      4.92832      1.87812      6.46510         0.000884      0.001490      0.001984
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26547039 eV

  ML energy  without entropy=     -319.26547039  ML energy(sigma->0) =     -319.26547039

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00823085 E(eV): -.31926547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       10  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42457   -14.08810   -13.47109     1.04748    -1.04098    -0.32337
  in kB     -28.72405   -28.05405   -26.82537     2.08588    -2.07293    -0.64395
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -28.724     -28.054     -26.825       2.086      -2.073      -0.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12500      0.22866      6.50637        -0.004809     -0.006393     -0.003318
      0.32464     -4.15229      4.77469        -0.003433      0.011554     -0.004456
      1.21545     -2.36720      4.80199        -0.018934     -0.065346     -0.017656
      0.26017     -1.98219      5.16035        -0.020851      0.010447      0.000946
      1.43091     -2.44032      3.73675        -0.003891     -0.003476      0.028904
      1.95539     -2.67805      5.53550         0.004733     -0.003944      0.003606
     -5.02589     -1.76457      9.71723        -0.000611      0.000893     -0.000990
     -4.20416     -3.37852      7.78887        -0.000264      0.000497     -0.000080
     -3.33772     -0.86526      7.87211         0.001279      0.001220      0.000638
     -1.75645      0.13202      9.79170         0.000994      0.000035     -0.000143
     -1.74383      1.34497      2.42584        -0.000244      0.000783      0.000276
     -1.71750      1.12236      7.34574        -0.000120      0.000900      0.000556
     -1.04259      1.89665      4.89504         0.000387      0.000325      0.000711
     -0.78722      3.52102      6.96738        -0.001213     -0.000270      0.001022
     -0.73931     -1.33845      7.78504         0.000093     -0.001434      0.000340
     -0.52649     -1.04452     11.90048        -0.000253      0.000808     -0.000037
     -4.46581      1.93561      9.65421         0.026625      0.026104      0.004281
      0.72554     -3.49349      7.69107         0.000634     -0.000544     -0.002433
      0.84572      5.57062      6.65880         0.000797      0.000374     -0.000853
      0.77341      1.10168      3.07473        -0.002911      0.000409     -0.003661
      0.88034     -1.86732      9.83247        -0.000596     -0.000167     -0.001366
      0.87942      1.42668      6.69285         0.001800      0.003045      0.004343
      1.47814     -4.92016      9.80417         0.000818     -0.000044     -0.001270
      1.92768     -1.14814      7.53194        -0.000021      0.000107     -0.001463
      1.94888     -0.51214      4.85168         0.010126      0.017372     -0.015586
     -2.09017      1.05677     12.22508        -0.001130     -0.000300     -0.001074
     -5.85306     -1.32827      7.24038         0.000254      0.000608      0.000026
     -1.75012      5.95483      7.16910         0.000847     -0.000551      0.001616
      3.38485      1.20183      3.38124         0.003129     -0.000822     -0.004951
      3.69565      0.89679      6.61233         0.002090      0.001441      0.002408
      4.54287      3.39137      6.99059        -0.000059     -0.000287     -0.000814
     -4.60346     -1.84006      8.14805        -0.000381     -0.000331      0.001157
     -1.87268     -0.24980      8.20127        -0.000453     -0.001222     -0.000856
     -1.86758     -0.30557     11.36277         0.000077     -0.001338      0.000014
     -0.66386      5.03100      6.38562         0.000623      0.002795     -0.000782
     -0.60646      1.96166      6.47256        -0.000819     -0.001329     -0.000723
     -0.56718      1.96826      3.34193         0.002543     -0.001233     -0.000979
      0.73092     -1.93564      8.22388         0.001270      0.002207     -0.001456
      0.75641     -1.94230     11.43893         0.000600     -0.000405     -0.000091
      0.88210     -4.99700      8.30370        -0.004293     -0.002892      0.001835
      2.09066      0.23410      3.39660         0.003180      0.007845      0.010596
      4.92831      1.87812      6.46511         0.002388      0.002557      0.001761
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26557124 eV

  ML energy  without entropy=     -319.26557124  ML energy(sigma->0) =     -319.26557124

      MLFF:  cpu time      0.0097: real time      0.0189
     LOOP+:  cpu time      0.0097: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.00980774 E(eV): -.31926557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       11  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43861   -14.08836   -13.45498     1.05730    -1.04876    -0.32595
  in kB     -28.75202   -28.05456   -26.79330     2.10542    -2.08842    -0.64907
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -28.752     -28.054     -26.793       2.106      -2.088      -0.649
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12500      0.22866      6.50634        -0.004073     -0.006017     -0.006708
      0.32463     -4.15190      4.77483         0.004487      0.022813     -0.004377
      1.21510     -2.36829      4.80171        -0.036658     -0.073703      0.008056
      0.25977     -1.98194      5.15982        -0.007556      0.005158     -0.002256
      1.43105     -2.44062      3.73707        -0.000461     -0.004590      0.009955
      1.95554     -2.67826      5.53537        -0.000880     -0.001935      0.001109
     -5.02589     -1.76456      9.71723        -0.000649      0.000983     -0.001164
     -4.20417     -3.37851      7.78888        -0.000224      0.000594     -0.000309
     -3.33772     -0.86525      7.87212         0.000793      0.001320      0.000585
     -1.75645      0.13203      9.79169         0.000831      0.000049     -0.000187
     -1.74383      1.34498      2.42585        -0.000252      0.000911      0.000242
     -1.71751      1.12237      7.34575        -0.000600      0.000545      0.000941
     -1.04258      1.89665      4.89504         0.000244      0.000319      0.000605
     -0.78723      3.52102      6.96740        -0.001173     -0.000764      0.000729
     -0.73932     -1.33846      7.78504         0.000323     -0.001628      0.000233
     -0.52647     -1.04452     11.90048        -0.000252      0.000835      0.000144
     -4.46561      1.93586      9.65445         0.023589      0.022692      0.004220
      0.72556     -3.49350      7.69104         0.000567      0.000013     -0.002601
      0.84571      5.57061      6.65879         0.001840      0.000678     -0.000976
      0.77342      1.10170      3.07469        -0.004303      0.001584     -0.004388
      0.88032     -1.86733      9.83248        -0.000411     -0.000114     -0.002238
      0.87941      1.42669      6.69291         0.001748      0.003060      0.004789
      1.47816     -4.92015      9.80417         0.000714      0.000055     -0.001391
      1.92767     -1.14813      7.53192         0.000400     -0.000275     -0.001410
      1.94891     -0.51183      4.85159         0.011562      0.019963     -0.009854
     -2.09017      1.05677     12.22506        -0.001718      0.000386     -0.000686
     -5.85306     -1.32828      7.24038         0.000245      0.001060     -0.000111
     -1.75013      5.95483      7.16914         0.001428     -0.001116      0.000892
      3.38480      1.20181      3.38119         0.008364      0.002896     -0.006075
      3.69571      0.89681      6.61237        -0.000191     -0.000041      0.003022
      4.54287      3.39138      6.99058         0.000065     -0.000029     -0.000669
     -4.60347     -1.84006      8.14805         0.000118     -0.000378      0.001546
     -1.87268     -0.24982      8.20126        -0.000054     -0.000646     -0.000586
     -1.86757     -0.30558     11.36278        -0.000235     -0.001555     -0.000257
     -0.66386      5.03101      6.38561        -0.001080      0.003381      0.000832
     -0.60646      1.96165      6.47255        -0.000225     -0.000742     -0.000560
     -0.56716      1.96826      3.34192         0.003715     -0.002268     -0.000955
      0.73093     -1.93561      8.22387         0.000609      0.001535     -0.000926
      0.75643     -1.94229     11.43894         0.000062     -0.000844     -0.000254
      0.88209     -4.99699      8.30371        -0.005874     -0.004702      0.001576
      2.09066      0.23411      3.39672         0.001663      0.007268      0.008066
      4.92831      1.87812      6.46512         0.003501      0.003250      0.001397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26570169 eV

  ML energy  without entropy=     -319.26570169  ML energy(sigma->0) =     -319.26570169

      MLFF:  cpu time      0.0101: real time      0.0136
     LOOP+:  cpu time      0.0101: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.01143380 E(eV): -.31926570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       12  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45132   -14.08908   -13.43914     1.06636    -1.05616    -0.32822
  in kB     -28.77732   -28.05599   -26.76174     2.12346    -2.10315    -0.65359
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -28.777     -28.056     -26.762       2.124      -2.103      -0.654
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12499      0.22864      6.50631        -0.003292     -0.005615     -0.010202
      0.32463     -4.15152      4.77492         0.012802      0.034832     -0.003912
      1.21471     -2.36941      4.80151        -0.054455     -0.082310      0.031884
      0.25936     -1.98168      5.15937         0.005299     -0.000128     -0.005324
      1.43115     -2.44092      3.73745         0.002884     -0.005536     -0.008622
      1.95565     -2.67846      5.53529        -0.005852     -0.000328     -0.000643
     -5.02590     -1.76455      9.71722        -0.000652      0.001071     -0.001158
     -4.20417     -3.37850      7.78889        -0.000199      0.000648     -0.000493
     -3.33772     -0.86525      7.87214         0.000239      0.001372      0.000557
     -1.75644      0.13204      9.79169         0.000674      0.000119     -0.000267
     -1.74383      1.34499      2.42586        -0.000174      0.001019      0.000279
     -1.71752      1.12238      7.34576        -0.001064      0.000263      0.001303
     -1.04257      1.89666      4.89505         0.000122      0.000289      0.000399
     -0.78725      3.52103      6.96741        -0.001133     -0.001048      0.000439
     -0.73932     -1.33848      7.78504         0.000387     -0.001693      0.000098
     -0.52647     -1.04451     11.90047        -0.000109      0.000769      0.000275
     -4.46539      1.93611      9.65466         0.020185      0.018822      0.004072
      0.72558     -3.49350      7.69101         0.000526      0.000412     -0.002732
      0.84570      5.57061      6.65878         0.002498      0.000771     -0.001114
      0.77343      1.10171      3.07465        -0.004965      0.002393     -0.005159
      0.88031     -1.86733      9.83248        -0.000250     -0.000072     -0.002656
      0.87942      1.42672      6.69298         0.001513      0.003103      0.005206
      1.47817     -4.92015      9.80417         0.000667      0.000181     -0.001326
      1.92766     -1.14813      7.53189         0.000702     -0.000742     -0.001278
      1.94897     -0.51153      4.85149         0.012940      0.023059     -0.004319
     -2.09017      1.05677     12.22504        -0.002113      0.000895     -0.000508
     -5.85305     -1.32829      7.24039         0.000224      0.001397     -0.000241
     -1.75013      5.95483      7.16917         0.001807     -0.001338      0.000397
      3.38477      1.20180      3.38114         0.011820      0.005695     -0.007277
      3.69575      0.89683      6.61240        -0.001815     -0.001054      0.003604
      4.54287      3.39139      6.99057         0.000175      0.000323     -0.000513
     -4.60348     -1.84006      8.14805         0.000548     -0.000394      0.001738
     -1.87269     -0.24984      8.20126         0.000412     -0.000220     -0.000333
     -1.86757     -0.30559     11.36278        -0.000437     -0.001581     -0.000406
     -0.66387      5.03102      6.38561        -0.002487      0.003723      0.002250
     -0.60646      1.96164      6.47255         0.000519     -0.000252     -0.000388
     -0.56715      1.96827      3.34192         0.004455     -0.002930     -0.000848
      0.73095     -1.93559      8.22386         0.000122      0.000872     -0.000556
      0.75644     -1.94228     11.43895        -0.000376     -0.001087     -0.000468
      0.88207     -4.99699      8.30372        -0.006649     -0.005802      0.001282
      2.09067      0.23413      3.39683         0.000491      0.006680      0.006018
      4.92831      1.87812      6.46513         0.004007      0.003422      0.000944
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26583938 eV

  ML energy  without entropy=     -319.26583938  ML energy(sigma->0) =     -319.26583938

      MLFF:  cpu time      0.0098: real time      0.0180
     LOOP+:  cpu time      0.0098: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.01305956 E(eV): -.31926584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       13  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45907   -14.09268   -13.43223     1.06747    -1.06321    -0.32956
  in kB     -28.79275   -28.06316   -26.74798     2.12568    -2.11720    -0.65627
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -28.793     -28.063     -26.748       2.126      -2.117      -0.656
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12497      0.22863      6.50627        -0.002579     -0.005260     -0.013880
      0.32467     -4.15108      4.77499         0.016907      0.043687     -0.002717
      1.21420     -2.37062      4.80145        -0.065474     -0.095162      0.038648
      0.25907     -1.98145      5.15892         0.010874     -0.002584     -0.005637
      1.43128     -2.44124      3.73766         0.004018     -0.005670     -0.016560
      1.95566     -2.67863      5.53521        -0.008402      0.000105      0.000207
     -5.02591     -1.76454      9.71721        -0.000635      0.001162     -0.000914
     -4.20418     -3.37849      7.78889        -0.000189      0.000647     -0.000641
     -3.33772     -0.86524      7.87215        -0.000318      0.001435      0.000563
     -1.75643      0.13205      9.79169         0.000526      0.000251     -0.000362
     -1.74383      1.34500      2.42587        -0.000029      0.001108      0.000373
     -1.71753      1.12239      7.34577        -0.001511      0.000168      0.001645
     -1.04256      1.89666      4.89505         0.000011      0.000248      0.000137
     -0.78726      3.52103      6.96742        -0.001204     -0.001058      0.000193
     -0.73933     -1.33849      7.78504         0.000281     -0.001656     -0.000037
     -0.52646     -1.04451     11.90047         0.000129      0.000643      0.000355
     -4.46515      1.93637      9.65484         0.021262      0.019117      0.003798
      0.72560     -3.49350      7.69098         0.000524      0.000665     -0.002861
      0.84570      5.57061      6.65876         0.002707      0.000631     -0.001250
      0.77342      1.10174      3.07460        -0.004841      0.002790     -0.006043
      0.88030     -1.86734      9.83247        -0.000125     -0.000036     -0.002618
      0.87942      1.42674      6.69304         0.001100      0.003221      0.005666
      1.47819     -4.92015      9.80417         0.000676      0.000341     -0.001109
      1.92765     -1.14812      7.53187         0.000874     -0.001282     -0.001037
      1.94904     -0.51123      4.85140         0.014337      0.027176      0.000830
     -2.09018      1.05677     12.22502        -0.002271      0.001202     -0.000586
     -5.85305     -1.32829      7.24039         0.000190      0.001623     -0.000361
     -1.75013      5.95482      7.16920         0.001895     -0.001323      0.000149
      3.38479      1.20181      3.38108         0.013245      0.007412     -0.008642
      3.69578      0.89685      6.61244        -0.002584     -0.001460      0.004210
      4.54287      3.39139      6.99056         0.000267      0.000716     -0.000347
     -4.60349     -1.84006      8.14805         0.000880     -0.000401      0.001746
     -1.87269     -0.24985      8.20125         0.000909      0.000036     -0.000115
     -1.86756     -0.30561     11.36278        -0.000516     -0.001405     -0.000419
     -0.66387      5.03104      6.38560        -0.003313      0.003837      0.003222
     -0.60646      1.96163      6.47255         0.001430      0.000026     -0.000251
     -0.56713      1.96826      3.34191         0.004763     -0.003205     -0.000650
      0.73096     -1.93557      8.22386        -0.000149      0.000289     -0.000366
      0.75645     -1.94228     11.43895        -0.000690     -0.001130     -0.000744
      0.88205     -4.99700      8.30373        -0.006555     -0.006166      0.000984
      2.09067      0.23415      3.39693        -0.000248      0.006235      0.004986
      4.92832      1.87813      6.46515         0.003827      0.003027      0.000435
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26601624 eV

  ML energy  without entropy=     -319.26601624  ML energy(sigma->0) =     -319.26601624

      MLFF:  cpu time      0.0098: real time      0.0150
     LOOP+:  cpu time      0.0098: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.01472844 E(eV): -.31926602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       14  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46119   -14.09977   -13.43737     1.05848    -1.06921    -0.33003
  in kB     -28.79697   -28.07727   -26.75823     2.10778    -2.12914    -0.65720
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -28.797     -28.077     -26.758       2.108      -2.129      -0.657
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12496      0.22860      6.50622        -0.002052     -0.005023     -0.017470
      0.32476     -4.15059      4.77503         0.015123      0.047667     -0.000841
      1.21357     -2.37191      4.80153        -0.067196     -0.112918      0.024989
      0.25899     -1.98131      5.15848         0.007128     -0.001306     -0.002649
      1.43143     -2.44157      3.73761         0.002355     -0.004901     -0.010868
      1.95557     -2.67876      5.53514        -0.008262     -0.000705      0.003536
     -5.02591     -1.76453      9.71720        -0.000605      0.001253     -0.000472
     -4.20419     -3.37848      7.78889        -0.000194      0.000595     -0.000750
     -3.33772     -0.86523      7.87217        -0.000769      0.001556      0.000610
     -1.75642      0.13206      9.79168         0.000395      0.000439     -0.000440
     -1.74383      1.34501      2.42588         0.000144      0.001178      0.000489
     -1.71754      1.12240      7.34578        -0.001909      0.000317      0.001935
     -1.04255      1.89666      4.89505        -0.000087      0.000208     -0.000111
     -0.78728      3.52102      6.96743        -0.001422     -0.000814      0.000029
     -0.73933     -1.33851      7.78504         0.000038     -0.001558     -0.000156
     -0.52645     -1.04450     11.90046         0.000384      0.000511      0.000385
     -4.46490      1.93662      9.65500         0.028363      0.025096      0.003425
      0.72561     -3.49350      7.69095         0.000564      0.000757     -0.003016
      0.84571      5.57061      6.65875         0.002494      0.000299     -0.001370
      0.77340      1.10176      3.07454        -0.004063      0.002812     -0.007015
      0.88029     -1.86734      9.83246        -0.000049     -0.000010     -0.002207
      0.87943      1.42677      6.69311         0.000583      0.003416      0.006183
      1.47821     -4.92015      9.80416         0.000739      0.000522     -0.000819
      1.92765     -1.14812      7.53185         0.000912     -0.001837     -0.000719
      1.94914     -0.51091      4.85132         0.015735      0.032315      0.004924
     -2.09019      1.05678     12.22500        -0.002186      0.001303     -0.000914
     -5.85305     -1.32828      7.24039         0.000153      0.001736     -0.000456
     -1.75012      5.95482      7.16923         0.001674     -0.001161      0.000150
      3.38483      1.20184      3.38100         0.012685      0.007995     -0.010131
      3.69580      0.89685      6.61249        -0.002431     -0.001229      0.004838
      4.54287      3.39140      6.99055         0.000343      0.001061     -0.000188
     -4.60349     -1.84007      8.14806         0.001059     -0.000420      0.001607
     -1.87269     -0.24986      8.20124         0.001358      0.000097      0.000038
     -1.86756     -0.30562     11.36279        -0.000467     -0.001091     -0.000304
     -0.66388      5.03105      6.38561        -0.003443      0.003750      0.003622
     -0.60646      1.96162      6.47254         0.002403      0.000041     -0.000182
     -0.56711      1.96826      3.34191         0.004697     -0.003126     -0.000400
      0.73097     -1.93555      8.22385        -0.000176     -0.000112     -0.000340
      0.75646     -1.94228     11.43895        -0.000843     -0.000996     -0.001045
      0.88202     -4.99701      8.30374        -0.005702     -0.005847      0.000745
      2.09068      0.23418      3.39702        -0.000492      0.005976      0.005391
      4.92833      1.87814      6.46515         0.003021      0.002157     -0.000035
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26624994 eV

  ML energy  without entropy=     -319.26624994  ML energy(sigma->0) =     -319.26624994

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.01645665 E(eV): -.31926625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       15  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46088   -14.10875   -13.44925     1.04420    -1.07365    -0.33042
  in kB     -28.79636   -28.09516   -26.78188     2.07934    -2.13800    -0.65797
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.89 kB
  Total+kin.   -28.796     -28.095     -26.782       2.080      -2.138      -0.658
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12495      0.22858      6.50615        -0.001729     -0.004923     -0.020737
      0.32487     -4.15006      4.77506         0.010422      0.049297      0.001316
      1.21289     -2.37323      4.80167        -0.064335     -0.133172      0.002912
      0.25902     -1.98121      5.15812        -0.001144      0.001797      0.001564
      1.43158     -2.44189      3.73744        -0.000557     -0.003817      0.001166
      1.95539     -2.67888      5.53514        -0.007023     -0.002047      0.007290
     -5.02592     -1.76452      9.71719        -0.000561      0.001343      0.000040
     -4.20419     -3.37847      7.78889        -0.000206      0.000513     -0.000820
     -3.33772     -0.86521      7.87218        -0.001059      0.001757      0.000699
     -1.75641      0.13206      9.79168         0.000273      0.000671     -0.000475
     -1.74383      1.34503      2.42589         0.000306      0.001232      0.000596
     -1.71755      1.12241      7.34579        -0.002241      0.000659      0.002151
     -1.04255      1.89666      4.89505        -0.000168      0.000172     -0.000289
     -0.78729      3.52102      6.96744        -0.001725     -0.000441     -0.000061
     -0.73933     -1.33853      7.78504        -0.000282     -0.001441     -0.000270
     -0.52645     -1.04449     11.90046         0.000588      0.000416      0.000374
     -4.46465      1.93687      9.65513         0.038472      0.033903      0.003025
      0.72563     -3.49350      7.69092         0.000635      0.000686     -0.003225
      0.84572      5.57061      6.65873         0.002022     -0.000127     -0.001473
      0.77337      1.10179      3.07449        -0.002944      0.002625     -0.008035
      0.88028     -1.86734      9.83245        -0.000025      0.000003     -0.001588
      0.87943      1.42680      6.69317         0.000060      0.003655      0.006746
      1.47822     -4.92014      9.80415         0.000846      0.000706     -0.000542
      1.92765     -1.14813      7.53184         0.000842     -0.002354     -0.000399
      1.94925     -0.51060      4.85128         0.017155      0.038206      0.007496
     -2.09020      1.05678     12.22499        -0.001921      0.001260     -0.001423
     -5.85304     -1.32828      7.24040         0.000127      0.001756     -0.000514
     -1.75011      5.95481      7.16925         0.001229     -0.000904      0.000347
      3.38489      1.20188      3.38093         0.010740      0.007743     -0.011701
      3.69580      0.89686      6.61253        -0.001566     -0.000524      0.005475
      4.54287      3.39140      6.99054         0.000410      0.001302     -0.000049
     -4.60349     -1.84007      8.14806         0.001072     -0.000461      0.001384
     -1.87269     -0.24987      8.20124         0.001710     -0.000017      0.000116
     -1.86756     -0.30563     11.36279        -0.000313     -0.000755     -0.000096
     -0.66390      5.03107      6.38561        -0.003089      0.003517      0.003613
     -0.60645      1.96162      6.47254         0.003312     -0.000135     -0.000175
     -0.56708      1.96825      3.34190         0.004410     -0.002818     -0.000153
      0.73098     -1.93554      8.22385         0.000004     -0.000290     -0.000407
      0.75646     -1.94228     11.43895        -0.000840     -0.000747     -0.001322
      0.88200     -4.99703      8.30375        -0.004398     -0.005051      0.000610
      2.09068      0.23421      3.39709        -0.000316      0.005784      0.007218
      4.92834      1.87815      6.46516         0.001808      0.001021     -0.000386
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26652546 eV

  ML energy  without entropy=     -319.26652546  ML energy(sigma->0) =     -319.26652546

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.01823161 E(eV): -.31926653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       16  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46221   -14.11761   -13.46029     1.03101    -1.07665    -0.33144
  in kB     -28.79902   -28.11281   -26.80386     2.05307    -2.14396    -0.66001
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -28.799     -28.112     -26.804       2.053      -2.144      -0.660
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12494      0.22855      6.50608        -0.001552     -0.004936     -0.023637
      0.32499     -4.14953      4.77509         0.007042      0.052445      0.003357
      1.21219     -2.37461      4.80177        -0.063798     -0.153178     -0.012868
      0.25902     -1.98112      5.15787        -0.007491      0.004085      0.004444
      1.43168     -2.44216      3.73733        -0.002716     -0.003089      0.010013
      1.95517     -2.67898      5.53523        -0.006463     -0.003168      0.009455
     -5.02593     -1.76450      9.71718        -0.000497      0.001436      0.000492
     -4.20420     -3.37846      7.78889        -0.000218      0.000433     -0.000860
     -3.33772     -0.86520      7.87219        -0.001196      0.002037      0.000825
     -1.75640      0.13207      9.79167         0.000147      0.000940     -0.000460
     -1.74383      1.34504      2.42590         0.000432      0.001280      0.000671
     -1.71757      1.12241      7.34581        -0.002516      0.001102      0.002296
     -1.04254      1.89666      4.89505        -0.000235      0.000135     -0.000378
     -0.78731      3.52102      6.96744        -0.002028     -0.000078     -0.000105
     -0.73933     -1.33854      7.78504        -0.000617     -0.001341     -0.000402
     -0.52644     -1.04449     11.90046         0.000712      0.000378      0.000339
     -4.46438      1.93713      9.65522         0.047511      0.041632      0.002658
      0.72564     -3.49350      7.69089         0.000721      0.000476     -0.003508
      0.84573      5.57061      6.65872         0.001486     -0.000546     -0.001572
      0.77335      1.10181      3.07443        -0.001808      0.002430     -0.009085
      0.88028     -1.86735      9.83244        -0.000041     -0.000000     -0.000930
      0.87944      1.42683      6.69324        -0.000399      0.003898      0.007350
      1.47823     -4.92014      9.80415         0.000987      0.000883     -0.000334
      1.92766     -1.14814      7.53183         0.000707     -0.002811     -0.000147
      1.94937     -0.51029      4.85127         0.018664      0.044624      0.008536
     -2.09021      1.05679     12.22497        -0.001565      0.001161     -0.002026
     -5.85304     -1.32827      7.24039         0.000125      0.001718     -0.000535
     -1.75010      5.95480      7.16926         0.000679     -0.000592      0.000662
      3.38496      1.20192      3.38084         0.008210      0.007119     -0.013352
      3.69581      0.89686      6.61257        -0.000332      0.000410      0.006127
      4.54287      3.39141      6.99054         0.000488      0.001432      0.000063
     -4.60349     -1.84007      8.14807         0.000944     -0.000526      0.001140
     -1.87268     -0.24987      8.20124         0.001958     -0.000255      0.000132
     -1.86756     -0.30564     11.36279        -0.000095     -0.000503      0.000161
     -0.66391      5.03109      6.38562        -0.002589      0.003206      0.003475
     -0.60644      1.96161      6.47254         0.004085     -0.000383     -0.000204
     -0.56706      1.96824      3.34190         0.004081     -0.002431      0.000044
      0.73099     -1.93553      8.22384         0.000319     -0.000266     -0.000485
      0.75646     -1.94228     11.43895        -0.000717     -0.000456     -0.001536
      0.88197     -4.99705      8.30376        -0.002984     -0.004033      0.000590
      2.09068      0.23424      3.39715         0.000120      0.005499      0.010178
      4.92835      1.87816      6.46517         0.000440     -0.000165     -0.000585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26684088 eV

  ML energy  without entropy=     -319.26684088  ML energy(sigma->0) =     -319.26684088

      MLFF:  cpu time      0.0098: real time      0.0171
     LOOP+:  cpu time      0.0098: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.02002859 E(eV): -.31926684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       17  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.46713   -14.12520   -13.46630     1.02232    -1.07867    -0.33323
  in kB     -28.80882   -28.12792   -26.81583     2.03577    -2.14799    -0.66358
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.92 kB
  Total+kin.   -28.809     -28.127     -26.816       2.036      -2.148      -0.664
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.22853      6.50599        -0.001448     -0.005032     -0.026227
      0.32509     -4.14899      4.77512         0.007189      0.059133      0.005086
      1.21151     -2.37605      4.80181        -0.069447     -0.171497     -0.015451
      0.25893     -1.98101      5.15776        -0.008534      0.004168      0.004748
      1.43171     -2.44239      3.73737        -0.003131     -0.003024      0.010967
      1.95494     -2.67910      5.53541        -0.007259     -0.003775      0.009364
     -5.02593     -1.76449      9.71718        -0.000411      0.001534      0.000798
     -4.20420     -3.37845      7.78889        -0.000227      0.000387     -0.000880
     -3.33773     -0.86519      7.87220        -0.001222      0.002378      0.000982
     -1.75640      0.13207      9.79167         0.000009      0.001237     -0.000402
     -1.74383      1.34505      2.42590         0.000506      0.001331      0.000705
     -1.71758      1.12242      7.34582        -0.002758      0.001568      0.002399
     -1.04254      1.89667      4.89505        -0.000292      0.000097     -0.000376
     -0.78732      3.52101      6.96745        -0.002285      0.000175     -0.000127
     -0.73933     -1.33856      7.78504        -0.000912     -0.001285     -0.000562
     -0.52644     -1.04448     11.90046         0.000757      0.000398      0.000293
     -4.46408      1.93741      9.65530         0.053400      0.046291      0.002355
      0.72565     -3.49349      7.69086         0.000809      0.000183     -0.003874
      0.84574      5.57061      6.65871         0.001038     -0.000890     -0.001674
      0.77333      1.10183      3.07436        -0.000893      0.002367     -0.010150
      0.88027     -1.86735      9.83243        -0.000085     -0.000019     -0.000369
      0.87944      1.42687      6.69330        -0.000751      0.004121      0.007994
      1.47824     -4.92013      9.80414         0.001152      0.001049     -0.000221
      1.92766     -1.14815      7.53182         0.000554     -0.003192     -0.000005
      1.94950     -0.50996      4.85128         0.020293      0.051379      0.008366
     -2.09023      1.05680     12.22496        -0.001194      0.001089     -0.002646
     -5.85304     -1.32826      7.24039         0.000150      0.001655     -0.000521
     -1.75009      5.95479      7.16927         0.000127     -0.000291      0.001012
      3.38503      1.20197      3.38075         0.005810      0.006543     -0.015082
      3.69581      0.89686      6.61262         0.000942      0.001347      0.006807
      4.54287      3.39142      6.99053         0.000580      0.001468      0.000145
     -4.60349     -1.84007      8.14807         0.000718     -0.000615      0.000923
     -1.87268     -0.24988      8.20123         0.002116     -0.000554      0.000101
     -1.86756     -0.30565     11.36279         0.000142     -0.000408      0.000426
     -0.66392      5.03111      6.38563        -0.002190      0.002900      0.003408
     -0.60643      1.96161      6.47254         0.004693     -0.000613     -0.000254
     -0.56704      1.96823      3.34189         0.003858     -0.002100      0.000162
      0.73099     -1.93553      8.22384         0.000693     -0.000081     -0.000506
      0.75646     -1.94229     11.43895        -0.000521     -0.000183     -0.001658
      0.88195     -4.99707      8.30376        -0.001760     -0.003044      0.000674
      2.09068      0.23427      3.39721         0.000635      0.005033      0.013899
      4.92836      1.87817      6.46517        -0.000853     -0.001229     -0.000629
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26721024 eV

  ML energy  without entropy=     -319.26721024  ML energy(sigma->0) =     -319.26721024

      MLFF:  cpu time      0.0098: real time      0.0141
     LOOP+:  cpu time      0.0098: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.02186941 E(eV): -.31926721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       18  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47499   -14.13164   -13.46799     1.01734    -1.08025    -0.33530
  in kB     -28.82445   -28.14075   -26.81919     2.02586    -2.15113    -0.66769
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.93 kB
  Total+kin.   -28.824     -28.140     -26.819       2.026      -2.151      -0.668
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.22851      6.50590        -0.001368     -0.005188     -0.028582
      0.32518     -4.14845      4.77515         0.010130      0.068567      0.006526
      1.21083     -2.37754      4.80179        -0.080368     -0.188278     -0.007956
      0.25877     -1.98088      5.15774        -0.005281      0.002481      0.003022
      1.43170     -2.44259      3.73754        -0.002173     -0.003485      0.005757
      1.95470     -2.67922      5.53564        -0.008855     -0.004066      0.007795
     -5.02594     -1.76448      9.71718        -0.000310      0.001635      0.000925
     -4.20420     -3.37845      7.78888        -0.000235      0.000399     -0.000889
     -3.33774     -0.86517      7.87221        -0.001194      0.002749      0.001159
     -1.75640      0.13208      9.79167        -0.000136      0.001547     -0.000322
     -1.74383      1.34506      2.42591         0.000523      0.001390      0.000693
     -1.71760      1.12243      7.34584        -0.002979      0.002019      0.002489
     -1.04254      1.89667      4.89505        -0.000348      0.000064     -0.000298
     -0.78734      3.52101      6.96745        -0.002499      0.000282     -0.000128
     -0.73934     -1.33857      7.78504        -0.001131     -0.001300     -0.000734
     -0.52643     -1.04448     11.90046         0.000745      0.000461      0.000246
     -4.46376      1.93771      9.65536         0.056803      0.048542      0.002110
      0.72566     -3.49349      7.69083         0.000894     -0.000115     -0.004313
      0.84576      5.57061      6.65869         0.000767     -0.001122     -0.001777
      0.77331      1.10185      3.07430        -0.000331      0.002503     -0.011203
      0.88027     -1.86735      9.83242        -0.000149     -0.000048      0.000009
      0.87944      1.42689      6.69336        -0.000975      0.004312      0.008676
      1.47825     -4.92013      9.80414         0.001327      0.001201     -0.000206
      1.92766     -1.14817      7.53181         0.000421     -0.003480      0.000016
      1.94963     -0.50962      4.85130         0.022003      0.058241      0.007514
     -2.09024      1.05681     12.22494        -0.000862      0.001099     -0.003219
     -5.85304     -1.32825      7.24039         0.000198      0.001591     -0.000483
     -1.75009      5.95479      7.16928        -0.000362     -0.000099      0.001330
      3.38508      1.20202      3.38066         0.004051      0.006300     -0.016855
      3.69581      0.89686      6.61266         0.002003      0.002115      0.007523
      4.54287      3.39143      6.99053         0.000689      0.001444      0.000194
     -4.60349     -1.84008      8.14808         0.000445     -0.000723      0.000764
     -1.87267     -0.24988      8.20123         0.002201     -0.000848      0.000036
     -1.86756     -0.30565     11.36279         0.000356     -0.000494      0.000668
     -0.66394      5.03112      6.38565        -0.001990      0.002682      0.003471
     -0.60642      1.96161      6.47253         0.005142     -0.000789     -0.000323
     -0.56702      1.96822      3.34189         0.003840     -0.001921      0.000190
      0.73099     -1.93552      8.22384         0.001059      0.000220     -0.000439
      0.75646     -1.94229     11.43894        -0.000295      0.000030     -0.001667
      0.88193     -4.99709      8.30377        -0.000939     -0.002289      0.000834
      2.09068      0.23430      3.39727         0.001074      0.004418      0.017986
      4.92836      1.87817      6.46517        -0.001894     -0.002047     -0.000539
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26763420 eV

  ML energy  without entropy=     -319.26763420  ML energy(sigma->0) =     -319.26763420

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.02376207 E(eV): -.31926763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       19  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48361   -14.13782   -13.46881     1.01292    -1.08183    -0.33713
  in kB     -28.84163   -28.15305   -26.82083     2.01706    -2.15428    -0.67134
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -28.842     -28.153     -26.821       2.017      -2.154      -0.671
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12491      0.22848      6.50580        -0.001286     -0.005388     -0.030813
      0.32527     -4.14790      4.77520         0.013558      0.078563      0.007849
      1.21016     -2.37906      4.80175        -0.092888     -0.204932      0.001336
      0.25860     -1.98077      5.15776        -0.001177      0.000495      0.000788
      1.43166     -2.44275      3.73771        -0.000951     -0.004115     -0.000482
      1.95443     -2.67935      5.53589        -0.010231     -0.004431      0.006080
     -5.02594     -1.76447      9.71718        -0.000204      0.001736      0.000900
     -4.20420     -3.37844      7.78888        -0.000247      0.000479     -0.000899
     -3.33774     -0.86516      7.87221        -0.001164      0.003122      0.001348
     -1.75640      0.13209      9.79166        -0.000280      0.001858     -0.000238
     -1.74383      1.34507      2.42592         0.000488      0.001460      0.000646
     -1.71762      1.12244      7.34586        -0.003202      0.002443      0.002607
     -1.04254      1.89667      4.89505        -0.000411      0.000042     -0.000169
     -0.78736      3.52101      6.96745        -0.002706      0.000261     -0.000100
     -0.73934     -1.33858      7.78504        -0.001255     -0.001390     -0.000899
     -0.52643     -1.04448     11.90047         0.000706      0.000549      0.000203
     -4.46342      1.93800      9.65540         0.059939      0.050532      0.001898
      0.72566     -3.49349      7.69080         0.000974     -0.000347     -0.004807
      0.84576      5.57060      6.65868         0.000674     -0.001245     -0.001869
      0.77330      1.10187      3.07423        -0.000119      0.002823     -0.012234
      0.88027     -1.86735      9.83241        -0.000225     -0.000082      0.000184
      0.87944      1.42692      6.69341        -0.001087      0.004483      0.009400
      1.47826     -4.92012      9.80413         0.001504      0.001341     -0.000271
      1.92767     -1.14819      7.53181         0.000328     -0.003676     -0.000061
      1.94977     -0.50928      4.85134         0.023742      0.065100      0.006518
     -2.09025      1.05681     12.22492        -0.000587      0.001209     -0.003714
     -5.85303     -1.32824      7.24039         0.000260      0.001540     -0.000429
     -1.75009      5.95478      7.16929        -0.000769     -0.000091      0.001580
      3.38513      1.20206      3.38056         0.003122      0.006490     -0.018643
      3.69582      0.89687      6.61271         0.002738      0.002644      0.008278
      4.54288      3.39144      6.99053         0.000804      0.001395      0.000213
     -4.60349     -1.84008      8.14808         0.000172     -0.000845      0.000671
     -1.87267     -0.24988      8.20123         0.002237     -0.001091     -0.000051
     -1.86756     -0.30565     11.36279         0.000520     -0.000740      0.000871
     -0.66395      5.03114      6.38566        -0.001956      0.002605      0.003616
     -0.60640      1.96160      6.47253         0.005478     -0.000925     -0.000420
     -0.56700      1.96821      3.34189         0.004052     -0.001928      0.000140
      0.73100     -1.93552      8.22383         0.001379      0.000594     -0.000288
      0.75646     -1.94229     11.43894        -0.000072      0.000165     -0.001568
      0.88192     -4.99710      8.30377        -0.000595     -0.001874      0.001035
      2.09069      0.23432      3.39733         0.001346      0.003756      0.022145
      4.92836      1.87817      6.46517        -0.002612     -0.002585     -0.000353
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26810941 eV

  ML energy  without entropy=     -319.26810941  ML energy(sigma->0) =     -319.26810941

      MLFF:  cpu time      0.0113: real time      0.0119
     LOOP+:  cpu time      0.0113: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.02569182 E(eV): -.31926811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       20  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49148   -14.14456   -13.47172     1.00647    -1.08366    -0.33846
  in kB     -28.85729   -28.16646   -26.82662     2.00421    -2.15792    -0.67398
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.95 kB
  Total+kin.   -28.857     -28.166     -26.827       2.004      -2.158      -0.674
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22846      6.50570        -0.001199     -0.005628     -0.033028
      0.32537     -4.14732      4.77525         0.015711      0.087524      0.009216
      1.20946     -2.38062      4.80173        -0.103915     -0.222846      0.006096
      0.25848     -1.98070      5.15778         0.001000     -0.000599     -0.000732
      1.43163     -2.44290      3.73781        -0.000346     -0.004644     -0.003757
      1.95415     -2.67948      5.53611        -0.010790     -0.005102      0.005101
     -5.02594     -1.76446      9.71718        -0.000099      0.001838      0.000776
     -4.20421     -3.37844      7.78887        -0.000264      0.000615     -0.000913
     -3.33775     -0.86514      7.87222        -0.001165      0.003481      0.001542
     -1.75639      0.13210      9.79166        -0.000416      0.002164     -0.000166
     -1.74383      1.34508      2.42592         0.000417      0.001544      0.000577
     -1.71764      1.12245      7.34587        -0.003441      0.002845      0.002775
     -1.04254      1.89667      4.89505        -0.000487      0.000035     -0.000019
     -0.78737      3.52101      6.96745        -0.002936      0.000157     -0.000040
     -0.73935     -1.33859      7.78503        -0.001296     -0.001545     -0.001046
     -0.52642     -1.04447     11.90047         0.000671      0.000640      0.000166
     -4.46308      1.93830      9.65543         0.064545      0.053936      0.001693
      0.72567     -3.49349      7.69077         0.001055     -0.000476     -0.005340
      0.84577      5.57060      6.65867         0.000723     -0.001289     -0.001950
      0.77329      1.10189      3.07416        -0.000172      0.003275     -0.013248
      0.88027     -1.86735      9.83241        -0.000309     -0.000117      0.000197
      0.87943      1.42695      6.69347        -0.001121      0.004651      0.010170
      1.47827     -4.92011      9.80413         0.001677      0.001475     -0.000383
      1.92767     -1.14821      7.53180         0.000279     -0.003797     -0.000204
      1.94991     -0.50892      4.85137         0.025486      0.071964      0.005744
     -2.09026      1.05682     12.22490        -0.000368      0.001412     -0.004136
     -5.85303     -1.32823      7.24038         0.000323      0.001507     -0.000371
     -1.75009      5.95478      7.16930        -0.001107     -0.000283      0.001766
      3.38517      1.20210      3.38046         0.002952      0.007076     -0.020445
      3.69582      0.89688      6.61276         0.003160      0.002948      0.009079
      4.54288      3.39145      6.99053         0.000922      0.001352      0.000206
     -4.60349     -1.84008      8.14809        -0.000070     -0.000978      0.000635
     -1.87266     -0.24989      8.20123         0.002247     -0.001268     -0.000152
     -1.86756     -0.30566     11.36279         0.000627     -0.001098      0.001036
     -0.66395      5.03115      6.38567        -0.002019      0.002677      0.003782
     -0.60639      1.96160      6.47253         0.005757     -0.001048     -0.000547
     -0.56699      1.96820      3.34189         0.004466     -0.002106      0.000033
      0.73100     -1.93552      8.22383         0.001644      0.001008     -0.000081
      0.75646     -1.94229     11.43893         0.000131      0.000228     -0.001384
      0.88191     -4.99711      8.30377        -0.000678     -0.001797      0.001251
      2.09069      0.23434      3.39739         0.001437      0.003151      0.026215
      4.92836      1.87816      6.46517        -0.003031     -0.002882     -0.000113
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26864189 eV

  ML energy  without entropy=     -319.26864189  ML energy(sigma->0) =     -319.26864189

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.02765707 E(eV): -.31926864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       21  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.49824   -14.15206   -13.47731     0.99749    -1.08577    -0.33937
  in kB     -28.87076   -28.18140   -26.83775     1.98633    -2.16212    -0.67580
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.96 kB
  Total+kin.   -28.871     -28.181     -26.838       1.987      -2.162      -0.676
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22844      6.50559        -0.001111     -0.005900     -0.035287
      0.32547     -4.14672      4.77530         0.016303      0.095213      0.010672
      1.20874     -2.38221      4.80174        -0.112552     -0.242440      0.005094
      0.25842     -1.98066      5.15779         0.000630     -0.000527     -0.001211
      1.43161     -2.44305      3.73783        -0.000549     -0.005016     -0.003300
      1.95385     -2.67962      5.53631        -0.010611     -0.006043      0.004938
     -5.02595     -1.76445      9.71719         0.000001      0.001941      0.000605
     -4.20421     -3.37844      7.78887        -0.000291      0.000787     -0.000934
     -3.33776     -0.86512      7.87223        -0.001212      0.003823      0.001737
     -1.75640      0.13211      9.79166        -0.000544      0.002463     -0.000116
     -1.74382      1.34509      2.42593         0.000332      0.001639      0.000506
     -1.71766      1.12246      7.34589        -0.003703      0.003227      0.002996
     -1.04255      1.89667      4.89505        -0.000576      0.000041      0.000122
     -0.78739      3.52101      6.96745        -0.003195      0.000012      0.000046
     -0.73935     -1.33860      7.78503        -0.001283     -0.001742     -0.001172
     -0.52642     -1.04447     11.90047         0.000659      0.000721      0.000136
     -4.46273      1.93860      9.65545         0.070902      0.059021      0.001482
      0.72568     -3.49349      7.69074         0.001137     -0.000504     -0.005898
      0.84578      5.57059      6.65866         0.000860     -0.001288     -0.002020
      0.77328      1.10191      3.07409        -0.000382      0.003796     -0.014253
      0.88027     -1.86735      9.83241        -0.000396     -0.000151      0.000112
      0.87943      1.42698      6.69353        -0.001118      0.004828      0.010980
      1.47828     -4.92011      9.80413         0.001845      0.001605     -0.000510
      1.92767     -1.14823      7.53180         0.000262     -0.003872     -0.000386
      1.95004     -0.50854      4.85141         0.027231      0.078838      0.005340
     -2.09026      1.05683     12.22488        -0.000192      0.001680     -0.004503
     -5.85303     -1.32822      7.24038         0.000381      0.001495     -0.000315
     -1.75009      5.95478      7.16931        -0.001394     -0.000629      0.001913
      3.38520      1.20215      3.38035         0.003336      0.007946     -0.022265
      3.69584      0.89689      6.61281         0.003348      0.003085      0.009921
      4.54288      3.39146      6.99053         0.001039      0.001335      0.000183
     -4.60349     -1.84008      8.14809        -0.000266     -0.001117      0.000639
     -1.87265     -0.24989      8.20123         0.002256     -0.001384     -0.000258
     -1.86756     -0.30566     11.36279         0.000686     -0.001512      0.001172
     -0.66396      5.03116      6.38568        -0.002141      0.002869      0.003947
     -0.60637      1.96160      6.47253         0.006028     -0.001177     -0.000698
     -0.56697      1.96820      3.34189         0.005020     -0.002407     -0.000107
      0.73101     -1.93552      8.22383         0.001868      0.001434      0.000146
      0.75646     -1.94229     11.43893         0.000305      0.000233     -0.001151
      0.88190     -4.99712      8.30378        -0.001074     -0.001989      0.001461
      2.09069      0.23435      3.39746         0.001382      0.002671      0.030092
      4.92836      1.87816      6.46517        -0.003225     -0.003008      0.000142
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26923837 eV

  ML energy  without entropy=     -319.26923837  ML energy(sigma->0) =     -319.26923837

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.02966559 E(eV): -.31926924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       22  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50455   -14.16015   -13.48431     0.98714    -1.08816    -0.34015
  in kB     -28.88333   -28.19751   -26.85169     1.96571    -2.16688    -0.67734
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.98 kB
  Total+kin.   -28.883     -28.197     -26.852       1.966      -2.167      -0.677
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22842      6.50549        -0.001031     -0.006198     -0.037607
      0.32558     -4.14609      4.77537         0.016158      0.102400      0.012174
      1.20799     -2.38384      4.80175        -0.119811     -0.263264      0.001016
      0.25839     -1.98064      5.15778        -0.001161      0.000230     -0.001052
      1.43159     -2.44319      3.73781        -0.001207     -0.005323     -0.000853
      1.95355     -2.67977      5.53648        -0.010188     -0.007063      0.005153
     -5.02595     -1.76444      9.71719         0.000098      0.002049      0.000428
     -4.20421     -3.37843      7.78886        -0.000324      0.000970     -0.000962
     -3.33776     -0.86511      7.87224        -0.001305      0.004148      0.001931
     -1.75640      0.13212      9.79166        -0.000666      0.002753     -0.000087
     -1.74382      1.34510      2.42593         0.000254      0.001743      0.000446
     -1.71767      1.12248      7.34590        -0.003989      0.003582      0.003262
     -1.04255      1.89667      4.89505        -0.000675      0.000056      0.000232
     -0.78740      3.52101      6.96745        -0.003467     -0.000144      0.000144
     -0.73936     -1.33861      7.78502        -0.001250     -0.001954     -0.001284
     -0.52641     -1.04447     11.90047         0.000681      0.000784      0.000113
     -4.46237      1.93890      9.65547         0.078197      0.064999      0.001272
      0.72568     -3.49349      7.69071         0.001221     -0.000457     -0.006467
      0.84578      5.57058      6.65865         0.001039     -0.001269     -0.002086
      0.77328      1.10193      3.07402        -0.000647      0.004335     -0.015257
      0.88026     -1.86735      9.83241        -0.000483     -0.000183     -0.000003
      0.87942      1.42701      6.69359        -0.001112      0.005025      0.011819
      1.47829     -4.92010      9.80413         0.002009      0.001735     -0.000629
      1.92767     -1.14825      7.53180         0.000262     -0.003931     -0.000586
      1.95018     -0.50815      4.85144         0.028989      0.085715      0.005290
     -2.09027      1.05684     12.22486        -0.000049      0.001986     -0.004839
     -5.85303     -1.32821      7.24038         0.000429      0.001506     -0.000267
     -1.75009      5.95478      7.16932        -0.001645     -0.001052      0.002056
      3.38522      1.20219      3.38024         0.004029      0.008972     -0.024108
      3.69585      0.89691      6.61286         0.003405      0.003125      0.010790
      4.54289      3.39146      6.99053         0.001154      0.001352      0.000153
     -4.60349     -1.84009      8.14809        -0.000409     -0.001257      0.000666
     -1.87265     -0.24990      8.20123         0.002283     -0.001460     -0.000365
     -1.86756     -0.30567     11.36280         0.000714     -0.001932      0.001291
     -0.66397      5.03117      6.38569        -0.002311      0.003134      0.004124
     -0.60635      1.96159      6.47253         0.006329     -0.001337     -0.000865
     -0.56696      1.96819      3.34189         0.005647     -0.002779     -0.000259
      0.73101     -1.93551      8.22383         0.002072      0.001853      0.000359
      0.75646     -1.94229     11.43892         0.000449      0.000199     -0.000907
      0.88190     -4.99713      8.30378        -0.001649     -0.002349      0.001655
      2.09070      0.23436      3.39754         0.001245      0.002341      0.033723
      4.92835      1.87815      6.46517        -0.003285     -0.003040      0.000385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26990169 eV

  ML energy  without entropy=     -319.26990169  ML energy(sigma->0) =     -319.26990169

      MLFF:  cpu time      0.0097: real time      0.0157
     LOOP+:  cpu time      0.0097: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.03171940 E(eV): -.31926990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       23  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51143   -14.16854   -13.49119     0.97679    -1.09080    -0.34089
  in kB     -28.89702   -28.21422   -26.86539     1.94511    -2.17213    -0.67882
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.99 kB
  Total+kin.   -28.897     -28.214     -26.865       1.945      -2.172      -0.679
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22841      6.50538        -0.000965     -0.006515     -0.039990
      0.32569     -4.14545      4.77544         0.016246      0.109993      0.013659
      1.20723     -2.38550      4.80177        -0.127251     -0.284675     -0.002767
      0.25836     -1.98063      5.15776        -0.002860      0.001007     -0.000843
      1.43156     -2.44333      3.73778        -0.001855     -0.005682      0.001383
      1.95327     -2.67993      5.53663        -0.009984     -0.007989      0.005275
     -5.02595     -1.76443      9.71719         0.000193      0.002164      0.000271
     -4.20421     -3.37843      7.78886        -0.000363      0.001144     -0.000996
     -3.33777     -0.86509      7.87225        -0.001433      0.004465      0.002123
     -1.75640      0.13213      9.79166        -0.000784      0.003035     -0.000078
     -1.74382      1.34510      2.42593         0.000197      0.001855      0.000408
     -1.71769      1.12249      7.34592        -0.004296      0.003907      0.003559
     -1.04255      1.89667      4.89505        -0.000780      0.000074      0.000302
     -0.78742      3.52101      6.96745        -0.003735     -0.000295      0.000241
     -0.73937     -1.33862      7.78502        -0.001227     -0.002160     -0.001390
     -0.52641     -1.04446     11.90047         0.000735      0.000826      0.000098
     -4.46200      1.93921      9.65548         0.085521      0.070959      0.001040
      0.72569     -3.49349      7.69068         0.001309     -0.000369     -0.007043
      0.84579      5.57058      6.65864         0.001222     -0.001255     -0.002153
      0.77328      1.10195      3.07394        -0.000899      0.004859     -0.016269
      0.88026     -1.86735      9.83241        -0.000566     -0.000214     -0.000102
      0.87942      1.42703      6.69364        -0.001128      0.005244      0.012676
      1.47830     -4.92009      9.80412         0.002169      0.001865     -0.000726
      1.92768     -1.14827      7.53180         0.000266     -0.004001     -0.000794
      1.95033     -0.50775      4.85147         0.030780      0.092610      0.005502
     -2.09027      1.05684     12.22484         0.000071      0.002303     -0.005163
     -5.85303     -1.32820      7.24038         0.000466      0.001536     -0.000228
     -1.75010      5.95477      7.16933        -0.001875     -0.001479      0.002223
      3.38524      1.20223      3.38012         0.004827      0.010047     -0.025982
      3.69587      0.89692      6.61291         0.003425      0.003133      0.011678
      4.54289      3.39147      6.99053         0.001265      0.001403      0.000125
     -4.60349     -1.84009      8.14809        -0.000504     -0.001396      0.000702
     -1.87264     -0.24990      8.20123         0.002337     -0.001517     -0.000468
     -1.86755     -0.30567     11.36280         0.000727     -0.002326      0.001405
     -0.66398      5.03118      6.38571        -0.002532      0.003426      0.004334
     -0.60633      1.96159      6.47253         0.006643     -0.001528     -0.001010
     -0.56694      1.96818      3.34189         0.006294     -0.003174     -0.000407
      0.73102     -1.93551      8.22383         0.002275      0.002252      0.000538
      0.75646     -1.94229     11.43892         0.000567      0.000143     -0.000679
      0.88189     -4.99714      8.30379        -0.002289     -0.002784      0.001830
      2.09070      0.23437      3.39763         0.001084      0.002151      0.037116
      4.92834      1.87814      6.46517        -0.003293     -0.003043      0.000598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27063510 eV

  ML energy  without entropy=     -319.27063510  ML energy(sigma->0) =     -319.27063510

      MLFF:  cpu time      0.0098: real time      0.0150
     LOOP+:  cpu time      0.0098: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.03381808 E(eV): -.31927064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       24  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.51908   -14.17714   -13.49694     0.96711    -1.09368    -0.34189
  in kB     -28.91227   -28.23134   -26.87685     1.92582    -2.17787    -0.68083
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.01 kB
  Total+kin.   -28.912     -28.231     -26.877       1.926      -2.178      -0.681
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22839      6.50527        -0.000916     -0.006848     -0.042434
      0.32579     -4.14479      4.77551         0.017016      0.118416      0.015098
      1.20646     -2.38721      4.80177        -0.135810     -0.306298     -0.004537
      0.25832     -1.98061      5.15774        -0.003631      0.001426     -0.000920
      1.43153     -2.44348      3.73778        -0.002247     -0.006144      0.002277
      1.95300     -2.68011      5.53678        -0.010175     -0.008764      0.005114
     -5.02595     -1.76442      9.71719         0.000288      0.002286      0.000146
     -4.20421     -3.37842      7.78885        -0.000406      0.001297     -0.001035
     -3.33778     -0.86507      7.87226        -0.001585      0.004779      0.002314
     -1.75640      0.13215      9.79166        -0.000902      0.003311     -0.000083
     -1.74382      1.34511      2.42593         0.000166      0.001970      0.000393
     -1.71771      1.12251      7.34594        -0.004620      0.004209      0.003874
     -1.04255      1.89667      4.89505        -0.000888      0.000093      0.000332
     -0.78744      3.52101      6.96745        -0.003991     -0.000433      0.000330
     -0.73937     -1.33863      7.78501        -0.001227     -0.002351     -0.001496
     -0.52640     -1.04446     11.90047         0.000813      0.000854      0.000089
     -4.46162      1.93953      9.65549         0.092377      0.076488      0.000850
      0.72569     -3.49350      7.69065         0.001399     -0.000269     -0.007622
      0.84579      5.57057      6.65863         0.001390     -0.001254     -0.002224
      0.77327      1.10197      3.07387        -0.001102      0.005354     -0.017296
      0.88026     -1.86735      9.83241        -0.000647     -0.000244     -0.000160
      0.87941      1.42706      6.69370        -0.001177      0.005487      0.013546
      1.47830     -4.92008      9.80412         0.002326      0.001997     -0.000799
      1.92768     -1.14829      7.53179         0.000264     -0.004095     -0.000998
      1.95047     -0.50733      4.85149         0.032622      0.099555      0.005884
     -2.09027      1.05685     12.22482         0.000179      0.002616     -0.005492
     -5.85303     -1.32819      7.24038         0.000494      0.001583     -0.000197
     -1.75011      5.95477      7.16934        -0.002095     -0.001871      0.002429
      3.38526      1.20227      3.38001         0.005595      0.011102     -0.027894
      3.69588      0.89694      6.61296         0.003470      0.003153      0.012578
      4.54290      3.39148      6.99053         0.001373      0.001480      0.000102
     -4.60349     -1.84009      8.14809        -0.000563     -0.001534      0.000737
     -1.87263     -0.24990      8.20123         0.002418     -0.001574     -0.000566
     -1.86755     -0.30568     11.36280         0.000739     -0.002680      0.001520
     -0.66398      5.03119      6.38572        -0.002798      0.003717      0.004585
     -0.60632      1.96159      6.47252         0.007046     -0.001750     -0.001187
     -0.56692      1.96817      3.34189         0.006928     -0.003563     -0.000544
      0.73102     -1.93550      8.22383         0.002489      0.002632      0.000675
      0.75646     -1.94229     11.43892         0.000666      0.000077     -0.000482
      0.88189     -4.99714      8.30379        -0.002918     -0.003227      0.001991
      2.09070      0.23438      3.39772         0.000938      0.002078      0.040321
      4.92833      1.87814      6.46517        -0.003303     -0.003060      0.000779
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27144332 eV

  ML energy  without entropy=     -319.27144332  ML energy(sigma->0) =     -319.27144332

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.03596321 E(eV): -.31927144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       25  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52755   -14.18557   -13.50174     0.95771    -1.09661    -0.34307
  in kB     -28.92912   -28.24814   -26.88640     1.90712    -2.18371    -0.68316
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.02 kB
  Total+kin.   -28.929     -28.248     -26.886       1.907      -2.184      -0.683
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22837      6.50516        -0.000885     -0.007192     -0.044940
      0.32589     -4.14411      4.77560         0.018334      0.127548      0.016503
      1.20568     -2.38896      4.80175        -0.145472     -0.328224     -0.004576
      0.25825     -1.98058      5.15772        -0.003510      0.001481     -0.001280
      1.43148     -2.44362      3.73781        -0.002408     -0.006691      0.001973
      1.95275     -2.68031      5.53691        -0.010673     -0.009434      0.004748
     -5.02595     -1.76441      9.71720         0.000383      0.002417      0.000055
     -4.20421     -3.37842      7.78885        -0.000452      0.001428     -0.001079
     -3.33778     -0.86505      7.87227        -0.001748      0.005099      0.002504
     -1.75641      0.13216      9.79166        -0.001019      0.003583     -0.000095
     -1.74382      1.34512      2.42594         0.000160      0.002089      0.000399
     -1.71773      1.12253      7.34595        -0.004956      0.004498      0.004199
     -1.04256      1.89667      4.89505        -0.000999      0.000110      0.000330
     -0.78745      3.52101      6.96745        -0.004238     -0.000553      0.000410
     -0.73938     -1.33864      7.78500        -0.001255     -0.002524     -0.001603
     -0.52640     -1.04445     11.90047         0.000907      0.000871      0.000086
     -4.46123      1.93986      9.65549         0.098934      0.081718      0.000672
      0.72570     -3.49350      7.69062         0.001494     -0.000172     -0.008203
      0.84580      5.57056      6.65862         0.001532     -0.001271     -0.002299
      0.77327      1.10199      3.07379        -0.001246      0.005817     -0.018344
      0.88026     -1.86735      9.83241        -0.000724     -0.000274     -0.000177
      0.87941      1.42708      6.69376        -0.001257      0.005752      0.014431
      1.47831     -4.92007      9.80412         0.002480      0.002131     -0.000854
      1.92768     -1.14830      7.53179         0.000253     -0.004221     -0.001194
      1.95061     -0.50691      4.85152         0.034518      0.106580      0.006372
     -2.09027      1.05686     12.22479         0.000281      0.002918     -0.005833
     -5.85302     -1.32819      7.24038         0.000516      0.001643     -0.000170
     -1.75011      5.95476      7.16935        -0.002314     -0.002220      0.002676
      3.38529      1.20232      3.37989         0.006269      0.012105     -0.029846
      3.69590      0.89695      6.61301         0.003573      0.003208      0.013491
      4.54290      3.39149      6.99053         0.001478      0.001576      0.000086
     -4.60349     -1.84010      8.14810        -0.000596     -0.001671      0.000767
     -1.87263     -0.24991      8.20123         0.002523     -0.001641     -0.000658
     -1.86755     -0.30568     11.36281         0.000759     -0.002994      0.001641
     -0.66399      5.03120      6.38573        -0.003088      0.003993      0.004865
     -0.60630      1.96158      6.47252         0.007451     -0.001895     -0.001326
     -0.56691      1.96817      3.34189         0.007540     -0.003934     -0.000669
      0.73103     -1.93550      8.22383         0.002721      0.002997      0.000776
      0.75647     -1.94229     11.43891         0.000753      0.000010     -0.000317
      0.88188     -4.99715      8.30380        -0.003501     -0.003647      0.002140
      2.09071      0.23439      3.39782         0.000825      0.002096      0.043407
      4.92832      1.87813      6.46517        -0.003344     -0.003110      0.000932
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27233100 eV

  ML energy  without entropy=     -319.27233100  ML energy(sigma->0) =     -319.27233100

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.03815662 E(eV): -.31927233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       26  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.53668   -14.19489   -13.50631     0.94846    -1.09991    -0.34418
  in kB     -28.94730   -28.26669   -26.89551     1.88869    -2.19029    -0.68538
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -28.947     -28.266     -26.895       1.889      -2.190      -0.685
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22835      6.50505        -0.000871     -0.007546     -0.047509
      0.32599     -4.14342      4.77568         0.019832      0.137055      0.017905
      1.20488     -2.39075      4.80173        -0.155851     -0.350436     -0.003955
      0.25818     -1.98056      5.15770        -0.002983      0.001372     -0.001744
      1.43144     -2.44376      3.73784        -0.002495     -0.007277      0.001218
      1.95250     -2.68051      5.53703        -0.011294     -0.010077      0.004357
     -5.02594     -1.76440      9.71720         0.000477      0.002555     -0.000002
     -4.20422     -3.37841      7.78884        -0.000499      0.001539     -0.001127
     -3.33779     -0.86502      7.87228        -0.001915      0.005426      0.002694
     -1.75641      0.13217      9.79166        -0.001135      0.003851     -0.000111
     -1.74382      1.34513      2.42594         0.000174      0.002210      0.000420
     -1.71775      1.12254      7.34597        -0.005302      0.004787      0.004530
     -1.04256      1.89667      4.89505        -0.001112      0.000128      0.000310
     -0.78747      3.52101      6.96746        -0.004483     -0.000655      0.000484
     -0.73938     -1.33865      7.78500        -0.001306     -0.002684     -0.001711
     -0.52640     -1.04445     11.90047         0.001005      0.000885      0.000085
     -4.46083      1.94019      9.65550         0.105551      0.086993      0.000501
      0.72571     -3.49350      7.69059         0.001592     -0.000085     -0.008785
      0.84580      5.57056      6.65861         0.001647     -0.001305     -0.002377
      0.77326      1.10201      3.07372        -0.001338      0.006255     -0.019416
      0.88025     -1.86736      9.83240        -0.000799     -0.000303     -0.000163
      0.87940      1.42710      6.69382        -0.001365      0.006039      0.015330
      1.47832     -4.92007      9.80411         0.002632      0.002267     -0.000898
      1.92768     -1.14832      7.53179         0.000232     -0.004375     -0.001378
      1.95075     -0.50647      4.85155         0.036467      0.113718      0.006930
     -2.09027      1.05688     12.22477         0.000381      0.003207     -0.006188
     -5.85302     -1.32818      7.24038         0.000536      0.001711     -0.000146
     -1.75012      5.95475      7.16936        -0.002538     -0.002537      0.002958
      3.38531      1.20237      3.37977         0.006838      0.013052     -0.031840
      3.69591      0.89696      6.61307         0.003741      0.003306      0.014416
      4.54291      3.39149      6.99053         0.001581      0.001680      0.000078
     -4.60349     -1.84010      8.14810        -0.000616     -0.001810      0.000790
     -1.87262     -0.24991      8.20123         0.002645     -0.001720     -0.000747
     -1.86755     -0.30569     11.36281         0.000790     -0.003275      0.001769
     -0.66400      5.03121      6.38574        -0.003381      0.004257      0.005159
     -0.60628      1.96158      6.47252         0.007938     -0.002172     -0.001509
     -0.56689      1.96816      3.34189         0.008131     -0.004285     -0.000781
      0.73103     -1.93549      8.22383         0.002968      0.003353      0.000848
      0.75647     -1.94229     11.43891         0.000833     -0.000054     -0.000181
      0.88187     -4.99716      8.30380        -0.004028     -0.004032      0.002284
      2.09071      0.23439      3.39792         0.000745      0.002184      0.046441
      4.92832      1.87812      6.46517        -0.003425     -0.003197      0.001064
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27330284 eV

  ML energy  without entropy=     -319.27330284  ML energy(sigma->0) =     -319.27330284

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.04039952 E(eV): -.31927330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       27  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.54607   -14.20465   -13.51112     0.93870    -1.10336    -0.34527
  in kB     -28.96601   -28.28612   -26.90507     1.86926    -2.19714    -0.68755
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.05 kB
  Total+kin.   -28.966     -28.286     -26.905       1.869      -2.197      -0.688
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22833      6.50494        -0.000871     -0.007905     -0.050141
      0.32610     -4.14270      4.77577         0.021242      0.146698      0.019330
      1.20407     -2.39258      4.80171        -0.166412     -0.373256     -0.003693
      0.25811     -1.98053      5.15767        -0.002514      0.001294     -0.002142
      1.43138     -2.44391      3.73787        -0.002644     -0.007866      0.000656
      1.95226     -2.68072      5.53714        -0.011912     -0.010748      0.004061
     -5.02594     -1.76439      9.71720         0.000569      0.002699     -0.000034
     -4.20422     -3.37841      7.78884        -0.000547      0.001636     -0.001180
     -3.33780     -0.86500      7.87229        -0.002082      0.005763      0.002884
     -1.75641      0.13219      9.79166        -0.001248      0.004115     -0.000127
     -1.74381      1.34514      2.42594         0.000201      0.002332      0.000450
     -1.71777      1.12256      7.34599        -0.005654      0.005083      0.004864
     -1.04257      1.89667      4.89505        -0.001226      0.000145      0.000278
     -0.78749      3.52101      6.96746        -0.004735     -0.000743      0.000554
     -0.73939     -1.33866      7.78499        -0.001373     -0.002837     -0.001819
     -0.52639     -1.04445     11.90047         0.001104      0.000900      0.000087
     -4.46041      1.94053      9.65550         0.112490      0.092566      0.000333
      0.72571     -3.49350      7.69055         0.001694     -0.000010     -0.009370
      0.84581      5.57055      6.65860         0.001740     -0.001351     -0.002458
      0.77326      1.10204      3.07364        -0.001395      0.006677     -0.020512
      0.88025     -1.86736      9.83240        -0.000874     -0.000332     -0.000131
      0.87940      1.42713      6.69388        -0.001491      0.006344      0.016247
      1.47834     -4.92006      9.80411         0.002782      0.002406     -0.000940
      1.92768     -1.14834      7.53178         0.000204     -0.004555     -0.001549
      1.95090     -0.50602      4.85157         0.038466      0.120987      0.007534
     -2.09027      1.05689     12.22474         0.000481      0.003486     -0.006557
     -5.85302     -1.32817      7.24037         0.000556      0.001787     -0.000122
     -1.75013      5.95474      7.16937        -0.002770     -0.002835      0.003267
      3.38534      1.20242      3.37964         0.007320      0.013953     -0.033875
      3.69593      0.89698      6.61313         0.003966      0.003443      0.015356
      4.54292      3.39150      6.99053         0.001683      0.001789      0.000076
     -4.60349     -1.84011      8.14810        -0.000628     -0.001953      0.000809
     -1.87261     -0.24992      8.20123         0.002777     -0.001814     -0.000832
     -1.86755     -0.30569     11.36281         0.000830     -0.003533      0.001902
     -0.66400      5.03121      6.38575        -0.003665      0.004510      0.005455
     -0.60626      1.96157      6.47252         0.008447     -0.002457     -0.001693
     -0.56687      1.96815      3.34189         0.008708     -0.004621     -0.000886
      0.73104     -1.93548      8.22383         0.003228      0.003706      0.000902
      0.75647     -1.94229     11.43891         0.000911     -0.000115     -0.000067
      0.88186     -4.99717      8.30381        -0.004507     -0.004388      0.002427
      2.09071      0.23440      3.39802         0.000693      0.002318      0.049471
      4.92831      1.87811      6.46518        -0.003541     -0.003318      0.001183
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27436365 eV

  ML energy  without entropy=     -319.27436365  ML energy(sigma->0) =     -319.27436365

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.04269296 E(eV): -.31927436E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       28  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.55559   -14.21485   -13.51635     0.92832    -1.10691    -0.34634
  in kB     -28.98496   -28.30644   -26.91549     1.84859    -2.20423    -0.68967
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.07 kB
  Total+kin.   -28.985     -28.306     -26.915       1.849      -2.204      -0.690
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22832      6.50483        -0.000880     -0.008268     -0.052833
      0.32620     -4.14197      4.77587         0.022502      0.156437      0.020789
      1.20323     -2.39445      4.80169        -0.176956     -0.396773     -0.004099
      0.25805     -1.98050      5.15763        -0.002285      0.001324     -0.002416
      1.43133     -2.44407      3.73790        -0.002901     -0.008448      0.000505
      1.95201     -2.68093      5.53723        -0.012495     -0.011460      0.003877
     -5.02594     -1.76438      9.71720         0.000660      0.002851     -0.000049
     -4.20422     -3.37840      7.78884        -0.000594      0.001724     -0.001236
     -3.33780     -0.86498      7.87230        -0.002247      0.006110      0.003075
     -1.75642      0.13220      9.79166        -0.001359      0.004378     -0.000142
     -1.74381      1.34515      2.42594         0.000235      0.002456      0.000485
     -1.71780      1.12258      7.34600        -0.006013      0.005390      0.005200
     -1.04257      1.89667      4.89506        -0.001343      0.000161      0.000243
     -0.78751      3.52100      6.96746        -0.004995     -0.000823      0.000621
     -0.73940     -1.33867      7.78498        -0.001449     -0.002988     -0.001926
     -0.52639     -1.04444     11.90047         0.001198      0.000918      0.000091
     -4.45999      1.94088      9.65550         0.119810      0.098491      0.000165
      0.72572     -3.49350      7.69052         0.001799      0.000053     -0.009959
      0.84582      5.57055      6.65859         0.001817     -0.001404     -0.002541
      0.77325      1.10206      3.07356        -0.001431      0.007092     -0.021635
      0.88025     -1.86736      9.83240        -0.000948     -0.000361     -0.000092
      0.87939      1.42715      6.69394        -0.001626      0.006662      0.017183
      1.47835     -4.92005      9.80411         0.002930      0.002548     -0.000983
      1.92768     -1.14836      7.53178         0.000171     -0.004755     -0.001712
      1.95104     -0.50557      4.85160         0.040512      0.128401      0.008168
     -2.09027      1.05690     12.22472         0.000581      0.003758     -0.006937
     -5.85302     -1.32817      7.24037         0.000578      0.001867     -0.000097
     -1.75014      5.95473      7.16939        -0.003008     -0.003126      0.003596
      3.38537      1.20247      3.37951         0.007744      0.014829     -0.035951
      3.69594      0.89699      6.61318         0.004232      0.003609      0.016313
      4.54292      3.39151      6.99053         0.001785      0.001897      0.000080
     -4.60349     -1.84011      8.14810        -0.000639     -0.002099      0.000826
     -1.87261     -0.24992      8.20122         0.002916     -0.001919     -0.000915
     -1.86754     -0.30570     11.36282         0.000880     -0.003779      0.002040
     -0.66401      5.03122      6.38576        -0.003938      0.004758      0.005752
     -0.60625      1.96157      6.47251         0.008968     -0.002745     -0.001879
     -0.56685      1.96814      3.34188         0.009280     -0.004947     -0.000984
      0.73105     -1.93548      8.22384         0.003495      0.004059      0.000947
      0.75647     -1.94229     11.43891         0.000988     -0.000171      0.000033
      0.88186     -4.99718      8.30381        -0.004952     -0.004721      0.002571
      2.09071      0.23440      3.39812         0.000660      0.002480      0.052530
      4.92830      1.87811      6.46518        -0.003685     -0.003464      0.001296
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27551880 eV

  ML energy  without entropy=     -319.27551880  ML energy(sigma->0) =     -319.27551880

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.04503835 E(eV): -.31927552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       29  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.56525   -14.22544   -13.52193     0.91741    -1.11057    -0.34741
  in kB     -29.00419   -28.32753   -26.92660     1.82686    -2.21151    -0.69181
  external pressure =      -28.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.09 kB
  Total+kin.   -29.004     -28.327     -26.927       1.827      -2.211      -0.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22830      6.50471        -0.000892     -0.008633     -0.055584
      0.32631     -4.14122      4.77597         0.023692      0.166356      0.022280
      1.20238     -2.39636      4.80167        -0.187538     -0.420977     -0.004975
      0.25800     -1.98047      5.15758        -0.002241      0.001439     -0.002598
      1.43128     -2.44423      3.73791        -0.003239     -0.009031      0.000651
      1.95177     -2.68115      5.53732        -0.013075     -0.012203      0.003757
     -5.02594     -1.76437      9.71720         0.000751      0.003009     -0.000054
     -4.20422     -3.37839      7.78883        -0.000642      0.001807     -0.001296
     -3.33781     -0.86496      7.87231        -0.002411      0.006468      0.003268
     -1.75642      0.13222      9.79165        -0.001469      0.004640     -0.000154
     -1.74381      1.34516      2.42594         0.000274      0.002581      0.000522
     -1.71782      1.12260      7.34602        -0.006377      0.005707      0.005539
     -1.04257      1.89667      4.89506        -0.001461      0.000178      0.000209
     -0.78752      3.52100      6.96746        -0.005263     -0.000902      0.000685
     -0.73940     -1.33868      7.78498        -0.001531     -0.003140     -0.002035
     -0.52639     -1.04444     11.90047         0.001288      0.000939      0.000096
     -4.45956      1.94124      9.65550         0.127441      0.104697     -0.000002
      0.72573     -3.49350      7.69048         0.001906      0.000105     -0.010553
      0.84582      5.57054      6.65858         0.001887     -0.001461     -0.002625
      0.77325      1.10209      3.07348        -0.001458      0.007511     -0.022785
      0.88025     -1.86736      9.83240        -0.001023     -0.000389     -0.000053
      0.87939      1.42718      6.69400        -0.001766      0.006990      0.018139
      1.47836     -4.92004      9.80410         0.003078      0.002692     -0.001031
      1.92768     -1.14837      7.53177         0.000136     -0.004973     -0.001869
      1.95119     -0.50510      4.85163         0.042607      0.135965      0.008818
     -2.09026      1.05691     12.22469         0.000681      0.004028     -0.007327
     -5.85302     -1.32816      7.24037         0.000602      0.001952     -0.000070
     -1.75015      5.95472      7.16940        -0.003251     -0.003417      0.003940
      3.38539      1.20252      3.37938         0.008138      0.015696     -0.038070
      3.69596      0.89700      6.61324         0.004526      0.003794      0.017287
      4.54293      3.39151      6.99053         0.001887      0.002005      0.000087
     -4.60349     -1.84011      8.14810        -0.000651     -0.002251      0.000842
     -1.87260     -0.24992      8.20122         0.003060     -0.002034     -0.000997
     -1.86754     -0.30571     11.36282         0.000937     -0.004019      0.002183
     -0.66402      5.03123      6.38578        -0.004206      0.005003      0.006053
     -0.60623      1.96156      6.47251         0.009499     -0.003034     -0.002067
     -0.56684      1.96813      3.34188         0.009853     -0.005270     -0.001079
      0.73105     -1.93547      8.22384         0.003768      0.004413      0.000988
      0.75647     -1.94229     11.43891         0.001065     -0.000224      0.000123
      0.88185     -4.99719      8.30382        -0.005374     -0.005041      0.002720
      2.09071      0.23441      3.39823         0.000639      0.002655      0.055632
      4.92829      1.87810      6.46518        -0.003846     -0.003629      0.001406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27677388 eV

  ML energy  without entropy=     -319.27677388  ML energy(sigma->0) =     -319.27677388

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.04743712 E(eV): -.31927677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       30  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.57513   -14.23639   -13.52771     0.90610    -1.11432    -0.34852
  in kB     -29.02387   -28.34932   -26.93812     1.80435    -2.21898    -0.69401
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.10 kB
  Total+kin.   -29.024     -28.349     -26.938       1.805      -2.219      -0.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22828      6.50460        -0.000905     -0.008999     -0.058391
      0.32642     -4.14045      4.77607         0.024909      0.176557      0.023797
      1.20151     -2.39832      4.80165        -0.198309     -0.445821     -0.005990
      0.25795     -1.98044      5.15754        -0.002246      0.001577     -0.002750
      1.43122     -2.44440      3.73793        -0.003612     -0.009627      0.000889
      1.95152     -2.68138      5.53739        -0.013692     -0.012965      0.003647
     -5.02594     -1.76436      9.71720         0.000841      0.003174     -0.000055
     -4.20422     -3.37839      7.78883        -0.000689      0.001889     -0.001360
     -3.33782     -0.86494      7.87232        -0.002574      0.006835      0.003463
     -1.75643      0.13224      9.79165        -0.001578      0.004901     -0.000164
     -1.74381      1.34517      2.42595         0.000315      0.002708      0.000560
     -1.71784      1.12262      7.34604        -0.006747      0.006034      0.005880
     -1.04258      1.89667      4.89506        -0.001582      0.000193      0.000176
     -0.78754      3.52100      6.96746        -0.005537     -0.000982      0.000747
     -0.73941     -1.33869      7.78497        -0.001616     -0.003296     -0.002146
     -0.52638     -1.04444     11.90047         0.001373      0.000965      0.000102
     -4.45911      1.94160      9.65550         0.135292      0.111094     -0.000169
      0.72573     -3.49350      7.69044         0.002015      0.000148     -0.011154
      0.84583      5.57054      6.65857         0.001953     -0.001519     -0.002712
      0.77324      1.10212      3.07340        -0.001484      0.007937     -0.023960
      0.88024     -1.86736      9.83240        -0.001099     -0.000417     -0.000017
      0.87938      1.42720      6.69407        -0.001909      0.007327      0.019114
      1.47837     -4.92003      9.80410         0.003225      0.002839     -0.001083
      1.92768     -1.14839      7.53176         0.000100     -0.005205     -0.002026
      1.95134     -0.50463      4.85166         0.044749      0.143679      0.009474
     -2.09026      1.05693     12.22467         0.000780      0.004299     -0.007726
     -5.85301     -1.32815      7.24037         0.000629      0.002040     -0.000042
     -1.75016      5.95471      7.16941        -0.003496     -0.003710      0.004294
      3.38542      1.20258      3.37925         0.008521      0.016567     -0.040232
      3.69598      0.89702      6.61330         0.004838      0.003992      0.018279
      4.54294      3.39152      6.99054         0.001990      0.002112      0.000097
     -4.60349     -1.84012      8.14811        -0.000664     -0.002408      0.000858
     -1.87260     -0.24993      8.20122         0.003209     -0.002158     -0.001077
     -1.86754     -0.30572     11.36283         0.000999     -0.004260      0.002329
     -0.66403      5.03124      6.38579        -0.004474      0.005247      0.006366
     -0.60621      1.96156      6.47250         0.010035     -0.003320     -0.002257
     -0.56682      1.96812      3.34188         0.010432     -0.005593     -0.001172
      0.73106     -1.93546      8.22384         0.004043      0.004768      0.001029
      0.75648     -1.94229     11.43891         0.001143     -0.000276      0.000206
      0.88184     -4.99720      8.30382        -0.005784     -0.005353      0.002875
      2.09072      0.23442      3.39834         0.000623      0.002833      0.058786
      4.92828      1.87809      6.46518        -0.004019     -0.003806      0.001515
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27813479 eV

  ML energy  without entropy=     -319.27813479  ML energy(sigma->0) =     -319.27813479

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.04989067 E(eV): -.31927813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       31  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.58521   -14.24756   -13.53354     0.89459    -1.11814    -0.34965
  in kB     -29.04395   -28.37157   -26.94973     1.78142    -2.22658    -0.69627
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -29.044     -28.371     -26.950       1.782      -2.227      -0.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22826      6.50448        -0.000915     -0.009360     -0.061225
      0.32653     -4.13966      4.77618         0.026193      0.186997      0.025321
      1.20062     -2.40030      4.80163        -0.209286     -0.471037     -0.006921
      0.25791     -1.98042      5.15749        -0.002205      0.001693     -0.002913
      1.43116     -2.44457      3.73794        -0.003986     -0.010237      0.001081
      1.95128     -2.68161      5.53746        -0.014358     -0.013732      0.003518
     -5.02593     -1.76434      9.71720         0.000932      0.003345     -0.000055
     -4.20423     -3.37838      7.78882        -0.000735      0.001971     -0.001426
     -3.33783     -0.86491      7.87233        -0.002735      0.007209      0.003659
     -1.75643      0.13225      9.79165        -0.001684      0.005159     -0.000173
     -1.74381      1.34517      2.42595         0.000358      0.002836      0.000596
     -1.71786      1.12264      7.34606        -0.007119      0.006365      0.006220
     -1.04258      1.89667      4.89506        -0.001703      0.000209      0.000147
     -0.78756      3.52099      6.96747        -0.005815     -0.001065      0.000806
     -0.73941     -1.33870      7.78496        -0.001702     -0.003455     -0.002259
     -0.52638     -1.04443     11.90047         0.001456      0.000993      0.000110
     -4.45866      1.94197      9.65550         0.143246      0.117580     -0.000333
      0.72574     -3.49350      7.69041         0.002125      0.000182     -0.011759
      0.84584      5.57053      6.65856         0.002019     -0.001575     -0.002801
      0.77324      1.10214      3.07332        -0.001513      0.008370     -0.025150
      0.88024     -1.86736      9.83240        -0.001174     -0.000445      0.000014
      0.87937      1.42723      6.69413        -0.002051      0.007668      0.020099
      1.47838     -4.92002      9.80409         0.003371      0.002987     -0.001140
      1.92768     -1.14841      7.53176         0.000063     -0.005449     -0.002183
      1.95149     -0.50415      4.85169         0.046920      0.151475      0.010129
     -2.09026      1.05694     12.22464         0.000876      0.004569     -0.008129
     -5.85301     -1.32815      7.24037         0.000658      0.002131     -0.000012
     -1.75018      5.95470      7.16943        -0.003740     -0.004004      0.004655
      3.38545      1.20263      3.37912         0.008903      0.017442     -0.042418
      3.69599      0.89703      6.61336         0.005156      0.004195      0.019281
      4.54294      3.39153      6.99054         0.002094      0.002217      0.000110
     -4.60350     -1.84012      8.14811        -0.000679     -0.002569      0.000876
     -1.87259     -0.24993      8.20122         0.003360     -0.002288     -0.001156
     -1.86754     -0.30573     11.36283         0.001064     -0.004502      0.002478
     -0.66404      5.03125      6.38580        -0.004745      0.005488      0.006688
     -0.60619      1.96155      6.47250         0.010571     -0.003601     -0.002447
     -0.56680      1.96811      3.34188         0.011014     -0.005915     -0.001264
      0.73107     -1.93545      8.22384         0.004317      0.005121      0.001072
      0.75648     -1.94229     11.43891         0.001220     -0.000326      0.000284
      0.88182     -4.99721      8.30383        -0.006185     -0.005662      0.003034
      2.09072      0.23442      3.39846         0.000611      0.003009      0.061963
      4.92828      1.87808      6.46519        -0.004196     -0.003990      0.001624
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27959383 eV

  ML energy  without entropy=     -319.27959383  ML energy(sigma->0) =     -319.27959383

      MLFF:  cpu time      0.0161: real time      0.0163
     LOOP+:  cpu time      0.0161: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.05237733 E(eV): -.31927959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       32  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.59534   -14.25877   -13.53929     0.88308    -1.12194    -0.35078
  in kB     -29.06412   -28.39389   -26.96117     1.75851    -2.23416    -0.69852
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -29.064     -28.393     -26.961       1.759      -2.234      -0.699
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22824      6.50436        -0.000922     -0.009712     -0.064035
      0.32664     -4.13888      4.77628         0.027519      0.197488      0.026824
      1.19974     -2.40228      4.80160        -0.220306     -0.496160     -0.007712
      0.25787     -1.98039      5.15744        -0.002093      0.001775     -0.003098
      1.43109     -2.44474      3.73796        -0.004347     -0.010851      0.001202
      1.95103     -2.68184      5.53753        -0.015059     -0.014491      0.003367
     -5.02593     -1.76433      9.71720         0.001021      0.003517     -0.000054
     -4.20423     -3.37837      7.78882        -0.000779      0.002053     -0.001493
     -3.33784     -0.86489      7.87234        -0.002894      0.007580      0.003851
     -1.75644      0.13227      9.79165        -0.001786      0.005411     -0.000179
     -1.74381      1.34518      2.42595         0.000399      0.002962      0.000630
     -1.71788      1.12266      7.34608        -0.007487      0.006694      0.006555
     -1.04259      1.89668      4.89506        -0.001823      0.000223      0.000120
     -0.78758      3.52099      6.96747        -0.006091     -0.001150      0.000862
     -0.73942     -1.33871      7.78496        -0.001786     -0.003614     -0.002372
     -0.52637     -1.04443     11.90047         0.001534      0.001023      0.000118
     -4.45821      1.94234      9.65550         0.151162      0.124041     -0.000490
      0.72575     -3.49350      7.69037         0.002232      0.000210     -0.012357
      0.84584      5.57053      6.65855         0.002085     -0.001628     -0.002890
      0.77323      1.10217      3.07324        -0.001545      0.008803     -0.026333
      0.88023     -1.86736      9.83240        -0.001249     -0.000473      0.000041
      0.87937      1.42725      6.69419        -0.002190      0.008007      0.021077
      1.47839     -4.92001      9.80409         0.003515      0.003133     -0.001199
      1.92768     -1.14843      7.53175         0.000028     -0.005697     -0.002339
      1.95164     -0.50367      4.85172         0.049080      0.159210      0.010771
     -2.09026      1.05696     12.22462         0.000968      0.004834     -0.008529
     -5.85301     -1.32814      7.24037         0.000687      0.002222      0.000018
     -1.75019      5.95469      7.16944        -0.003980     -0.004296      0.005013
      3.38548      1.20269      3.37898         0.009285      0.018311     -0.044588
      3.69601      0.89704      6.61342         0.005471      0.004398      0.020274
      4.54295      3.39153      6.99054         0.002197      0.002320      0.000124
     -4.60350     -1.84013      8.14811        -0.000695     -0.002731      0.000895
     -1.87258     -0.24994      8.20122         0.003512     -0.002420     -0.001233
     -1.86754     -0.30573     11.36283         0.001131     -0.004742      0.002626
     -0.66405      5.03126      6.38581        -0.005015      0.005725      0.007016
     -0.60617      1.96155      6.47250         0.011099     -0.003873     -0.002635
     -0.56678      1.96810      3.34188         0.011589     -0.006233     -0.001354
      0.73108     -1.93544      8.22384         0.004585      0.005467      0.001115
      0.75648     -1.94229     11.43891         0.001295     -0.000373      0.000357
      0.88181     -4.99722      8.30383        -0.006576     -0.005965      0.003195
      2.09072      0.23443      3.39857         0.000599      0.003178      0.065108
      4.92827      1.87808      6.46519        -0.004373     -0.004175      0.001732
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28112615 eV

  ML energy  without entropy=     -319.28112615  ML energy(sigma->0) =     -319.28112615

      MLFF:  cpu time      0.0163: real time      0.0176
     LOOP+:  cpu time      0.0163: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.05485273 E(eV): -.31928113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       33  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.60552   -14.27001   -13.54497     0.87156    -1.12574    -0.35191
  in kB     -29.08438   -28.41628   -26.97249     1.73556    -2.24172    -0.70077
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -29.084     -28.416     -26.972       1.736      -2.242      -0.701
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22823      6.50425        -0.000926     -0.010054     -0.066818
      0.32675     -4.13810      4.77639         0.028865      0.208007      0.028309
      1.19887     -2.40425      4.80157        -0.231348     -0.521194     -0.008417
      0.25783     -1.98036      5.15739        -0.001931      0.001831     -0.003299
      1.43102     -2.44491      3.73798        -0.004701     -0.011469      0.001287
      1.95079     -2.68207      5.53758        -0.015784     -0.015246      0.003202
     -5.02593     -1.76432      9.71720         0.001108      0.003691     -0.000054
     -4.20423     -3.37837      7.78881        -0.000821      0.002135     -0.001561
     -3.33785     -0.86487      7.87235        -0.003050      0.007949      0.004041
     -1.75644      0.13228      9.79165        -0.001884      0.005656     -0.000184
     -1.74381      1.34519      2.42595         0.000440      0.003087      0.000663
     -1.71791      1.12268      7.34610        -0.007852      0.007020      0.006884
     -1.04260      1.89668      4.89506        -0.001941      0.000237      0.000097
     -0.78760      3.52099      6.96747        -0.006366     -0.001236      0.000916
     -0.73942     -1.33872      7.78495        -0.001868     -0.003775     -0.002486
     -0.52637     -1.04443     11.90047         0.001609      0.001054      0.000126
     -4.45776      1.94271      9.65550         0.159061      0.130495     -0.000641
      0.72575     -3.49350      7.69033         0.002339      0.000233     -0.012949
      0.84585      5.57052      6.65854         0.002150     -0.001678     -0.002980
      0.77323      1.10219      3.07317        -0.001580      0.009234     -0.027508
      0.88023     -1.86736      9.83240        -0.001322     -0.000500      0.000063
      0.87936      1.42728      6.69426        -0.002326      0.008344      0.022046
      1.47840     -4.92000      9.80409         0.003656      0.003278     -0.001260
      1.92768     -1.14844      7.53174        -0.000006     -0.005949     -0.002497
      1.95179     -0.50320      4.85176         0.051226      0.166883      0.011403
     -2.09025      1.05697     12.22459         0.001057      0.005096     -0.008925
     -5.85301     -1.32813      7.24037         0.000718      0.002315      0.000048
     -1.75020      5.95468      7.16945        -0.004215     -0.004587      0.005369
      3.38551      1.20274      3.37885         0.009667      0.019174     -0.046742
      3.69602      0.89706      6.61349         0.005782      0.004598      0.021259
      4.54296      3.39154      6.99054         0.002299      0.002421      0.000139
     -4.60350     -1.84013      8.14811        -0.000712     -0.002894      0.000915
     -1.87258     -0.24994      8.20121         0.003664     -0.002555     -0.001307
     -1.86753     -0.30574     11.36284         0.001197     -0.004981      0.002773
     -0.66405      5.03127      6.38583        -0.005283      0.005958      0.007346
     -0.60615      1.96154      6.47249         0.011619     -0.004136     -0.002820
     -0.56676      1.96808      3.34187         0.012159     -0.006547     -0.001442
      0.73108     -1.93543      8.22385         0.004847      0.005806      0.001158
      0.75648     -1.94229     11.43891         0.001369     -0.000419      0.000426
      0.88180     -4.99723      8.30384        -0.006958     -0.006264      0.003358
      2.09072      0.23443      3.39868         0.000587      0.003343      0.068220
      4.92826      1.87807      6.46519        -0.004547     -0.004361      0.001839
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28273088 eV

  ML energy  without entropy=     -319.28273088  ML energy(sigma->0) =     -319.28273088

      MLFF:  cpu time      0.0177: real time      0.0209
     LOOP+:  cpu time      0.0177: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.05731694 E(eV): -.31928273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       34  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.61557   -14.28114   -13.55054     0.86015    -1.12947    -0.35301
  in kB     -29.10441   -28.43845   -26.98359     1.71285    -2.24915    -0.70296
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -29.104     -28.438     -26.984       1.713      -2.249      -0.703
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22821      6.50414        -0.000926     -0.010382     -0.069536
      0.32686     -4.13733      4.77649         0.030195      0.218392      0.029756
      1.19801     -2.40618      4.80154        -0.242235     -0.545806     -0.009085
      0.25780     -1.98033      5.15734        -0.001747      0.001873     -0.003503
      1.43096     -2.44508      3.73799        -0.005053     -0.012080      0.001371
      1.95056     -2.68229      5.53764        -0.016512     -0.015989      0.003035
     -5.02593     -1.76431      9.71720         0.001194      0.003864     -0.000054
     -4.20423     -3.37836      7.78881        -0.000862      0.002215     -0.001629
     -3.33785     -0.86485      7.87237        -0.003201      0.008310      0.004226
     -1.75645      0.13230      9.79165        -0.001976      0.005891     -0.000189
     -1.74381      1.34520      2.42595         0.000480      0.003209      0.000693
     -1.71793      1.12270      7.34612        -0.008208      0.007338      0.007206
     -1.04260      1.89668      4.89506        -0.002057      0.000250      0.000076
     -0.78762      3.52098      6.96747        -0.006636     -0.001322      0.000967
     -0.73943     -1.33873      7.78494        -0.001947     -0.003934     -0.002598
     -0.52636     -1.04442     11.90047         0.001682      0.001085      0.000135
     -4.45732      1.94307      9.65550         0.166849      0.136871     -0.000784
      0.72576     -3.49350      7.69030         0.002442      0.000253     -0.013528
      0.84586      5.57052      6.65853         0.002215     -0.001725     -0.003068
      0.77322      1.10222      3.07309        -0.001617      0.009658     -0.028659
      0.88023     -1.86737      9.83240        -0.001394     -0.000527      0.000082
      0.87936      1.42730      6.69432        -0.002457      0.008673      0.022995
      1.47841     -4.91999      9.80408         0.003792      0.003420     -0.001320
      1.92768     -1.14846      7.53174        -0.000038     -0.006200     -0.002653
      1.95193     -0.50273      4.85179         0.053329      0.174391      0.012020
     -2.09025      1.05699     12.22457         0.001142      0.005351     -0.009311
     -5.85301     -1.32813      7.24037         0.000748      0.002406      0.000078
     -1.75021      5.95466      7.16947        -0.004443     -0.004873      0.005719
      3.38553      1.20280      3.37872         0.010046      0.020020     -0.048852
      3.69604      0.89707      6.61354         0.006085      0.004793      0.022222
      4.54296      3.39155      6.99054         0.002399      0.002519      0.000155
     -4.60350     -1.84014      8.14811        -0.000729     -0.003054      0.000937
     -1.87257     -0.24994      8.20121         0.003813     -0.002688     -0.001379
     -1.86753     -0.30575     11.36284         0.001263     -0.005216      0.002918
     -0.66406      5.03128      6.38584        -0.005545      0.006184      0.007672
     -0.60613      1.96153      6.47249         0.012126     -0.004388     -0.003001
     -0.56674      1.96807      3.34187         0.012715     -0.006854     -0.001526
      0.73109     -1.93542      8.22385         0.005100      0.006134      0.001200
      0.75648     -1.94229     11.43891         0.001441     -0.000464      0.000491
      0.88179     -4.99724      8.30384        -0.007330     -0.006557      0.003521
      2.09072      0.23444      3.39879         0.000574      0.003503      0.071257
      4.92825      1.87806      6.46520        -0.004716     -0.004543      0.001943
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28438369 eV

  ML energy  without entropy=     -319.28438369  ML energy(sigma->0) =     -319.28438369

      MLFF:  cpu time      0.0146: real time      0.0189
     LOOP+:  cpu time      0.0146: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.05973654 E(eV): -.31928438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       35  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.62556   -14.29221   -13.55605     0.84880    -1.13316    -0.35409
  in kB     -29.12429   -28.46050   -26.99455     1.69024    -2.25650    -0.70512
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -29.124     -28.460     -26.995       1.690      -2.256      -0.705
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22819      6.50403        -0.000923     -0.010699     -0.072204
      0.32697     -4.13657      4.77660         0.031508      0.228690      0.031176
      1.19717     -2.40808      4.80151        -0.253006     -0.570132     -0.009751
      0.25778     -1.98031      5.15730        -0.001556      0.001909     -0.003706
      1.43089     -2.44525      3.73801        -0.005408     -0.012687      0.001476
      1.95033     -2.68252      5.53768        -0.017244     -0.016727      0.002865
     -5.02592     -1.76430      9.71720         0.001277      0.004036     -0.000054
     -4.20424     -3.37836      7.78880        -0.000901      0.002296     -0.001697
     -3.33786     -0.86482      7.87238        -0.003350      0.008666      0.004408
     -1.75645      0.13232      9.79165        -0.002063      0.006119     -0.000193
     -1.74381      1.34521      2.42595         0.000519      0.003329      0.000722
     -1.71795      1.12272      7.34614        -0.008558      0.007651      0.007521
     -1.04261      1.89668      4.89506        -0.002171      0.000262      0.000057
     -0.78763      3.52098      6.96748        -0.006903     -0.001408      0.001016
     -0.73943     -1.33874      7.78494        -0.002024     -0.004093     -0.002711
     -0.52636     -1.04442     11.90047         0.001753      0.001116      0.000145
     -4.45688      1.94343      9.65550         0.174573      0.143204     -0.000921
      0.72577     -3.49350      7.69026         0.002543      0.000270     -0.014096
      0.84586      5.57051      6.65852         0.002278     -0.001769     -0.003155
      0.77322      1.10225      3.07301        -0.001654      0.010075     -0.029792
      0.88022     -1.86737      9.83240        -0.001464     -0.000553      0.000099
      0.87935      1.42732      6.69438        -0.002586      0.008998      0.023928
      1.47842     -4.91998      9.80408         0.003926      0.003559     -0.001380
      1.92768     -1.14848      7.53173        -0.000069     -0.006452     -0.002810
      1.95207     -0.50227      4.85182         0.055399      0.181774      0.012627
     -2.09025      1.05700     12.22454         0.001223      0.005602     -0.009691
     -5.85300     -1.32812      7.24037         0.000777      0.002496      0.000107
     -1.75022      5.95465      7.16948        -0.004666     -0.005158      0.006064
      3.38556      1.20285      3.37859         0.010422      0.020853     -0.050929
      3.69606      0.89708      6.61360         0.006381      0.004984      0.023168
      4.54297      3.39155      6.99054         0.002497      0.002616      0.000171
     -4.60350     -1.84014      8.14811        -0.000747     -0.003214      0.000959
     -1.87257     -0.24995      8.20121         0.003962     -0.002822     -0.001450
     -1.86753     -0.30576     11.36285         0.001327     -0.005448      0.003061
     -0.66407      5.03129      6.38585        -0.005802      0.006406      0.007996
     -0.60611      1.96153      6.47248         0.012622     -0.004633     -0.003178
     -0.56672      1.96806      3.34187         0.013261     -0.007155     -0.001609
      0.73110     -1.93541      8.22385         0.005347      0.006454      0.001242
      0.75649     -1.94229     11.43891         0.001510     -0.000506      0.000552
      0.88178     -4.99725      8.30385        -0.007692     -0.006847      0.003685
      2.09072      0.23444      3.39889         0.000561      0.003660      0.074236
      4.92825      1.87806      6.46520        -0.004881     -0.004723      0.002045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28609015 eV

  ML energy  without entropy=     -319.28609015  ML energy(sigma->0) =     -319.28609015

      MLFF:  cpu time      0.0178: real time      0.0192
     LOOP+:  cpu time      0.0178: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.06212478 E(eV): -.31928609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       36  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.63536   -14.30310   -13.56143     0.83763    -1.13676    -0.35514
  in kB     -29.14382   -28.48218   -27.00526     1.66799    -2.26366    -0.70720
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -29.144     -28.482     -27.005       1.668      -2.264      -0.707
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22818      6.50393        -0.000918     -0.011002     -0.074793
      0.32707     -4.13582      4.77670         0.032791      0.238786      0.032554
      1.19634     -2.40994      4.80148        -0.263540     -0.593907     -0.010413
      0.25775     -1.98028      5.15725        -0.001364      0.001941     -0.003905
      1.43082     -2.44541      3.73803        -0.005762     -0.013284      0.001604
      1.95010     -2.68273      5.53772        -0.017969     -0.017450      0.002696
     -5.02592     -1.76429      9.71720         0.001359      0.004206     -0.000053
     -4.20424     -3.37835      7.78880        -0.000938      0.002374     -0.001764
     -3.33787     -0.86480      7.87239        -0.003494      0.009011      0.004583
     -1.75646      0.13233      9.79165        -0.002145      0.006336     -0.000197
     -1.74381      1.34522      2.42596         0.000559      0.003446      0.000748
     -1.71797      1.12274      7.34616        -0.008897      0.007955      0.007826
     -1.04261      1.89668      4.89506        -0.002282      0.000274      0.000039
     -0.78765      3.52098      6.96748        -0.007164     -0.001492      0.001064
     -0.73944     -1.33875      7.78493        -0.002099     -0.004249     -0.002821
     -0.52635     -1.04442     11.90047         0.001822      0.001147      0.000154
     -4.45646      1.94378      9.65550         0.182145      0.149424     -0.001050
      0.72577     -3.49350      7.69023         0.002641      0.000285     -0.014650
      0.84587      5.57051      6.65852         0.002340     -0.001810     -0.003240
      0.77322      1.10227      3.07294        -0.001690      0.010482     -0.030894
      0.88022     -1.86737      9.83240        -0.001532     -0.000578      0.000114
      0.87934      1.42734      6.69444        -0.002711      0.009313      0.024835
      1.47843     -4.91997      9.80408         0.004056      0.003694     -0.001438
      1.92768     -1.14849      7.53172        -0.000099     -0.006700     -0.002966
      1.95221     -0.50183      4.85185         0.057413      0.188952      0.013218
     -2.09025      1.05701     12.22452         0.001302      0.005844     -0.010061
     -5.85300     -1.32811      7.24037         0.000806      0.002584      0.000136
     -1.75023      5.95464      7.16950        -0.004882     -0.005436      0.006401
      3.38559      1.20290      3.37847         0.010791      0.021664     -0.052949
      3.69607      0.89709      6.61366         0.006668      0.005170      0.024089
      4.54297      3.39156      6.99054         0.002593      0.002709      0.000187
     -4.60350     -1.84015      8.14812        -0.000765     -0.003370      0.000981
     -1.87256     -0.24995      8.20121         0.004107     -0.002954     -0.001518
     -1.86753     -0.30577     11.36285         0.001390     -0.005675      0.003200
     -0.66408      5.03130      6.38586        -0.006051      0.006620      0.008313
     -0.60610      1.96152      6.47248         0.013104     -0.004868     -0.003350
     -0.56670      1.96805      3.34187         0.013792     -0.007446     -0.001689
      0.73111     -1.93541      8.22385         0.005585      0.006763      0.001282
      0.75649     -1.94229     11.43891         0.001577     -0.000547      0.000611
      0.88177     -4.99726      8.30385        -0.008043     -0.007129      0.003846
      2.09072      0.23445      3.39900         0.000548      0.003814      0.077124
      4.92824      1.87805      6.46520        -0.005040     -0.004898      0.002144
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28782763 eV

  ML energy  without entropy=     -319.28782763  ML energy(sigma->0) =     -319.28782763

      MLFF:  cpu time      0.0127: real time      0.0140
     LOOP+:  cpu time      0.0127: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.06445564 E(eV): -.31928783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       37  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.64506   -14.31389   -13.56672     0.82654    -1.14030    -0.35617
  in kB     -29.16312   -28.50367   -27.01581     1.64592    -2.27070    -0.70924
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -29.163     -28.503     -27.016       1.646      -2.271      -0.709
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22816      6.50382        -0.000911     -0.011293     -0.077326
      0.32717     -4.13509      4.77680         0.034056      0.248770      0.033903
      1.19553     -2.41177      4.80145        -0.273926     -0.617338     -0.011073
      0.25773     -1.98026      5.15720        -0.001168      0.001968     -0.004102
      1.43075     -2.44558      3.73805        -0.006118     -0.013876      0.001751
      1.94988     -2.68295      5.53776        -0.018695     -0.018164      0.002524
     -5.02592     -1.76428      9.71720         0.001438      0.004375     -0.000052
     -4.20424     -3.37835      7.78880        -0.000973      0.002451     -0.001830
     -3.33788     -0.86478      7.87240        -0.003635      0.009350      0.004755
     -1.75646      0.13235      9.79165        -0.002222      0.006547     -0.000200
     -1.74380      1.34523      2.42596         0.000596      0.003560      0.000774
     -1.71799      1.12276      7.34618        -0.009231      0.008253      0.008125
     -1.04262      1.89668      4.89506        -0.002390      0.000285      0.000023
     -0.78767      3.52097      6.96748        -0.007422     -0.001575      0.001110
     -0.73944     -1.33876      7.78492        -0.002171     -0.004405     -0.002931
     -0.52635     -1.04442     11.90048         0.001889      0.001178      0.000164
     -4.45604      1.94413      9.65549         0.189630      0.155580     -0.001174
      0.72578     -3.49350      7.69019         0.002736      0.000297     -0.015192
      0.84587      5.57051      6.65851         0.002400     -0.001850     -0.003325
      0.77321      1.10229      3.07287        -0.001726      0.010881     -0.031975
      0.88022     -1.86737      9.83240        -0.001599     -0.000602      0.000127
      0.87934      1.42737      6.69450        -0.002833      0.009623      0.025724
      1.47844     -4.91997      9.80407         0.004182      0.003827     -0.001496
      1.92768     -1.14851      7.53172        -0.000129     -0.006947     -0.003123
      1.95234     -0.50139      4.85188         0.059389      0.195991      0.013800
     -2.09024      1.05703     12.22450         0.001377      0.006082     -0.010423
     -5.85300     -1.32811      7.24037         0.000835      0.002672      0.000163
     -1.75024      5.95463      7.16951        -0.005093     -0.005712      0.006734
      3.38561      1.20295      3.37834         0.011154      0.022460     -0.054933
      3.69609      0.89711      6.61372         0.006948      0.005352      0.024991
      4.54298      3.39157      6.99054         0.002687      0.002800      0.000204
     -4.60350     -1.84015      8.14812        -0.000783     -0.003524      0.001004
     -1.87255     -0.24996      8.20121         0.004251     -0.003085     -0.001584
     -1.86753     -0.30577     11.36286         0.001453     -0.005898      0.003337
     -0.66409      5.03131      6.38587        -0.006295      0.006829      0.008625
     -0.60608      1.96151      6.47247         0.013576     -0.005097     -0.003518
     -0.56668      1.96804      3.34186         0.014311     -0.007732     -0.001766
      0.73111     -1.93540      8.22385         0.005818      0.007063      0.001321
      0.75649     -1.94229     11.43891         0.001642     -0.000587      0.000667
      0.88176     -4.99727      8.30386        -0.008385     -0.007408      0.004007
      2.09072      0.23445      3.39910         0.000534      0.003968      0.079947
      4.92823      1.87804      6.46520        -0.005196     -0.005071      0.002241
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28960759 eV

  ML energy  without entropy=     -319.28960759  ML energy(sigma->0) =     -319.28960759

      MLFF:  cpu time      0.0150: real time      0.0163
     LOOP+:  cpu time      0.0150: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.06675011 E(eV): -.31928961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       38  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.65456   -14.32448   -13.57188     0.81567    -1.14374    -0.35716
  in kB     -29.18204   -28.52474   -27.02608     1.62426    -2.27756    -0.71123
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -29.182     -28.524     -27.026       1.624      -2.278      -0.711
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22815      6.50372        -0.000901     -0.011571     -0.079780
      0.32727     -4.13437      4.77689         0.035294      0.258544      0.035210
      1.19474     -2.41355      4.80142        -0.284067     -0.640199     -0.011718
      0.25772     -1.98023      5.15715        -0.000968      0.001991     -0.004296
      1.43068     -2.44574      3.73807        -0.006471     -0.014457      0.001912
      1.94966     -2.68316      5.53779        -0.019414     -0.018862      0.002350
     -5.02591     -1.76427      9.71720         0.001515      0.004541     -0.000051
     -4.20424     -3.37834      7.78879        -0.001007      0.002527     -0.001896
     -3.33789     -0.86476      7.87241        -0.003772      0.009679      0.004921
     -1.75647      0.13236      9.79165        -0.002295      0.006748     -0.000203
     -1.74380      1.34523      2.42596         0.000633      0.003670      0.000798
     -1.71801      1.12278      7.34619        -0.009554      0.008542      0.008416
     -1.04262      1.89668      4.89506        -0.002496      0.000296      0.000007
     -0.78768      3.52097      6.96748        -0.007673     -0.001656      0.001155
     -0.73945     -1.33877      7.78492        -0.002242     -0.004557     -0.003038
     -0.52635     -1.04441     11.90048         0.001954      0.001207      0.000173
     -4.45563      1.94446      9.65549         0.196951      0.161610     -0.001290
      0.72578     -3.49350      7.69016         0.002828      0.000308     -0.015720
      0.84588      5.57050      6.65850         0.002458     -0.001887     -0.003407
      0.77321      1.10232      3.07280        -0.001761      0.011269     -0.033026
      0.88021     -1.86737      9.83240        -0.001664     -0.000626      0.000139
      0.87933      1.42739      6.69455        -0.002951      0.009924      0.026587
      1.47845     -4.91996      9.80407         0.004304      0.003956     -0.001551
      1.92768     -1.14852      7.53171        -0.000158     -0.007190     -0.003278
      1.95247     -0.50096      4.85191         0.061307      0.202824      0.014367
     -2.09024      1.05704     12.22447         0.001450      0.006312     -0.010775
     -5.85300     -1.32810      7.24037         0.000863      0.002757      0.000190
     -1.75026      5.95461      7.16953        -0.005297     -0.005981      0.007059
      3.38564      1.20300      3.37822         0.011508      0.023233     -0.056860
      3.69610      0.89712      6.61377         0.007220      0.005528      0.025868
      4.54299      3.39157      6.99054         0.002778      0.002889      0.000220
     -4.60350     -1.84015      8.14812        -0.000801     -0.003675      0.001027
     -1.87255     -0.24996      8.20120         0.004391     -0.003214     -0.001648
     -1.86753     -0.30578     11.36286         0.001513     -0.006116      0.003471
     -0.66409      5.03132      6.38588        -0.006531      0.007031      0.008929
     -0.60606      1.96151      6.47247         0.014033     -0.005317     -0.003681
     -0.56666      1.96803      3.34186         0.014814     -0.008008     -0.001841
      0.73112     -1.93539      8.22385         0.006042      0.007353      0.001358
      0.75649     -1.94229     11.43892         0.001705     -0.000626      0.000720
      0.88175     -4.99728      8.30386        -0.008716     -0.007680      0.004166
      2.09072      0.23446      3.39920         0.000521      0.004119      0.082681
      4.92823      1.87804      6.46521        -0.005346     -0.005239      0.002336
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29140891 eV

  ML energy  without entropy=     -319.29140891  ML energy(sigma->0) =     -319.29140891

      MLFF:  cpu time      0.0101: real time      0.0136
     LOOP+:  cpu time      0.0101: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.06898639 E(eV): -.31929141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       39  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.66396   -14.33497   -13.57696     0.80489    -1.14713    -0.35814
  in kB     -29.20076   -28.54563   -27.03619     1.60279    -2.28431    -0.71317
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -29.201     -28.545     -27.036       1.603      -2.284      -0.713
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22813      6.50363        -0.000890     -0.011838     -0.082182
      0.32737     -4.13366      4.77699         0.036518      0.268211      0.036491
      1.19396     -2.41531      4.80138        -0.294072     -0.662730     -0.012351
      0.25771     -1.98021      5.15711        -0.000762      0.002008     -0.004491
      1.43061     -2.44590      3.73809        -0.006823     -0.015033      0.002083
      1.94945     -2.68337      5.53782        -0.020134     -0.019551      0.002172
     -5.02591     -1.76426      9.71720         0.001591      0.004706     -0.000049
     -4.20424     -3.37833      7.78879        -0.001040      0.002601     -0.001960
     -3.33790     -0.86474      7.87242        -0.003907      0.010002      0.005083
     -1.75647      0.13237      9.79165        -0.002363      0.006942     -0.000206
     -1.74380      1.34524      2.42596         0.000670      0.003779      0.000822
     -1.71803      1.12279      7.34621        -0.009871      0.008825      0.008700
     -1.04263      1.89668      4.89506        -0.002599      0.000307     -0.000007
     -0.78770      3.52097      6.96749        -0.007921     -0.001736      0.001199
     -0.73945     -1.33878      7.78491        -0.002310     -0.004709     -0.003145
     -0.52634     -1.04441     11.90048         0.002018      0.001237      0.000183
     -4.45522      1.94480      9.65549         0.204184      0.167575     -0.001401
      0.72579     -3.49350      7.69013         0.002918      0.000318     -0.016238
      0.84588      5.57050      6.65850         0.002515     -0.001922     -0.003488
      0.77321      1.10234      3.07273        -0.001794      0.011649     -0.034056
      0.88021     -1.86737      9.83240        -0.001728     -0.000649      0.000150
      0.87932      1.42741      6.69461        -0.003066      0.010220      0.027434
      1.47846     -4.91995      9.80407         0.004424      0.004082     -0.001606
      1.92768     -1.14854      7.53170        -0.000186     -0.007431     -0.003433
      1.95260     -0.50055      4.85194         0.063189      0.209527      0.014926
     -2.09024      1.05705     12.22445         0.001521      0.006537     -0.011120
     -5.85300     -1.32810      7.24037         0.000890      0.002841      0.000217
     -1.75027      5.95460      7.16954        -0.005497     -0.006247      0.007379
      3.38566      1.20305      3.37811         0.011856      0.023991     -0.058753
      3.69612      0.89713      6.61382         0.007487      0.005701      0.026727
      4.54299      3.39158      6.99054         0.002867      0.002976      0.000235
     -4.60350     -1.84016      8.14812        -0.000819     -0.003823      0.001050
     -1.87254     -0.24996      8.20120         0.004530     -0.003343     -0.001711
     -1.86752     -0.30579     11.36286         0.001573     -0.006330      0.003603
     -0.66410      5.03133      6.38589        -0.006761      0.007229      0.009228
     -0.60605      1.96150      6.47247         0.014482     -0.005531     -0.003840
     -0.56665      1.96803      3.34186         0.015307     -0.008278     -0.001914
      0.73113     -1.93538      8.22386         0.006262      0.007636      0.001393
      0.75649     -1.94229     11.43892         0.001766     -0.000663      0.000772
      0.88174     -4.99728      8.30387        -0.009039     -0.007948      0.004325
      2.09072      0.23446      3.39929         0.000508      0.004270      0.085353
      4.92822      1.87803      6.46521        -0.005493     -0.005404      0.002428
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29324698 eV

  ML energy  without entropy=     -319.29324698  ML energy(sigma->0) =     -319.29324698

      MLFF:  cpu time      0.0098: real time      0.0147
     LOOP+:  cpu time      0.0098: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.07118853 E(eV): -.31929325E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       40  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.67317   -14.34526   -13.58191     0.79430    -1.15042    -0.35909
  in kB     -29.21911   -28.56613   -27.04604     1.58171    -2.29087    -0.71506
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -29.219     -28.566     -27.046       1.582      -2.291      -0.715
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22812      6.50353        -0.000877     -0.012093     -0.084510
      0.32746     -4.13297      4.77709         0.037717      0.277683      0.037733
      1.19320     -2.41702      4.80135        -0.303853     -0.684732     -0.012964
      0.25770     -1.98019      5.15706        -0.000549      0.002019     -0.004685
      1.43054     -2.44605      3.73811        -0.007171     -0.015601      0.002262
      1.94924     -2.68357      5.53784        -0.020847     -0.020226      0.001991
     -5.02591     -1.76426      9.71720         0.001665      0.004868     -0.000046
     -4.20425     -3.37833      7.78878        -0.001071      0.002673     -0.002024
     -3.33790     -0.86472      7.87243        -0.004037      0.010315      0.005240
     -1.75648      0.13239      9.79165        -0.002426      0.007129     -0.000209
     -1.74380      1.34525      2.42596         0.000705      0.003885      0.000844
     -1.71805      1.12281      7.34623        -0.010178      0.009100      0.008976
     -1.04263      1.89668      4.89506        -0.002699      0.000317     -0.000022
     -0.78771      3.52096      6.96749        -0.008163     -0.001814      0.001241
     -0.73946     -1.33879      7.78490        -0.002377     -0.004857     -0.003251
     -0.52634     -1.04441     11.90048         0.002080      0.001265      0.000192
     -4.45483      1.94512      9.65549         0.211262      0.173420     -0.001506
      0.72580     -3.49349      7.69010         0.003005      0.000326     -0.016742
      0.84589      5.57049      6.65849         0.002570     -0.001955     -0.003567
      0.77320      1.10236      3.07266        -0.001826      0.012019     -0.035058
      0.88021     -1.86737      9.83240        -0.001791     -0.000671      0.000160
      0.87932      1.42743      6.69466        -0.003179      0.010508      0.028257
      1.47847     -4.91994      9.80406         0.004540      0.004205     -0.001659
      1.92768     -1.14855      7.53170        -0.000214     -0.007669     -0.003588
      1.95272     -0.50014      4.85197         0.065018      0.216040      0.015472
     -2.09023      1.05707     12.22443         0.001589      0.006755     -0.011455
     -5.85299     -1.32809      7.24037         0.000916      0.002923      0.000242
     -1.75028      5.95459      7.16956        -0.005691     -0.006507      0.007693
      3.38568      1.20309      3.37799         0.012195      0.024728     -0.060594
      3.69613      0.89714      6.61387         0.007745      0.005869      0.027563
      4.54300      3.39158      6.99054         0.002954      0.003061      0.000251
     -4.60351     -1.84016      8.14812        -0.000838     -0.003968      0.001073
     -1.87254     -0.24997      8.20120         0.004666     -0.003469     -0.001773
     -1.86752     -0.30579     11.36287         0.001632     -0.006539      0.003731
     -0.66411      5.03134      6.38590        -0.006986      0.007420      0.009520
     -0.60603      1.96149      6.47246         0.014919     -0.005738     -0.003995
     -0.56663      1.96802      3.34186         0.015785     -0.008541     -0.001985
      0.73114     -1.93537      8.22386         0.006474      0.007910      0.001427
      0.75650     -1.94229     11.43892         0.001825     -0.000699      0.000821
      0.88173     -4.99729      8.30387        -0.009352     -0.008210      0.004481
      2.09072      0.23447      3.39939         0.000496      0.004420      0.087943
      4.92821      1.87802      6.46521        -0.005636     -0.005565      0.002518
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29510194 eV

  ML energy  without entropy=     -319.29510194  ML energy(sigma->0) =     -319.29510194

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.07333721 E(eV): -.31929510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       41  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.68231   -14.35547   -13.58678     0.78380    -1.15367    -0.36002
  in kB     -29.23730   -28.58645   -27.05574     1.56080    -2.29734    -0.71692
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -29.237     -28.586     -27.056       1.561      -2.297      -0.717
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22811      6.50344        -0.000862     -0.012339     -0.086791
      0.32755     -4.13229      4.77718         0.038905      0.287063      0.038952
      1.19245     -2.41871      4.80132        -0.313517     -0.706447     -0.013566
      0.25769     -1.98017      5.15701        -0.000329      0.002025     -0.004880
      1.43047     -2.44620      3.73813        -0.007518     -0.016165      0.002450
      1.94904     -2.68377      5.53786        -0.021562     -0.020892      0.001806
     -5.02590     -1.76425      9.71720         0.001738      0.005029     -0.000044
     -4.20425     -3.37832      7.78878        -0.001101      0.002744     -0.002087
     -3.33791     -0.86470      7.87244        -0.004165      0.010622      0.005394
     -1.75648      0.13240      9.79165        -0.002486      0.007309     -0.000212
     -1.74380      1.34526      2.42596         0.000741      0.003988      0.000866
     -1.71807      1.12283      7.34624        -0.010481      0.009369      0.009247
     -1.04264      1.89668      4.89506        -0.002798      0.000326     -0.000035
     -0.78773      3.52096      6.96749        -0.008401     -0.001891      0.001283
     -0.73946     -1.33880      7.78490        -0.002442     -0.005004     -0.003355
     -0.52633     -1.04441     11.90048         0.002142      0.001293      0.000202
     -4.45443      1.94544      9.65548         0.218264      0.179209     -0.001605
      0.72580     -3.49349      7.69006         0.003091      0.000332     -0.017237
      0.84589      5.57049      6.65848         0.002624     -0.001988     -0.003646
      0.77320      1.10239      3.07260        -0.001857      0.012382     -0.036043
      0.88020     -1.86738      9.83240        -0.001852     -0.000693      0.000169
      0.87931      1.42745      6.69471        -0.003289      0.010790      0.029065
      1.47847     -4.91993      9.80406         0.004654      0.004325     -0.001711
      1.92768     -1.14857      7.53169        -0.000242     -0.007905     -0.003743
      1.95284     -0.49974      4.85200         0.066814      0.222437      0.016011
     -2.09023      1.05708     12.22441         0.001655      0.006970     -0.011785
     -5.85299     -1.32808      7.24037         0.000943      0.003005      0.000268
     -1.75029      5.95458      7.16957        -0.005881     -0.006765      0.008004
      3.38571      1.20314      3.37788         0.012528      0.025451     -0.062404
      3.69615      0.89715      6.61393         0.008000      0.006034      0.028384
      4.54300      3.39159      6.99054         0.003040      0.003144      0.000266
     -4.60351     -1.84017      8.14812        -0.000856     -0.004112      0.001096
     -1.87253     -0.24997      8.20120         0.004801     -0.003594     -0.001833
     -1.86752     -0.30580     11.36287         0.001689     -0.006746      0.003858
     -0.66412      5.03134      6.38591        -0.007205      0.007607      0.009808
     -0.60601      1.96149      6.47246         0.015348     -0.005940     -0.004148
     -0.56661      1.96801      3.34186         0.016254     -0.008798     -0.002055
      0.73114     -1.93536      8.22386         0.006683      0.008178      0.001459
      0.75650     -1.94229     11.43892         0.001883     -0.000734      0.000868
      0.88172     -4.99730      8.30388        -0.009659     -0.008469      0.004637
      2.09072      0.23447      3.39948         0.000484      0.004571      0.090479
      4.92821      1.87802      6.46521        -0.005776     -0.005724      0.002607
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29699100 eV

  ML energy  without entropy=     -319.29699100  ML energy(sigma->0) =     -319.29699100

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.07545641 E(eV): -.31929699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       42  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.69128   -14.36550   -13.59153     0.77347    -1.15684    -0.36093
  in kB     -29.25516   -28.60644   -27.06520     1.54024    -2.30365    -0.71873
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -29.255     -28.606     -27.065       1.540      -2.304      -0.719
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22809      6.50335        -0.000846     -0.012573     -0.089007
      0.32764     -4.13162      4.77727         0.040070      0.296270      0.040138
      1.19172     -2.42036      4.80129        -0.322983     -0.727694     -0.014150
      0.25769     -1.98015      5.15697        -0.000103      0.002026     -0.005074
      1.43040     -2.44636      3.73816        -0.007862     -0.016720      0.002645
      1.94884     -2.68396      5.53788        -0.022270     -0.021546      0.001619
     -5.02590     -1.76424      9.71720         0.001808      0.005187     -0.000040
     -4.20425     -3.37832      7.78878        -0.001130      0.002814     -0.002149
     -3.33792     -0.86469      7.87245        -0.004290      0.010921      0.005544
     -1.75649      0.13241      9.79165        -0.002543      0.007483     -0.000215
     -1.74380      1.34526      2.42597         0.000776      0.004089      0.000887
     -1.71809      1.12284      7.34626        -0.010775      0.009632      0.009511
     -1.04264      1.89668      4.89506        -0.002894      0.000335     -0.000048
     -0.78774      3.52096      6.96749        -0.008635     -0.001967      0.001323
     -0.73946     -1.33881      7.78489        -0.002505     -0.005149     -0.003458
     -0.52633     -1.04440     11.90048         0.002202      0.001321      0.000211
     -4.45405      1.94576      9.65548         0.225129      0.184893     -0.001699
      0.72581     -3.49349      7.69003         0.003174      0.000338     -0.017721
      0.84590      5.57049      6.65848         0.002676     -0.002018     -0.003722
      0.77319      1.10241      3.07254        -0.001887      0.012736     -0.037002
      0.88020     -1.86738      9.83240        -0.001911     -0.000714      0.000178
      0.87931      1.42747      6.69476        -0.003396      0.011065      0.029852
      1.47848     -4.91993      9.80406         0.004765      0.004442     -0.001762
      1.92768     -1.14858      7.53168        -0.000270     -0.008138     -0.003898
      1.95296     -0.49935      4.85203         0.068562      0.228667      0.016539
     -2.09023      1.05709     12.22439         0.001719      0.007179     -0.012106
     -5.85299     -1.32808      7.24038         0.000968      0.003084      0.000292
     -1.75030      5.95456      7.16958        -0.006066     -0.007017      0.008309
      3.38573      1.20319      3.37777         0.012853      0.026156     -0.064170
      3.69616      0.89716      6.61398         0.008248      0.006195      0.029184
      4.54301      3.39160      6.99054         0.003124      0.003224      0.000281
     -4.60351     -1.84017      8.14812        -0.000874     -0.004252      0.001119
     -1.87253     -0.24997      8.20120         0.004933     -0.003718     -0.001892
     -1.86752     -0.30581     11.36288         0.001746     -0.006947      0.003981
     -0.66412      5.03135      6.38592        -0.007419      0.007788      0.010088
     -0.60600      1.96148      6.47245         0.015767     -0.006136     -0.004297
     -0.56660      1.96800      3.34185         0.016711     -0.009048     -0.002123
      0.73115     -1.93535      8.22386         0.006886      0.008439      0.001490
      0.75650     -1.94230     11.43892         0.001940     -0.000768      0.000914
      0.88171     -4.99731      8.30388        -0.009956     -0.008722      0.004791
      2.09073      0.23448      3.39957         0.000472      0.004721      0.092942
      4.92820      1.87801      6.46522        -0.005912     -0.005878      0.002693
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29889553 eV

  ML energy  without entropy=     -319.29889553  ML energy(sigma->0) =     -319.29889553

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.07752874 E(eV): -.31929890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       43  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.70018   -14.37547   -13.59621     0.76321    -1.15996    -0.36182
  in kB     -29.27288   -28.62628   -27.07453     1.51981    -2.30987    -0.72051
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -29.273     -28.626     -27.075       1.520      -2.310      -0.721
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22808      6.50326        -0.000828     -0.012799     -0.091182
      0.32773     -4.13096      4.77736         0.041226      0.305401      0.041303
      1.19100     -2.42199      4.80126        -0.332350     -0.748697     -0.014725
      0.25768     -1.98013      5.15692         0.000131      0.002022     -0.005270
      1.43033     -2.44651      3.73818        -0.008206     -0.017274      0.002848
      1.94864     -2.68416      5.53790        -0.022980     -0.022193      0.001427
     -5.02590     -1.76423      9.71720         0.001878      0.005345     -0.000037
     -4.20425     -3.37832      7.78877        -0.001158      0.002882     -0.002210
     -3.33792     -0.86467      7.87246        -0.004412      0.011216      0.005691
     -1.75649      0.13243      9.79165        -0.002596      0.007652     -0.000217
     -1.74380      1.34527      2.42597         0.000811      0.004189      0.000907
     -1.71811      1.12286      7.34628        -0.011065      0.009890      0.009770
     -1.04265      1.89668      4.89506        -0.002989      0.000344     -0.000061
     -0.78776      3.52095      6.96749        -0.008866     -0.002041      0.001363
     -0.73947     -1.33882      7.78489        -0.002568     -0.005293     -0.003561
     -0.52633     -1.04440     11.90048         0.002261      0.001348      0.000221
     -4.45367      1.94607      9.65548         0.231931      0.190530     -0.001788
      0.72581     -3.49349      7.69000         0.003255      0.000342     -0.018198
      0.84590      5.57048      6.65847         0.002727     -0.002048     -0.003798
      0.77319      1.10243      3.07247        -0.001916      0.013084     -0.037946
      0.88020     -1.86738      9.83240        -0.001970     -0.000735      0.000186
      0.87930      1.42748      6.69481        -0.003502      0.011336      0.030626
      1.47849     -4.91992      9.80406         0.004874      0.004558     -0.001811
      1.92768     -1.14859      7.53168        -0.000297     -0.008369     -0.004053
      1.95307     -0.49896      4.85205         0.070282      0.234796      0.017062
     -2.09023      1.05710     12.22437         0.001782      0.007385     -0.012422
     -5.85299     -1.32807      7.24038         0.000993      0.003163      0.000316
     -1.75031      5.95455      7.16960        -0.006248     -0.007266      0.008611
      3.38575      1.20323      3.37766         0.013173      0.026850     -0.065909
      3.69617      0.89717      6.61402         0.008492      0.006354      0.029971
      4.54301      3.39160      6.99054         0.003206      0.003304      0.000296
     -4.60351     -1.84017      8.14812        -0.000892     -0.004391      0.001142
     -1.87252     -0.24998      8.20119         0.005063     -0.003841     -0.001949
     -1.86752     -0.30581     11.36288         0.001802     -0.007146      0.004104
     -0.66413      5.03136      6.38593        -0.007629      0.007966      0.010365
     -0.60598      1.96148      6.47245         0.016179     -0.006327     -0.004443
     -0.56658      1.96799      3.34185         0.017160     -0.009293     -0.002189
      0.73116     -1.93535      8.22386         0.007085      0.008694      0.001520
      0.75650     -1.94230     11.43892         0.001995     -0.000802      0.000958
      0.88170     -4.99732      8.30389        -0.010249     -0.008973      0.004945
      2.09073      0.23448      3.39966         0.000461      0.004871      0.095358
      4.92820      1.87801      6.46522        -0.006045     -0.006031      0.002778
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30083293 eV

  ML energy  without entropy=     -319.30083293  ML energy(sigma->0) =     -319.30083293

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.07957629 E(eV): -.31930083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       44  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.70894   -14.38529   -13.60080     0.75311    -1.16302    -0.36270
  in kB     -29.29033   -28.64583   -27.08366     1.49969    -2.31595    -0.72225
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -29.290     -28.645     -27.084       1.500      -2.316      -0.722
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22807      6.50317        -0.000809     -0.013016     -0.093300
      0.32782     -4.13031      4.77745         0.042361      0.314384      0.042440
      1.19029     -2.42358      4.80123        -0.341545     -0.769295     -0.015286
      0.25768     -1.98011      5.15688         0.000369      0.002013     -0.005465
      1.43026     -2.44665      3.73820        -0.008547     -0.017821      0.003058
      1.94844     -2.68434      5.53791        -0.023685     -0.022829      0.001233
     -5.02589     -1.76422      9.71720         0.001946      0.005500     -0.000033
     -4.20425     -3.37831      7.78877        -0.001185      0.002949     -0.002271
     -3.33793     -0.86465      7.87247        -0.004532      0.011503      0.005835
     -1.75650      0.13244      9.79165        -0.002645      0.007814     -0.000220
     -1.74379      1.34528      2.42597         0.000845      0.004285      0.000927
     -1.71812      1.12288      7.34629        -0.011347      0.010142      0.010023
     -1.04265      1.89668      4.89506        -0.003081      0.000352     -0.000073
     -0.78777      3.52095      6.96750        -0.009093     -0.002114      0.001402
     -0.73947     -1.33883      7.78488        -0.002629     -0.005435     -0.003662
     -0.52632     -1.04440     11.90048         0.002319      0.001374      0.000231
     -4.45330      1.94637      9.65548         0.238616      0.196077     -0.001871
      0.72582     -3.49349      7.68998         0.003334      0.000345     -0.018664
      0.84591      5.57048      6.65846         0.002777     -0.002076     -0.003872
      0.77319      1.10245      3.07241        -0.001943      0.013423     -0.038869
      0.88019     -1.86738      9.83241        -0.002028     -0.000756      0.000193
      0.87930      1.42750      6.69486        -0.003605      0.011601      0.031383
      1.47850     -4.91991      9.80405         0.004980      0.004671     -0.001860
      1.92768     -1.14861      7.53167        -0.000325     -0.008597     -0.004208
      1.95319     -0.49859      4.85208         0.071960      0.240779      0.017575
     -2.09022      1.05711     12.22435         0.001844      0.007585     -0.012731
     -5.85299     -1.32807      7.24038         0.001018      0.003240      0.000340
     -1.75032      5.95454      7.16961        -0.006426     -0.007512      0.008909
      3.38577      1.20327      3.37756         0.013486      0.027527     -0.067609
      3.69619      0.89718      6.61407         0.008730      0.006509      0.030740
      4.54302      3.39161      6.99054         0.003286      0.003382      0.000311
     -4.60351     -1.84018      8.14812        -0.000911     -0.004527      0.001165
     -1.87252     -0.24998      8.20119         0.005191     -0.003962     -0.002006
     -1.86752     -0.30582     11.36288         0.001858     -0.007342      0.004223
     -0.66414      5.03137      6.38594        -0.007834      0.008140      0.010636
     -0.60597      1.96147      6.47244         0.016583     -0.006513     -0.004586
     -0.56656      1.96798      3.34185         0.017598     -0.009532     -0.002254
      0.73116     -1.93534      8.22386         0.007280      0.008943      0.001548
      0.75650     -1.94230     11.43892         0.002048     -0.000834      0.001001
      0.88169     -4.99733      8.30389        -0.010533     -0.009219      0.005097
      2.09073      0.23448      3.39975         0.000451      0.005022      0.097710
      4.92819      1.87800      6.46522        -0.006175     -0.006180      0.002862
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30278598 eV

  ML energy  without entropy=     -319.30278598  ML energy(sigma->0) =     -319.30278598

      MLFF:  cpu time      0.0097: real time      0.0152
     LOOP+:  cpu time      0.0097: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.08158363 E(eV): -.31930279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       45  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.71764   -14.39505   -13.60533     0.74306    -1.16603    -0.36356
  in kB     -29.30766   -28.66527   -27.09268     1.47967    -2.32196    -0.72397
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -29.308     -28.665     -27.093       1.480      -2.322      -0.724
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22806      6.50309        -0.000788     -0.013224     -0.095382
      0.32791     -4.12966      4.77753         0.043488      0.323303      0.043560
      1.18959     -2.42517      4.80120        -0.350657     -0.789686     -0.015839
      0.25769     -1.98010      5.15683         0.000614      0.002000     -0.005661
      1.43019     -2.44680      3.73823        -0.008888     -0.018366      0.003275
      1.94825     -2.68453      5.53792        -0.024391     -0.023459      0.001035
     -5.02589     -1.76421      9.71719         0.002014      0.005655     -0.000029
     -4.20426     -3.37831      7.78877        -0.001212      0.003015     -0.002331
     -3.33794     -0.86463      7.87248        -0.004650      0.011785      0.005975
     -1.75650      0.13245      9.79165        -0.002692      0.007972     -0.000222
     -1.74379      1.34528      2.42597         0.000878      0.004381      0.000946
     -1.71814      1.12289      7.34631        -0.011626      0.010390      0.010273
     -1.04266      1.89668      4.89506        -0.003172      0.000360     -0.000085
     -0.78779      3.52095      6.96750        -0.009317     -0.002186      0.001440
     -0.73948     -1.33883      7.78487        -0.002689     -0.005576     -0.003764
     -0.52632     -1.04440     11.90048         0.002376      0.001400      0.000240
     -4.45294      1.94667      9.65547         0.245247      0.201586     -0.001951
      0.72582     -3.49349      7.68995         0.003412      0.000347     -0.019125
      0.84591      5.57048      6.65846         0.002825     -0.002103     -0.003945
      0.77319      1.10247      3.07235        -0.001969      0.013758     -0.039778
      0.88019     -1.86738      9.83241        -0.002085     -0.000776      0.000200
      0.87929      1.42752      6.69491        -0.003706      0.011862      0.032128
      1.47851     -4.91990      9.80405         0.005084      0.004782     -0.001907
      1.92768     -1.14862      7.53166        -0.000352     -0.008825     -0.004364
      1.95330     -0.49822      4.85211         0.073613      0.246675      0.018084
     -2.09022      1.05713     12.22433         0.001904      0.007783     -0.013036
     -5.85299     -1.32806      7.24038         0.001042      0.003316      0.000363
     -1.75033      5.95453      7.16963        -0.006602     -0.007755      0.009205
      3.38579      1.20332      3.37745         0.013794      0.028195     -0.069286
      3.69620      0.89719      6.61412         0.008965      0.006662      0.031498
      4.54302      3.39161      6.99054         0.003366      0.003458      0.000326
     -4.60351     -1.84018      8.14813        -0.000929     -0.004662      0.001188
     -1.87252     -0.24998      8.20119         0.005318     -0.004083     -0.002062
     -1.86751     -0.30583     11.36289         0.001912     -0.007535      0.004341
     -0.66415      5.03137      6.38595        -0.008036      0.008310      0.010903
     -0.60595      1.96147      6.47244         0.016981     -0.006696     -0.004727
     -0.56655      1.96797      3.34185         0.018029     -0.009768     -0.002318
      0.73117     -1.93533      8.22387         0.007471      0.009188      0.001574
      0.75651     -1.94230     11.43892         0.002101     -0.000866      0.001043
      0.88168     -4.99734      8.30390        -0.010813     -0.009462      0.005249
      2.09073      0.23449      3.39983         0.000440      0.005173      0.100021
      4.92819      1.87800      6.46522        -0.006303     -0.006327      0.002944
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30477110 eV

  ML energy  without entropy=     -319.30477110  ML energy(sigma->0) =     -319.30477110

      MLFF:  cpu time      0.0097: real time      0.0150
     LOOP+:  cpu time      0.0097: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.08357007 E(eV): -.31930477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       46  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.72623   -14.40469   -13.60977     0.73314    -1.16899    -0.36441
  in kB     -29.32476   -28.68446   -27.10152     1.45992    -2.32784    -0.72566
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -29.325     -28.684     -27.102       1.460      -2.328      -0.726
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22805      6.50300        -0.000766     -0.013424     -0.097414
      0.32799     -4.12903      4.77762         0.044599      0.332096      0.044654
      1.18890     -2.42672      4.80117        -0.359622     -0.809731     -0.016380
      0.25769     -1.98008      5.15679         0.000864      0.001982     -0.005857
      1.43012     -2.44694      3.73825        -0.009226     -0.018906      0.003499
      1.94805     -2.68472      5.53793        -0.025094     -0.024080      0.000834
     -5.02589     -1.76420      9.71719         0.002080      0.005808     -0.000024
     -4.20426     -3.37830      7.78876        -0.001237      0.003080     -0.002390
     -3.33795     -0.86461      7.87248        -0.004766      0.012062      0.006113
     -1.75650      0.13246      9.79165        -0.002736      0.008125     -0.000224
     -1.74379      1.34529      2.42597         0.000911      0.004474      0.000965
     -1.71816      1.12291      7.34632        -0.011898      0.010633      0.010517
     -1.04266      1.89668      4.89506        -0.003261      0.000367     -0.000097
     -0.78780      3.52094      6.96750        -0.009538     -0.002257      0.001478
     -0.73948     -1.33884      7.78487        -0.002747     -0.005715     -0.003864
     -0.52632     -1.04440     11.90048         0.002432      0.001426      0.000250
     -4.45257      1.94697      9.65547         0.251780      0.207018     -0.002026
      0.72583     -3.49349      7.68992         0.003489      0.000348     -0.019577
      0.84591      5.57047      6.65845         0.002873     -0.002130     -0.004018
      0.77318      1.10249      3.07229        -0.001994      0.014085     -0.040668
      0.88019     -1.86738      9.83241        -0.002141     -0.000795      0.000206
      0.87928      1.42754      6.69496        -0.003806      0.012117      0.032858
      1.47851     -4.91990      9.80405         0.005187      0.004891     -0.001954
      1.92768     -1.14863      7.53166        -0.000380     -0.009049     -0.004520
      1.95341     -0.49785      4.85213         0.075229      0.252444      0.018585
     -2.09022      1.05714     12.22431         0.001963      0.007977     -0.013334
     -5.85298     -1.32806      7.24038         0.001066      0.003391      0.000386
     -1.75034      5.95452      7.16964        -0.006773     -0.007994      0.009497
      3.38581      1.20336      3.37735         0.014096      0.028848     -0.070930
      3.69621      0.89720      6.61417         0.009196      0.006812      0.032241
      4.54303      3.39162      6.99054         0.003443      0.003533      0.000340
     -4.60351     -1.84019      8.14813        -0.000947     -0.004794      0.001210
     -1.87251     -0.24999      8.20119         0.005443     -0.004203     -0.002117
     -1.86751     -0.30583     11.36289         0.001966     -0.007724      0.004457
     -0.66415      5.03138      6.38596        -0.008234      0.008476      0.011165
     -0.60594      1.96146      6.47244         0.017371     -0.006874     -0.004866
     -0.56653      1.96796      3.34185         0.018451     -0.009998     -0.002381
      0.73118     -1.93532      8.22387         0.007659      0.009427      0.001600
      0.75651     -1.94230     11.43892         0.002153     -0.000898      0.001084
      0.88167     -4.99734      8.30390        -0.011086     -0.009702      0.005400
      2.09073      0.23449      3.39992         0.000430      0.005325      0.102276
      4.92818      1.87799      6.46523        -0.006429     -0.006471      0.003025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30677277 eV

  ML energy  without entropy=     -319.30677277  ML energy(sigma->0) =     -319.30677277

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.08552227 E(eV): -.31930677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       47  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.73477   -14.41427   -13.61416     0.72326    -1.17191    -0.36524
  in kB     -29.34176   -28.70356   -27.11027     1.44026    -2.33366    -0.72732
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -29.342     -28.703     -27.110       1.440      -2.334      -0.727
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22803      6.50292        -0.000742     -0.013616     -0.099414
      0.32808     -4.12840      4.77770         0.045702      0.340836      0.045733
      1.18821     -2.42826      4.80113        -0.368514     -0.829594     -0.016914
      0.25769     -1.98007      5.15675         0.001120      0.001960     -0.006055
      1.43005     -2.44709      3.73828        -0.009565     -0.019445      0.003731
      1.94786     -2.68490      5.53794        -0.025798     -0.024697      0.000629
     -5.02589     -1.76420      9.71719         0.002146      0.005960     -0.000019
     -4.20426     -3.37830      7.78876        -0.001262      0.003143     -0.002448
     -3.33795     -0.86460      7.87249        -0.004880      0.012334      0.006248
     -1.75651      0.13247      9.79165        -0.002777      0.008274     -0.000227
     -1.74379      1.34530      2.42597         0.000944      0.004566      0.000984
     -1.71818      1.12292      7.34634        -0.012167      0.010872      0.010758
     -1.04267      1.89668      4.89506        -0.003348      0.000375     -0.000108
     -0.78781      3.52094      6.96750        -0.009757     -0.002327      0.001515
     -0.73948     -1.33885      7.78486        -0.002805     -0.005853     -0.003964
     -0.52631     -1.04439     11.90048         0.002488      0.001451      0.000259
     -4.45221      1.94727      9.65547         0.258267      0.212419     -0.002097
      0.72583     -3.49349      7.68989         0.003564      0.000348     -0.020024
      0.84592      5.57047      6.65845         0.002919     -0.002155     -0.004089
      0.77318      1.10251      3.07224        -0.002018      0.014408     -0.041546
      0.88018     -1.86738      9.83241        -0.002197     -0.000814      0.000212
      0.87928      1.42756      6.69501        -0.003903      0.012369      0.033578
      1.47852     -4.91989      9.80404         0.005287      0.004998     -0.002000
      1.92768     -1.14865      7.53165        -0.000407     -0.009273     -0.004677
      1.95351     -0.49749      4.85216         0.076823      0.258135      0.019083
     -2.09021      1.05715     12.22429         0.002021      0.008168     -0.013629
     -5.85298     -1.32805      7.24038         0.001090      0.003465      0.000408
     -1.75035      5.95451      7.16965        -0.006942     -0.008232      0.009787
      3.38583      1.20340      3.37725         0.014393      0.029493     -0.072553
      3.69623      0.89721      6.61421         0.009423      0.006960      0.032974
      4.54303      3.39162      6.99054         0.003520      0.003607      0.000354
     -4.60351     -1.84019      8.14813        -0.000966     -0.004925      0.001233
     -1.87251     -0.24999      8.20119         0.005567     -0.004321     -0.002171
     -1.86751     -0.30584     11.36289         0.002020     -0.007912      0.004571
     -0.66416      5.03139      6.38597        -0.008429      0.008640      0.011424
     -0.60593      1.96145      6.47243         0.017757     -0.007049     -0.005002
     -0.56652      1.96796      3.34184         0.018868     -0.010225     -0.002443
      0.73118     -1.93532      8.22387         0.007843      0.009662      0.001625
      0.75651     -1.94230     11.43892         0.002204     -0.000929      0.001124
      0.88166     -4.99735      8.30390        -0.011355     -0.009940      0.005550
      2.09073      0.23450      3.40000         0.000421      0.005478      0.104494
      4.92818      1.87799      6.46523        -0.006552     -0.006614      0.003106
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30880574 eV

  ML energy  without entropy=     -319.30880574  ML energy(sigma->0) =     -319.30880574

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.08745652 E(eV): -.31930881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       48  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.74321   -14.42376   -13.61847     0.71350    -1.17478    -0.36606
  in kB     -29.35857   -28.72244   -27.11886     1.42081    -2.33937    -0.72895
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -29.358     -28.722     -27.119       1.421      -2.339      -0.729
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22802      6.50284        -0.000718     -0.013800     -0.101370
      0.32816     -4.12777      4.77779         0.046791      0.349469      0.046790
      1.18754     -2.42977      4.80110        -0.377281     -0.849161     -0.017439
      0.25770     -1.98005      5.15670         0.001382      0.001935     -0.006253
      1.42998     -2.44723      3.73830        -0.009903     -0.019980      0.003968
      1.94768     -2.68508      5.53794        -0.026500     -0.025306      0.000422
     -5.02588     -1.76419      9.71719         0.002210      0.006110     -0.000014
     -4.20426     -3.37829      7.78876        -0.001286      0.003206     -0.002506
     -3.33796     -0.86458      7.87250        -0.004991      0.012601      0.006381
     -1.75651      0.13249      9.79165        -0.002816      0.008418     -0.000229
     -1.74379      1.34530      2.42597         0.000977      0.004657      0.001002
     -1.71819      1.12294      7.34635        -0.012431      0.011108      0.010995
     -1.04267      1.89668      4.89506        -0.003434      0.000382     -0.000120
     -0.78783      3.52094      6.96750        -0.009972     -0.002396      0.001552
     -0.73949     -1.33886      7.78486        -0.002862     -0.005990     -0.004063
     -0.52631     -1.04439     11.90048         0.002542      0.001476      0.000269
     -4.45186      1.94756      9.65546         0.264670      0.217755     -0.002164
      0.72584     -3.49349      7.68986         0.003638      0.000347     -0.020463
      0.84592      5.57047      6.65844         0.002964     -0.002180     -0.004159
      0.77318      1.10253      3.07218        -0.002042      0.014725     -0.042408
      0.88018     -1.86738      9.83241        -0.002251     -0.000833      0.000217
      0.87927      1.42757      6.69505        -0.003999      0.012616      0.034284
      1.47853     -4.91988      9.80404         0.005386      0.005104     -0.002045
      1.92768     -1.14866      7.53164        -0.000435     -0.009494     -0.004834
      1.95362     -0.49714      4.85219         0.078384      0.263715      0.019573
     -2.09021      1.05716     12.22427         0.002077      0.008356     -0.013918
     -5.85298     -1.32805      7.24038         0.001113      0.003538      0.000430
     -1.75036      5.95450      7.16967        -0.007109     -0.008467      0.010075
      3.38585      1.20344      3.37715         0.014685      0.030125     -0.074147
      3.69624      0.89722      6.61426         0.009647      0.007105      0.033693
      4.54304      3.39163      6.99054         0.003596      0.003680      0.000368
     -4.60351     -1.84019      8.14813        -0.000984     -0.005055      0.001255
     -1.87250     -0.24999      8.20119         0.005690     -0.004439     -0.002225
     -1.86751     -0.30585     11.36290         0.002073     -0.008096      0.004684
     -0.66417      5.03139      6.38598        -0.008620      0.008800      0.011678
     -0.60591      1.96145      6.47243         0.018135     -0.007221     -0.005137
     -0.56650      1.96795      3.34184         0.019276     -0.010447     -0.002504
      0.73119     -1.93531      8.22387         0.008025      0.009893      0.001648
      0.75651     -1.94230     11.43892         0.002254     -0.000959      0.001163
      0.88165     -4.99736      8.30391        -0.011619     -0.010174      0.005700
      2.09073      0.23450      3.40008         0.000412      0.005631      0.106664
      4.92817      1.87798      6.46523        -0.006672     -0.006754      0.003185
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31085640 eV

  ML energy  without entropy=     -319.31085640  ML energy(sigma->0) =     -319.31085640

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.08936162 E(eV): -.31931086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       49  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.75160   -14.43320   -13.62274     0.70377    -1.17762    -0.36687
  in kB     -29.37529   -28.74125   -27.12736     1.40144    -2.34502    -0.73056
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -29.375     -28.741     -27.127       1.402      -2.345      -0.731
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22801      6.50276        -0.000691     -0.013977     -0.103296
      0.32825     -4.12716      4.77787         0.047873      0.358056      0.047834
      1.18687     -2.43127      4.80107        -0.385983     -0.868566     -0.017957
      0.25771     -1.98004      5.15666         0.001649      0.001905     -0.006452
      1.42991     -2.44737      3.73833        -0.010241     -0.020514      0.004213
      1.94749     -2.68526      5.53795        -0.027204     -0.025910      0.000210
     -5.02588     -1.76418      9.71719         0.002274      0.006260     -0.000009
     -4.20426     -3.37829      7.78875        -0.001310      0.003268     -0.002563
     -3.33797     -0.86456      7.87251        -0.005102      0.012864      0.006511
     -1.75651      0.13250      9.79165        -0.002852      0.008559     -0.000231
     -1.74379      1.34531      2.42598         0.001009      0.004746      0.001020
     -1.71821      1.12295      7.34637        -0.012691      0.011340      0.011228
     -1.04267      1.89669      4.89506        -0.003519      0.000388     -0.000131
     -0.78784      3.52093      6.96751        -0.010186     -0.002465      0.001589
     -0.73949     -1.33887      7.78485        -0.002918     -0.006127     -0.004161
     -0.52631     -1.04439     11.90048         0.002597      0.001501      0.000278
     -4.45151      1.94785      9.65546         0.271033      0.223063     -0.002228
      0.72584     -3.49349      7.68984         0.003710      0.000346     -0.020899
      0.84593      5.57046      6.65843         0.003009     -0.002204     -0.004229
      0.77317      1.10255      3.07212        -0.002064      0.015037     -0.043260
      0.88018     -1.86738      9.83241        -0.002305     -0.000852      0.000222
      0.87927      1.42759      6.69510        -0.004094      0.012860      0.034982
      1.47854     -4.91988      9.80404         0.005483      0.005208     -0.002089
      1.92768     -1.14867      7.53164        -0.000463     -0.009715     -0.004992
      1.95372     -0.49679      4.85221         0.079924      0.269224      0.020061
     -2.09021      1.05717     12.22425         0.002133      0.008542     -0.014204
     -5.85298     -1.32804      7.24038         0.001136      0.003610      0.000452
     -1.75037      5.95448      7.16968        -0.007273     -0.008700      0.010361
      3.38587      1.20348      3.37705         0.014974      0.030750     -0.075724
      3.69625      0.89723      6.61430         0.009868      0.007249      0.034404
      4.54304      3.39163      6.99054         0.003671      0.003751      0.000382
     -4.60351     -1.84020      8.14813        -0.001003     -0.005183      0.001278
     -1.87250     -0.25000      8.20118         0.005811     -0.004556     -0.002277
     -1.86751     -0.30585     11.36290         0.002125     -0.008279      0.004795
     -0.66417      5.03140      6.38599        -0.008809      0.008958      0.011930
     -0.60590      1.96144      6.47242         0.018509     -0.007389     -0.005269
     -0.56649      1.96794      3.34184         0.019678     -0.010666     -0.002564
      0.73119     -1.93530      8.22387         0.008204      0.010120      0.001671
      0.75651     -1.94230     11.43892         0.002303     -0.000989      0.001201
      0.88165     -4.99737      8.30391        -0.011879     -0.010407      0.005849
      2.09073      0.23451      3.40016         0.000403      0.005786      0.108800
      4.92817      1.87797      6.46523        -0.006791     -0.006892      0.003263
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31293750 eV

  ML energy  without entropy=     -319.31293750  ML energy(sigma->0) =     -319.31293750

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.09125096 E(eV): -.31931294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       50  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.75992   -14.44256   -13.62695     0.69414    -1.18041    -0.36767
  in kB     -29.39184   -28.75988   -27.13573     1.38226    -2.35058    -0.73215
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -29.392     -28.759     -27.136       1.382      -2.351      -0.732
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22800      6.50268        -0.000664     -0.014147     -0.105183
      0.32833     -4.12655      4.77795         0.048943      0.366552      0.048859
      1.18622     -2.43275      4.80104        -0.394577     -0.887715     -0.018466
      0.25772     -1.98002      5.15661         0.001921      0.001871     -0.006652
      1.42984     -2.44751      3.73836        -0.010578     -0.021045      0.004464
      1.94730     -2.68544      5.53795        -0.027906     -0.026508     -0.000004
     -5.02588     -1.76417      9.71719         0.002337      0.006409     -0.000003
     -4.20426     -3.37828      7.78875        -0.001332      0.003329     -0.002620
     -3.33797     -0.86455      7.87252        -0.005210      0.013122      0.006639
     -1.75652      0.13251      9.79165        -0.002886      0.008696     -0.000233
     -1.74379      1.34531      2.42598         0.001041      0.004834      0.001037
     -1.71823      1.12297      7.34638        -0.012946      0.011568      0.011458
     -1.04268      1.89669      4.89506        -0.003603      0.000394     -0.000142
     -0.78785      3.52093      6.96751        -0.010397     -0.002532      0.001625
     -0.73950     -1.33887      7.78485        -0.002973     -0.006262     -0.004260
     -0.52630     -1.04439     11.90048         0.002650      0.001525      0.000288
     -4.45116      1.94813      9.65546         0.277325      0.228317     -0.002288
      0.72585     -3.49349      7.68981         0.003782      0.000343     -0.021327
      0.84593      5.57046      6.65843         0.003052     -0.002227     -0.004297
      0.77317      1.10257      3.07207        -0.002085      0.015344     -0.044097
      0.88018     -1.86739      9.83241        -0.002358     -0.000870      0.000227
      0.87926      1.42761      6.69514        -0.004187      0.013100      0.035668
      1.47854     -4.91987      9.80404         0.005579      0.005310     -0.002132
      1.92768     -1.14869      7.53163        -0.000491     -0.009934     -0.005150
      1.95383     -0.49644      4.85224         0.081437      0.274635      0.020543
     -2.09021      1.05718     12.22423         0.002188      0.008724     -0.014485
     -5.85298     -1.32804      7.24038         0.001159      0.003682      0.000473
     -1.75038      5.95447      7.16969        -0.007434     -0.008930      0.010645
      3.38589      1.20352      3.37695         0.015257      0.031364     -0.077275
      3.69627      0.89724      6.61435         0.010085      0.007390      0.035103
      4.54305      3.39164      6.99054         0.003744      0.003822      0.000395
     -4.60351     -1.84020      8.14813        -0.001021     -0.005309      0.001300
     -1.87249     -0.25000      8.20118         0.005931     -0.004672     -0.002329
     -1.86751     -0.30586     11.36291         0.002177     -0.008459      0.004905
     -0.66418      5.03141      6.38599        -0.008995      0.009113      0.012177
     -0.60588      1.96144      6.47242         0.018878     -0.007554     -0.005399
     -0.56648      1.96793      3.34184         0.020074     -0.010881     -0.002624
      0.73120     -1.93529      8.22387         0.008380      0.010344      0.001692
      0.75651     -1.94230     11.43893         0.002351     -0.001018      0.001238
      0.88164     -4.99737      8.30392        -0.012134     -0.010637      0.005998
      2.09073      0.23451      3.40024         0.000395      0.005942      0.110892
      4.92816      1.87797      6.46524        -0.006908     -0.007028      0.003340
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31503742 eV

  ML energy  without entropy=     -319.31503742  ML energy(sigma->0) =     -319.31503742

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.09311537 E(eV): -.31931504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       51  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.76819   -14.45188   -13.63111     0.68455    -1.18317    -0.36846
  in kB     -29.40833   -28.77844   -27.14402     1.36316    -2.35608    -0.73372
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -29.408     -28.778     -27.144       1.363      -2.356      -0.734
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22799      6.50260        -0.000635     -0.014311     -0.107043
      0.32841     -4.12594      4.77803         0.050007      0.375006      0.049870
      1.18556     -2.43422      4.80101        -0.403113     -0.906716     -0.018970
      0.25773     -1.98001      5.15657         0.002199      0.001834     -0.006853
      1.42977     -2.44765      3.73839        -0.010915     -0.021576      0.004721
      1.94712     -2.68561      5.53795        -0.028610     -0.027103     -0.000221
     -5.02587     -1.76416      9.71719         0.002399      0.006557      0.000002
     -4.20427     -3.37828      7.78875        -0.001355      0.003389     -0.002677
     -3.33798     -0.86453      7.87253        -0.005317      0.013377      0.006765
     -1.75652      0.13252      9.79165        -0.002917      0.008830     -0.000235
     -1.74379      1.34532      2.42598         0.001073      0.004920      0.001055
     -1.71824      1.12298      7.34640        -0.013199      0.011794      0.011684
     -1.04268      1.89669      4.89506        -0.003685      0.000400     -0.000152
     -0.78787      3.52093      6.96751        -0.010607     -0.002599      0.001660
     -0.73950     -1.33888      7.78484        -0.003027     -0.006397     -0.004358
     -0.52630     -1.04439     11.90048         0.002703      0.001549      0.000297
     -4.45082      1.94841      9.65546         0.283581      0.233546     -0.002344
      0.72585     -3.49349      7.68978         0.003852      0.000340     -0.021752
      0.84593      5.57046      6.65842         0.003095     -0.002249     -0.004365
      0.77317      1.10259      3.07201        -0.002105      0.015648     -0.044924
      0.88017     -1.86739      9.83241        -0.002411     -0.000888      0.000231
      0.87926      1.42762      6.69519        -0.004279      0.013337      0.036346
      1.47855     -4.91986      9.80403         0.005673      0.005411     -0.002175
      1.92768     -1.14870      7.53163        -0.000519     -0.010152     -0.005310
      1.95393     -0.49610      4.85226         0.082929      0.279980      0.021023
     -2.09020      1.05719     12.22422         0.002242      0.008905     -0.014763
     -5.85298     -1.32804      7.24038         0.001181      0.003752      0.000494
     -1.75038      5.95446      7.16971        -0.007594     -0.009160      0.010927
      3.38591      1.20356      3.37686         0.015537      0.031970     -0.078809
      3.69628      0.89725      6.61439         0.010300      0.007530      0.035794
      4.54305      3.39164      6.99054         0.003817      0.003892      0.000409
     -4.60351     -1.84021      8.14813        -0.001040     -0.005434      0.001322
     -1.87249     -0.25000      8.20118         0.006049     -0.004788     -0.002381
     -1.86750     -0.30586     11.36291         0.002229     -0.008638      0.005014
     -0.66418      5.03141      6.38600        -0.009178      0.009265      0.012422
     -0.60587      1.96143      6.47242         0.019242     -0.007717     -0.005528
     -0.56646      1.96793      3.34184         0.020465     -0.011093     -0.002683
      0.73121     -1.93529      8.22387         0.008554      0.010564      0.001713
      0.75652     -1.94230     11.43893         0.002399     -0.001047      0.001275
      0.88163     -4.99738      8.30392        -0.012385     -0.010865      0.006146
      2.09073      0.23451      3.40032         0.000388      0.006099      0.112953
      4.92816      1.87796      6.46524        -0.007023     -0.007163      0.003417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31716682 eV

  ML energy  without entropy=     -319.31716682  ML energy(sigma->0) =     -319.31716682

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.09496560 E(eV): -.31931717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       52  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.77640   -14.46112   -13.63521     0.67503    -1.18589    -0.36923
  in kB     -29.42467   -28.79685   -27.15219     1.34421    -2.36151    -0.73526
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -29.425     -28.796     -27.152       1.344      -2.361      -0.735
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22798      6.50253        -0.000605     -0.014467     -0.108868
      0.32849     -4.12534      4.77811         0.051061      0.383384      0.050865
      1.18492     -2.43568      4.80098        -0.411555     -0.925494     -0.019466
      0.25775     -1.98000      5.15653         0.002481      0.001792     -0.007055
      1.42970     -2.44779      3.73842        -0.011251     -0.022105      0.004984
      1.94694     -2.68579      5.53795        -0.029312     -0.027692     -0.000442
     -5.02587     -1.76416      9.71719         0.002461      0.006704      0.000008
     -4.20427     -3.37828      7.78874        -0.001376      0.003449     -0.002733
     -3.33799     -0.86451      7.87253        -0.005422      0.013628      0.006889
     -1.75653      0.13253      9.79165        -0.002947      0.008960     -0.000237
     -1.74378      1.34533      2.42598         0.001105      0.005005      0.001072
     -1.71826      1.12300      7.34641        -0.013447      0.012016      0.011908
     -1.04269      1.89669      4.89506        -0.003766      0.000406     -0.000163
     -0.78788      3.52092      6.96751        -0.010814     -0.002665      0.001696
     -0.73950     -1.33889      7.78484        -0.003081     -0.006530     -0.004455
     -0.52630     -1.04438     11.90048         0.002755      0.001573      0.000307
     -4.45048      1.94870      9.65545         0.289775      0.238728     -0.002397
      0.72586     -3.49349      7.68976         0.003921      0.000337     -0.022172
      0.84594      5.57046      6.65842         0.003137     -0.002271     -0.004432
      0.77317      1.10261      3.07196        -0.002125      0.015946     -0.045738
      0.88017     -1.86739      9.83241        -0.002463     -0.000906      0.000234
      0.87925      1.42764      6.69523        -0.004370      0.013570      0.037014
      1.47856     -4.91986      9.80403         0.005766      0.005511     -0.002217
      1.92768     -1.14871      7.53162        -0.000547     -0.010369     -0.005470
      1.95403     -0.49576      4.85229         0.084396      0.285238      0.021498
     -2.09020      1.05720     12.22420         0.002296      0.009083     -0.015037
     -5.85298     -1.32803      7.24038         0.001203      0.003822      0.000515
     -1.75039      5.95445      7.16972        -0.007751     -0.009386      0.011208
      3.38593      1.20360      3.37676         0.015812      0.032567     -0.080321
      3.69629      0.89726      6.61443         0.010512      0.007668      0.036475
      4.54306      3.39165      6.99054         0.003888      0.003960      0.000422
     -4.60351     -1.84021      8.14813        -0.001059     -0.005558      0.001344
     -1.87249     -0.25001      8.20118         0.006167     -0.004902     -0.002432
     -1.86750     -0.30587     11.36291         0.002280     -0.008814      0.005121
     -0.66419      5.03142      6.38601        -0.009359      0.009416      0.012664
     -0.60586      1.96143      6.47241         0.019601     -0.007876     -0.005655
     -0.56645      1.96792      3.34183         0.020850     -0.011302     -0.002741
      0.73121     -1.93528      8.22387         0.008726      0.010781      0.001733
      0.75652     -1.94230     11.43893         0.002446     -0.001076      0.001311
      0.88162     -4.99739      8.30393        -0.012633     -0.011090      0.006293
      2.09073      0.23452      3.40040         0.000380      0.006257      0.114976
      4.92815      1.87796      6.46524        -0.007136     -0.007295      0.003493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31931604 eV

  ML energy  without entropy=     -319.31931604  ML energy(sigma->0) =     -319.31931604

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.09679440 E(eV): -.31931932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       53  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.78457   -14.47033   -13.63928     0.66555    -1.18859    -0.37000
  in kB     -29.44095   -28.81519   -27.16028     1.32533    -2.36687    -0.73678
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -29.441     -28.815     -27.160       1.326      -2.367      -0.737
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22797      6.50245        -0.000574     -0.014617     -0.110667
      0.32857     -4.12474      4.77819         0.052109      0.391722      0.051849
      1.18428     -2.43712      4.80095        -0.419942     -0.944134     -0.019957
      0.25776     -1.97999      5.15648         0.002769      0.001747     -0.007258
      1.42963     -2.44792      3.73845        -0.011588     -0.022633      0.005254
      1.94675     -2.68596      5.53795        -0.030017     -0.028277     -0.000666
     -5.02587     -1.76415      9.71719         0.002522      0.006850      0.000015
     -4.20427     -3.37827      7.78874        -0.001398      0.003508     -0.002788
     -3.33799     -0.86450      7.87254        -0.005527      0.013875      0.007011
     -1.75653      0.13254      9.79165        -0.002974      0.009087     -0.000240
     -1.74378      1.34533      2.42598         0.001137      0.005090      0.001089
     -1.71827      1.12301      7.34642        -0.013693      0.012236      0.012129
     -1.04269      1.89669      4.89506        -0.003846      0.000411     -0.000173
     -0.78789      3.52092      6.96752        -0.011020     -0.002731      0.001730
     -0.73951     -1.33890      7.78483        -0.003134     -0.006663     -0.004553
     -0.52629     -1.04438     11.90048         0.002807      0.001596      0.000316
     -4.45014      1.94897      9.65545         0.295937      0.243887     -0.002447
      0.72586     -3.49349      7.68973         0.003990      0.000332     -0.022588
      0.84594      5.57045      6.65841         0.003178     -0.002293     -0.004499
      0.77316      1.10263      3.07190        -0.002143      0.016241     -0.046544
      0.88017     -1.86739      9.83241        -0.002515     -0.000923      0.000238
      0.87925      1.42765      6.69527        -0.004459      0.013801      0.037674
      1.47856     -4.91985      9.80403         0.005858      0.005610     -0.002258
      1.92768     -1.14872      7.53161        -0.000576     -0.010585     -0.005631
      1.95413     -0.49543      4.85231         0.085844      0.290435      0.021970
     -2.09020      1.05721     12.22418         0.002348      0.009259     -0.015309
     -5.85297     -1.32803      7.24038         0.001225      0.003891      0.000536
     -1.75040      5.95444      7.16973        -0.007907     -0.009612      0.011488
      3.38595      1.20363      3.37667         0.016084      0.033158     -0.081817
      3.69630      0.89727      6.61448         0.010722      0.007804      0.037149
      4.54306      3.39165      6.99055         0.003959      0.004028      0.000435
     -4.60352     -1.84021      8.14813        -0.001078     -0.005681      0.001367
     -1.87248     -0.25001      8.20118         0.006283     -0.005016     -0.002482
     -1.86750     -0.30588     11.36292         0.002330     -0.008988      0.005227
     -0.66420      5.03143      6.38602        -0.009537      0.009564      0.012903
     -0.60585      1.96142      6.47241         0.019957     -0.008033     -0.005781
     -0.56643      1.96791      3.34183         0.021230     -0.011508     -0.002798
      0.73122     -1.93527      8.22387         0.008895      0.010995      0.001752
      0.75652     -1.94230     11.43893         0.002492     -0.001104      0.001346
      0.88161     -4.99740      8.30393        -0.012877     -0.011315      0.006441
      2.09073      0.23452      3.40048         0.000373      0.006417      0.116970
      4.92815      1.87796      6.46524        -0.007247     -0.007426      0.003568
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32149378 eV

  ML energy  without entropy=     -319.32149378  ML energy(sigma->0) =     -319.32149378

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.09861022 E(eV): -.31932149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       54  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.79269   -14.47948   -13.64329     0.65614    -1.19125    -0.37075
  in kB     -29.45710   -28.83341   -27.16827     1.30658    -2.37217    -0.73829
  external pressure =      -28.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.49 kB
  Total+kin.   -29.457     -28.833     -27.168       1.307      -2.372      -0.738
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22796      6.50238        -0.000542     -0.014761     -0.112435
      0.32865     -4.12415      4.77827         0.053148      0.399995      0.052817
      1.18364     -2.43854      4.80092        -0.428247     -0.962579     -0.020441
      0.25778     -1.97998      5.15644         0.003062      0.001698     -0.007462
      1.42956     -2.44806      3.73848        -0.011925     -0.023160      0.005529
      1.94657     -2.68613      5.53794        -0.030721     -0.028858     -0.000893
     -5.02587     -1.76414      9.71719         0.002582      0.006996      0.000021
     -4.20427     -3.37827      7.78874        -0.001418      0.003566     -0.002843
     -3.33800     -0.86448      7.87255        -0.005629      0.014118      0.007131
     -1.75653      0.13255      9.79164        -0.002999      0.009210     -0.000242
     -1.74378      1.34534      2.42598         0.001168      0.005173      0.001105
     -1.71829      1.12302      7.34644        -0.013935      0.012452      0.012346
     -1.04270      1.89669      4.89506        -0.003924      0.000416     -0.000184
     -0.78791      3.52092      6.96752        -0.011223     -0.002796      0.001765
     -0.73951     -1.33890      7.78483        -0.003186     -0.006796     -0.004650
     -0.52629     -1.04438     11.90048         0.002859      0.001619      0.000325
     -4.44980      1.94925      9.65545         0.302045      0.249007     -0.002494
      0.72587     -3.49349      7.68970         0.004057      0.000327     -0.022999
      0.84595      5.57045      6.65841         0.003218     -0.002313     -0.004565
      0.77316      1.10265      3.07185        -0.002161      0.016532     -0.047338
      0.88016     -1.86739      9.83241        -0.002566     -0.000941      0.000241
      0.87924      1.42767      6.69532        -0.004547      0.014028      0.038325
      1.47857     -4.91984      9.80403         0.005948      0.005707     -0.002299
      1.92768     -1.14873      7.53161        -0.000605     -0.010799     -0.005792
      1.95422     -0.49510      4.85234         0.087269      0.295552      0.022438
     -2.09019      1.05722     12.22416         0.002400      0.009433     -0.015576
     -5.85297     -1.32802      7.24038         0.001247      0.003960      0.000556
     -1.75041      5.95443      7.16975        -0.008060     -0.009836      0.011766
      3.38596      1.20367      3.37658         0.016352      0.033739     -0.083294
      3.69632      0.89728      6.61452         0.010929      0.007939      0.037814
      4.54307      3.39166      6.99055         0.004029      0.004095      0.000448
     -4.60352     -1.84022      8.14813        -0.001096     -0.005802      0.001389
     -1.87248     -0.25001      8.20118         0.006399     -0.005130     -0.002532
     -1.86750     -0.30588     11.36292         0.002381     -0.009161      0.005331
     -0.66420      5.03143      6.38603        -0.009713      0.009709      0.013138
     -0.60583      1.96142      6.47241         0.020307     -0.008188     -0.005905
     -0.56642      1.96790      3.34183         0.021605     -0.011711     -0.002855
      0.73122     -1.93526      8.22388         0.009063      0.011206      0.001770
      0.75652     -1.94230     11.43893         0.002538     -0.001132      0.001381
      0.88160     -4.99740      8.30393        -0.013117     -0.011537      0.006588
      2.09073      0.23453      3.40055         0.000367      0.006578      0.118929
      4.92814      1.87795      6.46525        -0.007356     -0.007556      0.003643
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32369215 eV

  ML energy  without entropy=     -319.32369215  ML energy(sigma->0) =     -319.32369215

      MLFF:  cpu time      0.0101: real time      0.0134
     LOOP+:  cpu time      0.0101: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.10040744 E(eV): -.31932369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       55  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.80077   -14.48860   -13.64726     0.64676    -1.19388    -0.37150
  in kB     -29.47319   -28.85156   -27.17619     1.28790    -2.37741    -0.73977
  external pressure =      -28.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.50 kB
  Total+kin.   -29.473     -28.851     -27.176       1.288      -2.377      -0.740
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22795      6.50230        -0.000508     -0.014899     -0.114178
      0.32872     -4.12356      4.77835         0.054182      0.408230      0.053773
      1.18301     -2.43996      4.80089        -0.436501     -0.980893     -0.020920
      0.25779     -1.97997      5.15639         0.003360      0.001646     -0.007668
      1.42949     -2.44820      3.73851        -0.012262     -0.023688      0.005810
      1.94639     -2.68630      5.53794        -0.031428     -0.029436     -0.001123
     -5.02586     -1.76413      9.71719         0.002641      0.007141      0.000028
     -4.20427     -3.37826      7.78873        -0.001438      0.003623     -0.002898
     -3.33800     -0.86447      7.87256        -0.005731      0.014358      0.007250
     -1.75654      0.13256      9.79164        -0.003023      0.009331     -0.000244
     -1.74378      1.34534      2.42598         0.001199      0.005255      0.001122
     -1.71830      1.12304      7.34645        -0.014174      0.012667      0.012562
     -1.04270      1.89669      4.89506        -0.004002      0.000421     -0.000194
     -0.78792      3.52092      6.96752        -0.011426     -0.002860      0.001799
     -0.73951     -1.33891      7.78482        -0.003237     -0.006927     -0.004747
     -0.52629     -1.04438     11.90048         0.002910      0.001642      0.000335
     -4.44947      1.94953      9.65545         0.308122      0.254105     -0.002537
      0.72587     -3.49349      7.68968         0.004124      0.000321     -0.023407
      0.84595      5.57045      6.65840         0.003258     -0.002334     -0.004630
      0.77316      1.10266      3.07180        -0.002178      0.016819     -0.048124
      0.88016     -1.86739      9.83241        -0.002617     -0.000958      0.000244
      0.87924      1.42768      6.69536        -0.004634      0.014253      0.038969
      1.47858     -4.91984      9.80402         0.006037      0.005803     -0.002339
      1.92768     -1.14875      7.53160        -0.000633     -0.011013     -0.005955
      1.95432     -0.49477      4.85236         0.088677      0.300612      0.022903
     -2.09019      1.05723     12.22415         0.002452      0.009605     -0.015841
     -5.85297     -1.32802      7.24038         0.001269      0.004028      0.000576
     -1.75042      5.95442      7.16976        -0.008212     -0.010058      0.012044
      3.38598      1.20371      3.37648         0.016617      0.034315     -0.084756
      3.69633      0.89729      6.61456         0.011134      0.008072      0.038471
      4.54307      3.39166      6.99055         0.004099      0.004161      0.000461
     -4.60352     -1.84022      8.14813        -0.001115     -0.005923      0.001411
     -1.87247     -0.25002      8.20117         0.006513     -0.005242     -0.002581
     -1.86750     -0.30589     11.36292         0.002430     -0.009332      0.005435
     -0.66421      5.03144      6.38604        -0.009888      0.009853      0.013372
     -0.60582      1.96141      6.47240         0.020655     -0.008340     -0.006027
     -0.56641      1.96790      3.34183         0.021975     -0.011911     -0.002912
      0.73123     -1.93526      8.22388         0.009228      0.011414      0.001788
      0.75652     -1.94231     11.43893         0.002583     -0.001160      0.001415
      0.88160     -4.99741      8.30394        -0.013354     -0.011757      0.006734
      2.09073      0.23453      3.40063         0.000361      0.006740      0.120860
      4.92814      1.87795      6.46525        -0.007465     -0.007683      0.003717
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32591808 eV

  ML energy  without entropy=     -319.32591808  ML energy(sigma->0) =     -319.32591808

      MLFF:  cpu time      0.0102: real time      0.0132
     LOOP+:  cpu time      0.0102: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.10219263 E(eV): -.31932592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       56  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.80880   -14.49766   -13.65119     0.63744    -1.19648    -0.37223
  in kB     -29.48918   -28.86961   -27.18401     1.26934    -2.38259    -0.74124
  external pressure =      -28.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.51 kB
  Total+kin.   -29.489     -28.869     -27.184       1.270      -2.383      -0.741
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22794      6.50223        -0.000473     -0.015030     -0.115892
      0.32880     -4.12298      4.77843         0.055208      0.416409      0.054717
      1.18239     -2.44136      4.80086        -0.444682     -0.999033     -0.021393
      0.25781     -1.97996      5.15635         0.003663      0.001590     -0.007874
      1.42942     -2.44833      3.73855        -0.012599     -0.024214      0.006097
      1.94621     -2.68647      5.53793        -0.032134     -0.030010     -0.001356
     -5.02586     -1.76412      9.71719         0.002701      0.007285      0.000035
     -4.20427     -3.37826      7.78873        -0.001458      0.003680     -0.002952
     -3.33801     -0.86445      7.87257        -0.005831      0.014595      0.007366
     -1.75654      0.13257      9.79164        -0.003044      0.009449     -0.000246
     -1.74378      1.34535      2.42598         0.001230      0.005336      0.001138
     -1.71832      1.12305      7.34646        -0.014410      0.012878      0.012774
     -1.04271      1.89669      4.89506        -0.004079      0.000425     -0.000204
     -0.78793      3.52091      6.96752        -0.011626     -0.002924      0.001833
     -0.73952     -1.33892      7.78482        -0.003288     -0.007058     -0.004843
     -0.52628     -1.04438     11.90048         0.002960      0.001664      0.000344
     -4.44914      1.94980      9.65544         0.314153      0.259169     -0.002578
      0.72587     -3.49349      7.68965         0.004190      0.000315     -0.023810
      0.84595      5.57045      6.65840         0.003297     -0.002353     -0.004694
      0.77316      1.10268      3.07175        -0.002194      0.017102     -0.048899
      0.88016     -1.86739      9.83241        -0.002668     -0.000975      0.000246
      0.87923      1.42770      6.69540        -0.004720      0.014475      0.039605
      1.47858     -4.91983      9.80402         0.006125      0.005898     -0.002379
      1.92767     -1.14876      7.53159        -0.000662     -0.011226     -0.006118
      1.95442     -0.49445      4.85239         0.090063      0.305599      0.023365
     -2.09019      1.05724     12.22413         0.002503      0.009775     -0.016102
     -5.85297     -1.32801      7.24038         0.001290      0.004095      0.000596
     -1.75043      5.95441      7.16977        -0.008362     -0.010279      0.012320
      3.38600      1.20375      3.37639         0.016878      0.034883     -0.086200
      3.69634      0.89729      6.61460         0.011337      0.008204      0.039121
      4.54308      3.39166      6.99055         0.004167      0.004226      0.000473
     -4.60352     -1.84022      8.14814        -0.001134     -0.006042      0.001433
     -1.87247     -0.25002      8.20117         0.006627     -0.005354     -0.002630
     -1.86750     -0.30589     11.36293         0.002480     -0.009501      0.005537
     -0.66422      5.03144      6.38605        -0.010060      0.009995      0.013602
     -0.60581      1.96141      6.47240         0.020998     -0.008490     -0.006148
     -0.56639      1.96789      3.34183         0.022341     -0.012109     -0.002968
      0.73123     -1.93525      8.22388         0.009392      0.011620      0.001805
      0.75652     -1.94231     11.43893         0.002627     -0.001187      0.001449
      0.88159     -4.99742      8.30394        -0.013588     -0.011976      0.006880
      2.09073      0.23454      3.40070         0.000355      0.006904      0.122759
      4.92813      1.87794      6.46525        -0.007571     -0.007810      0.003791
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32816528 eV

  ML energy  without entropy=     -319.32816528  ML energy(sigma->0) =     -319.32816528

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.10396156 E(eV): -.31932817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       57  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.81679   -14.50669   -13.65509     0.62815    -1.19906    -0.37296
  in kB     -29.50510   -28.88759   -27.19176     1.25085    -2.38772    -0.74269
  external pressure =      -28.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.53 kB
  Total+kin.   -29.505     -28.887     -27.192       1.251      -2.388      -0.743
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22793      6.50216        -0.000437     -0.015156     -0.117583
      0.32888     -4.12240      4.77850         0.056229      0.424552      0.055649
      1.18177     -2.44276      4.80083        -0.452814     -1.017049     -0.021861
      0.25783     -1.97995      5.15631         0.003971      0.001530     -0.008082
      1.42935     -2.44847      3.73858        -0.012937     -0.024740      0.006389
      1.94603     -2.68664      5.53793        -0.032842     -0.030581     -0.001593
     -5.02586     -1.76412      9.71719         0.002759      0.007428      0.000042
     -4.20428     -3.37826      7.78873        -0.001478      0.003736     -0.003006
     -3.33802     -0.86444      7.87257        -0.005930      0.014828      0.007481
     -1.75654      0.13258      9.79164        -0.003064      0.009565     -0.000248
     -1.74378      1.34536      2.42599         0.001261      0.005416      0.001154
     -1.71833      1.12306      7.34648        -0.014644      0.013088      0.012985
     -1.04271      1.89669      4.89506        -0.004155      0.000429     -0.000214
     -0.78794      3.52091      6.96752        -0.011825     -0.002987      0.001867
     -0.73952     -1.33893      7.78481        -0.003339     -0.007189     -0.004940
     -0.52628     -1.04437     11.90048         0.003010      0.001686      0.000354
     -4.44881      1.95007      9.65544         0.320155      0.264212     -0.002615
      0.72588     -3.49349      7.68963         0.004255      0.000308     -0.024211
      0.84596      5.57044      6.65839         0.003336     -0.002373     -0.004758
      0.77315      1.10270      3.07170        -0.002210      0.017382     -0.049667
      0.88016     -1.86739      9.83241        -0.002718     -0.000991      0.000248
      0.87923      1.42772      6.69544        -0.004805      0.014694      0.040235
      1.47859     -4.91982      9.80402         0.006212      0.005992     -0.002418
      1.92767     -1.14877      7.53159        -0.000692     -0.011438     -0.006283
      1.95451     -0.49413      4.85241         0.091432      0.310531      0.023825
     -2.09019      1.05726     12.22411         0.002553      0.009944     -0.016362
     -5.85297     -1.32801      7.24038         0.001311      0.004161      0.000616
     -1.75044      5.95440      7.16978        -0.008511     -0.010499      0.012596
      3.38602      1.20378      3.37630         0.017136      0.035445     -0.087630
      3.69635      0.89730      6.61464         0.011538      0.008334      0.039764
      4.54308      3.39167      6.99055         0.004235      0.004291      0.000486
     -4.60352     -1.84023      8.14814        -0.001153     -0.006160      0.001455
     -1.87247     -0.25002      8.20117         0.006739     -0.005466     -0.002678
     -1.86750     -0.30590     11.36293         0.002529     -0.009668      0.005638
     -0.66422      5.03145      6.38605        -0.010230      0.010135      0.013831
     -0.60579      1.96140      6.47239         0.021337     -0.008638     -0.006268
     -0.56638      1.96788      3.34183         0.022703     -0.012304     -0.003023
      0.73124     -1.93524      8.22388         0.009553      0.011823      0.001821
      0.75653     -1.94231     11.43893         0.002672     -0.001214      0.001482
      0.88158     -4.99743      8.30395        -0.013819     -0.012193      0.007026
      2.09073      0.23454      3.40077         0.000350      0.007070      0.124633
      4.92813      1.87794      6.46525        -0.007676     -0.007935      0.003864
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33043915 eV

  ML energy  without entropy=     -319.33043915  ML energy(sigma->0) =     -319.33043915

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.10571924 E(eV): -.31933044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       58  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.82474   -14.51568   -13.65894     0.61891    -1.20160    -0.37368
  in kB     -29.52094   -28.90548   -27.19943     1.23246    -2.39279    -0.74412
  external pressure =      -28.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.54 kB
  Total+kin.   -29.521     -28.905     -27.199       1.233      -2.393      -0.744
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22792      6.50209        -0.000400     -0.015275     -0.119247
      0.32896     -4.12182      4.77858         0.057243      0.432645      0.056569
      1.18115     -2.44414      4.80080        -0.460880     -1.034908     -0.022324
      0.25785     -1.97994      5.15626         0.004283      0.001467     -0.008291
      1.42928     -2.44860      3.73861        -0.013274     -0.025265      0.006687
      1.94585     -2.68680      5.53792        -0.033550     -0.031148     -0.001832
     -5.02585     -1.76411      9.71719         0.002817      0.007571      0.000050
     -4.20428     -3.37825      7.78872        -0.001497      0.003791     -0.003059
     -3.33802     -0.86442      7.87258        -0.006027      0.015058      0.007594
     -1.75655      0.13259      9.79164        -0.003082      0.009677     -0.000249
     -1.74378      1.34536      2.42599         0.001292      0.005495      0.001170
     -1.71835      1.12308      7.34649        -0.014874      0.013295      0.013193
     -1.04271      1.89669      4.89506        -0.004229      0.000433     -0.000224
     -0.78795      3.52091      6.96752        -0.012023     -0.003049      0.001901
     -0.73952     -1.33893      7.78481        -0.003388     -0.007319     -0.005036
     -0.52628     -1.04437     11.90048         0.003060      0.001708      0.000363
     -4.44848      1.95034      9.65544         0.326116      0.269225     -0.002650
      0.72588     -3.49349      7.68960         0.004320      0.000301     -0.024608
      0.84596      5.57044      6.65839         0.003373     -0.002392     -0.004821
      0.77315      1.10272      3.07165        -0.002224      0.017659     -0.050425
      0.88015     -1.86739      9.83241        -0.002767     -0.001008      0.000250
      0.87922      1.42773      6.69548        -0.004889      0.014910      0.040856
      1.47860     -4.91982      9.80402         0.006298      0.006085     -0.002457
      1.92767     -1.14878      7.53158        -0.000721     -0.011649     -0.006448
      1.95460     -0.49381      4.85244         0.092782      0.315397      0.024282
     -2.09018      1.05727     12.22409         0.002603      0.010111     -0.016618
     -5.85297     -1.32800      7.24038         0.001332      0.004227      0.000635
     -1.75045      5.95439      7.16980        -0.008658     -0.010717      0.012871
      3.38604      1.20382      3.37621         0.017391      0.036000     -0.089045
      3.69636      0.89731      6.61468         0.011736      0.008463      0.040400
      4.54308      3.39167      6.99055         0.004302      0.004354      0.000498
     -4.60352     -1.84023      8.14814        -0.001173     -0.006278      0.001477
     -1.87246     -0.25003      8.20117         0.006851     -0.005576     -0.002726
     -1.86749     -0.30590     11.36293         0.002578     -0.009834      0.005738
     -0.66423      5.03146      6.38606        -0.010399      0.010274      0.014057
     -0.60578      1.96140      6.47239         0.021673     -0.008784     -0.006386
     -0.56637      1.96787      3.34182         0.023060     -0.012497     -0.003078
      0.73125     -1.93524      8.22388         0.009713      0.012023      0.001836
      0.75653     -1.94231     11.43893         0.002715     -0.001241      0.001515
      0.88157     -4.99743      8.30395        -0.014047     -0.012409      0.007172
      2.09073      0.23454      3.40085         0.000345      0.007237      0.126476
      4.92812      1.87793      6.46526        -0.007779     -0.008058      0.003937
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33273475 eV

  ML energy  without entropy=     -319.33273475  ML energy(sigma->0) =     -319.33273475

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.10746256 E(eV): -.31933273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       59  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.83267   -14.52463   -13.66275     0.60971    -1.20413    -0.37439
  in kB     -29.53672   -28.92332   -27.20703     1.21413    -2.39781    -0.74554
  external pressure =      -28.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.56 kB
  Total+kin.   -29.537     -28.923     -27.207       1.214      -2.398      -0.746
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22791      6.50201        -0.000362     -0.015390     -0.120889
      0.32903     -4.12125      4.77865         0.058251      0.440705      0.057479
      1.18054     -2.44551      4.80077        -0.468900     -1.052649     -0.022783
      0.25788     -1.97993      5.15622         0.004600      0.001400     -0.008502
      1.42921     -2.44874      3.73865        -0.013612     -0.025791      0.006990
      1.94568     -2.68697      5.53791        -0.034261     -0.031713     -0.002075
     -5.02585     -1.76410      9.71719         0.002875      0.007713      0.000057
     -4.20428     -3.37825      7.78872        -0.001515      0.003846     -0.003112
     -3.33803     -0.86441      7.87259        -0.006124      0.015286      0.007706
     -1.75655      0.13260      9.79164        -0.003098      0.009788     -0.000251
     -1.74378      1.34537      2.42599         0.001323      0.005574      0.001185
     -1.71836      1.12309      7.34650        -0.015102      0.013500      0.013399
     -1.04272      1.89669      4.89506        -0.004303      0.000437     -0.000234
     -0.78797      3.52090      6.96753        -0.012219     -0.003111      0.001934
     -0.73953     -1.33894      7.78480        -0.003437     -0.007448     -0.005132
     -0.52627     -1.04437     11.90048         0.003109      0.001730      0.000373
     -4.44816      1.95061      9.65543         0.332049      0.274219     -0.002682
      0.72589     -3.49349      7.68958         0.004383      0.000293     -0.025002
      0.84596      5.57044      6.65838         0.003411     -0.002410     -0.004884
      0.77315      1.10274      3.07159        -0.002238      0.017933     -0.051175
      0.88015     -1.86740      9.83241        -0.002817     -0.001024      0.000251
      0.87922      1.42775      6.69552        -0.004972      0.015125      0.041472
      1.47860     -4.91981      9.80401         0.006383      0.006176     -0.002495
      1.92767     -1.14879      7.53157        -0.000751     -0.011860     -0.006614
      1.95470     -0.49350      4.85246         0.094115      0.320208      0.024736
     -2.09018      1.05728     12.22408         0.002652      0.010276     -0.016871
     -5.85297     -1.32800      7.24039         0.001353      0.004292      0.000654
     -1.75046      5.95438      7.16981        -0.008804     -0.010935      0.013145
      3.38605      1.20385      3.37612         0.017643      0.036549     -0.090446
      3.69637      0.89732      6.61472         0.011933      0.008591      0.041030
      4.54309      3.39168      6.99055         0.004369      0.004418      0.000511
     -4.60352     -1.84023      8.14814        -0.001192     -0.006394      0.001498
     -1.87246     -0.25003      8.20117         0.006962     -0.005686     -0.002773
     -1.86749     -0.30591     11.36294         0.002626     -0.009998      0.005837
     -0.66423      5.03146      6.38607        -0.010565      0.010410      0.014281
     -0.60577      1.96139      6.47239         0.022006     -0.008927     -0.006503
     -0.56635      1.96787      3.34182         0.023413     -0.012688     -0.003133
      0.73125     -1.93523      8.22388         0.009872      0.012222      0.001851
      0.75653     -1.94231     11.43893         0.002758     -0.001268      0.001547
      0.88156     -4.99744      8.30395        -0.014273     -0.012623      0.007317
      2.09073      0.23455      3.40092         0.000341      0.007405      0.128295
      4.92812      1.87793      6.46526        -0.007882     -0.008181      0.004009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33505619 eV

  ML energy  without entropy=     -319.33505619  ML energy(sigma->0) =     -319.33505619

      MLFF:  cpu time      0.0097: real time      0.0193
     LOOP+:  cpu time      0.0097: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.10919531 E(eV): -.31933506E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       60  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.84055   -14.53355   -13.66653     0.60055    -1.20662    -0.37510
  in kB     -29.55241   -28.94107   -27.21456     1.19590    -2.40278    -0.74694
  external pressure =      -28.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.57 kB
  Total+kin.   -29.552     -28.941     -27.215       1.196      -2.403      -0.747
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22790      6.50194        -0.000322     -0.015498     -0.122507
      0.32911     -4.12068      4.77873         0.059254      0.448720      0.058377
      1.17993     -2.44688      4.80074        -0.476860     -1.070247     -0.023236
      0.25790     -1.97992      5.15618         0.004922      0.001330     -0.008713
      1.42914     -2.44887      3.73868        -0.013951     -0.026317      0.007299
      1.94550     -2.68713      5.53790        -0.034971     -0.032275     -0.002320
     -5.02585     -1.76409      9.71720         0.002932      0.007855      0.000065
     -4.20428     -3.37825      7.78872        -0.001533      0.003900     -0.003165
     -3.33803     -0.86439      7.87260        -0.006220      0.015510      0.007816
     -1.75655      0.13261      9.79164        -0.003112      0.009896     -0.000253
     -1.74377      1.34537      2.42599         0.001353      0.005651      0.001201
     -1.71838      1.12310      7.34652        -0.015328      0.013703      0.013602
     -1.04272      1.89669      4.89506        -0.004376      0.000440     -0.000244
     -0.78798      3.52090      6.96753        -0.012414     -0.003172      0.001967
     -0.73953     -1.33895      7.78480        -0.003486     -0.007577     -0.005228
     -0.52627     -1.04437     11.90048         0.003158      0.001752      0.000382
     -4.44784      1.95087      9.65543         0.337946      0.279186     -0.002712
      0.72589     -3.49349      7.68956         0.004447      0.000284     -0.025393
      0.84597      5.57044      6.65838         0.003447     -0.002428     -0.004946
      0.77315      1.10275      3.07155        -0.002252      0.018203     -0.051917
      0.88015     -1.86740      9.83241        -0.002866     -0.001040      0.000252
      0.87921      1.42776      6.69556        -0.005054      0.015336      0.042081
      1.47861     -4.91981      9.80401         0.006467      0.006267     -0.002533
      1.92767     -1.14880      7.53157        -0.000781     -0.012069     -0.006781
      1.95479     -0.49319      4.85249         0.095430      0.324959      0.025188
     -2.09018      1.05729     12.22406         0.002701      0.010440     -0.017122
     -5.85296     -1.32800      7.24039         0.001374      0.004357      0.000673
     -1.75046      5.95437      7.16982        -0.008948     -0.011151      0.013418
      3.38607      1.20389      3.37604         0.017892      0.037092     -0.091832
      3.69639      0.89733      6.61476         0.012128      0.008718      0.041653
      4.54309      3.39168      6.99055         0.004435      0.004480      0.000523
     -4.60352     -1.84024      8.14814        -0.001211     -0.006509      0.001520
     -1.87245     -0.25003      8.20117         0.007071     -0.005796     -0.002820
     -1.86749     -0.30592     11.36294         0.002674     -0.010160      0.005935
     -0.66424      5.03147      6.38608        -0.010731      0.010545      0.014502
     -0.60576      1.96139      6.47238         0.022334     -0.009069     -0.006618
     -0.56634      1.96786      3.34182         0.023763     -0.012876     -0.003187
      0.73126     -1.93522      8.22388         0.010028      0.012418      0.001865
      0.75653     -1.94231     11.43893         0.002801     -0.001294      0.001579
      0.88155     -4.99745      8.30396        -0.014495     -0.012836      0.007462
      2.09073      0.23455      3.40099         0.000337      0.007575      0.130087
      4.92811      1.87792      6.46526        -0.007982     -0.008301      0.004081
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33739968 eV

  ML energy  without entropy=     -319.33739968  ML energy(sigma->0) =     -319.33739968

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.11091527 E(eV): -.31933740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       61  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.84841   -14.54243   -13.67028     0.59143    -1.20910    -0.37579
  in kB     -29.56806   -28.95876   -27.22202     1.17773    -2.40771    -0.74833
  external pressure =      -28.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.58 kB
  Total+kin.   -29.568     -28.958     -27.222       1.178      -2.408      -0.748
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22790      6.50188        -0.000282     -0.015601     -0.124102
      0.32918     -4.12011      4.77880         0.060251      0.456703      0.059266
      1.17933     -2.44823      4.80071        -0.484775     -1.087731     -0.023685
      0.25792     -1.97992      5.15613         0.005248      0.001256     -0.008926
      1.42907     -2.44900      3.73872        -0.014289     -0.026843      0.007613
      1.94532     -2.68729      5.53789        -0.035684     -0.032835     -0.002568
     -5.02585     -1.76409      9.71720         0.002988      0.007996      0.000073
     -4.20428     -3.37824      7.78871        -0.001551      0.003954     -0.003218
     -3.33804     -0.86438      7.87260        -0.006314      0.015731      0.007924
     -1.75655      0.13262      9.79164        -0.003125      0.010001     -0.000255
     -1.74377      1.34538      2.42599         0.001383      0.005728      0.001216
     -1.71839      1.12312      7.34653        -0.015551      0.013904      0.013804
     -1.04273      1.89669      4.89506        -0.004448      0.000443     -0.000254
     -0.78799      3.52090      6.96753        -0.012608     -0.003233      0.002000
     -0.73953     -1.33896      7.78479        -0.003534     -0.007706     -0.005324
     -0.52627     -1.04437     11.90048         0.003206      0.001773      0.000391
     -4.44752      1.95114      9.65543         0.343816      0.284134     -0.002739
      0.72590     -3.49349      7.68953         0.004509      0.000275     -0.025782
      0.84597      5.57043      6.65837         0.003483     -0.002446     -0.005007
      0.77315      1.10277      3.07150        -0.002264      0.018470     -0.052652
      0.88014     -1.86740      9.83241        -0.002914     -0.001056      0.000253
      0.87921      1.42777      6.69560        -0.005135      0.015546      0.042684
      1.47861     -4.91980      9.80401         0.006549      0.006357     -0.002570
      1.92767     -1.14882      7.53156        -0.000811     -0.012278     -0.006949
      1.95488     -0.49288      4.85251         0.096729      0.329657      0.025638
     -2.09018      1.05730     12.22405         0.002749      0.010603     -0.017371
     -5.85296     -1.32799      7.24039         0.001394      0.004421      0.000692
     -1.75047      5.95435      7.16984        -0.009091     -0.011366      0.013691
      3.38609      1.20392      3.37595         0.018138      0.037629     -0.093206
      3.69640      0.89734      6.61480         0.012321      0.008843      0.042270
      4.54310      3.39169      6.99055         0.004500      0.004542      0.000535
     -4.60352     -1.84024      8.14814        -0.001230     -0.006624      0.001542
     -1.87245     -0.25004      8.20117         0.007180     -0.005904     -0.002867
     -1.86749     -0.30592     11.36294         0.002722     -0.010321      0.006032
     -0.66424      5.03147      6.38609        -0.010894      0.010678      0.014722
     -0.60575      1.96138      6.47238         0.022660     -0.009209     -0.006732
     -0.56633      1.96785      3.34182         0.024109     -0.013062     -0.003241
      0.73126     -1.93522      8.22388         0.010184      0.012611      0.001879
      0.75653     -1.94231     11.43894         0.002843     -0.001320      0.001610
      0.88155     -4.99745      8.30396        -0.014715     -0.013047      0.007606
      2.09073      0.23456      3.40106         0.000334      0.007747      0.131854
      4.92811      1.87792      6.46526        -0.008082     -0.008421      0.004152
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33976828 eV

  ML energy  without entropy=     -319.33976828  ML energy(sigma->0) =     -319.33976828

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.11262527 E(eV): -.31933977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       62  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.85623   -14.55128   -13.67399     0.58234    -1.21154    -0.37648
  in kB     -29.58363   -28.97638   -27.22941     1.15964    -2.41258    -0.74970
  external pressure =      -28.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.60 kB
  Total+kin.   -29.584     -28.976     -27.229       1.160      -2.413      -0.750
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22789      6.50181        -0.000240     -0.015699     -0.125675
      0.32926     -4.11955      4.77887         0.061243      0.464646      0.060143
      1.17873     -2.44957      4.80068        -0.492636     -1.105084     -0.024129
      0.25795     -1.97991      5.15609         0.005579      0.001178     -0.009140
      1.42900     -2.44913      3.73876        -0.014629     -0.027369      0.007931
      1.94515     -2.68746      5.53788        -0.036397     -0.033392     -0.002820
     -5.02584     -1.76408      9.71720         0.003044      0.008137      0.000081
     -4.20428     -3.37824      7.78871        -0.001569      0.004008     -0.003270
     -3.33805     -0.86436      7.87261        -0.006407      0.015950      0.008031
     -1.75656      0.13263      9.79164        -0.003136      0.010104     -0.000257
     -1.74377      1.34538      2.42599         0.001414      0.005804      0.001231
     -1.71841      1.12313      7.34654        -0.015771      0.014103      0.014003
     -1.04273      1.89669      4.89506        -0.004519      0.000445     -0.000263
     -0.78800      3.52089      6.96753        -0.012800     -0.003294      0.002033
     -0.73954     -1.33896      7.78479        -0.003581     -0.007834     -0.005420
     -0.52626     -1.04437     11.90048         0.003254      0.001794      0.000401
     -4.44720      1.95140      9.65543         0.349653      0.289059     -0.002763
      0.72590     -3.49349      7.68951         0.004571      0.000266     -0.026167
      0.84597      5.57043      6.65837         0.003519     -0.002463     -0.005068
      0.77314      1.10279      3.07145        -0.002276      0.018734     -0.053378
      0.88014     -1.86740      9.83241        -0.002962     -0.001072      0.000254
      0.87920      1.42779      6.69564        -0.005215      0.015753      0.043280
      1.47862     -4.91979      9.80401         0.006631      0.006446     -0.002606
      1.92767     -1.14883      7.53155        -0.000842     -0.012486     -0.007118
      1.95497     -0.49257      4.85253         0.098010      0.334299      0.026085
     -2.09017      1.05731     12.22403         0.002797      0.010764     -0.017617
     -5.85296     -1.32799      7.24039         0.001414      0.004485      0.000711
     -1.75048      5.95434      7.16985        -0.009232     -0.011580      0.013964
      3.38610      1.20396      3.37586         0.018381      0.038161     -0.094566
      3.69641      0.89734      6.61484         0.012512      0.008967      0.042881
      4.54310      3.39169      6.99055         0.004565      0.004603      0.000547
     -4.60352     -1.84025      8.14814        -0.001250     -0.006737      0.001564
     -1.87245     -0.25004      8.20116         0.007289     -0.006012     -0.002913
     -1.86749     -0.30593     11.36295         0.002769     -0.010481      0.006128
     -0.66425      5.03148      6.38609        -0.011056      0.010809      0.014939
     -0.60573      1.96138      6.47238         0.022982     -0.009347     -0.006845
     -0.56631      1.96785      3.34182         0.024451     -0.013246     -0.003295
      0.73127     -1.93521      8.22388         0.010337      0.012803      0.001891
      0.75653     -1.94231     11.43894         0.002885     -0.001345      0.001641
      0.88154     -4.99746      8.30397        -0.014933     -0.013258      0.007750
      2.09073      0.23456      3.40113         0.000331      0.007921      0.133596
      4.92811      1.87791      6.46526        -0.008180     -0.008539      0.004223
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.34215910 eV

  ML energy  without entropy=     -319.34215910  ML energy(sigma->0) =     -319.34215910

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.11432376 E(eV): -.31934216E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       63  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.86402   -14.56010   -13.67767     0.57329    -1.21397    -0.37716
  in kB     -29.59915   -28.99394   -27.23674     1.14162    -2.41742    -0.75105
  external pressure =      -28.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.61 kB
  Total+kin.   -29.599     -28.993     -27.237       1.142      -2.417      -0.751
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22788      6.50174        -0.000197     -0.015791     -0.127227
      0.32933     -4.11899      4.77895         0.062230      0.472557      0.061011
      1.17813     -2.45091      4.80066        -0.500453     -1.122327     -0.024569
      0.25797     -1.97990      5.15604         0.005915      0.001097     -0.009355
      1.42893     -2.44927      3.73880        -0.014968     -0.027896      0.008255
      1.94497     -2.68762      5.53786        -0.037113     -0.033947     -0.003074
     -5.02584     -1.76407      9.71720         0.003100      0.008277      0.000090
     -4.20428     -3.37823      7.78871        -0.001586      0.004060     -0.003322
     -3.33805     -0.86435      7.87262        -0.006500      0.016165      0.008137
     -1.75656      0.13264      9.79164        -0.003146      0.010205     -0.000259
     -1.74377      1.34539      2.42599         0.001444      0.005879      0.001246
     -1.71842      1.12314      7.34656        -0.015989      0.014301      0.014201
     -1.04273      1.89669      4.89506        -0.004590      0.000448     -0.000273
     -0.78801      3.52089      6.96753        -0.012991     -0.003353      0.002065
     -0.73954     -1.33897      7.78478        -0.003628     -0.007961     -0.005515
     -0.52626     -1.04436     11.90048         0.003302      0.001815      0.000410
     -4.44688      1.95166      9.65542         0.355465      0.293965     -0.002785
      0.72590     -3.49348      7.68948         0.004632      0.000256     -0.026551
      0.84598      5.57043      6.65836         0.003554     -0.002481     -0.005129
      0.77314      1.10280      3.07140        -0.002287      0.018996     -0.054098
      0.88014     -1.86740      9.83241        -0.003010     -0.001088      0.000254
      0.87920      1.42780      6.69568        -0.005295      0.015958      0.043871
      1.47863     -4.91979      9.80400         0.006712      0.006534     -0.002642
      1.92767     -1.14884      7.53155        -0.000872     -0.012694     -0.007288
      1.95506     -0.49227      4.85256         0.099276      0.338889      0.026530
     -2.09017      1.05731     12.22401         0.002844      0.010924     -0.017862
     -5.85296     -1.32798      7.24039         0.001435      0.004548      0.000729
     -1.75049      5.95433      7.16986        -0.009373     -0.011793      0.014236
      3.38612      1.20399      3.37578         0.018621      0.038687     -0.095914
      3.69642      0.89735      6.61488         0.012702      0.009090      0.043486
      4.54311      3.39169      6.99055         0.004629      0.004663      0.000559
     -4.60352     -1.84025      8.14814        -0.001269     -0.006850      0.001586
     -1.87244     -0.25004      8.20116         0.007396     -0.006120     -0.002958
     -1.86749     -0.30593     11.36295         0.002816     -0.010639      0.006223
     -0.66426      5.03148      6.38610        -0.011217      0.010939      0.015154
     -0.60572      1.96137      6.47237         0.023302     -0.009483     -0.006957
     -0.56630      1.96784      3.34182         0.024789     -0.013428     -0.003348
      0.73127     -1.93520      8.22389         0.010490      0.012993      0.001904
      0.75653     -1.94231     11.43894         0.002926     -0.001371      0.001672
      0.88153     -4.99747      8.30397        -0.015148     -0.013466      0.007894
      2.09073      0.23456      3.40120         0.000328      0.008096      0.135315
      4.92810      1.87791      6.46527        -0.008276     -0.008657      0.004294
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.34457439 eV

  ML energy  without entropy=     -319.34457439  ML energy(sigma->0) =     -319.34457439

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.11601287 E(eV): -.31934457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       64  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.87178   -14.56889   -13.68132     0.56428    -1.21638    -0.37783
  in kB     -29.61460   -29.01144   -27.24400     1.12367    -2.42221    -0.75239
  external pressure =      -28.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.62 kB
  Total+kin.   -29.614     -29.011     -27.244       1.124      -2.422      -0.752
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22787      6.50167        -0.000153     -0.015878     -0.128757
      0.32940     -4.11843      4.77902         0.063212      0.480432      0.061869
      1.17754     -2.45224      4.80063        -0.508220     -1.139448     -0.025005
      0.25800     -1.97990      5.15600         0.006254      0.001012     -0.009572
      1.42886     -2.44940      3.73883        -0.015308     -0.028422      0.008584
      1.94479     -2.68778      5.53785        -0.037829     -0.034499     -0.003331
     -5.02584     -1.76406      9.71720         0.003155      0.008416      0.000098
     -4.20429     -3.37823      7.78871        -0.001602      0.004113     -0.003373
     -3.33806     -0.86433      7.87263        -0.006591      0.016378      0.008241
     -1.75656      0.13265      9.79164        -0.003154      0.010304     -0.000261
     -1.74377      1.34539      2.42599         0.001474      0.005953      0.001261
     -1.71844      1.12316      7.34657        -0.016205      0.014496      0.014397
     -1.04274      1.89669      4.89506        -0.004659      0.000450     -0.000282
     -0.78802      3.52089      6.96754        -0.013181     -0.003413      0.002097
     -0.73954     -1.33898      7.78478        -0.003675     -0.008089     -0.005611
     -0.52626     -1.04436     11.90048         0.003350      0.001836      0.000420
     -4.44656      1.95192      9.65542         0.361247      0.298850     -0.002804
      0.72591     -3.49348      7.68946         0.004693      0.000245     -0.026931
      0.84598      5.57043      6.65836         0.003588     -0.002497     -0.005188
      0.77314      1.10282      3.07135        -0.002298      0.019254     -0.054810
      0.88014     -1.86740      9.83241        -0.003058     -0.001103      0.000255
      0.87919      1.42782      6.69572        -0.005373      0.016161      0.044456
      1.47863     -4.91978      9.80400         0.006792      0.006622     -0.002678
      1.92767     -1.14885      7.53154        -0.000903     -0.012901     -0.007459
      1.95515     -0.49196      4.85258         0.100526      0.343426      0.026973
     -2.09017      1.05732     12.22400         0.002891      0.011083     -0.018103
     -5.85296     -1.32798      7.24039         0.001455      0.004611      0.000747
     -1.75050      5.95432      7.16987        -0.009512     -0.012005      0.014508
      3.38614      1.20403      3.37569         0.018858      0.039207     -0.097249
      3.69643      0.89736      6.61492         0.012889      0.009212      0.044086
      4.54311      3.39170      6.99055         0.004693      0.004723      0.000570
     -4.60352     -1.84025      8.14814        -0.001289     -0.006961      0.001608
     -1.87244     -0.25005      8.20116         0.007502     -0.006226     -0.003003
     -1.86749     -0.30594     11.36295         0.002862     -0.010795      0.006317
     -0.66426      5.03149      6.38611        -0.011376      0.011067      0.015368
     -0.60571      1.96137      6.47237         0.023618     -0.009617     -0.007067
     -0.56629      1.96783      3.34181         0.025125     -0.013608     -0.003401
      0.73128     -1.93520      8.22389         0.010640      0.013180      0.001916
      0.75654     -1.94231     11.43894         0.002967     -0.001396      0.001702
      0.88152     -4.99747      8.30398        -0.015360     -0.013674      0.008038
      2.09073      0.23457      3.40127         0.000326      0.008273      0.137010
      4.92810      1.87790      6.46527        -0.008372     -0.008773      0.004364
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.34701196 eV

  ML energy  without entropy=     -319.34701196  ML energy(sigma->0) =     -319.34701196

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.11769154 E(eV): -.31934701E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       65  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.87952   -14.57765   -13.68494     0.55530    -1.21876    -0.37850
  in kB     -29.63000   -29.02888   -27.25121     1.10578    -2.42695    -0.75372
  external pressure =      -28.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.64 kB
  Total+kin.   -29.630     -29.028     -27.251       1.106      -2.427      -0.754
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22786      6.50161        -0.000107     -0.015959     -0.130267
      0.32948     -4.11787      4.77909         0.064189      0.488277      0.062718
      1.17695     -2.45356      4.80060        -0.515944     -1.156462     -0.025436
      0.25803     -1.97989      5.15595         0.006598      0.000924     -0.009789
      1.42879     -2.44953      3.73887        -0.015649     -0.028950      0.008918
      1.94462     -2.68794      5.53783        -0.038547     -0.035049     -0.003590
     -5.02583     -1.76406      9.71720         0.003210      0.008555      0.000107
     -4.20429     -3.37823      7.78870        -0.001619      0.004164     -0.003425
     -3.33806     -0.86432      7.87263        -0.006681      0.016588      0.008344
     -1.75657      0.13265      9.79164        -0.003161      0.010401     -0.000263
     -1.74377      1.34540      2.42600         0.001504      0.006027      0.001276
     -1.71845      1.12317      7.34658        -0.016419      0.014690      0.014591
     -1.04274      1.89669      4.89506        -0.004728      0.000451     -0.000292
     -0.78804      3.52089      6.96754        -0.013370     -0.003472      0.002129
     -0.73955     -1.33898      7.78477        -0.003721     -0.008215     -0.005707
     -0.52626     -1.04436     11.90049         0.003397      0.001856      0.000429
     -4.44625      1.95218      9.65542         0.367004      0.303718     -0.002821
      0.72591     -3.49348      7.68944         0.004753      0.000235     -0.027309
      0.84598      5.57042      6.65836         0.003622     -0.002514     -0.005248
      0.77314      1.10284      3.07130        -0.002308      0.019510     -0.055516
      0.88013     -1.86740      9.83241        -0.003105     -0.001119      0.000254
      0.87919      1.42783      6.69576        -0.005451      0.016361      0.045036
      1.47864     -4.91978      9.80400         0.006871      0.006708     -0.002714
      1.92767     -1.14886      7.53154        -0.000934     -0.013108     -0.007631
      1.95523     -0.49167      4.85260         0.101760      0.347914      0.027414
     -2.09017      1.05733     12.22398         0.002938      0.011240     -0.018343
     -5.85296     -1.32798      7.24039         0.001474      0.004673      0.000765
     -1.75051      5.95431      7.16989        -0.009650     -0.012216      0.014779
      3.38615      1.20406      3.37561         0.019093      0.039723     -0.098573
      3.69644      0.89737      6.61496         0.013076      0.009333      0.044681
      4.54311      3.39170      6.99055         0.004756      0.004783      0.000582
     -4.60352     -1.84026      8.14814        -0.001308     -0.007072      0.001630
     -1.87243     -0.25005      8.20116         0.007608     -0.006332     -0.003048
     -1.86748     -0.30594     11.36295         0.002908     -0.010950      0.006410
     -0.66427      5.03150      6.38612        -0.011534      0.011194      0.015579
     -0.60570      1.96136      6.47237         0.023931     -0.009750     -0.007176
     -0.56628      1.96783      3.34181         0.025456     -0.013786     -0.003453
      0.73128     -1.93519      8.22389         0.010790      0.013366      0.001927
      0.75654     -1.94231     11.43894         0.003008     -0.001421      0.001732
      0.88152     -4.99748      8.30398        -0.015570     -0.013880      0.008181
      2.09073      0.23457      3.40134         0.000325      0.008451      0.138682
      4.92809      1.87790      6.46527        -0.008466     -0.008887      0.004434
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.34947343 eV

  ML energy  without entropy=     -319.34947343  ML energy(sigma->0) =     -319.34947343

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.11936135 E(eV): -.31934947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       66  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.88722   -14.58638   -13.68852     0.54635    -1.22112    -0.37916
  in kB     -29.64535   -29.04627   -27.25835     1.08797    -2.43166    -0.75503
  external pressure =      -28.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.65 kB
  Total+kin.   -29.645     -29.046     -27.258       1.088      -2.432      -0.755
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22785      6.50154        -0.000061     -0.016036     -0.131757
      0.32955     -4.11732      4.77916         0.065161      0.496087      0.063558
      1.17637     -2.45487      4.80057        -0.523621     -1.173363     -0.025864
      0.25806     -1.97989      5.15591         0.006947      0.000833     -0.010008
      1.42872     -2.44966      3.73891        -0.015990     -0.029477      0.009256
      1.94444     -2.68810      5.53782        -0.039266     -0.035597     -0.003853
     -5.02583     -1.76405      9.71720         0.003264      0.008694      0.000116
     -4.20429     -3.37822      7.78870        -0.001635      0.004216     -0.003476
     -3.33807     -0.86430      7.87264        -0.006771      0.016796      0.008445
     -1.75657      0.13266      9.79164        -0.003166      0.010496     -0.000264
     -1.74377      1.34540      2.42600         0.001534      0.006100      0.001291
     -1.71846      1.12318      7.34659        -0.016630      0.014882      0.014783
     -1.04275      1.89669      4.89506        -0.004796      0.000453     -0.000301
     -0.78805      3.52088      6.96754        -0.013558     -0.003530      0.002161
     -0.73955     -1.33899      7.78477        -0.003767     -0.008342     -0.005802
     -0.52625     -1.04436     11.90049         0.003444      0.001876      0.000439
     -4.44594      1.95244      9.65542         0.372734      0.308566     -0.002836
      0.72592     -3.49348      7.68941         0.004813      0.000223     -0.027685
      0.84599      5.57042      6.65835         0.003655     -0.002530     -0.005307
      0.77314      1.10285      3.07126        -0.002317      0.019763     -0.056215
      0.88013     -1.86740      9.83241        -0.003153     -0.001134      0.000254
      0.87918      1.42785      6.69580        -0.005528      0.016560      0.045610
      1.47864     -4.91977      9.80400         0.006949      0.006794     -0.002748
      1.92767     -1.14887      7.53153        -0.000966     -0.013313     -0.007804
      1.95532     -0.49137      4.85263         0.102979      0.352350      0.027853
     -2.09016      1.05734     12.22397         0.002984      0.011397     -0.018581
     -5.85296     -1.32797      7.24039         0.001494      0.004735      0.000783
     -1.75051      5.95430      7.16990        -0.009786     -0.012426      0.015050
      3.38617      1.20410      3.37552         0.019326      0.040234     -0.099885
      3.69645      0.89738      6.61500         0.013260      0.009453      0.045270
      4.54312      3.39171      6.99055         0.004819      0.004841      0.000593
     -4.60352     -1.84026      8.14814        -0.001328     -0.007182      0.001651
     -1.87243     -0.25005      8.20116         0.007713     -0.006438     -0.003092
     -1.86748     -0.30595     11.36296         0.002954     -0.011104      0.006503
     -0.66427      5.03150      6.38612        -0.011690      0.011319      0.015789
     -0.60569      1.96136      6.47236         0.024241     -0.009881     -0.007284
     -0.56626      1.96782      3.34181         0.025785     -0.013962     -0.003505
      0.73129     -1.93518      8.22389         0.010938      0.013550      0.001938
      0.75654     -1.94231     11.43894         0.003048     -0.001446      0.001762
      0.88151     -4.99749      8.30398        -0.015778     -0.014086      0.008324
      2.09073      0.23458      3.40140         0.000323      0.008632      0.140332
      4.92809      1.87790      6.46527        -0.008559     -0.009001      0.004504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35195717 eV

  ML energy  without entropy=     -319.35195717  ML energy(sigma->0) =     -319.35195717

      MLFF:  cpu time      0.0098: real time      0.0151
     LOOP+:  cpu time      0.0098: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.12102162 E(eV): -.31935196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       67  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.89492   -14.59554   -13.69213     0.53753    -1.22361    -0.37978
  in kB     -29.66068   -29.06452   -27.26553     1.07040    -2.43661    -0.75626
  external pressure =      -28.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.66 kB
  Total+kin.   -29.661     -29.064     -27.266       1.071      -2.437      -0.756
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22785      6.50147        -0.000013     -0.016107     -0.133227
      0.32962     -4.11676      4.77923         0.066128      0.503869      0.064388
      1.17578     -2.45618      4.80054        -0.531238     -1.190259     -0.026319
      0.25809     -1.97989      5.15587         0.007299      0.000738     -0.010229
      1.42865     -2.44979      3.73895        -0.016331     -0.030006      0.009600
      1.94427     -2.68826      5.53780        -0.039986     -0.036143     -0.004118
     -5.02583     -1.76404      9.71720         0.003318      0.008832      0.000125
     -4.20429     -3.37822      7.78870        -0.001651      0.004266     -0.003526
     -3.33807     -0.86429      7.87265        -0.006859      0.017001      0.008545
     -1.75657      0.13267      9.79164        -0.003170      0.010589     -0.000266
     -1.74377      1.34541      2.42600         0.001563      0.006172      0.001305
     -1.71848      1.12319      7.34661        -0.016839      0.015072      0.014973
     -1.04275      1.89669      4.89505        -0.004863      0.000454     -0.000310
     -0.78806      3.52088      6.96754        -0.013745     -0.003588      0.002193
     -0.73955     -1.33900      7.78476        -0.003812     -0.008468     -0.005897
     -0.52625     -1.04436     11.90049         0.003490      0.001897      0.000448
     -4.44563      1.95270      9.65541         0.378440      0.313397     -0.002848
      0.72592     -3.49348      7.68939         0.004872      0.000212     -0.028059
      0.84599      5.57042      6.65835         0.003688     -0.002546     -0.005365
      0.77313      1.10287      3.07121        -0.002326      0.020014     -0.056907
      0.88013     -1.86740      9.83241        -0.003199     -0.001149      0.000253
      0.87918      1.42786      6.69584        -0.005604      0.016757      0.046179
      1.47865     -4.91977      9.80399         0.007027      0.006879     -0.002783
      1.92767     -1.14888      7.53152        -0.000997     -0.013519     -0.007977
      1.95541     -0.49107      4.85265         0.104183      0.356739      0.028290
     -2.09016      1.05735     12.22395         0.003030      0.011552     -0.018816
     -5.85296     -1.32797      7.24039         0.001514      0.004796      0.000801
     -1.75052      5.95429      7.16991        -0.009922     -0.012636      0.015321
      3.38619      1.20413      3.37544         0.019555      0.040739     -0.101186
      3.69647      0.89739      6.61503         0.013444      0.009572      0.045854
      4.54312      3.39171      6.99055         0.004881      0.004899      0.000605
     -4.60352     -1.84026      8.14814        -0.001348     -0.007292      0.001673
     -1.87243     -0.25005      8.20116         0.007798     -0.006445     -0.003105
     -1.86748     -0.30595     11.36296         0.003000     -0.011256      0.006594
     -0.66428      5.03151      6.38613        -0.011845      0.011444      0.015997
     -0.60567      1.96135      6.47236         0.024548     -0.010010     -0.007391
     -0.56625      1.96781      3.34181         0.026111     -0.014137     -0.003557
      0.73129     -1.93518      8.22389         0.011085      0.013732      0.001948
      0.75654     -1.94231     11.43894         0.003088     -0.001471      0.001791
      0.88150     -4.99749      8.30399        -0.015984     -0.014290      0.008466
      2.09073      0.23458      3.40147         0.000323      0.008814      0.141960
      4.92808      1.87789      6.46527        -0.008651     -0.009114      0.004573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35446439 eV

  ML energy  without entropy=     -319.35446439  ML energy(sigma->0) =     -319.35446439

      MLFF:  cpu time      0.0113: real time      0.0146
     LOOP+:  cpu time      0.0113: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.12267352 E(eV): -.31935446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       68  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.90258   -14.60434   -13.69567     0.52867    -1.22597    -0.38041
  in kB     -29.67593   -29.08204   -27.27258     1.05276    -2.44131    -0.75753
  external pressure =      -28.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.68 kB
  Total+kin.   -29.676     -29.082     -27.273       1.053      -2.441      -0.758
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22784      6.50141         0.000035     -0.016174     -0.134677
      0.32969     -4.11621      4.77930         0.067090      0.511618      0.065210
      1.17520     -2.45748      4.80051        -0.538827     -1.206973     -0.026745
      0.25812     -1.97988      5.15582         0.007657      0.000638     -0.010451
      1.42858     -2.44992      3.73900        -0.016673     -0.030535      0.009947
      1.94410     -2.68842      5.53778        -0.040707     -0.036688     -0.004385
     -5.02583     -1.76404      9.71720         0.003372      0.008969      0.000135
     -4.20429     -3.37822      7.78869        -0.001666      0.004317     -0.003577
     -3.33808     -0.86428      7.87265        -0.006947      0.017203      0.008644
     -1.75657      0.13268      9.79164        -0.003173      0.010680     -0.000268
     -1.74376      1.34541      2.42600         0.001593      0.006243      0.001320
     -1.71849      1.12321      7.34662        -0.017047      0.015261      0.015161
     -1.04275      1.89669      4.89505        -0.004929      0.000454     -0.000320
     -0.78807      3.52088      6.96754        -0.013931     -0.003645      0.002224
     -0.73956     -1.33901      7.78476        -0.003857     -0.008593     -0.005992
     -0.52625     -1.04436     11.90049         0.003537      0.001917      0.000457
     -4.44532      1.95296      9.65541         0.384121      0.318210     -0.002857
      0.72592     -3.49348      7.68937         0.004931      0.000200     -0.028430
      0.84599      5.57042      6.65834         0.003720     -0.002562     -0.005423
      0.77313      1.10289      3.07116        -0.002334      0.020262     -0.057593
      0.88013     -1.86740      9.83241        -0.003246     -0.001164      0.000253
      0.87918      1.42787      6.69588        -0.005680      0.016952      0.046743
      1.47866     -4.91976      9.80399         0.007104      0.006963     -0.002817
      1.92767     -1.14889      7.53152        -0.001029     -0.013723     -0.008152
      1.95549     -0.49078      4.85267         0.105371      0.361078      0.028725
     -2.09016      1.05736     12.22394         0.003076      0.011706     -0.019050
     -5.85295     -1.32796      7.24039         0.001533      0.004857      0.000818
     -1.75053      5.95428      7.16992        -0.010056     -0.012844      0.015591
      3.38620      1.20416      3.37536         0.019782      0.041240     -0.102475
      3.69648      0.89739      6.61507         0.013625      0.009689      0.046433
      4.54313      3.39171      6.99055         0.004942      0.004957      0.000616
     -4.60353     -1.84027      8.14815        -0.001367     -0.007400      0.001695
     -1.87242     -0.25006      8.20115         0.007896     -0.006525     -0.003140
     -1.86748     -0.30596     11.36296         0.003045     -0.011407      0.006684
     -0.66428      5.03151      6.38614        -0.011999      0.011568      0.016203
     -0.60566      1.96135      6.47236         0.024853     -0.010138     -0.007496
     -0.56624      1.96781      3.34181         0.026433     -0.014309     -0.003609
      0.73130     -1.93517      8.22389         0.011230      0.013912      0.001958
      0.75654     -1.94231     11.43894         0.003128     -0.001495      0.001820
      0.88149     -4.99750      8.30399        -0.016188     -0.014493      0.008609
      2.09073      0.23458      3.40154         0.000322      0.008998      0.143567
      4.92808      1.87789      6.46528        -0.008742     -0.009225      0.004643
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35699388 eV

  ML energy  without entropy=     -319.35699388  ML energy(sigma->0) =     -319.35699388

      MLFF:  cpu time      0.0136: real time      0.0211
     LOOP+:  cpu time      0.0136: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.12431668 E(eV): -.31935699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       69  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.91022   -14.61321   -13.69919     0.51986    -1.22834    -0.38104
  in kB     -29.69114   -29.09970   -27.27959     1.03522    -2.44603    -0.75877
  external pressure =      -28.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.69 kB
  Total+kin.   -29.691     -29.099     -27.280       1.035      -2.446      -0.759
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22783      6.50135         0.000085     -0.016235     -0.136110
      0.32977     -4.11567      4.77937         0.068049      0.519340      0.066023
      1.17463     -2.45877      4.80048        -0.546373     -1.223608     -0.027174
      0.25815     -1.97988      5.15578         0.008020      0.000535     -0.010674
      1.42851     -2.45005      3.73904        -0.017015     -0.031065      0.010298
      1.94392     -2.68857      5.53777        -0.041430     -0.037231     -0.004656
     -5.02582     -1.76403      9.71720         0.003425      0.009106      0.000144
     -4.20429     -3.37821      7.78869        -0.001682      0.004367     -0.003627
     -3.33809     -0.86426      7.87266        -0.007033      0.017404      0.008741
     -1.75658      0.13269      9.79164        -0.003174      0.010770     -0.000269
     -1.74376      1.34542      2.42600         0.001623      0.006314      0.001334
     -1.71851      1.12322      7.34663        -0.017252      0.015449      0.015348
     -1.04276      1.89669      4.89505        -0.004995      0.000455     -0.000329
     -0.78808      3.52087      6.96754        -0.014116     -0.003703      0.002256
     -0.73956     -1.33901      7.78475        -0.003902     -0.008718     -0.006087
     -0.52624     -1.04436     11.90049         0.003583      0.001936      0.000467
     -4.44501      1.95321      9.65541         0.389778      0.323007     -0.002865
      0.72593     -3.49348      7.68934         0.004989      0.000187     -0.028800
      0.84599      5.57042      6.65834         0.003752     -0.002578     -0.005480
      0.77313      1.10290      3.07112        -0.002341      0.020507     -0.058272
      0.88012     -1.86740      9.83241        -0.003292     -0.001179      0.000252
      0.87917      1.42789      6.69591        -0.005755      0.017145      0.047302
      1.47866     -4.91975      9.80399         0.007179      0.007046     -0.002851
      1.92766     -1.14891      7.53151        -0.001061     -0.013927     -0.008328
      1.95558     -0.49049      4.85270         0.106546      0.365372      0.029159
     -2.09016      1.05737     12.22392         0.003122      0.011859     -0.019282
     -5.85295     -1.32796      7.24039         0.001552      0.004917      0.000835
     -1.75054      5.95427      7.16994        -0.010190     -0.013052      0.015862
      3.38622      1.20420      3.37527         0.020007      0.041736     -0.103754
      3.69649      0.89740      6.61511         0.013806      0.009806      0.047008
      4.54313      3.39172      6.99055         0.005003      0.005014      0.000627
     -4.60353     -1.84027      8.14815        -0.001387     -0.007508      0.001717
     -1.87242     -0.25006      8.20115         0.007990     -0.006585     -0.003170
     -1.86748     -0.30596     11.36297         0.003090     -0.011556      0.006774
     -0.66429      5.03152      6.38615        -0.012152      0.011691      0.016407
     -0.60565      1.96134      6.47235         0.025155     -0.010264     -0.007601
     -0.56623      1.96780      3.34181         0.026753     -0.014480     -0.003660
      0.73130     -1.93516      8.22389         0.011375      0.014091      0.001967
      0.75654     -1.94231     11.43894         0.003167     -0.001519      0.001849
      0.88149     -4.99751      8.30399        -0.016389     -0.014694      0.008751
      2.09073      0.23459      3.40160         0.000322      0.009183      0.145153
      4.92808      1.87788      6.46528        -0.008831     -0.009336      0.004711
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35954642 eV

  ML energy  without entropy=     -319.35954642  ML energy(sigma->0) =     -319.35954642

      MLFF:  cpu time      0.0112: real time      0.0129
     LOOP+:  cpu time      0.0112: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.12595195 E(eV): -.31935955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       70  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.91783   -14.62215   -13.70269     0.51110    -1.23072    -0.38165
  in kB     -29.70631   -29.11750   -27.28656     1.01778    -2.45076    -0.75999
  external pressure =      -28.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.70 kB
  Total+kin.   -29.706     -29.117     -27.287       1.018      -2.451      -0.760
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22782      6.50128         0.000136     -0.016292     -0.137523
      0.32984     -4.11512      4.77944         0.069002      0.527031      0.066828
      1.17405     -2.46006      4.80045        -0.553874     -1.240159     -0.027604
      0.25819     -1.97988      5.15573         0.008387      0.000428     -0.010900
      1.42843     -2.45018      3.73908        -0.017358     -0.031596      0.010654
      1.94375     -2.68873      5.53775        -0.042154     -0.037772     -0.004929
     -5.02582     -1.76402      9.71720         0.003477      0.009243      0.000154
     -4.20429     -3.37821      7.78869        -0.001697      0.004416     -0.003677
     -3.33809     -0.86425      7.87267        -0.007119      0.017601      0.008837
     -1.75658      0.13270      9.79164        -0.003174      0.010857     -0.000270
     -1.74376      1.34542      2.42600         0.001652      0.006384      0.001348
     -1.71852      1.12323      7.34664        -0.017455      0.015636      0.015533
     -1.04276      1.89669      4.89505        -0.005060      0.000455     -0.000338
     -0.78809      3.52087      6.96755        -0.014299     -0.003759      0.002287
     -0.73956     -1.33902      7.78475        -0.003946     -0.008841     -0.006182
     -0.52624     -1.04435     11.90049         0.003628      0.001956      0.000476
     -4.44470      1.95347      9.65541         0.395412      0.327786     -0.002870
      0.72593     -3.49348      7.68932         0.005047      0.000174     -0.029167
      0.84600      5.57041      6.65833         0.003784     -0.002593     -0.005537
      0.77313      1.10292      3.07107        -0.002348      0.020750     -0.058946
      0.88012     -1.86741      9.83241        -0.003338     -0.001194      0.000251
      0.87917      1.42790      6.69595        -0.005829      0.017336      0.047857
      1.47867     -4.91975      9.80399         0.007254      0.007129     -0.002884
      1.92766     -1.14892      7.53150        -0.001093     -0.014131     -0.008504
      1.95566     -0.49020      4.85272         0.107706      0.369619      0.029590
     -2.09015      1.05738     12.22390         0.003167      0.012011     -0.019512
     -5.85295     -1.32796      7.24039         0.001571      0.004976      0.000853
     -1.75055      5.95426      7.16995        -0.010322     -0.013259      0.016132
      3.38623      1.20423      3.37519         0.020229      0.042227     -0.105022
      3.69650      0.89741      6.61515         0.013984      0.009922      0.047577
      4.54313      3.39172      6.99055         0.005064      0.005071      0.000638
     -4.60353     -1.84027      8.14815        -0.001407     -0.007614      0.001739
     -1.87242     -0.25006      8.20115         0.008080     -0.006626     -0.003192
     -1.86748     -0.30597     11.36297         0.003134     -0.011704      0.006863
     -0.66430      5.03152      6.38615        -0.012303      0.011813      0.016609
     -0.60564      1.96134      6.47235         0.025454     -0.010388     -0.007704
     -0.56622      1.96779      3.34180         0.027069     -0.014649     -0.003711
      0.73131     -1.93516      8.22389         0.011517      0.014268      0.001976
      0.75654     -1.94232     11.43894         0.003206     -0.001543      0.001877
      0.88148     -4.99751      8.30400        -0.016589     -0.014895      0.008892
      2.09073      0.23459      3.40167         0.000323      0.009371      0.146719
      4.92807      1.87788      6.46528        -0.008920     -0.009445      0.004780
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.36212111 eV

  ML energy  without entropy=     -319.36212111  ML energy(sigma->0) =     -319.36212111

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.12757913 E(eV): -.31936212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       71  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.92543   -14.63115   -13.70618     0.50239    -1.23311    -0.38225
  in kB     -29.72144   -29.13543   -27.29350     1.00043    -2.45552    -0.76118
  external pressure =      -28.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.72 kB
  Total+kin.   -29.721     -29.135     -27.293       1.001      -2.455      -0.761
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22782      6.50122         0.000188     -0.016344     -0.138918
      0.32991     -4.11458      4.77951         0.069952      0.534695      0.067625
      1.17348     -2.46134      4.80043        -0.561333     -1.256630     -0.028036
      0.25822     -1.97988      5.15569         0.008758      0.000317     -0.011126
      1.42836     -2.45032      3.73912        -0.017701     -0.032128      0.011013
      1.94357     -2.68889      5.53773        -0.042880     -0.038312     -0.005204
     -5.02582     -1.76401      9.71720         0.003530      0.009379      0.000164
     -4.20430     -3.37821      7.78869        -0.001711      0.004465     -0.003726
     -3.33810     -0.86424      7.87268        -0.007204      0.017797      0.008932
     -1.75658      0.13271      9.79164        -0.003172      0.010943     -0.000271
     -1.74376      1.34543      2.42600         0.001682      0.006454      0.001363
     -1.71853      1.12324      7.34665        -0.017656      0.015821      0.015716
     -1.04277      1.89669      4.89505        -0.005124      0.000455     -0.000347
     -0.78810      3.52087      6.96755        -0.014482     -0.003815      0.002318
     -0.73957     -1.33903      7.78474        -0.003991     -0.008965     -0.006277
     -0.52624     -1.04435     11.90049         0.003674      0.001975      0.000486
     -4.44439      1.95372      9.65541         0.401024      0.332550     -0.002873
      0.72594     -3.49348      7.68930         0.005105      0.000161     -0.029533
      0.84600      5.57041      6.65833         0.003815     -0.002608     -0.005593
      0.77313      1.10294      3.07102        -0.002354      0.020991     -0.059613
      0.88012     -1.86741      9.83241        -0.003384     -0.001208      0.000249
      0.87916      1.42791      6.69599        -0.005903      0.017525      0.048406
      1.47867     -4.91974      9.80398         0.007329      0.007211     -0.002917
      1.92766     -1.14893      7.53150        -0.001125     -0.014334     -0.008682
      1.95574     -0.48992      4.85274         0.108851      0.373820      0.030019
     -2.09015      1.05739     12.22389         0.003212      0.012162     -0.019740
     -5.85295     -1.32795      7.24039         0.001590      0.005036      0.000870
     -1.75055      5.95425      7.16996        -0.010453     -0.013466      0.016402
      3.38625      1.20426      3.37511         0.020449      0.042714     -0.106279
      3.69651      0.89742      6.61518         0.014162      0.010037      0.048142
      4.54314      3.39173      6.99055         0.005124      0.005127      0.000650
     -4.60353     -1.84028      8.14815        -0.001426     -0.007720      0.001761
     -1.87241     -0.25007      8.20115         0.008165     -0.006649     -0.003209
     -1.86748     -0.30597     11.36297         0.003178     -0.011851      0.006950
     -0.66430      5.03153      6.38616        -0.012453      0.011934      0.016810
     -0.60563      1.96133      6.47235         0.025751     -0.010511     -0.007806
     -0.56620      1.96779      3.34180         0.027383     -0.014816     -0.003762
      0.73131     -1.93515      8.22389         0.011659      0.014443      0.001984
      0.75655     -1.94232     11.43894         0.003244     -0.001567      0.001906
      0.88147     -4.99752      8.30400        -0.016786     -0.015094      0.009033
      2.09073      0.23460      3.40173         0.000324      0.009560      0.148265
      4.92807      1.87787      6.46528        -0.009007     -0.009553      0.004849
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.36471838 eV

  ML energy  without entropy=     -319.36471838  ML energy(sigma->0) =     -319.36471838

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.12919880 E(eV): -.31936472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       72  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.93301   -14.64014   -13.70964     0.49372    -1.23548    -0.38284
  in kB     -29.73653   -29.15332   -27.30039     0.98315    -2.46024    -0.76235
  external pressure =      -28.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.73 kB
  Total+kin.   -29.736     -29.153     -27.300       0.983      -2.460      -0.762
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22781      6.50116         0.000240     -0.016391     -0.140295
      0.32998     -4.11404      4.77958         0.070897      0.542331      0.068413
      1.17291     -2.46261      4.80040        -0.568754     -1.273005     -0.028464
      0.25826     -1.97987      5.15564         0.009134      0.000202     -0.011354
      1.42829     -2.45045      3.73917        -0.018044     -0.032660      0.011377
      1.94340     -2.68904      5.53771        -0.043606     -0.038850     -0.005482
     -5.02582     -1.76401      9.71720         0.003582      0.009514      0.000174
     -4.20430     -3.37820      7.78868        -0.001726      0.004514     -0.003776
     -3.33810     -0.86422      7.87268        -0.007287      0.017990      0.009026
     -1.75658      0.13272      9.79164        -0.003170      0.011028     -0.000271
     -1.74376      1.34543      2.42600         0.001711      0.006523      0.001377
     -1.71855      1.12325      7.34667        -0.017856      0.016006      0.015897
     -1.04277      1.89670      4.89505        -0.005187      0.000455     -0.000356
     -0.78811      3.52087      6.96755        -0.014664     -0.003871      0.002349
     -0.73957     -1.33903      7.78474        -0.004035     -0.009087     -0.006371
     -0.52624     -1.04435     11.90049         0.003719      0.001995      0.000495
     -4.44409      1.95397      9.65540         0.406613      0.337298     -0.002874
      0.72594     -3.49348      7.68928         0.005162      0.000148     -0.029897
      0.84600      5.57041      6.65832         0.003845     -0.002623     -0.005649
      0.77312      1.10295      3.07098        -0.002360      0.021229     -0.060275
      0.88012     -1.86741      9.83241        -0.003430     -0.001223      0.000248
      0.87916      1.42793      6.69602        -0.005975      0.017713      0.048951
      1.47868     -4.91974      9.80398         0.007402      0.007292     -0.002949
      1.92766     -1.14894      7.53149        -0.001158     -0.014537     -0.008860
      1.95583     -0.48963      4.85277         0.109983      0.377976      0.030447
     -2.09015      1.05740     12.22387         0.003256      0.012312     -0.019966
     -5.85295     -1.32795      7.24039         0.001609      0.005095      0.000886
     -1.75056      5.95424      7.16997        -0.010584     -0.013671      0.016672
      3.38627      1.20430      3.37503         0.020667      0.043197     -0.107527
      3.69652      0.89742      6.61522         0.014338      0.010151      0.048703
      4.54314      3.39173      6.99055         0.005184      0.005182      0.000661
     -4.60353     -1.84028      8.14815        -0.001446     -0.007825      0.001783
     -1.87241     -0.25007      8.20115         0.008249     -0.006670     -0.003225
     -1.86747     -0.30598     11.36298         0.003221     -0.011996      0.007038
     -0.66431      5.03153      6.38617        -0.012602      0.012055      0.017009
     -0.60562      1.96133      6.47234         0.026045     -0.010633     -0.007908
     -0.56619      1.96778      3.34180         0.027694     -0.014982     -0.003812
      0.73132     -1.93515      8.22389         0.011799      0.014617      0.001992
      0.75655     -1.94232     11.43894         0.003282     -0.001591      0.001933
      0.88146     -4.99753      8.30401        -0.016982     -0.015293      0.009174
      2.09073      0.23460      3.40180         0.000326      0.009750      0.149791
      4.92806      1.87787      6.46529        -0.009093     -0.009661      0.004917
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.36733770 eV

  ML energy  without entropy=     -319.36733770  ML energy(sigma->0) =     -319.36733770

      MLFF:  cpu time      0.0114: real time      0.0121
     LOOP+:  cpu time      0.0114: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.13081095 E(eV): -.31936734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       73  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.94056   -14.64908   -13.71307     0.48506    -1.23782    -0.38342
  in kB     -29.75157   -29.17113   -27.30722     0.96592    -2.46491    -0.76352
  external pressure =      -28.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.74 kB
  Total+kin.   -29.751     -29.171     -27.307       0.966      -2.465      -0.764
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22780      6.50109         0.000294     -0.016434     -0.141655
      0.33005     -4.11350      4.77965         0.071838      0.549939      0.069193
      1.17235     -2.46388      4.80037        -0.576138     -1.289279     -0.028886
      0.25829     -1.97987      5.15560         0.009515      0.000083     -0.011584
      1.42822     -2.45058      3.73921        -0.018388     -0.033194      0.011745
      1.94323     -2.68920      5.53768        -0.044334     -0.039388     -0.005762
     -5.02581     -1.76400      9.71720         0.003633      0.009649      0.000185
     -4.20430     -3.37820      7.78868        -0.001740      0.004562     -0.003825
     -3.33811     -0.86421      7.87269        -0.007370      0.018181      0.009118
     -1.75659      0.13272      9.79164        -0.003166      0.011111     -0.000271
     -1.74376      1.34544      2.42600         0.001740      0.006591      0.001391
     -1.71856      1.12327      7.34668        -0.018053      0.016189      0.016077
     -1.04277      1.89670      4.89505        -0.005250      0.000454     -0.000365
     -0.78813      3.52086      6.96755        -0.014845     -0.003927      0.002380
     -0.73957     -1.33904      7.78473        -0.004080     -0.009209     -0.006465
     -0.52623     -1.04435     11.90049         0.003763      0.002014      0.000504
     -4.44379      1.95423      9.65540         0.412180      0.342030     -0.002872
      0.72594     -3.49348      7.68925         0.005219      0.000134     -0.030259
      0.84601      5.57041      6.65832         0.003876     -0.002638     -0.005705
      0.77312      1.10297      3.07093        -0.002366      0.021465     -0.060931
      0.88011     -1.86741      9.83241        -0.003475     -0.001237      0.000246
      0.87915      1.42794      6.69606        -0.006048      0.017899      0.049492
      1.47868     -4.91973      9.80398         0.007475      0.007372     -0.002981
      1.92766     -1.14895      7.53148        -0.001191     -0.014739     -0.009040
      1.95591     -0.48935      4.85279         0.111101      0.382088      0.030873
     -2.09015      1.05741     12.22386         0.003300      0.012461     -0.020190
     -5.85295     -1.32795      7.24039         0.001628      0.005153      0.000903
     -1.75057      5.95423      7.16999        -0.010713     -0.013876      0.016942
      3.38628      1.20433      3.37495         0.020882      0.043675     -0.108765
      3.69653      0.89743      6.61526         0.014513      0.010264      0.049259
      4.54315      3.39173      6.99056         0.005243      0.005237      0.000671
     -4.60353     -1.84028      8.14815        -0.001466     -0.007930      0.001805
     -1.87241     -0.25007      8.20115         0.008334     -0.006698     -0.003242
     -1.86747     -0.30598     11.36298         0.003265     -0.012140      0.007124
     -0.66431      5.03154      6.38618        -0.012749      0.012175      0.017206
     -0.60561      1.96132      6.47234         0.026337     -0.010753     -0.008008
     -0.56618      1.96777      3.34180         0.028002     -0.015146     -0.003863
      0.73132     -1.93514      8.22389         0.011938      0.014789      0.001999
      0.75655     -1.94232     11.43895         0.003320     -0.001614      0.001961
      0.88146     -4.99753      8.30401        -0.017175     -0.015490      0.009315
      2.09073      0.23460      3.40186         0.000328      0.009943      0.151297
      4.92806      1.87787      6.46529        -0.009178     -0.009767      0.004985
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.36997926 eV

  ML energy  without entropy=     -319.36997926  ML energy(sigma->0) =     -319.36997926

      MLFF:  cpu time      0.0098: real time      0.0147
     LOOP+:  cpu time      0.0098: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.13241600 E(eV): -.31936998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       74  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.94809   -14.65797   -13.71647     0.47644    -1.24014    -0.38400
  in kB     -29.76656   -29.18884   -27.31399     0.94874    -2.46953    -0.76467
  external pressure =      -28.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.76 kB
  Total+kin.   -29.766     -29.188     -27.314       0.949      -2.470      -0.765
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22779      6.50103         0.000349     -0.016471     -0.142998
      0.33012     -4.11296      4.77972         0.072775      0.557521      0.069965
      1.17178     -2.46514      4.80034        -0.583486     -1.305452     -0.029302
      0.25833     -1.97987      5.15555         0.009901     -0.000040     -0.011815
      1.42815     -2.45070      3.73926        -0.018733     -0.033729      0.012116
      1.94305     -2.68935      5.53766        -0.045063     -0.039923     -0.006045
     -5.02581     -1.76399      9.71720         0.003684      0.009784      0.000195
     -4.20430     -3.37820      7.78868        -0.001754      0.004610     -0.003874
     -3.33811     -0.86419      7.87270        -0.007452      0.018369      0.009209
     -1.75659      0.13273      9.79164        -0.003160      0.011193     -0.000271
     -1.74376      1.34544      2.42600         0.001769      0.006659      0.001405
     -1.71857      1.12328      7.34669        -0.018249      0.016372      0.016255
     -1.04278      1.89670      4.89505        -0.005312      0.000453     -0.000373
     -0.78814      3.52086      6.96755        -0.015025     -0.003981      0.002410
     -0.73958     -1.33905      7.78473        -0.004124     -0.009330     -0.006559
     -0.52623     -1.04435     11.90049         0.003808      0.002033      0.000513
     -4.44348      1.95448      9.65540         0.417726      0.346747     -0.002868
      0.72595     -3.49348      7.68923         0.005275      0.000119     -0.030620
      0.84601      5.57041      6.65832         0.003905     -0.002652     -0.005760
      0.77312      1.10298      3.07089        -0.002370      0.021698     -0.061581
      0.88011     -1.86741      9.83241        -0.003520     -0.001252      0.000244
      0.87915      1.42795      6.69610        -0.006120      0.018083      0.050028
      1.47869     -4.91973      9.80398         0.007547      0.007452     -0.003013
      1.92766     -1.14896      7.53148        -0.001224     -0.014940     -0.009220
      1.95599     -0.48907      4.85281         0.112205      0.386155      0.031297
     -2.09014      1.05742     12.22384         0.003344      0.012609     -0.020413
     -5.85295     -1.32794      7.24039         0.001647      0.005211      0.000920
     -1.75058      5.95422      7.17000        -0.010842     -0.014081      0.017212
      3.38630      1.20436      3.37487         0.021096      0.044149     -0.109992
      3.69654      0.89744      6.61529         0.014687      0.010377      0.049811
      4.54315      3.39174      6.99056         0.005302      0.005292      0.000682
     -4.60353     -1.84029      8.14815        -0.001486     -0.008033      0.001827
     -1.87240     -0.25008      8.20115         0.008419     -0.006731     -0.003261
     -1.86747     -0.30599     11.36298         0.003308     -0.012283      0.007210
     -0.66432      5.03154      6.38618        -0.012896      0.012294      0.017402
     -0.60560      1.96132      6.47234         0.026626     -0.010871     -0.008107
     -0.56617      1.96777      3.34180         0.028308     -0.015309     -0.003913
      0.73133     -1.93513      8.22390         0.012076      0.014960      0.002006
      0.75655     -1.94232     11.43895         0.003358     -0.001638      0.001988
      0.88145     -4.99754      8.30401        -0.017367     -0.015687      0.009455
      2.09073      0.23461      3.40192         0.000330      0.010137      0.152785
      4.92806      1.87786      6.46529        -0.009263     -0.009873      0.005053
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.37264262 eV

  ML energy  without entropy=     -319.37264262  ML energy(sigma->0) =     -319.37264262

      MLFF:  cpu time      0.0099: real time      0.0141
     LOOP+:  cpu time      0.0099: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.13401400 E(eV): -.31937264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       75  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.95560   -14.66682   -13.71984     0.46783    -1.24244    -0.38458
  in kB     -29.78151   -29.20646   -27.32071     0.93161    -2.47410    -0.76582
  external pressure =      -28.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.77 kB
  Total+kin.   -29.781     -29.206     -27.321       0.932      -2.474      -0.766
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22779      6.50097         0.000405     -0.016505     -0.144323
      0.33019     -4.11242      4.77978         0.073707      0.565076      0.070729
      1.17122     -2.46639      4.80031        -0.590798     -1.321527     -0.029713
      0.25837     -1.97987      5.15551         0.010290     -0.000167     -0.012048
      1.42808     -2.45083      3.73931        -0.019077     -0.034265      0.012492
      1.94288     -2.68950      5.53764        -0.045794     -0.040458     -0.006330
     -5.02581     -1.76399      9.71720         0.003735      0.009918      0.000206
     -4.20430     -3.37819      7.78867        -0.001768      0.004658     -0.003922
     -3.33812     -0.86418      7.87270        -0.007533      0.018556      0.009300
     -1.75659      0.13274      9.79164        -0.003154      0.011273     -0.000270
     -1.74376      1.34545      2.42601         0.001798      0.006726      0.001418
     -1.71859      1.12329      7.34670        -0.018443      0.016553      0.016431
     -1.04278      1.89670      4.89505        -0.005373      0.000451     -0.000382
     -0.78815      3.52086      6.96756        -0.015205     -0.004036      0.002441
     -0.73958     -1.33905      7.78472        -0.004168     -0.009450     -0.006653
     -0.52623     -1.04435     11.90049         0.003852      0.002051      0.000523
     -4.44318      1.95473      9.65540         0.423251      0.351449     -0.002862
      0.72595     -3.49348      7.68921         0.005331      0.000105     -0.030979
      0.84601      5.57040      6.65831         0.003935     -0.002667     -0.005814
      0.77312      1.10300      3.07084        -0.002375      0.021930     -0.062226
      0.88011     -1.86741      9.83241        -0.003565     -0.001266      0.000242
      0.87914      1.42797      6.69613        -0.006191      0.018265      0.050560
      1.47869     -4.91972      9.80398         0.007618      0.007531     -0.003044
      1.92766     -1.14897      7.53147        -0.001257     -0.015141     -0.009402
      1.95607     -0.48879      4.85283         0.113295      0.390180      0.031719
     -2.09014      1.05743     12.22383         0.003388      0.012757     -0.020634
     -5.85295     -1.32794      7.24040         0.001665      0.005269      0.000936
     -1.75059      5.95421      7.17001        -0.010969     -0.014284      0.017481
      3.38631      1.20439      3.37479         0.021306      0.044619     -0.111210
      3.69655      0.89745      6.61533         0.014859      0.010488      0.050359
      4.54315      3.39174      6.99056         0.005361      0.005346      0.000693
     -4.60353     -1.84029      8.14815        -0.001505     -0.008136      0.001849
     -1.87240     -0.25008      8.20114         0.008505     -0.006770     -0.003282
     -1.86747     -0.30599     11.36299         0.003350     -0.012425      0.007295
     -0.66432      5.03155      6.38619        -0.013042      0.012412      0.017596
     -0.60559      1.96132      6.47233         0.026913     -0.010988     -0.008206
     -0.56616      1.96776      3.34180         0.028611     -0.015470     -0.003963
      0.73133     -1.93513      8.22390         0.012212      0.015129      0.002012
      0.75655     -1.94232     11.43895         0.003395     -0.001661      0.002015
      0.88144     -4.99755      8.30402        -0.017557     -0.015882      0.009595
      2.09073      0.23461      3.40199         0.000333      0.010333      0.154254
      4.92805      1.87786      6.46529        -0.009346     -0.009977      0.005120
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.37532784 eV

  ML energy  without entropy=     -319.37532784  ML energy(sigma->0) =     -319.37532784

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.13560526 E(eV): -.31937533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       76  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.96308   -14.67563   -13.72319     0.45926    -1.24471    -0.38515
  in kB     -29.79641   -29.22400   -27.32737     0.91453    -2.47863    -0.76696
  external pressure =      -28.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.78 kB
  Total+kin.   -29.796     -29.223     -27.327       0.915      -2.479      -0.767
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22778      6.50091         0.000462     -0.016533     -0.145632
      0.33026     -4.11189      4.77985         0.074635      0.572605      0.071485
      1.17066     -2.46764      4.80028        -0.598073     -1.337506     -0.030118
      0.25840     -1.97987      5.15546         0.010683     -0.000298     -0.012282
      1.42800     -2.45096      3.73935        -0.019422     -0.034802      0.012871
      1.94271     -2.68966      5.53762        -0.046526     -0.040991     -0.006618
     -5.02581     -1.76398      9.71720         0.003786      0.010052      0.000217
     -4.20430     -3.37819      7.78867        -0.001782      0.004705     -0.003970
     -3.33812     -0.86417      7.87271        -0.007613      0.018740      0.009389
     -1.75659      0.13275      9.79164        -0.003146      0.011351     -0.000269
     -1.74375      1.34545      2.42601         0.001828      0.006792      0.001432
     -1.71860      1.12330      7.34671        -0.018635      0.016734      0.016606
     -1.04279      1.89670      4.89505        -0.005434      0.000450     -0.000391
     -0.78816      3.52085      6.96756        -0.015383     -0.004090      0.002471
     -0.73958     -1.33906      7.78472        -0.004212     -0.009570     -0.006747
     -0.52623     -1.04434     11.90049         0.003896      0.002070      0.000532
     -4.44288      1.95498      9.65539         0.428756      0.356136     -0.002854
      0.72596     -3.49348      7.68919         0.005387      0.000090     -0.031336
      0.84601      5.57040      6.65831         0.003964     -0.002681     -0.005868
      0.77312      1.10301      3.07080        -0.002378      0.022159     -0.062865
      0.88010     -1.86741      9.83241        -0.003610     -0.001280      0.000240
      0.87914      1.42798      6.69617        -0.006261      0.018446      0.051087
      1.47870     -4.91972      9.80397         0.007689      0.007610     -0.003075
      1.92766     -1.14898      7.53146        -0.001290     -0.015342     -0.009584
      1.95615     -0.48851      4.85286         0.114372      0.394162      0.032140
     -2.09014      1.05744     12.22382         0.003432      0.012903     -0.020854
     -5.85294     -1.32793      7.24040         0.001683      0.005326      0.000952
     -1.75059      5.95420      7.17002        -0.011096     -0.014487      0.017751
      3.38633      1.20442      3.37471         0.021515      0.045084     -0.112419
      3.69656      0.89745      6.61536         0.015030      0.010599      0.050902
      4.54316      3.39175      6.99056         0.005419      0.005400      0.000704
     -4.60353     -1.84029      8.14815        -0.001525     -0.008238      0.001871
     -1.87240     -0.25008      8.20114         0.008591     -0.006814     -0.003304
     -1.86747     -0.30600     11.36299         0.003392     -0.012565      0.007379
     -0.66433      5.03155      6.38620        -0.013186      0.012530      0.017788
     -0.60557      1.96131      6.47233         0.027198     -0.011104     -0.008303
     -0.56614      1.96775      3.34179         0.028911     -0.015630     -0.004012
      0.73134     -1.93512      8.22390         0.012348      0.015297      0.002018
      0.75655     -1.94232     11.43895         0.003433     -0.001684      0.002042
      0.88144     -4.99755      8.30402        -0.017745     -0.016076      0.009734
      2.09073      0.23462      3.40205         0.000336      0.010531      0.155705
      4.92805      1.87785      6.46529        -0.009428     -0.010080      0.005188
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.37803456 eV

  ML energy  without entropy=     -319.37803456  ML energy(sigma->0) =     -319.37803456

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.13718986 E(eV): -.31937803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       77  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.97054   -14.68442   -13.72651     0.45071    -1.24697    -0.38571
  in kB     -29.81127   -29.24150   -27.33398     0.89752    -2.48313    -0.76808
  external pressure =      -28.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.80 kB
  Total+kin.   -29.811     -29.241     -27.334       0.898      -2.483      -0.768
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22777      6.50085         0.000520     -0.016557     -0.146924
      0.33033     -4.11136      4.77992         0.075560      0.580109      0.072234
      1.17011     -2.46889      4.80026        -0.605312     -1.353396     -0.030520
      0.25844     -1.97987      5.15542         0.011080     -0.000432     -0.012517
      1.42793     -2.45109      3.73940        -0.019768     -0.035340      0.013255
      1.94253     -2.68981      5.53759        -0.047259     -0.041524     -0.006908
     -5.02580     -1.76397      9.71720         0.003836      0.010185      0.000228
     -4.20430     -3.37819      7.78867        -0.001795      0.004751     -0.004019
     -3.33813     -0.86416      7.87272        -0.007692      0.018922      0.009476
     -1.75660      0.13276      9.79164        -0.003138      0.011429     -0.000269
     -1.74375      1.34546      2.42601         0.001856      0.006858      0.001446
     -1.71861      1.12331      7.34673        -0.018825      0.016914      0.016779
     -1.04279      1.89670      4.89505        -0.005494      0.000448     -0.000399
     -0.78817      3.52085      6.96756        -0.015561     -0.004144      0.002501
     -0.73958     -1.33907      7.78471        -0.004256     -0.009689     -0.006840
     -0.52622     -1.04434     11.90049         0.003940      0.002089      0.000541
     -4.44258      1.95523      9.65539         0.434240      0.360809     -0.002844
      0.72596     -3.49348      7.68917         0.005442      0.000075     -0.031692
      0.84602      5.57040      6.65830         0.003993     -0.002695     -0.005922
      0.77312      1.10303      3.07076        -0.002381      0.022386     -0.063499
      0.88010     -1.86741      9.83241        -0.003654     -0.001294      0.000238
      0.87914      1.42799      6.69621        -0.006331      0.018626      0.051610
      1.47871     -4.91971      9.80397         0.007759      0.007688     -0.003106
      1.92766     -1.14899      7.53146        -0.001324     -0.015542     -0.009767
      1.95623     -0.48824      4.85288         0.115435      0.398101      0.032558
     -2.09014      1.05745     12.22380         0.003475      0.013049     -0.021072
     -5.85294     -1.32793      7.24040         0.001701      0.005382      0.000968
     -1.75060      5.95419      7.17004        -0.011222     -0.014690      0.018021
      3.38634      1.20445      3.37463         0.021722      0.045546     -0.113618
      3.69657      0.89746      6.61540         0.015200      0.010708      0.051442
      4.54316      3.39175      6.99056         0.005476      0.005453      0.000714
     -4.60353     -1.84030      8.14815        -0.001545     -0.008339      0.001893
     -1.87239     -0.25008      8.20114         0.008677     -0.006856     -0.003325
     -1.86747     -0.30600     11.36299         0.003434     -0.012703      0.007462
     -0.66433      5.03156      6.38620        -0.013330      0.012645      0.017979
     -0.60556      1.96131      6.47233         0.027480     -0.011218     -0.008400
     -0.56613      1.96775      3.34179         0.029209     -0.015787     -0.004062
      0.73134     -1.93511      8.22390         0.012482      0.015464      0.002024
      0.75655     -1.94232     11.43895         0.003469     -0.001706      0.002068
      0.88143     -4.99756      8.30403        -0.017931     -0.016269      0.009873
      2.09073      0.23462      3.40211         0.000340      0.010731      0.157137
      4.92805      1.87785      6.46530        -0.009509     -0.010183      0.005255
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.38076280 eV

  ML energy  without entropy=     -319.38076280  ML energy(sigma->0) =     -319.38076280

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.13876806 E(eV): -.31938076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       78  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.97796   -14.69318   -13.72980     0.44220    -1.24922    -0.38628
  in kB     -29.82604   -29.25894   -27.34055     0.88057    -2.48760    -0.76920
  external pressure =      -28.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.81 kB
  Total+kin.   -29.826     -29.258     -27.341       0.881      -2.488      -0.769
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12484      0.22777      6.50079         0.000579     -0.016577     -0.148200
      0.33040     -4.11083      4.77998         0.076480      0.587589      0.072974
      1.16955     -2.47013      4.80023        -0.612513     -1.369198     -0.030919
      0.25848     -1.97987      5.15537         0.011484     -0.000569     -0.012754
      1.42786     -2.45122      3.73945        -0.020115     -0.035880      0.013642
      1.94236     -2.68996      5.53757        -0.047993     -0.042055     -0.007201
     -5.02580     -1.76396      9.71720         0.003885      0.010317      0.000240
     -4.20430     -3.37818      7.78867        -0.001808      0.004798     -0.004066
     -3.33813     -0.86414      7.87272        -0.007771      0.019101      0.009563
     -1.75660      0.13276      9.79164        -0.003128      0.011505     -0.000267
     -1.74375      1.34546      2.42601         0.001885      0.006924      0.001459
     -1.71863      1.12332      7.34674        -0.019014      0.017092      0.016951
     -1.04279      1.89670      4.89505        -0.005553      0.000445     -0.000408
     -0.78818      3.52085      6.96756        -0.015738     -0.004197      0.002531
     -0.73959     -1.33907      7.78471        -0.004299     -0.009808     -0.006934
     -0.52622     -1.04434     11.90049         0.003983      0.002107      0.000551
     -4.44228      1.95547      9.65539         0.439704      0.365468     -0.002832
      0.72596     -3.49348      7.68914         0.005497      0.000060     -0.032046
      0.84602      5.57040      6.65830         0.004021     -0.002709     -0.005975
      0.77311      1.10305      3.07071        -0.002384      0.022611     -0.064128
      0.88010     -1.86741      9.83241        -0.003698     -0.001308      0.000235
      0.87913      1.42801      6.69624        -0.006400      0.018803      0.052130
      1.47871     -4.91971      9.80397         0.007828      0.007765     -0.003136
      1.92766     -1.14900      7.53145        -0.001358     -0.015742     -0.009951
      1.95631     -0.48796      4.85290         0.116486      0.401998      0.032976
     -2.09013      1.05745     12.22379         0.003518      0.013194     -0.021288
     -5.85294     -1.32793      7.24040         0.001719      0.005439      0.000984
     -1.75061      5.95418      7.17005        -0.011347     -0.014892      0.018291
     -0.58808     -5.67929      8.27580         0.021926      0.046003     -0.114809
      3.69658      0.89747      6.61544         0.015368      0.010817      0.051977
      4.54316      3.39175      6.99056         0.005530      0.005505      0.000726
     -4.60353     -1.84030      8.14815        -0.001565     -0.008440      0.001915
     -1.87239     -0.25009      8.20114         0.008761     -0.006897     -0.003346
     -1.86747     -0.30601     11.36299         0.003475     -0.012841      0.007544
     -0.66434      5.03156      6.38621        -0.013473      0.012759      0.018170
     -0.60555      1.96130      6.47232         0.027760     -0.011331     -0.008495
     -0.56612      1.96774      3.34179         0.029504     -0.015943     -0.004111
      0.73135     -1.93511      8.22390         0.012615      0.015629      0.002029
      0.75656     -1.94232     11.43895         0.003506     -0.001729      0.002094
      0.88142     -4.99757      8.30403        -0.018116     -0.016462      0.010012
      2.09073      0.23463      3.40217         0.000344      0.010932      0.158551
      4.92804      1.87785      6.46530        -0.009589     -0.010285      0.005322
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.38351230 eV

  ML energy  without entropy=     -319.38351230  ML energy(sigma->0) =     -319.38351230

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.14033998 E(eV): -.31938351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       79  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.98530   -14.70149   -13.73301     0.43390    -1.25128    -0.38676
  in kB     -29.84066   -29.27549   -27.34693     0.86403    -2.49171    -0.77016
  external pressure =      -28.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.82 kB
  Total+kin.   -29.841     -29.275     -27.347       0.864      -2.492      -0.770
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22776      6.50073         0.000680     -0.016493     -0.149421
      0.33047     -4.11030      4.78005         0.077355      0.594946      0.073667
      1.16900     -2.47136      4.80020        -0.619678     -1.384912     -0.031315
      0.25852     -1.97988      5.15532         0.011887     -0.000710     -0.012991
      1.42779     -2.45135      3.73950        -0.020461     -0.036420      0.014034
      1.94219     -2.69011      5.53754        -0.048729     -0.042585     -0.007495
     -5.02580     -1.76396      9.71720         0.003935      0.010450      0.000251
     -4.20431     -3.37818      7.78866        -0.001821      0.004844     -0.004114
     -3.33814     -0.86413      7.87273        -0.007848      0.019279      0.009649
     -1.75660      0.13277      9.79164        -0.003117      0.011579     -0.000266
     -1.74375      1.34547      2.42601         0.001914      0.006988      0.001473
     -1.71864      1.12334      7.34675        -0.019201      0.017270      0.017121
     -1.04280      1.89670      4.89505        -0.005612      0.000443     -0.000417
     -0.78819      3.52085      6.96756        -0.015914     -0.004250      0.002561
     -0.73959     -1.33908      7.78470        -0.004343     -0.009926     -0.007027
     -0.52622     -1.04434     11.90049         0.004027      0.002125      0.000560
     -4.44199      1.95572      9.65539         0.445149      0.370112     -0.002817
      0.72597     -3.49348      7.68912         0.005552      0.000044     -0.032399
      0.84602      5.57040      6.65830         0.004049     -0.002723     -0.006028
      0.77311      1.10306      3.07067        -0.002386      0.022833     -0.064751
      0.88010     -1.86741      9.83241        -0.003742     -0.001322      0.000232
      0.87913      1.42802      6.69628        -0.006469      0.018979      0.052645
      1.47872     -4.91970      9.80397         0.007896      0.007842     -0.003166
      1.92766     -1.14901      7.53144        -0.001392     -0.015941     -0.010136
      1.95639     -0.48769      4.85292         0.117523      0.405854      0.033391
     -2.09013      1.05746     12.22377         0.003561      0.013338     -0.021503
     -5.85294     -1.32792      7.24040         0.001737      0.005494      0.001000
     -1.75062      5.95417      7.17006        -0.011471     -0.015093      0.018561
     -0.58807     -5.67926      8.27572         0.022128      0.046457     -0.115990
      3.69659      0.89748      6.61547         0.015536      0.010925      0.052509
      4.54317      3.39176      6.99056         0.005587      0.005557      0.000736
     -4.60353     -1.84030      8.14815        -0.001584     -0.008539      0.001937
     -1.87239     -0.25009      8.20114         0.008845     -0.006937     -0.003367
     -1.86746     -0.30601     11.36300         0.003516     -0.012977      0.007626
     -0.66434      5.03157      6.38622        -0.013615      0.012870      0.018359
     -0.60554      1.96130      6.47232         0.028038     -0.011442     -0.008589
     -0.56611      1.96774      3.34179         0.029797     -0.016098     -0.004160
      0.73135     -1.93510      8.22390         0.012746      0.015793      0.002034
      0.75656     -1.94232     11.43895         0.003542     -0.001752      0.002120
      0.88141     -4.99757      8.30403        -0.018299     -0.016653      0.010150
      2.09073      0.23463      3.40223         0.000349      0.011136      0.159948
      4.92804      1.87784      6.46530        -0.009668     -0.010385      0.005389
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.38628301 eV

  ML energy  without entropy=     -319.38628301  ML energy(sigma->0) =     -319.38628301

      MLFF:  cpu time      0.0098: real time      0.0175
     LOOP+:  cpu time      0.0098: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.14190583 E(eV): -.31938628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       80  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.99269   -14.71019   -13.73626     0.42545    -1.25350    -0.38730
  in kB     -29.85538   -29.29282   -27.35340     0.84722    -2.49613    -0.77125
  external pressure =      -28.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.83 kB
  Total+kin.   -29.855     -29.292     -27.353       0.847      -2.496      -0.771
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22775      6.50067         0.000742     -0.016502     -0.150664
      0.33054     -4.10977      4.78011         0.078271      0.602380      0.074390
      1.16845     -2.47259      4.80017        -0.626807     -1.400540     -0.031708
      0.25857     -1.97988      5.15528         0.012294     -0.000855     -0.013230
      1.42771     -2.45148      3.73955        -0.020809     -0.036962      0.014430
      1.94202     -2.69026      5.53751        -0.049466     -0.043114     -0.007792
     -5.02579     -1.76395      9.71720         0.003984      0.010581      0.000263
     -4.20431     -3.37818      7.78866        -0.001834      0.004889     -0.004162
     -3.33815     -0.86412      7.87273        -0.007925      0.019454      0.009733
     -1.75660      0.13278      9.79164        -0.003104      0.011652     -0.000265
     -1.74375      1.34547      2.42601         0.001943      0.007053      0.001486
     -1.71865      1.12335      7.34676        -0.019386      0.017446      0.017290
     -1.04280      1.89670      4.89505        -0.005670      0.000440     -0.000425
     -0.78820      3.52084      6.96756        -0.016089     -0.004302      0.002591
     -0.73959     -1.33909      7.78470        -0.004386     -0.010044     -0.007120
     -0.52621     -1.04434     11.90049         0.004069      0.002143      0.000569
     -4.44169      1.95597      9.65539         0.450570      0.374738     -0.002801
      0.72597     -3.49348      7.68910         0.005606      0.000028     -0.032750
      0.84603      5.57039      6.65829         0.004076     -0.002737     -0.006080
      0.77311      1.10308      3.07063        -0.002388      0.023054     -0.065370
      0.88009     -1.86741      9.83241        -0.003786     -0.001336      0.000229
      0.87912      1.42803      6.69631        -0.006537      0.019154      0.053157
      1.47872     -4.91969      9.80397         0.007964      0.007917     -0.003196
      1.92766     -1.14902      7.53144        -0.001426     -0.016140     -0.010322
      1.95647     -0.48742      4.85294         0.118547      0.409669      0.033805
     -2.09013      1.05747     12.22376         0.003604      0.013482     -0.021716
     -5.85294     -1.32792      7.24040         0.001755      0.005550      0.001015
     -1.75062      5.95416      7.17007        -0.011594     -0.015293      0.018831
     -0.58805     -5.67923      8.27564         0.022328      0.046907     -0.117162
      3.69660      0.89748      6.61551         0.015702      0.011033      0.053037
      4.54317      3.39176      6.99056         0.005643      0.005609      0.000746
     -4.60353     -1.84031      8.14815        -0.001604     -0.008638      0.001959
     -1.87238     -0.25009      8.20114         0.008928     -0.006976     -0.003386
     -1.86746     -0.30602     11.36300         0.003557     -0.013112      0.007707
     -0.66435      5.03157      6.38622        -0.013757      0.012979      0.018548
     -0.60553      1.96129      6.47232         0.028313     -0.011552     -0.008683
     -0.56610      1.96773      3.34179         0.030087     -0.016250     -0.004210
      0.73136     -1.93510      8.22390         0.012877      0.015955      0.002038
      0.75656     -1.94232     11.43895         0.003578     -0.001774      0.002146
      0.88141     -4.99758      8.30404        -0.018480     -0.016843      0.010288
      2.09073      0.23463      3.40230         0.000354      0.011341      0.161327
      4.92803      1.87784      6.46530        -0.009746     -0.010485      0.005455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.38907465 eV

  ML energy  without entropy=     -319.38907465  ML energy(sigma->0) =     -319.38907465

      MLFF:  cpu time      0.0099: real time      0.0142
     LOOP+:  cpu time      0.0099: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.14346572 E(eV): -.31938907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       81  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.00006   -14.71885   -13.73948     0.41705    -1.25569    -0.38784
  in kB     -29.87005   -29.31006   -27.35982     0.83049    -2.50050    -0.77231
  external pressure =      -28.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.85 kB
  Total+kin.   -29.870     -29.310     -27.360       0.831      -2.500      -0.772
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22775      6.50061         0.000807     -0.016501     -0.151889
      0.33060     -4.10924      4.78018         0.079181      0.609786      0.075104
      1.16790     -2.47381      4.80015        -0.633900     -1.416080     -0.032098
      0.25861     -1.97988      5.15523         0.012705     -0.001004     -0.013469
      1.42764     -2.45161      3.73960        -0.021157     -0.037505      0.014829
      1.94184     -2.69041      5.53749        -0.050205     -0.043642     -0.008092
     -5.02579     -1.76394      9.71720         0.004032      0.010713      0.000275
     -4.20431     -3.37817      7.78866        -0.001846      0.004935     -0.004209
     -3.33815     -0.86410      7.87274        -0.008001      0.019628      0.009816
     -1.75660      0.13279      9.79164        -0.003091      0.011724     -0.000263
     -1.74375      1.34548      2.42601         0.001972      0.007116      0.001499
     -1.71866      1.12336      7.34677        -0.019570      0.017622      0.017457
     -1.04280      1.89670      4.89505        -0.005727      0.000436     -0.000434
     -0.78821      3.52084      6.96757        -0.016263     -0.004354      0.002621
     -0.73960     -1.33909      7.78470        -0.004428     -0.010161     -0.007213
     -0.52621     -1.04434     11.90049         0.004112      0.002161      0.000578
     -4.44139      1.95621      9.65538         0.455971      0.379350     -0.002783
      0.72597     -3.49348      7.68908         0.005660      0.000012     -0.033100
      0.84603      5.57039      6.65829         0.004103     -0.002750     -0.006132
      0.77311      1.10309      3.07058        -0.002389      0.023272     -0.065983
      0.88009     -1.86742      9.83241        -0.003830     -0.001349      0.000226
      0.87912      1.42804      6.69635        -0.006605      0.019327      0.053664
      1.47873     -4.91969      9.80396         0.008031      0.007993     -0.003225
      1.92765     -1.14903      7.53143        -0.001460     -0.016338     -0.010509
      1.95655     -0.48715      4.85297         0.119558      0.413443      0.034218
     -2.09013      1.05748     12.22374         0.003647      0.013624     -0.021927
     -5.85294     -1.32792      7.24040         0.001773      0.005605      0.001031
     -1.75063      5.95415      7.17008        -0.011717     -0.015493      0.019101
     -0.58804     -5.67920      8.27557         0.022526      0.047352     -0.118325
      3.69661      0.89749      6.61554         0.015868      0.011140      0.053561
      4.54318      3.39176      6.99056         0.005700      0.005660      0.000757
     -4.60353     -1.84031      8.14816        -0.001624     -0.008737      0.001981
     -1.87238     -0.25009      8.20114         0.009010     -0.007014     -0.003405
     -1.86746     -0.30602     11.36300         0.003597     -0.013245      0.007787
     -0.66435      5.03158      6.38623        -0.013898      0.013087      0.018735
     -0.60552      1.96129      6.47231         0.028586     -0.011661     -0.008775
     -0.56609      1.96772      3.34179         0.030375     -0.016402     -0.004258
      0.73136     -1.93509      8.22390         0.013007      0.016116      0.002043
      0.75656     -1.94232     11.43895         0.003614     -0.001796      0.002172
      0.88140     -4.99758      8.30404        -0.018659     -0.017033      0.010425
      2.09073      0.23464      3.40236         0.000360      0.011548      0.162689
      4.92803      1.87783      6.46530        -0.009823     -0.010584      0.005522
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.39188722 eV

  ML energy  without entropy=     -319.39188722  ML energy(sigma->0) =     -319.39188722

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.14501984 E(eV): -.31939189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       82  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.00740   -14.72746   -13.74267     0.40869    -1.25786    -0.38837
  in kB     -29.88466   -29.32721   -27.36618     0.81384    -2.50482    -0.77336
  external pressure =      -28.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.86 kB
  Total+kin.   -29.885     -29.327     -27.366       0.814      -2.505      -0.773
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22774      6.50055         0.000875     -0.016491     -0.153096
      0.33067     -4.10872      4.78024         0.080085      0.617163      0.075808
      1.16736     -2.47503      4.80012        -0.640959     -1.431533     -0.032484
      0.25865     -1.97988      5.15519         0.013118     -0.001156     -0.013710
      1.42757     -2.45174      3.73965        -0.021506     -0.038049      0.015232
      1.94167     -2.69056      5.53746        -0.050945     -0.044169     -0.008393
     -5.02579     -1.76394      9.71720         0.004081      0.010843      0.000287
     -4.20431     -3.37817      7.78865        -0.001859      0.004980     -0.004256
     -3.33816     -0.86409      7.87275        -0.008077      0.019799      0.009898
     -1.75661      0.13279      9.79164        -0.003077      0.011795     -0.000262
     -1.74375      1.34548      2.42601         0.002000      0.007180      0.001513
     -1.71868      1.12337      7.34678        -0.019752      0.017796      0.017624
     -1.04281      1.89670      4.89505        -0.005784      0.000433     -0.000442
     -0.78822      3.52084      6.96757        -0.016437     -0.004405      0.002650
     -0.73960     -1.33910      7.78469        -0.004471     -0.010278     -0.007306
     -0.52621     -1.04434     11.90049         0.004155      0.002179      0.000587
     -4.44110      1.95646      9.65538         0.461353      0.383948     -0.002762
      0.72598     -3.49348      7.68906         0.005714     -0.000004     -0.033449
      0.84603      5.57039      6.65828         0.004130     -0.002764     -0.006184
      0.77311      1.10311      3.07054        -0.002389      0.023489     -0.066592
      0.88009     -1.86742      9.83241        -0.003873     -0.001363      0.000223
      0.87911      1.42806      6.69638        -0.006672      0.019499      0.054168
      1.47873     -4.91968      9.80396         0.008098      0.008068     -0.003254
      1.92765     -1.14905      7.53142        -0.001495     -0.016536     -0.010697
      1.95662     -0.48688      4.85299         0.120556      0.417176      0.034629
     -2.09013      1.05749     12.22373         0.003689      0.013766     -0.022138
     -5.85294     -1.32791      7.24040         0.001790      0.005660      0.001046
     -1.75064      5.95414      7.17010        -0.011838     -0.015693      0.019371
     -0.58802     -5.67917      8.27549         0.022721      0.047794     -0.119480
      3.69662      0.89750      6.61557         0.016032      0.011246      0.054082
      4.54318      3.39177      6.99056         0.005755      0.005711      0.000767
     -4.60353     -1.84031      8.14816        -0.001644     -0.008834      0.002004
     -1.87238     -0.25010      8.20114         0.009092     -0.007053     -0.003425
     -1.86746     -0.30603     11.36301         0.003637     -0.013377      0.007867
     -0.66436      5.03158      6.38624        -0.014039      0.013192      0.018921
     -0.60551      1.96129      6.47231         0.028857     -0.011768     -0.008867
     -0.56608      1.96772      3.34178         0.030662     -0.016554     -0.004307
      0.73137     -1.93508      8.22390         0.013136      0.016276      0.002046
      0.75656     -1.94232     11.43895         0.003649     -0.001818      0.002197
      0.88139     -4.99759      8.30405        -0.018837     -0.017221      0.010562
      2.09073      0.23464      3.40242         0.000366      0.011756      0.164034
      4.92803      1.87783      6.46531        -0.009899     -0.010682      0.005588
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.39472052 eV

  ML energy  without entropy=     -319.39472052  ML energy(sigma->0) =     -319.39472052

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.14656831 E(eV): -.31939472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       83  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.01472   -14.73603   -13.74584     0.40037    -1.26001    -0.38888
  in kB     -29.89923   -29.34427   -27.37249     0.79726    -2.50910    -0.77440
  external pressure =      -28.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.87 kB
  Total+kin.   -29.899     -29.344     -27.372       0.797      -2.509      -0.774
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22773      6.50050         0.000946     -0.016472     -0.154287
      0.33074     -4.10820      4.78031         0.080982      0.624512      0.076502
      1.16682     -2.47625      4.80009        -0.647983     -1.446900     -0.032868
      0.25870     -1.97989      5.15514         0.013535     -0.001312     -0.013952
      1.42750     -2.45187      3.73970        -0.021855     -0.038595      0.015639
      1.94150     -2.69071      5.53743        -0.051686     -0.044696     -0.008697
     -5.02579     -1.76393      9.71720         0.004129      0.010974      0.000299
     -4.20431     -3.37817      7.78865        -0.001871      0.005024     -0.004303
     -3.33816     -0.86408      7.87275        -0.008151      0.019968      0.009979
     -1.75661      0.13280      9.79164        -0.003062      0.011864     -0.000260
     -1.74375      1.34549      2.42601         0.002029      0.007242      0.001526
     -1.71869      1.12338      7.34679        -0.019932      0.017970      0.017788
     -1.04281      1.89670      4.89505        -0.005840      0.000429     -0.000450
     -0.78823      3.52083      6.96757        -0.016610     -0.004456      0.002680
     -0.73960     -1.33911      7.78469        -0.004513     -0.010394     -0.007399
     -0.52621     -1.04433     11.90049         0.004197      0.002196      0.000597
     -4.44081      1.95670      9.65538         0.466717      0.388533     -0.002740
      0.72598     -3.49348      7.68904         0.005768     -0.000021     -0.033796
      0.84603      5.57039      6.65828         0.004157     -0.002778     -0.006235
      0.77311      1.10312      3.07050        -0.002389      0.023703     -0.067196
      0.88009     -1.86742      9.83241        -0.003917     -0.001377      0.000220
      0.87911      1.42807      6.69642        -0.006739      0.019669      0.054668
      1.47874     -4.91968      9.80396         0.008163      0.008142     -0.003283
      1.92765     -1.14906      7.53142        -0.001530     -0.016733     -0.010886
      1.95670     -0.48662      4.85301         0.121542      0.420870      0.035038
     -2.09012      1.05750     12.22371         0.003731      0.013908     -0.022346
     -5.85294     -1.32791      7.24040         0.001808      0.005714      0.001061
     -1.75065      5.95413      7.17011        -0.011959     -0.015892      0.019641
     -0.58801     -5.67914      8.27541         0.022915      0.048233     -0.120626
      3.69663      0.89750      6.61561         0.016196      0.011351      0.054599
      4.54318      3.39177      6.99056         0.005811      0.005762      0.000777
     -4.60353     -1.84032      8.14816        -0.001664     -0.008931      0.002026
     -1.87237     -0.25010      8.20113         0.009173     -0.007091     -0.003444
     -1.86746     -0.30603     11.36301         0.003676     -0.013508      0.007946
     -0.66436      5.03159      6.38625        -0.014179      0.013296      0.019107
     -0.60550      1.96128      6.47231         0.029126     -0.011874     -0.008957
     -0.56607      1.96771      3.34178         0.030946     -0.016705     -0.004355
      0.73137     -1.93508      8.22390         0.013264      0.016434      0.002049
      0.75656     -1.94232     11.43895         0.003685     -0.001840      0.002222
      0.88139     -4.99760      8.30405        -0.019013     -0.017408      0.010698
      2.09073      0.23465      3.40248         0.000373      0.011967      0.165363
      4.92802      1.87783      6.46531        -0.009974     -0.010779      0.005654
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.39757454 eV

  ML energy  without entropy=     -319.39757454  ML energy(sigma->0) =     -319.39757454

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.14811133 E(eV): -.31939757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       84  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.02201   -14.74455   -13.74899     0.39209    -1.26213    -0.38940
  in kB     -29.91375   -29.36124   -27.37875     0.78077    -2.51332    -0.77541
  external pressure =      -28.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.88 kB
  Total+kin.   -29.914     -29.361     -27.379       0.781      -2.513      -0.775
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22773      6.50044         0.001020     -0.016444     -0.155461
      0.33081     -4.10767      4.78037         0.081873      0.631833      0.077187
      1.16627     -2.47746      4.80006        -0.654973     -1.462180     -0.033248
      0.25874     -1.97989      5.15509         0.013956     -0.001472     -0.014196
      1.42742     -2.45200      3.73975        -0.022205     -0.039141      0.016050
      1.94132     -2.69086      5.53740        -0.052429     -0.045221     -0.009002
     -5.02578     -1.76392      9.71720         0.004176      0.011103      0.000312
     -4.20431     -3.37816      7.78865        -0.001883      0.005068     -0.004349
     -3.33817     -0.86407      7.87276        -0.008225      0.020135      0.010059
     -1.75661      0.13281      9.79164        -0.003045      0.011932     -0.000258
     -1.74374      1.34549      2.42601         0.002057      0.007304      0.001539
     -1.71870      1.12339      7.34680        -0.020111      0.018143      0.017952
     -1.04282      1.89670      4.89505        -0.005895      0.000424     -0.000459
     -0.78824      3.52083      6.96757        -0.016782     -0.004507      0.002709
     -0.73960     -1.33911      7.78468        -0.004556     -0.010510     -0.007492
     -0.52620     -1.04433     11.90049         0.004239      0.002214      0.000606
     -4.44051      1.95695      9.65538         0.472063      0.393105     -0.002715
      0.72598     -3.49348      7.68902         0.005821     -0.000038     -0.034143
      0.84604      5.57039      6.65828         0.004182     -0.002791     -0.006285
      0.77310      1.10314      3.07045        -0.002389      0.023916     -0.067795
      0.88009     -1.86742      9.83241        -0.003960     -0.001390      0.000216
      0.87911      1.42808      6.69645        -0.006805      0.019838      0.055165
      1.47874     -4.91967      9.80396         0.008229      0.008215     -0.003311
      1.92765     -1.14907      7.53141        -0.001564     -0.016929     -0.011076
      1.95678     -0.48635      4.85303         0.122515      0.424524      0.035446
     -2.09012      1.05751     12.22370         0.003773      0.014048     -0.022553
     -5.85294     -1.32790      7.24040         0.001825      0.005768      0.001076
     -1.75066      5.95412      7.17012        -0.012079     -0.016090      0.019912
     -0.58799     -5.67911      8.27534         0.023107      0.048667     -0.121764
      3.69664      0.89751      6.61564         0.016358      0.011455      0.055112
      4.54319      3.39178      6.99056         0.005866      0.005812      0.000787
     -4.60354     -1.84032      8.14816        -0.001684     -0.009027      0.002049
     -1.87237     -0.25010      8.20113         0.009253     -0.007130     -0.003463
     -1.86746     -0.30604     11.36301         0.003715     -0.013638      0.008024
     -0.66437      5.03159      6.38625        -0.014318      0.013399      0.019291
     -0.60549      1.96128      6.47230         0.029392     -0.011979     -0.009047
     -0.56605      1.96771      3.34178         0.031228     -0.016855     -0.004402
      0.73138     -1.93507      8.22390         0.013390      0.016592      0.002052
      0.75656     -1.94232     11.43895         0.003720     -0.001862      0.002247
      0.88138     -4.99760      8.30405        -0.019188     -0.017595      0.010834
      2.09073      0.23465      3.40253         0.000380      0.012179      0.166674
      4.92802      1.87782      6.46531        -0.010048     -0.010875      0.005721
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.40044900 eV

  ML energy  without entropy=     -319.40044900  ML energy(sigma->0) =     -319.40044900

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.14964898 E(eV): -.31940045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       85  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.02928   -14.75303   -13.75211     0.38384    -1.26423    -0.38990
  in kB     -29.92823   -29.37813   -27.38496     0.76436    -2.51751    -0.77642
  external pressure =      -28.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.90 kB
  Total+kin.   -29.928     -29.378     -27.385       0.765      -2.517      -0.776
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22772      6.50038         0.001096     -0.016407     -0.156617
      0.33088     -4.10715      4.78044         0.082758      0.639126      0.077863
      1.16573     -2.47866      4.80004        -0.661929     -1.477375     -0.033626
      0.25879     -1.97990      5.15505         0.014379     -0.001635     -0.014440
      1.42735     -2.45213      3.73980        -0.022555     -0.039689      0.016464
      1.94115     -2.69101      5.53737        -0.053173     -0.045746     -0.009310
     -5.02578     -1.76392      9.71720         0.004224      0.011233      0.000324
     -4.20431     -3.37816      7.78865        -0.001894      0.005112     -0.004395
     -3.33817     -0.86405      7.87277        -0.008298      0.020299      0.010138
     -1.75661      0.13282      9.79164        -0.003028      0.011999     -0.000256
     -1.74374      1.34549      2.42602         0.002086      0.007366      0.001552
     -1.71871      1.12340      7.34682        -0.020289      0.018314      0.018114
     -1.04282      1.89670      4.89505        -0.005950      0.000420     -0.000467
     -0.78825      3.52083      6.96757        -0.016954     -0.004558      0.002738
     -0.73961     -1.33912      7.78468        -0.004597     -0.010626     -0.007585
     -0.52620     -1.04433     11.90049         0.004281      0.002231      0.000615
     -4.44022      1.95719      9.65538         0.477391      0.397664     -0.002689
      0.72599     -3.49348      7.68899         0.005874     -0.000054     -0.034488
      0.84604      5.57039      6.65827         0.004208     -0.002805     -0.006335
      0.77310      1.10315      3.07041        -0.002388      0.024126     -0.068389
      0.88008     -1.86742      9.83241        -0.004003     -0.001404      0.000212
      0.87910      1.42809      6.69648        -0.006870      0.020005      0.055658
      1.47875     -4.91967      9.80396         0.008293      0.008288     -0.003339
      1.92765     -1.14908      7.53140        -0.001600     -0.017125     -0.011267
      1.95685     -0.48609      4.85306         0.123475      0.428139      0.035852
     -2.09012      1.05752     12.22369         0.003815      0.014188     -0.022759
     -5.85293     -1.32790      7.24040         0.001843      0.005821      0.001091
     -1.75066      5.95411      7.17013        -0.012199     -0.016288      0.020183
     -0.58798     -5.67908      8.27526         0.023296      0.049098     -0.122894
      3.69665      0.89752      6.61568         0.016519      0.011559      0.055622
      4.54319      3.39178      6.99056         0.005920      0.005861      0.000797
     -4.60354     -1.84032      8.14816        -0.001703     -0.009122      0.002071
     -1.87237     -0.25010      8.20113         0.009333     -0.007170     -0.003482
     -1.86746     -0.30604     11.36301         0.003753     -0.013766      0.008101
     -0.66437      5.03160      6.38626        -0.014456      0.013499      0.019475
     -0.60548      1.96127      6.47230         0.029656     -0.012082     -0.009136
     -0.56604      1.96770      3.34178         0.031508     -0.017005     -0.004449
      0.73138     -1.93507      8.22390         0.013516      0.016748      0.002055
      0.75657     -1.94233     11.43895         0.003754     -0.001883      0.002272
      0.88137     -4.99761      8.30406        -0.019361     -0.017780      0.010969
      2.09073      0.23466      3.40259         0.000388      0.012393      0.167969
      4.92802      1.87782      6.46531        -0.010120     -0.010970      0.005787
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.40334387 eV

  ML energy  without entropy=     -319.40334387  ML energy(sigma->0) =     -319.40334387

      MLFF:  cpu time      0.0098: real time      0.0150
     LOOP+:  cpu time      0.0098: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.15118142 E(eV): -.31940334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       86  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.03653   -14.76159   -13.75522     0.37561    -1.26627    -0.39038
  in kB     -29.94266   -29.39517   -27.39115     0.74797    -2.52156    -0.77738
  external pressure =      -28.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.91 kB
  Total+kin.   -29.943     -29.395     -27.391       0.748      -2.522      -0.777
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22772      6.50032         0.001176     -0.016361     -0.157758
      0.33094     -4.10663      4.78050         0.083631      0.646364      0.078539
      1.16520     -2.47986      4.80001        -0.668851     -1.492486     -0.034000
      0.25883     -1.97990      5.15500         0.014806     -0.001802     -0.014685
      1.42728     -2.45226      3.73986        -0.022906     -0.040239      0.016882
      1.94098     -2.69116      5.53734        -0.053918     -0.046270     -0.009620
     -5.02578     -1.76391      9.71720         0.004271      0.011361      0.000337
     -4.20431     -3.37816      7.78864        -0.001906      0.005156     -0.004442
     -3.33818     -0.86404      7.87277        -0.008370      0.020462      0.010216
     -1.75661      0.13282      9.79164        -0.003009      0.012065     -0.000254
     -1.74374      1.34550      2.42602         0.002114      0.007427      0.001565
     -1.71873      1.12342      7.34683        -0.020464      0.018485      0.018275
     -1.04282      1.89670      4.89505        -0.006004      0.000415     -0.000475
     -0.78826      3.52083      6.96757        -0.017125     -0.004608      0.002767
     -0.73961     -1.33913      7.78467        -0.004639     -0.010741     -0.007677
     -0.52620     -1.04433     11.90049         0.004323      0.002248      0.000624
     -4.43993      1.95743      9.65538         0.482700      0.402209     -0.002661
      0.72599     -3.49348      7.68897         0.005927     -0.000071     -0.034831
      0.84604      5.57038      6.65827         0.004233     -0.002818     -0.006385
      0.77310      1.10317      3.07037        -0.002387      0.024335     -0.068979
      0.88008     -1.86742      9.83241        -0.004045     -0.001417      0.000208
      0.87910      1.42811      6.69652        -0.006935      0.020171      0.056147
      1.47875     -4.91966      9.80395         0.008357      0.008361     -0.003367
      1.92765     -1.14909      7.53140        -0.001635     -0.017321     -0.011459
      1.95693     -0.48583      4.85308         0.124423      0.431715      0.036257
     -2.09012      1.05752     12.22367         0.003857      0.014328     -0.022964
     -5.85293     -1.32790      7.24040         0.001860      0.005874      0.001105
     -1.75067      5.95410      7.17015        -0.012317     -0.016485      0.020454
     -0.58797     -5.67905      8.27519         0.023484      0.049525     -0.124015
      3.69666      0.89753      6.61571         0.016679      0.011662      0.056128
      4.54319      3.39178      6.99056         0.005975      0.005911      0.000807
     -4.60354     -1.84033      8.14816        -0.001723     -0.009216      0.002094
     -1.87236     -0.25011      8.20113         0.009412     -0.007209     -0.003500
     -1.86746     -0.30605     11.36302         0.003791     -0.013893      0.008177
     -0.66438      5.03160      6.38627        -0.014589      0.013625      0.019648
     -0.60547      1.96127      6.47230         0.029919     -0.012185     -0.009224
     -0.56603      1.96769      3.34178         0.031787     -0.017154     -0.004495
      0.73139     -1.93506      8.22390         0.013641      0.016902      0.002057
      0.75657     -1.94233     11.43896         0.003789     -0.001904      0.002296
      0.88137     -4.99762      8.30406        -0.019532     -0.017965      0.011104
      2.09073      0.23466      3.40265         0.000396      0.012610      0.169248
      4.92801      1.87782      6.46531        -0.010193     -0.011065      0.005852
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.40625892 eV

  ML energy  without entropy=     -319.40625892  ML energy(sigma->0) =     -319.40625892

      MLFF:  cpu time      0.0098: real time      0.0152
     LOOP+:  cpu time      0.0098: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.15270873 E(eV): -.31940626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       87  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.04374   -14.76996   -13.75828     0.36744    -1.26833    -0.39087
  in kB     -29.95703   -29.41185   -27.39727     0.73170    -2.52566    -0.77835
  external pressure =      -28.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.92 kB
  Total+kin.   -29.957     -29.411     -27.397       0.732      -2.526      -0.778
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22771      6.50027         0.001258     -0.016307     -0.158882
      0.33101     -4.10612      4.78056         0.084506      0.653603      0.079196
      1.16466     -2.48106      4.79998        -0.675737     -1.507517     -0.034370
      0.25888     -1.97991      5.15495         0.015235     -0.001973     -0.014932
      1.42720     -2.45238      3.73991        -0.023257     -0.040790      0.017304
      1.94081     -2.69131      5.53731        -0.054665     -0.046794     -0.009932
     -5.02578     -1.76390      9.71720         0.004317      0.011490      0.000350
     -4.20431     -3.37815      7.78864        -0.001918      0.005199     -0.004487
     -3.33818     -0.86403      7.87278        -0.008442      0.020623      0.010293
     -1.75662      0.13283      9.79164        -0.002990      0.012129     -0.000252
     -1.74374      1.34550      2.42602         0.002143      0.007488      0.001578
     -1.71874      1.12343      7.34684        -0.020639      0.018655      0.018435
     -1.04283      1.89670      4.89505        -0.006058      0.000410     -0.000484
     -0.78827      3.52082      6.96758        -0.017295     -0.004657      0.002796
     -0.73961     -1.33913      7.78467        -0.004680     -0.010855     -0.007770
     -0.52620     -1.04433     11.90049         0.004364      0.002265      0.000633
     -4.43964      1.95767      9.65537         0.487990      0.406740     -0.002630
      0.72600     -3.49348      7.68895         0.005980     -0.000089     -0.035174
      0.84604      5.57038      6.65826         0.004258     -0.002832     -0.006434
      0.77310      1.10318      3.07033        -0.002385      0.024541     -0.069565
      0.88008     -1.86742      9.83241        -0.004088     -0.001430      0.000204
      0.87909      1.42812      6.69655        -0.007000      0.020336      0.056633
      1.47876     -4.91966      9.80395         0.008420      0.008433     -0.003394
      1.92765     -1.14910      7.53139        -0.001671     -0.017516     -0.011652
      1.95700     -0.48557      4.85310         0.125358      0.435252      0.036660
     -2.09011      1.05753     12.22366         0.003899      0.014466     -0.023167
     -5.85293     -1.32789      7.24040         0.001877      0.005927      0.001120
     -1.75068      5.95409      7.17016        -0.012435     -0.016682      0.020725
     -0.58795     -5.67902      8.27511         0.023669      0.049949     -0.125128
      3.69668      0.89753      6.61575         0.016839      0.011764      0.056631
      4.54320      3.39179      6.99056         0.006029      0.005959      0.000817
     -4.60354     -1.84033      8.14816        -0.001743     -0.009310      0.002117
     -1.87236     -0.25011      8.20113         0.009491     -0.007247     -0.003519
     -1.86745     -0.30605     11.36302         0.003829     -0.014018      0.008253
     -0.66438      5.03161      6.38627        -0.014726      0.013723      0.019830
     -0.60546      1.96126      6.47229         0.030179     -0.012286     -0.009311
     -0.56602      1.96769      3.34178         0.032062     -0.017299     -0.004543
      0.73139     -1.93506      8.22391         0.013765      0.017056      0.002059
      0.75657     -1.94233     11.43896         0.003823     -0.001926      0.002320
      0.88136     -4.99762      8.30406        -0.019702     -0.018148      0.011238
      2.09073      0.23466      3.40271         0.000404      0.012827      0.170511
      4.92801      1.87781      6.46532        -0.010264     -0.011158      0.005918
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.40919406 eV

  ML energy  without entropy=     -319.40919406  ML energy(sigma->0) =     -319.40919406

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.15423106 E(eV): -.31940919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       88  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.05093   -14.77829   -13.76133     0.35931    -1.27037    -0.39134
  in kB     -29.97135   -29.42843   -27.40333     0.71549    -2.52973    -0.77929
  external pressure =      -28.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.93 kB
  Total+kin.   -29.971     -29.428     -27.403       0.716      -2.530      -0.779
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22770      6.50021         0.001343     -0.016244     -0.159989
      0.33108     -4.10560      4.78063         0.085375      0.660814      0.079845
      1.16412     -2.48225      4.79995        -0.682588     -1.522468     -0.034736
      0.25893     -1.97991      5.15490         0.015668     -0.002147     -0.015179
      1.42713     -2.45251      3.73996        -0.023609     -0.041342      0.017728
      1.94063     -2.69146      5.53728        -0.055413     -0.047316     -0.010246
     -5.02577     -1.76390      9.71720         0.004364      0.011618      0.000363
     -4.20432     -3.37815      7.78864        -0.001929      0.005242     -0.004533
     -3.33819     -0.86402      7.87278        -0.008513      0.020781      0.010368
     -1.75662      0.13284      9.79164        -0.002970      0.012193     -0.000250
     -1.74374      1.34551      2.42602         0.002171      0.007548      0.001591
     -1.71875      1.12344      7.34685        -0.020812      0.018824      0.018593
     -1.04283      1.89670      4.89505        -0.006111      0.000404     -0.000492
     -0.78828      3.52082      6.96758        -0.017464     -0.004706      0.002825
     -0.73962     -1.33914      7.78466        -0.004721     -0.010970     -0.007862
     -0.52619     -1.04433     11.90049         0.004405      0.002282      0.000642
     -4.43935      1.95791      9.65537         0.493262      0.411256     -0.002598
      0.72600     -3.49348      7.68893         0.006032     -0.000106     -0.035515
      0.84605      5.57038      6.65826         0.004283     -0.002845     -0.006483
      0.77310      1.10320      3.07029        -0.002382      0.024746     -0.070145
      0.88008     -1.86742      9.83241        -0.004130     -0.001444      0.000200
      0.87909      1.42813      6.69659        -0.007064      0.020499      0.057115
      1.47876     -4.91965      9.80395         0.008483      0.008504     -0.003421
      1.92765     -1.14911      7.53138        -0.001706     -0.017710     -0.011845
      1.95708     -0.48531      4.85312         0.126281      0.438751      0.037062
     -2.09011      1.05754     12.22365         0.003940      0.014605     -0.023368
     -5.85293     -1.32789      7.24040         0.001894      0.005979      0.001134
     -1.75068      5.95408      7.17017        -0.012553     -0.016879      0.020997
     -0.58794     -5.67899      8.27504         0.023852      0.050369     -0.126233
      3.69669      0.89754      6.61578         0.016997      0.011866      0.057131
      4.54320      3.39179      6.99056         0.006082      0.006008      0.000827
     -4.60354     -1.84033      8.14816        -0.001763     -0.009403      0.002139
     -1.87236     -0.25011      8.20113         0.009569     -0.007286     -0.003537
     -1.86745     -0.30606     11.36302         0.003866     -0.014142      0.008328
     -0.66439      5.03161      6.38628        -0.014863      0.013820      0.020010
     -0.60545      1.96126      6.47229         0.030437     -0.012386     -0.009397
     -0.56601      1.96768      3.34177         0.032334     -0.017439     -0.004591
      0.73140     -1.93505      8.22391         0.013887      0.017208      0.002061
      0.75657     -1.94233     11.43896         0.003857     -0.001947      0.002345
      0.88135     -4.99763      8.30407        -0.019870     -0.018331      0.011372
      2.09073      0.23467      3.40277         0.000413      0.013047      0.171758
      4.92801      1.87781      6.46532        -0.010334     -0.011251      0.005984
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.41214914 eV

  ML energy  without entropy=     -319.41214914  ML energy(sigma->0) =     -319.41214914

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.15574851 E(eV): -.31941215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       89  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.05809   -14.78656   -13.76435     0.35120    -1.27240    -0.39181
  in kB     -29.98561   -29.44491   -27.40934     0.69935    -2.53377    -0.78022
  external pressure =      -28.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.95 kB
  Total+kin.   -29.985     -29.444     -27.409       0.700      -2.534      -0.780
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22770      6.50016         0.001430     -0.016174     -0.161081
      0.33114     -4.10508      4.78069         0.086238      0.667998      0.080486
      1.16359     -2.48344      4.79993        -0.689403     -1.537340     -0.035098
      0.25898     -1.97992      5.15486         0.016103     -0.002325     -0.015428
      1.42706     -2.45264      3.74002        -0.023962     -0.041896      0.018156
      1.94046     -2.69161      5.53725        -0.056162     -0.047838     -0.010562
     -5.02577     -1.76389      9.71720         0.004410      0.011745      0.000377
     -4.20432     -3.37815      7.78864        -0.001940      0.005285     -0.004579
     -3.33819     -0.86400      7.87279        -0.008583      0.020938      0.010443
     -1.75662      0.13285      9.79164        -0.002948      0.012255     -0.000247
     -1.74374      1.34551      2.42602         0.002199      0.007608      0.001604
     -1.71876      1.12345      7.34686        -0.020983      0.018992      0.018750
     -1.04283      1.89670      4.89505        -0.006163      0.000398     -0.000500
     -0.78829      3.52082      6.96758        -0.017633     -0.004755      0.002853
     -0.73962     -1.33915      7.78466        -0.004762     -0.011084     -0.007954
     -0.52619     -1.04433     11.90049         0.004446      0.002299      0.000652
     -4.43906      1.95816      9.65537         0.498515      0.415759     -0.002564
      0.72600     -3.49348      7.68891         0.006084     -0.000123     -0.035856
      0.84605      5.57038      6.65826         0.004307     -0.002859     -0.006531
      0.77310      1.10321      3.07025        -0.002380      0.024948     -0.070722
      0.88007     -1.86742      9.83241        -0.004173     -0.001457      0.000196
      0.87908      1.42814      6.69662        -0.007127      0.020661      0.057595
      1.47877     -4.91965      9.80395         0.008545      0.008575     -0.003447
      1.92765     -1.14912      7.53138        -0.001742     -0.017904     -0.012040
      1.95715     -0.48505      4.85314         0.127192      0.442211      0.037462
     -2.09011      1.05755     12.22363         0.003981      0.014742     -0.023568
     -5.85293     -1.32789      7.24040         0.001910      0.006031      0.001149
     -1.75069      5.95407      7.17018        -0.012669     -0.017075      0.021268
     -0.58792     -5.67896      8.27497         0.024034      0.050785     -0.127330
      3.69670      0.89755      6.61581         0.017154      0.011967      0.057627
      4.54320      3.39179      6.99056         0.006136      0.006056      0.000837
     -4.60354     -1.84033      8.14816        -0.001783     -0.009495      0.002162
     -1.87235     -0.25011      8.20113         0.009647     -0.007324     -0.003554
     -1.86745     -0.30606     11.36303         0.003903     -0.014265      0.008402
     -0.66439      5.03162      6.38629        -0.014998      0.013916      0.020189
     -0.60544      1.96126      6.47229         0.030693     -0.012484     -0.009482
     -0.56600      1.96768      3.34177         0.032602     -0.017576     -0.004640
      0.73140     -1.93504      8.22391         0.014009      0.017359      0.002062
      0.75657     -1.94233     11.43896         0.003891     -0.001968      0.002369
      0.88135     -4.99763      8.30407        -0.020037     -0.018513      0.011505
      2.09073      0.23467      3.40282         0.000423      0.013269      0.172990
      4.92800      1.87780      6.46532        -0.010403     -0.011343      0.006049
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.41512405 eV

  ML energy  without entropy=     -319.41512405  ML energy(sigma->0) =     -319.41512405

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.15726120 E(eV): -.31941512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       90  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.06523   -14.79481   -13.76735     0.34312    -1.27442    -0.39226
  in kB     -29.99983   -29.46132   -27.41531     0.68326    -2.53778    -0.78113
  external pressure =      -28.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.96 kB
  Total+kin.   -30.000     -29.461     -27.415       0.683      -2.538      -0.781
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22769      6.50010         0.001518     -0.016101     -0.162159
      0.33121     -4.10457      4.78075         0.087098      0.675159      0.081120
      1.16306     -2.48463      4.79990        -0.696184     -1.552133     -0.035456
      0.25903     -1.97993      5.15481         0.016541     -0.002507     -0.015678
      1.42698     -2.45277      3.74008        -0.024315     -0.042451      0.018588
      1.94029     -2.69175      5.53722        -0.056912     -0.048360     -0.010879
     -5.02577     -1.76388      9.71720         0.004455      0.011872      0.000391
     -4.20432     -3.37814      7.78863        -0.001951      0.005327     -0.004624
     -3.33820     -0.86399      7.87280        -0.008653      0.021092      0.010516
     -1.75662      0.13285      9.79164        -0.002926      0.012316     -0.000245
     -1.74374      1.34552      2.42602         0.002227      0.007667      0.001616
     -1.71878      1.12346      7.34687        -0.021153      0.019159      0.018907
     -1.04284      1.89670      4.89505        -0.006215      0.000392     -0.000508
     -0.78830      3.52081      6.96758        -0.017801     -0.004803      0.002882
     -0.73962     -1.33915      7.78465        -0.004803     -0.011197     -0.008047
     -0.52619     -1.04433     11.90049         0.004487      0.002316      0.000661
     -4.43877      1.95840      9.65537         0.503749      0.420249     -0.002528
      0.72601     -3.49348      7.68889         0.006136     -0.000141     -0.036195
      0.84605      5.57038      6.65825         0.004331     -0.002872     -0.006579
      0.77310      1.10322      3.07021        -0.002376      0.025149     -0.071294
      0.88007     -1.86742      9.83241        -0.004215     -0.001470      0.000191
      0.87908      1.42815      6.69665        -0.007190      0.020821      0.058070
      1.47877     -4.91964      9.80395         0.008606      0.008645     -0.003474
      1.92765     -1.14913      7.53137        -0.001778     -0.018098     -0.012236
      1.95723     -0.48480      4.85316         0.128090      0.445633      0.037861
     -2.09011      1.05756     12.22362         0.004023      0.014879     -0.023767
     -5.85293     -1.32788      7.24041         0.001927      0.006082      0.001163
     -1.75070      5.95406      7.17020        -0.012785     -0.017270      0.021540
     -0.58791     -5.67893      8.27489         0.024213      0.051198     -0.128419
      3.69670      0.89755      6.61585         0.017311      0.012067      0.058121
      4.54321      3.39180      6.99056         0.006189      0.006103      0.000847
     -4.60354     -1.84034      8.14816        -0.001803     -0.009587      0.002185
     -1.87235     -0.25012      8.20113         0.009723     -0.007361     -0.003572
     -1.86745     -0.30607     11.36303         0.003939     -0.014387      0.008475
     -0.66440      5.03162      6.38629        -0.015133      0.014013      0.020367
     -0.60543      1.96125      6.47228         0.030947     -0.012582     -0.009566
     -0.56599      1.96767      3.34177         0.032867     -0.017708     -0.004690
      0.73141     -1.93504      8.22391         0.014131      0.017509      0.002063
      0.75657     -1.94233     11.43896         0.003925     -0.001988      0.002392
      0.88134     -4.99764      8.30408        -0.020202     -0.018694      0.011637
      2.09074      0.23468      3.40288         0.000433      0.013492      0.174206
      4.92800      1.87780      6.46532        -0.010471     -0.011434      0.006115
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.41811867 eV

  ML energy  without entropy=     -319.41811867  ML energy(sigma->0) =     -319.41811867

      MLFF:  cpu time      0.0098: real time      0.0156
     LOOP+:  cpu time      0.0098: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.15876924 E(eV): -.31941812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       91  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.07235   -14.80302   -13.77032     0.33506    -1.27643    -0.39272
  in kB     -30.01400   -29.47768   -27.42124     0.66721    -2.54179    -0.78202
  external pressure =      -28.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.97 kB
  Total+kin.   -30.014     -29.477     -27.421       0.667      -2.542      -0.782
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22769      6.50005         0.001606     -0.016025     -0.163224
      0.33128     -4.10406      4.78081         0.087955      0.682299      0.081749
      1.16253     -2.48581      4.79987        -0.702930     -1.566848     -0.035810
      0.25908     -1.97993      5.15476         0.016983     -0.002693     -0.015928
      1.42691     -2.45290      3.74013        -0.024669     -0.043007      0.019023
      1.94011     -2.69190      5.53719        -0.057664     -0.048881     -0.011199
     -5.02577     -1.76388      9.71720         0.004500      0.011998      0.000404
     -4.20432     -3.37814      7.78863        -0.001962      0.005369     -0.004669
     -3.33820     -0.86398      7.87280        -0.008722      0.021244      0.010589
     -1.75662      0.13286      9.79164        -0.002903      0.012377     -0.000242
     -1.74373      1.34552      2.42602         0.002255      0.007726      0.001629
     -1.71879      1.12347      7.34688        -0.021321      0.019325      0.019061
     -1.04284      1.89670      4.89505        -0.006266      0.000385     -0.000517
     -0.78831      3.52081      6.96758        -0.017969     -0.004851      0.002911
     -0.73962     -1.33916      7.78465        -0.004843     -0.011310     -0.008139
     -0.52619     -1.04432     11.90049         0.004527      0.002332      0.000670
     -4.43849      1.95864      9.65537         0.508966      0.424725     -0.002490
      0.72601     -3.49348      7.68887         0.006188     -0.000159     -0.036533
      0.84605      5.57038      6.65825         0.004354     -0.002886     -0.006627
      0.77309      1.10324      3.07017        -0.002373      0.025348     -0.071861
      0.88007     -1.86742      9.83242        -0.004257     -0.001483      0.000186
      0.87908      1.42817      6.69669        -0.007253      0.020981      0.058543
      1.47878     -4.91964      9.80394         0.008667      0.008715     -0.003500
      1.92764     -1.14914      7.53136        -0.001814     -0.018290     -0.012433
      1.95730     -0.48454      4.85319         0.128976      0.449018      0.038259
     -2.09010      1.05757     12.22360         0.004064      0.015016     -0.023965
     -5.85293     -1.32788      7.24041         0.001944      0.006134      0.001177
     -1.75071      5.95405      7.17021        -0.012900     -0.017465      0.021813
     -0.58790     -5.67890      8.27482         0.024391      0.051608     -0.129500
      3.69671      0.89756      6.61588         0.017466      0.012167      0.058611
      4.54321      3.39180      6.99056         0.006241      0.006151      0.000856
     -4.60354     -1.84034      8.14816        -0.001823     -0.009678      0.002208
     -1.87235     -0.25012      8.20113         0.009799     -0.007398     -0.003589
     -1.86745     -0.30607     11.36303         0.003975     -0.014507      0.008548
     -0.66440      5.03162      6.38630        -0.015268      0.014109      0.020544
     -0.60542      1.96125      6.47228         0.031199     -0.012678     -0.009649
     -0.56598      1.96766      3.34177         0.033129     -0.017835     -0.004741
      0.73141     -1.93503      8.22391         0.014251      0.017657      0.002064
      0.75657     -1.94233     11.43896         0.003958     -0.002009      0.002416
      0.88133     -4.99765      8.30408        -0.020366     -0.018874      0.011769
      2.09074      0.23468      3.40294         0.000444      0.013718      0.175406
      4.92800      1.87780      6.46532        -0.010538     -0.011524      0.006180
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.42113287 eV

  ML energy  without entropy=     -319.42113287  ML energy(sigma->0) =     -319.42113287

      MLFF:  cpu time      0.0111: real time      0.0124
     LOOP+:  cpu time      0.0110: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.16027273 E(eV): -.31942113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       92  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.07945   -14.81122   -13.77328     0.32702    -1.27843    -0.39316
  in kB     -30.02813   -29.49401   -27.42713     0.65121    -2.54577    -0.78291
  external pressure =      -28.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.98 kB
  Total+kin.   -30.028     -29.494     -27.427       0.651      -2.546      -0.783
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22768      6.49999         0.001694     -0.015947     -0.164276
      0.33134     -4.10354      4.78087         0.088808      0.689417      0.082371
      1.16200     -2.48698      4.79985        -0.709642     -1.581481     -0.036161
      0.25913     -1.97994      5.15471         0.017427     -0.002882     -0.016180
      1.42683     -2.45303      3.74019        -0.025023     -0.043565      0.019461
      1.93994     -2.69205      5.53715        -0.058416     -0.049402     -0.011520
     -5.02576     -1.76387      9.71720         0.004545      0.012124      0.000418
     -4.20432     -3.37814      7.78863        -0.001972      0.005411     -0.004714
     -3.33821     -0.86397      7.87281        -0.008790      0.021395      0.010660
     -1.75662      0.13287      9.79164        -0.002879      0.012436     -0.000240
     -1.74373      1.34553      2.42602         0.002283      0.007784      0.001642
     -1.71880      1.12348      7.34689        -0.021488      0.019491      0.019215
     -1.04284      1.89670      4.89505        -0.006316      0.000378     -0.000525
     -0.78832      3.52081      6.96758        -0.018136     -0.004899      0.002939
     -0.73963     -1.33916      7.78464        -0.004883     -0.011423     -0.008231
     -0.52618     -1.04432     11.90050         0.004568      0.002348      0.000679
     -4.43820      1.95888      9.65537         0.514165      0.429187     -0.002451
      0.72601     -3.49348      7.68885         0.006240     -0.000177     -0.036870
      0.84606      5.57037      6.65825         0.004378     -0.002899     -0.006674
      0.77309      1.10325      3.07012        -0.002368      0.025546     -0.072425
      0.88007     -1.86743      9.83242        -0.004299     -0.001496      0.000182
      0.87907      1.42818      6.69672        -0.007315      0.021139      0.059012
      1.47878     -4.91963      9.80394         0.008727      0.008784     -0.003525
      1.92764     -1.14915      7.53135        -0.001851     -0.018483     -0.012630
      1.95737     -0.48429      4.85321         0.129850      0.452365      0.038655
     -2.09010      1.05758     12.22359         0.004105      0.015152     -0.024161
     -5.85293     -1.32788      7.24041         0.001960      0.006184      0.001190
     -1.75071      5.95404      7.17022        -0.013014     -0.017659      0.022085
     -0.58788     -5.67887      8.27475         0.024566      0.052014     -0.130574
      3.69672      0.89757      6.61591         0.017621      0.012266      0.059098
      4.54322      3.39180      6.99056         0.006294      0.006197      0.000866
     -4.60354     -1.84034      8.14816        -0.001843     -0.009768      0.002232
     -1.87234     -0.25012      8.20112         0.009875     -0.007435     -0.003606
     -1.86745     -0.30608     11.36303         0.004010     -0.014626      0.008620
     -0.66441      5.03163      6.38631        -0.015401      0.014204      0.020719
     -0.60541      1.96124      6.47228         0.031448     -0.012773     -0.009731
     -0.56597      1.96766      3.34177         0.033390     -0.017962     -0.004791
      0.73141     -1.93503      8.22391         0.014370      0.017805      0.002064
      0.75657     -1.94233     11.43896         0.003991     -0.002029      0.002439
      0.88133     -4.99765      8.30408        -0.020529     -0.019053      0.011901
      2.09074      0.23469      3.40300         0.000455      0.013945      0.176592
      4.92799      1.87779      6.46533        -0.010604     -0.011613      0.006245
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.42416653 eV

  ML energy  without entropy=     -319.42416653  ML energy(sigma->0) =     -319.42416653

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.16177176 E(eV): -.31942417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       93  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.08653   -14.81946   -13.77623     0.31904    -1.28040    -0.39361
  in kB     -30.04224   -29.51041   -27.43300     0.63531    -2.54970    -0.78381
  external pressure =      -29.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.00 kB
  Total+kin.   -30.042     -29.510     -27.433       0.636      -2.550      -0.784
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22768      6.49994         0.001783     -0.015866     -0.165315
      0.33141     -4.10303      4.78093         0.089657      0.696512      0.082987
      1.16148     -2.48816      4.79982        -0.716326     -1.596022     -0.036513
      0.25918     -1.97995      5.15467         0.017874     -0.003076     -0.016433
      1.42676     -2.45316      3.74025        -0.025378     -0.044125      0.019903
      1.93977     -2.69219      5.53712        -0.059170     -0.049922     -0.011842
     -5.02576     -1.76386      9.71720         0.004590      0.012249      0.000433
     -4.20432     -3.37814      7.78863        -0.001983      0.005453     -0.004759
     -3.33821     -0.86396      7.87281        -0.008857      0.021543      0.010730
     -1.75663      0.13287      9.79164        -0.002854      0.012494     -0.000237
     -1.74373      1.34553      2.42602         0.002311      0.007842      0.001654
     -1.71881      1.12349      7.34690        -0.021654      0.019655      0.019368
     -1.04285      1.89670      4.89505        -0.006366      0.000371     -0.000533
     -0.78833      3.52081      6.96759        -0.018302     -0.004946      0.002967
     -0.73963     -1.33917      7.78464        -0.004923     -0.011535     -0.008323
     -0.52618     -1.04432     11.90050         0.004608      0.002365      0.000688
     -4.43791      1.95911      9.65537         0.519346      0.433637     -0.002409
      0.72602     -3.49348      7.68883         0.006291     -0.000194     -0.037207
      0.84606      5.57037      6.65824         0.004400     -0.002913     -0.006720
      0.77309      1.10327      3.07008        -0.002364      0.025741     -0.072984
      0.88006     -1.86743      9.83242        -0.004340     -0.001509      0.000177
      0.87907      1.42819      6.69675        -0.007377      0.021295      0.059479
      1.47879     -4.91963      9.80394         0.008787      0.008853     -0.003551
      1.92764     -1.14916      7.53135        -0.001887     -0.018674     -0.012829
      1.95744     -0.48404      4.85323         0.130713      0.455675      0.039050
     -2.09010      1.05758     12.22358         0.004146      0.015287     -0.024356
     -5.85293     -1.32787      7.24041         0.001976      0.006235      0.001204
     -1.75072      5.95403      7.17023        -0.013128     -0.017854      0.022358
     -0.58787     -5.67884      8.27467         0.024740      0.052417     -0.131640
      3.69673      0.89757      6.61595         0.017775      0.012365      0.059581
      4.54322      3.39181      6.99056         0.006346      0.006244      0.000876
     -4.60354     -1.84035      8.14816        -0.001863     -0.009857      0.002255
     -1.87234     -0.25012      8.20112         0.009950     -0.007471     -0.003623
     -1.86745     -0.30608     11.36304         0.004045     -0.014743      0.008691
     -0.66441      5.03163      6.38631        -0.015534      0.014300      0.020893
     -0.60540      1.96124      6.47227         0.031696     -0.012867     -0.009812
     -0.56596      1.96765      3.34177         0.033652     -0.018099     -0.004838
      0.73142     -1.93502      8.22391         0.014489      0.017951      0.002064
      0.75658     -1.94233     11.43896         0.004024     -0.002049      0.002463
      0.88132     -4.99766      8.30409        -0.020690     -0.019231      0.012031
      2.09074      0.23469      3.40305         0.000466      0.014174      0.177762
      4.92799      1.87779      6.46533        -0.010670     -0.011702      0.006310
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.42721952 eV

  ML energy  without entropy=     -319.42721952  ML energy(sigma->0) =     -319.42721952

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.16326645 E(eV): -.31942722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       94  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.09360   -14.82773   -13.77916     0.31110    -1.28235    -0.39406
  in kB     -30.05632   -29.52687   -27.43884     0.61950    -2.55357    -0.78470
  external pressure =      -29.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.01 kB
  Total+kin.   -30.056     -29.526     -27.439       0.620      -2.554      -0.785
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22767      6.49988         0.001871     -0.015783     -0.166340
      0.33147     -4.10252      4.78100         0.090503      0.703585      0.083596
      1.16095     -2.48933      4.79979        -0.722980     -1.610472     -0.036865
      0.25923     -1.97996      5.15462         0.018324     -0.003273     -0.016687
      1.42669     -2.45329      3.74030        -0.025734     -0.044686      0.020347
      1.93959     -2.69234      5.53708        -0.059925     -0.050442     -0.012167
     -5.02576     -1.76385      9.71720         0.004635      0.012374      0.000447
     -4.20432     -3.37813      7.78862        -0.001993      0.005494     -0.004803
     -3.33822     -0.86394      7.87282        -0.008924      0.021689      0.010799
     -1.75663      0.13288      9.79164        -0.002828      0.012550     -0.000235
     -1.74373      1.34553      2.42602         0.002339      0.007899      0.001667
     -1.71882      1.12350      7.34691        -0.021818      0.019819      0.019519
     -1.04285      1.89670      4.89505        -0.006416      0.000364     -0.000541
     -0.78834      3.52080      6.96759        -0.018467     -0.004993      0.002995
     -0.73963     -1.33918      7.78464        -0.004962     -0.011648     -0.008415
     -0.52618     -1.04432     11.90050         0.004648      0.002381      0.000697
     -4.43763      1.95935      9.65536         0.524511      0.438073     -0.002366
      0.72602     -3.49348      7.68881         0.006343     -0.000212     -0.037542
      0.84606      5.57037      6.65824         0.004423     -0.002927     -0.006767
      0.77309      1.10328      3.07004        -0.002359      0.025935     -0.073539
      0.88006     -1.86743      9.83242        -0.004382     -0.001522      0.000171
      0.87906      1.42820      6.69678        -0.007438      0.021451      0.059942
      1.47879     -4.91962      9.80394         0.008846      0.008921     -0.003576
      1.92764     -1.14917      7.53134        -0.001924     -0.018866     -0.013029
      1.95752     -0.48378      4.85325         0.131563      0.458948      0.039443
     -2.09010      1.05759     12.22356         0.004187      0.015422     -0.024549
     -5.85292     -1.32787      7.24041         0.001993      0.006285      0.001218
     -1.75073      5.95402      7.17024        -0.013241     -0.018047      0.022632
     -0.58785     -5.67881      8.27460         0.024911      0.052817     -0.132698
      3.69674      0.89758      6.61598         0.017927      0.012462      0.060062
      4.54322      3.39181      6.99057         0.006398      0.006290      0.000885
     -4.60354     -1.84035      8.14816        -0.001883     -0.009946      0.002278
     -1.87234     -0.25013      8.20112         0.010024     -0.007507     -0.003639
     -1.86745     -0.30609     11.36304         0.004079     -0.014859      0.008761
     -0.66442      5.03164      6.38632        -0.015666      0.014395      0.021067
     -0.60539      1.96124      6.47227         0.031942     -0.012960     -0.009893
     -0.56595      1.96765      3.34177         0.033917     -0.018246     -0.004881
      0.73142     -1.93502      8.22391         0.014606      0.018097      0.002064
      0.75658     -1.94233     11.43896         0.004057     -0.002070      0.002486
      0.88131     -4.99766      8.30409        -0.020849     -0.019408      0.012161
      2.09074      0.23469      3.40311         0.000478      0.014404      0.178917
      4.92799      1.87779      6.46533        -0.010734     -0.011789      0.006375
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.43029169 eV

  ML energy  without entropy=     -319.43029169  ML energy(sigma->0) =     -319.43029169

      MLFF:  cpu time      0.0103: real time      0.0130
     LOOP+:  cpu time      0.0103: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.16475686 E(eV): -.31943029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       95  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.10066   -14.83603   -13.78209     0.30321    -1.28426    -0.39451
  in kB     -30.07037   -29.54341   -27.44466     0.60378    -2.55739    -0.78560
  external pressure =      -29.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.02 kB
  Total+kin.   -30.070     -29.543     -27.445       0.604      -2.557      -0.786
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22767      6.49983         0.001960     -0.015697     -0.167353
      0.33154     -4.10201      4.78106         0.091344      0.710634      0.084200
      1.16043     -2.49049      4.79977        -0.729604     -1.624829     -0.037218
      0.25928     -1.97997      5.15457         0.018776     -0.003474     -0.016942
      1.42661     -2.45342      3.74036        -0.026090     -0.045248      0.020795
      1.93942     -2.69249      5.53705        -0.060681     -0.050961     -0.012493
     -5.02576     -1.76385      9.71720         0.004679      0.012499      0.000462
     -4.20432     -3.37813      7.78862        -0.002003      0.005535     -0.004848
     -3.33822     -0.86393      7.87283        -0.008990      0.021834      0.010868
     -1.75663      0.13289      9.79164        -0.002801      0.012606     -0.000232
     -1.74373      1.34554      2.42602         0.002367      0.007956      0.001679
     -1.71884      1.12351      7.34692        -0.021981      0.019982      0.019670
     -1.04285      1.89670      4.89505        -0.006464      0.000356     -0.000549
     -0.78836      3.52080      6.96759        -0.018632     -0.005040      0.003024
     -0.73963     -1.33918      7.78463        -0.005001     -0.011759     -0.008507
     -0.52618     -1.04432     11.90050         0.004687      0.002397      0.000706
     -4.43734      1.95959      9.65536         0.529657      0.442497     -0.002320
      0.72602     -3.49348      7.68879         0.006394     -0.000230     -0.037876
      0.84606      5.57037      6.65823         0.004445     -0.002940     -0.006812
      0.77309      1.10330      3.07000        -0.002354      0.026127     -0.074090
      0.88006     -1.86743      9.83242        -0.004423     -0.001535      0.000166
      0.87906      1.42821      6.69682        -0.007498      0.021605      0.060402
      1.47880     -4.91962      9.80394         0.008904      0.008989     -0.003600
      1.92764     -1.14918      7.53133        -0.001961     -0.019056     -0.013229
      1.95759     -0.48354      4.85327         0.132401      0.462184      0.039835
     -2.09010      1.05760     12.22355         0.004227      0.015556     -0.024742
     -5.85292     -1.32787      7.24041         0.002009      0.006334      0.001231
     -1.75074      5.95401      7.17026        -0.013354     -0.018240      0.022905
     -0.58784     -5.67878      8.27453         0.025081      0.053213     -0.133749
      3.69675      0.89759      6.61601         0.018079      0.012560      0.060540
      4.54323      3.39181      6.99057         0.006449      0.006335      0.000895
     -4.60354     -1.84035      8.14817        -0.001904     -0.010033      0.002302
     -1.87233     -0.25013      8.20112         0.010097     -0.007543     -0.003655
     -1.86744     -0.30609     11.36304         0.004113     -0.014974      0.008831
     -0.66442      5.03164      6.38633        -0.015797      0.014489      0.021238
     -0.60538      1.96123      6.47227         0.032185     -0.013052     -0.009972
     -0.56594      1.96764      3.34176         0.034184     -0.018403     -0.004920
      0.73143     -1.93501      8.22391         0.014723      0.018241      0.002063
      0.75658     -1.94233     11.43896         0.004089     -0.002090      0.002509
      0.88131     -4.99767      8.30409        -0.021007     -0.019584      0.012291
      2.09074      0.23470      3.40316         0.000491      0.014637      0.180058
      4.92798      1.87778      6.46533        -0.010797     -0.011876      0.006440
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.43338289 eV

  ML energy  without entropy=     -319.43338289  ML energy(sigma->0) =     -319.43338289

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.16624308 E(eV): -.31943338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       96  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.10770   -14.84436   -13.78499     0.29536    -1.28615    -0.39497
  in kB     -30.08440   -29.56001   -27.45045     0.58816    -2.56115    -0.78651
  external pressure =      -29.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.03 kB
  Total+kin.   -30.084     -29.560     -27.450       0.588      -2.561      -0.787
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22766      6.49978         0.002050     -0.015609     -0.168353
      0.33161     -4.10151      4.78112         0.092180      0.717661      0.084798
      1.15991     -2.49165      4.79974        -0.736199     -1.639095     -0.037571
      0.25934     -1.97998      5.15452         0.019230     -0.003678     -0.017197
      1.42654     -2.45355      3.74042        -0.026446     -0.045812      0.021245
      1.93925     -2.69263      5.53701        -0.061438     -0.051480     -0.012821
     -5.02575     -1.76384      9.71720         0.004722      0.012622      0.000477
     -4.20432     -3.37813      7.78862        -0.002013      0.005575     -0.004892
     -3.33823     -0.86392      7.87283        -0.009056      0.021976      0.010935
     -1.75663      0.13289      9.79164        -0.002773      0.012661     -0.000229
     -1.74373      1.34554      2.42603         0.002395      0.008013      0.001692
     -1.71885      1.12352      7.34693        -0.022142      0.020144      0.019819
     -1.04286      1.89670      4.89505        -0.006512      0.000348     -0.000557
     -0.78837      3.52080      6.96759        -0.018797     -0.005086      0.003052
     -0.73964     -1.33919      7.78463        -0.005040     -0.011871     -0.008599
     -0.52617     -1.04432     11.90050         0.004727      0.002412      0.000716
     -4.43706      1.95983      9.65536         0.534787      0.446908     -0.002273
      0.72603     -3.49348      7.68877         0.006445     -0.000249     -0.038209
      0.84607      5.57037      6.65823         0.004467     -0.002954     -0.006858
      0.77309      1.10331      3.06996        -0.002348      0.026317     -0.074637
      0.88006     -1.86743      9.83242        -0.004465     -0.001548      0.000161
      0.87906      1.42822      6.69685        -0.007559      0.021758      0.060858
      1.47880     -4.91961      9.80393         0.008962      0.009056     -0.003625
      1.92764     -1.14919      7.53133        -0.001998     -0.019246     -0.013431
      1.95766     -0.48329      4.85329         0.133227      0.465383      0.040225
     -2.09009      1.05761     12.22354         0.004268      0.015690     -0.024933
     -5.85292     -1.32786      7.24041         0.002025      0.006383      0.001244
     -1.75074      5.95400      7.17027        -0.013466     -0.018433      0.023179
     -0.58783     -5.67875      8.27446         0.025249      0.053606     -0.134793
      3.69676      0.89759      6.61604         0.018230      0.012656      0.061015
      4.54323      3.39182      6.99057         0.006500      0.006381      0.000904
     -4.60354     -1.84036      8.14817        -0.001924     -0.010121      0.002325
     -1.87233     -0.25013      8.20112         0.010170     -0.007577     -0.003671
     -1.86744     -0.30610     11.36304         0.004147     -0.015088      0.008900
     -0.66443      5.03165      6.38633        -0.015928      0.014583      0.021409
     -0.60537      1.96123      6.47227         0.032427     -0.013142     -0.010051
     -0.56593      1.96764      3.34176         0.034454     -0.018569     -0.004956
      0.73143     -1.93500      8.22391         0.014839      0.018384      0.002062
      0.75658     -1.94233     11.43896         0.004121     -0.002109      0.002531
      0.88130     -4.99768      8.30410        -0.021164     -0.019760      0.012420
      2.09074      0.23470      3.40322         0.000504      0.014871      0.181184
      4.92798      1.87778      6.46533        -0.010860     -0.011962      0.006504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.43649297 eV

  ML energy  without entropy=     -319.43649297  ML energy(sigma->0) =     -319.43649297

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.16772520 E(eV): -.31943649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       97  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.11473   -14.85272   -13.78789     0.28756    -1.28802    -0.39542
  in kB     -30.09840   -29.57665   -27.45622     0.57263    -2.56487    -0.78742
  external pressure =      -29.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.04 kB
  Total+kin.   -30.098     -29.576     -27.456       0.573      -2.565      -0.787
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22766      6.49972         0.002139     -0.015519     -0.169340
      0.33167     -4.10100      4.78118         0.093012      0.724665      0.085390
      1.15939     -2.49281      4.79971        -0.742763     -1.653271     -0.037925
      0.25939     -1.97999      5.15447         0.019687     -0.003886     -0.017454
      1.42646     -2.45368      3.74048        -0.026803     -0.046378      0.021698
      1.93907     -2.69278      5.53698        -0.062197     -0.051998     -0.013151
     -5.02575     -1.76383      9.71720         0.004766      0.012746      0.000492
     -4.20433     -3.37812      7.78862        -0.002023      0.005615     -0.004936
     -3.33823     -0.86391      7.87284        -0.009120      0.022116      0.011001
     -1.75663      0.13290      9.79164        -0.002744      0.012715     -0.000227
     -1.74373      1.34555      2.42603         0.002423      0.008069      0.001704
     -1.71886      1.12354      7.34695        -0.022302      0.020305      0.019967
     -1.04286      1.89670      4.89505        -0.006560      0.000339     -0.000566
     -0.78837      3.52080      6.96759        -0.018961     -0.005131      0.003079
     -0.73964     -1.33920      7.78462        -0.005079     -0.011982     -0.008691
     -0.52617     -1.04432     11.90050         0.004766      0.002428      0.000725
     -4.43677      1.96006      9.65536         0.539900      0.451306     -0.002225
      0.72603     -3.49348      7.68875         0.006496     -0.000267     -0.038542
      0.84607      5.57037      6.65823         0.004488     -0.002969     -0.006902
      0.77309      1.10332      3.06992        -0.002341      0.026505     -0.075179
      0.88005     -1.86743      9.83242        -0.004506     -0.001560      0.000155
      0.87905      1.42824      6.69688        -0.007618      0.021910      0.061312
      1.47881     -4.91961      9.80393         0.009019      0.009123     -0.003649
      1.92764     -1.14920      7.53132        -0.002036     -0.019436     -0.013633
      1.95773     -0.48304      4.85331         0.134041      0.468547      0.040614
     -2.09009      1.05762     12.22352         0.004308      0.015824     -0.025123
     -5.85292     -1.32786      7.24041         0.002041      0.006432      0.001257
     -1.75075      5.95399      7.17028        -0.013577     -0.018626      0.023454
     -0.58781     -5.67873      8.27438         0.025414      0.053995     -0.135829
      3.69677      0.89760      6.61608         0.018380      0.012752      0.061487
      4.54323      3.39182      6.99057         0.006551      0.006426      0.000913
     -4.60354     -1.84036      8.14817        -0.001944     -0.010207      0.002349
     -1.87233     -0.25013      8.20112         0.010242     -0.007612     -0.003686
     -1.86744     -0.30610     11.36305         0.004180     -0.015200      0.008968
     -0.66443      5.03165      6.38634        -0.016058      0.014677      0.021579
     -0.60536      1.96122      6.47226         0.032667     -0.013231     -0.010128
     -0.56592      1.96763      3.34176         0.034725     -0.018745     -0.004987
      0.73144     -1.93500      8.22391         0.014954      0.018526      0.002061
      0.75658     -1.94233     11.43896         0.004154     -0.002129      0.002554
      0.88129     -4.99768      8.30410        -0.021319     -0.019934      0.012548
      2.09074      0.23471      3.40327         0.000518      0.015108      0.182295
      4.92798      1.87777      6.46534        -0.010921     -0.012047      0.006569
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.43962179 eV

  ML energy  without entropy=     -319.43962179  ML energy(sigma->0) =     -319.43962179

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.16920330 E(eV): -.31943962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       98  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.12169   -14.86071   -13.79073     0.27965    -1.28999    -0.39583
  in kB     -30.11225   -29.59256   -27.46187     0.55688    -2.56879    -0.78823
  external pressure =      -29.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.06 kB
  Total+kin.   -30.112     -29.592     -27.462       0.557      -2.569      -0.788
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22765      6.49967         0.002229     -0.015425     -0.170315
      0.33174     -4.10049      4.78124         0.093839      0.731645      0.085976
      1.15887     -2.49397      4.79969        -0.749261     -1.667449     -0.038248
      0.25945     -1.98000      5.15443         0.020146     -0.004098     -0.017711
      1.42639     -2.45381      3.74054        -0.027161     -0.046944      0.022154
      1.93890     -2.69292      5.53694        -0.062957     -0.052516     -0.013483
     -5.02575     -1.76383      9.71720         0.004809      0.012869      0.000507
     -4.20433     -3.37812      7.78861        -0.002033      0.005655     -0.004979
     -3.33823     -0.86390      7.87284        -0.009185      0.022255      0.011066
     -1.75663      0.13291      9.79164        -0.002715      0.012768     -0.000224
     -1.74373      1.34555      2.42603         0.002450      0.008124      0.001717
     -1.71887      1.12355      7.34696        -0.022460      0.020466      0.020114
     -1.04287      1.89670      4.89505        -0.006607      0.000330     -0.000574
     -0.78838      3.52079      6.96759        -0.019124     -0.005177      0.003107
     -0.73964     -1.33920      7.78462        -0.005117     -0.012092     -0.008782
     -0.52617     -1.04431     11.90050         0.004805      0.002444      0.000734
     -4.43649      1.96030      9.65536         0.544997      0.455691     -0.002174
      0.72603     -3.49348      7.68873         0.006546     -0.000285     -0.038873
      0.84607      5.57036      6.65822         0.004509     -0.002983     -0.006947
      0.77309      1.10334      3.06989        -0.002334      0.026691     -0.075718
      0.88005     -1.86743      9.83242        -0.004547     -0.001573      0.000149
      0.87905      1.42825      6.69691        -0.007677      0.022060      0.061763
      1.47881     -4.91961      9.80393         0.009076      0.009189     -0.003673
      1.92764     -1.14921      7.53131        -0.002073     -0.019625     -0.013836
      1.95780     -0.48279      4.85334         0.134844      0.471673      0.041002
     -2.09009      1.05763     12.22351         0.004349      0.015957     -0.025311
     -5.85292     -1.32786      7.24041         0.002057      0.006481      0.001270
     -1.75076      5.95398      7.17029        -0.013688     -0.018818      0.023729
     -0.58780     -5.67870      8.27431         0.025578      0.054382     -0.136858
      3.69678      0.89761      6.61611         0.018529      0.012847      0.061956
      4.54324      3.39182      6.99057         0.006602      0.006470      0.000923
     -4.60354     -1.84036      8.14817        -0.001964     -0.010293      0.002373
     -1.87232     -0.25014      8.20112         0.010314     -0.007646     -0.003701
     -1.86744     -0.30610     11.36305         0.004212     -0.015311      0.009035
     -0.66444      5.03166      6.38634        -0.016187      0.014771      0.021747
     -0.60535      1.96122      6.47226         0.032905     -0.013320     -0.010205
     -0.56591      1.96762      3.34176         0.034963     -0.018837     -0.005046
      0.73144     -1.93499      8.22391         0.015068      0.018666      0.002060
      0.75658     -1.94233     11.43896         0.004185     -0.002149      0.002576
      0.88129     -4.99769      8.30411        -0.021473     -0.020107      0.012675
      2.09074      0.23471      3.40333         0.000532      0.015346      0.183392
      4.92797      1.87777      6.46534        -0.010982     -0.012132      0.006634
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.44276928 eV

  ML energy  without entropy=     -319.44276928  ML energy(sigma->0) =     -319.44276928

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.17067745 E(eV): -.31944277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step       99  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.12868   -14.86909   -13.79359     0.27193    -1.29182    -0.39628
  in kB     -30.12618   -29.60923   -27.46757     0.54149    -2.57243    -0.78913
  external pressure =      -29.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.07 kB
  Total+kin.   -30.126     -29.609     -27.468       0.542      -2.572      -0.789
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.22765      6.49962         0.002320     -0.015329     -0.171277
      0.33180     -4.09999      4.78130         0.094662      0.738602      0.086555
      1.15835     -2.49512      4.79966        -0.755760     -1.681456     -0.038598
      0.25950     -1.98001      5.15438         0.020607     -0.004313     -0.017969
      1.42631     -2.45394      3.74060        -0.027519     -0.047513      0.022613
      1.93873     -2.69307      5.53690        -0.063718     -0.053034     -0.013816
     -5.02575     -1.76382      9.71720         0.004851      0.012991      0.000523
     -4.20433     -3.37812      7.78861        -0.002043      0.005694     -0.005023
     -3.33824     -0.86389      7.87285        -0.009248      0.022391      0.011130
     -1.75663      0.13291      9.79164        -0.002685      0.012820     -0.000221
     -1.74372      1.34556      2.42603         0.002478      0.008180      0.001729
     -1.71888      1.12356      7.34697        -0.022617      0.020625      0.020260
     -1.04287      1.89670      4.89505        -0.006653      0.000321     -0.000582
     -0.78839      3.52079      6.96760        -0.019286     -0.005221      0.003135
     -0.73965     -1.33921      7.78461        -0.005155     -0.012203     -0.008874
     -0.52617     -1.04431     11.90050         0.004844      0.002459      0.000743
     -4.43621      1.96054      9.65536         0.550076      0.460064     -0.002121
      0.72604     -3.49348      7.68871         0.006597     -0.000303     -0.039203
      0.84607      5.57036      6.65822         0.004530     -0.002997     -0.006991
      0.77308      1.10335      3.06985        -0.002326      0.026876     -0.076253
      0.88005     -1.86743      9.83242        -0.004587     -0.001586      0.000143
      0.87904      1.42826      6.69695        -0.007736      0.022209      0.062211
      1.47882     -4.91960      9.80393         0.009132      0.009255     -0.003696
      1.92764     -1.14922      7.53130        -0.002111     -0.019814     -0.014041
      1.95787     -0.48255      4.85336         0.135634      0.474763      0.041388
     -2.09009      1.05763     12.22350         0.004389      0.016089     -0.025499
     -5.85292     -1.32785      7.24041         0.002072      0.006529      0.001283
     -1.75076      5.95397      7.17031        -0.013798     -0.019009      0.024004
     -0.58779     -5.67867      8.27424         0.025740      0.054765     -0.137879
      3.69679      0.89762      6.61614         0.018678      0.012941      0.062422
      4.54324      3.39183      6.99057         0.006652      0.006515      0.000932
     -4.60354     -1.84037      8.14817        -0.001984     -0.010378      0.002397
     -1.87232     -0.25014      8.20112         0.010384     -0.007679     -0.003716
     -1.86744     -0.30611     11.36305         0.004244     -0.015420      0.009101
     -0.66444      5.03166      6.38635        -0.016316      0.014864      0.021914
     -0.60534      1.96122      6.47226         0.033140     -0.013407     -0.010281
     -0.56589      1.96762      3.34176         0.035234     -0.019018     -0.005075
      0.73145     -1.93499      8.22391         0.015182      0.018806      0.002058
      0.75658     -1.94233     11.43897         0.004217     -0.002168      0.002599
      0.88128     -4.99769      8.30411        -0.021626     -0.020280      0.012802
      2.09074      0.23472      3.40338         0.000546      0.015586      0.184475
      4.92797      1.87777      6.46534        -0.011042     -0.012215      0.006698
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.44593532 eV

  ML energy  without entropy=     -319.44593532  ML energy(sigma->0) =     -319.44593532

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.17214776 E(eV): -.31944594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      100  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.13566   -14.87743   -13.79644     0.26423    -1.29363    -0.39673
  in kB     -30.14007   -29.62586   -27.47324     0.52617    -2.57605    -0.79002
  external pressure =      -29.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.08 kB
  Total+kin.   -30.140     -29.625     -27.473       0.526      -2.576      -0.790
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22764      6.49957         0.002411     -0.015229     -0.172226
      0.33186     -4.09948      4.78135         0.095479      0.745533      0.087128
      1.15783     -2.49627      4.79963        -0.762225     -1.695385     -0.038945
      0.25956     -1.98002      5.15433         0.021070     -0.004532     -0.018228
      1.42624     -2.45407      3.74066        -0.027878     -0.048083      0.023075
      1.93855     -2.69321      5.53687        -0.064480     -0.053551     -0.014151
     -5.02574     -1.76381      9.71720         0.004894      0.013113      0.000538
     -4.20433     -3.37811      7.78861        -0.002052      0.005733     -0.005066
     -3.33824     -0.86387      7.87286        -0.009311      0.022525      0.011193
     -1.75664      0.13292      9.79164        -0.002654      0.012871     -0.000218
     -1.74372      1.34556      2.42603         0.002506      0.008234      0.001741
     -1.71889      1.12357      7.34698        -0.022773      0.020784      0.020405
     -1.04287      1.89670      4.89505        -0.006699      0.000311     -0.000590
     -0.78840      3.52079      6.96760        -0.019448     -0.005266      0.003163
     -0.73965     -1.33921      7.78461        -0.005193     -0.012313     -0.008966
     -0.52616     -1.04431     11.90050         0.004883      0.002474      0.000752
     -4.43593      1.96077      9.65536         0.555139      0.464425     -0.002067
      0.72604     -3.49348      7.68869         0.006647     -0.000321     -0.039533
      0.84608      5.57036      6.65822         0.004551     -0.003011     -0.007034
      0.77308      1.10336      3.06981        -0.002318      0.027058     -0.076784
      0.88005     -1.86743      9.83242        -0.004628     -0.001598      0.000137
      0.87904      1.42827      6.69698        -0.007794      0.022357      0.062656
      1.47882     -4.91960      9.80393         0.009187      0.009320     -0.003720
      1.92764     -1.14923      7.53130        -0.002149     -0.020002     -0.014246
      1.95794     -0.48231      4.85338         0.136413      0.477818      0.041772
     -2.09008      1.05764     12.22348         0.004430      0.016221     -0.025685
     -5.85292     -1.32785      7.24041         0.002088      0.006577      0.001296
     -1.75077      5.95396      7.17032        -0.013907     -0.019200      0.024279
     -0.58777     -5.67864      8.27417         0.025900      0.055145     -0.138894
      3.69680      0.89762      6.61617         0.018825      0.013035      0.062885
      4.54324      3.39183      6.99057         0.006702      0.006558      0.000941
     -4.60354     -1.84037      8.14817        -0.002005     -0.010463      0.002421
     -1.87232     -0.25014      8.20112         0.010454     -0.007711     -0.003730
     -1.86744     -0.30611     11.36305         0.004276     -0.015528      0.009167
     -0.66445      5.03166      6.38636        -0.016444      0.014957      0.022081
     -0.60533      1.96121      6.47225         0.033374     -0.013493     -0.010356
     -0.56588      1.96761      3.34176         0.035502     -0.019198     -0.005105
      0.73145     -1.93498      8.22391         0.015295      0.018945      0.002056
      0.75658     -1.94234     11.43897         0.004249     -0.002187      0.002621
      0.88128     -4.99770      8.30411        -0.021777     -0.020452      0.012928
      2.09074      0.23472      3.40344         0.000562      0.015828      0.185543
      4.92797      1.87776      6.46534        -0.011100     -0.012298      0.006762
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.44911973 eV

  ML energy  without entropy=     -319.44911973  ML energy(sigma->0) =     -319.44911973

      MLFF:  cpu time      0.0100: real time      0.0144
     LOOP+:  cpu time      0.0100: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.17361429 E(eV): -.31944912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      101  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.14261   -14.88576   -13.79926     0.25656    -1.29544    -0.39717
  in kB     -30.15391   -29.64244   -27.47887     0.51090    -2.57964    -0.79090
  external pressure =      -29.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.09 kB
  Total+kin.   -30.154     -29.642     -27.479       0.511      -2.580      -0.791
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22764      6.49951         0.002503     -0.015125     -0.173162
      0.33193     -4.09898      4.78141         0.096290      0.752439      0.087695
      1.15732     -2.49741      4.79961        -0.768655     -1.709234     -0.039287
      0.25961     -1.98003      5.15428         0.021535     -0.004754     -0.018488
      1.42616     -2.45419      3.74073        -0.028237     -0.048654      0.023539
      1.93838     -2.69336      5.53683        -0.065244     -0.054068     -0.014487
     -5.02574     -1.76381      9.71720         0.004936      0.013234      0.000554
     -4.20433     -3.37811      7.78860        -0.002062      0.005772     -0.005109
     -3.33825     -0.86386      7.87286        -0.009373      0.022658      0.011255
     -1.75664      0.13293      9.79164        -0.002622      0.012921     -0.000215
     -1.74372      1.34556      2.42603         0.002534      0.008289      0.001753
     -1.71891      1.12358      7.34699        -0.022928      0.020942      0.020549
     -1.04288      1.89670      4.89505        -0.006744      0.000301     -0.000598
     -0.78841      3.52078      6.96760        -0.019610     -0.005310      0.003190
     -0.73965     -1.33922      7.78460        -0.005230     -0.012422     -0.009057
     -0.52616     -1.04431     11.90050         0.004922      0.002489      0.000761
     -4.43564      1.96101      9.65536         0.560185      0.468773     -0.002011
      0.72604     -3.49348      7.68867         0.006698     -0.000340     -0.039862
      0.84608      5.57036      6.65821         0.004571     -0.003026     -0.007077
      0.77308      1.10338      3.06977        -0.002310      0.027239     -0.077311
      0.88004     -1.86743      9.83242        -0.004669     -0.001611      0.000131
      0.87904      1.42828      6.69701        -0.007852      0.022504      0.063098
      1.47882     -4.91959      9.80392         0.009242      0.009385     -0.003743
      1.92763     -1.14924      7.53129        -0.002187     -0.020190     -0.014452
      1.95801     -0.48206      4.85340         0.137180      0.480836      0.042155
     -2.09008      1.05765     12.22347         0.004470      0.016353     -0.025870
     -5.85292     -1.32785      7.24041         0.002103      0.006624      0.001308
     -1.75078      5.95395      7.17033        -0.014016     -0.019391      0.024556
     -0.58776     -5.67861      8.27410         0.026058      0.055521     -0.139901
      3.69681      0.89763      6.61620         0.018971      0.013128      0.063346
      4.54325      3.39183      6.99057         0.006752      0.006602      0.000950
     -4.60355     -1.84037      8.14817        -0.002025     -0.010546      0.002445
     -1.87232     -0.25014      8.20111         0.010524     -0.007743     -0.003744
     -1.86744     -0.30612     11.36306         0.004307     -0.015635      0.009232
     -0.66445      5.03167      6.38636        -0.016572      0.015049      0.022246
     -0.60532      1.96121      6.47225         0.033606     -0.013578     -0.010430
     -0.56587      1.96761      3.34176         0.035769     -0.019375     -0.005134
      0.73146     -1.93498      8.22391         0.015407      0.019082      0.002054
      0.75659     -1.94234     11.43897         0.004280     -0.002206      0.002643
      0.88127     -4.99771      8.30412        -0.021927     -0.020622      0.013054
      2.09074      0.23473      3.40349         0.000577      0.016071      0.186598
      4.92796      1.87776      6.46534        -0.011158     -0.012380      0.006827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.45232241 eV

  ML energy  without entropy=     -319.45232241  ML energy(sigma->0) =     -319.45232241

      MLFF:  cpu time      0.0101: real time      0.0144
     LOOP+:  cpu time      0.0101: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.17507711 E(eV): -.31945232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      102  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.14953   -14.89406   -13.80207     0.24893    -1.29723    -0.39761
  in kB     -30.16770   -29.65896   -27.48446     0.49569    -2.58321    -0.79177
  external pressure =      -29.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.10 kB
  Total+kin.   -30.168     -29.658     -27.484       0.496      -2.583      -0.792
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22763      6.49946         0.002596     -0.015017     -0.174086
      0.33199     -4.09848      4.78147         0.097095      0.759320      0.088255
      1.15681     -2.49856      4.79958        -0.775050     -1.723004     -0.039627
      0.25967     -1.98005      5.15423         0.022002     -0.004980     -0.018749
      1.42609     -2.45432      3.74079        -0.028597     -0.049227      0.024005
      1.93820     -2.69350      5.53679        -0.066009     -0.054585     -0.014826
     -5.02574     -1.76380      9.71720         0.004978      0.013355      0.000570
     -4.20433     -3.37811      7.78860        -0.002071      0.005809     -0.005151
     -3.33825     -0.86385      7.87287        -0.009435      0.022788      0.011316
     -1.75664      0.13293      9.79164        -0.002589      0.012970     -0.000212
     -1.74372      1.34557      2.42603         0.002561      0.008343      0.001766
     -1.71892      1.12359      7.34700        -0.023081      0.021099      0.020692
     -1.04288      1.89670      4.89505        -0.006789      0.000290     -0.000605
     -0.78842      3.52078      6.96760        -0.019771     -0.005354      0.003218
     -0.73965     -1.33923      7.78460        -0.005268     -0.012532     -0.009149
     -0.52616     -1.04431     11.90050         0.004960      0.002504      0.000770
     -4.43536      1.96124      9.65536         0.565215      0.473107     -0.001953
      0.72605     -3.49348      7.68865         0.006748     -0.000358     -0.040190
      0.84608      5.57036      6.65821         0.004591     -0.003040     -0.007120
      0.77308      1.10339      3.06973        -0.002300      0.027418     -0.077834
      0.88004     -1.86743      9.83242        -0.004709     -0.001623      0.000124
      0.87903      1.42829      6.69704        -0.007909      0.022649      0.063538
      1.47883     -4.91959      9.80392         0.009297      0.009449     -0.003765
      1.92763     -1.14925      7.53128        -0.002225     -0.020377     -0.014659
      1.95808     -0.48182      4.85342         0.137935      0.483818      0.042537
     -2.09008      1.05766     12.22346         0.004510      0.016484     -0.026053
     -5.85292     -1.32784      7.24041         0.002119      0.006671      0.001321
     -1.75079      5.95394      7.17034        -0.014125     -0.019581      0.024832
     -0.58775     -5.67859      8.27403         0.026214      0.055895     -0.140901
      3.69682      0.89763      6.61624         0.019117      0.013221      0.063803
      4.54325      3.39184      6.99057         0.006801      0.006645      0.000959
     -4.60355     -1.84037      8.14817        -0.002045     -0.010630      0.002470
     -1.87231     -0.25014      8.20111         0.010592     -0.007775     -0.003758
     -1.86744     -0.30612     11.36306         0.004337     -0.015740      0.009296
     -0.66446      5.03167      6.38637        -0.016699      0.015142      0.022410
     -0.60531      1.96120      6.47225         0.033836     -0.013662     -0.010502
     -0.56586      1.96760      3.34175         0.036033     -0.019551     -0.005164
      0.73146     -1.93497      8.22392         0.015518      0.019219      0.002052
      0.75659     -1.94234     11.43897         0.004311     -0.002225      0.002665
      0.88126     -4.99771      8.30412        -0.022075     -0.020792      0.013178
      2.09074      0.23473      3.40354         0.000594      0.016316      0.187638
      4.92796      1.87776      6.46535        -0.011215     -0.012461      0.006891
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.45554312 eV

  ML energy  without entropy=     -319.45554312  ML energy(sigma->0) =     -319.45554312

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.17653627 E(eV): -.31945554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      103  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.15644   -14.90233   -13.80486     0.24132    -1.29901    -0.39804
  in kB     -30.18145   -29.67545   -27.49002     0.48055    -2.58675    -0.79263
  external pressure =      -29.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.12 kB
  Total+kin.   -30.181     -29.675     -27.490       0.481      -2.587      -0.793
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22763      6.49941         0.002691     -0.014905     -0.174997
      0.33206     -4.09798      4.78153         0.097895      0.766176      0.088808
      1.15629     -2.49969      4.79955        -0.781410     -1.736695     -0.039963
      0.25973     -1.98006      5.15418         0.022471     -0.005210     -0.019010
      1.42601     -2.45445      3.74085        -0.028957     -0.049802      0.024474
      1.93803     -2.69365      5.53675        -0.066775     -0.055101     -0.015166
     -5.02574     -1.76379      9.71720         0.005019      0.013475      0.000587
     -4.20433     -3.37811      7.78860        -0.002081      0.005847     -0.005194
     -3.33826     -0.86384      7.87287        -0.009496      0.022917      0.011376
     -1.75664      0.13294      9.79164        -0.002555      0.013018     -0.000209
     -1.74372      1.34557      2.42603         0.002589      0.008396      0.001778
     -1.71893      1.12360      7.34701        -0.023233      0.021255      0.020833
     -1.04288      1.89670      4.89504        -0.006833      0.000279     -0.000613
     -0.78843      3.52078      6.96760        -0.019931     -0.005397      0.003245
     -0.73966     -1.33923      7.78459        -0.005304     -0.012641     -0.009240
     -0.52616     -1.04431     11.90050         0.004998      0.002519      0.000779
     -4.43508      1.96148      9.65535         0.570228      0.477430     -0.001894
      0.72605     -3.49348      7.68863         0.006798     -0.000376     -0.040517
      0.84608      5.57036      6.65821         0.004611     -0.003054     -0.007162
      0.77308      1.10341      3.06969        -0.002290      0.027595     -0.078354
      0.88004     -1.86743      9.83242        -0.004750     -0.001636      0.000118
      0.87903      1.42830      6.69707        -0.007966      0.022794      0.063974
      1.47883     -4.91958      9.80392         0.009351      0.009513     -0.003788
      1.92763     -1.14926      7.53128        -0.002264     -0.020564     -0.014867
      1.95815     -0.48158      4.85344         0.138679      0.486765      0.042917
     -2.09008      1.05767     12.22345         0.004550      0.016614     -0.026236
     -5.85291     -1.32784      7.24041         0.002134      0.006718      0.001333
     -1.75079      5.95393      7.17036        -0.014233     -0.019771      0.025109
     -0.58774     -5.67856      8.27396         0.026369      0.056265     -0.141894
      3.69683      0.89764      6.61627         0.019261      0.013313      0.064258
      4.54325      3.39184      6.99057         0.006850      0.006688      0.000969
     -4.60355     -1.84038      8.14817        -0.002065     -0.010712      0.002494
     -1.87231     -0.25015      8.20111         0.010660     -0.007805     -0.003771
     -1.86743     -0.30613     11.36306         0.004367     -0.015844      0.009359
     -0.66446      5.03168      6.38638        -0.016825      0.015234      0.022573
     -0.60530      1.96120      6.47224         0.034064     -0.013745     -0.010574
     -0.56585      1.96760      3.34175         0.036295     -0.019724     -0.005194
      0.73146     -1.93497      8.22392         0.015628      0.019354      0.002049
      0.75659     -1.94234     11.43897         0.004342     -0.002244      0.002687
      0.88126     -4.99772      8.30412        -0.022223     -0.020961      0.013302
      2.09074      0.23474      3.40360         0.000611      0.016563      0.188665
      4.92796      1.87775      6.46535        -0.011271     -0.012541      0.006955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.45878187 eV

  ML energy  without entropy=     -319.45878187  ML energy(sigma->0) =     -319.45878187

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.17799186 E(eV): -.31945878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      104  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.16332   -14.91058   -13.80763     0.23375    -1.30077    -0.39847
  in kB     -30.19515   -29.69187   -27.49554     0.46547    -2.59027    -0.79348
  external pressure =      -29.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.13 kB
  Total+kin.   -30.195     -29.691     -27.496       0.466      -2.590      -0.793
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22762      6.49936         0.002786     -0.014790     -0.175895
      0.33212     -4.09747      4.78159         0.098689      0.773005      0.089355
      1.15578     -2.50083      4.79953        -0.787735     -1.750307     -0.040295
      0.25979     -1.98007      5.15413         0.022942     -0.005443     -0.019272
      1.42594     -2.45459      3.74092        -0.029318     -0.050378      0.024945
      1.93786     -2.69379      5.53671        -0.067543     -0.055617     -0.015507
     -5.02573     -1.76379      9.71720         0.005060      0.013595      0.000603
     -4.20433     -3.37810      7.78860        -0.002090      0.005883     -0.005236
     -3.33826     -0.86383      7.87288        -0.009556      0.023043      0.011435
     -1.75664      0.13295      9.79164        -0.002521      0.013066     -0.000206
     -1.74372      1.34558      2.42603         0.002617      0.008449      0.001790
     -1.71894      1.12361      7.34702        -0.023383      0.021411      0.020974
     -1.04289      1.89670      4.89504        -0.006876      0.000268     -0.000621
     -0.78844      3.52078      6.96760        -0.020091     -0.005440      0.003272
     -0.73966     -1.33924      7.78459        -0.005341     -0.012750     -0.009332
     -0.52615     -1.04431     11.90050         0.005036      0.002534      0.000788
     -4.43480      1.96171      9.65535         0.575224      0.481739     -0.001832
      0.72605     -3.49348      7.68861         0.006848     -0.000394     -0.040843
      0.84608      5.57036      6.65820         0.004630     -0.003069     -0.007204
      0.77308      1.10342      3.06965        -0.002280      0.027771     -0.078870
      0.88004     -1.86743      9.83242        -0.004790     -0.001648      0.000111
      0.87902      1.42831      6.69710        -0.008023      0.022937      0.064408
      1.47884     -4.91958      9.80392         0.009404      0.009577     -0.003810
      1.92763     -1.14927      7.53127        -0.002303     -0.020750     -0.015076
      1.95821     -0.48134      4.85346         0.139411      0.489676      0.043296
     -2.09008      1.05768     12.22343         0.004591      0.016745     -0.026417
     -5.85291     -1.32784      7.24041         0.002149      0.006765      0.001345
     -1.75080      5.95392      7.17037        -0.014340     -0.019961      0.025387
     -0.58772     -5.67853      8.27389         0.026521      0.056633     -0.142881
      3.69684      0.89765      6.61630         0.019405      0.013404      0.064710
      4.54326      3.39184      6.99057         0.006899      0.006730      0.000978
     -4.60355     -1.84038      8.14817        -0.002086     -0.010794      0.002519
     -1.87231     -0.25015      8.20111         0.010727     -0.007835     -0.003784
     -1.86743     -0.30613     11.36307         0.004397     -0.015947      0.009422
     -0.66447      5.03168      6.38638        -0.016950      0.015325      0.022735
     -0.60529      1.96120      6.47224         0.034290     -0.013827     -0.010645
     -0.56584      1.96759      3.34175         0.036555     -0.019896     -0.005224
      0.73147     -1.93496      8.22392         0.015738      0.019488      0.002047
      0.75659     -1.94234     11.43897         0.004373     -0.002263      0.002709
      0.88125     -4.99772      8.30413        -0.022368     -0.021129      0.013425
      2.09074      0.23474      3.40365         0.000628      0.016812      0.189677
      4.92795      1.87775      6.46535        -0.011326     -0.012621      0.007019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.46203844 eV

  ML energy  without entropy=     -319.46203844  ML energy(sigma->0) =     -319.46203844

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.17944394 E(eV): -.31946204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      105  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.17019   -14.91881   -13.81039     0.22621    -1.30253    -0.39889
  in kB     -30.20883   -29.70826   -27.50102     0.45045    -2.59376    -0.79432
  external pressure =      -29.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.14 kB
  Total+kin.   -30.209     -29.708     -27.501       0.451      -2.594      -0.794
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22762      6.49931         0.002882     -0.014670     -0.176781
      0.33219     -4.09697      4.78165         0.099478      0.779810      0.089896
      1.15527     -2.50196      4.79950        -0.794026     -1.763839     -0.040624
      0.25985     -1.98009      5.15408         0.023414     -0.005680     -0.019535
      1.42586     -2.45472      3.74098        -0.029680     -0.050956      0.025419
      1.93768     -2.69394      5.53667        -0.068311     -0.056133     -0.015850
     -5.02573     -1.76378      9.71720         0.005101      0.013714      0.000620
     -4.20433     -3.37810      7.78859        -0.002099      0.005920     -0.005277
     -3.33827     -0.86382      7.87288        -0.009616      0.023168      0.011493
     -1.75664      0.13295      9.79164        -0.002485      0.013112     -0.000203
     -1.74372      1.34558      2.42603         0.002645      0.008502      0.001803
     -1.71895      1.12362      7.34703        -0.023532      0.021566      0.021114
     -1.04289      1.89670      4.89504        -0.006919      0.000256     -0.000629
     -0.78845      3.52077      6.96761        -0.020250     -0.005482      0.003299
     -0.73966     -1.33925      7.78459        -0.005378     -0.012858     -0.009423
     -0.52615     -1.04431     11.90050         0.005074      0.002549      0.000797
     -4.43452      1.96195      9.65535         0.580203      0.486035     -0.001769
      0.72606     -3.49348      7.68859         0.006898     -0.000413     -0.041168
      0.84609      5.57035      6.65820         0.004649     -0.003083     -0.007246
      0.77308      1.10343      3.06961        -0.002269      0.027944     -0.079382
      0.88003     -1.86744      9.83242        -0.004830     -0.001661      0.000104
      0.87902      1.42833      6.69714        -0.008078      0.023079      0.064839
      1.47884     -4.91957      9.80392         0.009458      0.009640     -0.003832
      1.92763     -1.14928      7.53126        -0.002341     -0.020936     -0.015285
      1.95828     -0.48110      4.85348         0.140131      0.492552      0.043673
     -2.09007      1.05768     12.22342         0.004631      0.016875     -0.026597
     -5.85291     -1.32783      7.24042         0.002164      0.006811      0.001357
     -1.75081      5.95391      7.17038        -0.014446     -0.020150      0.025665
     -0.58771     -5.67850      8.27382         0.026671      0.056997     -0.143860
      3.69685      0.89765      6.61633         0.019547      0.013494      0.065160
      4.54326      3.39185      6.99057         0.006948      0.006772      0.000987
     -4.60355     -1.84038      8.14817        -0.002106     -0.010875      0.002543
     -1.87230     -0.25015      8.20111         0.010794     -0.007864     -0.003797
     -1.86743     -0.30614     11.36307         0.004426     -0.016048      0.009483
     -0.66447      5.03169      6.38639        -0.017075      0.015417      0.022896
     -0.60528      1.96119      6.47224         0.034514     -0.013907     -0.010715
     -0.56583      1.96759      3.34175         0.036812     -0.020065     -0.005254
      0.73147     -1.93495      8.22392         0.015847      0.019622      0.002043
      0.75659     -1.94234     11.43897         0.004403     -0.002281      0.002730
      0.88124     -4.99773      8.30413        -0.022513     -0.021296      0.013548
      2.09074      0.23474      3.40370         0.000647      0.017063      0.190677
      4.92795      1.87775      6.46535        -0.011381     -0.012699      0.007084
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.46531280 eV

  ML energy  without entropy=     -319.46531280  ML energy(sigma->0) =     -319.46531280

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.18089259 E(eV): -.31946531E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      106  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.17702   -14.92701   -13.81313     0.21870    -1.30427    -0.39931
  in kB     -30.22244   -29.72459   -27.50647     0.43550    -2.59723    -0.79515
  external pressure =      -29.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.15 kB
  Total+kin.   -30.222     -29.724     -27.506       0.436      -2.597      -0.795
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22761      6.49926         0.002979     -0.014547     -0.177655
      0.33225     -4.09648      4.78170         0.100260      0.786588      0.090430
      1.15476     -2.50309      4.79948        -0.800282     -1.777292     -0.040950
      0.25991     -1.98010      5.15403         0.023889     -0.005921     -0.019799
      1.42578     -2.45485      3.74105        -0.030042     -0.051535      0.025894
      1.93751     -2.69408      5.53663        -0.069081     -0.056649     -0.016195
     -5.02573     -1.76378      9.71720         0.005141      0.013833      0.000637
     -4.20433     -3.37810      7.78859        -0.002108      0.005955     -0.005319
     -3.33827     -0.86381      7.87289        -0.009675      0.023291      0.011550
     -1.75664      0.13296      9.79164        -0.002449      0.013157     -0.000200
     -1.74372      1.34558      2.42603         0.002672      0.008554      0.001815
     -1.71896      1.12363      7.34704        -0.023680      0.021720      0.021252
     -1.04289      1.89670      4.89504        -0.006962      0.000244     -0.000637
     -0.78846      3.52077      6.96761        -0.020408     -0.005524      0.003326
     -0.73966     -1.33925      7.78458        -0.005414     -0.012966     -0.009514
     -0.52615     -1.04430     11.90050         0.005111      0.002563      0.000806
     -4.43425      1.96218      9.65535         0.585166      0.490318     -0.001704
      0.72606     -3.49348      7.68857         0.006948     -0.000431     -0.041493
      0.84609      5.57035      6.65819         0.004668     -0.003098     -0.007286
      0.77308      1.10345      3.06958        -0.002257      0.028116     -0.079890
      0.88003     -1.86744      9.83242        -0.004870     -0.001673      0.000097
      0.87902      1.42834      6.69717        -0.008134      0.023220      0.065267
      1.47885     -4.91957      9.80391         0.009510      0.009703     -0.003853
      1.92763     -1.14929      7.53125        -0.002380     -0.021121     -0.015496
      1.95835     -0.48087      4.85350         0.140840      0.495393      0.044049
     -2.09007      1.05769     12.22341         0.004671      0.017004     -0.026776
     -5.85291     -1.32783      7.24042         0.002179      0.006856      0.001368
     -1.75081      5.95390      7.17039        -0.014553     -0.020338      0.025943
     -0.58770     -5.67848      8.27375         0.026820      0.057358     -0.144832
      3.69686      0.89766      6.61636         0.019689      0.013584      0.065607
      4.54326      3.39185      6.99057         0.006996      0.006814      0.000995
     -4.60355     -1.84039      8.14817        -0.002126     -0.010956      0.002568
     -1.87230     -0.25015      8.20111         0.010860     -0.007893     -0.003809
     -1.86743     -0.30614     11.36307         0.004454     -0.016147      0.009544
     -0.66448      5.03169      6.38640        -0.017200      0.015508      0.023055
     -0.60527      1.96119      6.47224         0.034737     -0.013987     -0.010784
     -0.56582      1.96758      3.34175         0.037068     -0.020233     -0.005284
      0.73148     -1.93495      8.22392         0.015955      0.019754      0.002040
      0.75659     -1.94234     11.43897         0.004434     -0.002300      0.002752
      0.88124     -4.99774      8.30414        -0.022656     -0.021462      0.013669
      2.09074      0.23475      3.40375         0.000665      0.017316      0.191662
      4.92795      1.87774      6.46535        -0.011434     -0.012777      0.007148
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.46860476 eV

  ML energy  without entropy=     -319.46860476  ML energy(sigma->0) =     -319.46860476

      MLFF:  cpu time      0.0147: real time      0.0150
     LOOP+:  cpu time      0.0147: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.18233786 E(eV): -.31946860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      107  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.18384   -14.93519   -13.81584     0.21122    -1.30600    -0.39972
  in kB     -30.23601   -29.74086   -27.51189     0.42062    -2.60068    -0.79597
  external pressure =      -29.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.16 kB
  Total+kin.   -30.236     -29.740     -27.512       0.421      -2.601      -0.796
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22761      6.49921         0.003077     -0.014419     -0.178516
      0.33231     -4.09598      4.78176         0.101037      0.793340      0.090958
      1.15426     -2.50422      4.79945        -0.806502     -1.790664     -0.041272
      0.25997     -1.98012      5.15398         0.024365     -0.006165     -0.020063
      1.42571     -2.45498      3.74111        -0.030404     -0.052116      0.026373
      1.93733     -2.69422      5.53659        -0.069851     -0.057164     -0.016540
     -5.02573     -1.76377      9.71720         0.005181      0.013951      0.000655
     -4.20434     -3.37809      7.78859        -0.002117      0.005991     -0.005360
     -3.33828     -0.86380      7.87289        -0.009733      0.023412      0.011606
     -1.75664      0.13297      9.79164        -0.002413      0.013202     -0.000197
     -1.74371      1.34559      2.42604         0.002700      0.008606      0.001827
     -1.71897      1.12364      7.34705        -0.023827      0.021873      0.021390
     -1.04290      1.89670      4.89504        -0.007003      0.000232     -0.000644
     -0.78847      3.52077      6.96761        -0.020566     -0.005566      0.003353
     -0.73967     -1.33926      7.78458        -0.005449     -0.013074     -0.009606
     -0.52615     -1.04430     11.90050         0.005148      0.002578      0.000815
     -4.43397      1.96241      9.65535         0.590111      0.494588     -0.001638
      0.72606     -3.49349      7.68855         0.006998     -0.000449     -0.041817
      0.84609      5.57035      6.65819         0.004687     -0.003113     -0.007327
      0.77308      1.10346      3.06954        -0.002245      0.028286     -0.080395
      0.88003     -1.86744      9.83242        -0.004910     -0.001685      0.000090
      0.87901      1.42835      6.69720        -0.008189      0.023359      0.065692
      1.47885     -4.91956      9.80391         0.009562      0.009765     -0.003875
      1.92763     -1.14930      7.53125        -0.002420     -0.021306     -0.015707
      1.95842     -0.48063      4.85353         0.141537      0.498199      0.044423
     -2.09007      1.05770     12.22339         0.004711      0.017133     -0.026954
     -5.85291     -1.32783      7.24042         0.002194      0.006902      0.001380
     -1.75082      5.95389      7.17040        -0.014658     -0.020527      0.026222
     -0.58768     -5.67845      8.27368         0.026967      0.057716     -0.145798
      3.69687      0.89767      6.61639         0.019830      0.013674      0.066051
      4.54327      3.39185      6.99057         0.007044      0.006856      0.001004
     -4.60355     -1.84039      8.14817        -0.002146     -0.011036      0.002593
     -1.87230     -0.25016      8.20111         0.010925     -0.007921     -0.003821
     -1.86743     -0.30614     11.36307         0.004482     -0.016246      0.009605
     -0.66448      5.03169      6.38640        -0.017324      0.015599      0.023214
     -0.60526      1.96118      6.47223         0.034957     -0.014066     -0.010853
     -0.56581      1.96757      3.34175         0.037322     -0.020399     -0.005315
      0.73148     -1.93494      8.22392         0.016062      0.019885      0.002037
      0.75659     -1.94234     11.43897         0.004464     -0.002318      0.002773
      0.88123     -4.99774      8.30414        -0.022798     -0.021627      0.013790
      2.09074      0.23475      3.40380         0.000685      0.017570      0.192635
      4.92794      1.87774      6.46536        -0.011486     -0.012854      0.007212
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.47191425 eV

  ML energy  without entropy=     -319.47191425  ML energy(sigma->0) =     -319.47191425

      MLFF:  cpu time      0.0128: real time      0.0282
     LOOP+:  cpu time      0.0128: real time      0.0282

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.18377983 E(eV): -.31947191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      108  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.19062   -14.94333   -13.81855     0.20378    -1.30772    -0.40013
  in kB     -30.24952   -29.75709   -27.51726     0.40579    -2.60410    -0.79678
  external pressure =      -29.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.17 kB
  Total+kin.   -30.249     -29.757     -27.517       0.406      -2.604      -0.797
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22761      6.49916         0.003175     -0.014288     -0.179365
      0.33238     -4.09548      4.78182         0.101807      0.800067      0.091479
      1.15375     -2.50534      4.79942        -0.812687     -1.803957     -0.041591
      0.26003     -1.98013      5.15393         0.024842     -0.006413     -0.020328
      1.42563     -2.45511      3.74118        -0.030767     -0.052698      0.026853
      1.93716     -2.69437      5.53655        -0.070623     -0.057680     -0.016887
     -5.02572     -1.76376      9.71720         0.005221      0.014068      0.000672
     -4.20434     -3.37809      7.78859        -0.002126      0.006025     -0.005401
     -3.33828     -0.86378      7.87290        -0.009791      0.023531      0.011661
     -1.75665      0.13297      9.79164        -0.002375      0.013246     -0.000194
     -1.74371      1.34559      2.42604         0.002728      0.008657      0.001839
     -1.71898      1.12365      7.34706        -0.023972      0.022026      0.021527
     -1.04290      1.89670      4.89504        -0.007045      0.000219     -0.000652
     -0.78848      3.52077      6.96761        -0.020724     -0.005607      0.003380
     -0.73967     -1.33926      7.78457        -0.005485     -0.013181     -0.009697
     -0.52614     -1.04430     11.90050         0.005186      0.002592      0.000824
     -4.43369      1.96265      9.65535         0.595040      0.498845     -0.001570
      0.72607     -3.49349      7.68853         0.007047     -0.000467     -0.042140
      0.84609      5.57035      6.65819         0.004705     -0.003128     -0.007367
      0.77307      1.10347      3.06950        -0.002233      0.028454     -0.080896
      0.88003     -1.86744      9.83242        -0.004949     -0.001697      0.000083
      0.87901      1.42836      6.69723        -0.008243      0.023498      0.066115
      1.47886     -4.91956      9.80391         0.009613      0.009826     -0.003896
      1.92763     -1.14931      7.53124        -0.002459     -0.021491     -0.015920
      1.95848     -0.48040      4.85355         0.142223      0.500970      0.044796
     -2.09007      1.05771     12.22338         0.004751      0.017262     -0.027131
     -5.85291     -1.32782      7.24042         0.002209      0.006947      0.001392
     -1.75083      5.95388      7.17042        -0.014763     -0.020715      0.026502
     -0.58767     -5.67842      8.27362         0.027111      0.058071     -0.146757
      3.69688      0.89767      6.61642         0.019970      0.013762      0.066493
      4.54327      3.39186      6.99057         0.007092      0.006897      0.001013
     -4.60355     -1.84039      8.14817        -0.002167     -0.011115      0.002618
     -1.87229     -0.25016      8.20111         0.010989     -0.007948     -0.003832
     -1.86743     -0.30615     11.36308         0.004510     -0.016343      0.009664
     -0.66448      5.03170      6.38641        -0.017447      0.015689      0.023372
     -0.60525      1.96118      6.47223         0.035175     -0.014143     -0.010920
     -0.56580      1.96757      3.34175         0.037573     -0.020563     -0.005346
      0.73149     -1.93494      8.22392         0.016169      0.020015      0.002033
      0.75659     -1.94234     11.43897         0.004494     -0.002336      0.002794
      0.88123     -4.99775      8.30414        -0.022939     -0.021792      0.013910
      2.09074      0.23476      3.40386         0.000705      0.017826      0.193594
      4.92794      1.87774      6.46536        -0.011538     -0.012931      0.007276
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.47524110 eV

  ML energy  without entropy=     -319.47524110  ML energy(sigma->0) =     -319.47524110

      MLFF:  cpu time      0.0142: real time      0.0208
     LOOP+:  cpu time      0.0142: real time      0.0208

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.18521853 E(eV): -.31947524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      109  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.19743   -14.95146   -13.82125     0.19638    -1.30942    -0.40056
  in kB     -30.26308   -29.77327   -27.52266     0.39105    -2.60749    -0.79765
  external pressure =      -29.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.19 kB
  Total+kin.   -30.263     -29.773     -27.523       0.391      -2.607      -0.798
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22760      6.49911         0.003268     -0.014153     -0.180207
      0.33244     -4.09498      4.78188         0.102572      0.806766      0.091994
      1.15325     -2.50646      4.79940        -0.818838     -1.817170     -0.041907
      0.26009     -1.98015      5.15388         0.025322     -0.006665     -0.020594
      1.42556     -2.45524      3.74124        -0.031131     -0.053282      0.027336
      1.93698     -2.69451      5.53651        -0.071395     -0.058195     -0.017235
     -5.02572     -1.76376      9.71720         0.005261      0.014186      0.000690
     -4.20434     -3.37809      7.78858        -0.002135      0.006060     -0.005442
     -3.33829     -0.86377      7.87291        -0.009848      0.023648      0.011715
     -1.75665      0.13298      9.79164        -0.002337      0.013289     -0.000191
     -1.74371      1.34560      2.42604         0.002755      0.008708      0.001852
     -1.71900      1.12366      7.34707        -0.024116      0.022178      0.021662
     -1.04290      1.89670      4.89504        -0.007085      0.000205     -0.000659
     -0.78849      3.52076      6.96761        -0.020881     -0.005648      0.003407
     -0.73967     -1.33927      7.78457        -0.005520     -0.013288     -0.009788
     -0.52614     -1.04430     11.90050         0.005222      0.002606      0.000833
     -4.43341      1.96288      9.65535         0.599952      0.503089     -0.001500
      0.72607     -3.49349      7.68851         0.007097     -0.000485     -0.042462
      0.84610      5.57035      6.65818         0.004723     -0.003143     -0.007407
      0.77307      1.10349      3.06946        -0.002219      0.028621     -0.081394
      0.88003     -1.86744      9.83242        -0.004989     -0.001710      0.000076
      0.87900      1.42837      6.69726        -0.008297      0.023635      0.066535
      1.47886     -4.91955      9.80391         0.009664      0.009887     -0.003917
      1.92763     -1.14932      7.53123        -0.002499     -0.021675     -0.016133
      1.95855     -0.48016      4.85357         0.142897      0.503706      0.045167
     -2.09006      1.05772     12.22337         0.004791      0.017390     -0.027306
     -5.85291     -1.32782      7.24042         0.002223      0.006991      0.001403
     -1.75083      5.95388      7.17043        -0.014868     -0.020902      0.026782
     -0.58766     -5.67839      8.27355         0.027254      0.058423     -0.147709
      3.69689      0.89768      6.61645         0.020115      0.013849      0.066937
      4.54327      3.39186      6.99057         0.007139      0.006938      0.001022
     -4.60355     -1.84040      8.14817        -0.002187     -0.011194      0.002643
     -1.87229     -0.25016      8.20111         0.011052     -0.007974     -0.003843
     -1.86743     -0.30615     11.36308         0.004537     -0.016438      0.009722
     -0.66449      5.03170      6.38641        -0.017570      0.015780      0.023529
     -0.60524      1.96118      6.47223         0.035392     -0.014220     -0.010986
     -0.56579      1.96756      3.34174         0.037823     -0.020725     -0.005376
      0.73149     -1.93493      8.22392         0.016274      0.020144      0.002029
      0.75660     -1.94234     11.43897         0.004524     -0.002354      0.002815
      0.88122     -4.99775      8.30415        -0.023078     -0.021955      0.014029
      2.09074      0.23476      3.40391         0.000725      0.018083      0.194540
      4.92794      1.87773      6.46536        -0.011589     -0.013006      0.007340
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.47858522 eV

  ML energy  without entropy=     -319.47858522  ML energy(sigma->0) =     -319.47858522

      MLFF:  cpu time      0.0126: real time      0.0237
     LOOP+:  cpu time      0.0126: real time      0.0237

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.18665405 E(eV): -.31947859E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      110  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.20417   -14.95955   -13.82392     0.18900    -1.31112    -0.40096
  in kB     -30.27650   -29.78939   -27.52797     0.37636    -2.61087    -0.79843
  external pressure =      -29.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.20 kB
  Total+kin.   -30.276     -29.789     -27.528       0.377      -2.611      -0.798
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22760      6.49906         0.003369     -0.014014     -0.181033
      0.33250     -4.09449      4.78193         0.103330      0.813440      0.092503
      1.15274     -2.50758      4.79937        -0.824953     -1.830302     -0.042220
      0.26015     -1.98016      5.15383         0.025803     -0.006920     -0.020861
      1.42548     -2.45537      3.74131        -0.031495     -0.053868      0.027820
      1.93680     -2.69465      5.53646        -0.072168     -0.058710     -0.017585
     -5.02572     -1.76375      9.71720         0.005300      0.014302      0.000708
     -4.20434     -3.37809      7.78858        -0.002144      0.006094     -0.005483
     -3.33829     -0.86376      7.87291        -0.009905      0.023763      0.011768
     -1.75665      0.13298      9.79164        -0.002298      0.013331     -0.000188
     -1.74371      1.34560      2.42604         0.002783      0.008758      0.001864
     -1.71901      1.12367      7.34708        -0.024258      0.022329      0.021797
     -1.04291      1.89670      4.89504        -0.007125      0.000192     -0.000667
     -0.78850      3.52076      6.96761        -0.021038     -0.005688      0.003434
     -0.73967     -1.33928      7.78456        -0.005555     -0.013395     -0.009879
     -0.52614     -1.04430     11.90050         0.005259      0.002620      0.000842
     -4.43313      1.96311      9.65535         0.604846      0.507319     -0.001428
      0.72607     -3.49349      7.68849         0.007147     -0.000503     -0.042783
      0.84610      5.57035      6.65818         0.004740     -0.003159     -0.007446
      0.77307      1.10350      3.06942        -0.002206      0.028786     -0.081888
      0.88002     -1.86744      9.83242        -0.005028     -0.001722      0.000068
      0.87900      1.42838      6.69729        -0.008351      0.023771      0.066953
      1.47887     -4.91955      9.80391         0.009714      0.009948     -0.003937
      1.92762     -1.14933      7.53122        -0.002539     -0.021858     -0.016347
      1.95862     -0.47993      4.85359         0.143560      0.506407      0.045536
     -2.09006      1.05772     12.22336         0.004831      0.017518     -0.027481
     -5.85291     -1.32782      7.24042         0.002238      0.007036      0.001414
     -1.75084      5.95387      7.17044        -0.014972     -0.021090      0.027063
     -0.58765     -5.67837      8.27348         0.027395      0.058772     -0.148654
      3.69690      0.89769      6.61649         0.020253      0.013937      0.067373
      4.54328      3.39186      6.99057         0.007186      0.006978      0.001031
     -4.60355     -1.84040      8.14818        -0.002207     -0.011272      0.002669
     -1.87229     -0.25016      8.20110         0.011115     -0.008000     -0.003854
     -1.86743     -0.30616     11.36308         0.004563     -0.016532      0.009780
     -0.66449      5.03171      6.38642        -0.017692      0.015870      0.023685
     -0.60523      1.96117      6.47222         0.035606     -0.014295     -0.011051
     -0.56578      1.96756      3.34174         0.038070     -0.020886     -0.005407
      0.73149     -1.93493      8.22392         0.016380      0.020272      0.002025
      0.75660     -1.94234     11.43897         0.004553     -0.002372      0.002836
      0.88121     -4.99776      8.30415        -0.023217     -0.022117      0.014148
      2.09074      0.23477      3.40396         0.000746      0.018343      0.195473
      4.92793      1.87773      6.46536        -0.011638     -0.013081      0.007403
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.48194646 eV

  ML energy  without entropy=     -319.48194646  ML energy(sigma->0) =     -319.48194646

      MLFF:  cpu time      0.0123: real time      0.0189
     LOOP+:  cpu time      0.0123: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.18808643 E(eV): -.31948195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      111  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.21089   -14.96762   -13.82657     0.18166    -1.31281    -0.40135
  in kB     -30.28988   -29.80546   -27.53324     0.36174    -2.61423    -0.79921
  external pressure =      -29.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.21 kB
  Total+kin.   -30.290     -29.805     -27.533       0.362      -2.614      -0.799
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12486      0.22759      6.49901         0.003470     -0.013873     -0.181846
      0.33257     -4.09399      4.78199         0.104083      0.820087      0.093006
      1.15224     -2.50870      4.79935        -0.831033     -1.843355     -0.042530
      0.26021     -1.98018      5.15378         0.026286     -0.007179     -0.021128
      1.42540     -2.45550      3.74138        -0.031859     -0.054455      0.028307
      1.93663     -2.69480      5.53642        -0.072942     -0.059226     -0.017935
     -5.02572     -1.76374      9.71720         0.005339      0.014418      0.000726
     -4.20434     -3.37808      7.78858        -0.002153      0.006127     -0.005523
     -3.33830     -0.86375      7.87292        -0.009961      0.023876      0.011820
     -1.75665      0.13299      9.79164        -0.002258      0.013372     -0.000184
     -1.74371      1.34560      2.42604         0.002811      0.008809      0.001876
     -1.71902      1.12368      7.34709        -0.024400      0.022480      0.021931
     -1.04291      1.89670      4.89504        -0.007165      0.000177     -0.000675
     -0.78851      3.52076      6.96761        -0.021194     -0.005728      0.003460
     -0.73968     -1.33928      7.78456        -0.005590     -0.013502     -0.009970
     -0.52614     -1.04430     11.90050         0.005296      0.002634      0.000851
     -4.43286      1.96334      9.65535         0.609724      0.511535     -0.001355
      0.72608     -3.49349      7.68847         0.007196     -0.000521     -0.043104
      0.84610      5.57035      6.65818         0.004758     -0.003174     -0.007484
      0.77307      1.10351      3.06939        -0.002192      0.028949     -0.082378
      0.88002     -1.86744      9.83242        -0.005068     -0.001734      0.000060
      0.87900      1.42839      6.69732        -0.008404      0.023906      0.067368
      1.47887     -4.91954      9.80391         0.009764      0.010009     -0.003957
      1.92762     -1.14934      7.53122        -0.002578     -0.022041     -0.016562
      1.95868     -0.47970      4.85361         0.144212      0.509074      0.045904
     -2.09006      1.05773     12.22334         0.004871      0.017646     -0.027654
     -5.85291     -1.32781      7.24042         0.002252      0.007080      0.001425
     -1.75085      5.95386      7.17045        -0.015076     -0.021276      0.027344
     -0.58763     -5.67834      8.27341         0.027535      0.059118     -0.149593
      3.69691      0.89769      6.61652         0.020390      0.014023      0.067807
      4.54328      3.39187      6.99057         0.007233      0.007018      0.001039
     -4.60355     -1.84040      8.14818        -0.002228     -0.011350      0.002694
     -1.87229     -0.25016      8.20110         0.011177     -0.008024     -0.003864
     -1.86742     -0.30616     11.36308         0.004589     -0.016625      0.009837
     -0.66450      5.03171      6.38643        -0.017814      0.015960      0.023840
     -0.60523      1.96117      6.47222         0.035819     -0.014370     -0.011115
     -0.56577      1.96755      3.34174         0.038316     -0.021045     -0.005439
      0.73150     -1.93492      8.22392         0.016484      0.020399      0.002020
      0.75660     -1.94234     11.43897         0.004583     -0.002390      0.002857
      0.88121     -4.99776      8.30415        -0.023353     -0.022279      0.014265
      2.09074      0.23477      3.40401         0.000768      0.018604      0.196392
      4.92793      1.87773      6.46536        -0.011687     -0.013155      0.007467
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.48532471 eV

  ML energy  without entropy=     -319.48532471  ML energy(sigma->0) =     -319.48532471

      MLFF:  cpu time      0.0124: real time      0.0125
     LOOP+:  cpu time      0.0124: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.18951573 E(eV): -.31948532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      112  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.21758   -14.97567   -13.82920     0.17435    -1.31448    -0.40173
  in kB     -30.30321   -29.82148   -27.53849     0.34718    -2.61756    -0.79998
  external pressure =      -29.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.22 kB
  Total+kin.   -30.303     -29.821     -27.538       0.347      -2.618      -0.800
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22759      6.49896         0.003572     -0.013728     -0.182648
      0.33263     -4.09350      4.78204         0.104830      0.826708      0.093502
      1.15174     -2.50981      4.79932        -0.837078     -1.856326     -0.042837
      0.26028     -1.98020      5.15373         0.026771     -0.007442     -0.021396
      1.42533     -2.45563      3.74145        -0.032224     -0.055044      0.028796
      1.93645     -2.69494      5.53638        -0.073717     -0.059741     -0.018286
     -5.02571     -1.76374      9.71721         0.005377      0.014534      0.000744
     -4.20434     -3.37808      7.78858        -0.002161      0.006160     -0.005563
     -3.33830     -0.86374      7.87292        -0.010016      0.023987      0.011871
     -1.75665      0.13300      9.79164        -0.002217      0.013412     -0.000181
     -1.74371      1.34561      2.42604         0.002838      0.008858      0.001888
     -1.71903      1.12369      7.34710        -0.024540      0.022629      0.022064
     -1.04291      1.89670      4.89504        -0.007204      0.000163     -0.000682
     -0.78852      3.52076      6.96762        -0.021349     -0.005767      0.003487
     -0.73968     -1.33929      7.78455        -0.005625     -0.013608     -0.010061
     -0.52613     -1.04430     11.90050         0.005332      0.002648      0.000860
     -4.43258      1.96357      9.65535         0.614584      0.515738     -0.001281
      0.72608     -3.49349      7.68845         0.007246     -0.000539     -0.043424
      0.84610      5.57034      6.65817         0.004775     -0.003190     -0.007523
      0.77307      1.10353      3.06935        -0.002177      0.029110     -0.082865
      0.88002     -1.86744      9.83242        -0.005107     -0.001746      0.000052
      0.87899      1.42840      6.69735        -0.008457      0.024040      0.067780
      1.47887     -4.91954      9.80390         0.009813      0.010069     -0.003977
      1.92762     -1.14935      7.53121        -0.002619     -0.022223     -0.016778
      1.95875     -0.47947      4.85363         0.144852      0.511706      0.046271
     -2.09006      1.05774     12.22333         0.004911      0.017773     -0.027826
     -5.85291     -1.32781      7.24042         0.002266      0.007123      0.001436
     -1.75085      5.95385      7.17047        -0.015179     -0.021463      0.027625
     -0.58762     -5.67831      8.27334         0.027672      0.059461     -0.150525
      3.69691      0.89770      6.61655         0.020527      0.014110      0.068239
      4.54328      3.39187      6.99057         0.007280      0.007058      0.001048
     -4.60355     -1.84040      8.14818        -0.002248     -0.011426      0.002720
     -1.87228     -0.25017      8.20110         0.011239     -0.008048     -0.003874
     -1.86742     -0.30617     11.36309         0.004614     -0.016716      0.009893
     -0.66450      5.03172      6.38643        -0.017936      0.016050      0.023994
     -0.60522      1.96117      6.47222         0.036030     -0.014443     -0.011179
     -0.56576      1.96755      3.34174         0.038559     -0.021202     -0.005470
      0.73150     -1.93492      8.22392         0.016588      0.020525      0.002015
      0.75660     -1.94234     11.43898         0.004612     -0.002407      0.002878
      0.88120     -4.99777      8.30416        -0.023489     -0.022439      0.014382
      2.09074      0.23478      3.40406         0.000790      0.018867      0.197299
      4.92793      1.87772      6.46537        -0.011735     -0.013229      0.007531
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.48871984 eV

  ML energy  without entropy=     -319.48871984  ML energy(sigma->0) =     -319.48871984

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.19094199 E(eV): -.31948872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      113  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.22425   -14.98369   -13.83182     0.16707    -1.31615    -0.40211
  in kB     -30.31649   -29.83745   -27.54369     0.33270    -2.62088    -0.80074
  external pressure =      -29.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.23 kB
  Total+kin.   -30.316     -29.837     -27.544       0.333      -2.621      -0.801
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22759      6.49891         0.003674     -0.013580     -0.183439
      0.33269     -4.09300      4.78210         0.105570      0.833301      0.093993
      1.15124     -2.51092      4.79930        -0.843087     -1.869216     -0.043140
      0.26034     -1.98022      5.15368         0.027257     -0.007709     -0.021665
      1.42525     -2.45576      3.74151        -0.032589     -0.055634      0.029287
      1.93628     -2.69508      5.53634        -0.074492     -0.060257     -0.018638
     -5.02571     -1.76373      9.71721         0.005415      0.014648      0.000763
     -4.20434     -3.37808      7.78857        -0.002170      0.006193     -0.005603
     -3.33830     -0.86373      7.87293        -0.010071      0.024097      0.011921
     -1.75665      0.13300      9.79163        -0.002176      0.013452     -0.000178
     -1.74371      1.34561      2.42604         0.002866      0.008908      0.001900
     -1.71904      1.12370      7.34711        -0.024678      0.022778      0.022195
     -1.04292      1.89670      4.89504        -0.007242      0.000148     -0.000690
     -0.78853      3.52075      6.96762        -0.021504     -0.005806      0.003513
     -0.73968     -1.33929      7.78455        -0.005659     -0.013714     -0.010152
     -0.52613     -1.04430     11.90050         0.005368      0.002662      0.000869
     -4.43231      1.96381      9.65535         0.619427      0.519927     -0.001204
      0.72608     -3.49349      7.68843         0.007295     -0.000557     -0.043743
      0.84610      5.57034      6.65817         0.004792     -0.003206     -0.007560
      0.77307      1.10354      3.06931        -0.002162      0.029270     -0.083349
      0.88002     -1.86744      9.83242        -0.005146     -0.001758      0.000044
      0.87899      1.42841      6.69738        -0.008509      0.024173      0.068190
      1.47888     -4.91954      9.80390         0.009862      0.010128     -0.003997
      1.92762     -1.14936      7.53120        -0.002659     -0.022405     -0.016995
      1.95881     -0.47924      4.85365         0.145480      0.514304      0.046636
     -2.09006      1.05775     12.22332         0.004951      0.017899     -0.027997
     -5.85290     -1.32781      7.24042         0.002281      0.007167      0.001447
     -1.75086      5.95384      7.17048        -0.015281     -0.021649      0.027908
     -0.58761     -5.67829      8.27328         0.027808      0.059801     -0.151451
      3.69692      0.89771      6.61658         0.020662      0.014195      0.068668
      4.54329      3.39187      6.99057         0.007326      0.007098      0.001057
     -4.60355     -1.84041      8.14818        -0.002268     -0.011503      0.002745
     -1.87228     -0.25017      8.20110         0.011299     -0.008071     -0.003884
     -1.86742     -0.30617     11.36309         0.004639     -0.016806      0.009949
     -0.66451      5.03172      6.38644        -0.018056      0.016139      0.024147
     -0.60521      1.96116      6.47222         0.036239     -0.014516     -0.011241
     -0.56575      1.96754      3.34174         0.038801     -0.021358     -0.005501
      0.73151     -1.93491      8.22392         0.016691      0.020650      0.002011
      0.75660     -1.94234     11.43898         0.004641     -0.002425      0.002898
      0.88120     -4.99778      8.30416        -0.023624     -0.022599      0.014497
      2.09074      0.23478      3.40411         0.000813      0.019131      0.198193
      4.92793      1.87772      6.46537        -0.011782     -0.013301      0.007595
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.49213173 eV

  ML energy  without entropy=     -319.49213173  ML energy(sigma->0) =     -319.49213173

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.19236528 E(eV): -.31949213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      114  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.23090   -14.99169   -13.83442     0.15983    -1.31780    -0.40249
  in kB     -30.32972   -29.85338   -27.54887     0.31828    -2.62418    -0.80149
  external pressure =      -29.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.24 kB
  Total+kin.   -30.330     -29.853     -27.549       0.318      -2.624      -0.801
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22758      6.49886         0.003778     -0.013429     -0.184218
      0.33275     -4.09251      4.78216         0.106304      0.839868      0.094477
      1.15074     -2.51203      4.79927        -0.849061     -1.882025     -0.043441
      0.26040     -1.98023      5.15362         0.027744     -0.007980     -0.021935
      1.42517     -2.45590      3.74158        -0.032955     -0.056226      0.029780
      1.93610     -2.69523      5.53629        -0.075268     -0.060772     -0.018991
     -5.02571     -1.76372      9.71721         0.005453      0.014763      0.000781
     -4.20434     -3.37808      7.78857        -0.002179      0.006225     -0.005642
     -3.33831     -0.86372      7.87293        -0.010126      0.024204      0.011970
     -1.75665      0.13301      9.79163        -0.002134      0.013490     -0.000174
     -1.74371      1.34562      2.42604         0.002893      0.008957      0.001912
     -1.71905      1.12371      7.34712        -0.024816      0.022927      0.022326
     -1.04292      1.89670      4.89504        -0.007280      0.000133     -0.000697
     -0.78854      3.52075      6.96762        -0.021658     -0.005846      0.003539
     -0.73968     -1.33930      7.78454        -0.005693     -0.013819     -0.010243
     -0.52613     -1.04430     11.90050         0.005404      0.002676      0.000878
     -4.43203      1.96404      9.65535         0.624253      0.524102     -0.001126
      0.72609     -3.49349      7.68841         0.007345     -0.000574     -0.044061
      0.84611      5.57034      6.65817         0.004808     -0.003222     -0.007598
      0.77307      1.10355      3.06928        -0.002146      0.029428     -0.083829
      0.88001     -1.86744      9.83242        -0.005185     -0.001770      0.000036
      0.87899      1.42842      6.69741        -0.008560      0.024305      0.068598
      1.47888     -4.91953      9.80390         0.009911      0.010187     -0.004016
      1.92762     -1.14937      7.53119        -0.002699     -0.022587     -0.017212
      1.95888     -0.47901      4.85367         0.146098      0.516868      0.046999
     -2.09005      1.05776     12.22331         0.004991      0.018026     -0.028167
     -5.85290     -1.32780      7.24042         0.002295      0.007210      0.001457
     -1.75087      5.95383      7.17049        -0.015384     -0.021835      0.028190
     -0.58760     -5.67826      8.27321         0.027941      0.060138     -0.152370
      3.69693      0.89771      6.61661         0.020797      0.014280      0.069095
      4.54329      3.39188      6.99057         0.007373      0.007137      0.001065
     -4.60355     -1.84041      8.14818        -0.002289     -0.011578      0.002771
     -1.87228     -0.25017      8.20110         0.011359     -0.008093     -0.003893
     -1.86742     -0.30617     11.36309         0.004664     -0.016895      0.010003
     -0.66451      5.03172      6.38645        -0.018177      0.016228      0.024299
     -0.60520      1.96116      6.47221         0.036446     -0.014587     -0.011302
     -0.56574      1.96754      3.34174         0.039040     -0.021512     -0.005533
      0.73151     -1.93491      8.22392         0.016793      0.020774      0.002005
      0.75660     -1.94234     11.43898         0.004670     -0.002442      0.002919
      0.88119     -4.99778      8.30417        -0.023757     -0.022757      0.014612
      2.09074      0.23479      3.40416         0.000836      0.019398      0.199075
      4.92792      1.87772      6.46537        -0.011829     -0.013373      0.007659
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.49556025 eV

  ML energy  without entropy=     -319.49556025  ML energy(sigma->0) =     -319.49556025

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.19378564 E(eV): -.31949556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      115  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.23752   -14.99965   -13.83700     0.15263    -1.31945    -0.40286
  in kB     -30.34290   -29.86923   -27.55401     0.30393    -2.62745    -0.80223
  external pressure =      -29.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.26 kB
  Total+kin.   -30.343     -29.869     -27.554       0.304      -2.627      -0.802
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22758      6.49882         0.003881     -0.013274     -0.184985
      0.33282     -4.09202      4.78221         0.107031      0.846407      0.094955
      1.15024     -2.51313      4.79924        -0.854998     -1.894753     -0.043738
      0.26047     -1.98025      5.15357         0.028234     -0.008254     -0.022205
      1.42509     -2.45603      3.74165        -0.033321     -0.056820      0.030274
      1.93592     -2.69537      5.53625        -0.076044     -0.061288     -0.019345
     -5.02571     -1.76372      9.71721         0.005490      0.014877      0.000800
     -4.20434     -3.37807      7.78857        -0.002187      0.006257     -0.005682
     -3.33831     -0.86371      7.87294        -0.010179      0.024310      0.012018
     -1.75665      0.13301      9.79163        -0.002091      0.013528     -0.000171
     -1.74370      1.34562      2.42604         0.002921      0.009005      0.001924
     -1.71906      1.12372      7.34713        -0.024952      0.023074      0.022456
     -1.04292      1.89670      4.89504        -0.007317      0.000117     -0.000705
     -0.78855      3.52075      6.96762        -0.021812     -0.005884      0.003565
     -0.73969     -1.33931      7.78454        -0.005727     -0.013924     -0.010333
     -0.52613     -1.04429     11.90050         0.005440      0.002689      0.000887
     -4.43176      1.96427      9.65535         0.629062      0.528264     -0.001046
      0.72609     -3.49349      7.68839         0.007394     -0.000592     -0.044379
      0.84611      5.57034      6.65816         0.004825     -0.003238     -0.007635
      0.77307      1.10356      3.06924        -0.002130      0.029585     -0.084305
      0.88001     -1.86744      9.83242        -0.005224     -0.001782      0.000028
      0.87898      1.42843      6.69744        -0.008612      0.024435      0.069003
      1.47889     -4.91953      9.80390         0.009958      0.010246     -0.004036
      1.92762     -1.14938      7.53119        -0.002740     -0.022768     -0.017430
      1.95894     -0.47878      4.85369         0.146704      0.519397      0.047361
     -2.09005      1.05776     12.22329         0.005031      0.018152     -0.028336
     -5.85290     -1.32780      7.24042         0.002309      0.007252      0.001468
     -1.75088      5.95382      7.17050        -0.015485     -0.022020      0.028474
     -0.58758     -5.67823      8.27314         0.028073      0.060472     -0.153283
      3.69694      0.89772      6.61664         0.020930      0.014364      0.069519
      4.54329      3.39188      6.99058         0.007419      0.007176      0.001074
     -4.60355     -1.84041      8.14818        -0.002309     -0.011653      0.002798
     -1.87227     -0.25017      8.20110         0.011418     -0.008115     -0.003901
     -1.86742     -0.30618     11.36309         0.004687     -0.016982      0.010057
     -0.66452      5.03173      6.38645        -0.018297      0.016317      0.024451
     -0.60519      1.96116      6.47221         0.036652     -0.014658     -0.011363
     -0.56573      1.96753      3.34174         0.039278     -0.021665     -0.005564
      0.73152     -1.93490      8.22392         0.016894      0.020897      0.002000
      0.75660     -1.94234     11.43898         0.004699     -0.002459      0.002939
      0.88118     -4.99779      8.30417        -0.023889     -0.022915      0.014726
      2.09074      0.23479      3.40421         0.000860      0.019666      0.199943
      4.92792      1.87771      6.46537        -0.011874     -0.013445      0.007723
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.49900528 eV

  ML energy  without entropy=     -319.49900528  ML energy(sigma->0) =     -319.49900528

      MLFF:  cpu time      0.0099: real time      0.0277
     LOOP+:  cpu time      0.0099: real time      0.0277

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.19520312 E(eV): -.31949901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      116  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.24411   -15.00759   -13.83957     0.14546    -1.32108    -0.40323
  in kB     -30.35603   -29.88504   -27.55912     0.28966    -2.63071    -0.80296
  external pressure =      -29.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.27 kB
  Total+kin.   -30.356     -29.885     -27.559       0.290      -2.631      -0.803
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22758      6.49877         0.003986     -0.013116     -0.185742
      0.33288     -4.09152      4.78227         0.107752      0.852917      0.095427
      1.14974     -2.51423      4.79922        -0.860900     -1.907398     -0.044033
      0.26054     -1.98027      5.15352         0.028724     -0.008533     -0.022476
      1.42502     -2.45616      3.74172        -0.033688     -0.057416      0.030771
      1.93575     -2.69551      5.53620        -0.076821     -0.061804     -0.019700
     -5.02570     -1.76371      9.71721         0.005528      0.014990      0.000820
     -4.20434     -3.37807      7.78857        -0.002196      0.006289     -0.005721
     -3.33832     -0.86370      7.87294        -0.010232      0.024414      0.012065
     -1.75665      0.13302      9.79163        -0.002048      0.013565     -0.000168
     -1.74370      1.34562      2.42604         0.002949      0.009053      0.001937
     -1.71907      1.12373      7.34714        -0.025087      0.023221      0.022585
     -1.04292      1.89670      4.89504        -0.007354      0.000101     -0.000712
     -0.78856      3.52075      6.96762        -0.021966     -0.005921      0.003591
     -0.73969     -1.33931      7.78454        -0.005760     -0.014029     -0.010424
     -0.52612     -1.04429     11.90050         0.005475      0.002703      0.000896
     -4.43148      1.96450      9.65534         0.633853      0.532411     -0.000965
      0.72609     -3.49349      7.68837         0.007444     -0.000609     -0.044696
      0.84611      5.57034      6.65816         0.004841     -0.003254     -0.007671
      0.77307      1.10358      3.06920        -0.002114      0.029739     -0.084779
      0.88001     -1.86744      9.83242        -0.005262     -0.001794      0.000020
      0.87898      1.42845      6.69747        -0.008663      0.024565      0.069405
      1.47889     -4.91952      9.80390         0.010006      0.010304     -0.004055
      1.92762     -1.14939      7.53118        -0.002781     -0.022948     -0.017650
      1.95901     -0.47855      4.85371         0.147298      0.521892      0.047721
     -2.09005      1.05777     12.22328         0.005071      0.018278     -0.028503
     -5.85290     -1.32780      7.24042         0.002322      0.007294      0.001478
     -1.75088      5.95381      7.17052        -0.015586     -0.022206      0.028758
     -0.58757     -5.67821      8.27307         0.028203      0.060804     -0.154189
      3.69695      0.89772      6.61667         0.021063      0.014448      0.069940
      4.54330      3.39188      6.99058         0.007464      0.007214      0.001082
     -4.60355     -1.84042      8.14818        -0.002330     -0.011727      0.002824
     -1.87227     -0.25017      8.20110         0.011477     -0.008135     -0.003910
     -1.86742     -0.30618     11.36310         0.004710     -0.017067      0.010110
     -0.66452      5.03173      6.38646        -0.018416      0.016406      0.024601
     -0.60518      1.96115      6.47221         0.036855     -0.014727     -0.011422
     -0.56572      1.96753      3.34173         0.039514     -0.021816     -0.005596
      0.73152     -1.93490      8.22392         0.016995      0.021019      0.001995
      0.75660     -1.94235     11.43898         0.004728     -0.002476      0.002960
      0.88118     -4.99779      8.30417        -0.024020     -0.023071      0.014839
      2.09074      0.23480      3.40426         0.000884      0.019935      0.200800
      4.92792      1.87771      6.46537        -0.011919     -0.013515      0.007786
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.50246668 eV

  ML energy  without entropy=     -319.50246668  ML energy(sigma->0) =     -319.50246668

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.19661776 E(eV): -.31950247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      117  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.25068   -15.01549   -13.84212     0.13833    -1.32271    -0.40359
  in kB     -30.36911   -29.90078   -27.56420     0.27545    -2.63394    -0.80368
  external pressure =      -29.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.28 kB
  Total+kin.   -30.369     -29.900     -27.564       0.276      -2.634      -0.804
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22757      6.49872         0.004092     -0.012955     -0.186487
      0.33294     -4.09103      4.78232         0.108466      0.859400      0.095893
      1.14925     -2.51533      4.79919        -0.866765     -1.919962     -0.044324
      0.26060     -1.98029      5.15347         0.029216     -0.008815     -0.022747
      1.42494     -2.45629      3.74179        -0.034055     -0.058013      0.031269
      1.93557     -2.69565      5.53616        -0.077599     -0.062320     -0.020056
     -5.02570     -1.76370      9.71721         0.005564      0.015102      0.000839
     -4.20435     -3.37807      7.78856        -0.002204      0.006320     -0.005759
     -3.33832     -0.86369      7.87295        -0.010285      0.024516      0.012111
     -1.75666      0.13303      9.79163        -0.002004      0.013602     -0.000164
     -1.74370      1.34563      2.42604         0.002976      0.009101      0.001949
     -1.71908      1.12374      7.34715        -0.025221      0.023367      0.022713
     -1.04293      1.89670      4.89504        -0.007390      0.000084     -0.000720
     -0.78857      3.52074      6.96762        -0.022118     -0.005959      0.003617
     -0.73969     -1.33932      7.78453        -0.005793     -0.014133     -0.010515
     -0.52612     -1.04429     11.90050         0.005511      0.002716      0.000905
     -4.43121      1.96473      9.65534         0.638627      0.536544     -0.000882
      0.72610     -3.49349      7.68835         0.007493     -0.000626     -0.045012
      0.84611      5.57034      6.65816         0.004857     -0.003271     -0.007707
      0.77307      1.10359      3.06916        -0.002097      0.029893     -0.085249
      0.88001     -1.86745      9.83242        -0.005301     -0.001806      0.000011
      0.87897      1.42846      6.69750        -0.008713      0.024693      0.069805
      1.47890     -4.91952      9.80389         0.010053      0.010362     -0.004073
      1.92762     -1.14940      7.53117        -0.002822     -0.023128     -0.017870
      1.95907     -0.47833      4.85373         0.147882      0.524354      0.048080
     -2.09005      1.05778     12.22327         0.005111      0.018403     -0.028670
     -5.85290     -1.32779      7.24042         0.002336      0.007336      0.001488
     -1.75089      5.95380      7.17053        -0.015687     -0.022391      0.029042
     -0.58756     -5.67818      8.27301         0.028332      0.061132     -0.155088
      3.69696      0.89773      6.61670         0.021195      0.014531      0.070360
      4.54330      3.39189      6.99058         0.007510      0.007252      0.001090
     -4.60355     -1.84042      8.14818        -0.002350     -0.011800      0.002850
     -1.87227     -0.25018      8.20110         0.011534     -0.008155     -0.003917
     -1.86742     -0.30619     11.36310         0.004733     -0.017151      0.010162
     -0.66453      5.03174      6.38646        -0.018535      0.016495      0.024751
     -0.60517      1.96115      6.47220         0.037057     -0.014796     -0.011480
     -0.56571      1.96752      3.34173         0.039748     -0.021965     -0.005628
      0.73152     -1.93489      8.22392         0.017095      0.021140      0.001989
      0.75660     -1.94235     11.43898         0.004756     -0.002493      0.002980
      0.88117     -4.99780      8.30418        -0.024150     -0.023227      0.014951
      2.09074      0.23480      3.40431         0.000909      0.020207      0.201643
      4.92791      1.87771      6.46537        -0.011963     -0.013585      0.007850
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.50594433 eV

  ML energy  without entropy=     -319.50594433  ML energy(sigma->0) =     -319.50594433

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.19802962 E(eV): -.31950594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      118  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.25722   -15.02337   -13.84465     0.13123    -1.32432    -0.40394
  in kB     -30.38214   -29.91647   -27.56925     0.26132    -2.63716    -0.80438
  external pressure =      -29.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.29 kB
  Total+kin.   -30.382     -29.916     -27.569       0.262      -2.637      -0.804
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22757      6.49867         0.004198     -0.012791     -0.187220
      0.33300     -4.09054      4.78238         0.109173      0.865855      0.096353
      1.14875     -2.51643      4.79917        -0.872594     -1.932443     -0.044613
      0.26067     -1.98031      5.15342         0.029710     -0.009101     -0.023019
      1.42486     -2.45642      3.74187        -0.034423     -0.058612      0.031769
      1.93539     -2.69580      5.53611        -0.078377     -0.062837     -0.020412
     -5.02570     -1.76370      9.71721         0.005601      0.015215      0.000858
     -4.20435     -3.37806      7.78856        -0.002212      0.006351     -0.005798
     -3.33833     -0.86368      7.87295        -0.010337      0.024616      0.012156
     -1.75666      0.13303      9.79163        -0.001959      0.013637     -0.000161
     -1.74370      1.34563      2.42604         0.003004      0.009149      0.001961
     -1.71909      1.12375      7.34716        -0.025353      0.023512      0.022840
     -1.04293      1.89670      4.89504        -0.007426      0.000067     -0.000727
     -0.78858      3.52074      6.96763        -0.022271     -0.005995      0.003643
     -0.73969     -1.33933      7.78453        -0.005826     -0.014237     -0.010605
     -0.52612     -1.04429     11.90051         0.005546      0.002729      0.000914
     -4.43093      1.96496      9.65534         0.643383      0.540663     -0.000798
      0.72610     -3.49349      7.68833         0.007542     -0.000644     -0.045327
      0.84612      5.57034      6.65815         0.004872     -0.003288     -0.007743
      0.77306      1.10360      3.06913        -0.002079      0.030044     -0.085715
      0.88001     -1.86745      9.83242        -0.005339     -0.001818      0.000003
      0.87897      1.42847      6.69753        -0.008763      0.024820      0.070203
      1.47890     -4.91951      9.80389         0.010099      0.010420     -0.004092
      1.92761     -1.14941      7.53116        -0.002863     -0.023308     -0.018091
      1.95913     -0.47810      4.85375         0.148454      0.526782      0.048437
     -2.09004      1.05779     12.22326         0.005151      0.018528     -0.028835
     -5.85290     -1.32779      7.24042         0.002350      0.007378      0.001498
     -1.75090      5.95379      7.17054        -0.015787     -0.022575      0.029327
     -0.58755     -5.67815      8.27294         0.028458      0.061458     -0.155982
      3.69697      0.89774      6.61673         0.021326      0.014613      0.070777
      4.54330      3.39189      6.99058         0.007555      0.007290      0.001099
     -4.60355     -1.84042      8.14818        -0.002370     -0.011873      0.002877
     -1.87227     -0.25018      8.20110         0.011591     -0.008173     -0.003925
     -1.86742     -0.30619     11.36310         0.004755     -0.017234      0.010214
     -0.66453      5.03174      6.38647        -0.018653      0.016584      0.024899
     -0.60516      1.96114      6.47220         0.037257     -0.014863     -0.011538
     -0.56570      1.96752      3.34173         0.039981     -0.022113     -0.005660
      0.73153     -1.93489      8.22392         0.017195      0.021260      0.001983
      0.75661     -1.94235     11.43898         0.004784     -0.002510      0.003000
      0.88117     -4.99780      8.30418        -0.024278     -0.023382      0.015062
      2.09074      0.23481      3.40436         0.000935      0.020480      0.202475
      4.92791      1.87770      6.46538        -0.012006     -0.013654      0.007914
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.50943811 eV

  ML energy  without entropy=     -319.50943811  ML energy(sigma->0) =     -319.50943811

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.19943874 E(eV): -.31950944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      119  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.26374   -15.03122   -13.84717     0.12417    -1.32592    -0.40429
  in kB     -30.39511   -29.93210   -27.57426     0.24726    -2.64035    -0.80508
  external pressure =      -29.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.30 kB
  Total+kin.   -30.395     -29.932     -27.574       0.247      -2.640      -0.805
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22757      6.49863         0.004304     -0.012623     -0.187943
      0.33306     -4.09005      4.78243         0.109873      0.872280      0.096807
      1.14826     -2.51752      4.79914        -0.878387     -1.944840     -0.044898
      0.26073     -1.98033      5.15337         0.030205     -0.009391     -0.023292
      1.42478     -2.45656      3.74194        -0.034791     -0.059213      0.032271
      1.93521     -2.69594      5.53606        -0.079155     -0.063353     -0.020769
     -5.02570     -1.76369      9.71721         0.005637      0.015326      0.000878
     -4.20435     -3.37806      7.78856        -0.002221      0.006381     -0.005837
     -3.33833     -0.86367      7.87296        -0.010388      0.024714      0.012201
     -1.75666      0.13304      9.79163        -0.001913      0.013672     -0.000158
     -1.74370      1.34564      2.42605         0.003031      0.009196      0.001973
     -1.71911      1.12376      7.34717        -0.025485      0.023657      0.022966
     -1.04293      1.89670      4.89504        -0.007461      0.000050     -0.000734
     -0.78859      3.52074      6.96763        -0.022423     -0.006032      0.003669
     -0.73970     -1.33933      7.78452        -0.005859     -0.014341     -0.010695
     -0.52612     -1.04429     11.90051         0.005581      0.002742      0.000923
     -4.43066      1.96519      9.65534         0.648121      0.544768     -0.000712
      0.72610     -3.49349      7.68831         0.007592     -0.000661     -0.045642
      0.84612      5.57033      6.65815         0.004887     -0.003305     -0.007778
      0.77306      1.10362      3.06909        -0.002061      0.030194     -0.086179
      0.88000     -1.86745      9.83242        -0.005378     -0.001829     -0.000006
      0.87897      1.42848      6.69756        -0.008813      0.024946      0.070598
      1.47890     -4.91951      9.80389         0.010145      0.010477     -0.004110
      1.92761     -1.14942      7.53116        -0.002904     -0.023487     -0.018312
      1.95920     -0.47788      4.85377         0.149015      0.529175      0.048792
     -2.09004      1.05780     12.22324         0.005191      0.018653     -0.029000
     -5.85290     -1.32779      7.24042         0.002363      0.007419      0.001508
     -1.75090      5.95378      7.17055        -0.015887     -0.022759      0.029613
     -0.58754     -5.67813      8.27287         0.028583      0.061780     -0.156869
      3.69698      0.89774      6.61676         0.021456      0.014695      0.071191
      4.54331      3.39189      6.99058         0.007600      0.007328      0.001107
     -4.60356     -1.84042      8.14818        -0.002391     -0.011945      0.002903
     -1.87226     -0.25018      8.20110         0.011647     -0.008191     -0.003932
     -1.86742     -0.30620     11.36310         0.004777     -0.017315      0.010264
     -0.66454      5.03174      6.38648        -0.018771      0.016672      0.025047
     -0.60515      1.96114      6.47220         0.037454     -0.014930     -0.011594
     -0.56570      1.96751      3.34173         0.040211     -0.022259     -0.005692
      0.73153     -1.93488      8.22392         0.017294      0.021380      0.001977
      0.75661     -1.94235     11.43898         0.004812     -0.002527      0.003020
      0.88116     -4.99781      8.30418        -0.024405     -0.023536      0.015172
      2.09074      0.23481      3.40441         0.000961      0.020755      0.203294
      4.92791      1.87770      6.46538        -0.012048     -0.013722      0.007977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.51294789 eV

  ML energy  without entropy=     -319.51294789  ML energy(sigma->0) =     -319.51294789

      MLFF:  cpu time      0.0098: real time      0.0205
     LOOP+:  cpu time      0.0098: real time      0.0205

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.20084517 E(eV): -.31951295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      120  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.27022   -15.03904   -13.84967     0.11715    -1.32752    -0.40464
  in kB     -30.40803   -29.94766   -27.57924     0.23328    -2.64353    -0.80577
  external pressure =      -29.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.31 kB
  Total+kin.   -30.408     -29.947     -27.579       0.233      -2.644      -0.806
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22756      6.49858         0.004412     -0.012452     -0.188655
      0.33313     -4.08956      4.78249         0.110566      0.878676      0.097254
      1.14776     -2.51862      4.79912        -0.884142     -1.957155     -0.045180
      0.26080     -1.98035      5.15331         0.030701     -0.009685     -0.023565
      1.42471     -2.45669      3.74201        -0.035159     -0.059815      0.032774
      1.93504     -2.69608      5.53602        -0.079934     -0.063870     -0.021126
     -5.02570     -1.76368      9.71721         0.005673      0.015437      0.000898
     -4.20435     -3.37806      7.78856        -0.002229      0.006412     -0.005875
     -3.33834     -0.86366      7.87296        -0.010439      0.024810      0.012244
     -1.75666      0.13304      9.79163        -0.001867      0.013706     -0.000154
     -1.74370      1.34564      2.42605         0.003059      0.009242      0.001985
     -1.71912      1.12377      7.34718        -0.025615      0.023801      0.023091
     -1.04294      1.89670      4.89504        -0.007496      0.000032     -0.000742
     -0.78860      3.52074      6.96763        -0.022574     -0.006068      0.003694
     -0.73970     -1.33934      7.78452        -0.005892     -0.014445     -0.010786
     -0.52611     -1.04429     11.90051         0.005616      0.002755      0.000932
     -4.43039      1.96542      9.65534         0.652842      0.548858     -0.000625
      0.72611     -3.49349      7.68829         0.007641     -0.000678     -0.045955
      0.84612      5.57033      6.65815         0.004903     -0.003322     -0.007813
      0.77306      1.10363      3.06906        -0.002043      0.030343     -0.086639
      0.88000     -1.86745      9.83242        -0.005416     -0.001841     -0.000015
      0.87896      1.42849      6.69759        -0.008862      0.025071      0.070990
      1.47891     -4.91950      9.80389         0.010190      0.010533     -0.004128
      1.92761     -1.14943      7.53115        -0.002946     -0.023666     -0.018535
      1.95926     -0.47766      4.85379         0.149564      0.531535      0.049146
     -2.09004      1.05780     12.22323         0.005231      0.018777     -0.029163
     -5.85290     -1.32778      7.24042         0.002377      0.007460      0.001518
     -1.75091      5.95377      7.17057        -0.015986     -0.022943      0.029899
     -0.58752     -5.67810      8.27281         0.028706      0.062100     -0.157749
      3.69699      0.89775      6.61679         0.021585      0.014776      0.071604
      4.54331      3.39190      6.99058         0.007645      0.007365      0.001116
     -4.60356     -1.84043      8.14818        -0.002411     -0.012016      0.002930
     -1.87226     -0.25018      8.20109         0.011703     -0.008208     -0.003939
     -1.86741     -0.30620     11.36311         0.004798     -0.017395      0.010314
     -0.66454      5.03175      6.38648        -0.018889      0.016760      0.025194
     -0.60514      1.96114      6.47220         0.037651     -0.014995     -0.011650
     -0.56569      1.96750      3.34173         0.040440     -0.022404     -0.005724
      0.73154     -1.93488      8.22392         0.017392      0.021498      0.001970
      0.75661     -1.94235     11.43898         0.004840     -0.002543      0.003040
      0.88115     -4.99782      8.30419        -0.024531     -0.023688      0.015281
      2.09074      0.23482      3.40446         0.000988      0.021031      0.204100
      4.92791      1.87770      6.46538        -0.012089     -0.013789      0.008041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.51647353 eV

  ML energy  without entropy=     -319.51647353  ML energy(sigma->0) =     -319.51647353

      MLFF:  cpu time      0.0098: real time      0.0241
     LOOP+:  cpu time      0.0098: real time      0.0241

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.20224894 E(eV): -.31951647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      121  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.27668   -15.04682   -13.85215     0.11016    -1.32910    -0.40498
  in kB     -30.42090   -29.96317   -27.58418     0.21937    -2.64668    -0.80645
  external pressure =      -29.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.32 kB
  Total+kin.   -30.421     -29.963     -27.584       0.220      -2.647      -0.806
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12487      0.22756      6.49853         0.004520     -0.012279     -0.189356
      0.33319     -4.08907      4.78254         0.111252      0.885043      0.097696
      1.14727     -2.51971      4.79909        -0.889861     -1.969386     -0.045460
      0.26087     -1.98037      5.15326         0.031198     -0.009983     -0.023839
      1.42463     -2.45682      3.74208        -0.035528     -0.060419      0.033279
      1.93486     -2.69622      5.53597        -0.080713     -0.064388     -0.021484
     -5.02569     -1.76368      9.71721         0.005709      0.015547      0.000918
     -4.20435     -3.37806      7.78855        -0.002237      0.006441     -0.005913
     -3.33834     -0.86365      7.87297        -0.010489      0.024905      0.012286
     -1.75666      0.13305      9.79163        -0.001820      0.013739     -0.000151
     -1.74370      1.34564      2.42605         0.003086      0.009289      0.001997
     -1.71913      1.12378      7.34719        -0.025743      0.023945      0.023215
     -1.04294      1.89670      4.89504        -0.007530      0.000014     -0.000749
     -0.78861      3.52073      6.96763        -0.022725     -0.006103      0.003720
     -0.73970     -1.33934      7.78451        -0.005924     -0.014548     -0.010876
     -0.52611     -1.04429     11.90051         0.005650      0.002768      0.000940
     -4.43011      1.96565      9.65534         0.657545      0.552934     -0.000536
      0.72611     -3.49349      7.68827         0.007691     -0.000694     -0.046268
      0.84612      5.57033      6.65814         0.004917     -0.003339     -0.007847
      0.77306      1.10364      3.06902        -0.002025      0.030490     -0.087095
      0.88000     -1.86745      9.83242        -0.005454     -0.001853     -0.000024
      0.87896      1.42850      6.69762        -0.008910      0.025195      0.071381
      1.47891     -4.91950      9.80389         0.010235      0.010589     -0.004145
      1.92761     -1.14944      7.53114        -0.002988     -0.023844     -0.018758
      1.95932     -0.47743      4.85382         0.150103      0.533862      0.049499
     -2.09004      1.05781     12.22322         0.005271      0.018901     -0.029325
     -5.85290     -1.32778      7.24043         0.002390      0.007501      0.001528
     -1.75092      5.95376      7.17058        -0.016085     -0.023127      0.030186
     -0.58751     -5.67808      8.27274         0.028827      0.062417     -0.158623
      3.69700      0.89776      6.61682         0.021714      0.014856      0.072014
      4.54331      3.39190      6.99058         0.007689      0.007402      0.001124
     -4.60356     -1.84043      8.14818        -0.002431     -0.012087      0.002957
     -1.87226     -0.25018      8.20109         0.011757     -0.008224     -0.003945
     -1.86741     -0.30620     11.36311         0.004818     -0.017473      0.010363
     -0.66454      5.03175      6.38649        -0.019006      0.016848      0.025340
     -0.60513      1.96113      6.47219         0.037845     -0.015060     -0.011704
     -0.56568      1.96750      3.34173         0.040667     -0.022548     -0.005756
      0.73154     -1.93487      8.22393         0.017489      0.021615      0.001964
      0.75661     -1.94235     11.43898         0.004868     -0.002560      0.003059
      0.88115     -4.99782      8.30419        -0.024656     -0.023840      0.015389
      2.09074      0.23482      3.40451         0.001015      0.021309      0.204895
      4.92790      1.87769      6.46538        -0.012129     -0.013856      0.008105
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.52001492 eV

  ML energy  without entropy=     -319.52001492  ML energy(sigma->0) =     -319.52001492

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.20365010 E(eV): -.31952001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      122  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.28312   -15.05458   -13.85462     0.10322    -1.33068    -0.40531
  in kB     -30.43371   -29.97861   -27.58910     0.20554    -2.64982    -0.80711
  external pressure =      -29.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.33 kB
  Total+kin.   -30.434     -29.978     -27.589       0.206      -2.650      -0.807
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22756      6.49849         0.004629     -0.012101     -0.190046
      0.33325     -4.08858      4.78259         0.111931      0.891380      0.098131
      1.14678     -2.52079      4.79907        -0.895542     -1.981532     -0.045736
      0.26094     -1.98039      5.15321         0.031697     -0.010284     -0.024113
      1.42455     -2.45696      3.74216        -0.035897     -0.061025      0.033785
      1.93468     -2.69637      5.53592        -0.081492     -0.064905     -0.021842
     -5.02569     -1.76367      9.71721         0.005744      0.015657      0.000939
     -4.20435     -3.37805      7.78855        -0.002245      0.006471     -0.005950
     -3.33834     -0.86364      7.87297        -0.010539      0.024997      0.012328
     -1.75666      0.13306      9.79163        -0.001772      0.013772     -0.000147
     -1.74370      1.34565      2.42605         0.003113      0.009335      0.002009
     -1.71914      1.12379      7.34720        -0.025871      0.024087      0.023338
     -1.04294      1.89670      4.89504        -0.007563     -0.000005     -0.000757
     -0.78862      3.52073      6.96763        -0.022876     -0.006138      0.003745
     -0.73970     -1.33935      7.78451        -0.005956     -0.014650     -0.010966
     -0.52611     -1.04429     11.90051         0.005685      0.002781      0.000949
     -4.42984      1.96588      9.65534         0.662229      0.556994     -0.000445
      0.72611     -3.49349      7.68826         0.007740     -0.000711     -0.046581
      0.84612      5.57033      6.65814         0.004932     -0.003357     -0.007881
      0.77306      1.10365      3.06898        -0.002006      0.030635     -0.087549
      0.88000     -1.86745      9.83242        -0.005492     -0.001865     -0.000033
      0.87896      1.42851      6.69765        -0.008958      0.025318      0.071769
      1.47892     -4.91950      9.80389         0.010279      0.010645     -0.004162
      1.92761     -1.14945      7.53113        -0.003030     -0.024022     -0.018983
      1.95938     -0.47721      4.85384         0.150630      0.536155      0.049849
     -2.09004      1.05782     12.22321         0.005311      0.019025     -0.029486
     -5.85290     -1.32778      7.24043         0.002403      0.007541      0.001537
     -1.75092      5.95375      7.17059        -0.016183     -0.023310      0.030474
     -0.58750     -5.67805      8.27268         0.028946      0.062731     -0.159491
      3.69701      0.89776      6.61685         0.021841      0.014936      0.072421
      4.54332      3.39190      6.99058         0.007733      0.007439      0.001132
     -4.60356     -1.84043      8.14818        -0.002452     -0.012157      0.002985
     -1.87225     -0.25019      8.20109         0.011811     -0.008239     -0.003951
     -1.86741     -0.30621     11.36311         0.004838     -0.017550      0.010411
     -0.66455      5.03176      6.38649        -0.019123      0.016936      0.025485
     -0.60513      1.96113      6.47219         0.038037     -0.015123     -0.011758
     -0.56567      1.96749      3.34173         0.040892     -0.022690     -0.005789
      0.73154     -1.93487      8.22393         0.017586      0.021731      0.001957
      0.75661     -1.94235     11.43898         0.004896     -0.002576      0.003079
      0.88114     -4.99783      8.30419        -0.024780     -0.023991      0.015496
      2.09074      0.23483      3.40456         0.001042      0.021588      0.205678
      4.92790      1.87769      6.46538        -0.012169     -0.013922      0.008168
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.52357192 eV

  ML energy  without entropy=     -319.52357192  ML energy(sigma->0) =     -319.52357192

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.20504868 E(eV): -.31952357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      123  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.28952   -15.06230   -13.85707     0.09631    -1.33224    -0.40564
  in kB     -30.44646   -29.99398   -27.59398     0.19179    -2.65293    -0.80777
  external pressure =      -29.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.34 kB
  Total+kin.   -30.446     -29.993     -27.594       0.192      -2.653      -0.808
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22755      6.49844         0.004738     -0.011921     -0.190725
      0.33331     -4.08810      4.78265         0.112602      0.897687      0.098561
      1.14629     -2.52188      4.79904        -0.901186     -1.993595     -0.046010
      0.26101     -1.98042      5.15316         0.032196     -0.010590     -0.024388
      1.42447     -2.45709      3.74223        -0.036266     -0.061633      0.034293
      1.93450     -2.69651      5.53588        -0.082272     -0.065423     -0.022201
     -5.02569     -1.76366      9.71721         0.005779      0.015766      0.000959
     -4.20435     -3.37805      7.78855        -0.002253      0.006500     -0.005988
     -3.33835     -0.86362      7.87298        -0.010588      0.025088      0.012368
     -1.75666      0.13306      9.79163        -0.001724      0.013803     -0.000144
     -1.74369      1.34565      2.42605         0.003141      0.009380      0.002021
     -1.71915      1.12380      7.34721        -0.025997      0.024229      0.023460
     -1.04295      1.89670      4.89504        -0.007596     -0.000024     -0.000764
     -0.78863      3.52073      6.96763        -0.023025     -0.006173      0.003771
     -0.73971     -1.33936      7.78450        -0.005988     -0.014753     -0.011056
     -0.52611     -1.04428     11.90051         0.005719      0.002793      0.000958
     -4.42957      1.96610      9.65534         0.666896      0.561040     -0.000353
      0.72612     -3.49349      7.68824         0.007790     -0.000727     -0.046892
      0.84613      5.57033      6.65814         0.004946     -0.003375     -0.007914
      0.77306      1.10367      3.06895        -0.001986      0.030779     -0.087999
      0.87999     -1.86745      9.83242        -0.005530     -0.001876     -0.000042
      0.87895      1.42852      6.69768        -0.009006      0.025440      0.072155
      1.47892     -4.91949      9.80388         0.010323      0.010701     -0.004180
      1.92761     -1.14946      7.53113        -0.003072     -0.024199     -0.019208
      1.95945     -0.47699      4.85386         0.151147      0.538414      0.050198
     -2.09003      1.05783     12.22320         0.005352      0.019148     -0.029646
     -5.85289     -1.32778      7.24043         0.002417      0.007581      0.001546
     -1.75093      5.95374      7.17060        -0.016281     -0.023493      0.030762
     -0.58749     -5.67802      8.27261         0.029063      0.063042     -0.160353
      3.69701      0.89777      6.61688         0.021968      0.015016      0.072827
      4.54332      3.39190      6.99058         0.007778      0.007475      0.001140
     -4.60356     -1.84044      8.14818        -0.002472     -0.012226      0.003012
     -1.87225     -0.25019      8.20109         0.011864     -0.008253     -0.003956
     -1.86741     -0.30621     11.36311         0.004857     -0.017626      0.010458
     -0.66455      5.03176      6.38650        -0.019239      0.017024      0.025630
     -0.60512      1.96113      6.47219         0.038228     -0.015186     -0.011810
     -0.56566      1.96749      3.34172         0.041116     -0.022830     -0.005821
      0.73155     -1.93486      8.22393         0.017682      0.021846      0.001950
      0.75661     -1.94235     11.43898         0.004923     -0.002592      0.003099
      0.88114     -4.99783      8.30420        -0.024903     -0.024141      0.015602
      2.09074      0.23483      3.40460         0.001071      0.021870      0.206448
      4.92790      1.87769      6.46539        -0.012208     -0.013988      0.008232
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.52714441 eV

  ML energy  without entropy=     -319.52714441  ML energy(sigma->0) =     -319.52714441

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.20644474 E(eV): -.31952714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      124  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.29590   -15.06998   -13.85950     0.08945    -1.33380    -0.40597
  in kB     -30.45916   -30.00929   -27.59883     0.17812    -2.65603    -0.80842
  external pressure =      -29.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.36 kB
  Total+kin.   -30.459     -30.009     -27.599       0.178      -2.656      -0.808
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22755      6.49839         0.004848     -0.011738     -0.191393
      0.33337     -4.08761      4.78270         0.113266      0.903963      0.098984
      1.14580     -2.52296      4.79902        -0.906791     -2.005573     -0.046280
      0.26108     -1.98044      5.15310         0.032697     -0.010899     -0.024663
      1.42439     -2.45722      3.74230        -0.036636     -0.062242      0.034802
      1.93432     -2.69665      5.53583        -0.083052     -0.065941     -0.022561
     -5.02569     -1.76366      9.71721         0.005813      0.015875      0.000980
     -4.20435     -3.37805      7.78855        -0.002261      0.006529     -0.006025
     -3.33835     -0.86361      7.87298        -0.010636      0.025177      0.012408
     -1.75666      0.13307      9.79163        -0.001675      0.013834     -0.000140
     -1.74369      1.34566      2.42605         0.003168      0.009426      0.002033
     -1.71916      1.12381      7.34722        -0.026122      0.024371      0.023581
     -1.04295      1.89670      4.89504        -0.007628     -0.000043     -0.000772
     -0.78864      3.52073      6.96763        -0.023175     -0.006207      0.003796
     -0.73971     -1.33936      7.78450        -0.006019     -0.014855     -0.011146
     -0.52611     -1.04428     11.90051         0.005753      0.002806      0.000967
     -4.42930      1.96633      9.65534         0.671544      0.565070     -0.000259
      0.72612     -3.49349      7.68822         0.007839     -0.000744     -0.047203
      0.84613      5.57033      6.65813         0.004960     -0.003393     -0.007947
      0.77306      1.10368      3.06891        -0.001966      0.030921     -0.088446
      0.87999     -1.86745      9.83242        -0.005568     -0.001888     -0.000051
      0.87895      1.42853      6.69771        -0.009054      0.025561      0.072538
      1.47893     -4.91949      9.80388         0.010366      0.010756     -0.004196
      1.92761     -1.14947      7.53112        -0.003114     -0.024375     -0.019433
      1.95951     -0.47677      4.85388         0.151652      0.540641      0.050546
     -2.09003      1.05783     12.22318         0.005392      0.019271     -0.029805
     -5.85289     -1.32777      7.24043         0.002430      0.007620      0.001555
     -1.75094      5.95373      7.17062        -0.016379     -0.023676      0.031051
     -0.58748     -5.67800      8.27255         0.029179      0.063350     -0.161209
      3.69702      0.89777      6.61691         0.022094      0.015094      0.073230
      4.54332      3.39191      6.99058         0.007821      0.007511      0.001148
     -4.60356     -1.84044      8.14819        -0.002493     -0.012294      0.003039
     -1.87225     -0.25019      8.20109         0.011916     -0.008265     -0.003961
     -1.86741     -0.30622     11.36312         0.004876     -0.017700      0.010505
     -0.66456      5.03176      6.38651        -0.019355      0.017112      0.025774
     -0.60511      1.96112      6.47218         0.038417     -0.015247     -0.011862
     -0.56565      1.96748      3.34172         0.041337     -0.022969     -0.005854
      0.73155     -1.93486      8.22393         0.017777      0.021960      0.001943
      0.75661     -1.94235     11.43898         0.004950     -0.002608      0.003118
      0.88113     -4.99784      8.30420        -0.025025     -0.024290      0.015707
      2.09074      0.23484      3.40465         0.001099      0.022153      0.207207
      4.92789      1.87768      6.46539        -0.012246     -0.014053      0.008295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.53073226 eV

  ML energy  without entropy=     -319.53073226  ML energy(sigma->0) =     -319.53073226

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.20783831 E(eV): -.31953073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      125  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.30224   -15.07764   -13.86192     0.08262    -1.33534    -0.40629
  in kB     -30.47180   -30.02453   -27.60365     0.16453    -2.65911    -0.80905
  external pressure =      -29.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.37 kB
  Total+kin.   -30.472     -30.024     -27.604       0.165      -2.659      -0.809
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22755      6.49835         0.004959     -0.011551     -0.192050
      0.33343     -4.08712      4.78275         0.113921      0.910208      0.099401
      1.14531     -2.52404      4.79899        -0.912359     -2.017465     -0.046548
      0.26115     -1.98046      5.15305         0.033199     -0.011212     -0.024939
      1.42431     -2.45736      3.74238        -0.037006     -0.062853      0.035312
      1.93415     -2.69679      5.53578        -0.083832     -0.066460     -0.022920
     -5.02568     -1.76365      9.71721         0.005847      0.015983      0.001001
     -4.20435     -3.37805      7.78854        -0.002269      0.006558     -0.006062
     -3.33836     -0.86360      7.87299        -0.010684      0.025264      0.012446
     -1.75666      0.13307      9.79163        -0.001625      0.013864     -0.000137
     -1.74369      1.34566      2.42605         0.003195      0.009470      0.002044
     -1.71917      1.12382      7.34722        -0.026246      0.024511      0.023702
     -1.04295      1.89670      4.89504        -0.007660     -0.000063     -0.000779
     -0.78864      3.52072      6.96764        -0.023324     -0.006240      0.003821
     -0.73971     -1.33937      7.78450        -0.006050     -0.014956     -0.011236
     -0.52610     -1.04428     11.90051         0.005787      0.002818      0.000976
     -4.42903      1.96656      9.65534         0.676174      0.569086     -0.000164
      0.72612     -3.49349      7.68820         0.007889     -0.000760     -0.047513
      0.84613      5.57033      6.65813         0.004974     -0.003411     -0.007979
      0.77306      1.10369      3.06888        -0.001946      0.031062     -0.088890
      0.87999     -1.86745      9.83242        -0.005606     -0.001900     -0.000061
      0.87894      1.42854      6.69774        -0.009100      0.025680      0.072919
      1.47893     -4.91948      9.80388         0.010408      0.010810     -0.004213
      1.92761     -1.14948      7.53111        -0.003156     -0.024552     -0.019660
      1.95957     -0.47655      4.85390         0.152146      0.542834      0.050892
     -2.09003      1.05784     12.22317         0.005432      0.019394     -0.029962
     -5.85289     -1.32777      7.24043         0.002443      0.007659      0.001565
     -1.75094      5.95372      7.17063        -0.016476     -0.023858      0.031340
     -0.58746     -5.67797      8.27248         0.029293      0.063656     -0.162058
      3.69703      0.89778      6.61694         0.022219      0.015172      0.073631
      4.54332      3.39191      6.99058         0.007865      0.007547      0.001157
     -4.60356     -1.84044      8.14819        -0.002513     -0.012362      0.003067
     -1.87225     -0.25019      8.20109         0.011968     -0.008277     -0.003966
     -1.86741     -0.30622     11.36312         0.004894     -0.017772      0.010550
     -0.66456      5.03177      6.38651        -0.019471      0.017199      0.025916
     -0.60510      1.96112      6.47218         0.038604     -0.015308     -0.011913
     -0.56564      1.96748      3.34172         0.041557     -0.023107     -0.005886
      0.73156     -1.93485      8.22393         0.017872      0.022073      0.001936
      0.75661     -1.94235     11.43898         0.004978     -0.002624      0.003137
      0.88113     -4.99784      8.30421        -0.025145     -0.024438      0.015811
      2.09074      0.23484      3.40470         0.001129      0.022437      0.207953
      4.92789      1.87768      6.46539        -0.012283     -0.014117      0.008359
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.53433533 eV

  ML energy  without entropy=     -319.53433533  ML energy(sigma->0) =     -319.53433533

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.20922943 E(eV): -.31953434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      126  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.30856   -15.08526   -13.86433     0.07584    -1.33688    -0.40660
  in kB     -30.48438   -30.03970   -27.60843     0.15102    -2.66217    -0.80968
  external pressure =      -29.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.38 kB
  Total+kin.   -30.484     -30.039     -27.608       0.151      -2.662      -0.810
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22755      6.49830         0.005071     -0.011361     -0.192697
      0.33349     -4.08664      4.78281         0.114570      0.916422      0.099812
      1.14483     -2.52512      4.79897        -0.917889     -2.029271     -0.046812
      0.26122     -1.98049      5.15300         0.033701     -0.011529     -0.025215
      1.42423     -2.45749      3.74245        -0.037376     -0.063466      0.035824
      1.93397     -2.69693      5.53573        -0.084612     -0.066979     -0.023280
     -5.02568     -1.76365      9.71721         0.005881      0.016090      0.001022
     -4.20435     -3.37804      7.78854        -0.002277      0.006586     -0.006099
     -3.33836     -0.86359      7.87299        -0.010732      0.025349      0.012484
     -1.75666      0.13308      9.79163        -0.001575      0.013894     -0.000133
     -1.74369      1.34566      2.42605         0.003223      0.009515      0.002056
     -1.71918      1.12383      7.34723        -0.026369      0.024651      0.023821
     -1.04296      1.89670      4.89504        -0.007691     -0.000083     -0.000787
     -0.78865      3.52072      6.96764        -0.023472     -0.006274      0.003846
     -0.73971     -1.33937      7.78449        -0.006081     -0.015058     -0.011326
     -0.52610     -1.04428     11.90051         0.005820      0.002831      0.000984
     -4.42876      1.96679      9.65534         0.680786      0.573086     -0.000068
      0.72613     -3.49349      7.68818         0.007939     -0.000775     -0.047822
      0.84613      5.57032      6.65813         0.004988     -0.003430     -0.008011
      0.77306      1.10370      3.06884        -0.001925      0.031201     -0.089331
      0.87999     -1.86745      9.83242        -0.005643     -0.001911     -0.000070
      0.87894      1.42855      6.69777        -0.009147      0.025799      0.073298
      1.47893     -4.91948      9.80388         0.010450      0.010864     -0.004229
      1.92760     -1.14949      7.53110        -0.003198     -0.024727     -0.019888
      1.95963     -0.47633      4.85392         0.152629      0.544993      0.051236
     -2.09003      1.05785     12.22316         0.005473      0.019517     -0.030119
     -5.85289     -1.32777      7.24043         0.002456      0.007698      0.001573
     -1.75095      5.95371      7.17064        -0.016573     -0.024040      0.031630
     -0.58745     -5.67795      8.27242         0.029405      0.063959     -0.162901
      3.69704      0.89779      6.61697         0.022343      0.015250      0.074029
      4.54333      3.39191      6.99058         0.007908      0.007582      0.001165
     -4.60356     -1.84044      8.14819        -0.002534     -0.012429      0.003095
     -1.87224     -0.25019      8.20109         0.012019     -0.008288     -0.003970
     -1.86741     -0.30622     11.36312         0.004911     -0.017843      0.010595
     -0.66457      5.03177      6.38652        -0.019586      0.017286      0.026059
     -0.60509      1.96112      6.47218         0.038789     -0.015367     -0.011962
     -0.56563      1.96747      3.34172         0.041776     -0.023243     -0.005919
      0.73156     -1.93485      8.22393         0.017966      0.022186      0.001928
      0.75661     -1.94235     11.43899         0.005005     -0.002639      0.003157
      0.88112     -4.99785      8.30421        -0.025264     -0.024584      0.015914
      2.09074      0.23485      3.40475         0.001158      0.022723      0.208688
      4.92789      1.87768      6.46539        -0.012319     -0.014180      0.008422
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.53795350 eV

  ML energy  without entropy=     -319.53795350  ML energy(sigma->0) =     -319.53795350

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.21061813 E(eV): -.31953795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      127  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.31487   -15.09289   -13.86677     0.06907    -1.33835    -0.40688
  in kB     -30.49693   -30.05490   -27.61330     0.13754    -2.66510    -0.81024
  external pressure =      -29.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.39 kB
  Total+kin.   -30.497     -30.054     -27.613       0.138      -2.665      -0.810
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22754      6.49826         0.005183     -0.011168     -0.193333
      0.33355     -4.08615      4.78286         0.115210      0.922605      0.100217
      1.14434     -2.52619      4.79894        -0.923388     -2.041006     -0.047058
      0.26129     -1.98051      5.15294         0.034205     -0.011850     -0.025492
      1.42415     -2.45763      3.74253        -0.037747     -0.064080      0.036337
      1.93379     -2.69708      5.53568        -0.085392     -0.067498     -0.023641
     -5.02568     -1.76364      9.71721         0.005915      0.016197      0.001044
     -4.20435     -3.37804      7.78854        -0.002285      0.006614     -0.006136
     -3.33837     -0.86358      7.87300        -0.010779      0.025432      0.012521
     -1.75666      0.13308      9.79163        -0.001524      0.013922     -0.000130
     -1.74369      1.34567      2.42605         0.003250      0.009559      0.002068
     -1.71919      1.12384      7.34724        -0.026490      0.024791      0.023940
     -1.04296      1.89670      4.89504        -0.007722     -0.000104     -0.000794
     -0.78866      3.52072      6.96764        -0.023620     -0.006306      0.003871
     -0.73972     -1.33938      7.78449        -0.006112     -0.015159     -0.011416
     -0.52610     -1.04428     11.90051         0.005854      0.002843      0.000993
     -4.42848      1.96702      9.65534         0.685379      0.577070      0.000030
      0.72613     -3.49349      7.68816         0.007988     -0.000791     -0.048131
      0.84613      5.57032      6.65812         0.005001     -0.003449     -0.008043
      0.77306      1.10372      3.06880        -0.001904      0.031339     -0.089768
      0.87998     -1.86745      9.83242        -0.005681     -0.001923     -0.000080
      0.87894      1.42856      6.69780        -0.009193      0.025916      0.073675
      1.47894     -4.91947      9.80388         0.010492      0.010918     -0.004245
      1.92760     -1.14950      7.53109        -0.003241     -0.024903     -0.020116
      1.95969     -0.47612      4.85394         0.153101      0.547120      0.051579
     -2.09002      1.05786     12.22315         0.005513      0.019639     -0.030275
     -5.85289     -1.32776      7.24043         0.002468      0.007736      0.001582
     -1.75096      5.95370      7.17065        -0.016669     -0.024222      0.031921
     -0.58744     -5.67792      8.27235         0.029524      0.064273     -0.163754
      3.69705      0.89779      6.61700         0.022466      0.015327      0.074426
      4.54333      3.39192      6.99058         0.007952      0.007617      0.001173
     -4.60356     -1.84045      8.14819        -0.002554     -0.012496      0.003123
     -1.87224     -0.25020      8.20109         0.012069     -0.008298     -0.003973
     -1.86741     -0.30623     11.36312         0.004928     -0.017912      0.010639
     -0.66457      5.03178      6.38652        -0.019701      0.017374      0.026200
     -0.60508      1.96111      6.47218         0.038972     -0.015426     -0.012011
     -0.56562      1.96747      3.34172         0.041992     -0.023378     -0.005952
      0.73157     -1.93484      8.22393         0.018059      0.022297      0.001920
      0.75662     -1.94235     11.43899         0.005031     -0.002655      0.003176
      0.88111     -4.99785      8.30421        -0.025382     -0.024730      0.016016
      2.09074      0.23485      3.40479         0.001189      0.023011      0.209411
      4.92789      1.87767      6.46539        -0.012355     -0.014242      0.008486
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.54158665 eV

  ML energy  without entropy=     -319.54158665  ML energy(sigma->0) =     -319.54158665

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.21200445 E(eV): -.31954159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      128  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.32113   -15.10044   -13.86915     0.06237    -1.33987    -0.40718
  in kB     -30.50940   -30.06993   -27.61803     0.12419    -2.66811    -0.81084
  external pressure =      -29.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.40 kB
  Total+kin.   -30.509     -30.069     -27.618       0.124      -2.668      -0.811
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22754      6.49821         0.005296     -0.010973     -0.193959
      0.33361     -4.08567      4.78291         0.115842      0.928755      0.100616
      1.14385     -2.52727      4.79892        -0.928841     -2.052641     -0.047315
      0.26136     -1.98054      5.15289         0.034710     -0.012175     -0.025769
      1.42407     -2.45776      3.74261        -0.038118     -0.064697      0.036851
      1.93361     -2.69722      5.53563        -0.086172     -0.068018     -0.024001
     -5.02568     -1.76363      9.71721         0.005948      0.016303      0.001065
     -4.20436     -3.37804      7.78854        -0.002293      0.006642     -0.006172
     -3.33837     -0.86357      7.87300        -0.010825      0.025514      0.012556
     -1.75666      0.13309      9.79163        -0.001473      0.013950     -0.000126
     -1.74369      1.34567      2.42605         0.003277      0.009603      0.002080
     -1.71920      1.12385      7.34725        -0.026610      0.024929      0.024057
     -1.04296      1.89670      4.89504        -0.007752     -0.000125     -0.000802
     -0.78867      3.52072      6.96764        -0.023768     -0.006339      0.003896
     -0.73972     -1.33939      7.78448        -0.006143     -0.015259     -0.011505
     -0.52610     -1.04428     11.90051         0.005887      0.002855      0.001002
     -4.42821      1.96725      9.65534         0.689953      0.581038      0.000130
      0.72613     -3.49349      7.68814         0.008038     -0.000806     -0.048439
      0.84614      5.57032      6.65812         0.005014     -0.003468     -0.008074
      0.77306      1.10373      3.06877        -0.001883      0.031475     -0.090203
      0.87998     -1.86745      9.83242        -0.005718     -0.001934     -0.000090
      0.87893      1.42857      6.69783        -0.009238      0.026033      0.074049
      1.47894     -4.91947      9.80388         0.010533      0.010971     -0.004261
      1.92760     -1.14951      7.53109        -0.003284     -0.025077     -0.020345
      1.95975     -0.47590      4.85396         0.153562      0.549213      0.051920
     -2.09002      1.05787     12.22314         0.005554      0.019761     -0.030429
     -5.85289     -1.32776      7.24043         0.002481      0.007775      0.001591
     -1.75096      5.95369      7.17067        -0.016765     -0.024404      0.032212
     -0.58743     -5.67790      8.27229         0.029633      0.064572     -0.164587
      3.69706      0.89780      6.61703         0.022589      0.015403      0.074820
      4.54333      3.39192      6.99058         0.007994      0.007652      0.001181
     -4.60356     -1.84045      8.14819        -0.002574     -0.012561      0.003151
     -1.87224     -0.25020      8.20109         0.012118     -0.008307     -0.003976
     -1.86740     -0.30623     11.36313         0.004944     -0.017980      0.010683
     -0.66458      5.03178      6.38653        -0.019816      0.017461      0.026340
     -0.60507      1.96111      6.47217         0.039154     -0.015484     -0.012058
     -0.56561      1.96746      3.34172         0.042207     -0.023512     -0.005984
      0.73157     -1.93484      8.22393         0.018151      0.022407      0.001912
      0.75662     -1.94235     11.43899         0.005058     -0.002670      0.003195
      0.88111     -4.99786      8.30422        -0.025499     -0.024875      0.016116
      2.09074      0.23486      3.40484         0.001219      0.023300      0.210123
      4.92788      1.87767      6.46540        -0.012390     -0.014304      0.008549
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.54523466 eV

  ML energy  without entropy=     -319.54523466  ML energy(sigma->0) =     -319.54523466

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.21338844 E(eV): -.31954523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      129  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.32736   -15.10796   -13.87152     0.05570    -1.34136    -0.40747
  in kB     -30.52181   -30.08491   -27.62275     0.11092    -2.67109    -0.81142
  external pressure =      -29.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.41 kB
  Total+kin.   -30.522     -30.084     -27.623       0.111      -2.671      -0.811
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22754      6.49816         0.005409     -0.010774     -0.194574
      0.33367     -4.08518      4.78297         0.116465      0.934873      0.101009
      1.14337     -2.52834      4.79889        -0.934256     -2.064191     -0.047567
      0.26143     -1.98056      5.15284         0.035215     -0.012504     -0.026047
      1.42400     -2.45790      3.74268        -0.038489     -0.065315      0.037367
      1.93343     -2.69736      5.53558        -0.086953     -0.068539     -0.024362
     -5.02567     -1.76363      9.71721         0.005981      0.016408      0.001087
     -4.20436     -3.37804      7.78854        -0.002301      0.006669     -0.006209
     -3.33837     -0.86356      7.87301        -0.010871      0.025593      0.012591
     -1.75666      0.13309      9.79163        -0.001420      0.013977     -0.000122
     -1.74369      1.34567      2.42605         0.003304      0.009646      0.002092
     -1.71921      1.12386      7.34726        -0.026729      0.025067      0.024174
     -1.04297      1.89670      4.89504        -0.007782     -0.000146     -0.000809
     -0.78868      3.52071      6.96764        -0.023915     -0.006370      0.003920
     -0.73972     -1.33939      7.78448        -0.006173     -0.015360     -0.011595
     -0.52609     -1.04428     11.90051         0.005920      0.002867      0.001011
     -4.42794      1.96747      9.65534         0.694508      0.584991      0.000230
      0.72613     -3.49349      7.68812         0.008088     -0.000822     -0.048746
      0.84614      5.57032      6.65812         0.005027     -0.003487     -0.008105
      0.77306      1.10374      3.06873        -0.001861      0.031609     -0.090634
      0.87998     -1.86745      9.83242        -0.005755     -0.001946     -0.000100
      0.87893      1.42858      6.69786        -0.009284      0.026148      0.074421
      1.47895     -4.91947      9.80387         0.010573      0.011024     -0.004276
      1.92760     -1.14952      7.53108        -0.003327     -0.025252     -0.020575
      1.95981     -0.47569      4.85398         0.154011      0.551274      0.052259
     -2.09002      1.05787     12.22312         0.005595      0.019882     -0.030583
     -5.85289     -1.32776      7.24043         0.002494      0.007812      0.001599
     -1.75097      5.95368      7.17068        -0.016860     -0.024585      0.032504
     -0.58742     -5.67787      8.27222         0.029741      0.064870     -0.165416
      3.69707      0.89780      6.61706         0.022710      0.015479      0.075212
      4.54334      3.39192      6.99058         0.008037      0.007686      0.001189
     -4.60356     -1.84045      8.14819        -0.002595     -0.012626      0.003180
     -1.87224     -0.25020      8.20109         0.012166     -0.008315     -0.003979
     -1.86740     -0.30624     11.36313         0.004960     -0.018047      0.010725
     -0.66458      5.03178      6.38653        -0.019930      0.017548      0.026480
     -0.60506      1.96111      6.47217         0.039334     -0.015541     -0.012105
     -0.56560      1.96746      3.34172         0.042420     -0.023644     -0.006017
      0.73157     -1.93483      8.22393         0.018243      0.022517      0.001904
      0.75662     -1.94235     11.43899         0.005084     -0.002685      0.003214
      0.88110     -4.99787      8.30422        -0.025615     -0.025019      0.016216
      2.09074      0.23486      3.40489         0.001251      0.023591      0.210823
      4.92788      1.87767      6.46540        -0.012423     -0.014365      0.008613
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.54889739 eV

  ML energy  without entropy=     -319.54889739  ML energy(sigma->0) =     -319.54889739

      MLFF:  cpu time      0.0100: real time      0.0143
     LOOP+:  cpu time      0.0100: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.21477012 E(eV): -.31954890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      130  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.33356   -15.11545   -13.87388     0.04908    -1.34284    -0.40776
  in kB     -30.53416   -30.09983   -27.62745     0.09773    -2.67404    -0.81198
  external pressure =      -29.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.42 kB
  Total+kin.   -30.534     -30.099     -27.627       0.098      -2.674      -0.812
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12488      0.22754      6.49812         0.005524     -0.010572     -0.195179
      0.33374     -4.08470      4.78302         0.117081      0.940958      0.101396
      1.14288     -2.52941      4.79887        -0.939633     -2.075655     -0.047814
      0.26151     -1.98059      5.15278         0.035721     -0.012837     -0.026325
      1.42392     -2.45803      3.74276        -0.038860     -0.065934      0.037883
      1.93325     -2.69750      5.53553        -0.087733     -0.069060     -0.024723
     -5.02567     -1.76362      9.71721         0.006013      0.016513      0.001109
     -4.20436     -3.37803      7.78853        -0.002308      0.006696     -0.006245
     -3.33838     -0.86355      7.87301        -0.010916      0.025671      0.012625
     -1.75666      0.13310      9.79163        -0.001368      0.014004     -0.000119
     -1.74369      1.34568      2.42605         0.003332      0.009689      0.002104
     -1.71922      1.12387      7.34727        -0.026847      0.025205      0.024289
     -1.04297      1.89670      4.89504        -0.007811     -0.000168     -0.000817
     -0.78869      3.52071      6.96764        -0.024062     -0.006402      0.003945
     -0.73972     -1.33940      7.78447        -0.006203     -0.015459     -0.011684
     -0.52609     -1.04428     11.90051         0.005953      0.002879      0.001019
     -4.42767      1.96770      9.65534         0.699044      0.588927      0.000333
      0.72614     -3.49349      7.68810         0.008138     -0.000837     -0.049052
      0.84614      5.57032      6.65812         0.005039     -0.003506     -0.008135
      0.77305      1.10375      3.06870        -0.001839      0.031743     -0.091062
      0.87998     -1.86746      9.83242        -0.005792     -0.001957     -0.000110
      0.87893      1.42859      6.69788        -0.009328      0.026263      0.074791
      1.47895     -4.91946      9.80387         0.010613      0.011077     -0.004292
      1.92760     -1.14953      7.53107        -0.003370     -0.025425     -0.020805
      1.95987     -0.47547      4.85400         0.154450      0.553302      0.052597
     -2.09002      1.05788     12.22311         0.005635      0.020003     -0.030735
     -5.85289     -1.32775      7.24043         0.002506      0.007850      0.001608
     -1.75097      5.95367      7.17069        -0.016955     -0.024766      0.032797
     -0.58741     -5.67785      8.27216         0.029849      0.065167     -0.166240
      3.69708      0.89781      6.61709         0.022831      0.015554      0.075602
      4.54334      3.39193      6.99058         0.008080      0.007721      0.001197
     -4.60356     -1.84046      8.14819        -0.002615     -0.012690      0.003208
     -1.87223     -0.25020      8.20109         0.012214     -0.008322     -0.003982
     -1.86740     -0.30624     11.36313         0.004975     -0.018112      0.010766
     -0.66458      5.03179      6.38654        -0.020043      0.017635      0.026619
     -0.60505      1.96110      6.47217         0.039511     -0.015596     -0.012151
     -0.56559      1.96745      3.34172         0.042632     -0.023775     -0.006050
      0.73158     -1.93483      8.22393         0.018335      0.022625      0.001896
      0.75662     -1.94235     11.43899         0.005111     -0.002700      0.003233
      0.88110     -4.99787      8.30422        -0.025730     -0.025161      0.016314
      2.09074      0.23487      3.40494         0.001283      0.023883      0.211511
      4.92788      1.87766      6.46540        -0.012457     -0.014426      0.008676
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.55257470 eV

  ML energy  without entropy=     -319.55257470  ML energy(sigma->0) =     -319.55257470

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.21614954 E(eV): -.31955257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      131  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.33974   -15.12291   -13.87623     0.04249    -1.34431    -0.40803
  in kB     -30.54646   -30.11468   -27.63214     0.08461    -2.67695    -0.81252
  external pressure =      -29.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.43 kB
  Total+kin.   -30.546     -30.114     -27.632       0.085      -2.677      -0.813
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22753      6.49808         0.005638     -0.010367     -0.195774
      0.33380     -4.08421      4.78307         0.117687      0.947009      0.101777
      1.14240     -2.53048      4.79884        -0.944971     -2.087033     -0.048057
      0.26158     -1.98061      5.15273         0.036228     -0.013173     -0.026603
      1.42384     -2.45817      3.74284        -0.039232     -0.066556      0.038401
      1.93307     -2.69764      5.53548        -0.088513     -0.069581     -0.025084
     -5.02567     -1.76361      9.71721         0.006045      0.016618      0.001131
     -4.20436     -3.37803      7.78853        -0.002316      0.006723     -0.006281
     -3.33838     -0.86354      7.87302        -0.010961      0.025747      0.012658
     -1.75666      0.13311      9.79163        -0.001314      0.014029     -0.000115
     -1.74368      1.34568      2.42606         0.003359      0.009732      0.002115
     -1.71923      1.12388      7.34728        -0.026963      0.025341      0.024404
     -1.04297      1.89670      4.89504        -0.007840     -0.000191     -0.000824
     -0.78870      3.52071      6.96765        -0.024208     -0.006433      0.003970
     -0.73973     -1.33940      7.78447        -0.006233     -0.015559     -0.011774
     -0.52609     -1.04428     11.90051         0.005985      0.002891      0.001028
     -4.42740      1.96793      9.65534         0.703561      0.592847      0.000436
      0.72614     -3.49349      7.68808         0.008188     -0.000851     -0.049357
      0.84614      5.57032      6.65811         0.005052     -0.003526     -0.008165
      0.77305      1.10377      3.06866        -0.001816      0.031874     -0.091487
      0.87998     -1.86746      9.83242        -0.005829     -0.001969     -0.000120
      0.87892      1.42860      6.69791        -0.009373      0.026376      0.075159
      1.47896     -4.91946      9.80387         0.010653      0.011129     -0.004307
      1.92760     -1.14954      7.53106        -0.003413     -0.025599     -0.021037
      1.95993     -0.47526      4.85402         0.154878      0.555297      0.052933
     -2.09002      1.05789     12.22310         0.005676      0.020124     -0.030886
     -5.85289     -1.32775      7.24043         0.002518      0.007887      0.001616
     -1.75098      5.95366      7.17070        -0.017049     -0.024947      0.033090
     -0.58739     -5.67782      8.27209         0.029956      0.065463     -0.167061
      3.69709      0.89782      6.61711         0.022951      0.015628      0.075990
      4.54334      3.39193      6.99058         0.008122      0.007755      0.001205
     -4.60356     -1.84046      8.14819        -0.002636     -0.012754      0.003237
     -1.87223     -0.25020      8.20108         0.012261     -0.008328     -0.003983
     -1.86740     -0.30624     11.36313         0.004989     -0.018175      0.010807
     -0.66459      5.03179      6.38655        -0.020157      0.017722      0.026758
     -0.60505      1.96110      6.47217         0.039688     -0.015651     -0.012195
     -0.56558      1.96745      3.34171         0.042842     -0.023905     -0.006083
      0.73158     -1.93482      8.22393         0.018425      0.022733      0.001887
      0.75662     -1.94235     11.43899         0.005137     -0.002715      0.003251
      0.88109     -4.99788      8.30423        -0.025843     -0.025303      0.016412
      2.09074      0.23487      3.40498         0.001315      0.024177      0.212188
      4.92787      1.87766      6.46540        -0.012489     -0.014486      0.008740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.55626646 eV

  ML energy  without entropy=     -319.55626646  ML energy(sigma->0) =     -319.55626646

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.21752671 E(eV): -.31955627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      132  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.34588   -15.13033   -13.87858     0.03595    -1.34575    -0.40829
  in kB     -30.55869   -30.12946   -27.63681     0.07158    -2.67984    -0.81305
  external pressure =      -29.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.44 kB
  Total+kin.   -30.559     -30.129     -27.637       0.072      -2.680      -0.813
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22753      6.49803         0.005754     -0.010159     -0.196358
      0.33386     -4.08373      4.78312         0.118286      0.953027      0.102152
      1.14192     -2.53154      4.79882        -0.950271     -2.098324     -0.048294
      0.26165     -1.98064      5.15267         0.036736     -0.013513     -0.026882
      1.42376     -2.45830      3.74292        -0.039604     -0.067179      0.038920
      1.93289     -2.69779      5.53543        -0.089293     -0.070103     -0.025445
     -5.02567     -1.76361      9.71721         0.006077      0.016721      0.001154
     -4.20436     -3.37803      7.78853        -0.002324      0.006749     -0.006316
     -3.33839     -0.86353      7.87302        -0.011005      0.025821      0.012690
     -1.75667      0.13311      9.79163        -0.001260      0.014054     -0.000112
     -1.74368      1.34569      2.42606         0.003386      0.009774      0.002127
     -1.71924      1.12389      7.34729        -0.027078      0.025477      0.024518
     -1.04297      1.89670      4.89504        -0.007867     -0.000213     -0.000832
     -0.78871      3.52071      6.96765        -0.024354     -0.006463      0.003994
     -0.73973     -1.33941      7.78446        -0.006263     -0.015658     -0.011863
     -0.52609     -1.04427     11.90051         0.006018      0.002902      0.001037
     -4.42714      1.96815      9.65534         0.708058      0.596751      0.000541
      0.72614     -3.49349      7.68807         0.008238     -0.000866     -0.049662
      0.84614      5.57032      6.65811         0.005064     -0.003546     -0.008194
      0.77305      1.10378      3.06863        -0.001793      0.032004     -0.091909
      0.87997     -1.86746      9.83242        -0.005866     -0.001980     -0.000130
      0.87892      1.42861      6.69794        -0.009416      0.026488      0.075524
      1.47896     -4.91945      9.80387         0.010692      0.011180     -0.004321
      1.92760     -1.14955      7.53105        -0.003457     -0.025771     -0.021269
      1.95999     -0.47504      4.85404         0.155295      0.557259      0.053267
     -2.09001      1.05790     12.22309         0.005717      0.020245     -0.031036
     -5.85289     -1.32775      7.24043         0.002531      0.007923      0.001624
     -1.75099      5.95365      7.17072        -0.017144     -0.025127      0.033384
     -0.58738     -5.67780      8.27203         0.030062      0.065758     -0.167878
      3.69709      0.89782      6.61714         0.023070      0.015702      0.076375
      4.54335      3.39193      6.99058         0.008164      0.007788      0.001213
     -4.60356     -1.84046      8.14819        -0.002656     -0.012816      0.003266
     -1.87223     -0.25020      8.20108         0.012307     -0.008333     -0.003985
     -1.86740     -0.30625     11.36313         0.005003     -0.018237      0.010847
     -0.66459      5.03179      6.38655        -0.020270      0.017809      0.026895
     -0.60504      1.96110      6.47216         0.039862     -0.015705     -0.012239
     -0.56557      1.96744      3.34171         0.043050     -0.024033     -0.006116
      0.73159     -1.93482      8.22393         0.018515      0.022839      0.001878
      0.75662     -1.94235     11.43899         0.005163     -0.002730      0.003270
      0.88109     -4.99788      8.30423        -0.025956     -0.025444      0.016508
      2.09074      0.23488      3.40503         0.001348      0.024473      0.212853
      4.92787      1.87766      6.46540        -0.012520     -0.014545      0.008803
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.55997255 eV

  ML energy  without entropy=     -319.55997255  ML energy(sigma->0) =     -319.55997255

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.21890168 E(eV): -.31955997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      133  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.35200   -15.13772   -13.88091     0.02944    -1.34719    -0.40855
  in kB     -30.57087   -30.14418   -27.64145     0.05863    -2.68270    -0.81356
  external pressure =      -29.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.45 kB
  Total+kin.   -30.571     -30.144     -27.641       0.059      -2.683      -0.814
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22753      6.49799         0.005870     -0.009948     -0.196932
      0.33392     -4.08325      4.78317         0.118875      0.959011      0.102520
      1.14144     -2.53260      4.79880        -0.955530     -2.109527     -0.048527
      0.26173     -1.98067      5.15262         0.037244     -0.013857     -0.027161
      1.42368     -2.45844      3.74299        -0.039976     -0.067804      0.039439
      1.93271     -2.69793      5.53538        -0.090073     -0.070626     -0.025805
     -5.02566     -1.76360      9.71721         0.006109      0.016824      0.001176
     -4.20436     -3.37802      7.78853        -0.002331      0.006776     -0.006352
     -3.33839     -0.86352      7.87303        -0.011048      0.025893      0.012721
     -1.75667      0.13312      9.79163        -0.001205      0.014079     -0.000108
     -1.74368      1.34569      2.42606         0.003413      0.009816      0.002139
     -1.71925      1.12390      7.34730        -0.027192      0.025613      0.024631
     -1.04298      1.89670      4.89504        -0.007895     -0.000236     -0.000839
     -0.78872      3.52070      6.96765        -0.024499     -0.006493      0.004018
     -0.73973     -1.33942      7.78446        -0.006292     -0.015757     -0.011952
     -0.52608     -1.04427     11.90051         0.006050      0.002914      0.001046
     -4.42687      1.96838      9.65534         0.712536      0.600638      0.000648
      0.72615     -3.49349      7.68805         0.008288     -0.000880     -0.049966
      0.84615      5.57031      6.65811         0.005076     -0.003567     -0.008223
      0.77305      1.10379      3.06859        -0.001770      0.032133     -0.092328
      0.87997     -1.86746      9.83242        -0.005903     -0.001991     -0.000140
      0.87892      1.42862      6.69797        -0.009460      0.026599      0.075888
      1.47896     -4.91945      9.80387         0.010730      0.011232     -0.004336
      1.92760     -1.14956      7.53105        -0.003500     -0.025944     -0.021502
      1.96005     -0.47483      4.85406         0.155701      0.559188      0.053600
     -2.09001      1.05790     12.22308         0.005758      0.020365     -0.031185
     -5.85288     -1.32774      7.24043         0.002543      0.007960      0.001632
     -1.75099      5.95365      7.17073        -0.017237     -0.025307      0.033679
     -0.58737     -5.67777      8.27196         0.030167      0.066051     -0.168690
      3.69710      0.89783      6.61717         0.023188      0.015775      0.076759
      4.54335      3.39193      6.99058         0.008206      0.007821      0.001220
     -4.60356     -1.84046      8.14819        -0.002677     -0.012878      0.003296
     -1.87222     -0.25021      8.20108         0.012352     -0.008336     -0.003986
     -1.86740     -0.30625     11.36314         0.005017     -0.018297      0.010886
     -0.66460      5.03180      6.38656        -0.020383      0.017895      0.027032
     -0.60503      1.96109      6.47216         0.040034     -0.015758     -0.012282
     -0.56556      1.96744      3.34171         0.043257     -0.024161     -0.006149
      0.73159     -1.93481      8.22393         0.018605      0.022945      0.001869
      0.75662     -1.94236     11.43899         0.005189     -0.002745      0.003289
      0.88108     -4.99789      8.30423        -0.026067     -0.025583      0.016602
      2.09074      0.23488      3.40507         0.001382      0.024770      0.213507
      4.92787      1.87765      6.46541        -0.012551     -0.014603      0.008867
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.56369283 eV

  ML energy  without entropy=     -319.56369283  ML energy(sigma->0) =     -319.56369283

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.22027448 E(eV): -.31956369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      134  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.35806   -15.14505   -13.88322     0.02300    -1.34861    -0.40879
  in kB     -30.58295   -30.15878   -27.64604     0.04580    -2.68552    -0.81404
  external pressure =      -29.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.46 kB
  Total+kin.   -30.583     -30.158     -27.646       0.046      -2.686      -0.814
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22753      6.49794         0.005987     -0.009734     -0.197496
      0.33398     -4.08277      4.78323         0.119455      0.964960      0.102883
      1.14096     -2.53366      4.79877        -0.960749     -2.120639     -0.048758
      0.26180     -1.98069      5.15256         0.037753     -0.014205     -0.027440
      1.42359     -2.45857      3.74307        -0.040348     -0.068431      0.039960
      1.93252     -2.69807      5.53533        -0.090856     -0.071151     -0.026168
     -5.02566     -1.76359      9.71721         0.006140      0.016927      0.001199
     -4.20436     -3.37802      7.78852        -0.002339      0.006802     -0.006387
     -3.33840     -0.86351      7.87303        -0.011091      0.025964      0.012751
     -1.75667      0.13312      9.79163        -0.001150      0.014102     -0.000104
     -1.74368      1.34569      2.42606         0.003440      0.009858      0.002151
     -1.71926      1.12391      7.34731        -0.027305      0.025747      0.024743
     -1.04298      1.89670      4.89504        -0.007919     -0.000258     -0.000845
     -0.78873      3.52070      6.96765        -0.024644     -0.006522      0.004042
     -0.73973     -1.33942      7.78445        -0.006321     -0.015855     -0.012041
     -0.52608     -1.04427     11.90051         0.006082      0.002925      0.001054
     -4.42660      1.96861      9.65534         0.716994      0.604508      0.000756
      0.72615     -3.49349      7.68803         0.008339     -0.000894     -0.050269
      0.84615      5.57031      6.65810         0.005088     -0.003587     -0.008251
      0.77305      1.10380      3.06856        -0.001746      0.032260     -0.092744
      0.87997     -1.86746      9.83242        -0.005940     -0.002003     -0.000151
      0.87891      1.42863      6.69800        -0.009503      0.026710      0.076249
      1.47897     -4.91944      9.80387         0.010768      0.011283     -0.004350
      1.92759     -1.14957      7.53104        -0.003544     -0.026115     -0.021736
      1.96011     -0.47462      4.85408         0.156096      0.561085      0.053931
     -2.09001      1.05791     12.22306         0.005799      0.020485     -0.031333
     -5.85288     -1.32774      7.24043         0.002555      0.007996      0.001640
     -1.75100      5.95364      7.17074        -0.017331     -0.025487      0.033974
     -0.58736     -5.67775      8.27190         0.030269      0.066341     -0.169496
      3.69711      0.89783      6.61720         0.023305      0.015848      0.077140
      4.54335      3.39194      6.99058         0.008247      0.007854      0.001228
     -4.60356     -1.84047      8.14819        -0.002697     -0.012939      0.003325
     -1.87222     -0.25021      8.20108         0.012397     -0.008339     -0.003986
     -1.86740     -0.30626     11.36314         0.005029     -0.018356      0.010924
     -0.66460      5.03180      6.38656        -0.020495      0.017982      0.027168
     -0.60502      1.96109      6.47216         0.040205     -0.015810     -0.012323
     -0.56555      1.96743      3.34171         0.043462     -0.024286     -0.006182
      0.73159     -1.93481      8.22393         0.018693      0.023049      0.001860
      0.75662     -1.94236     11.43899         0.005214     -0.002759      0.003307
      0.88107     -4.99789      8.30424        -0.026177     -0.025722      0.016696
      2.09074      0.23489      3.40512         0.001416      0.025069      0.214150
      4.92787      1.87765      6.46541        -0.012581     -0.014661      0.008930
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.56742718 eV

  ML energy  without entropy=     -319.56742718  ML energy(sigma->0) =     -319.56742718

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.22164514 E(eV): -.31956743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      135  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.36411   -15.15236   -13.88551     0.01659    -1.35003    -0.40904
  in kB     -30.59500   -30.17332   -27.65062     0.03304    -2.68835    -0.81454
  external pressure =      -29.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.47 kB
  Total+kin.   -30.595     -30.173     -27.651       0.033      -2.688      -0.815
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22752      6.49790         0.006104     -0.009518     -0.198050
      0.33403     -4.08228      4.78328         0.120027      0.970874      0.103240
      1.14048     -2.53472      4.79875        -0.965927     -2.131660     -0.048988
      0.26188     -1.98072      5.15251         0.038262     -0.014557     -0.027719
      1.42351     -2.45871      3.74315        -0.040721     -0.069060      0.040481
      1.93234     -2.69821      5.53527        -0.091635     -0.071675     -0.026529
     -5.02566     -1.76359      9.71721         0.006171      0.017028      0.001222
     -4.20436     -3.37802      7.78852        -0.002346      0.006827     -0.006422
     -3.33840     -0.86351      7.87304        -0.011134      0.026033      0.012781
     -1.75667      0.13313      9.79163        -0.001094      0.014125     -0.000100
     -1.74368      1.34570      2.42606         0.003467      0.009899      0.002162
     -1.71927      1.12392      7.34732        -0.027417      0.025881      0.024854
     -1.04298      1.89670      4.89503        -0.007946     -0.000281     -0.000852
     -0.78874      3.52070      6.96765        -0.024788     -0.006551      0.004067
     -0.73974     -1.33943      7.78445        -0.006350     -0.015953     -0.012130
     -0.52608     -1.04427     11.90051         0.006114      0.002937      0.001063
     -4.42633      1.96883      9.65534         0.721432      0.608360      0.000865
      0.72615     -3.49349      7.68801         0.008389     -0.000908     -0.050571
      0.84615      5.57031      6.65810         0.005099     -0.003608     -0.008279
      0.77305      1.10381      3.06852        -0.001722      0.032386     -0.093157
      0.87997     -1.86746      9.83242        -0.005976     -0.002014     -0.000161
      0.87891      1.42864      6.69803        -0.009545      0.026819      0.076608
      1.47897     -4.91944      9.80386         0.010806      0.011333     -0.004364
      1.92759     -1.14958      7.53103        -0.003588     -0.026286     -0.021971
      1.96017     -0.47441      4.85410         0.156481      0.562950      0.054260
     -2.09001      1.05792     12.22305         0.005841      0.020604     -0.031480
     -5.85288     -1.32774      7.24043         0.002567      0.008032      0.001647
     -1.75101      5.95363      7.17075        -0.017423     -0.025666      0.034270
     -0.58735     -5.67772      8.27184         0.030369      0.066628     -0.170295
      3.69712      0.89784      6.61723         0.023422      0.015920      0.077519
      4.54336      3.39194      6.99058         0.008289      0.007887      0.001236
     -4.60356     -1.84047      8.14819        -0.002717     -0.012999      0.003355
     -1.87222     -0.25021      8.20108         0.012440     -0.008340     -0.003986
     -1.86740     -0.30626     11.36314         0.005041     -0.018413      0.010962
     -0.66461      5.03181      6.38657        -0.020607      0.018069      0.027303
     -0.60501      1.96108      6.47216         0.040374     -0.015861     -0.012364
     -0.56554      1.96743      3.34171         0.043666     -0.024411     -0.006215
      0.73160     -1.93480      8.22393         0.018781      0.023153      0.001851
      0.75663     -1.94236     11.43899         0.005240     -0.002774      0.003326
      0.88107     -4.99790      8.30424        -0.026286     -0.025859      0.016789
      2.09074      0.23489      3.40517         0.001450      0.025369      0.214781
      4.92786      1.87765      6.46541        -0.012610     -0.014718      0.008994
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.57117545 eV

  ML energy  without entropy=     -319.57117545  ML energy(sigma->0) =     -319.57117545

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.22301369 E(eV): -.31957118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      136  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.37013   -15.15961   -13.88779     0.01023    -1.35144    -0.40929
  in kB     -30.60697   -30.18777   -27.65516     0.02037    -2.69117    -0.81503
  external pressure =      -29.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.48 kB
  Total+kin.   -30.607     -30.187     -27.655       0.021      -2.691      -0.815
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22752      6.49785         0.006222     -0.009298     -0.198594
      0.33409     -4.08180      4.78333         0.120589      0.976753      0.103590
      1.14000     -2.53578      4.79872        -0.971063     -2.142590     -0.049215
      0.26195     -1.98075      5.15245         0.038772     -0.014913     -0.027999
      1.42343     -2.45885      3.74323        -0.041094     -0.069690      0.041004
      1.93216     -2.69835      5.53522        -0.092414     -0.072200     -0.026890
     -5.02566     -1.76358      9.71721         0.006201      0.017129      0.001245
     -4.20436     -3.37802      7.78852        -0.002354      0.006853     -0.006457
     -3.33840     -0.86350      7.87304        -0.011176      0.026100      0.012809
     -1.75667      0.13313      9.79163        -0.001037      0.014147     -0.000097
     -1.74368      1.34570      2.42606         0.003494      0.009940      0.002174
     -1.71928      1.12393      7.34733        -0.027527      0.026015      0.024964
     -1.04299      1.89670      4.89503        -0.007972     -0.000306     -0.000860
     -0.78875      3.52070      6.96765        -0.024932     -0.006580      0.004091
     -0.73974     -1.33943      7.78445        -0.006379     -0.016050     -0.012219
     -0.52608     -1.04427     11.90051         0.006145      0.002948      0.001071
     -4.42606      1.96906      9.65534         0.725850      0.612196      0.000975
      0.72616     -3.49349      7.68799         0.008440     -0.000921     -0.050872
      0.84615      5.57031      6.65810         0.005110     -0.003629     -0.008306
      0.77305      1.10383      3.06849        -0.001697      0.032510     -0.093567
      0.87996     -1.86746      9.83242        -0.006013     -0.002025     -0.000172
      0.87891      1.42865      6.69806        -0.009587      0.026927      0.076965
      1.47898     -4.91944      9.80386         0.010843      0.011383     -0.004378
      1.92759     -1.14959      7.53102        -0.003632     -0.026457     -0.022206
      1.96023     -0.47420      4.85412         0.156854      0.564782      0.054587
     -2.09000      1.05793     12.22304         0.005882      0.020724     -0.031626
     -5.85288     -1.32774      7.24043         0.002579      0.008067      0.001655
     -1.75101      5.95362      7.17077        -0.017516     -0.025846      0.034567
     -0.58734     -5.67770      8.27177         0.030467      0.066911     -0.171087
      3.69713      0.89785      6.61726         0.023537      0.015991      0.077897
      4.54336      3.39194      6.99058         0.008330      0.007920      0.001244
     -4.60357     -1.84047      8.14819        -0.002738     -0.013059      0.003385
     -1.87222     -0.25021      8.20108         0.012483     -0.008341     -0.003986
     -1.86740     -0.30626     11.36314         0.005053     -0.018469      0.010998
     -0.66461      5.03181      6.38658        -0.020719      0.018155      0.027438
     -0.60500      1.96108      6.47215         0.040541     -0.015911     -0.012404
     -0.56553      1.96742      3.34171         0.043868     -0.024534     -0.006249
      0.73160     -1.93480      8.22393         0.018869      0.023256      0.001841
      0.75663     -1.94236     11.43899         0.005265     -0.002788      0.003344
      0.88106     -4.99790      8.30424        -0.026393     -0.025995      0.016880
      2.09074      0.23490      3.40521         0.001485      0.025670      0.215401
      4.92786      1.87764      6.46541        -0.012638     -0.014774      0.009057
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.57493752 eV

  ML energy  without entropy=     -319.57493752  ML energy(sigma->0) =     -319.57493752

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.22438017 E(eV): -.31957494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      137  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.37611   -15.16682   -13.89005     0.00392    -1.35285    -0.40953
  in kB     -30.61888   -30.20213   -27.65966     0.00780    -2.69397    -0.81551
  external pressure =      -29.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.49 kB
  Total+kin.   -30.619     -30.202     -27.660       0.008      -2.694      -0.816
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.22752      6.49781         0.006340     -0.009076     -0.199127
      0.33415     -4.08132      4.78338         0.121142      0.982596      0.103935
      1.13952     -2.53684      4.79870        -0.976157     -2.153427     -0.049440
      0.26203     -1.98078      5.15240         0.039282     -0.015272     -0.028279
      1.42335     -2.45899      3.74331        -0.041467     -0.070322      0.041526
      1.93198     -2.69850      5.53517        -0.093193     -0.072725     -0.027250
     -5.02566     -1.76358      9.71722         0.006231      0.017230      0.001269
     -4.20436     -3.37801      7.78852        -0.002361      0.006878     -0.006492
     -3.33841     -0.86349      7.87305        -0.011217      0.026165      0.012837
     -1.75667      0.13314      9.79163        -0.000980      0.014168     -0.000093
     -1.74368      1.34570      2.42606         0.003521      0.009981      0.002186
     -1.71929      1.12394      7.34734        -0.027636      0.026147      0.025074
     -1.04299      1.89670      4.89503        -0.007997     -0.000331     -0.000867
     -0.78876      3.52069      6.96765        -0.025075     -0.006608      0.004114
     -0.73974     -1.33944      7.78444        -0.006407     -0.016147     -0.012307
     -0.52608     -1.04427     11.90051         0.006177      0.002959      0.001080
     -4.42579      1.96929      9.65534         0.730248      0.616014      0.001087
      0.72616     -3.49349      7.68797         0.008490     -0.000935     -0.051173
      0.84615      5.57031      6.65809         0.005122     -0.003651     -0.008333
      0.77305      1.10384      3.06845        -0.001672      0.032633     -0.093975
      0.87996     -1.86746      9.83242        -0.006049     -0.002037     -0.000183
      0.87890      1.42866      6.69809        -0.009629      0.027034      0.077320
      1.47898     -4.91943      9.80386         0.010879      0.011433     -0.004391
      1.92759     -1.14960      7.53101        -0.003676     -0.026627     -0.022442
      1.96028     -0.47399      4.85414         0.157217      0.566582      0.054913
     -2.09000      1.05794     12.22303         0.005924      0.020843     -0.031771
     -5.85288     -1.32773      7.24044         0.002591      0.008102      0.001662
     -1.75102      5.95361      7.17078        -0.017608     -0.026025      0.034864
     -0.58733     -5.67767      8.27171         0.030563      0.067190     -0.171873
      3.69714      0.89785      6.61729         0.023652      0.016062      0.078272
      4.54336      3.39195      6.99059         0.008371      0.007952      0.001252
     -4.60357     -1.84047      8.14819        -0.002758     -0.013117      0.003415
     -1.87221     -0.25021      8.20108         0.012526     -0.008340     -0.003985
     -1.86740     -0.30627     11.36315         0.005064     -0.018523      0.011034
     -0.66461      5.03181      6.38658        -0.020830      0.018242      0.027572
     -0.60499      1.96108      6.47215         0.040707     -0.015961     -0.012442
     -0.56553      1.96742      3.34171         0.044068     -0.024657     -0.006282
      0.73161     -1.93479      8.22393         0.018955      0.023358      0.001831
      0.75663     -1.94236     11.43899         0.005290     -0.002802      0.003362
      0.88106     -4.99791      8.30425        -0.026500     -0.026131      0.016970
      2.09074      0.23491      3.40526         0.001521      0.025974      0.216010
      4.92786      1.87764      6.46541        -0.012666     -0.014830      0.009121
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.57871323 eV

  ML energy  without entropy=     -319.57871323  ML energy(sigma->0) =     -319.57871323

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.22574459 E(eV): -.31957871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      138  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.38206   -15.17399   -13.89230    -0.00235    -1.35425    -0.40977
  in kB     -30.63073   -30.21640   -27.66413    -0.00468    -2.69677    -0.81598
  external pressure =      -29.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.50 kB
  Total+kin.   -30.631     -30.216     -27.664      -0.004      -2.697      -0.816
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22752      6.49777         0.006459     -0.008851     -0.199651
      0.33421     -4.08084      4.78343         0.121685      0.988402      0.104273
      1.13904     -2.53789      4.79867        -0.981209     -2.164172     -0.049663
      0.26211     -1.98081      5.15234         0.039793     -0.015636     -0.028560
      1.42327     -2.45912      3.74340        -0.041840     -0.070956      0.042050
      1.93180     -2.69864      5.53512        -0.093972     -0.073250     -0.027610
     -5.02565     -1.76357      9.71722         0.006261      0.017330      0.001292
     -4.20436     -3.37801      7.78851        -0.002369      0.006903     -0.006526
     -3.33841     -0.86348      7.87305        -0.011258      0.026228      0.012863
     -1.75667      0.13314      9.79163        -0.000923      0.014189     -0.000089
     -1.74367      1.34571      2.42606         0.003548      0.010021      0.002197
     -1.71930      1.12395      7.34735        -0.027744      0.026280      0.025182
     -1.04299      1.89670      4.89503        -0.008022     -0.000356     -0.000875
     -0.78877      3.52069      6.96766        -0.025218     -0.006635      0.004138
     -0.73974     -1.33944      7.78444        -0.006436     -0.016244     -0.012396
     -0.52607     -1.04427     11.90051         0.006208      0.002970      0.001089
     -4.42552      1.96951      9.65534         0.734624      0.619813      0.001200
      0.72616     -3.49349      7.68795         0.008541     -0.000947     -0.051472
      0.84615      5.57031      6.65809         0.005133     -0.003672     -0.008359
      0.77305      1.10385      3.06842        -0.001647      0.032755     -0.094379
      0.87996     -1.86746      9.83242        -0.006085     -0.002048     -0.000193
      0.87890      1.42867      6.69811        -0.009670      0.027140      0.077673
      1.47898     -4.91943      9.80386         0.010915      0.011482     -0.004404
      1.92759     -1.14961      7.53100        -0.003720     -0.026797     -0.022679
      1.96034     -0.47378      4.85416         0.157569      0.568349      0.055237
     -2.09000      1.05794     12.22302         0.005965      0.020961     -0.031915
     -5.85288     -1.32773      7.24044         0.002603      0.008137      0.001669
     -1.75103      5.95360      7.17079        -0.017700     -0.026203      0.035163
     -0.58731     -5.67765      8.27165         0.030657      0.067467     -0.172652
      3.69715      0.89786      6.61732         0.023766      0.016133      0.078645
      4.54337      3.39195      6.99059         0.008412      0.007984      0.001259
     -4.60357     -1.84048      8.14820        -0.002778     -0.013175      0.003445
     -1.87221     -0.25022      8.20108         0.012567     -0.008338     -0.003984
     -1.86739     -0.30627     11.36315         0.005074     -0.018576      0.011069
     -0.66462      5.03182      6.38659        -0.020941      0.018328      0.027705
     -0.60499      1.96107      6.47215         0.040870     -0.016009     -0.012480
     -0.56552      1.96741      3.34170         0.044267     -0.024777     -0.006315
      0.73161     -1.93479      8.22393         0.019041      0.023458      0.001821
      0.75663     -1.94236     11.43899         0.005315     -0.002816      0.003380
      0.88105     -4.99792      8.30425        -0.026605     -0.026265      0.017058
      2.09075      0.23491      3.40530         0.001557      0.026278      0.216608
      4.92786      1.87764      6.46541        -0.012693     -0.014885      0.009184
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.58250245 eV

  ML energy  without entropy=     -319.58250245  ML energy(sigma->0) =     -319.58250245

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.22710700 E(eV): -.31958250E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      139  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.38797   -15.18111   -13.89452    -0.00856    -1.35565    -0.41000
  in kB     -30.64250   -30.23057   -27.66856    -0.01706    -2.69954    -0.81644
  external pressure =      -29.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.51 kB
  Total+kin.   -30.642     -30.230     -27.669      -0.017      -2.700      -0.816
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22752      6.49772         0.006579     -0.008623     -0.200165
      0.33427     -4.08036      4.78348         0.122218      0.994172      0.104606
      1.13857     -2.53894      4.79865        -0.986218     -2.174823     -0.049883
      0.26218     -1.98084      5.15229         0.040304     -0.016003     -0.028840
      1.42319     -2.45926      3.74348        -0.042213     -0.071592      0.042574
      1.93161     -2.69878      5.53506        -0.094750     -0.073777     -0.027970
     -5.02565     -1.76356      9.71722         0.006290      0.017429      0.001316
     -4.20437     -3.37801      7.78851        -0.002376      0.006928     -0.006560
     -3.33842     -0.86347      7.87306        -0.011298      0.026290      0.012889
     -1.75667      0.13315      9.79163        -0.000864      0.014209     -0.000085
     -1.74367      1.34571      2.42606         0.003575      0.010061      0.002209
     -1.71931      1.12396      7.34736        -0.027851      0.026411      0.025289
     -1.04299      1.89670      4.89503        -0.008046     -0.000381     -0.000883
     -0.78877      3.52069      6.96766        -0.025360     -0.006662      0.004162
     -0.73974     -1.33945      7.78443        -0.006464     -0.016341     -0.012484
     -0.52607     -1.04427     11.90051         0.006239      0.002981      0.001097
     -4.42526      1.96974      9.65534         0.738980      0.623596      0.001314
      0.72617     -3.49349      7.68793         0.008592     -0.000960     -0.051771
      0.84616      5.57031      6.65809         0.005144     -0.003694     -0.008385
      0.77305      1.10386      3.06839        -0.001621      0.032875     -0.094780
      0.87996     -1.86746      9.83242        -0.006121     -0.002059     -0.000204
      0.87889      1.42868      6.69814        -0.009711      0.027245      0.078023
      1.47899     -4.91942      9.80386         0.010950      0.011531     -0.004417
      1.92759     -1.14962      7.53100        -0.003764     -0.026966     -0.022916
      1.96040     -0.47358      4.85418         0.157910      0.570085      0.055560
     -2.09000      1.05795     12.22301         0.006007      0.021080     -0.032057
     -5.85288     -1.32773      7.24044         0.002614      0.008171      0.001676
     -1.75103      5.95359      7.17081        -0.017791     -0.026382      0.035461
     -0.58730     -5.67762      8.27158         0.030748      0.067740     -0.173425
      3.69716      0.89786      6.61735         0.023879      0.016202      0.079016
      4.54337      3.39195      6.99059         0.008453      0.008015      0.001267
     -4.60357     -1.84048      8.14820        -0.002799     -0.013232      0.003475
     -1.87221     -0.25022      8.20108         0.012607     -0.008335     -0.003982
     -1.86739     -0.30628     11.36315         0.005083     -0.018627      0.011103
     -0.66462      5.03182      6.38659        -0.021052      0.018415      0.027838
     -0.60498      1.96107      6.47214         0.041032     -0.016056     -0.012517
     -0.56551      1.96741      3.34170         0.044464     -0.024897     -0.006349
      0.73161     -1.93478      8.22393         0.019127      0.023558      0.001811
      0.75663     -1.94236     11.43899         0.005340     -0.002830      0.003398
      0.88105     -4.99792      8.30426        -0.026710     -0.026398      0.017146
      2.09075      0.23492      3.40535         0.001594      0.026584      0.217195
      4.92785      1.87763      6.46542        -0.012719     -0.014939      0.009248
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.58630504 eV

  ML energy  without entropy=     -319.58630504  ML energy(sigma->0) =     -319.58630504

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.22846741 E(eV): -.31958631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      140  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.39384   -15.18818   -13.89673    -0.01473    -1.35703    -0.41023
  in kB     -30.65420   -30.24465   -27.67296    -0.02933    -2.70230    -0.81689
  external pressure =      -29.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.52 kB
  Total+kin.   -30.654     -30.244     -27.673      -0.029      -2.702      -0.817
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22751      6.49768         0.006699     -0.008392     -0.200669
      0.33433     -4.07988      4.78353         0.122742      0.999903      0.104932
      1.13809     -2.53999      4.79863        -0.991185     -2.185381     -0.050101
      0.26226     -1.98087      5.15223         0.040815     -0.016373     -0.029121
      1.42311     -2.45940      3.74356        -0.042586     -0.072229      0.043098
      1.93143     -2.69892      5.53501        -0.095527     -0.074304     -0.028329
     -5.02565     -1.76356      9.71722         0.006320      0.017527      0.001340
     -4.20437     -3.37801      7.78851        -0.002384      0.006952     -0.006594
     -3.33842     -0.86346      7.87306        -0.011338      0.026350      0.012914
     -1.75667      0.13315      9.79163        -0.000805      0.014228     -0.000082
     -1.74367      1.34571      2.42606         0.003602      0.010101      0.002221
     -1.71932      1.12397      7.34736        -0.027957      0.026542      0.025396
     -1.04300      1.89670      4.89503        -0.008069     -0.000407     -0.000890
     -0.78878      3.52069      6.96766        -0.025502     -0.006689      0.004186
     -0.73975     -1.33946      7.78443        -0.006492     -0.016436     -0.012572
     -0.52607     -1.04427     11.90051         0.006270      0.002992      0.001106
     -4.42499      1.96996      9.65535         0.743316      0.627360      0.001430
      0.72617     -3.49349      7.68791         0.008643     -0.000972     -0.052069
      0.84616      5.57031      6.65808         0.005154     -0.003716     -0.008411
      0.77305      1.10387      3.06835        -0.001595      0.032993     -0.095178
      0.87996     -1.86746      9.83242        -0.006157     -0.002070     -0.000215
      0.87889      1.42869      6.69817        -0.009751      0.027349      0.078372
      1.47899     -4.91942      9.80386         0.010985      0.011580     -0.004430
      1.92759     -1.14963      7.53099        -0.003809     -0.027135     -0.023155
      1.96046     -0.47337      4.85420         0.158240      0.571788      0.055880
     -2.09000      1.05796     12.22299         0.006049      0.021198     -0.032199
     -5.85288     -1.32772      7.24044         0.002626      0.008205      0.001683
     -1.75104      5.95358      7.17082        -0.017882     -0.026560      0.035761
     -0.58729     -5.67760      8.27152         0.030838      0.068010     -0.174192
      3.69716      0.89787      6.61737         0.023991      0.016271      0.079385
      4.54337      3.39195      6.99059         0.008493      0.008046      0.001275
     -4.60357     -1.84048      8.14820        -0.002819     -0.013289      0.003506
     -1.87221     -0.25022      8.20108         0.012647     -0.008331     -0.003980
     -1.86739     -0.30628     11.36315         0.005092     -0.018677      0.011136
     -0.66463      5.03183      6.38660        -0.021163      0.018501      0.027970
     -0.60497      1.96107      6.47214         0.041192     -0.016103     -0.012552
     -0.56550      1.96740      3.34170         0.044660     -0.025016     -0.006382
      0.73162     -1.93478      8.22393         0.019212      0.023657      0.001800
      0.75663     -1.94236     11.43900         0.005365     -0.002843      0.003416
      0.88104     -4.99793      8.30426        -0.026813     -0.026529      0.017232
      2.09075      0.23492      3.40539         0.001631      0.026892      0.217771
      4.92785      1.87763      6.46542        -0.012744     -0.014993      0.009312
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.59012086 eV

  ML energy  without entropy=     -319.59012086  ML energy(sigma->0) =     -319.59012086

      MLFF:  cpu time      0.0108: real time      0.0179
     LOOP+:  cpu time      0.0108: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.22982586 E(eV): -.31959012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      141  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.39968   -15.19520   -13.89893    -0.02085    -1.35841    -0.41045
  in kB     -30.66582   -30.25864   -27.67734    -0.04151    -2.70504    -0.81733
  external pressure =      -29.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.53 kB
  Total+kin.   -30.666     -30.258     -27.677      -0.041      -2.705      -0.817
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22751      6.49764         0.006820     -0.008159     -0.201163
      0.33439     -4.07940      4.78358         0.123255      1.005598      0.105253
      1.13762     -2.54104      4.79860        -0.996109     -2.195845     -0.050315
      0.26234     -1.98090      5.15218         0.041326     -0.016748     -0.029401
      1.42303     -2.45954      3.74364        -0.042959     -0.072868      0.043623
      1.93125     -2.69907      5.53495        -0.096305     -0.074832     -0.028688
     -5.02565     -1.76355      9.71722         0.006348      0.017625      0.001364
     -4.20437     -3.37800      7.78851        -0.002391      0.006976     -0.006628
     -3.33842     -0.86345      7.87307        -0.011377      0.026408      0.012938
     -1.75667      0.13316      9.79163        -0.000746      0.014246     -0.000078
     -1.74367      1.34572      2.42606         0.003628      0.010140      0.002232
     -1.71933      1.12398      7.34737        -0.028061      0.026672      0.025501
     -1.04300      1.89670      4.89503        -0.008092     -0.000433     -0.000898
     -0.78879      3.52068      6.96766        -0.025644     -0.006715      0.004209
     -0.73975     -1.33946      7.78442        -0.006519     -0.016532     -0.012660
     -0.52607     -1.04426     11.90051         0.006300      0.003003      0.001114
     -4.42472      1.97019      9.65535         0.747630      0.631105      0.001547
      0.72617     -3.49350      7.68790         0.008694     -0.000984     -0.052366
      0.84616      5.57030      6.65808         0.005165     -0.003739     -0.008436
      0.77305      1.10389      3.06832        -0.001569      0.033111     -0.095573
      0.87995     -1.86746      9.83242        -0.006193     -0.002081     -0.000227
      0.87889      1.42870      6.69820        -0.009791      0.027452      0.078719
      1.47900     -4.91941      9.80385         0.011020      0.011628     -0.004442
      1.92758     -1.14964      7.53098        -0.003854     -0.027303     -0.023394
      1.96051     -0.47316      4.85422         0.158559      0.573459      0.056199
     -2.08999      1.05797     12.22298         0.006091      0.021316     -0.032339
     -5.85288     -1.32772      7.24044         0.002637      0.008239      0.001690
     -1.75105      5.95357      7.17083        -0.017973     -0.026738      0.036061
     -0.58728     -5.67757      8.27146         0.030925      0.068278     -0.174953
      3.69717      0.89788      6.61740         0.024103      0.016340      0.079752
      4.54337      3.39196      6.99059         0.008533      0.008077      0.001282
     -4.60357     -1.84049      8.14820        -0.002840     -0.013344      0.003537
     -1.87220     -0.25022      8.20108         0.012686     -0.008326     -0.003977
     -1.86739     -0.30628     11.36316         0.005100     -0.018725      0.011169
     -0.66463      5.03183      6.38660        -0.021273      0.018587      0.028101
     -0.60496      1.96106      6.47214         0.041350     -0.016148     -0.012587
     -0.56549      1.96739      3.34170         0.044854     -0.025133     -0.006416
      0.73162     -1.93477      8.22393         0.019296      0.023755      0.001790
      0.75663     -1.94236     11.43900         0.005389     -0.002857      0.003434
      0.88104     -4.99793      8.30426        -0.026915     -0.026660      0.017317
      2.09075      0.23493      3.40544         0.001668      0.027201      0.218336
      4.92785      1.87763      6.46542        -0.012768     -0.015046      0.009375
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.59394978 eV

  ML energy  without entropy=     -319.59394978  ML energy(sigma->0) =     -319.59394978

      MLFF:  cpu time      0.0138: real time      0.0207
     LOOP+:  cpu time      0.0138: real time      0.0207

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.23118238 E(eV): -.31959395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      142  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.40548   -15.20217   -13.90111    -0.02691    -1.35978    -0.41066
  in kB     -30.67738   -30.27252   -27.68167    -0.05359    -2.70776    -0.81776
  external pressure =      -29.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.54 kB
  Total+kin.   -30.677     -30.272     -27.682      -0.053      -2.708      -0.818
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22751      6.49760         0.006941     -0.007922     -0.201647
      0.33445     -4.07892      4.78363         0.123759      1.011254      0.105567
      1.13714     -2.54208      4.79858        -1.000990     -2.206214     -0.050527
      0.26242     -1.98093      5.15212         0.041837     -0.017126     -0.029682
      1.42295     -2.45968      3.74372        -0.043333     -0.073509      0.044148
      1.93107     -2.69921      5.53490        -0.097081     -0.075361     -0.029047
     -5.02564     -1.76354      9.71722         0.006377      0.017722      0.001389
     -4.20437     -3.37800      7.78850        -0.002398      0.007000     -0.006662
     -3.33843     -0.86344      7.87307        -0.011416      0.026464      0.012961
     -1.75667      0.13316      9.79163        -0.000686      0.014264     -0.000074
     -1.74367      1.34572      2.42606         0.003655      0.010179      0.002244
     -1.71934      1.12399      7.34738        -0.028164      0.026801      0.025606
     -1.04300      1.89670      4.89503        -0.008115     -0.000460     -0.000906
     -0.78880      3.52068      6.96766        -0.025785     -0.006740      0.004232
     -0.73975     -1.33947      7.78442        -0.006547     -0.016627     -0.012748
     -0.52606     -1.04426     11.90051         0.006331      0.003014      0.001123
     -4.42445      1.97042      9.65535         0.751924      0.634832      0.001665
      0.72618     -3.49350      7.68788         0.008746     -0.000996     -0.052663
      0.84616      5.57030      6.65808         0.005175     -0.003762     -0.008461
      0.77305      1.10390      3.06828        -0.001542      0.033226     -0.095966
      0.87995     -1.86746      9.83242        -0.006229     -0.002093     -0.000238
      0.87888      1.42871      6.69823        -0.009831      0.027554      0.079063
      1.47900     -4.91941      9.80385         0.011054      0.011676     -0.004454
      1.92758     -1.14965      7.53097        -0.003898     -0.027470     -0.023634
      1.96057     -0.47296      4.85424         0.158868      0.575098      0.056516
     -2.08999      1.05797     12.22297         0.006133      0.021433     -0.032479
     -5.85288     -1.32772      7.24044         0.002648      0.008272      0.001697
     -1.75105      5.95356      7.17084        -0.018063     -0.026916      0.036363
     -0.58727     -5.67755      8.27140         0.031011      0.068543     -0.175708
      3.69718      0.89788      6.61743         0.024213      0.016408      0.080117
      4.54338      3.39196      6.99059         0.008573      0.008108      0.001290
     -4.60357     -1.84049      8.14820        -0.002860     -0.013400      0.003568
     -1.87220     -0.25022      8.20108         0.012724     -0.008320     -0.003974
     -1.86739     -0.30629     11.36316         0.005108     -0.018771      0.011200
     -0.66464      5.03183      6.38661        -0.021383      0.018673      0.028232
     -0.60495      1.96106      6.47214         0.041506     -0.016193     -0.012620
     -0.56548      1.96739      3.34170         0.045046     -0.025249     -0.006449
      0.73163     -1.93477      8.22393         0.019379      0.023852      0.001779
      0.75663     -1.94236     11.43900         0.005413     -0.002870      0.003452
      0.88103     -4.99794      8.30427        -0.027016     -0.026790      0.017400
      2.09075      0.23493      3.40548         0.001706      0.027512      0.218890
      4.92784      1.87763      6.46542        -0.012792     -0.015098      0.009439
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.59779165 eV

  ML energy  without entropy=     -319.59779165  ML energy(sigma->0) =     -319.59779165

      MLFF:  cpu time      0.0113: real time      0.0129
     LOOP+:  cpu time      0.0113: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.23253698 E(eV): -.31959779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      143  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.41125   -15.20910   -13.90327    -0.03292    -1.36113    -0.41087
  in kB     -30.68886   -30.28631   -27.68598    -0.06556    -2.71047    -0.81818
  external pressure =      -29.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.55 kB
  Total+kin.   -30.689     -30.286     -27.686      -0.065      -2.710      -0.818
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22751      6.49755         0.007063     -0.007683     -0.202122
      0.33451     -4.07845      4.78368         0.124252      1.016871      0.105876
      1.13667     -2.54312      4.79855        -1.005828     -2.216488     -0.050736
      0.26250     -1.98097      5.15207         0.042349     -0.017508     -0.029963
      1.42286     -2.45981      3.74381        -0.043706     -0.074152      0.044673
      1.93088     -2.69935      5.53485        -0.097857     -0.075890     -0.029405
     -5.02564     -1.76354      9.71722         0.006405      0.017819      0.001413
     -4.20437     -3.37800      7.78850        -0.002406      0.007024     -0.006695
     -3.33843     -0.86343      7.87308        -0.011454      0.026518      0.012983
     -1.75667      0.13317      9.79163        -0.000625      0.014281     -0.000070
     -1.74367      1.34573      2.42606         0.003682      0.010218      0.002255
     -1.71935      1.12400      7.34739        -0.028266      0.026930      0.025709
     -1.04301      1.89670      4.89503        -0.008137     -0.000487     -0.000913
     -0.78881      3.52068      6.96766        -0.025926     -0.006765      0.004256
     -0.73975     -1.33947      7.78441        -0.006574     -0.016722     -0.012836
     -0.52606     -1.04426     11.90051         0.006361      0.003024      0.001131
     -4.42419      1.97064      9.65535         0.756195      0.638540      0.001784
      0.72618     -3.49350      7.68786         0.008797     -0.001007     -0.052958
      0.84616      5.57030      6.65808         0.005184     -0.003785     -0.008485
      0.77305      1.10391      3.06825        -0.001515      0.033341     -0.096355
      0.87995     -1.86746      9.83242        -0.006264     -0.002104     -0.000249
      0.87888      1.42872      6.69825        -0.009870      0.027655      0.079406
      1.47900     -4.91941      9.80385         0.011087      0.011723     -0.004466
      1.92758     -1.14966      7.53096        -0.003943     -0.027637     -0.023875
      1.96063     -0.47276      4.85426         0.159166      0.576705      0.056832
     -2.08999      1.05798     12.22296         0.006176      0.021550     -0.032617
     -5.85288     -1.32772      7.24044         0.002660      0.008305      0.001703
     -1.75106      5.95355      7.17086        -0.018153     -0.027093      0.036664
     -0.58726     -5.67752      8.27133         0.031096      0.068805     -0.176457
      3.69719      0.89789      6.61746         0.024323      0.016475      0.080479
      4.54338      3.39196      6.99059         0.008613      0.008138      0.001298
     -4.60357     -1.84049      8.14820        -0.002880     -0.013454      0.003599
     -1.87220     -0.25022      8.20107         0.012761     -0.008312     -0.003971
     -1.86739     -0.30629     11.36316         0.005115     -0.018816      0.011231
     -0.66464      5.03184      6.38662        -0.021493      0.018760      0.028362
     -0.60494      1.96106      6.47213         0.041661     -0.016236     -0.012653
     -0.56547      1.96738      3.34170         0.045237     -0.025364     -0.006483
      0.73163     -1.93476      8.22393         0.019462      0.023948      0.001768
      0.75663     -1.94236     11.43900         0.005438     -0.002883      0.003469
      0.88102     -4.99794      8.30427        -0.027116     -0.026918      0.017483
      2.09075      0.23494      3.40553         0.001745      0.027824      0.219433
      4.92784      1.87762      6.46542        -0.012815     -0.015150      0.009502
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.60164635 eV

  ML energy  without entropy=     -319.60164635  ML energy(sigma->0) =     -319.60164635

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.23388971 E(eV): -.31960165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      144  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.41698   -15.21597   -13.90542    -0.03888    -1.36248    -0.41108
  in kB     -30.70027   -30.29999   -27.69026    -0.07743    -2.71315    -0.81859
  external pressure =      -29.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.56 kB
  Total+kin.   -30.700     -30.300     -27.690      -0.077      -2.713      -0.819
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12490      0.22751      6.49751         0.007185     -0.007442     -0.202586
      0.33457     -4.07797      4.78373         0.124734      1.022449      0.106179
      1.13620     -2.54417      4.79853        -1.010621     -2.226666     -0.050942
      0.26258     -1.98100      5.15201         0.042860     -0.017894     -0.030244
      1.42278     -2.45995      3.74389        -0.044079     -0.074796      0.045198
      1.93070     -2.69949      5.53479        -0.098633     -0.076420     -0.029763
     -5.02564     -1.76353      9.71722         0.006433      0.017914      0.001438
     -4.20437     -3.37800      7.78850        -0.002413      0.007048     -0.006728
     -3.33844     -0.86342      7.87308        -0.011492      0.026571      0.013004
     -1.75667      0.13317      9.79163        -0.000563      0.014297     -0.000066
     -1.74367      1.34573      2.42607         0.003709      0.010256      0.002267
     -1.71936      1.12401      7.34740        -0.028366      0.027058      0.025812
     -1.04301      1.89670      4.89503        -0.008158     -0.000515     -0.000921
     -0.78882      3.52068      6.96766        -0.026066     -0.006790      0.004279
     -0.73976     -1.33948      7.78441        -0.006601     -0.016816     -0.012924
     -0.52606     -1.04426     11.90052         0.006391      0.003035      0.001140
     -4.42392      1.97087      9.65535         0.760446      0.642229      0.001905
      0.72618     -3.49350      7.68784         0.008849     -0.001018     -0.053252
      0.84617      5.57030      6.65807         0.005194     -0.003809     -0.008509
      0.77305      1.10392      3.06821        -0.001488      0.033454     -0.096742
      0.87995     -1.86747      9.83242        -0.006300     -0.002115     -0.000260
      0.87888      1.42873      6.69828        -0.009908      0.027755      0.079746
      1.47901     -4.91940      9.80385         0.011120      0.011770     -0.004478
      1.92758     -1.14967      7.53095        -0.003988     -0.027804     -0.024116
      1.96068     -0.47255      4.85428         0.159453      0.578280      0.057145
     -2.08999      1.05799     12.22295         0.006218      0.021667     -0.032754
     -5.85287     -1.32771      7.24044         0.002671      0.008337      0.001710
     -1.75107      5.95354      7.17087        -0.018242     -0.027270      0.036967
     -0.58725     -5.67750      8.27127         0.031178      0.069064     -0.177201
      3.69720      0.89789      6.61749         0.024431      0.016541      0.080840
      4.54338      3.39197      6.99059         0.008653      0.008168      0.001305
     -4.60357     -1.84049      8.14820        -0.002901     -0.013508      0.003630
     -1.87220     -0.25023      8.20107         0.012798     -0.008303     -0.003967
     -1.86739     -0.30630     11.36316         0.005121     -0.018860      0.011261
     -0.66465      5.03184      6.38662        -0.021603      0.018846      0.028492
     -0.60494      1.96106      6.47213         0.041814     -0.016279     -0.012684
     -0.56546      1.96738      3.34170         0.045427     -0.025477     -0.006516
      0.73163     -1.93476      8.22393         0.019544      0.024044      0.001756
      0.75663     -1.94236     11.43900         0.005462     -0.002896      0.003487
      0.88102     -4.99795      8.30427        -0.027214     -0.027046      0.017563
      2.09075      0.23494      3.40557         0.001784      0.028137      0.219965
      4.92784      1.87762      6.46543        -0.012837     -0.015201      0.009566
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.60551373 eV

  ML energy  without entropy=     -319.60551373  ML energy(sigma->0) =     -319.60551373

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.23524059 E(eV): -.31960551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      145  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.42267   -15.22279   -13.90755    -0.04479    -1.36383    -0.41127
  in kB     -30.71161   -30.31357   -27.69450    -0.08920    -2.71583    -0.81898
  external pressure =      -29.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.57 kB
  Total+kin.   -30.711     -30.313     -27.694      -0.089      -2.716      -0.819
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12491      0.22751      6.49747         0.007308     -0.007197     -0.203042
      0.33462     -4.07749      4.78378         0.125206      1.027988      0.106475
      1.13572     -2.54521      4.79851        -1.015370     -2.236747     -0.051145
      0.26266     -1.98103      5.15195         0.043372     -0.018284     -0.030526
      1.42270     -2.46009      3.74398        -0.044453     -0.075442      0.045724
      1.93051     -2.69964      5.53473        -0.099408     -0.076951     -0.030120
     -5.02564     -1.76352      9.71722         0.006460      0.018010      0.001463
     -4.20437     -3.37799      7.78850        -0.002420      0.007071     -0.006762
     -3.33844     -0.86341      7.87308        -0.011529      0.026622      0.013024
     -1.75667      0.13318      9.79163        -0.000502      0.014313     -0.000063
     -1.74367      1.34573      2.42607         0.003735      0.010294      0.002278
     -1.71937      1.12401      7.34741        -0.028466      0.027186      0.025914
     -1.04301      1.89670      4.89503        -0.008179     -0.000543     -0.000929
     -0.78883      3.52067      6.96767        -0.026206     -0.006814      0.004302
     -0.73976     -1.33949      7.78441        -0.006628     -0.016910     -0.013011
     -0.52606     -1.04426     11.90052         0.006421      0.003045      0.001148
     -4.42365      1.97109      9.65535         0.764674      0.645899      0.002027
      0.72618     -3.49350      7.68782         0.008900     -0.001029     -0.053546
      0.84617      5.57030      6.65807         0.005203     -0.003832     -0.008532
      0.77305      1.10393      3.06818        -0.001460      0.033565     -0.097125
      0.87994     -1.86747      9.83242        -0.006335     -0.002126     -0.000272
      0.87887      1.42874      6.69831        -0.009947      0.027854      0.080085
      1.47901     -4.91940      9.80385         0.011152      0.011817     -0.004489
      1.92758     -1.14968      7.53095        -0.004033     -0.027970     -0.024358
      1.96074     -0.47235      4.85430         0.159730      0.579824      0.057457
     -2.08999      1.05800     12.22294         0.006261      0.021784     -0.032890
     -5.85287     -1.32771      7.24044         0.002682      0.008370      0.001716
     -1.75107      5.95353      7.17088        -0.018331     -0.027447      0.037270
     -0.58724     -5.67748      8.27121         0.031258      0.069321     -0.177939
      3.69721      0.89790      6.61752         0.024539      0.016607      0.081199
      4.54339      3.39197      6.99059         0.008692      0.008198      0.001313
     -4.60357     -1.84050      8.14820        -0.002921     -0.013561      0.003662
     -1.87219     -0.25023      8.20107         0.012834     -0.008293     -0.003962
     -1.86739     -0.30630     11.36316         0.005127     -0.018901      0.011290
     -0.66465      5.03184      6.38663        -0.021712      0.018932      0.028620
     -0.60493      1.96105      6.47213         0.041965     -0.016321     -0.012715
     -0.56545      1.96737      3.34170         0.045615     -0.025590     -0.006550
      0.73164     -1.93475      8.22393         0.019626      0.024138      0.001745
      0.75664     -1.94236     11.43900         0.005486     -0.002909      0.003504
      0.88101     -4.99795      8.30428        -0.027312     -0.027172      0.017643
      2.09075      0.23495      3.40561         0.001823      0.028451      0.220486
      4.92784      1.87762      6.46543        -0.012858     -0.015251      0.009629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.60939364 eV

  ML energy  without entropy=     -319.60939364  ML energy(sigma->0) =     -319.60939364

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.23658963 E(eV): -.31960939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      146  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.42832   -15.22955   -13.90967    -0.05065    -1.36516    -0.41147
  in kB     -30.72286   -30.32705   -27.69872    -0.10086    -2.71848    -0.81937
  external pressure =      -29.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.58 kB
  Total+kin.   -30.723     -30.327     -27.699      -0.101      -2.718      -0.819
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12491      0.22750      6.49743         0.007432     -0.006950     -0.203487
      0.33468     -4.07701      4.78383         0.125667      1.033486      0.106766
      1.13525     -2.54624      4.79848        -1.020074     -2.246731     -0.051345
      0.26274     -1.98107      5.15190         0.043883     -0.018677     -0.030807
      1.42262     -2.46023      3.74406        -0.044826     -0.076089      0.046249
      1.93033     -2.69978      5.53468        -0.100182     -0.077483     -0.030477
     -5.02564     -1.76352      9.71722         0.006487      0.018104      0.001489
     -4.20437     -3.37799      7.78849        -0.002427      0.007094     -0.006794
     -3.33844     -0.86340      7.87309        -0.011566      0.026671      0.013044
     -1.75667      0.13318      9.79163        -0.000439      0.014328     -0.000059
     -1.74366      1.34574      2.42607         0.003762      0.010332      0.002290
     -1.71938      1.12402      7.34742        -0.028564      0.027313      0.026015
     -1.04302      1.89670      4.89503        -0.008199     -0.000571     -0.000937
     -0.78884      3.52067      6.96767        -0.026345     -0.006837      0.004325
     -0.73976     -1.33949      7.78440        -0.006655     -0.017003     -0.013098
     -0.52606     -1.04426     11.90052         0.006451      0.003056      0.001156
     -4.42339      1.97132      9.65535         0.768880      0.649549      0.002150
      0.72619     -3.49350      7.68780         0.008952     -0.001039     -0.053839
      0.84617      5.57030      6.65807         0.005213     -0.003857     -0.008555
      0.77304      1.10395      3.06815        -0.001432      0.033675     -0.097506
      0.87994     -1.86747      9.83242        -0.006371     -0.002137     -0.000284
      0.87887      1.42875      6.69834        -0.009984      0.027952      0.080421
      1.47901     -4.91939      9.80385         0.011184      0.011863     -0.004500
      1.92758     -1.14969      7.53094        -0.004079     -0.028135     -0.024601
      1.96079     -0.47215      4.85432         0.159996      0.581336      0.057767
     -2.08998      1.05800     12.22293         0.006303      0.021900     -0.033025
     -5.85287     -1.32771      7.24044         0.002693      0.008402      0.001722
     -1.75108      5.95352      7.17090        -0.018420     -0.027624      0.037574
     -0.58723     -5.67745      8.27115         0.031337      0.069574     -0.178671
      3.69722      0.89790      6.61755         0.024646      0.016673      0.081556
      4.54339      3.39197      6.99059         0.008731      0.008228      0.001320
     -4.60357     -1.84050      8.14820        -0.002942     -0.013613      0.003694
     -1.87219     -0.25023      8.20107         0.012868     -0.008282     -0.003957
     -1.86739     -0.30630     11.36317         0.005132     -0.018942      0.011318
     -0.66465      5.03185      6.38663        -0.021821      0.019018      0.028748
     -0.60492      1.96105      6.47213         0.042114     -0.016361     -0.012744
     -0.56544      1.96737      3.34169         0.045802     -0.025701     -0.006584
      0.73164     -1.93475      8.22394         0.019706      0.024231      0.001733
      0.75664     -1.94236     11.43900         0.005509     -0.002922      0.003522
      0.88101     -4.99796      8.30428        -0.027409     -0.027297      0.017721
      2.09075      0.23495      3.40566         0.001863      0.028768      0.220997
      4.92783      1.87761      6.46543        -0.012878     -0.015301      0.009693
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.61328595 eV

  ML energy  without entropy=     -319.61328595  ML energy(sigma->0) =     -319.61328595

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.23793688 E(eV): -.31961329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      147  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.43394   -15.23626   -13.91177    -0.05645    -1.36649    -0.41166
  in kB     -30.73404   -30.34041   -27.70290    -0.11241    -2.72112    -0.81974
  external pressure =      -29.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.59 kB
  Total+kin.   -30.734     -30.340     -27.703      -0.112      -2.721      -0.820
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12491      0.22750      6.49739         0.007556     -0.006701     -0.203923
      0.33474     -4.07654      4.78388         0.126117      1.038943      0.107050
      1.13478     -2.54728      4.79846        -1.024733     -2.256616     -0.051543
      0.26282     -1.98110      5.15184         0.044394     -0.019073     -0.031088
      1.42253     -2.46037      3.74415        -0.045199     -0.076739      0.046775
      1.93014     -2.69992      5.53462        -0.100955     -0.078015     -0.030832
     -5.02563     -1.76351      9.71722         0.006514      0.018198      0.001514
     -4.20437     -3.37799      7.78849        -0.002435      0.007116     -0.006827
     -3.33845     -0.86339      7.87309        -0.011602      0.026718      0.013063
     -1.75667      0.13319      9.79163        -0.000376      0.014342     -0.000055
     -1.74366      1.34574      2.42607         0.003789      0.010369      0.002301
     -1.71939      1.12403      7.34743        -0.028661      0.027439      0.026115
     -1.04302      1.89670      4.89503        -0.008219     -0.000600     -0.000944
     -0.78885      3.52067      6.96767        -0.026484     -0.006860      0.004348
     -0.73976     -1.33950      7.78440        -0.006681     -0.017096     -0.013186
     -0.52605     -1.04426     11.90052         0.006480      0.003066      0.001165
     -4.42312      1.97154      9.65535         0.773064      0.653179      0.002274
      0.72619     -3.49350      7.68778         0.009005     -0.001049     -0.054130
      0.84617      5.57030      6.65806         0.005222     -0.003881     -0.008577
      0.77304      1.10396      3.06811        -0.001403      0.033784     -0.097884
      0.87994     -1.86747      9.83242        -0.006406     -0.002148     -0.000295
      0.87887      1.42876      6.69837        -0.010022      0.028049      0.080756
      1.47902     -4.91939      9.80385         0.011216      0.011909     -0.004511
      1.92758     -1.14970      7.53093        -0.004124     -0.028300     -0.024845
      1.96085     -0.47195      4.85434         0.160251      0.582816      0.058076
     -2.08998      1.05801     12.22291         0.006346      0.022016     -0.033159
     -5.85287     -1.32770      7.24044         0.002704      0.008433      0.001728
     -1.75108      5.95351      7.17091        -0.018508     -0.027800      0.037879
     -0.58722     -5.67743      8.27109         0.031413      0.069825     -0.179396
      3.69722      0.89791      6.61757         0.024753      0.016738      0.081911
      4.54339      3.39197      6.99059         0.008770      0.008257      0.001328
     -4.60357     -1.84050      8.14820        -0.002962     -0.013665      0.003726
     -1.87219     -0.25023      8.20107         0.012902     -0.008270     -0.003952
     -1.86738     -0.30631     11.36317         0.005137     -0.018980      0.011345
     -0.66466      5.03185      6.38664        -0.021929      0.019105      0.028876
     -0.60491      1.96105      6.47212         0.042261     -0.016401     -0.012772
     -0.56543      1.96736      3.34169         0.045987     -0.025812     -0.006618
      0.73164     -1.93474      8.22394         0.019787      0.024324      0.001721
      0.75664     -1.94236     11.43900         0.005533     -0.002934      0.003539
      0.88100     -4.99796      8.30428        -0.027504     -0.027421      0.017798
      2.09075      0.23496      3.40570         0.001904      0.029085      0.221497
      4.92783      1.87761      6.46543        -0.012898     -0.015349      0.009756
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.61719052 eV

  ML energy  without entropy=     -319.61719052  ML energy(sigma->0) =     -319.61719052

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.23928234 E(eV): -.31961719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      148  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.43951   -15.24292   -13.91385    -0.06219    -1.36780    -0.41184
  in kB     -30.74514   -30.35366   -27.70704    -0.12385    -2.72375    -0.82011
  external pressure =      -29.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.60 kB
  Total+kin.   -30.745     -30.353     -27.707      -0.124      -2.724      -0.820
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12491      0.22750      6.49734         0.007680     -0.006448     -0.204350
      0.33480     -4.07606      4.78393         0.126556      1.044359      0.107329
      1.13431     -2.54832      4.79843        -1.029346     -2.266402     -0.051738
      0.26290     -1.98114      5.15178         0.044905     -0.019474     -0.031369
      1.42245     -2.46051      3.74423        -0.045572     -0.077390      0.047300
      1.92996     -2.70007      5.53457        -0.101728     -0.078549     -0.031188
     -5.02563     -1.76351      9.71722         0.006540      0.018291      0.001540
     -4.20437     -3.37799      7.78849        -0.002442      0.007139     -0.006859
     -3.33845     -0.86338      7.87310        -0.011638      0.026764      0.013080
     -1.75667      0.13319      9.79163        -0.000313      0.014355     -0.000051
     -1.74366      1.34574      2.42607         0.003815      0.010406      0.002313
     -1.71940      1.12404      7.34744        -0.028757      0.027565      0.026214
     -1.04302      1.89670      4.89503        -0.008238     -0.000629     -0.000952
     -0.78886      3.52067      6.96767        -0.026623     -0.006882      0.004371
     -0.73977     -1.33950      7.78439        -0.006707     -0.017188     -0.013273
     -0.52605     -1.04426     11.90052         0.006509      0.003076      0.001173
     -4.42286      1.97177      9.65535         0.777225      0.656789      0.002399
      0.72619     -3.49350      7.68777         0.009057     -0.001059     -0.054421
      0.84617      5.57029      6.65806         0.005230     -0.003906     -0.008599
      0.77304      1.10397      3.06808        -0.001374      0.033891     -0.098260
      0.87994     -1.86747      9.83242        -0.006441     -0.002159     -0.000307
      0.87886      1.42877      6.69839        -0.010058      0.028145      0.081088
      1.47902     -4.91939      9.80384         0.011246      0.011955     -0.004522
      1.92758     -1.14971      7.53092        -0.004170     -0.028465     -0.025089
      1.96091     -0.47174      4.85436         0.160496      0.584264      0.058382
     -2.08998      1.05802     12.22290         0.006390      0.022132     -0.033292
     -5.85287     -1.32770      7.24044         0.002715      0.008465      0.001734
     -1.75109      5.95350      7.17092        -0.018596     -0.027976      0.038185
     -0.58720     -5.67740      8.27102         0.031488      0.070073     -0.180116
      3.69723      0.89792      6.61760         0.024858      0.016802      0.082264
      4.54340      3.39198      6.99059         0.008809      0.008286      0.001335
     -4.60357     -1.84050      8.14820        -0.002983     -0.013716      0.003758
     -1.87219     -0.25023      8.20107         0.012936     -0.008256     -0.003946
     -1.86738     -0.30631     11.36317         0.005140     -0.019017      0.011372
     -0.66466      5.03186      6.38664        -0.022038      0.019191      0.029003
     -0.60490      1.96104      6.47212         0.042407     -0.016440     -0.012800
     -0.56542      1.96736      3.34169         0.046170     -0.025921     -0.006651
      0.73165     -1.93474      8.22394         0.019866      0.024415      0.001709
      0.75664     -1.94236     11.43900         0.005556     -0.002947      0.003556
      0.88100     -4.99797      8.30429        -0.027599     -0.027544      0.017873
      2.09075      0.23497      3.40574         0.001945      0.029404      0.221987
      4.92783      1.87761      6.46543        -0.012917     -0.015398      0.009820
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.62110720 eV

  ML energy  without entropy=     -319.62110720  ML energy(sigma->0) =     -319.62110720

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.24062606 E(eV): -.31962111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      149  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.44505   -15.24952   -13.91591    -0.06788    -1.36911    -0.41202
  in kB     -30.75617   -30.36680   -27.71116    -0.13517    -2.72635    -0.82047
  external pressure =      -29.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.61 kB
  Total+kin.   -30.756     -30.366     -27.711      -0.135      -2.726      -0.820
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12491      0.22750      6.49730         0.007805     -0.006193     -0.204767
      0.33486     -4.07559      4.78398         0.126983      1.049732      0.107601
      1.13384     -2.54935      4.79841        -1.033914     -2.276089     -0.051930
      0.26298     -1.98117      5.15173         0.045416     -0.019878     -0.031651
      1.42237     -2.46066      3.74432        -0.045945     -0.078043      0.047825
      1.92977     -2.70021      5.53451        -0.102499     -0.079083     -0.031542
     -5.02563     -1.76350      9.71722         0.006566      0.018383      0.001566
     -4.20437     -3.37798      7.78849        -0.002449      0.007161     -0.006892
     -3.33846     -0.86337      7.87310        -0.011673      0.026808      0.013097
     -1.75667      0.13320      9.79163        -0.000249      0.014368     -0.000047
     -1.74366      1.34575      2.42607         0.003842      0.010443      0.002324
     -1.71941      1.12405      7.34745        -0.028851      0.027690      0.026312
     -1.04302      1.89670      4.89503        -0.008257     -0.000659     -0.000960
     -0.78887      3.52066      6.96767        -0.026761     -0.006904      0.004393
     -0.73977     -1.33951      7.78439        -0.006733     -0.017281     -0.013359
     -0.52605     -1.04426     11.90052         0.006538      0.003086      0.001182
     -4.42259      1.97199      9.65535         0.781363      0.660379      0.002525
      0.72620     -3.49350      7.68775         0.009109     -0.001068     -0.054711
      0.84617      5.57029      6.65806         0.005239     -0.003931     -0.008620
      0.77304      1.10398      3.06805        -0.001345      0.033997     -0.098632
      0.87994     -1.86747      9.83241        -0.006476     -0.002170     -0.000319
      0.87886      1.42878      6.69842        -0.010095      0.028240      0.081419
      1.47903     -4.91938      9.80384         0.011277      0.012000     -0.004532
      1.92757     -1.14972      7.53091        -0.004215     -0.028628     -0.025335
      1.96096     -0.47154      4.85438         0.160730      0.585682      0.058687
     -2.08998      1.05803     12.22289         0.006433      0.022247     -0.033424
     -5.85287     -1.32770      7.24044         0.002725      0.008495      0.001739
     -1.75110      5.95349      7.17094        -0.018684     -0.028152      0.038491
     -0.58719     -5.67738      8.27096         0.031560      0.070318     -0.180830
      3.69724      0.89792      6.61763         0.024962      0.016865      0.082615
      4.54340      3.39198      6.99059         0.008848      0.008314      0.001343
     -4.60357     -1.84051      8.14820        -0.003003     -0.013766      0.003790
     -1.87218     -0.25023      8.20107         0.012968     -0.008242     -0.003939
     -1.86738     -0.30631     11.36317         0.005144     -0.019053      0.011397
     -0.66467      5.03186      6.38665        -0.022146      0.019277      0.029129
     -0.60489      1.96104      6.47212         0.042550     -0.016478     -0.012826
     -0.56542      1.96735      3.34169         0.046352     -0.026029     -0.006685
      0.73165     -1.93473      8.22394         0.019945      0.024506      0.001696
      0.75664     -1.94236     11.43900         0.005580     -0.002959      0.003573
      0.88099     -4.99798      8.30429        -0.027692     -0.027665      0.017947
      2.09075      0.23497      3.40579         0.001986      0.029724      0.222466
      4.92783      1.87760      6.46544        -0.012935     -0.015445      0.009884
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.62503584 eV

  ML energy  without entropy=     -319.62503584  ML energy(sigma->0) =     -319.62503584

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.24196805 E(eV): -.31962504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      150  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.45054   -15.25606   -13.91796    -0.07351    -1.37042    -0.41219
  in kB     -30.76711   -30.37983   -27.71524    -0.14639    -2.72895    -0.82081
  external pressure =      -29.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.62 kB
  Total+kin.   -30.767     -30.379     -27.715      -0.146      -2.729      -0.821
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12491      0.22750      6.49726         0.007931     -0.005936     -0.205174
      0.33491     -4.07511      4.78403         0.127398      1.055063      0.107868
      1.13338     -2.55038      4.79839        -1.038435     -2.285675     -0.052119
      0.26306     -1.98121      5.15167         0.045927     -0.020285     -0.031932
      1.42229     -2.46080      3.74440        -0.046318     -0.078697      0.048349
      1.92959     -2.70035      5.53445        -0.103270     -0.079618     -0.031896
     -5.02563     -1.76349      9.71722         0.006592      0.018475      0.001592
     -4.20437     -3.37798      7.78849        -0.002456      0.007183     -0.006924
     -3.33846     -0.86336      7.87311        -0.011708      0.026850      0.013113
     -1.75667      0.13320      9.79163        -0.000184      0.014380     -0.000043
     -1.74366      1.34575      2.42607         0.003868      0.010479      0.002336
     -1.71942      1.12406      7.34746        -0.028945      0.027814      0.026409
     -1.04303      1.89670      4.89503        -0.008275     -0.000689     -0.000968
     -0.78887      3.52066      6.96767        -0.026898     -0.006926      0.004416
     -0.73977     -1.33952      7.78438        -0.006759     -0.017372     -0.013446
     -0.52605     -1.04426     11.90052         0.006567      0.003096      0.001190
     -4.42232      1.97222      9.65535         0.785478      0.663947      0.002653
      0.72620     -3.49350      7.68773         0.009162     -0.001077     -0.055000
      0.84618      5.57029      6.65805         0.005247     -0.003956     -0.008641
      0.77304      1.10399      3.06801        -0.001316      0.034102     -0.099002
      0.87993     -1.86747      9.83241        -0.006511     -0.002181     -0.000331
      0.87886      1.42879      6.69845        -0.010131      0.028334      0.081747
      1.47903     -4.91938      9.80384         0.011307      0.012045     -0.004543
      1.92757     -1.14972      7.53090        -0.004261     -0.028792     -0.025580
      1.96101     -0.47135      4.85440         0.160954      0.587067      0.058990
     -2.08997      1.05803     12.22288         0.006476      0.022362     -0.033555
     -5.85287     -1.32769      7.24044         0.002736      0.008526      0.001745
     -1.75110      5.95348      7.17095        -0.018771     -0.028328      0.038799
     -0.58718     -5.67736      8.27090         0.031631      0.070560     -0.181539
      3.69725      0.89793      6.61766         0.025066      0.016928      0.082965
      4.54340      3.39198      6.99059         0.008886      0.008343      0.001350
     -4.60357     -1.84051      8.14820        -0.003023     -0.013815      0.003823
     -1.87218     -0.25024      8.20107         0.013000     -0.008226     -0.003933
     -1.86738     -0.30632     11.36318         0.005146     -0.019086      0.011422
     -0.66467      5.03186      6.38666        -0.022254      0.019363      0.029255
     -0.60489      1.96104      6.47212         0.042692     -0.016516     -0.012851
     -0.56541      1.96735      3.34169         0.046533     -0.026136     -0.006719
      0.73166     -1.93473      8.22394         0.020024      0.024595      0.001683
      0.75664     -1.94237     11.43900         0.005603     -0.002971      0.003590
      0.88099     -4.99798      8.30429        -0.027785     -0.027786      0.018019
      2.09075      0.23498      3.40583         0.002028      0.030045      0.222934
      4.92782      1.87760      6.46544        -0.012952     -0.015492      0.009947
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.62897630 eV

  ML energy  without entropy=     -319.62897630  ML energy(sigma->0) =     -319.62897630

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.24330834 E(eV): -.31962898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      151  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.45600   -15.26255   -13.92000    -0.07909    -1.37171    -0.41236
  in kB     -30.77797   -30.39274   -27.71929    -0.15749    -2.73153    -0.82115
  external pressure =      -29.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.63 kB
  Total+kin.   -30.778     -30.392     -27.719      -0.157      -2.732      -0.821
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12491      0.22750      6.49722         0.008057     -0.005676     -0.205572
      0.33497     -4.07464      4.78408         0.127802      1.060350      0.108128
      1.13291     -2.55141      4.79836        -1.042909     -2.295160     -0.052306
      0.26315     -1.98124      5.15161         0.046437     -0.020697     -0.032213
      1.42220     -2.46094      3.74449        -0.046691     -0.079353      0.048874
      1.92940     -2.70050      5.53440        -0.104040     -0.080154     -0.032248
     -5.02562     -1.76349      9.71722         0.006617      0.018566      0.001618
     -4.20438     -3.37798      7.78848        -0.002463      0.007205     -0.006956
     -3.33846     -0.86335      7.87311        -0.011742      0.026891      0.013128
     -1.75667      0.13321      9.79163        -0.000119      0.014391     -0.000039
     -1.74366      1.34575      2.42607         0.003895      0.010515      0.002347
     -1.71943      1.12407      7.34746        -0.029037      0.027937      0.026505
     -1.04303      1.89670      4.89503        -0.008292     -0.000720     -0.000975
     -0.78888      3.52066      6.96768        -0.027035     -0.006947      0.004438
     -0.73977     -1.33952      7.78438        -0.006785     -0.017463     -0.013533
     -0.52604     -1.04425     11.90052         0.006595      0.003106      0.001198
     -4.42206      1.97244      9.65535         0.789570      0.667495      0.002782
      0.72620     -3.49350      7.68771         0.009215     -0.001086     -0.055288
      0.84618      5.57029      6.65805         0.005256     -0.003982     -0.008662
      0.77304      1.10400      3.06798        -0.001286      0.034205     -0.099369
      0.87993     -1.86747      9.83241        -0.006545     -0.002192     -0.000343
      0.87885      1.42880      6.69848        -0.010166      0.028427      0.082074
      1.47903     -4.91937      9.80384         0.011336      0.012089     -0.004552
      1.92757     -1.14973      7.53090        -0.004307     -0.028954     -0.025827
      1.96107     -0.47115      4.85442         0.161167      0.588422      0.059291
     -2.08997      1.05804     12.22287         0.006520      0.022477     -0.033684
     -5.85287     -1.32769      7.24044         0.002746      0.008556      0.001750
     -1.75111      5.95347      7.17096        -0.018858     -0.028503      0.039106
     -0.58717     -5.67733      8.27084         0.031700      0.070799     -0.182241
      3.69726      0.89793      6.61769         0.025169      0.016991      0.083312
      4.54340      3.39199      6.99059         0.008924      0.008371      0.001358
     -4.60357     -1.84051      8.14820        -0.003044     -0.013862      0.003856
     -1.87218     -0.25024      8.20107         0.013030     -0.008209     -0.003925
     -1.86738     -0.30632     11.36318         0.005148     -0.019119      0.011446
     -0.66468      5.03187      6.38666        -0.022362      0.019450      0.029380
     -0.60488      1.96103      6.47211         0.042833     -0.016552     -0.012875
     -0.56540      1.96734      3.34169         0.046712     -0.026241     -0.006753
      0.73166     -1.93472      8.22394         0.020101      0.024684      0.001670
      0.75664     -1.94237     11.43900         0.005626     -0.002983      0.003607
      0.88098     -4.99799      8.30430        -0.027876     -0.027905      0.018090
      2.09075      0.23498      3.40587         0.002070      0.030368      0.223392
      4.92782      1.87760      6.46544        -0.012969     -0.015538      0.010011
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.63292843 eV

  ML energy  without entropy=     -319.63292843  ML energy(sigma->0) =     -319.63292843

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.24464694 E(eV): -.31963293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      152  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.46141   -15.26897   -13.92202    -0.08461    -1.37300    -0.41252
  in kB     -30.78874   -30.40554   -27.72331    -0.16848    -2.73410    -0.82147
  external pressure =      -29.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.64 kB
  Total+kin.   -30.789     -30.405     -27.723      -0.168      -2.734      -0.821
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.22750      6.49718         0.008183     -0.005413     -0.205961
      0.33503     -4.07416      4.78412         0.128194      1.065593      0.108382
      1.13244     -2.55244      4.79834        -1.047337     -2.304544     -0.052490
      0.26323     -1.98128      5.15155         0.046947     -0.021111     -0.032494
      1.42212     -2.46108      3.74458        -0.047063     -0.080011      0.049398
      1.92922     -2.70064      5.53434        -0.104808     -0.080691     -0.032600
     -5.02562     -1.76348      9.71722         0.006642      0.018656      0.001645
     -4.20438     -3.37798      7.78848        -0.002471      0.007226     -0.006987
     -3.33847     -0.86335      7.87312        -0.011775      0.026929      0.013143
     -1.75667      0.13321      9.79163        -0.000053      0.014402     -0.000035
     -1.74366      1.34576      2.42607         0.003921      0.010551      0.002358
     -1.71944      1.12408      7.34747        -0.029128      0.028060      0.026601
     -1.04303      1.89670      4.89503        -0.008309     -0.000750     -0.000983
     -0.78889      3.52066      6.96768        -0.027172     -0.006967      0.004460
     -0.73977     -1.33953      7.78437        -0.006810     -0.017554     -0.013619
     -0.52604     -1.04425     11.90052         0.006624      0.003116      0.001206
     -4.42179      1.97266      9.65535         0.793638      0.671022      0.002912
      0.72621     -3.49350      7.68769         0.009268     -0.001094     -0.055575
      0.84618      5.57029      6.65805         0.005264     -0.004008     -0.008682
      0.77304      1.10401      3.06794        -0.001255      0.034307     -0.099733
      0.87993     -1.86747      9.83241        -0.006580     -0.002203     -0.000355
      0.87885      1.42881      6.69851        -0.010201      0.028518      0.082399
      1.47904     -4.91937      9.80384         0.011365      0.012133     -0.004562
      1.92757     -1.14974      7.53089        -0.004353     -0.029116     -0.026075
      1.96112     -0.47095      4.85444         0.161370      0.589744      0.059590
     -2.08997      1.05805     12.22286         0.006564      0.022591     -0.033813
     -5.85287     -1.32769      7.24044         0.002757      0.008586      0.001756
     -1.75112      5.95346      7.17097        -0.018945     -0.028678      0.039415
     -0.58716     -5.67731      8.27078         0.031767      0.071036     -0.182937
      3.69727      0.89794      6.61771         0.025271      0.017053      0.083657
      4.54341      3.39199      6.99059         0.008962      0.008399      0.001365
     -4.60357     -1.84052      8.14821        -0.003064     -0.013909      0.003889
     -1.87218     -0.25024      8.20107         0.013060     -0.008190     -0.003917
     -1.86738     -0.30632     11.36318         0.005149     -0.019149      0.011469
     -0.66468      5.03187      6.38667        -0.022470      0.019536      0.029505
     -0.60487      1.96103      6.47211         0.042971     -0.016587     -0.012899
     -0.56539      1.96734      3.34169         0.046890     -0.026346     -0.006787
      0.73166     -1.93472      8.22394         0.020178      0.024771      0.001657
      0.75664     -1.94237     11.43900         0.005649     -0.002995      0.003624
      0.88098     -4.99799      8.30430        -0.027966     -0.028023      0.018159
      2.09075      0.23499      3.40592         0.002113      0.030692      0.223839
      4.92782      1.87760      6.46544        -0.012985     -0.015584      0.010075
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.63689209 eV

  ML energy  without entropy=     -319.63689209  ML energy(sigma->0) =     -319.63689209

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.24598389 E(eV): -.31963689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      153  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.46678   -15.27534   -13.92402    -0.09007    -1.37428    -0.41268
  in kB     -30.79944   -30.41822   -27.72729    -0.17935    -2.73665    -0.82179
  external pressure =      -29.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.65 kB
  Total+kin.   -30.799     -30.418     -27.727      -0.179      -2.737      -0.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.22750      6.49714         0.008310     -0.005148     -0.206341
      0.33508     -4.07369      4.78417         0.128574      1.070791      0.108630
      1.13197     -2.55346      4.79832        -1.051716     -2.313824     -0.052671
      0.26331     -1.98132      5.15149         0.047456     -0.021530     -0.032775
      1.42203     -2.46122      3.74467        -0.047435     -0.080670      0.049921
      1.92903     -2.70078      5.53428        -0.105576     -0.081228     -0.032951
     -5.02562     -1.76347      9.71722         0.006666      0.018746      0.001671
     -4.20438     -3.37798      7.78848        -0.002478      0.007248     -0.007019
     -3.33847     -0.86334      7.87312        -0.011808      0.026966      0.013156
     -1.75667      0.13322      9.79163         0.000014      0.014412     -0.000031
     -1.74366      1.34576      2.42607         0.003948      0.010587      0.002370
     -1.71945      1.12409      7.34748        -0.029217      0.028183      0.026695
     -1.04303      1.89670      4.89503        -0.008325     -0.000782     -0.000991
     -0.78890      3.52065      6.96768        -0.027308     -0.006987      0.004483
     -0.73978     -1.33953      7.78437        -0.006835     -0.017644     -0.013705
     -0.52604     -1.04425     11.90052         0.006652      0.003126      0.001215
     -4.42153      1.97289      9.65535         0.797683      0.674527      0.003042
      0.72621     -3.49350      7.68767         0.009321     -0.001102     -0.055861
      0.84618      5.57029      6.65805         0.005272     -0.004034     -0.008701
      0.77304      1.10403      3.06791        -0.001225      0.034407     -0.100094
      0.87993     -1.86747      9.83241        -0.006614     -0.002213     -0.000367
      0.87885      1.42882      6.69853        -0.010236      0.028609      0.082721
      1.47904     -4.91937      9.80384         0.011393      0.012176     -0.004571
      1.92757     -1.14975      7.53088        -0.004399     -0.029278     -0.026323
      1.96118     -0.47075      4.85446         0.161562      0.591036      0.059887
     -2.08997      1.05806     12.22285         0.006608      0.022705     -0.033940
     -5.85287     -1.32769      7.24045         0.002767      0.008616      0.001761
     -1.75112      5.95345      7.17099        -0.019031     -0.028853      0.039725
     -0.58715     -5.67728      8.27072         0.031832      0.071270     -0.183628
      3.69728      0.89794      6.61774         0.025372      0.017114      0.084000
      4.54341      3.39199      6.99059         0.009000      0.008426      0.001372
     -4.60358     -1.84052      8.14821        -0.003084     -0.013954      0.003923
     -1.87217     -0.25024      8.20107         0.013089     -0.008171     -0.003909
     -1.86738     -0.30633     11.36318         0.005149     -0.019178      0.011491
     -0.66468      5.03187      6.38667        -0.022577      0.019622      0.029629
     -0.60486      1.96103      6.47211         0.043108     -0.016621     -0.012921
     -0.56538      1.96733      3.34168         0.047066     -0.026450     -0.006821
      0.73167     -1.93471      8.22394         0.020255      0.024858      0.001644
      0.75664     -1.94237     11.43900         0.005671     -0.003006      0.003641
      0.88097     -4.99800      8.30430        -0.028055     -0.028140      0.018227
      2.09075      0.23500      3.40596         0.002156      0.031017      0.224276
      4.92782      1.87759      6.46544        -0.013000     -0.015628      0.010138
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.64086713 eV

  ML energy  without entropy=     -319.64086713  ML energy(sigma->0) =     -319.64086713

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.24731921 E(eV): -.31964087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      154  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.47209   -15.28161   -13.92587    -0.09544    -1.37563    -0.41288
  in kB     -30.81001   -30.43070   -27.73098    -0.19005    -2.73934    -0.82218
  external pressure =      -29.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.66 kB
  Total+kin.   -30.810     -30.430     -27.731      -0.190      -2.739      -0.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.22749      6.49710         0.008438     -0.004881     -0.206711
      0.33514     -4.07321      4.78422         0.128941      1.075944      0.108872
      1.13151     -2.55449      4.79829        -1.056048     -2.323002     -0.052849
      0.26340     -1.98136      5.15144         0.047965     -0.021951     -0.033055
      1.42195     -2.46137      3.74475        -0.047807     -0.081331      0.050444
      1.92884     -2.70093      5.53422        -0.106342     -0.081767     -0.033301
     -5.02562     -1.76347      9.71722         0.006690      0.018835      0.001698
     -4.20438     -3.37797      7.78848        -0.002485      0.007269     -0.007050
     -3.33848     -0.86333      7.87312        -0.011841      0.027002      0.013169
     -1.75667      0.13322      9.79163         0.000080      0.014421     -0.000027
     -1.74365      1.34576      2.42607         0.003974      0.010622      0.002381
     -1.71946      1.12410      7.34749        -0.029306      0.028304      0.026788
     -1.04304      1.89670      4.89503        -0.008341     -0.000813     -0.000999
     -0.78891      3.52065      6.96768        -0.027444     -0.007006      0.004505
     -0.73978     -1.33954      7.78436        -0.006860     -0.017734     -0.013791
     -0.52604     -1.04425     11.90052         0.006680      0.003135      0.001223
     -4.42126      1.97311      9.65536         0.801703      0.678011      0.003174
      0.72621     -3.49350      7.68765         0.009374     -0.001109     -0.056146
      0.84618      5.57029      6.65804         0.005279     -0.004061     -0.008720
      0.77304      1.10404      3.06788        -0.001194      0.034506     -0.100453
      0.87992     -1.86747      9.83241        -0.006649     -0.002224     -0.000380
      0.87884      1.42883      6.69856        -0.010270      0.028699      0.083042
      1.47905     -4.91936      9.80383         0.011421      0.012220     -0.004581
      1.92757     -1.14976      7.53087        -0.004457     -0.029457     -0.026540
      1.96123     -0.47055      4.85448         0.161743      0.592297      0.060183
     -2.08997      1.05806     12.22283         0.006652      0.022819     -0.034066
     -5.85287     -1.32768      7.24045         0.002777      0.008645      0.001766
     -1.75113      5.95344      7.17100        -0.019117     -0.029028      0.040035
     -0.58714     -5.67726      8.27066         0.031906      0.071519     -0.184345
      3.69728      0.89795      6.61777         0.025472      0.017174      0.084342
      4.54341      3.39199      6.99059         0.009038      0.008453      0.001380
     -4.60358     -1.84052      8.14821        -0.003104     -0.013998      0.003957
     -1.87217     -0.25024      8.20107         0.013117     -0.008150     -0.003900
     -1.86738     -0.30633     11.36318         0.005149     -0.019206      0.011513
     -0.66469      5.03188      6.38668        -0.022684      0.019709      0.029752
     -0.60485      1.96102      6.47211         0.043242     -0.016655     -0.012942
     -0.56537      1.96733      3.34168         0.047241     -0.026552     -0.006855
      0.73167     -1.93471      8.22394         0.020330      0.024944      0.001630
      0.75665     -1.94237     11.43901         0.005694     -0.003018      0.003657
      0.88097     -4.99800      8.30431        -0.028143     -0.028256      0.018294
      2.09075      0.23500      3.40600         0.002199      0.031344      0.224703
      4.92781      1.87759      6.46545        -0.013014     -0.015673      0.010202
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.64485340 eV

  ML energy  without entropy=     -319.64485340  ML energy(sigma->0) =     -319.64485340

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.24865292 E(eV): -.31964485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      155  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.47737   -15.28785   -13.92784    -0.10078    -1.37690    -0.41303
  in kB     -30.82053   -30.44314   -27.73491    -0.20069    -2.74186    -0.82248
  external pressure =      -29.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.67 kB
  Total+kin.   -30.820     -30.443     -27.735      -0.200      -2.742      -0.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.22749      6.49706         0.008566     -0.004611     -0.207072
      0.33520     -4.07274      4.78427         0.129296      1.081052      0.109107
      1.13104     -2.55551      4.79827        -1.060332     -2.332075     -0.053024
      0.26348     -1.98139      5.15138         0.048473     -0.022377     -0.033336
      1.42187     -2.46151      3.74484        -0.048179     -0.081993      0.050966
      1.92866     -2.70107      5.53416        -0.107107     -0.082307     -0.033649
     -5.02562     -1.76346      9.71722         0.006714      0.018923      0.001726
     -4.20438     -3.37797      7.78847        -0.002492      0.007289     -0.007081
     -3.33848     -0.86332      7.87313        -0.011873      0.027035      0.013180
     -1.75667      0.13323      9.79163         0.000148      0.014429     -0.000023
     -1.74365      1.34577      2.42607         0.004000      0.010656      0.002392
     -1.71947      1.12411      7.34750        -0.029393      0.028425      0.026881
     -1.04304      1.89670      4.89503        -0.008357     -0.000846     -0.001007
     -0.78892      3.52065      6.96768        -0.027579     -0.007025      0.004527
     -0.73978     -1.33954      7.78436        -0.006885     -0.017823     -0.013877
     -0.52604     -1.04425     11.90052         0.006708      0.003145      0.001231
     -4.42100      1.97334      9.65536         0.805699      0.681472      0.003307
      0.72622     -3.49350      7.68764         0.009428     -0.001116     -0.056430
      0.84619      5.57029      6.65804         0.005287     -0.004088     -0.008739
      0.77304      1.10405      3.06785        -0.001162      0.034604     -0.100808
      0.87992     -1.86747      9.83241        -0.006683     -0.002235     -0.000392
      0.87884      1.42884      6.69859        -0.010304      0.028788      0.083361
      1.47905     -4.91936      9.80383         0.011448      0.012262     -0.004590
      1.92756     -1.14977      7.53086        -0.004503     -0.029617     -0.026790
      1.96128     -0.47036      4.85450         0.161914      0.593526      0.060477
     -2.08996      1.05807     12.22282         0.006696      0.022933     -0.034191
     -5.85286     -1.32768      7.24045         0.002787      0.008674      0.001770
     -1.75114      5.95343      7.17101        -0.019203     -0.029202      0.040346
     -0.58713     -5.67724      8.27060         0.031967      0.071747     -0.185024
      3.69729      0.89796      6.61780         0.025571      0.017234      0.084682
      4.54342      3.39200      6.99059         0.009075      0.008480      0.001387
     -4.60358     -1.84052      8.14821        -0.003124     -0.014041      0.003991
     -1.87217     -0.25024      8.20107         0.013145     -0.008128     -0.003891
     -1.86738     -0.30634     11.36319         0.005148     -0.019231      0.011533
     -0.66469      5.03188      6.38668        -0.022791      0.019795      0.029875
     -0.60484      1.96102      6.47210         0.043375     -0.016687     -0.012961
     -0.56536      1.96732      3.34168         0.047414     -0.026653     -0.006889
      0.73168     -1.93470      8.22394         0.020405      0.025029      0.001616
      0.75665     -1.94237     11.43901         0.005716     -0.003029      0.003674
      0.88096     -4.99801      8.30431        -0.028230     -0.028370      0.018359
      2.09075      0.23501      3.40604         0.002243      0.031672      0.225119
      4.92781      1.87759      6.46545        -0.013027     -0.015716      0.010266
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.64885076 eV

  ML energy  without entropy=     -319.64885076  ML energy(sigma->0) =     -319.64885076

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.24998503 E(eV): -.31964885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      156  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.48261   -15.29403   -13.92979    -0.10606    -1.37816    -0.41317
  in kB     -30.83097   -30.45545   -27.73880    -0.21120    -2.74437    -0.82276
  external pressure =      -29.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.67 kB
  Total+kin.   -30.831     -30.455     -27.739      -0.211      -2.744      -0.823
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.22749      6.49702         0.008694     -0.004339     -0.207423
      0.33526     -4.07227      4.78432         0.129638      1.086113      0.109337
      1.13058     -2.55653      4.79825        -1.064567     -2.341043     -0.053197
      0.26357     -1.98143      5.15132         0.048981     -0.022805     -0.033616
      1.42178     -2.46165      3.74493        -0.048551     -0.082657      0.051487
      1.92847     -2.70121      5.53410        -0.107871     -0.082847     -0.033997
     -5.02561     -1.76346      9.71722         0.006738      0.019011      0.001753
     -4.20438     -3.37797      7.78847        -0.002499      0.007310     -0.007112
     -3.33848     -0.86331      7.87313        -0.011905      0.027067      0.013191
     -1.75667      0.13323      9.79163         0.000216      0.014437     -0.000019
     -1.74365      1.34577      2.42608         0.004026      0.010691      0.002404
     -1.71948      1.12412      7.34751        -0.029479      0.028546      0.026972
     -1.04304      1.89670      4.89503        -0.008371     -0.000878     -0.001015
     -0.78893      3.52065      6.96768        -0.027714     -0.007044      0.004549
     -0.73978     -1.33955      7.78436        -0.006910     -0.017912     -0.013962
     -0.52603     -1.04425     11.90052         0.006735      0.003154      0.001239
     -4.42073      1.97356      9.65536         0.809670      0.684911      0.003441
      0.72622     -3.49350      7.68762         0.009482     -0.001122     -0.056712
      0.84619      5.57028      6.65804         0.005294     -0.004116     -0.008757
      0.77304      1.10406      3.06781        -0.001131      0.034700     -0.101161
      0.87992     -1.86747      9.83241        -0.006717     -0.002246     -0.000404
      0.87884      1.42885      6.69861        -0.010337      0.028876      0.083678
      1.47905     -4.91935      9.80383         0.011475      0.012305     -0.004598
      1.92756     -1.14978      7.53085        -0.004549     -0.029777     -0.027040
      1.96134     -0.47016      4.85452         0.162075      0.594725      0.060769
     -2.08996      1.05808     12.22281         0.006741      0.023046     -0.034315
     -5.85286     -1.32768      7.24045         0.002797      0.008702      0.001775
     -1.75114      5.95343      7.17103        -0.019288     -0.029376      0.040658
     -0.58712     -5.67721      8.27053         0.032027      0.071972     -0.185697
      3.69730      0.89796      6.61783         0.025669      0.017293      0.085019
      4.54342      3.39200      6.99059         0.009113      0.008507      0.001394
     -4.60358     -1.84053      8.14821        -0.003144     -0.014083      0.004026
     -1.87217     -0.25024      8.20106         0.013171     -0.008104     -0.003881
     -1.86738     -0.30634     11.36319         0.005147     -0.019255      0.011553
     -0.66470      5.03189      6.38669        -0.022898      0.019882      0.029997
     -0.60484      1.96102      6.47210         0.043506     -0.016719     -0.012980
     -0.56535      1.96732      3.34168         0.047586     -0.026753     -0.006923
      0.73168     -1.93470      8.22394         0.020479      0.025113      0.001602
      0.75665     -1.94237     11.43901         0.005738     -0.003040      0.003691
      0.88095     -4.99801      8.30431        -0.028316     -0.028483      0.018422
      2.09075      0.23501      3.40609         0.002287      0.032001      0.225524
      4.92781      1.87758      6.46545        -0.013040     -0.015759      0.010329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.65285904 eV

  ML energy  without entropy=     -319.65285904  ML energy(sigma->0) =     -319.65285904

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.25131559 E(eV): -.31965286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      157  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.48780   -15.30012   -13.93166    -0.11127    -1.37946    -0.41332
  in kB     -30.84131   -30.46756   -27.74251    -0.22157    -2.74697    -0.82306
  external pressure =      -29.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.68 kB
  Total+kin.   -30.841     -30.467     -27.743      -0.221      -2.747      -0.823
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.22749      6.49698         0.008823     -0.004064     -0.207766
      0.33531     -4.07179      4.78436         0.129967      1.091127      0.109560
      1.13012     -2.55755      4.79822        -1.068752     -2.349906     -0.053367
      0.26365     -1.98147      5.15126         0.049487     -0.023237     -0.033897
      1.42170     -2.46180      3.74502        -0.048922     -0.083323      0.052008
      1.92828     -2.70136      5.53404        -0.108634     -0.083389     -0.034343
     -5.02561     -1.76345      9.71723         0.006761      0.019097      0.001781
     -4.20438     -3.37797      7.78847        -0.002506      0.007330     -0.007143
     -3.33849     -0.86330      7.87314        -0.011936      0.027097      0.013201
     -1.75667      0.13324      9.79163         0.000284      0.014444     -0.000015
     -1.74365      1.34578      2.42608         0.004053      0.010725      0.002415
     -1.71949      1.12413      7.34752        -0.029564      0.028665      0.027063
     -1.04305      1.89670      4.89503        -0.008385     -0.000911     -0.001023
     -0.78894      3.52065      6.96768        -0.027849     -0.007061      0.004570
     -0.73979     -1.33956      7.78435        -0.006935     -0.018000     -0.014047
     -0.52603     -1.04425     11.90052         0.006763      0.003163      0.001247
     -4.42047      1.97378      9.65536         0.813617      0.688327      0.003576
      0.72622     -3.49350      7.68760         0.009536     -0.001129     -0.056994
      0.84619      5.57028      6.65803         0.005301     -0.004143     -0.008774
      0.77304      1.10407      3.06778        -0.001099      0.034795     -0.101512
      0.87992     -1.86748      9.83241        -0.006751     -0.002257     -0.000417
      0.87883      1.42886      6.69864        -0.010370      0.028963      0.083993
      1.47906     -4.91935      9.80383         0.011501      0.012347     -0.004607
      1.92756     -1.14979      7.53084        -0.004595     -0.029935     -0.027292
      1.96139     -0.46997      4.85454         0.162227      0.595900      0.061048
     -2.08996      1.05809     12.22280         0.006785      0.023159     -0.034438
     -5.85286     -1.32767      7.24045         0.002807      0.008731      0.001780
     -1.75115      5.95342      7.17104        -0.019373     -0.029550      0.040971
     -0.58711     -5.67719      8.27047         0.032084      0.072194     -0.186365
      3.69731      0.89797      6.61785         0.025767      0.017352      0.085355
      4.54342      3.39200      6.99059         0.009150      0.008533      0.001402
     -4.60358     -1.84053      8.14821        -0.003163     -0.014123      0.004061
     -1.87216     -0.25025      8.20106         0.013197     -0.008080     -0.003871
     -1.86737     -0.30634     11.36319         0.005145     -0.019278      0.011571
     -0.66470      5.03189      6.38669        -0.023005      0.019968      0.030119
     -0.60483      1.96101      6.47210         0.043636     -0.016750     -0.012998
     -0.56534      1.96731      3.34168         0.047757     -0.026853     -0.006957
      0.73168     -1.93470      8.22394         0.020553      0.025195      0.001588
      0.75665     -1.94237     11.43901         0.005760     -0.003051      0.003707
      0.88095     -4.99802      8.30432        -0.028401     -0.028595      0.018484
      2.09075      0.23502      3.40613         0.002332      0.032331      0.225920
      4.92781      1.87758      6.46545        -0.013054     -0.015809      0.010404
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.65687810 eV

  ML energy  without entropy=     -319.65687810  ML energy(sigma->0) =     -319.65687810

      MLFF:  cpu time      0.0109: real time      0.0116
     LOOP+:  cpu time      0.0109: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.25264459 E(eV): -.31965688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      158  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.49295   -15.30617   -13.93358    -0.11642    -1.38071    -0.41345
  in kB     -30.85156   -30.47961   -27.74633    -0.23183    -2.74945    -0.82332
  external pressure =      -29.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.69 kB
  Total+kin.   -30.851     -30.479     -27.746      -0.232      -2.749      -0.823
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12493      0.22749      6.49694         0.008952     -0.003787     -0.208099
      0.33537     -4.07132      4.78441         0.130283      1.096093      0.109777
      1.12965     -2.55857      4.79820        -1.072888     -2.358663     -0.053534
      0.26374     -1.98151      5.15120         0.049994     -0.023673     -0.034176
      1.42161     -2.46194      3.74511        -0.049293     -0.083990      0.052528
      1.92809     -2.70150      5.53399        -0.109395     -0.083931     -0.034689
     -5.02561     -1.76344      9.71723         0.006784      0.019183      0.001809
     -4.20438     -3.37796      7.78847        -0.002513      0.007351     -0.007173
     -3.33849     -0.86329      7.87314        -0.011966      0.027126      0.013211
     -1.75667      0.13324      9.79163         0.000353      0.014450     -0.000011
     -1.74365      1.34578      2.42608         0.004079      0.010759      0.002426
     -1.71950      1.12414      7.34753        -0.029647      0.028784      0.027152
     -1.04305      1.89670      4.89503        -0.008399     -0.000944     -0.001031
     -0.78895      3.52064      6.96769        -0.027983     -0.007079      0.004592
     -0.73979     -1.33956      7.78435        -0.006959     -0.018088     -0.014133
     -0.52603     -1.04425     11.90052         0.006790      0.003173      0.001256
     -4.42020      1.97401      9.65536         0.817538      0.691720      0.003712
      0.72622     -3.49350      7.68758         0.009590     -0.001134     -0.057275
      0.84619      5.57028      6.65803         0.005308     -0.004172     -0.008791
      0.77304      1.10408      3.06775        -0.001066      0.034889     -0.101859
      0.87992     -1.86748      9.83241        -0.006785     -0.002267     -0.000430
      0.87883      1.42886      6.69867        -0.010403      0.029049      0.084307
      1.47906     -4.91935      9.80383         0.011527      0.012388     -0.004615
      1.92756     -1.14980      7.53083        -0.004642     -0.030094     -0.027544
      1.96144     -0.46977      4.85456         0.162367      0.597037      0.061337
     -2.08996      1.05809     12.22279         0.006830      0.023271     -0.034560
     -5.85286     -1.32767      7.24045         0.002817      0.008758      0.001784
     -1.75115      5.95341      7.17105        -0.019457     -0.029724      0.041285
     -0.58710     -5.67717      8.27041         0.032139      0.072414     -0.187027
      3.69732      0.89797      6.61788         0.025863      0.017410      0.085689
      4.54343      3.39201      6.99060         0.009187      0.008559      0.001409
     -4.60358     -1.84053      8.14821        -0.003183     -0.014163      0.004097
     -1.87216     -0.25025      8.20106         0.013222     -0.008054     -0.003861
     -1.86737     -0.30635     11.36319         0.005142     -0.019299      0.011589
     -0.66471      5.03189      6.38670        -0.023111      0.020055      0.030240
     -0.60482      1.96101      6.47210         0.043763     -0.016779     -0.013015
     -0.56534      1.96731      3.34168         0.047926     -0.026951     -0.006991
      0.73169     -1.93469      8.22394         0.020626      0.025277      0.001573
      0.75665     -1.94237     11.43901         0.005782     -0.003062      0.003723
      0.88094     -4.99802      8.30432        -0.028485     -0.028706      0.018544
      2.09075      0.23502      3.40617         0.002377      0.032663      0.226305
      4.92780      1.87758      6.46545        -0.013065     -0.015850      0.010468
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.66090778 eV

  ML energy  without entropy=     -319.66090778  ML energy(sigma->0) =     -319.66090778

      MLFF:  cpu time      0.0103: real time      0.0129
     LOOP+:  cpu time      0.0103: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.25397207 E(eV): -.31966091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      159  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.49806   -15.31216   -13.93548    -0.12151    -1.38195    -0.41358
  in kB     -30.86173   -30.49153   -27.75013    -0.24197    -2.75192    -0.82358
  external pressure =      -29.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.70 kB
  Total+kin.   -30.862     -30.491     -27.750      -0.242      -2.752      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12493      0.22749      6.49690         0.009082     -0.003507     -0.208423
      0.33542     -4.07085      4.78446         0.130586      1.101011      0.109989
      1.12919     -2.55959      4.79818        -1.076974     -2.367311     -0.053698
      0.26382     -1.98155      5.15114         0.050499     -0.024112     -0.034456
      1.42153     -2.46209      3.74520        -0.049663     -0.084659      0.053047
      1.92790     -2.70165      5.53393        -0.110155     -0.084474     -0.035032
     -5.02561     -1.76344      9.71723         0.006806      0.019269      0.001837
     -4.20438     -3.37796      7.78846        -0.002520      0.007371     -0.007204
     -3.33850     -0.86328      7.87315        -0.011996      0.027152      0.013219
     -1.75667      0.13325      9.79163         0.000423      0.014455     -0.000007
     -1.74365      1.34578      2.42608         0.004105      0.010792      0.002438
     -1.71951      1.12415      7.34753        -0.029730      0.028903      0.027241
     -1.04305      1.89670      4.89503        -0.008412     -0.000978     -0.001039
     -0.78896      3.52064      6.96769        -0.028116     -0.007095      0.004613
     -0.73979     -1.33957      7.78434        -0.006983     -0.018175     -0.014218
     -0.52603     -1.04425     11.90052         0.006817      0.003182      0.001264
     -4.41994      1.97423      9.65536         0.821434      0.695090      0.003849
      0.72623     -3.49350      7.68756         0.009645     -0.001140     -0.057555
      0.84619      5.57028      6.65803         0.005315     -0.004200     -0.008808
      0.77304      1.10409      3.06771        -0.001034      0.034981     -0.102204
      0.87991     -1.86748      9.83241        -0.006819     -0.002278     -0.000442
      0.87883      1.42887      6.69870        -0.010435      0.029134      0.084618
      1.47906     -4.91934      9.80383         0.011552      0.012430     -0.004623
      1.92756     -1.14981      7.53082        -0.004688     -0.030252     -0.027797
      1.96150     -0.46958      4.85458         0.162497      0.598143      0.061623
     -2.08995      1.05810     12.22278         0.006876      0.023383     -0.034681
     -5.85286     -1.32767      7.24045         0.002827      0.008786      0.001788
     -1.75116      5.95340      7.17107        -0.019542     -0.029897      0.041599
     -0.58709     -5.67714      8.27035         0.032193      0.072630     -0.187683
      3.69733      0.89798      6.61791         0.025959      0.017468      0.086021
      4.54343      3.39201      6.99060         0.009224      0.008585      0.001416
     -4.60358     -1.84053      8.14821        -0.003202     -0.014201      0.004132
     -1.87216     -0.25025      8.20106         0.013246     -0.008027     -0.003849
     -1.86737     -0.30635     11.36320         0.005138     -0.019318      0.011606
     -0.66471      5.03190      6.38671        -0.023218      0.020141      0.030361
     -0.60481      1.96101      6.47209         0.043889     -0.016808     -0.013030
     -0.56533      1.96730      3.34168         0.048094     -0.027048     -0.007025
      0.73169     -1.93469      8.22394         0.020698      0.025358      0.001558
      0.75665     -1.94237     11.43901         0.005804     -0.003073      0.003739
      0.88094     -4.99803      8.30432        -0.028567     -0.028815      0.018603
      2.09075      0.23503      3.40621         0.002423      0.032995      0.226680
      4.92780      1.87757      6.46546        -0.013075     -0.015891      0.010532
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.66494794 eV

  ML energy  without entropy=     -319.66494794  ML energy(sigma->0) =     -319.66494794

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.25529805 E(eV): -.31966495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      160  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.50311   -15.31807   -13.93737    -0.12654    -1.38318    -0.41370
  in kB     -30.87180   -30.50331   -27.75389    -0.25197    -2.75438    -0.82382
  external pressure =      -29.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.71 kB
  Total+kin.   -30.872     -30.503     -27.754      -0.252      -2.754      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12493      0.22749      6.49686         0.009212     -0.003226     -0.208738
      0.33548     -4.07038      4.78451         0.130876      1.105882      0.110194
      1.12873     -2.56060      4.79816        -1.081010     -2.375852     -0.053860
      0.26391     -1.98159      5.15109         0.051004     -0.024554     -0.034736
      1.42144     -2.46223      3.74529        -0.050034     -0.085329      0.053565
      1.92771     -2.70179      5.53387        -0.110914     -0.085018     -0.035375
     -5.02560     -1.76343      9.71723         0.006828      0.019353      0.001865
     -4.20438     -3.37796      7.78846        -0.002528      0.007390     -0.007234
     -3.33850     -0.86327      7.87315        -0.012026      0.027178      0.013227
     -1.75667      0.13325      9.79163         0.000493      0.014460     -0.000003
     -1.74365      1.34579      2.42608         0.004131      0.010825      0.002449
     -1.71952      1.12416      7.34754        -0.029811      0.029020      0.027329
     -1.04305      1.89670      4.89503        -0.008424     -0.001012     -0.001047
     -0.78897      3.52064      6.96769        -0.028249     -0.007112      0.004635
     -0.73979     -1.33957      7.78434        -0.007007     -0.018262     -0.014302
     -0.52602     -1.04424     11.90052         0.006843      0.003191      0.001272
     -4.41968      1.97446      9.65536         0.825303      0.698436      0.003987
      0.72623     -3.49350      7.68754         0.009700     -0.001145     -0.057833
      0.84619      5.57028      6.65803         0.005321     -0.004229     -0.008824
      0.77304      1.10411      3.06768        -0.001001      0.035072     -0.102546
      0.87991     -1.86748      9.83241        -0.006852     -0.002289     -0.000455
      0.87882      1.42888      6.69872        -0.010466      0.029217      0.084927
      1.47907     -4.91934      9.80383         0.011577      0.012471     -0.004630
      1.92756     -1.14982      7.53082        -0.004735     -0.030409     -0.028050
      1.96155     -0.46939      4.85460         0.162616      0.599218      0.061908
     -2.08995      1.05811     12.22277         0.006921      0.023495     -0.034800
     -5.85286     -1.32767      7.24045         0.002836      0.008813      0.001792
     -1.75117      5.95339      7.17108        -0.019626     -0.030071      0.041914
     -0.58708     -5.67712      8.27029         0.032244      0.072844     -0.188334
      3.69733      0.89798      6.61794         0.026054      0.017524      0.086352
      4.54343      3.39201      6.99060         0.009260      0.008610      0.001423
     -4.60358     -1.84054      8.14821        -0.003222     -0.014239      0.004168
     -1.87216     -0.25025      8.20106         0.013269     -0.007998     -0.003838
     -1.86737     -0.30635     11.36320         0.005134     -0.019336      0.011622
     -0.66471      5.03190      6.38671        -0.023324      0.020228      0.030482
     -0.60480      1.96100      6.47209         0.044013     -0.016836     -0.013045
     -0.56532      1.96730      3.34168         0.048260     -0.027144     -0.007060
      0.73169     -1.93468      8.22394         0.020770      0.025438      0.001543
      0.75665     -1.94237     11.43901         0.005826     -0.003083      0.003756
      0.88093     -4.99803      8.30433        -0.028649     -0.028924      0.018660
      2.09075      0.23504      3.40625         0.002469      0.033329      0.227045
      4.92780      1.87757      6.46546        -0.013085     -0.015931      0.010596
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.66899841 eV

  ML energy  without entropy=     -319.66899841  ML energy(sigma->0) =     -319.66899841

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.25662255 E(eV): -.31966900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      161  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.50812   -15.32390   -13.93924    -0.13149    -1.38441    -0.41382
  in kB     -30.88177   -30.51493   -27.75761    -0.26185    -2.75681    -0.82405
  external pressure =      -29.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.72 kB
  Total+kin.   -30.882     -30.514     -27.758      -0.262      -2.757      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12493      0.22749      6.49682         0.009342     -0.002941     -0.209044
      0.33554     -4.06990      4.78455         0.131152      1.110705      0.110393
      1.12827     -2.56161      4.79813        -1.084994     -2.384284     -0.054019
      0.26400     -1.98164      5.15103         0.051507     -0.024999     -0.035015
      1.42136     -2.46238      3.74538        -0.050403     -0.086001      0.054081
      1.92752     -2.70194      5.53381        -0.111671     -0.085564     -0.035716
     -5.02560     -1.76343      9.71723         0.006850      0.019437      0.001893
     -4.20438     -3.37796      7.78846        -0.002535      0.007410     -0.007264
     -3.33850     -0.86327      7.87315        -0.012055      0.027201      0.013233
     -1.75667      0.13325      9.79163         0.000563      0.014464      0.000001
     -1.74364      1.34579      2.42608         0.004157      0.010858      0.002460
     -1.71953      1.12416      7.34755        -0.029890      0.029137      0.027415
     -1.04306      1.89670      4.89503        -0.008436     -0.001047     -0.001055
     -0.78897      3.52064      6.96769        -0.028382     -0.007127      0.004656
     -0.73980     -1.33958      7.78433        -0.007031     -0.018348     -0.014387
     -0.52602     -1.04424     11.90052         0.006870      0.003200      0.001280
     -4.41941      1.97468      9.65536         0.829147      0.701758      0.004126
      0.72623     -3.49350      7.68752         0.009755     -0.001149     -0.058111
      0.84620      5.57028      6.65802         0.005327     -0.004258     -0.008840
      0.77304      1.10412      3.06765        -0.000967      0.035162     -0.102886
      0.87991     -1.86748      9.83241        -0.006886     -0.002299     -0.000468
      0.87882      1.42889      6.69875        -0.010497      0.029300      0.085235
      1.47907     -4.91933      9.80382         0.011601      0.012511     -0.004638
      1.92756     -1.14983      7.53081        -0.004782     -0.030565     -0.028304
      1.96160     -0.46920      4.85462         0.162725      0.600263      0.062191
     -2.08995      1.05812     12.22276         0.006967      0.023607     -0.034919
     -5.85286     -1.32766      7.24045         0.002846      0.008840      0.001796
     -1.75117      5.95338      7.17109        -0.019709     -0.030243      0.042230
     -0.58707     -5.67710      8.27023         0.032294      0.073055     -0.188978
      3.69734      0.89799      6.61796         0.026148      0.017581      0.086680
      4.54343      3.39201      6.99060         0.009297      0.008636      0.001430
     -4.60358     -1.84054      8.14821        -0.003242     -0.014277      0.004204
     -1.87215     -0.25025      8.20106         0.013292     -0.007969     -0.003826
     -1.86737     -0.30636     11.36320         0.005129     -0.019352      0.011638
     -0.66472      5.03190      6.38672        -0.023430      0.020314      0.030601
     -0.60480      1.96100      6.47209         0.044135     -0.016863     -0.013058
     -0.56531      1.96729      3.34167         0.048425     -0.027238     -0.007094
      0.73170     -1.93468      8.22394         0.020841      0.025517      0.001528
      0.75665     -1.94237     11.43901         0.005847     -0.003094      0.003772
      0.88093     -4.99804      8.30433        -0.028730     -0.029031      0.018715
      2.09075      0.23504      3.40630         0.002516      0.033664      0.227399
      4.92780      1.87757      6.46546        -0.013093     -0.015970      0.010659
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.67305904 eV

  ML energy  without entropy=     -319.67305904  ML energy(sigma->0) =     -319.67305904

      MLFF:  cpu time      0.0098: real time      0.0192
     LOOP+:  cpu time      0.0098: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.25794559 E(eV): -.31967306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      162  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.51309   -15.32966   -13.94109    -0.13638    -1.38562    -0.41393
  in kB     -30.89165   -30.52639   -27.76130    -0.27158    -2.75923    -0.82427
  external pressure =      -29.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.73 kB
  Total+kin.   -30.892     -30.526     -27.761      -0.271      -2.759      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12493      0.22749      6.49678         0.009473     -0.002655     -0.209342
      0.33559     -4.06943      4.78460         0.131415      1.115479      0.110587
      1.12781     -2.56263      4.79811        -1.088927     -2.392606     -0.054175
      0.26408     -1.98168      5.15097         0.052010     -0.025448     -0.035293
      1.42127     -2.46252      3.74548        -0.050773     -0.086674      0.054597
      1.92734     -2.70208      5.53374        -0.112426     -0.086110     -0.036056
     -5.02560     -1.76342      9.71723         0.006871      0.019520      0.001922
     -4.20438     -3.37795      7.78846        -0.002542      0.007429     -0.007293
     -3.33851     -0.86326      7.87316        -0.012084      0.027223      0.013239
     -1.75667      0.13326      9.79163         0.000634      0.014467      0.000006
     -1.74364      1.34579      2.42608         0.004183      0.010891      0.002471
     -1.71954      1.12417      7.34756        -0.029969      0.029254      0.027501
     -1.04306      1.89670      4.89503        -0.008448     -0.001082     -0.001063
     -0.78898      3.52063      6.96769        -0.028514     -0.007143      0.004677
     -0.73980     -1.33959      7.78433        -0.007055     -0.018434     -0.014471
     -0.52602     -1.04424     11.90052         0.006896      0.003209      0.001288
     -4.41915      1.97490      9.65537         0.832965      0.705055      0.004266
      0.72624     -3.49350      7.68751         0.009810     -0.001153     -0.058387
      0.84620      5.57028      6.65802         0.005334     -0.004287     -0.008855
      0.77304      1.10413      3.06761        -0.000933      0.035250     -0.103223
      0.87991     -1.86748      9.83241        -0.006919     -0.002310     -0.000481
      0.87882      1.42890      6.69878        -0.010528      0.029382      0.085541
      1.47908     -4.91933      9.80382         0.011625      0.012551     -0.004645
      1.92755     -1.14984      7.53080        -0.004829     -0.030721     -0.028559
      1.96165     -0.46901      4.85464         0.162824      0.601277      0.062472
     -2.08995      1.05812     12.22275         0.007012      0.023718     -0.035036
     -5.85286     -1.32766      7.24045         0.002855      0.008867      0.001800
     -1.75118      5.95337      7.17111        -0.019792     -0.030416      0.042547
     -0.58706     -5.67707      8.27017         0.032342      0.073264     -0.189617
      3.69735      0.89800      6.61799         0.026241      0.017636      0.087007
      4.54344      3.39202      6.99060         0.009333      0.008661      0.001438
     -4.60358     -1.84054      8.14821        -0.003262     -0.014316      0.004239
     -1.87215     -0.25025      8.20106         0.013313     -0.007938     -0.003813
     -1.86737     -0.30636     11.36320         0.005124     -0.019366      0.011652
     -0.66472      5.03191      6.38672        -0.023536      0.020401      0.030721
     -0.60479      1.96100      6.47209         0.044255     -0.016889     -0.013071
     -0.56530      1.96729      3.34167         0.048588     -0.027332     -0.007128
      0.73170     -1.93467      8.22394         0.020911      0.025595      0.001512
      0.75665     -1.94237     11.43901         0.005868     -0.003104      0.003788
      0.88092     -4.99804      8.30434        -0.028809     -0.029136      0.018769
      2.09075      0.23505      3.40634         0.002562      0.034001      0.227744
      4.92780      1.87757      6.46546        -0.013101     -0.016009      0.010723
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.67712968 eV

  ML energy  without entropy=     -319.67712968  ML energy(sigma->0) =     -319.67712968

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.25926718 E(eV): -.31967713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      163  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.51800   -15.33533   -13.94293    -0.14120    -1.38683    -0.41403
  in kB     -30.90143   -30.53769   -27.76495    -0.28118    -2.76163    -0.82448
  external pressure =      -29.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.73 kB
  Total+kin.   -30.901     -30.537     -27.765      -0.281      -2.762      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12493      0.22749      6.49674         0.009604     -0.002366     -0.209630
      0.33565     -4.06896      4.78465         0.131664      1.120204      0.110776
      1.12735     -2.56364      4.79809        -1.092809     -2.400818     -0.054328
      0.26417     -1.98172      5.15091         0.052512     -0.025900     -0.035572
      1.42119     -2.46267      3.74557        -0.051141     -0.087349      0.055112
      1.92715     -2.70223      5.53368        -0.113180     -0.086657     -0.036394
     -5.02560     -1.76341      9.71723         0.006892      0.019603      0.001951
     -4.20439     -3.37795      7.78846        -0.002549      0.007448     -0.007323
     -3.33851     -0.86325      7.87316        -0.012112      0.027243      0.013244
     -1.75667      0.13326      9.79163         0.000706      0.014470      0.000010
     -1.74364      1.34580      2.42608         0.004209      0.010923      0.002483
     -1.71955      1.12418      7.34757        -0.030046      0.029369      0.027586
     -1.04306      1.89670      4.89503        -0.008458     -0.001118     -0.001071
     -0.78899      3.52063      6.96769        -0.028646     -0.007157      0.004698
     -0.73980     -1.33959      7.78432        -0.007078     -0.018519     -0.014555
     -0.52602     -1.04424     11.90052         0.006922      0.003218      0.001296
     -4.41888      1.97513      9.65537         0.836756      0.708328      0.004407
      0.72624     -3.49350      7.68749         0.009865     -0.001157     -0.058662
      0.84620      5.57027      6.65802         0.005339     -0.004317     -0.008870
      0.77304      1.10414      3.06758        -0.000899      0.035337     -0.103557
      0.87991     -1.86748      9.83241        -0.006953     -0.002321     -0.000494
      0.87881      1.42891      6.69881        -0.010558      0.029463      0.085845
      1.47908     -4.91933      9.80382         0.011648      0.012591     -0.004652
      1.92755     -1.14985      7.53079        -0.004876     -0.030877     -0.028815
      1.96170     -0.46881      4.85466         0.162913      0.602261      0.062751
     -2.08995      1.05813     12.22273         0.007058      0.023829     -0.035152
     -5.85286     -1.32766      7.24045         0.002865      0.008893      0.001804
     -1.75119      5.95336      7.17112        -0.019875     -0.030589      0.042865
     -0.58705     -5.67705      8.27011         0.032388      0.073470     -0.190251
      3.69736      0.89800      6.61802         0.026333      0.017691      0.087331
      4.54344      3.39202      6.99060         0.009369      0.008685      0.001445
     -4.60358     -1.84054      8.14821        -0.003282     -0.014355      0.004275
     -1.87215     -0.25025      8.20106         0.013334     -0.007905     -0.003800
     -1.86737     -0.30636     11.36320         0.005117     -0.019379      0.011666
     -0.66473      5.03191      6.38673        -0.023641      0.020488      0.030839
     -0.60478      1.96100      6.47209         0.044374     -0.016914     -0.013082
     -0.56529      1.96728      3.34167         0.048751     -0.027425     -0.007162
      0.73171     -1.93467      8.22394         0.020981      0.025673      0.001496
      0.75666     -1.94237     11.43901         0.005890     -0.003114      0.003804
      0.88092     -4.99805      8.30434        -0.028888     -0.029241      0.018821
      2.09075      0.23505      3.40638         0.002609      0.034338      0.228078
      4.92779      1.87756      6.46546        -0.013109     -0.016047      0.010787
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.68121016 eV

  ML energy  without entropy=     -319.68121016  ML energy(sigma->0) =     -319.68121016

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.26058736 E(eV): -.31968121E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      164  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.52286   -15.34093   -13.94475    -0.14596    -1.38802    -0.41413
  in kB     -30.91112   -30.54883   -27.76857    -0.29065    -2.76401    -0.82467
  external pressure =      -29.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.74 kB
  Total+kin.   -30.911     -30.548     -27.769      -0.290      -2.764      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12494      0.22749      6.49670         0.009736     -0.002075     -0.209909
      0.33570     -4.06849      4.78469         0.131899      1.124879      0.110959
      1.12689     -2.56465      4.79806        -1.096638     -2.408918     -0.054478
      0.26426     -1.98176      5.15085         0.053013     -0.026355     -0.035850
      1.42110     -2.46282      3.74566        -0.051510     -0.088025      0.055625
      1.92696     -2.70237      5.53362        -0.113931     -0.087205     -0.036731
     -5.02560     -1.76341      9.71723         0.006913      0.019685      0.001980
     -4.20439     -3.37795      7.78845        -0.002556      0.007467     -0.007352
     -3.33851     -0.86324      7.87317        -0.012139      0.027261      0.013249
     -1.75667      0.13327      9.79163         0.000778      0.014472      0.000014
     -1.74364      1.34580      2.42608         0.004235      0.010955      0.002494
     -1.71956      1.12419      7.34758        -0.030123      0.029484      0.027670
     -1.04306      1.89670      4.89503        -0.008469     -0.001153     -0.001079
     -0.78900      3.52063      6.96769        -0.028778     -0.007171      0.004719
     -0.73980     -1.33960      7.78432        -0.007102     -0.018604     -0.014639
     -0.52602     -1.04424     11.90052         0.006948      0.003226      0.001304
     -4.41862      1.97535      9.65537         0.840520      0.711577      0.004548
      0.72624     -3.49350      7.68747         0.009921     -0.001160     -0.058936
      0.84620      5.57027      6.65801         0.005345     -0.004348     -0.008884
      0.77304      1.10415      3.06755        -0.000865      0.035423     -0.103888
      0.87990     -1.86748      9.83241        -0.006986     -0.002331     -0.000507
      0.87881      1.42892      6.69883        -0.010587      0.029543      0.086147
      1.47908     -4.91932      9.80382         0.011670      0.012630     -0.004658
      1.92755     -1.14986      7.53078        -0.004923     -0.031032     -0.029071
      1.96176     -0.46862      4.85468         0.162991      0.603214      0.063029
     -2.08994      1.05814     12.22272         0.007105      0.023939     -0.035267
     -5.85286     -1.32765      7.24045         0.002874      0.008919      0.001808
     -1.75119      5.95335      7.17113        -0.019958     -0.030761      0.043183
     -0.58704     -5.67703      8.27005         0.032432      0.073672     -0.190879
      3.69737      0.89801      6.61805         0.026424      0.017745      0.087654
      4.54344      3.39202      6.99060         0.009405      0.008710      0.001452
     -4.60358     -1.84055      8.14821        -0.003303     -0.014395      0.004310
     -1.87215     -0.25026      8.20106         0.013354     -0.007872     -0.003786
     -1.86737     -0.30637     11.36321         0.005110     -0.019390      0.011678
     -0.66473      5.03192      6.38673        -0.023747      0.020575      0.030958
     -0.60477      1.96099      6.47208         0.044490     -0.016939     -0.013092
     -0.56528      1.96728      3.34167         0.048911     -0.027517     -0.007197
      0.73171     -1.93466      8.22394         0.021050      0.025749      0.001480
      0.75666     -1.94237     11.43901         0.005911     -0.003124      0.003819
      0.88091     -4.99805      8.30434        -0.028965     -0.029344      0.018871
      2.09076      0.23506      3.40642         0.002657      0.034677      0.228402
      4.92779      1.87756      6.46546        -0.013115     -0.016084      0.010851
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.68530035 eV

  ML energy  without entropy=     -319.68530035  ML energy(sigma->0) =     -319.68530035

      MLFF:  cpu time      0.0098: real time      0.0183
     LOOP+:  cpu time      0.0098: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.26190614 E(eV): -.31968530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      165  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.52768   -15.34644   -13.94655    -0.15064    -1.38921    -0.41422
  in kB     -30.92070   -30.55980   -27.77216    -0.29997    -2.76637    -0.82486
  external pressure =      -29.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.75 kB
  Total+kin.   -30.921     -30.559     -27.772      -0.300      -2.766      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12494      0.22749      6.49666         0.009868     -0.001781     -0.210179
      0.33576     -4.06802      4.78474         0.132120      1.129504      0.111136
      1.12643     -2.56565      4.79804        -1.100414     -2.416906     -0.054626
      0.26435     -1.98181      5.15079         0.053512     -0.026813     -0.036127
      1.42101     -2.46296      3.74575        -0.051878     -0.088703      0.056136
      1.92676     -2.70252      5.53356        -0.114682     -0.087755     -0.037066
     -5.02559     -1.76340      9.71723         0.006933      0.019766      0.002010
     -4.20439     -3.37795      7.78845        -0.002563      0.007485     -0.007381
     -3.33852     -0.86323      7.87317        -0.012167      0.027278      0.013252
     -1.75667      0.13327      9.79163         0.000851      0.014473      0.000018
     -1.74364      1.34580      2.42608         0.004261      0.010987      0.002505
     -1.71957      1.12420      7.34759        -0.030198      0.029599      0.027753
     -1.04307      1.89670      4.89503        -0.008478     -0.001190     -0.001087
     -0.78901      3.52063      6.96770        -0.028908     -0.007185      0.004740
     -0.73980     -1.33960      7.78431        -0.007125     -0.018688     -0.014722
     -0.52601     -1.04424     11.90052         0.006973      0.003235      0.001312
     -4.41836      1.97557      9.65537         0.844257      0.714800      0.004691
      0.72625     -3.49350      7.68745         0.009977     -0.001162     -0.059209
      0.84620      5.57027      6.65801         0.005351     -0.004378     -0.008898
      0.77304      1.10416      3.06752        -0.000830      0.035507     -0.104217
      0.87990     -1.86748      9.83241        -0.007019     -0.002342     -0.000520
      0.87881      1.42893      6.69886        -0.010617      0.029622      0.086447
      1.47909     -4.91932      9.80382         0.011692      0.012669     -0.004665
      1.92755     -1.14987      7.53077        -0.004970     -0.031186     -0.029328
      1.96181     -0.46844      4.85470         0.163059      0.604137      0.063304
     -2.08994      1.05815     12.22271         0.007151      0.024049     -0.035381
     -5.85285     -1.32765      7.24045         0.002883      0.008944      0.001811
     -1.75120      5.95334      7.17115        -0.020040     -0.030933      0.043503
     -0.58703     -5.67700      8.26999         0.032475      0.073872     -0.191501
      3.69738      0.89801      6.61807         0.026515      0.017799      0.087975
      4.54345      3.39203      6.99060         0.009440      0.008734      0.001459
     -4.60358     -1.84055      8.14822        -0.003324     -0.014435      0.004345
     -1.87214     -0.25026      8.20106         0.013373     -0.007837     -0.003772
     -1.86737     -0.30637     11.36321         0.005103     -0.019399      0.011690
     -0.66474      5.03192      6.38674        -0.023852      0.020662      0.031075
     -0.60476      1.96099      6.47208         0.044605     -0.016962     -0.013101
     -0.56527      1.96727      3.34167         0.049071     -0.027607     -0.007231
      0.73171     -1.93466      8.22394         0.021119      0.025824      0.001463
      0.75666     -1.94237     11.43901         0.005931     -0.003133      0.003835
      0.88091     -4.99806      8.30435        -0.029042     -0.029446      0.018920
      2.09076      0.23507      3.40646         0.002705      0.035016      0.228716
      4.92779      1.87756      6.46547        -0.013121     -0.016121      0.010915
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.68940006 eV

  ML energy  without entropy=     -319.68940006  ML energy(sigma->0) =     -319.68940006

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.26322353 E(eV): -.31968940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      166  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.53244   -15.35187   -13.94833    -0.15525    -1.39039    -0.41431
  in kB     -30.93019   -30.57061   -27.77571    -0.30915    -2.76872    -0.82503
  external pressure =      -29.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.76 kB
  Total+kin.   -30.930     -30.570     -27.776      -0.309      -2.769      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12494      0.22749      6.49662         0.010001     -0.001486     -0.210440
      0.33581     -4.06755      4.78479         0.132326      1.134077      0.111308
      1.12597     -2.56666      4.79802        -1.104137     -2.424780     -0.054771
      0.26444     -1.98185      5.15073         0.054010     -0.027275     -0.036405
      1.42093     -2.46311      3.74585        -0.052245     -0.089382      0.056647
      1.92657     -2.70267      5.53350        -0.115430     -0.088305     -0.037399
     -5.02559     -1.76339      9.71723         0.006953      0.019846      0.002039
     -4.20439     -3.37794      7.78845        -0.002570      0.007504     -0.007410
     -3.33852     -0.86322      7.87318        -0.012193      0.027293      0.013255
     -1.75667      0.13328      9.79163         0.000924      0.014473      0.000022
     -1.74364      1.34581      2.42608         0.004287      0.011018      0.002516
     -1.71958      1.12421      7.34760        -0.030271      0.029712      0.027835
     -1.04307      1.89670      4.89502        -0.008487     -0.001227     -0.001095
     -0.78902      3.52063      6.96770        -0.029039     -0.007198      0.004760
     -0.73981     -1.33961      7.78431        -0.007148     -0.018772     -0.014806
     -0.52601     -1.04424     11.90052         0.006999      0.003244      0.001320
     -4.41809      1.97580      9.65537         0.847966      0.717997      0.004834
      0.72625     -3.49350      7.68743         0.010033     -0.001164     -0.059480
      0.84620      5.57027      6.65801         0.005356     -0.004409     -0.008911
      0.77304      1.10417      3.06748        -0.000795      0.035590     -0.104544
      0.87990     -1.86748      9.83241        -0.007052     -0.002352     -0.000533
      0.87880      1.42894      6.69889        -0.010645      0.029700      0.086746
      1.47909     -4.91931      9.80382         0.011714      0.012708     -0.004671
      1.92755     -1.14988      7.53076        -0.005018     -0.031340     -0.029586
      1.96186     -0.46825      4.85472         0.163117      0.605030      0.063577
     -2.08994      1.05815     12.22270         0.007198      0.024159     -0.035494
     -5.85285     -1.32765      7.24045         0.002892      0.008969      0.001814
     -1.75120      5.95333      7.17116        -0.020122     -0.031105      0.043823
     -0.58702     -5.67698      8.26993         0.032515      0.074070     -0.192117
      3.69738      0.89802      6.61810         0.026604      0.017852      0.088295
      4.54345      3.39203      6.99060         0.009476      0.008757      0.001466
     -4.60358     -1.84055      8.14822        -0.003345     -0.014476      0.004379
     -1.87214     -0.25026      8.20106         0.013391     -0.007800     -0.003758
     -1.86737     -0.30637     11.36321         0.005094     -0.019407      0.011701
     -0.66474      5.03192      6.38674        -0.023957      0.020749      0.031193
     -0.60476      1.96099      6.47208         0.044718     -0.016984     -0.013109
     -0.56527      1.96727      3.34167         0.049229     -0.027697     -0.007265
      0.73172     -1.93465      8.22394         0.021187      0.025898      0.001447
      0.75666     -1.94237     11.43901         0.005952     -0.003143      0.003851
      0.88090     -4.99807      8.30435        -0.029117     -0.029546      0.018967
      2.09076      0.23507      3.40650         0.002753      0.035357      0.229021
      4.92779      1.87755      6.46547        -0.013126     -0.016157      0.010979
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.69350915 eV

  ML energy  without entropy=     -319.69350915  ML energy(sigma->0) =     -319.69350915

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.26453956 E(eV): -.31969351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      167  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.53715   -15.35721   -13.95010    -0.15979    -1.39155    -0.41439
  in kB     -30.93957   -30.58124   -27.77922    -0.31819    -2.77104    -0.82519
  external pressure =      -29.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.77 kB
  Total+kin.   -30.939     -30.581     -27.779      -0.318      -2.771      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12494      0.22749      6.49658         0.010134     -0.001188     -0.210692
      0.33587     -4.06708      4.78483         0.132518      1.138599      0.111474
      1.12551     -2.56766      4.79800        -1.107807     -2.432541     -0.054913
      0.26453     -1.98190      5.15067         0.054508     -0.027739     -0.036681
      1.42084     -2.46326      3.74594        -0.052612     -0.090062      0.057155
      1.92638     -2.70281      5.53344        -0.116176     -0.088856     -0.037731
     -5.02559     -1.76339      9.71723         0.006972      0.019926      0.002069
     -4.20439     -3.37794      7.78845        -0.002577      0.007522     -0.007439
     -3.33853     -0.86321      7.87318        -0.012219      0.027307      0.013257
     -1.75667      0.13328      9.79163         0.000997      0.014473      0.000027
     -1.74364      1.34581      2.42608         0.004313      0.011049      0.002527
     -1.71959      1.12422      7.34760        -0.030344      0.029825      0.027916
     -1.04307      1.89670      4.89502        -0.008496     -0.001264     -0.001103
     -0.78903      3.52062      6.96770        -0.029169     -0.007211      0.004781
     -0.73981     -1.33962      7.78430        -0.007171     -0.018855     -0.014889
     -0.52601     -1.04424     11.90052         0.007024      0.003252      0.001327
     -4.41783      1.97602      9.65537         0.851648      0.721169      0.004978
      0.72625     -3.49350      7.68741         0.010090     -0.001166     -0.059751
      0.84621      5.57027      6.65801         0.005361     -0.004440     -0.008924
      0.77304      1.10418      3.06745        -0.000759      0.035671     -0.104867
      0.87990     -1.86748      9.83241        -0.007084     -0.002363     -0.000547
      0.87880      1.42895      6.69891        -0.010674      0.029777      0.087042
      1.47909     -4.91931      9.80382         0.011735      0.012746     -0.004677
      1.92755     -1.14989      7.53075        -0.005065     -0.031493     -0.029844
      1.96191     -0.46806      4.85474         0.163165      0.605892      0.063849
     -2.08994      1.05816     12.22269         0.007245      0.024269     -0.035606
     -5.85285     -1.32765      7.24045         0.002901      0.008994      0.001818
     -1.75121      5.95332      7.17117        -0.020204     -0.031276      0.044144
     -0.58701     -5.67696      8.26987         0.032554      0.074264     -0.192728
      3.69739      0.89802      6.61813         0.026693      0.017905      0.088612
      4.54345      3.39203      6.99060         0.009511      0.008781      0.001473
     -4.60358     -1.84055      8.14822        -0.003366     -0.014517      0.004414
     -1.87214     -0.25026      8.20106         0.013408     -0.007763     -0.003743
     -1.86737     -0.30638     11.36321         0.005085     -0.019413      0.011711
     -0.66474      5.03193      6.38675        -0.024062      0.020836      0.031309
     -0.60475      1.96098      6.47208         0.044829     -0.017006     -0.013116
     -0.56526      1.96726      3.34167         0.049385     -0.027785     -0.007300
      0.73172     -1.93465      8.22394         0.021254      0.025972      0.001429
      0.75666     -1.94237     11.43901         0.005973     -0.003152      0.003866
      0.88090     -4.99807      8.30435        -0.029192     -0.029645      0.019013
      2.09076      0.23508      3.40654         0.002802      0.035699      0.229315
      4.92778      1.87755      6.46547        -0.013130     -0.016192      0.011043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.69762746 eV

  ML energy  without entropy=     -319.69762746  ML energy(sigma->0) =     -319.69762746

      MLFF:  cpu time      0.0097: real time      0.0234
     LOOP+:  cpu time      0.0097: real time      0.0234

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.26585425 E(eV): -.31969763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      168  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.54181   -15.36246   -13.95184    -0.16425    -1.39271    -0.41447
  in kB     -30.94885   -30.59171   -27.78271    -0.32708    -2.77335    -0.82534
  external pressure =      -29.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.77 kB
  Total+kin.   -30.949     -30.591     -27.783      -0.327      -2.773      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12494      0.22749      6.49654         0.010267     -0.000888     -0.210936
      0.33592     -4.06661      4.78488         0.132695      1.143068      0.111634
      1.12506     -2.56867      4.79797        -1.111422     -2.440186     -0.055052
      0.26462     -1.98194      5.15061         0.055003     -0.028207     -0.036958
      1.42075     -2.46341      3.74603        -0.052978     -0.090744      0.057662
      1.92619     -2.70296      5.53338        -0.116921     -0.089408     -0.038061
     -5.02559     -1.76338      9.71723         0.006992      0.020005      0.002099
     -4.20439     -3.37794      7.78844        -0.002584      0.007540     -0.007467
     -3.33853     -0.86321      7.87318        -0.012245      0.027319      0.013258
     -1.75667      0.13329      9.79163         0.001072      0.014471      0.000031
     -1.74364      1.34581      2.42608         0.004339      0.011080      0.002538
     -1.71960      1.12423      7.34761        -0.030415      0.029938      0.027996
     -1.04308      1.89670      4.89502        -0.008504     -0.001301     -0.001112
     -0.78904      3.52062      6.96770        -0.029299     -0.007223      0.004801
     -0.73981     -1.33962      7.78430        -0.007193     -0.018938     -0.014972
     -0.52601     -1.04424     11.90053         0.007049      0.003261      0.001335
     -4.41756      1.97624      9.65537         0.855301      0.724315      0.005123
      0.72626     -3.49350      7.68739         0.010147     -0.001167     -0.060020
      0.84621      5.57027      6.65800         0.005367     -0.004472     -0.008936
      0.77304      1.10419      3.06742        -0.000723      0.035752     -0.105188
      0.87989     -1.86748      9.83241        -0.007117     -0.002373     -0.000560
      0.87880      1.42896      6.69894        -0.010702      0.029852      0.087337
      1.47910     -4.91931      9.80381         0.011755      0.012784     -0.004683
      1.92755     -1.14990      7.53074        -0.005113     -0.031645     -0.030103
      1.96196     -0.46787      4.85476         0.163203      0.606724      0.064119
     -2.08993      1.05817     12.22268         0.007292      0.024378     -0.035716
     -5.85285     -1.32764      7.24045         0.002910      0.009019      0.001821
     -1.75122      5.95331      7.17119        -0.020285     -0.031448      0.044466
     -0.58700     -5.67693      8.26981         0.032590      0.074456     -0.193333
      3.69740      0.89803      6.61816         0.026781      0.017956      0.088928
      4.54346      3.39203      6.99060         0.009546      0.008804      0.001480
     -4.60358     -1.84056      8.14822        -0.003387     -0.014558      0.004449
     -1.87214     -0.25026      8.20106         0.013425     -0.007724     -0.003727
     -1.86736     -0.30638     11.36321         0.005076     -0.019417      0.011720
     -0.66475      5.03193      6.38676        -0.024167      0.020923      0.031426
     -0.60474      1.96098      6.47207         0.044939     -0.017027     -0.013121
     -0.56525      1.96726      3.34167         0.049540     -0.027873     -0.007334
      0.73172     -1.93464      8.22394         0.021320      0.026044      0.001412
      0.75666     -1.94238     11.43901         0.005993     -0.003161      0.003882
      0.88089     -4.99808      8.30436        -0.029265     -0.029743      0.019056
      2.09076      0.23509      3.40658         0.002851      0.036041      0.229599
      4.92778      1.87755      6.46547        -0.013133     -0.016227      0.011107
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.70175481 eV

  ML energy  without entropy=     -319.70175481  ML energy(sigma->0) =     -319.70175481

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.26716762 E(eV): -.31970175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      169  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.54642   -15.36762   -13.95357    -0.16864    -1.39386    -0.41454
  in kB     -30.95802   -30.60199   -27.78615    -0.33582    -2.77564    -0.82548
  external pressure =      -29.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.78 kB
  Total+kin.   -30.958     -30.602     -27.786      -0.336      -2.776      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12495      0.22749      6.49650         0.010401     -0.000586     -0.211171
      0.33598     -4.06614      4.78492         0.132857      1.147484      0.111789
      1.12460     -2.56967      4.79795        -1.114982     -2.447716     -0.055189
      0.26471     -1.98199      5.15055         0.055498     -0.028677     -0.037233
      1.42067     -2.46356      3.74613        -0.053343     -0.091427      0.058168
      1.92600     -2.70311      5.53331        -0.117663     -0.089962     -0.038389
     -5.02558     -1.76338      9.71723         0.007010      0.020083      0.002130
     -4.20439     -3.37794      7.78844        -0.002592      0.007557     -0.007496
     -3.33853     -0.86320      7.87319        -0.012270      0.027329      0.013258
     -1.75667      0.13329      9.79163         0.001146      0.014469      0.000035
     -1.74363      1.34582      2.42609         0.004365      0.011110      0.002549
     -1.71961      1.12424      7.34762        -0.030485      0.030049      0.028075
     -1.04308      1.89670      4.89502        -0.008511     -0.001339     -0.001120
     -0.78905      3.52062      6.96770        -0.029428     -0.007234      0.004821
     -0.73981     -1.33963      7.78430        -0.007216     -0.019020     -0.015054
     -0.52600     -1.04424     11.90053         0.007073      0.003269      0.001343
     -4.41730      1.97646      9.65538         0.858927      0.727434      0.005269
      0.72626     -3.49351      7.68738         0.010204     -0.001168     -0.060288
      0.84621      5.57027      6.65800         0.005371     -0.004504     -0.008948
      0.77304      1.10421      3.06739        -0.000687      0.035830     -0.105506
      0.87989     -1.86748      9.83241        -0.007150     -0.002384     -0.000573
      0.87879      1.42897      6.69897        -0.010729      0.029927      0.087630
      1.47910     -4.91930      9.80381         0.011775      0.012821     -0.004688
      1.92754     -1.14991      7.53073        -0.005160     -0.031797     -0.030363
      1.96201     -0.46768      4.85478         0.163231      0.607527      0.064387
     -2.08993      1.05818     12.22267         0.007339      0.024487     -0.035825
     -5.85285     -1.32764      7.24045         0.002919      0.009043      0.001824
     -1.75122      5.95330      7.17120        -0.020366     -0.031619      0.044789
     -0.58699     -5.67691      8.26975         0.032625      0.074645     -0.193933
      3.69741      0.89803      6.61818         0.026867      0.018008      0.089242
      4.54346      3.39204      6.99060         0.009581      0.008827      0.001487
     -4.60358     -1.84056      8.14822        -0.003409     -0.014599      0.004483
     -1.87213     -0.25026      8.20106         0.013440     -0.007684     -0.003711
     -1.86736     -0.30638     11.36322         0.005065     -0.019420      0.011729
     -0.66475      5.03193      6.38676        -0.024272      0.021010      0.031542
     -0.60473      1.96098      6.47207         0.045046     -0.017046     -0.013126
     -0.56524      1.96725      3.34166         0.049694     -0.027959     -0.007369
      0.73173     -1.93464      8.22394         0.021386      0.026116      0.001394
      0.75666     -1.94238     11.43902         0.006013     -0.003170      0.003897
      0.88089     -4.99808      8.30436        -0.029337     -0.029840      0.019098
      2.09076      0.23509      3.40662         0.002900      0.036385      0.229873
      4.92778      1.87755      6.46547        -0.013136     -0.016261      0.011171
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.70589106 eV

  ML energy  without entropy=     -319.70589106  ML energy(sigma->0) =     -319.70589106

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.26847968 E(eV): -.31970589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      170  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.55098   -15.37286   -13.95530    -0.17299    -1.39506    -0.41461
  in kB     -30.96710   -30.61241   -27.78960    -0.34448    -2.77802    -0.82563
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.79 kB
  Total+kin.   -30.967     -30.612     -27.790      -0.344      -2.778      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12495      0.22749      6.49647         0.010535     -0.000281     -0.211396
      0.33603     -4.06567      4.78497         0.132996      1.151812      0.111927
      1.12415     -2.57067      4.79793        -1.118488     -2.455129     -0.055323
      0.26480     -1.98204      5.15048         0.055991     -0.029150     -0.037508
      1.42058     -2.46370      3.74622        -0.053708     -0.092111      0.058671
      1.92581     -2.70325      5.53325        -0.118403     -0.090516     -0.038715
     -5.02558     -1.76337      9.71723         0.007029      0.020161      0.002160
     -4.20439     -3.37793      7.78844        -0.002599      0.007575     -0.007524
     -3.33854     -0.86319      7.87319        -0.012295      0.027337      0.013258
     -1.75667      0.13330      9.79163         0.001221      0.014467      0.000039
     -1.74363      1.34582      2.42609         0.004390      0.011140      0.002561
     -1.71961      1.12425      7.34763        -0.030554      0.030160      0.028152
     -1.04308      1.89669      4.89502        -0.008518     -0.001378     -0.001128
     -0.78906      3.52062      6.96770        -0.029557     -0.007245      0.004841
     -0.73982     -1.33963      7.78429        -0.007238     -0.019101     -0.015136
     -0.52600     -1.04423     11.90053         0.007098      0.003277      0.001351
     -4.41704      1.97669      9.65538         0.862524      0.730526      0.005415
      0.72626     -3.49351      7.68736         0.010261     -0.001168     -0.060554
      0.84621      5.57027      6.65800         0.005376     -0.004537     -0.008959
      0.77304      1.10422      3.06735        -0.000650      0.035908     -0.105822
      0.87989     -1.86748      9.83241        -0.007182     -0.002394     -0.000587
      0.87879      1.42898      6.69899        -0.010756      0.030001      0.087921
      1.47910     -4.91930      9.80381         0.011795      0.012858     -0.004693
      1.92754     -1.14992      7.53072        -0.005208     -0.031948     -0.030624
      1.96206     -0.46750      4.85480         0.163248      0.608299      0.064653
     -2.08993      1.05818     12.22266         0.007387      0.024595     -0.035934
     -5.85285     -1.32764      7.24045         0.002928      0.009067      0.001826
     -1.75123      5.95329      7.17122        -0.020447     -0.031790      0.045113
     -0.58698     -5.67689      8.26969         0.032658      0.074831     -0.194527
      3.69742      0.89804      6.61821         0.026953      0.018058      0.089554
      4.54346      3.39204      6.99060         0.009616      0.008850      0.001494
     -4.60359     -1.84056      8.14822        -0.003424     -0.014607      0.004528
     -1.87213     -0.25026      8.20106         0.013455     -0.007642     -0.003695
     -1.86736     -0.30639     11.36322         0.005054     -0.019421      0.011736
     -0.66476      5.03194      6.38677        -0.024377      0.021098      0.031657
     -0.60472      1.96097      6.47207         0.045152     -0.017065     -0.013129
     -0.56523      1.96725      3.34166         0.049847     -0.028045     -0.007403
      0.73173     -1.93464      8.22394         0.021452      0.026186      0.001376
      0.75666     -1.94238     11.43902         0.006034     -0.003179      0.003912
      0.88088     -4.99809      8.30436        -0.029409     -0.029935      0.019138
      2.09076      0.23510      3.40666         0.002950      0.036730      0.230138
      4.92778      1.87754      6.46548        -0.013138     -0.016294      0.011235
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.71003602 eV

  ML energy  without entropy=     -319.71003602  ML energy(sigma->0) =     -319.71003602

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.26979045 E(eV): -.31971004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      171  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.55547   -15.37785   -13.95700    -0.17723    -1.39619    -0.41467
  in kB     -30.97606   -30.62235   -27.79297    -0.35293    -2.78028    -0.82574
  external pressure =      -29.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.80 kB
  Total+kin.   -30.976     -30.622     -27.793      -0.353      -2.780      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12495      0.22749      6.49643         0.010669      0.000025     -0.211614
      0.33609     -4.06521      4.78502         0.133127      1.156118      0.112070
      1.12369     -2.57167      4.79791        -1.121938     -2.462424     -0.055454
      0.26489     -1.98208      5.15042         0.056483     -0.029626     -0.037783
      1.42049     -2.46385      3.74632        -0.054072     -0.092797      0.059173
      1.92561     -2.70340      5.53319        -0.119141     -0.091071     -0.039040
     -5.02558     -1.76336      9.71723         0.007047      0.020237      0.002191
     -4.20439     -3.37793      7.78844        -0.002606      0.007592     -0.007552
     -3.33854     -0.86318      7.87320        -0.012320      0.027344      0.013256
     -1.75667      0.13330      9.79163         0.001297      0.014463      0.000044
     -1.74363      1.34582      2.42609         0.004416      0.011170      0.002572
     -1.71962      1.12426      7.34764        -0.030621      0.030270      0.028229
     -1.04308      1.89669      4.89502        -0.008524     -0.001416     -0.001136
     -0.78906      3.52061      6.96771        -0.029685     -0.007255      0.004861
     -0.73982     -1.33964      7.78429        -0.007261     -0.019182     -0.015218
     -0.52600     -1.04423     11.90053         0.007122      0.003285      0.001359
     -4.41677      1.97691      9.65538         0.866091      0.733591      0.005563
      0.72627     -3.49351      7.68734         0.010319     -0.001168     -0.060820
      0.84621      5.57026      6.65800         0.005381     -0.004569     -0.008970
      0.77304      1.10423      3.06732        -0.000613      0.035984     -0.106135
      0.87989     -1.86749      9.83241        -0.007214     -0.002404     -0.000601
      0.87879      1.42899      6.69902        -0.010782      0.030074      0.088211
      1.47911     -4.91929      9.80381         0.011814      0.012895     -0.004698
      1.92754     -1.14993      7.53072        -0.005256     -0.032099     -0.030885
      1.96211     -0.46731      4.85482         0.163256      0.609042      0.064917
     -2.08993      1.05819     12.22265         0.007435      0.024703     -0.036041
     -5.85285     -1.32764      7.24046         0.002936      0.009090      0.001829
     -1.75124      5.95328      7.17123        -0.020527     -0.031960      0.045438
     -0.58697     -5.67687      8.26963         0.032689      0.075015     -0.195115
      3.69743      0.89805      6.61824         0.027038      0.018108      0.089864
      4.54346      3.39204      6.99060         0.009651      0.008872      0.001501
     -4.60359     -1.84056      8.14822        -0.003446     -0.014648      0.004563
     -1.87213     -0.25027      8.20105         0.013469     -0.007599     -0.003678
     -1.86736     -0.30639     11.36322         0.005042     -0.019420      0.011742
     -0.66476      5.03194      6.38677        -0.024481      0.021185      0.031772
     -0.60472      1.96097      6.47207         0.045256     -0.017083     -0.013132
     -0.56522      1.96725      3.34166         0.049998     -0.028129     -0.007438
      0.73174     -1.93463      8.22394         0.021516      0.026256      0.001358
      0.75666     -1.94238     11.43902         0.006054     -0.003188      0.003928
      0.88088     -4.99809      8.30437        -0.029479     -0.030029      0.019177
      2.09076      0.23511      3.40670         0.003000      0.037076      0.230392
      4.92777      1.87754      6.46548        -0.013139     -0.016327      0.011299
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.71418952 eV

  ML energy  without entropy=     -319.71418952  ML energy(sigma->0) =     -319.71418952

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.27109995 E(eV): -.31971419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      172  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.55992   -15.38275   -13.95868    -0.18140    -1.39732    -0.41472
  in kB     -30.98491   -30.63211   -27.79632    -0.36122    -2.78253    -0.82584
  external pressure =      -29.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.80 kB
  Total+kin.   -30.985     -30.632     -27.796      -0.361      -2.783      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12495      0.22749      6.49639         0.010804      0.000334     -0.211822
      0.33614     -4.06474      4.78506         0.133242      1.160368      0.112207
      1.12324     -2.57267      4.79788        -1.125332     -2.469600     -0.055582
      0.26498     -1.98213      5.15036         0.056973     -0.030106     -0.038057
      1.42041     -2.46400      3.74642        -0.054435     -0.093484      0.059673
      1.92542     -2.70355      5.53312        -0.119877     -0.091628     -0.039362
     -5.02558     -1.76336      9.71723         0.007064      0.020313      0.002222
     -4.20439     -3.37793      7.78843        -0.002613      0.007609     -0.007580
     -3.33854     -0.86317      7.87320        -0.012343      0.027350      0.013254
     -1.75667      0.13330      9.79163         0.001373      0.014459      0.000048
     -1.74363      1.34583      2.42609         0.004442      0.011199      0.002583
     -1.71963      1.12427      7.34765        -0.030687      0.030380      0.028305
     -1.04309      1.89669      4.89502        -0.008530     -0.001456     -0.001145
     -0.78907      3.52061      6.96771        -0.029813     -0.007265      0.004881
     -0.73982     -1.33964      7.78428        -0.007283     -0.019263     -0.015300
     -0.52600     -1.04423     11.90053         0.007146      0.003294      0.001366
     -4.41651      1.97713      9.65538         0.869629      0.736628      0.005711
      0.72627     -3.49351      7.68732         0.010377     -0.001167     -0.061084
      0.84621      5.57026      6.65799         0.005385     -0.004603     -0.008980
      0.77304      1.10424      3.06729        -0.000576      0.036059     -0.106446
      0.87989     -1.86749      9.83241        -0.007246     -0.002415     -0.000614
      0.87878      1.42899      6.69905        -0.010808      0.030146      0.088498
      1.47911     -4.91929      9.80381         0.011832      0.012931     -0.004703
      1.92754     -1.14994      7.53071        -0.005304     -0.032249     -0.031147
      1.96216     -0.46713      4.85484         0.163254      0.609754      0.065179
     -2.08993      1.05820     12.22263         0.007483      0.024811     -0.036146
     -5.85285     -1.32763      7.24046         0.002945      0.009114      0.001831
     -1.75124      5.95327      7.17124        -0.020608     -0.032131      0.045763
     -0.58696     -5.67684      8.26957         0.032718      0.075196     -0.195698
      3.69743      0.89805      6.61827         0.027123      0.018157      0.090172
      4.54347      3.39204      6.99060         0.009685      0.008894      0.001508
     -4.60359     -1.84057      8.14822        -0.003468     -0.014688      0.004597
     -1.87213     -0.25027      8.20105         0.013482     -0.007555     -0.003660
     -1.86736     -0.30640     11.36322         0.005030     -0.019418      0.011748
     -0.66476      5.03194      6.38678        -0.024586      0.021273      0.031887
     -0.60471      1.96097      6.47206         0.045358     -0.017100     -0.013133
     -0.56521      1.96724      3.34166         0.050147     -0.028213     -0.007472
      0.73174     -1.93463      8.22394         0.021580      0.026325      0.001339
      0.75666     -1.94238     11.43902         0.006073     -0.003196      0.003943
      0.88087     -4.99810      8.30437        -0.029548     -0.030121      0.019213
      2.09076      0.23511      3.40674         0.003050      0.037423      0.230637
      4.92777      1.87754      6.46548        -0.013139     -0.016359      0.011364
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.71835140 eV

  ML energy  without entropy=     -319.71835140  ML energy(sigma->0) =     -319.71835140

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.27240820 E(eV): -.31971835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      173  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.56431   -15.38756   -13.96034    -0.18549    -1.39844    -0.41477
  in kB     -30.99365   -30.64170   -27.79962    -0.36936    -2.78476    -0.82594
  external pressure =      -29.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.81 kB
  Total+kin.   -30.994     -30.641     -27.800      -0.369      -2.785      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12495      0.22749      6.49635         0.010939      0.000644     -0.212022
      0.33619     -4.06427      4.78511         0.133341      1.164561      0.112338
      1.12278     -2.57366      4.79786        -1.128669     -2.476657     -0.055708
      0.26507     -1.98218      5.15030         0.057462     -0.030587     -0.038330
      1.42032     -2.46416      3.74651        -0.054798     -0.094172      0.060171
      1.92523     -2.70370      5.53306        -0.120611     -0.092185     -0.039682
     -5.02558     -1.76335      9.71724         0.007082      0.020388      0.002253
     -4.20439     -3.37793      7.78843        -0.002620      0.007626     -0.007607
     -3.33855     -0.86316      7.87320        -0.012367      0.027354      0.013252
     -1.75667      0.13331      9.79163         0.001450      0.014454      0.000052
     -1.74363      1.34583      2.42609         0.004467      0.011228      0.002594
     -1.71964      1.12428      7.34766        -0.030752      0.030489      0.028381
     -1.04309      1.89669      4.89502        -0.008535     -0.001495     -0.001153
     -0.78908      3.52061      6.96771        -0.029940     -0.007275      0.004901
     -0.73982     -1.33965      7.78428        -0.007305     -0.019342     -0.015382
     -0.52600     -1.04423     11.90053         0.007170      0.003302      0.001374
     -4.41625      1.97736      9.65538         0.873137      0.739636      0.005859
      0.72627     -3.49351      7.68730         0.010435     -0.001166     -0.061346
      0.84622      5.57026      6.65799         0.005389     -0.004636     -0.008990
      0.77304      1.10425      3.06726        -0.000538      0.036133     -0.106754
      0.87988     -1.86749      9.83241        -0.007279     -0.002425     -0.000628
      0.87878      1.42900      6.69907        -0.010834      0.030217      0.088784
      1.47912     -4.91929      9.80381         0.011850      0.012967     -0.004707
      1.92754     -1.14995      7.53070        -0.005352     -0.032399     -0.031409
      1.96221     -0.46694      4.85486         0.163241      0.610438      0.065439
     -2.08992      1.05821     12.22262         0.007531      0.024918     -0.036251
     -5.85285     -1.32763      7.24046         0.002953      0.009137      0.001834
     -1.75125      5.95326      7.17126        -0.020687     -0.032301      0.046090
     -0.58695     -5.67682      8.26952         0.032745      0.075374     -0.196276
      3.69744      0.89806      6.61829         0.027206      0.018206      0.090479
      4.54347      3.39205      6.99060         0.009719      0.008916      0.001515
     -4.60359     -1.84057      8.14822        -0.003489     -0.014727      0.004632
     -1.87213     -0.25027      8.20105         0.013494     -0.007509     -0.003642
     -1.86736     -0.30640     11.36322         0.005017     -0.019414      0.011753
     -0.66477      5.03195      6.38678        -0.024690      0.021360      0.032001
     -0.60470      1.96097      6.47206         0.045458     -0.017116     -0.013133
     -0.56520      1.96724      3.34166         0.050296     -0.028295     -0.007507
      0.73174     -1.93462      8.22394         0.021644      0.026392      0.001320
      0.75667     -1.94238     11.43902         0.006093     -0.003205      0.003958
      0.88087     -4.99810      8.30437        -0.029616     -0.030212      0.019248
      2.09076      0.23512      3.40678         0.003101      0.037771      0.230872
      4.92777      1.87753      6.46548        -0.013138     -0.016390      0.011428
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.72252150 eV

  ML energy  without entropy=     -319.72252150  ML energy(sigma->0) =     -319.72252150

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.27371522 E(eV): -.31972252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      174  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.56864   -15.39229   -13.96198    -0.18950    -1.39956    -0.41481
  in kB     -31.00228   -30.65111   -27.80290    -0.37735    -2.78698    -0.82602
  external pressure =      -29.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.82 kB
  Total+kin.   -31.002     -30.651     -27.803      -0.377      -2.787      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12496      0.22749      6.49631         0.011074      0.000957     -0.212212
      0.33625     -4.06380      4.78515         0.133424      1.168695      0.112463
      1.12233     -2.57466      4.79784        -1.131950     -2.483594     -0.055830
      0.26516     -1.98223      5.15024         0.057949     -0.031072     -0.038603
      1.42023     -2.46431      3.74661        -0.055159     -0.094862      0.060667
      1.92503     -2.70384      5.53300        -0.121342     -0.092743     -0.040000
     -5.02557     -1.76334      9.71724         0.007099      0.020462      0.002284
     -4.20439     -3.37793      7.78843        -0.002627      0.007642     -0.007634
     -3.33855     -0.86316      7.87321        -0.012390      0.027356      0.013248
     -1.75667      0.13331      9.79163         0.001527      0.014448      0.000057
     -1.74363      1.34583      2.42609         0.004493      0.011257      0.002605
     -1.71965      1.12428      7.34766        -0.030816      0.030597      0.028455
     -1.04309      1.89669      4.89502        -0.008539     -0.001536     -0.001161
     -0.78909      3.52061      6.96771        -0.030067     -0.007283      0.004920
     -0.73982     -1.33966      7.78427        -0.007327     -0.019422     -0.015463
     -0.52599     -1.04423     11.90053         0.007194      0.003310      0.001382
     -4.41599      1.97758      9.65538         0.876615      0.742617      0.006009
      0.72627     -3.49351      7.68728         0.010493     -0.001164     -0.061608
      0.84622      5.57026      6.65799         0.005393     -0.004670     -0.009000
      0.77304      1.10426      3.06723        -0.000500      0.036205     -0.107059
      0.87988     -1.86749      9.83241        -0.007310     -0.002435     -0.000642
      0.87878      1.42901      6.69910        -0.010859      0.030287      0.089068
      1.47912     -4.91928      9.80381         0.011867      0.013002     -0.004712
      1.92754     -1.14996      7.53069        -0.005400     -0.032547     -0.031672
      1.96226     -0.46676      4.85488         0.163219      0.611091      0.065698
     -2.08992      1.05821     12.22261         0.007580      0.025025     -0.036355
     -5.85285     -1.32763      7.24046         0.002962      0.009159      0.001836
     -1.75125      5.95325      7.17127        -0.020767     -0.032471      0.046417
     -0.58694     -5.67680      8.26946         0.032771      0.075549     -0.196847
      3.69745      0.89806      6.61832         0.027288      0.018254      0.090784
      4.54347      3.39205      6.99060         0.009753      0.008937      0.001522
     -4.60359     -1.84057      8.14822        -0.003511     -0.014765      0.004668
     -1.87212     -0.25027      8.20105         0.013506     -0.007462     -0.003624
     -1.86736     -0.30640     11.36323         0.005003     -0.019408      0.011757
     -0.66477      5.03195      6.38679        -0.024794      0.021448      0.032115
     -0.60469      1.96096      6.47206         0.045556     -0.017131     -0.013132
     -0.56520      1.96723      3.34166         0.050443     -0.028376     -0.007541
      0.73175     -1.93462      8.22394         0.021706      0.026459      0.001300
      0.75667     -1.94238     11.43902         0.006113     -0.003213      0.003973
      0.88086     -4.99811      8.30438        -0.029683     -0.030302      0.019281
      2.09076      0.23512      3.40682         0.003152      0.038120      0.231097
      4.92777      1.87753      6.46548        -0.013137     -0.016421      0.011492
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.72669967 eV

  ML energy  without entropy=     -319.72669967  ML energy(sigma->0) =     -319.72669967

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.27502102 E(eV): -.31972670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      175  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.57292   -15.39693   -13.96361    -0.19343    -1.40067    -0.41484
  in kB     -31.01080   -30.66034   -27.80614    -0.38518    -2.78919    -0.82609
  external pressure =      -29.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.83 kB
  Total+kin.   -31.011     -30.660     -27.806      -0.385      -2.789      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12496      0.22749      6.49628         0.011210      0.001272     -0.212395
      0.33630     -4.06333      4.78520         0.133490      1.172770      0.112582
      1.12188     -2.57565      4.79782        -1.135172     -2.490408     -0.055950
      0.26526     -1.98228      5.15018         0.058434     -0.031559     -0.038875
      1.42014     -2.46446      3.74671        -0.055520     -0.095552      0.061160
      1.92484     -2.70399      5.53293        -0.122070     -0.093303     -0.040316
     -5.02557     -1.76334      9.71724         0.007115      0.020535      0.002316
     -4.20440     -3.37792      7.78843        -0.002635      0.007658     -0.007662
     -3.33856     -0.86315      7.87321        -0.012412      0.027356      0.013244
     -1.75667      0.13332      9.79163         0.001604      0.014441      0.000061
     -1.74363      1.34584      2.42609         0.004519      0.011286      0.002616
     -1.71966      1.12429      7.34767        -0.030878      0.030704      0.028528
     -1.04309      1.89669      4.89502        -0.008543     -0.001576     -0.001170
     -0.78910      3.52061      6.96771        -0.030194     -0.007291      0.004940
     -0.73983     -1.33966      7.78427        -0.007348     -0.019500     -0.015544
     -0.52599     -1.04423     11.90053         0.007217      0.003317      0.001389
     -4.41572      1.97780      9.65539         0.880063      0.745569      0.006159
      0.72628     -3.49351      7.68727         0.010552     -0.001162     -0.061868
      0.84622      5.57026      6.65798         0.005397     -0.004705     -0.009009
      0.77304      1.10427      3.06719        -0.000461      0.036276     -0.107362
      0.87988     -1.86749      9.83241        -0.007342     -0.002446     -0.000656
      0.87877      1.42902      6.69913        -0.010883      0.030356      0.089350
      1.47912     -4.91928      9.80380         0.011884      0.013037     -0.004716
      1.92753     -1.14997      7.53068        -0.005449     -0.032695     -0.031936
      1.96231     -0.46657      4.85490         0.163187      0.611715      0.065954
     -2.08992      1.05822     12.22260         0.007629      0.025131     -0.036457
     -5.85285     -1.32762      7.24046         0.002970      0.009181      0.001838
     -1.75126      5.95324      7.17129        -0.020846     -0.032640      0.046745
     -0.58693     -5.67677      8.26940         0.032794      0.075721     -0.197414
      3.69746      0.89807      6.61835         0.027369      0.018302      0.091087
      4.54348      3.39205      6.99060         0.009787      0.008959      0.001529
     -4.60359     -1.84057      8.14822        -0.003533     -0.014802      0.004703
     -1.87212     -0.25027      8.20105         0.013516     -0.007414     -0.003605
     -1.86736     -0.30641     11.36323         0.004988     -0.019401      0.011760
     -0.66478      5.03196      6.38679        -0.024899      0.021536      0.032228
     -0.60469      1.96096      6.47206         0.045653     -0.017145     -0.013129
     -0.56519      1.96723      3.34166         0.050588     -0.028457     -0.007576
      0.73175     -1.93461      8.22394         0.021769      0.026525      0.001281
      0.75667     -1.94238     11.43902         0.006132     -0.003221      0.003988
      0.88086     -4.99811      8.30438        -0.029750     -0.030390      0.019312
      2.09076      0.23513      3.40686         0.003203      0.038470      0.231312
      4.92777      1.87753      6.46549        -0.013135     -0.016451      0.011557
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.73088571 eV

  ML energy  without entropy=     -319.73088571  ML energy(sigma->0) =     -319.73088571

      MLFF:  cpu time      0.0098: real time      0.0169
     LOOP+:  cpu time      0.0098: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.27632562 E(eV): -.31973089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      176  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.57714   -15.40147   -13.96522    -0.19728    -1.40177    -0.41487
  in kB     -31.01920   -30.66939   -27.80934    -0.39285    -2.79138    -0.82615
  external pressure =      -29.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.83 kB
  Total+kin.   -31.019     -30.669     -27.809      -0.393      -2.791      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12496      0.22749      6.49624         0.011345      0.001589     -0.212568
      0.33635     -4.06287      4.78524         0.133539      1.176786      0.112695
      1.12142     -2.57664      4.79779        -1.138337     -2.497100     -0.056068
      0.26535     -1.98233      5.15012         0.058918     -0.032049     -0.039147
      1.42005     -2.46461      3.74680        -0.055880     -0.096244      0.061652
      1.92465     -2.70414      5.53287        -0.122797     -0.093863     -0.040630
     -5.02557     -1.76333      9.71724         0.007132      0.020608      0.002348
     -4.20440     -3.37792      7.78843        -0.002642      0.007674     -0.007689
     -3.33856     -0.86314      7.87322        -0.012434      0.027355      0.013239
     -1.75667      0.13332      9.79163         0.001682      0.014434      0.000066
     -1.74362      1.34584      2.42609         0.004544      0.011314      0.002627
     -1.71967      1.12430      7.34768        -0.030940      0.030811      0.028600
     -1.04310      1.89669      4.89502        -0.008546     -0.001617     -0.001178
     -0.78911      3.52060      6.96771        -0.030320     -0.007299      0.004959
     -0.73983     -1.33967      7.78426        -0.007370     -0.019578     -0.015624
     -0.52599     -1.04423     11.90053         0.007240      0.003325      0.001397
     -4.41546      1.97803      9.65539         0.883480      0.748492      0.006310
      0.72628     -3.49351      7.68725         0.010611     -0.001159     -0.062126
      0.84622      5.57026      6.65798         0.005401     -0.004739     -0.009017
      0.77304      1.10428      3.06716        -0.000423      0.036346     -0.107662
      0.87988     -1.86749      9.83241        -0.007374     -0.002456     -0.000670
      0.87877      1.42903      6.69916        -0.010907      0.030424      0.089631
      1.47913     -4.91927      9.80380         0.011901      0.013072     -0.004719
      1.92753     -1.14998      7.53067        -0.005497     -0.032843     -0.032201
      1.96236     -0.46639      4.85492         0.163145      0.612309      0.066209
     -2.08992      1.05823     12.22259         0.007678      0.025238     -0.036558
     -5.85285     -1.32762      7.24046         0.002978      0.009203      0.001840
     -1.75127      5.95323      7.17130        -0.020925     -0.032810      0.047074
     -0.58692     -5.67675      8.26934         0.032816      0.075891     -0.197974
      3.69747      0.89807      6.61838         0.027450      0.018348      0.091389
      4.54348      3.39205      6.99060         0.009821      0.008980      0.001536
     -4.60359     -1.84058      8.14822        -0.003554     -0.014838      0.004739
     -1.87212     -0.25027      8.20105         0.013526     -0.007364     -0.003586
     -1.86736     -0.30641     11.36323         0.004973     -0.019392      0.011762
     -0.66478      5.03196      6.38680        -0.025003      0.021624      0.032341
     -0.60468      1.96096      6.47206         0.045747     -0.017159     -0.013126
     -0.56518      1.96722      3.34166         0.050733     -0.028536     -0.007611
      0.73175     -1.93461      8.22394         0.021830      0.026590      0.001260
      0.75667     -1.94238     11.43902         0.006151     -0.003229      0.004002
      0.88085     -4.99812      8.30438        -0.029815     -0.030477      0.019341
      2.09076      0.23514      3.40690         0.003254      0.038821      0.231517
      4.92776      1.87753      6.46549        -0.013132     -0.016480      0.011621
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.73507946 eV

  ML energy  without entropy=     -319.73507946  ML energy(sigma->0) =     -319.73507946

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.27762905 E(eV): -.31973508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      177  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.58130   -15.40592   -13.96681    -0.20105    -1.40286    -0.41490
  in kB     -31.02748   -30.67826   -27.81252    -0.40036    -2.79356    -0.82619
  external pressure =      -29.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.84 kB
  Total+kin.   -31.027     -30.678     -27.813      -0.400      -2.794      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12496      0.22749      6.49620         0.011482      0.001908     -0.212733
      0.33641     -4.06240      4.78529         0.133571      1.180742      0.112802
      1.12097     -2.57763      4.79777        -1.141444     -2.503670     -0.056182
      0.26544     -1.98238      5.15005         0.059400     -0.032542     -0.039417
      1.41996     -2.46476      3.74690        -0.056239     -0.096937      0.062141
      1.92445     -2.70429      5.53280        -0.123520     -0.094425     -0.040941
     -5.02557     -1.76333      9.71724         0.007148      0.020680      0.002380
     -4.20440     -3.37792      7.78842        -0.002649      0.007690     -0.007715
     -3.33856     -0.86313      7.87322        -0.012456      0.027352      0.013233
     -1.75666      0.13333      9.79163         0.001761      0.014426      0.000070
     -1.74362      1.34584      2.42609         0.004570      0.011342      0.002638
     -1.71968      1.12431      7.34769        -0.030999      0.030917      0.028671
     -1.04310      1.89669      4.89502        -0.008549     -0.001658     -0.001187
     -0.78912      3.52060      6.96771        -0.030445     -0.007306      0.004978
     -0.73983     -1.33967      7.78426        -0.007391     -0.019656     -0.015705
     -0.52599     -1.04423     11.90053         0.007263      0.003333      0.001404
     -4.41520      1.97825      9.65539         0.886866      0.751385      0.006461
      0.72628     -3.49351      7.68723         0.010671     -0.001156     -0.062384
      0.84622      5.57026      6.65798         0.005404     -0.004774     -0.009025
      0.77304      1.10429      3.06713        -0.000383      0.036415     -0.107960
      0.87987     -1.86749      9.83241        -0.007405     -0.002466     -0.000684
      0.87877      1.42904      6.69918        -0.010931      0.030491      0.089910
      1.47913     -4.91927      9.80380         0.011916      0.013106     -0.004723
      1.92753     -1.14999      7.53066        -0.005545     -0.032990     -0.032466
      1.96240     -0.46621      4.85494         0.163093      0.612874      0.066461
     -2.08991      1.05824     12.22258         0.007728      0.025343     -0.036658
     -5.85284     -1.32762      7.24046         0.002986      0.009225      0.001842
     -1.75127      5.95322      7.17131        -0.021003     -0.032979      0.047404
     -0.58691     -5.67673      8.26928         0.032836      0.076058     -0.198529
      3.69747      0.89808      6.61840         0.027529      0.018395      0.091688
      4.54348      3.39206      6.99060         0.009855      0.009000      0.001543
     -4.60359     -1.84058      8.14822        -0.003575     -0.014872      0.004776
     -1.87212     -0.25027      8.20105         0.013534     -0.007313     -0.003566
     -1.86736     -0.30641     11.36323         0.004957     -0.019381      0.011763
     -0.66479      5.03196      6.38681        -0.025107      0.021712      0.032454
     -0.60467      1.96095      6.47205         0.045840     -0.017171     -0.013121
     -0.56517      1.96722      3.34165         0.050876     -0.028615     -0.007645
      0.73176     -1.93460      8.22394         0.021891      0.026653      0.001240
      0.75667     -1.94238     11.43902         0.006170     -0.003236      0.004017
      0.88085     -4.99812      8.30439        -0.029879     -0.030563      0.019368
      2.09076      0.23514      3.40694         0.003306      0.039172      0.231713
      4.92776      1.87752      6.46549        -0.013128     -0.016508      0.011685
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.73928074 eV

  ML energy  without entropy=     -319.73928074  ML energy(sigma->0) =     -319.73928074

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.27893130 E(eV): -.31973928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      178  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.58540   -15.41028   -13.96839    -0.20474    -1.40395    -0.41491
  in kB     -31.03565   -30.68693   -27.81565    -0.40771    -2.79573    -0.82623
  external pressure =      -29.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.85 kB
  Total+kin.   -31.036     -30.686     -27.816      -0.408      -2.796      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12496      0.22749      6.49616         0.011618      0.002229     -0.212889
      0.33646     -4.06193      4.78533         0.133585      1.184636      0.112902
      1.12052     -2.57862      4.79775        -1.144491     -2.510114     -0.056294
      0.26554     -1.98243      5.14999         0.059880     -0.033037     -0.039687
      1.41988     -2.46492      3.74700        -0.056598     -0.097631      0.062628
      1.92426     -2.70444      5.53274        -0.124241     -0.094987     -0.041250
     -5.02557     -1.76332      9.71724         0.007163      0.020750      0.002412
     -4.20440     -3.37792      7.78842        -0.002656      0.007705     -0.007742
     -3.33857     -0.86312      7.87322        -0.012477      0.027348      0.013226
     -1.75666      0.13333      9.79163         0.001840      0.014417      0.000075
     -1.74362      1.34585      2.42609         0.004595      0.011370      0.002649
     -1.71969      1.12432      7.34770        -0.031058      0.031022      0.028741
     -1.04310      1.89669      4.89502        -0.008551     -0.001700     -0.001195
     -0.78913      3.52060      6.96772        -0.030570     -0.007313      0.004997
     -0.73983     -1.33968      7.78425        -0.007412     -0.019733     -0.015785
     -0.52599     -1.04423     11.90053         0.007286      0.003341      0.001412
     -4.41493      1.97847      9.65539         0.890220      0.754248      0.006613
      0.72629     -3.49351      7.68721         0.010730     -0.001152     -0.062639
      0.84622      5.57025      6.65798         0.005407     -0.004810     -0.009032
      0.77303      1.10430      3.06710        -0.000344      0.036482     -0.108255
      0.87987     -1.86749      9.83241        -0.007437     -0.002476     -0.000698
      0.87876      1.42905      6.69921        -0.010954      0.030557      0.090187
      1.47913     -4.91927      9.80380         0.011931      0.013140     -0.004726
      1.92753     -1.15000      7.53065        -0.005594     -0.033136     -0.032732
      1.96245     -0.46603      4.85496         0.163032      0.613410      0.066712
     -2.08991      1.05824     12.22257         0.007777      0.025449     -0.036757
     -5.85284     -1.32762      7.24046         0.002994      0.009246      0.001843
     -1.75128      5.95321      7.17133        -0.021082     -0.033148      0.047735
     -0.58690     -5.67671      8.26922         0.032853      0.076222     -0.199079
      3.69748      0.89808      6.61843         0.027608      0.018440      0.091986
      4.54348      3.39206      6.99060         0.009888      0.009021      0.001550
     -4.60359     -1.84058      8.14823        -0.003597     -0.014905      0.004812
     -1.87211     -0.25027      8.20105         0.013542     -0.007260     -0.003545
     -1.86736     -0.30641     11.36323         0.004940     -0.019369      0.011764
     -0.66479      5.03197      6.38681        -0.025211      0.021800      0.032566
     -0.60466      1.96095      6.47205         0.045931     -0.017182     -0.013116
     -0.56516      1.96721      3.34165         0.051017     -0.028692     -0.007680
      0.73176     -1.93460      8.22394         0.021951      0.026716      0.001219
      0.75667     -1.94238     11.43902         0.006189     -0.003244      0.004032
      0.88084     -4.99813      8.30439        -0.029942     -0.030647      0.019394
      2.09076      0.23515      3.40698         0.003359      0.039525      0.231898
      4.92776      1.87752      6.46549        -0.013124     -0.016536      0.011750
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.74348938 eV

  ML energy  without entropy=     -319.74348938  ML energy(sigma->0) =     -319.74348938

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.28023241 E(eV): -.31974349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      179  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.58944   -15.41452   -13.96995    -0.20835    -1.40503    -0.41493
  in kB     -31.04370   -30.69538   -27.81876    -0.41490    -2.79788    -0.82625
  external pressure =      -29.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.85 kB
  Total+kin.   -31.044     -30.695     -27.819      -0.415      -2.798      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12497      0.22749      6.49612         0.011755      0.002552     -0.213037
      0.33651     -4.06147      4.78537         0.133582      1.188468      0.112997
      1.12007     -2.57961      4.79773        -1.147478     -2.516435     -0.056403
      0.26563     -1.98248      5.14993         0.060358     -0.033534     -0.039956
      1.41979     -2.46507      3.74710        -0.056955     -0.098326      0.063112
      1.92406     -2.70459      5.53268        -0.124960     -0.095551     -0.041557
     -5.02556     -1.76331      9.71724         0.007178      0.020822      0.002445
     -4.20440     -3.37791      7.78842        -0.002664      0.007721     -0.007768
     -3.33857     -0.86312      7.87323        -0.012498      0.027342      0.013219
     -1.75666      0.13333      9.79163         0.001919      0.014407      0.000079
     -1.74362      1.34585      2.42609         0.004621      0.011397      0.002660
     -1.71970      1.12433      7.34771        -0.031116      0.031127      0.028810
     -1.04310      1.89669      4.89502        -0.008553     -0.001742     -0.001204
     -0.78914      3.52060      6.96772        -0.030695     -0.007319      0.005016
     -0.73983     -1.33969      7.78425        -0.007433     -0.019809     -0.015864
     -0.52598     -1.04423     11.90053         0.007308      0.003348      0.001420
     -4.41467      1.97869      9.65539         0.893543      0.757081      0.006766
      0.72629     -3.49351      7.68719         0.010790     -0.001148     -0.062894
      0.84623      5.57025      6.65797         0.005410     -0.004846     -0.009039
      0.77303      1.10431      3.06706        -0.000304      0.036548     -0.108548
      0.87987     -1.86749      9.83241        -0.007468     -0.002487     -0.000712
      0.87876      1.42906      6.69924        -0.010977      0.030622      0.090462
      1.47914     -4.91926      9.80380         0.011946      0.013174     -0.004729
      1.92753     -1.15001      7.53064        -0.005643     -0.033281     -0.032999
      1.96250     -0.46584      4.85498         0.162960      0.613916      0.066961
     -2.08991      1.05825     12.22256         0.007827      0.025554     -0.036854
     -5.85284     -1.32761      7.24046         0.003002      0.009267      0.001845
     -1.75129      5.95320      7.17134        -0.021160     -0.033317      0.048067
     -0.58689     -5.67668      8.26916         0.032869      0.076383     -0.199623
      3.69749      0.89809      6.61846         0.027686      0.018485      0.092283
      4.54349      3.39206      6.99060         0.009921      0.009041      0.001557
     -4.60359     -1.84058      8.14823        -0.003618     -0.014937      0.004849
     -1.87211     -0.25028      8.20105         0.013549     -0.007207     -0.003525
     -1.86736     -0.30642     11.36324         0.004923     -0.019355      0.011763
     -0.66479      5.03197      6.38682        -0.025315      0.021888      0.032677
     -0.60465      1.96095      6.47205         0.046020     -0.017193     -0.013109
     -0.56515      1.96721      3.34165         0.051157     -0.028768     -0.007715
      0.73177     -1.93459      8.22394         0.022010      0.026778      0.001198
      0.75667     -1.94238     11.43902         0.006208     -0.003251      0.004046
      0.88084     -4.99813      8.30439        -0.030004     -0.030729      0.019417
      2.09076      0.23516      3.40702         0.003411      0.039879      0.232075
      4.92776      1.87752      6.46549        -0.013119     -0.016564      0.011814
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.74770520 eV

  ML energy  without entropy=     -319.74770520  ML energy(sigma->0) =     -319.74770520

      MLFF:  cpu time      0.0131: real time      0.0209
     LOOP+:  cpu time      0.0131: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.28153239 E(eV): -.31974771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      180  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.59344   -15.41904   -13.97153    -0.21180    -1.40598    -0.41496
  in kB     -31.05166   -30.70437   -27.82192    -0.42177    -2.79977    -0.82632
  external pressure =      -29.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.86 kB
  Total+kin.   -31.052     -30.704     -27.822      -0.422      -2.800      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12497      0.22749      6.49609         0.011892      0.002877     -0.213176
      0.33656     -4.06100      4.78542         0.133562      1.192239      0.113085
      1.11962     -2.58060      4.79770        -1.150389     -2.522705     -0.056481
      0.26572     -1.98253      5.14987         0.060835     -0.034034     -0.040225
      1.41970     -2.46522      3.74720        -0.057311     -0.099023      0.063593
      1.92386     -2.70474      5.53261        -0.125675     -0.096116     -0.041861
     -5.02556     -1.76331      9.71724         0.007193      0.020891      0.002477
     -4.20440     -3.37791      7.78842        -0.002671      0.007736     -0.007794
     -3.33857     -0.86311      7.87323        -0.012518      0.027335      0.013211
     -1.75666      0.13334      9.79163         0.001999      0.014396      0.000083
     -1.74362      1.34585      2.42609         0.004646      0.011424      0.002671
     -1.71971      1.12434      7.34772        -0.031172      0.031230      0.028878
     -1.04311      1.89669      4.89502        -0.008554     -0.001785     -0.001212
     -0.78915      3.52059      6.96772        -0.030819     -0.007324      0.005034
     -0.73984     -1.33969      7.78424        -0.007454     -0.019885     -0.015944
     -0.52598     -1.04422     11.90053         0.007330      0.003356      0.001427
     -4.41441      1.97892      9.65539         0.896833      0.759883      0.006919
      0.72629     -3.49351      7.68717         0.010851     -0.001143     -0.063147
      0.84623      5.57025      6.65797         0.005413     -0.004882     -0.009046
      0.77303      1.10433      3.06703        -0.000264      0.036612     -0.108838
      0.87987     -1.86749      9.83241        -0.007499     -0.002497     -0.000726
      0.87876      1.42907      6.69926        -0.010999      0.030686      0.090735
      1.47914     -4.91926      9.80380         0.011960      0.013207     -0.004732
      1.92753     -1.15002      7.53063        -0.005691     -0.033426     -0.033266
      1.96255     -0.46566      4.85500         0.162879      0.614394      0.067207
     -2.08991      1.05826     12.22255         0.007878      0.025659     -0.036951
     -5.85284     -1.32761      7.24046         0.003010      0.009287      0.001846
     -1.75129      5.95319      7.17136        -0.021237     -0.033485      0.048400
     -0.58688     -5.67666      8.26910         0.032883      0.076542     -0.200162
      3.69750      0.89809      6.61848         0.027762      0.018529      0.092577
      4.54349      3.39207      6.99061         0.009954      0.009061      0.001564
     -4.60359     -1.84059      8.14823        -0.003639     -0.014968      0.004887
     -1.87211     -0.25028      8.20105         0.013555     -0.007151     -0.003503
     -1.86735     -0.30642     11.36324         0.004888     -0.019262      0.011734
     -0.66480      5.03197      6.38682        -0.025418      0.021976      0.032789
     -0.60465      1.96094      6.47205         0.046107     -0.017203     -0.013101
     -0.56514      1.96720      3.34165         0.051296     -0.028844     -0.007749
      0.73177     -1.93459      8.22394         0.022069      0.026839      0.001176
      0.75667     -1.94238     11.43902         0.006227     -0.003258      0.004061
      0.88083     -4.99814      8.30439        -0.030065     -0.030811      0.019439
      2.09076      0.23516      3.40706         0.003464      0.040233      0.232241
      4.92775      1.87752      6.46550        -0.013113     -0.016590      0.011879
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.75192807 eV

  ML energy  without entropy=     -319.75192807  ML energy(sigma->0) =     -319.75192807

      MLFF:  cpu time      0.0122: real time      0.0236
     LOOP+:  cpu time      0.0122: real time      0.0236

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.28283126 E(eV): -.31975193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      181  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.59736   -15.42314   -13.97306    -0.21523    -1.40703    -0.41496
  in kB     -31.05947   -30.71254   -27.82496    -0.42859    -2.80187    -0.82633
  external pressure =      -29.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.87 kB
  Total+kin.   -31.059     -30.712     -27.825      -0.428      -2.802      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12497      0.22749      6.49605         0.012030      0.003204     -0.213306
      0.33662     -4.06054      4.78546         0.133524      1.195946      0.113168
      1.11917     -2.58158      4.79768        -1.153254     -2.528781     -0.056582
      0.26582     -1.98259      5.14980         0.061310     -0.034537     -0.040492
      1.41961     -2.46538      3.74730        -0.057666     -0.099720      0.064073
      1.92367     -2.70489      5.53254        -0.126388     -0.096681     -0.042163
     -5.02556     -1.76330      9.71724         0.007208      0.020960      0.002510
     -4.20440     -3.37791      7.78841        -0.002678      0.007750     -0.007820
     -3.33858     -0.86310      7.87324        -0.012538      0.027326      0.013202
     -1.75666      0.13334      9.79163         0.002079      0.014385      0.000088
     -1.74362      1.34586      2.42609         0.004671      0.011451      0.002681
     -1.71972      1.12435      7.34772        -0.031227      0.031334      0.028945
     -1.04311      1.89669      4.89502        -0.008554     -0.001828     -0.001221
     -0.78916      3.52059      6.96772        -0.030943     -0.007329      0.005053
     -0.73984     -1.33970      7.78424        -0.007475     -0.019960     -0.016023
     -0.52598     -1.04422     11.90053         0.007352      0.003363      0.001434
     -4.41414      1.97914      9.65540         0.900091      0.762653      0.007072
      0.72630     -3.49351      7.68715         0.010912     -0.001138     -0.063398
      0.84623      5.57025      6.65797         0.005416     -0.004918     -0.009052
      0.77303      1.10434      3.06700        -0.000223      0.036675     -0.109125
      0.87987     -1.86749      9.83241        -0.007530     -0.002507     -0.000741
      0.87875      1.42908      6.69929        -0.011020      0.030749      0.091007
      1.47914     -4.91925      9.80380         0.011974      0.013240     -0.004735
      1.92752     -1.15003      7.53062        -0.005740     -0.033570     -0.033534
      1.96260     -0.46548      4.85501         0.162789      0.614842      0.067452
     -2.08991      1.05827     12.22254         0.007928      0.025763     -0.037046
     -5.85284     -1.32761      7.24046         0.003018      0.009307      0.001848
     -1.75130      5.95318      7.17137        -0.021315     -0.033653      0.048733
     -0.58687     -5.67664      8.26904         0.032896      0.076698     -0.200695
      3.69751      0.89810      6.61851         0.027838      0.018573      0.092870
      4.54349      3.39207      6.99061         0.009987      0.009080      0.001571
     -4.60359     -1.84059      8.14823        -0.003660     -0.014998      0.004924
     -1.87211     -0.25028      8.20105         0.013560     -0.007095     -0.003482
     -1.86735     -0.30642     11.36324         0.004867     -0.019235      0.011728
     -0.66480      5.03198      6.38683        -0.025522      0.022065      0.032900
     -0.60464      1.96094      6.47204         0.046193     -0.017211     -0.013091
     -0.56514      1.96720      3.34165         0.051434     -0.028918     -0.007784
      0.73177     -1.93459      8.22394         0.022127      0.026899      0.001154
      0.75667     -1.94238     11.43902         0.006245     -0.003265      0.004075
      0.88083     -4.99814      8.30440        -0.030124     -0.030890      0.019458
      2.09076      0.23517      3.40710         0.003517      0.040589      0.232398
      4.92775      1.87751      6.46550        -0.013106     -0.016616      0.011944
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.75615783 eV

  ML energy  without entropy=     -319.75615783  ML energy(sigma->0) =     -319.75615783

      MLFF:  cpu time      0.0128: real time      0.0303
     LOOP+:  cpu time      0.0128: real time      0.0303

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.28412904 E(eV): -.31975616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      182  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.60122   -15.42718   -13.97458    -0.21856    -1.40806    -0.41497
  in kB     -31.06716   -30.72058   -27.82798    -0.43523    -2.80392    -0.82633
  external pressure =      -29.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.87 kB
  Total+kin.   -31.067     -30.720     -27.828      -0.435      -2.804      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12497      0.22749      6.49601         0.012167      0.003532     -0.213428
      0.33667     -4.06007      4.78551         0.133468      1.199589      0.113245
      1.11872     -2.58257      4.79766        -1.156056     -2.534736     -0.056677
      0.26592     -1.98264      5.14974         0.061783     -0.035042     -0.040759
      1.41952     -2.46553      3.74739        -0.058020     -0.100418      0.064549
      1.92347     -2.70504      5.53248        -0.127097     -0.097248     -0.042461
     -5.02556     -1.76330      9.71724         0.007222      0.021027      0.002543
     -4.20440     -3.37791      7.78841        -0.002685      0.007765     -0.007846
     -3.33858     -0.86309      7.87324        -0.012558      0.027316      0.013193
     -1.75666      0.13335      9.79163         0.002160      0.014373      0.000092
     -1.74362      1.34586      2.42610         0.004697      0.011477      0.002692
     -1.71973      1.12436      7.34773        -0.031280      0.031436      0.029011
     -1.04311      1.89669      4.89502        -0.008554     -0.001872     -0.001229
     -0.78916      3.52059      6.96772        -0.031067     -0.007333      0.005071
     -0.73984     -1.33970      7.78424        -0.007496     -0.020034     -0.016101
     -0.52598     -1.04422     11.90053         0.007374      0.003371      0.001442
     -4.41388      1.97936      9.65540         0.903316      0.765392      0.007227
      0.72630     -3.49351      7.68714         0.010973     -0.001132     -0.063648
      0.84623      5.57025      6.65797         0.005419     -0.004955     -0.009057
      0.77303      1.10435      3.06697        -0.000182      0.036737     -0.109410
      0.87986     -1.86749      9.83241        -0.007561     -0.002517     -0.000755
      0.87875      1.42908      6.69932        -0.011042      0.030811      0.091277
      1.47915     -4.91925      9.80379         0.011987      0.013272     -0.004737
      1.92752     -1.15004      7.53061        -0.005789     -0.033714     -0.033803
      1.96265     -0.46530      4.85503         0.162688      0.615261      0.067695
     -2.08990      1.05827     12.22253         0.007979      0.025867     -0.037139
     -5.85284     -1.32761      7.24046         0.003025      0.009327      0.001849
     -1.75130      5.95317      7.17138        -0.021392     -0.033821      0.049068
     -0.58686     -5.67662      8.26899         0.032906      0.076851     -0.201222
      3.69752      0.89811      6.61854         0.027913      0.018616      0.093161
      4.54350      3.39207      6.99061         0.010020      0.009099      0.001577
     -4.60359     -1.84059      8.14823        -0.003681     -0.015027      0.004963
     -1.87210     -0.25028      8.20105         0.013565     -0.007037     -0.003459
     -1.86735     -0.30643     11.36324         0.004844     -0.019198      0.011719
     -0.66481      5.03198      6.38683        -0.025626      0.022154      0.033011
     -0.60463      1.96094      6.47204         0.046276     -0.017219     -0.013081
     -0.56513      1.96719      3.34165         0.051570     -0.028992     -0.007819
      0.73178     -1.93458      8.22394         0.022185      0.026958      0.001132
      0.75668     -1.94238     11.43902         0.006263     -0.003271      0.004089
      0.88082     -4.99815      8.30440        -0.030183     -0.030968      0.019476
      2.09076      0.23518      3.40713         0.003571      0.040945      0.232545
      4.92775      1.87751      6.46550        -0.013099     -0.016641      0.012008
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.76039428 eV

  ML energy  without entropy=     -319.76039428  ML energy(sigma->0) =     -319.76039428

      MLFF:  cpu time      0.0167: real time      0.0175
     LOOP+:  cpu time      0.0167: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.28542574 E(eV): -.31976039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      183  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.60502   -15.43116   -13.97608    -0.22180    -1.40908    -0.41496
  in kB     -31.07473   -30.72850   -27.83097    -0.44168    -2.80593    -0.82633
  external pressure =      -29.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.88 kB
  Total+kin.   -31.075     -30.728     -27.831      -0.441      -2.806      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12497      0.22749      6.49598         0.012305      0.003863     -0.213542
      0.33672     -4.05961      4.78555         0.133393      1.203168      0.113315
      1.11827     -2.58355      4.79764        -1.158796     -2.540572     -0.056766
      0.26601     -1.98270      5.14968         0.062253     -0.035550     -0.041025
      1.41943     -2.46569      3.74750        -0.058374     -0.101117      0.065023
      1.92327     -2.70519      5.53241        -0.127804     -0.097816     -0.042758
     -5.02555     -1.76329      9.71724         0.007235      0.021094      0.002577
     -4.20440     -3.37791      7.78841        -0.002693      0.007779     -0.007872
     -3.33859     -0.86308      7.87324        -0.012577      0.027304      0.013183
     -1.75666      0.13335      9.79163         0.002241      0.014360      0.000096
     -1.74362      1.34586      2.42610         0.004722      0.011503      0.002703
     -1.71973      1.12437      7.34774        -0.031333      0.031537      0.029076
     -1.04311      1.89669      4.89502        -0.008553     -0.001916     -0.001238
     -0.78917      3.52059      6.96772        -0.031189     -0.007337      0.005089
     -0.73984     -1.33971      7.78423        -0.007517     -0.020108     -0.016180
     -0.52597     -1.04422     11.90053         0.007395      0.003378      0.001449
     -4.41362      1.97959      9.65540         0.906507      0.768099      0.007381
      0.72630     -3.49351      7.68712         0.011034     -0.001125     -0.063896
      0.84623      5.57025      6.65796         0.005421     -0.004992     -0.009063
      0.77303      1.10436      3.06694        -0.000141      0.036798     -0.109693
      0.87986     -1.86749      9.83241        -0.007591     -0.002527     -0.000770
      0.87875      1.42909      6.69934        -0.011062      0.030871      0.091546
      1.47915     -4.91925      9.80379         0.011999      0.013304     -0.004739
      1.92752     -1.15005      7.53060        -0.005838     -0.033856     -0.034072
      1.96269     -0.46512      4.85505         0.162578      0.615652      0.067936
     -2.08990      1.05828     12.22252         0.008030      0.025971     -0.037232
     -5.85284     -1.32760      7.24046         0.003033      0.009347      0.001850
     -1.75131      5.95316      7.17140        -0.021469     -0.033989      0.049403
     -0.58685     -5.67659      8.26893         0.032914      0.077002     -0.201745
      3.69752      0.89811      6.61857         0.027987      0.018658      0.093450
      4.54350      3.39207      6.99061         0.010053      0.009118      0.001584
     -4.60359     -1.84059      8.14823        -0.003701     -0.015055      0.005001
     -1.87210     -0.25028      8.20105         0.013568     -0.006977     -0.003437
     -1.86735     -0.30643     11.36324         0.004818     -0.019150      0.011705
     -0.66481      5.03198      6.38684        -0.025729      0.022242      0.033121
     -0.60462      1.96094      6.47204         0.046358     -0.017226     -0.013069
     -0.56512      1.96719      3.34165         0.051705     -0.029064     -0.007854
      0.73178     -1.93458      8.22395         0.022242      0.027016      0.001109
      0.75668     -1.94238     11.43903         0.006281     -0.003278      0.004103
      0.88082     -4.99815      8.30440        -0.030241     -0.031045      0.019492
      2.09077      0.23518      3.40717         0.003624      0.041302      0.232682
      4.92775      1.87751      6.46550        -0.013090     -0.016665      0.012073
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.76463723 eV

  ML energy  without entropy=     -319.76463723  ML energy(sigma->0) =     -319.76463723

      MLFF:  cpu time      0.0152: real time      0.0154
     LOOP+:  cpu time      0.0152: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.28672139 E(eV): -.31976464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      184  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.60876   -15.43506   -13.97757    -0.22495    -1.41007    -0.41496
  in kB     -31.08218   -30.73628   -27.83394    -0.44794    -2.80790    -0.82632
  external pressure =      -29.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.88 kB
  Total+kin.   -31.082     -30.736     -27.834      -0.448      -2.808      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12498      0.22749      6.49594         0.012443      0.004196     -0.213647
      0.33677     -4.05914      4.78559         0.133301      1.206682      0.113380
      1.11783     -2.58453      4.79762        -1.161471     -2.546286     -0.056849
      0.26611     -1.98275      5.14961         0.062722     -0.036059     -0.041290
      1.41934     -2.46585      3.74760        -0.058725     -0.101817      0.065495
      1.92308     -2.70534      5.53235        -0.128507     -0.098385     -0.043051
     -5.02555     -1.76328      9.71724         0.007249      0.021160      0.002610
     -4.20440     -3.37790      7.78841        -0.002700      0.007793     -0.007897
     -3.33859     -0.86308      7.87325        -0.012595      0.027290      0.013172
     -1.75666      0.13336      9.79163         0.002323      0.014346      0.000101
     -1.74361      1.34587      2.42610         0.004747      0.011529      0.002714
     -1.71974      1.12438      7.34775        -0.031384      0.031638      0.029139
     -1.04312      1.89669      4.89502        -0.008552     -0.001960     -0.001247
     -0.78918      3.52059      6.96772        -0.031312     -0.007340      0.005107
     -0.73985     -1.33971      7.78423        -0.007537     -0.020181     -0.016258
     -0.52597     -1.04422     11.90053         0.007416      0.003386      0.001456
     -4.41336      1.97981      9.65540         0.909664      0.770773      0.007537
      0.72631     -3.49351      7.68710         0.011096     -0.001118     -0.064143
      0.84623      5.57025      6.65796         0.005424     -0.005030     -0.009067
      0.77303      1.10437      3.06691        -0.000099      0.036857     -0.109972
      0.87986     -1.86749      9.83241        -0.007622     -0.002537     -0.000784
      0.87874      1.42910      6.69937        -0.011083      0.030931      0.091812
      1.47915     -4.91924      9.80379         0.012011      0.013335     -0.004741
      1.92752     -1.15006      7.53059        -0.005887     -0.033999     -0.034342
      1.96274     -0.46495      4.85507         0.162458      0.616014      0.068175
     -2.08990      1.05829     12.22250         0.008081      0.026074     -0.037323
     -5.85284     -1.32760      7.24046         0.003041      0.009366      0.001851
     -1.75132      5.95315      7.17141        -0.021545     -0.034157      0.049740
     -0.58684     -5.67657      8.26887         0.032921      0.077149     -0.202261
      3.69753      0.89812      6.61859         0.028060      0.018700      0.093737
      4.54350      3.39208      6.99061         0.010085      0.009137      0.001591
     -4.60359     -1.84060      8.14823        -0.003722     -0.015081      0.005040
     -1.87210     -0.25028      8.20105         0.013571     -0.006917     -0.003414
     -1.86735     -0.30643     11.36325         0.004789     -0.019093      0.011688
     -0.66482      5.03199      6.38684        -0.025833      0.022331      0.033231
     -0.60462      1.96093      6.47204         0.046437     -0.017232     -0.013056
     -0.56511      1.96718      3.34165         0.051839     -0.029136     -0.007888
      0.73178     -1.93457      8.22395         0.022298      0.027073      0.001086
      0.75668     -1.94238     11.43903         0.006299     -0.003284      0.004118
      0.88081     -4.99816      8.30441        -0.030298     -0.031120      0.019506
      2.09077      0.23519      3.40721         0.003678      0.041660      0.232810
      4.92775      1.87750      6.46550        -0.013081     -0.016689      0.012138
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.76888646 eV

  ML energy  without entropy=     -319.76888646  ML energy(sigma->0) =     -319.76888646

      MLFF:  cpu time      0.0126: real time      0.0129
     LOOP+:  cpu time      0.0126: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.28801597 E(eV): -.31976889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      185  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.61244   -15.43890   -13.97905    -0.22799    -1.41103    -0.41495
  in kB     -31.08950   -30.74393   -27.83689    -0.45400    -2.80983    -0.82631
  external pressure =      -29.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.89 kB
  Total+kin.   -31.089     -30.743     -27.837      -0.454      -2.810      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12498      0.22749      6.49590         0.012582      0.004530     -0.213743
      0.33682     -4.05868      4.78564         0.133189      1.210129      0.113438
      1.11738     -2.58551      4.79759        -1.164082     -2.551876     -0.056927
      0.26620     -1.98281      5.14955         0.063189     -0.036571     -0.041554
      1.41925     -2.46600      3.74770        -0.059076     -0.102519      0.065963
      1.92288     -2.70549      5.53228        -0.129207     -0.098955     -0.043341
     -5.02555     -1.76328      9.71724         0.007262      0.021226      0.002644
     -4.20440     -3.37790      7.78840        -0.002707      0.007807     -0.007922
     -3.33859     -0.86307      7.87325        -0.012613      0.027275      0.013160
     -1.75666      0.13336      9.79163         0.002405      0.014332      0.000105
     -1.74361      1.34587      2.42610         0.004772      0.011555      0.002725
     -1.71975      1.12439      7.34776        -0.031434      0.031739      0.029202
     -1.04312      1.89669      4.89502        -0.008550     -0.002005     -0.001255
     -0.78919      3.52058      6.96773        -0.031434     -0.007343      0.005125
     -0.73985     -1.33972      7.78422        -0.007558     -0.020254     -0.016335
     -0.52597     -1.04422     11.90053         0.007437      0.003393      0.001463
     -4.41309      1.98003      9.65541         0.912787      0.773415      0.007692
      0.72631     -3.49351      7.68708         0.011158     -0.001110     -0.064389
      0.84623      5.57024      6.65796         0.005426     -0.005068     -0.009071
      0.77303      1.10438      3.06687        -0.000057      0.036915     -0.110250
      0.87986     -1.86750      9.83241        -0.007652     -0.002547     -0.000799
      0.87874      1.42911      6.69939        -0.011102      0.030990      0.092077
      1.47916     -4.91924      9.80379         0.012022      0.013367     -0.004743
      1.92752     -1.15007      7.53058        -0.005936     -0.034140     -0.034613
      1.96279     -0.46477      4.85509         0.162329      0.616347      0.068412
     -2.08990      1.05830     12.22249         0.008133      0.026177     -0.037413
     -5.85284     -1.32760      7.24046         0.003048      0.009385      0.001851
     -1.75132      5.95314      7.17143        -0.021621     -0.034324      0.050077
     -0.58683     -5.67655      8.26881         0.032925      0.077294     -0.202772
      3.69754      0.89812      6.61862         0.028132      0.018741      0.094023
      4.54350      3.39208      6.99061         0.010117      0.009155      0.001598
     -4.60359     -1.84060      8.14823        -0.003743     -0.015106      0.005079
     -1.87210     -0.25028      8.20105         0.013573     -0.006854     -0.003390
     -1.86735     -0.30644     11.36325         0.004758     -0.019025      0.011666
     -0.66482      5.03199      6.38685        -0.025936      0.022420      0.033340
     -0.60461      1.96093      6.47204         0.046515     -0.017237     -0.013042
     -0.56510      1.96718      3.34164         0.051971     -0.029206     -0.007923
      0.73179     -1.93457      8.22395         0.022353      0.027129      0.001063
      0.75668     -1.94238     11.43903         0.006317     -0.003290      0.004132
      0.88081     -4.99816      8.30441        -0.030354     -0.031194      0.019517
      2.09077      0.23520      3.40725         0.003732      0.042018      0.232928
      4.92774      1.87750      6.46551        -0.013071     -0.016712      0.012203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.77314185 eV

  ML energy  without entropy=     -319.77314185  ML energy(sigma->0) =     -319.77314185

      MLFF:  cpu time      0.0099: real time      0.0181
     LOOP+:  cpu time      0.0099: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.28930953 E(eV): -.31977314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      186  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.61605   -15.44266   -13.98052    -0.23094    -1.41199    -0.41494
  in kB     -31.09669   -30.75142   -27.83980    -0.45987    -2.81173    -0.82629
  external pressure =      -29.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.90 kB
  Total+kin.   -31.097     -30.751     -27.840      -0.460      -2.812      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12498      0.22749      6.49587         0.012720      0.004866     -0.213831
      0.33687     -4.05821      4.78568         0.133059      1.213510      0.113491
      1.11693     -2.58649      4.79757        -1.166628     -2.557341     -0.056999
      0.26630     -1.98286      5.14949         0.063654     -0.037086     -0.041817
      1.41916     -2.46616      3.74780        -0.059426     -0.103221      0.066428
      1.92268     -2.70564      5.53221        -0.129903     -0.099526     -0.043629
     -5.02555     -1.76327      9.71724         0.007274      0.021290      0.002678
     -4.20440     -3.37790      7.78840        -0.002715      0.007821     -0.007947
     -3.33860     -0.86306      7.87325        -0.012631      0.027258      0.013148
     -1.75666      0.13336      9.79163         0.002488      0.014316      0.000109
     -1.74361      1.34587      2.42610         0.004797      0.011580      0.002736
     -1.71976      1.12439      7.34777        -0.031482      0.031838      0.029264
     -1.04312      1.89669      4.89502        -0.008547     -0.002050     -0.001264
     -0.78920      3.52058      6.96773        -0.031556     -0.007345      0.005143
     -0.73985     -1.33973      7.78422        -0.007578     -0.020326     -0.016413
     -0.52597     -1.04422     11.90053         0.007457      0.003401      0.001470
     -4.41283      1.98025      9.65541         0.915875      0.776022      0.007848
      0.72631     -3.49351      7.68706         0.011220     -0.001102     -0.064632
      0.84624      5.57024      6.65796         0.005428     -0.005106     -0.009075
      0.77303      1.10439      3.06684        -0.000014      0.036972     -0.110525
      0.87985     -1.86750      9.83241        -0.007683     -0.002557     -0.000813
      0.87874      1.42912      6.69942        -0.011121      0.031048      0.092340
      1.47916     -4.91924      9.80379         0.012033      0.013397     -0.004745
      1.92752     -1.15008      7.53057        -0.005985     -0.034281     -0.034885
      1.96283     -0.46459      4.85511         0.162190      0.616651      0.068647
     -2.08989      1.05830     12.22248         0.008185      0.026279     -0.037502
     -5.85284     -1.32759      7.24046         0.003055      0.009403      0.001852
     -1.75133      5.95313      7.17144        -0.021697     -0.034491      0.050415
     -0.58682     -5.67653      8.26875         0.032928      0.077436     -0.203278
      3.69755      0.89813      6.61865         0.028203      0.018781      0.094307
      4.54351      3.39208      6.99061         0.010149      0.009174      0.001605
     -4.60359     -1.84060      8.14823        -0.003763     -0.015131      0.005118
     -1.87210     -0.25028      8.20105         0.013573     -0.006791     -0.003366
     -1.86735     -0.30644     11.36325         0.004725     -0.018949      0.011641
     -0.66482      5.03200      6.38685        -0.026040      0.022510      0.033450
     -0.60460      1.96093      6.47203         0.046591     -0.017241     -0.013027
     -0.56509      1.96717      3.34164         0.052102     -0.029276     -0.007958
      0.73179     -1.93456      8.22395         0.022408      0.027184      0.001039
      0.75668     -1.94239     11.43903         0.006335     -0.003296      0.004146
      0.88080     -4.99817      8.30441        -0.030409     -0.031266      0.019527
      2.09077      0.23520      3.40729         0.003787      0.042378      0.233037
      4.92774      1.87750      6.46551        -0.013061     -0.016735      0.012267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.77740319 eV

  ML energy  without entropy=     -319.77740319  ML energy(sigma->0) =     -319.77740319

      MLFF:  cpu time      0.0098: real time      0.0151
     LOOP+:  cpu time      0.0098: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.29060207 E(eV): -.31977740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      187  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.61960   -15.44631   -13.98196    -0.23380    -1.41293    -0.41493
  in kB     -31.10376   -30.75869   -27.84268    -0.46556    -2.81361    -0.82625
  external pressure =      -29.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.90 kB
  Total+kin.   -31.104     -30.758     -27.843      -0.465      -2.814      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12498      0.22749      6.49583         0.012859      0.005204     -0.213910
      0.33693     -4.05775      4.78573         0.132910      1.216823      0.113537
      1.11649     -2.58747      4.79755        -1.169112     -2.562673     -0.057070
      0.26640     -1.98292      5.14942         0.064116     -0.037602     -0.042079
      1.41907     -2.46632      3.74790        -0.059774     -0.103924      0.066891
      1.92248     -2.70580      5.53215        -0.130596     -0.100098     -0.043914
     -5.02555     -1.76327      9.71725         0.007287      0.021354      0.002712
     -4.20440     -3.37790      7.78840        -0.002722      0.007834     -0.007972
     -3.33860     -0.86305      7.87326        -0.012648      0.027240      0.013135
     -1.75666      0.13337      9.79163         0.002571      0.014300      0.000113
     -1.74361      1.34588      2.42610         0.004822      0.011605      0.002747
     -1.71977      1.12440      7.34777        -0.031529      0.031937      0.029325
     -1.04312      1.89669      4.89502        -0.008544     -0.002096     -0.001273
     -0.78921      3.52058      6.96773        -0.031677     -0.007347      0.005160
     -0.73985     -1.33973      7.78421        -0.007598     -0.020397     -0.016490
     -0.52597     -1.04422     11.90053         0.007477      0.003408      0.001477
     -4.41257      1.98048      9.65541         0.918928      0.778596      0.008005
      0.72632     -3.49351      7.68704         0.011283     -0.001093     -0.064874
      0.84624      5.57024      6.65795         0.005430     -0.005145     -0.009078
      0.77303      1.10440      3.06681         0.000029      0.037027     -0.110797
      0.87985     -1.86750      9.83241        -0.007713     -0.002567     -0.000828
      0.87873      1.42913      6.69945        -0.011140      0.031105      0.092602
      1.47916     -4.91923      9.80379         0.012043      0.013428     -0.004746
      1.92751     -1.15009      7.53056        -0.006034     -0.034421     -0.035157
      1.96288     -0.46441      4.85513         0.162042      0.616927      0.068880
     -2.08989      1.05831     12.22247         0.008237      0.026382     -0.037590
     -5.85284     -1.32759      7.24046         0.003063      0.009422      0.001852
     -1.75134      5.95312      7.17146        -0.021773     -0.034658      0.050755
     -0.58681     -5.67651      8.26869         0.032929      0.077575     -0.203779
      3.69756      0.89813      6.61867         0.028274      0.018821      0.094590
      4.54351      3.39208      6.99061         0.010181      0.009191      0.001611
     -4.60360     -1.84060      8.14823        -0.003783     -0.015154      0.005158
     -1.87209     -0.25029      8.20105         0.013573     -0.006726     -0.003341
     -1.86735     -0.30644     11.36325         0.004691     -0.018872      0.011616
     -0.66483      5.03200      6.38686        -0.026143      0.022599      0.033559
     -0.60459      1.96092      6.47203         0.046665     -0.017244     -0.013011
     -0.56508      1.96717      3.34164         0.052232     -0.029344     -0.007993
      0.73180     -1.93456      8.22395         0.022463      0.027238      0.001015
      0.75668     -1.94239     11.43903         0.006352     -0.003302      0.004159
      0.88080     -4.99817      8.30442        -0.030462     -0.031337      0.019535
      2.09077      0.23521      3.40733         0.003842      0.042738      0.233136
      4.92774      1.87750      6.46551        -0.013049     -0.016756      0.012332
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.78167033 eV

  ML energy  without entropy=     -319.78167033  ML energy(sigma->0) =     -319.78167033

      MLFF:  cpu time      0.0098: real time      0.0193
     LOOP+:  cpu time      0.0098: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.29189362 E(eV): -.31978167E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      188  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.62308   -15.44984   -13.98339    -0.23656    -1.41388    -0.41490
  in kB     -31.11068   -30.76570   -27.84552    -0.47107    -2.81549    -0.82621
  external pressure =      -29.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.91 kB
  Total+kin.   -31.111     -30.765     -27.846      -0.471      -2.815      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12498      0.22749      6.49579         0.012998      0.005544     -0.213981
      0.33698     -4.05728      4.78577         0.132742      1.220068      0.113578
      1.11604     -2.58845      4.79753        -1.171531     -2.567867     -0.057139
      0.26650     -1.98297      5.14936         0.064577     -0.038121     -0.042341
      1.41897     -2.46648      3.74800        -0.060121     -0.104627      0.067350
      1.92228     -2.70595      5.53208        -0.131286     -0.100671     -0.044195
     -5.02554     -1.76326      9.71725         0.007299      0.021417      0.002747
     -4.20441     -3.37789      7.78840        -0.002730      0.007847     -0.007996
     -3.33860     -0.86304      7.87326        -0.012665      0.027221      0.013121
     -1.75666      0.13337      9.79163         0.002654      0.014284      0.000117
     -1.74361      1.34588      2.42610         0.004847      0.011630      0.002757
     -1.71978      1.12441      7.34778        -0.031575      0.032034      0.029385
     -1.04313      1.89669      4.89502        -0.008540     -0.002142     -0.001282
     -0.78922      3.52058      6.96773        -0.031797     -0.007348      0.005178
     -0.73985     -1.33974      7.78421        -0.007618     -0.020467     -0.016566
     -0.52596     -1.04422     11.90053         0.007497      0.003415      0.001484
     -4.41230      1.98070      9.65541         0.921946      0.781135      0.008161
      0.72632     -3.49351      7.68702         0.011346     -0.001084     -0.065115
      0.84624      5.57024      6.65795         0.005432     -0.005184     -0.009081
      0.77303      1.10441      3.06678         0.000072      0.037082     -0.111067
      0.87985     -1.86750      9.83241        -0.007743     -0.002577     -0.000843
      0.87873      1.42914      6.69947        -0.011158      0.031161      0.092861
      1.47917     -4.91923      9.80379         0.012053      0.013458     -0.004747
      1.92751     -1.15010      7.53055        -0.006084     -0.034560     -0.035429
      1.96293     -0.46424      4.85515         0.161884      0.617174      0.069111
     -2.08989      1.05832     12.22246         0.008289      0.026484     -0.037676
     -5.85283     -1.32759      7.24046         0.003070      0.009439      0.001853
     -1.75134      5.95311      7.17147        -0.021848     -0.034824      0.051095
     -0.58680     -5.67648      8.26863         0.032928      0.077712     -0.204274
      3.69756      0.89814      6.61870         0.028343      0.018860      0.094870
      4.54351      3.39209      6.99061         0.010213      0.009209      0.001618
     -4.60360     -1.84061      8.14823        -0.003804     -0.015175      0.005198
     -1.87209     -0.25029      8.20104         0.013573     -0.006660     -0.003317
     -1.86735     -0.30645     11.36325         0.004658     -0.018797      0.011591
     -0.66483      5.03200      6.38687        -0.026247      0.022688      0.033667
     -0.60459      1.96092      6.47203         0.046737     -0.017246     -0.012993
     -0.56508      1.96716      3.34164         0.052360     -0.029412     -0.008028
      0.73180     -1.93455      8.22395         0.022516      0.027291      0.000990
      0.75668     -1.94239     11.43903         0.006369     -0.003307      0.004173
      0.88079     -4.99818      8.30442        -0.030515     -0.031406      0.019541
      2.09077      0.23522      3.40736         0.003897      0.043099      0.233225
      4.92774      1.87749      6.46551        -0.013037     -0.016777      0.012397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.78594305 eV

  ML energy  without entropy=     -319.78594305  ML energy(sigma->0) =     -319.78594305

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.29318418 E(eV): -.31978594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      189  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.62649   -15.45324   -13.98480    -0.23924    -1.41482    -0.41487
  in kB     -31.11748   -30.77247   -27.84832    -0.47640    -2.81736    -0.82615
  external pressure =      -29.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.91 kB
  Total+kin.   -31.117     -30.772     -27.848      -0.476      -2.817      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12499      0.22749      6.49576         0.013137      0.005886     -0.214044
      0.33703     -4.05682      4.78581         0.132554      1.223244      0.113613
      1.11559     -2.58942      4.79751        -1.173887     -2.572923     -0.057206
      0.26659     -1.98303      5.14929         0.065035     -0.038641     -0.042601
      1.41888     -2.46663      3.74810        -0.060467     -0.105332      0.067807
      1.92208     -2.70610      5.53201        -0.131972     -0.101245     -0.044473
     -5.02554     -1.76325      9.71725         0.007310      0.021480      0.002782
     -4.20441     -3.37789      7.78840        -0.002737      0.007860     -0.008021
     -3.33861     -0.86304      7.87327        -0.012681      0.027200      0.013107
     -1.75666      0.13338      9.79163         0.002738      0.014266      0.000121
     -1.74361      1.34588      2.42610         0.004872      0.011654      0.002768
     -1.71979      1.12442      7.34779        -0.031620      0.032131      0.029444
     -1.04313      1.89669      4.89502        -0.008536     -0.002189     -0.001291
     -0.78923      3.52058      6.96773        -0.031917     -0.007348      0.005195
     -0.73986     -1.33974      7.78420        -0.007638     -0.020537     -0.016643
     -0.52596     -1.04422     11.90053         0.007516      0.003423      0.001491
     -4.41204      1.98092      9.65541         0.924927      0.783639      0.008319
      0.72632     -3.49351      7.68701         0.011409     -0.001074     -0.065354
      0.84624      5.57024      6.65795         0.005433     -0.005223     -0.009083
      0.77303      1.10442      3.06675         0.000116      0.037134     -0.111335
      0.87985     -1.86750      9.83241        -0.007772     -0.002587     -0.000858
      0.87873      1.42915      6.69950        -0.011176      0.031216      0.093119
      1.47917     -4.91922      9.80378         0.012062      0.013487     -0.004748
      1.92751     -1.15011      7.53054        -0.006133     -0.034699     -0.035703
      1.96297     -0.46406      4.85517         0.161717      0.617393      0.069341
     -2.08989      1.05833     12.22245         0.008342      0.026586     -0.037761
     -5.85283     -1.32759      7.24047         0.003077      0.009457      0.001853
     -1.75135      5.95310      7.17148        -0.021923     -0.034991      0.051436
     -0.58679     -5.67646      8.26858         0.032925      0.077846     -0.204763
      3.69757      0.89814      6.61873         0.028411      0.018898      0.095149
      4.54352      3.39209      6.99061         0.010245      0.009226      0.001625
     -4.60360     -1.84061      8.14823        -0.003824     -0.015196      0.005238
     -1.87209     -0.25029      8.20104         0.013571     -0.006592     -0.003291
     -1.86735     -0.30645     11.36326         0.004624     -0.018722      0.011566
     -0.66484      5.03201      6.38687        -0.026350      0.022778      0.033776
     -0.60458      1.96092      6.47203         0.046808     -0.017247     -0.012974
     -0.56507      1.96716      3.34164         0.052487     -0.029478     -0.008063
      0.73180     -1.93455      8.22395         0.022569      0.027343      0.000965
      0.75668     -1.94239     11.43903         0.006386     -0.003312      0.004187
      0.88079     -4.99818      8.30442        -0.030567     -0.031473      0.019544
      2.09077      0.23523      3.40740         0.003952      0.043461      0.233305
      4.92773      1.87749      6.46551        -0.013024     -0.016797      0.012462
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.79022119 eV

  ML energy  without entropy=     -319.79022119  ML energy(sigma->0) =     -319.79022119

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.29447377 E(eV): -.31979022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      190  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.62983   -15.45651   -13.98618    -0.24182    -1.41575    -0.41483
  in kB     -31.12413   -30.77899   -27.85109    -0.48154    -2.81923    -0.82607
  external pressure =      -29.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.92 kB
  Total+kin.   -31.124     -30.779     -27.851      -0.481      -2.819      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12499      0.22749      6.49572         0.013277      0.006229     -0.214098
      0.33708     -4.05636      4.78586         0.132347      1.226350      0.113641
      1.11515     -2.59040      4.79749        -1.176178     -2.577841     -0.057272
      0.26669     -1.98309      5.14923         0.065491     -0.039164     -0.042860
      1.41879     -2.46679      3.74821        -0.060811     -0.106037      0.068260
      1.92188     -2.70626      5.53195        -0.132655     -0.101821     -0.044749
     -5.02554     -1.76325      9.71725         0.007321      0.021541      0.002817
     -4.20441     -3.37789      7.78839        -0.002744      0.007872     -0.008045
     -3.33861     -0.86303      7.87327        -0.012697      0.027177      0.013092
     -1.75666      0.13338      9.79163         0.002823      0.014247      0.000125
     -1.74361      1.34589      2.42610         0.004897      0.011678      0.002779
     -1.71980      1.12443      7.34780        -0.031664      0.032228      0.029501
     -1.04313      1.89668      4.89502        -0.008531     -0.002236     -0.001299
     -0.78924      3.52057      6.96773        -0.032037     -0.007348      0.005212
     -0.73986     -1.33975      7.78420        -0.007658     -0.020606     -0.016718
     -0.52596     -1.04422     11.90053         0.007535      0.003430      0.001498
     -4.41178      1.98114      9.65542         0.927873      0.786108      0.008476
      0.72633     -3.49351      7.68699         0.011473     -0.001064     -0.065591
      0.84624      5.57024      6.65794         0.005435     -0.005262     -0.009085
      0.77303      1.10443      3.06671         0.000160      0.037186     -0.111600
      0.87985     -1.86750      9.83241        -0.007802     -0.002597     -0.000873
      0.87872      1.42916      6.69953        -0.011193      0.031270      0.093376
      1.47917     -4.91922      9.80378         0.012071      0.013516     -0.004749
      1.92751     -1.15012      7.53053        -0.006182     -0.034836     -0.035977
      1.96302     -0.46388      4.85519         0.161541      0.617584      0.069568
     -2.08988      1.05834     12.22244         0.008395      0.026687     -0.037844
     -5.85283     -1.32758      7.24047         0.003084      0.009474      0.001853
     -1.75135      5.95309      7.17150        -0.021998     -0.035157      0.051778
     -0.58678     -5.67644      8.26852         0.032920      0.077977     -0.205247
      3.69758      0.89815      6.61876         0.028479      0.018936      0.095426
      4.54352      3.39209      6.99061         0.010276      0.009243      0.001632
     -4.60360     -1.84061      8.14824        -0.003844     -0.015216      0.005279
     -1.87209     -0.25029      8.20104         0.013568     -0.006523     -0.003265
     -1.86735     -0.30645     11.36326         0.004589     -0.018648      0.011540
     -0.66484      5.03201      6.38688        -0.026453      0.022867      0.033884
     -0.60457      1.96092      6.47203         0.046876     -0.017247     -0.012954
     -0.56506      1.96715      3.34164         0.052613     -0.029544     -0.008098
      0.73181     -1.93455      8.22395         0.022621      0.027394      0.000939
      0.75668     -1.94239     11.43903         0.006403     -0.003317      0.004200
      0.88078     -4.99819      8.30443        -0.030617     -0.031539      0.019546
      2.09077      0.23523      3.40744         0.004007      0.043823      0.233376
      4.92773      1.87749      6.46552        -0.013010     -0.016817      0.012527
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.79450451 eV

  ML energy  without entropy=     -319.79450451  ML energy(sigma->0) =     -319.79450451

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.29576240 E(eV): -.31979450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      191  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.63310   -15.45965   -13.98755    -0.24431    -1.41669    -0.41479
  in kB     -31.13065   -30.78525   -27.85381    -0.48650    -2.82110    -0.82598
  external pressure =      -29.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.92 kB
  Total+kin.   -31.131     -30.785     -27.854      -0.486      -2.821      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12499      0.22750      6.49569         0.013417      0.006574     -0.214144
      0.33713     -4.05589      4.78590         0.132120      1.229386      0.113664
      1.11471     -2.59137      4.79746        -1.178403     -2.582619     -0.057336
      0.26679     -1.98315      5.14917         0.065945     -0.039689     -0.043118
      1.41870     -2.46695      3.74831        -0.061154     -0.106743      0.068710
      1.92168     -2.70641      5.53188        -0.133333     -0.102397     -0.045021
     -5.02554     -1.76324      9.71725         0.007332      0.021602      0.002852
     -4.20441     -3.37789      7.78839        -0.002752      0.007885     -0.008069
     -3.33861     -0.86302      7.87327        -0.012713      0.027153      0.013076
     -1.75666      0.13338      9.79163         0.002907      0.014228      0.000128
     -1.74360      1.34589      2.42610         0.004922      0.011702      0.002790
     -1.71981      1.12444      7.34781        -0.031706      0.032323      0.029558
     -1.04313      1.89668      4.89502        -0.008525     -0.002283     -0.001308
     -0.78925      3.52057      6.96773        -0.032156     -0.007347      0.005229
     -0.73986     -1.33976      7.78419        -0.007678     -0.020675     -0.016794
     -0.52596     -1.04421     11.90053         0.007554      0.003438      0.001504
     -4.41152      1.98137      9.65542         0.930781      0.788541      0.008634
      0.72633     -3.49351      7.68697         0.011537     -0.001053     -0.065826
      0.84624      5.57024      6.65794         0.005436     -0.005302     -0.009086
      0.77303      1.10444      3.06668         0.000204      0.037236     -0.111862
      0.87984     -1.86750      9.83241        -0.007832     -0.002607     -0.000888
      0.87872      1.42917      6.69955        -0.011210      0.031323      0.093630
      1.47918     -4.91922      9.80378         0.012079      0.013545     -0.004749
      1.92751     -1.15013      7.53052        -0.006232     -0.034974     -0.036252
      1.96306     -0.46371      4.85521         0.161355      0.617746      0.069793
     -2.08988      1.05834     12.22243         0.008449      0.026788     -0.037926
     -5.85283     -1.32758      7.24047         0.003091      0.009491      0.001853
     -1.75136      5.95308      7.17151        -0.022073     -0.035323      0.052121
     -0.58677     -5.67642      8.26846         0.032913      0.078105     -0.205726
      3.69759      0.89815      6.61878         0.028545      0.018973      0.095702
      4.54352      3.39209      6.99061         0.010307      0.009260      0.001638
     -4.60360     -1.84061      8.14824        -0.003864     -0.015234      0.005320
     -1.87208     -0.25029      8.20104         0.013565     -0.006452     -0.003239
     -1.86735     -0.30646     11.36326         0.004555     -0.018575      0.011515
     -0.66485      5.03201      6.38688        -0.026556      0.022957      0.033992
     -0.60456      1.96091      6.47202         0.046943     -0.017247     -0.012933
     -0.56505      1.96715      3.34164         0.052737     -0.029608     -0.008133
      0.73181     -1.93454      8.22395         0.022673      0.027444      0.000913
      0.75668     -1.94239     11.43903         0.006420     -0.003322      0.004214
      0.88078     -4.99819      8.30443        -0.030667     -0.031604      0.019546
      2.09077      0.23524      3.40748         0.004063      0.044186      0.233437
      4.92773      1.87748      6.46552        -0.012995     -0.016836      0.012592
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.79879283 eV

  ML energy  without entropy=     -319.79879283  ML energy(sigma->0) =     -319.79879283

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.29705009 E(eV): -.31979879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      192  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.63631   -15.46267   -13.98890    -0.24670    -1.41762    -0.41474
  in kB     -31.13702   -30.79125   -27.85649    -0.49126    -2.82296    -0.82588
  external pressure =      -29.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.93 kB
  Total+kin.   -31.137     -30.791     -27.856      -0.491      -2.823      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12499      0.22750      6.49565         0.013556      0.006921     -0.214181
      0.33718     -4.05543      4.78594         0.131873      1.232350      0.113681
      1.11426     -2.59234      4.79744        -1.180563     -2.587255     -0.057399
      0.26689     -1.98321      5.14910         0.066396     -0.040215     -0.043375
      1.41861     -2.46712      3.74841        -0.061495     -0.107450      0.069156
      1.92148     -2.70656      5.53181        -0.134008     -0.102974     -0.045289
     -5.02554     -1.76323      9.71725         0.007342      0.021662      0.002887
     -4.20441     -3.37789      7.78839        -0.002759      0.007897     -0.008093
     -3.33862     -0.86301      7.87328        -0.012728      0.027128      0.013059
     -1.75665      0.13339      9.79163         0.002993      0.014208      0.000132
     -1.74360      1.34589      2.42610         0.004947      0.011725      0.002800
     -1.71982      1.12445      7.34782        -0.031747      0.032418      0.029614
     -1.04314      1.89668      4.89502        -0.008519     -0.002331     -0.001317
     -0.78925      3.52057      6.96774        -0.032275     -0.007346      0.005245
     -0.73986     -1.33976      7.78419        -0.007698     -0.020743     -0.016869
     -0.52596     -1.04421     11.90054         0.007572      0.003445      0.001511
     -4.41125      1.98159      9.65542         0.933652      0.790938      0.008792
      0.72633     -3.49351      7.68695         0.011602     -0.001041     -0.066060
      0.84625      5.57023      6.65794         0.005437     -0.005342     -0.009087
      0.77303      1.10445      3.06665         0.000249      0.037285     -0.112122
      0.87984     -1.86750      9.83241        -0.007861     -0.002616     -0.000903
      0.87872      1.42917      6.69958        -0.011226      0.031375      0.093883
      1.47918     -4.91921      9.80378         0.012086      0.013573     -0.004749
      1.92751     -1.15014      7.53051        -0.006282     -0.035110     -0.036527
      1.96311     -0.46353      4.85523         0.161160      0.617881      0.070016
     -2.08988      1.05835     12.22242         0.008502      0.026889     -0.038007
     -5.85283     -1.32758      7.24047         0.003098      0.009508      0.001853
     -1.75137      5.95307      7.17153        -0.022147     -0.035488      0.052465
     -0.58676     -5.67639      8.26840         0.032904      0.078231     -0.206199
      3.69760      0.89816      6.61881         0.028611      0.019010      0.095976
      4.54353      3.39210      6.99061         0.010338      0.009276      0.001645
     -4.60360     -1.84062      8.14824        -0.003884     -0.015251      0.005362
     -1.87208     -0.25029      8.20104         0.013560     -0.006380     -0.003212
     -1.86735     -0.30646     11.36326         0.004521     -0.018502      0.011490
     -0.66485      5.03202      6.38689        -0.026659      0.023046      0.034099
     -0.60455      1.96091      6.47202         0.047007     -0.017245     -0.012911
     -0.56504      1.96714      3.34163         0.052860     -0.029672     -0.008168
      0.73181     -1.93454      8.22395         0.022724      0.027493      0.000887
      0.75669     -1.94239     11.43903         0.006437     -0.003327      0.004227
      0.88077     -4.99820      8.30443        -0.030715     -0.031666      0.019543
      2.09077      0.23525      3.40752         0.004119      0.044550      0.233488
      4.92773      1.87748      6.46552        -0.012980     -0.016854      0.012658
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.80308594 eV

  ML energy  without entropy=     -319.80308594  ML energy(sigma->0) =     -319.80308594

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.29833685 E(eV): -.31980309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      193  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.63944   -15.46556   -13.99023    -0.24900    -1.41855    -0.41468
  in kB     -31.14325   -30.79701   -27.85914    -0.49584    -2.82480    -0.82577
  external pressure =      -29.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.93 kB
  Total+kin.   -31.143     -30.797     -27.859      -0.496      -2.825      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12500      0.22750      6.49561         0.013696      0.007270     -0.214210
      0.33723     -4.05497      4.78598         0.131605      1.235243      0.113692
      1.11382     -2.59331      4.79742        -1.182656     -2.591752     -0.057459
      0.26699     -1.98327      5.14904         0.066845     -0.040743     -0.043631
      1.41852     -2.46728      3.74852        -0.061835     -0.108157      0.069599
      1.92128     -2.70672      5.53174        -0.134679     -0.103552     -0.045555
     -5.02553     -1.76323      9.71725         0.007352      0.021722      0.002923
     -4.20441     -3.37788      7.78839        -0.002767      0.007909     -0.008116
     -3.33862     -0.86301      7.87328        -0.012743      0.027101      0.013042
     -1.75665      0.13339      9.79163         0.003078      0.014187      0.000136
     -1.74360      1.34590      2.42610         0.004972      0.011748      0.002811
     -1.71982      1.12446      7.34783        -0.031786      0.032512      0.029668
     -1.04314      1.89668      4.89502        -0.008512     -0.002379     -0.001326
     -0.78926      3.52057      6.96774        -0.032394     -0.007344      0.005261
     -0.73987     -1.33977      7.78418        -0.007717     -0.020810     -0.016944
     -0.52595     -1.04421     11.90054         0.007590      0.003453      0.001517
     -4.41099      1.98181      9.65542         0.936485      0.793297      0.008950
      0.72634     -3.49351      7.68693         0.011667     -0.001029     -0.066292
      0.84625      5.57023      6.65794         0.005439     -0.005383     -0.009087
      0.77303      1.10446      3.06662         0.000295      0.037333     -0.112380
      0.87984     -1.86750      9.83241        -0.007890     -0.002626     -0.000919
      0.87872      1.42918      6.69961        -0.011242      0.031426      0.094134
      1.47919     -4.91921      9.80378         0.012093      0.013601     -0.004749
      1.92750     -1.15015      7.53050        -0.006331     -0.035246     -0.036803
      1.96316     -0.46336      4.85525         0.160955      0.617987      0.070237
     -2.08988      1.05836     12.22241         0.008556      0.026989     -0.038087
     -5.85283     -1.32758      7.24047         0.003105      0.009524      0.001853
     -1.75137      5.95306      7.17154        -0.022221     -0.035653      0.052810
     -0.58675     -5.67637      8.26834         0.032893      0.078354     -0.206667
      3.69760      0.89817      6.61884         0.028675      0.019046      0.096248
      4.54353      3.39210      6.99061         0.010369      0.009292      0.001652
     -4.60360     -1.84062      8.14824        -0.003904     -0.015267      0.005404
     -1.87208     -0.25029      8.20104         0.013555     -0.006307     -0.003185
     -1.86734     -0.30646     11.36326         0.004486     -0.018429      0.011464
     -0.66485      5.03202      6.38689        -0.026762      0.023136      0.034206
     -0.60455      1.96091      6.47202         0.047070     -0.017242     -0.012887
     -0.56503      1.96714      3.34163         0.052982     -0.029735     -0.008203
      0.73182     -1.93453      8.22395         0.022774      0.027541      0.000860
      0.75669     -1.94239     11.43903         0.006453     -0.003331      0.004241
      0.88077     -4.99820      8.30444        -0.030763     -0.031727      0.019539
      2.09077      0.23525      3.40755         0.004175      0.044914      0.233530
      4.92773      1.87748      6.46552        -0.012963     -0.016871      0.012723
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.80738366 eV

  ML energy  without entropy=     -319.80738366  ML energy(sigma->0) =     -319.80738366

      MLFF:  cpu time      0.0113: real time      0.0121
     LOOP+:  cpu time      0.0113: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.29962270 E(eV): -.31980738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      194  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.64249   -15.46833   -13.99154    -0.25119    -1.41947    -0.41462
  in kB     -31.14934   -30.80252   -27.86175    -0.50021    -2.82664    -0.82564
  external pressure =      -29.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.94 kB
  Total+kin.   -31.149     -30.802     -27.862      -0.500      -2.827      -0.826
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12500      0.22750      6.49558         0.013837      0.007620     -0.214231
      0.33728     -4.05451      4.78603         0.131318      1.238062      0.113697
      1.11338     -2.59428      4.79740        -1.184681     -2.596109     -0.057516
      0.26709     -1.98333      5.14897         0.067291     -0.041273     -0.043886
      1.41842     -2.46744      3.74862        -0.062174     -0.108865      0.070038
      1.92108     -2.70687      5.53167        -0.135347     -0.104132     -0.045817
     -5.02553     -1.76322      9.71725         0.007362      0.021780      0.002959
     -4.20441     -3.37788      7.78838        -0.002775      0.007921     -0.008139
     -3.33863     -0.86300      7.87328        -0.012757      0.027073      0.013025
     -1.75665      0.13340      9.79163         0.003164      0.014165      0.000139
     -1.74360      1.34590      2.42610         0.004997      0.011771      0.002822
     -1.71983      1.12447      7.34783        -0.031825      0.032605      0.029722
     -1.04314      1.89668      4.89501        -0.008505     -0.002427     -0.001335
     -0.78927      3.52056      6.96774        -0.032511     -0.007342      0.005278
     -0.73987     -1.33977      7.78418        -0.007737     -0.020876     -0.017018
     -0.52595     -1.04421     11.90054         0.007608      0.003460      0.001524
     -4.41073      1.98204      9.65543         0.939280      0.795620      0.009109
      0.72634     -3.49351      7.68691         0.011732     -0.001016     -0.066522
      0.84625      5.57023      6.65793         0.005439     -0.005424     -0.009087
      0.77303      1.10447      3.06659         0.000340      0.037380     -0.112635
      0.87984     -1.86750      9.83241        -0.007919     -0.002636     -0.000934
      0.87871      1.42919      6.69963        -0.011257      0.031476      0.094384
      1.47919     -4.91920      9.80378         0.012099      0.013628     -0.004749
      1.92750     -1.15016      7.53049        -0.006381     -0.035380     -0.037080
      1.96320     -0.46319      4.85527         0.160741      0.618066      0.070457
     -2.08987      1.05837     12.22240         0.008610      0.027089     -0.038165
     -5.85283     -1.32757      7.24047         0.003111      0.009540      0.001852
     -1.75138      5.95305      7.17156        -0.022294     -0.035819      0.053155
     -0.58674     -5.67635      8.26829         0.032881      0.078474     -0.207129
      3.69761      0.89817      6.61886         0.028739      0.019081      0.096518
      4.54353      3.39210      6.99061         0.010400      0.009308      0.001658
     -4.60360     -1.84062      8.14824        -0.003923     -0.015282      0.005446
     -1.87208     -0.25029      8.20104         0.013549     -0.006232     -0.003158
     -1.86734     -0.30646     11.36327         0.004450     -0.018353      0.011438
     -0.66486      5.03203      6.38690        -0.026865      0.023226      0.034313
     -0.60454      1.96091      6.47202         0.047131     -0.017239     -0.012862
     -0.56503      1.96713      3.34163         0.053102     -0.029796     -0.008238
      0.73182     -1.93453      8.22395         0.022823      0.027588      0.000832
      0.75669     -1.94239     11.43903         0.006469     -0.003335      0.004254
      0.88076     -4.99821      8.30444        -0.030809     -0.031787      0.019532
      2.09077      0.23526      3.40759         0.004232      0.045280      0.233562
      4.92772      1.87748      6.46552        -0.012946     -0.016888      0.012788
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.81168579 eV

  ML energy  without entropy=     -319.81168579  ML energy(sigma->0) =     -319.81168579

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.30090765 E(eV): -.31981169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      195  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.64548   -15.47097   -13.99283    -0.25329    -1.42039    -0.41455
  in kB     -31.15529   -30.80779   -27.86433    -0.50438    -2.82846    -0.82550
  external pressure =      -29.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.94 kB
  Total+kin.   -31.155     -30.807     -27.864      -0.504      -2.828      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12500      0.22750      6.49554         0.013977      0.007972     -0.214243
      0.33732     -4.05404      4.78607         0.131010      1.240808      0.113697
      1.11293     -2.59525      4.79738        -1.186638     -2.600325     -0.057570
      0.26719     -1.98339      5.14890         0.067734     -0.041804     -0.044140
      1.41833     -2.46760      3.74872        -0.062511     -0.109573      0.070474
      1.92088     -2.70703      5.53161        -0.136010     -0.104712     -0.046076
     -5.02553     -1.76322      9.71725         0.007371      0.021838      0.002995
     -4.20441     -3.37788      7.78838        -0.002782      0.007932     -0.008162
     -3.33863     -0.86299      7.87329        -0.012771      0.027043      0.013006
     -1.75665      0.13340      9.79163         0.003251      0.014142      0.000143
     -1.74360      1.34590      2.42611         0.005022      0.011794      0.002832
     -1.71984      1.12448      7.34784        -0.031862      0.032698      0.029774
     -1.04314      1.89668      4.89501        -0.008497     -0.002476     -0.001344
     -0.78928      3.52056      6.96774        -0.032629     -0.007339      0.005294
     -0.73987     -1.33978      7.78417        -0.007756     -0.020942     -0.017092
     -0.52595     -1.04421     11.90054         0.007626      0.003467      0.001530
     -4.41046      1.98226      9.65543         0.942037      0.797904      0.009268
      0.72634     -3.49351      7.68689         0.011798     -0.001003     -0.066751
      0.84625      5.57023      6.65793         0.005440     -0.005465     -0.009087
      0.77303      1.10448      3.06656         0.000386      0.037425     -0.112887
      0.87983     -1.86750      9.83241        -0.007948     -0.002646     -0.000949
      0.87871      1.42920      6.69966        -0.011271      0.031525      0.094632
      1.47919     -4.91920      9.80378         0.012105      0.013656     -0.004749
      1.92750     -1.15016      7.53048        -0.006431     -0.035515     -0.037357
      1.96325     -0.46301      4.85529         0.160518      0.618116      0.070674
     -2.08987      1.05837     12.22239         0.008665      0.027188     -0.038242
     -5.85283     -1.32757      7.24047         0.003118      0.009556      0.001852
     -1.75139      5.95304      7.17157        -0.022368     -0.035983      0.053502
     -0.58674     -5.67633      8.26823         0.032866      0.078591     -0.207587
      3.69762      0.89818      6.61889         0.028801      0.019115      0.096787
      4.54353      3.39210      6.99061         0.010431      0.009323      0.001665
     -4.60360     -1.84062      8.14824        -0.003943     -0.015296      0.005488
     -1.87208     -0.25029      8.20104         0.013542     -0.006156     -0.003130
     -1.86734     -0.30647     11.36327         0.004413     -0.018275      0.011410
     -0.66486      5.03203      6.38690        -0.026969      0.023315      0.034419
     -0.60453      1.96090      6.47201         0.047190     -0.017234     -0.012836
     -0.56502      1.96713      3.34163         0.053221     -0.029857     -0.008273
      0.73182     -1.93452      8.22395         0.022872      0.027634      0.000804
      0.75669     -1.94239     11.43903         0.006485     -0.003339      0.004267
      0.88076     -4.99821      8.30444        -0.030855     -0.031845      0.019523
      2.09077      0.23527      3.40763         0.004288      0.045646      0.233585
      4.92772      1.87747      6.46553        -0.012929     -0.016904      0.012854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.81599213 eV

  ML energy  without entropy=     -319.81599213  ML energy(sigma->0) =     -319.81599213

      MLFF:  cpu time      0.0097: real time      0.0201
     LOOP+:  cpu time      0.0097: real time      0.0201

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.30219171 E(eV): -.31981599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      196  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.64839   -15.47349   -13.99411    -0.25528    -1.42129    -0.41447
  in kB     -31.16108   -30.81281   -27.86686    -0.50835    -2.83026    -0.82535
  external pressure =      -29.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.95 kB
  Total+kin.   -31.161     -30.812     -27.867      -0.508      -2.830      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12500      0.22750      6.49551         0.014117      0.008326     -0.214246
      0.33737     -4.05358      4.78611         0.130680      1.243479      0.113690
      1.11249     -2.59622      4.79736        -1.188526     -2.604398     -0.057622
      0.26729     -1.98345      5.14884         0.068175     -0.042337     -0.044392
      1.41824     -2.46776      3.74883        -0.062846     -0.110282      0.070905
      1.92067     -2.70718      5.53154        -0.136669     -0.105293     -0.046331
     -5.02553     -1.76321      9.71725         0.007380      0.021895      0.003031
     -4.20441     -3.37788      7.78838        -0.002790      0.007943     -0.008185
     -3.33863     -0.86298      7.87329        -0.012784      0.027012      0.012987
     -1.75665      0.13340      9.79163         0.003338      0.014119      0.000146
     -1.74360      1.34591      2.42611         0.005047      0.011816      0.002843
     -1.71985      1.12449      7.34785        -0.031897      0.032789      0.029826
     -1.04315      1.89668      4.89501        -0.008488     -0.002526     -0.001353
     -0.78929      3.52056      6.96774        -0.032746     -0.007335      0.005309
     -0.73987     -1.33978      7.78417        -0.007776     -0.021007     -0.017165
     -0.52595     -1.04421     11.90054         0.007643      0.003475      0.001536
     -4.41020      1.98248      9.65543         0.944754      0.800150      0.009427
      0.72635     -3.49351      7.68688         0.011864     -0.000989     -0.066977
      0.84625      5.57023      6.65793         0.005441     -0.005507     -0.009086
      0.77303      1.10450      3.06653         0.000433      0.037469     -0.113137
      0.87983     -1.86750      9.83241        -0.007977     -0.002655     -0.000965
      0.87871      1.42921      6.69969        -0.011285      0.031573      0.094878
      1.47920     -4.91920      9.80377         0.012110      0.013682     -0.004748
      1.92750     -1.15017      7.53047        -0.006480     -0.035648     -0.037635
      1.96329     -0.46284      4.85531         0.160286      0.618139      0.070889
     -2.08987      1.05838     12.22238         0.008720      0.027287     -0.038318
     -5.85283     -1.32757      7.24047         0.003125      0.009571      0.001851
     -1.75139      5.95303      7.17159        -0.022441     -0.036148      0.053850
     -0.58673     -5.67631      8.26817         0.032850      0.078706     -0.208038
      3.69763      0.89818      6.61892         0.028863      0.019149      0.097054
      4.54354      3.39211      6.99061         0.010461      0.009338      0.001671
     -4.60360     -1.84063      8.14824        -0.003962     -0.015309      0.005531
     -1.87207     -0.25029      8.20104         0.013534     -0.006078     -0.003101
     -1.86734     -0.30647     11.36327         0.004376     -0.018195      0.011381
     -0.66487      5.03203      6.38691        -0.027072      0.023405      0.034526
     -0.60452      1.96090      6.47201         0.047247     -0.017229     -0.012809
     -0.56501      1.96712      3.34163         0.053339     -0.029917     -0.008308
      0.73183     -1.93452      8.22395         0.022921      0.027679      0.000776
      0.75669     -1.94239     11.43903         0.006501     -0.003343      0.004280
      0.88075     -4.99822      8.30445        -0.030899     -0.031901      0.019512
      2.09077      0.23528      3.40766         0.004345      0.046012      0.233598
      4.92772      1.87747      6.46553        -0.012910     -0.016919      0.012919
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.82030248 eV

  ML energy  without entropy=     -319.82030248  ML energy(sigma->0) =     -319.82030248

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.30347491 E(eV): -.31982030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      197  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.65122   -15.47589   -13.99536    -0.25717    -1.42219    -0.41439
  in kB     -31.16673   -30.81758   -27.86936    -0.51211    -2.83205    -0.82519
  external pressure =      -29.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.95 kB
  Total+kin.   -31.167     -30.817     -27.869      -0.512      -2.832      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12500      0.22750      6.49547         0.014258      0.008681     -0.214242
      0.33742     -4.05312      4.78615         0.130331      1.246076      0.113677
      1.11205     -2.59719      4.79734        -1.190345     -2.608328     -0.057671
      0.26739     -1.98352      5.14877         0.068613     -0.042871     -0.044643
      1.41814     -2.46793      3.74893        -0.063179     -0.110991      0.071333
      1.92047     -2.70734      5.53147        -0.137324     -0.105875     -0.046583
     -5.02553     -1.76320      9.71725         0.007388      0.021951      0.003068
     -4.20441     -3.37787      7.78838        -0.002798      0.007954     -0.008208
     -3.33864     -0.86297      7.87330        -0.012797      0.026979      0.012967
     -1.75665      0.13341      9.79163         0.003425      0.014095      0.000149
     -1.74360      1.34591      2.42611         0.005071      0.011838      0.002854
     -1.71986      1.12450      7.34786        -0.031932      0.032880      0.029876
     -1.04315      1.89668      4.89501        -0.008479     -0.002575     -0.001363
     -0.78930      3.52056      6.96774        -0.032862     -0.007331      0.005325
     -0.73987     -1.33979      7.78416        -0.007795     -0.021071     -0.017238
     -0.52594     -1.04421     11.90054         0.007660      0.003482      0.001543
     -4.40994      1.98270      9.65543         0.947432      0.802358      0.009586
      0.72635     -3.49351      7.68686         0.011930     -0.000975     -0.067202
      0.84625      5.57023      6.65793         0.005441     -0.005548     -0.009084
      0.77304      1.10451      3.06649         0.000480      0.037511     -0.113385
      0.87983     -1.86750      9.83241        -0.008006     -0.002665     -0.000980
      0.87870      1.42922      6.69971        -0.011299      0.031620      0.095122
      1.47920     -4.91919      9.80377         0.012114      0.013708     -0.004747
      1.92750     -1.15018      7.53046        -0.006530     -0.035780     -0.037914
      1.96334     -0.46267      4.85533         0.160045      0.618135      0.071102
     -2.08987      1.05839     12.22237         0.008775      0.027386     -0.038392
     -5.85283     -1.32756      7.24047         0.003131      0.009586      0.001850
     -1.75140      5.95302      7.17160        -0.022513     -0.036312      0.054199
     -0.58672     -5.67628      8.26811         0.032831      0.078817     -0.208485
      3.69764      0.89819      6.61894         0.028923      0.019182      0.097320
      4.54354      3.39211      6.99061         0.010491      0.009353      0.001678
     -4.60360     -1.84063      8.14824        -0.003982     -0.015321      0.005574
     -1.87207     -0.25030      8.20104         0.013526     -0.005999     -0.003072
     -1.86734     -0.30647     11.36327         0.004337     -0.018114      0.011351
     -0.66487      5.03204      6.38691        -0.027175      0.023495      0.034632
     -0.60452      1.96090      6.47201         0.047302     -0.017222     -0.012780
     -0.56500      1.96712      3.34163         0.053456     -0.029975     -0.008344
      0.73183     -1.93451      8.22395         0.022968      0.027723      0.000747
      0.75669     -1.94239     11.43903         0.006517     -0.003346      0.004293
      0.88075     -4.99822      8.30445        -0.030942     -0.031955      0.019499
      2.09077      0.23528      3.40770         0.004402      0.046379      0.233602
      4.92772      1.87747      6.46553        -0.012890     -0.016933      0.012984
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.82461664 eV

  ML energy  without entropy=     -319.82461664  ML energy(sigma->0) =     -319.82461664

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.30475725 E(eV): -.31982462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      198  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.65398   -15.47815   -13.99660    -0.25896    -1.42308    -0.41431
  in kB     -31.17223   -30.82208   -27.87183    -0.51567    -2.83382    -0.82502
  external pressure =      -29.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.96 kB
  Total+kin.   -31.172     -30.822     -27.872      -0.515      -2.834      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12501      0.22750      6.49544         0.014399      0.009038     -0.214229
      0.33747     -4.05266      4.78620         0.129959      1.248597      0.113659
      1.11161     -2.59815      4.79731        -1.192094     -2.612114     -0.057717
      0.26749     -1.98358      5.14871         0.069049     -0.043407     -0.044892
      1.41805     -2.46809      3.74904        -0.063511     -0.111701      0.071757
      1.92027     -2.70750      5.53140        -0.137975     -0.106458     -0.046831
     -5.02552     -1.76320      9.71725         0.007396      0.022007      0.003105
     -4.20441     -3.37787      7.78837        -0.002805      0.007965     -0.008230
     -3.33864     -0.86297      7.87330        -0.012810      0.026945      0.012947
     -1.75665      0.13341      9.79163         0.003513      0.014069      0.000153
     -1.74359      1.34591      2.42611         0.005096      0.011859      0.002864
     -1.71987      1.12450      7.34787        -0.031965      0.032970      0.029925
     -1.04315      1.89668      4.89501        -0.008469     -0.002625     -0.001372
     -0.78931      3.52056      6.96775        -0.032978     -0.007327      0.005340
     -0.73988     -1.33980      7.78416        -0.007814     -0.021135     -0.017311
     -0.52594     -1.04421     11.90054         0.007676      0.003490      0.001549
     -4.40967      1.98293      9.65544         0.950070      0.804525      0.009745
      0.72635     -3.49351      7.68684         0.011997     -0.000959     -0.067425
      0.84625      5.57022      6.65792         0.005442     -0.005591     -0.009082
      0.77304      1.10452      3.06646         0.000527      0.037553     -0.113630
      0.87983     -1.86751      9.83241        -0.008034     -0.002675     -0.000996
      0.87870      1.42923      6.69974        -0.011312      0.031666      0.095365
      1.47920     -4.91919      9.80377         0.012118      0.013734     -0.004746
      1.92749     -1.15019      7.53045        -0.006580     -0.035912     -0.038193
      1.96338     -0.46250      4.85535         0.159795      0.618102      0.071314
     -2.08986      1.05840     12.22235         0.008830      0.027484     -0.038466
     -5.85283     -1.32756      7.24047         0.003137      0.009601      0.001849
     -1.75140      5.95301      7.17162        -0.022586     -0.036476      0.054548
     -0.58671     -5.67626      8.26805         0.032811      0.078926     -0.208926
      3.69764      0.89819      6.61897         0.028983      0.019215      0.097583
      4.54354      3.39211      6.99061         0.010522      0.009368      0.001685
     -4.60360     -1.84063      8.14824        -0.004001     -0.015332      0.005618
     -1.87207     -0.25030      8.20104         0.013516     -0.005918     -0.003043
     -1.86734     -0.30648     11.36327         0.004298     -0.018030      0.011320
     -0.66488      5.03204      6.38692        -0.027278      0.023586      0.034738
     -0.60451      1.96089      6.47201         0.047355     -0.017215     -0.012750
     -0.56499      1.96712      3.34163         0.053571     -0.030033     -0.008379
      0.73184     -1.93451      8.22395         0.023015      0.027766      0.000718
      0.75669     -1.94239     11.43904         0.006532     -0.003350      0.004306
      0.88074     -4.99823      8.30445        -0.030984     -0.032008      0.019483
      2.09078      0.23529      3.40774         0.004459      0.046747      0.233596
      4.92772      1.87747      6.46553        -0.012870     -0.016947      0.013050
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.82893443 eV

  ML energy  without entropy=     -319.82893443  ML energy(sigma->0) =     -319.82893443

      MLFF:  cpu time      0.0100: real time      0.0169
     LOOP+:  cpu time      0.0100: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.30603876 E(eV): -.31982893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      199  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.65667   -15.48028   -13.99782    -0.26064    -1.42396    -0.41421
  in kB     -31.17757   -30.82632   -27.87425    -0.51901    -2.83558    -0.82484
  external pressure =      -29.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.96 kB
  Total+kin.   -31.177     -30.826     -27.874      -0.519      -2.836      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12501      0.22751      6.49540         0.014540      0.009396     -0.214207
      0.33752     -4.05220      4.78624         0.129566      1.251040      0.113635
      1.11117     -2.59912      4.79729        -1.193772     -2.615754     -0.057760
      0.26760     -1.98364      5.14864         0.069481     -0.043944     -0.045141
      1.41796     -2.46826      3.74915        -0.063841     -0.112411      0.072176
      1.92006     -2.70765      5.53133        -0.138622     -0.107042     -0.047076
     -5.02552     -1.76319      9.71726         0.007403      0.022062      0.003142
     -4.20441     -3.37787      7.78837        -0.002813      0.007975     -0.008253
     -3.33864     -0.86296      7.87330        -0.012822      0.026910      0.012926
     -1.75665      0.13342      9.79163         0.003601      0.014043      0.000156
     -1.74359      1.34592      2.42611         0.005121      0.011881      0.002875
     -1.71988      1.12451      7.34787        -0.031997      0.033059      0.029974
     -1.04315      1.89668      4.89501        -0.008459     -0.002676     -0.001381
     -0.78932      3.52055      6.96775        -0.033094     -0.007321      0.005356
     -0.73988     -1.33980      7.78415        -0.007833     -0.021198     -0.017383
     -0.52594     -1.04421     11.90054         0.007692      0.003497      0.001555
     -4.40941      1.98315      9.65544         0.952667      0.806653      0.009904
      0.72636     -3.49351      7.68682         0.012064     -0.000944     -0.067646
      0.84626      5.57022      6.65792         0.005442     -0.005633     -0.009080
      0.77304      1.10453      3.06643         0.000575      0.037593     -0.113873
      0.87983     -1.86751      9.83241        -0.008062     -0.002684     -0.001011
      0.87870      1.42924      6.69977        -0.011324      0.031711      0.095606
      1.47921     -4.91919      9.80377         0.012121      0.013759     -0.004745
      1.92749     -1.15020      7.53044        -0.006630     -0.036043     -0.038473
      1.96342     -0.46232      4.85537         0.159535      0.618043      0.071523
     -2.08986      1.05840     12.22234         0.008886      0.027582     -0.038537
     -5.85282     -1.32756      7.24047         0.003144      0.009615      0.001848
     -1.75141      5.95300      7.17163        -0.022658     -0.036640      0.054899
     -0.58670     -5.67624      8.26800         0.032789      0.079033     -0.209361
      3.69765      0.89820      6.61900         0.029042      0.019246      0.097845
      4.54355      3.39212      6.99061         0.010552      0.009382      0.001691
     -4.60360     -1.84063      8.14824        -0.004020     -0.015341      0.005662
     -1.87207     -0.25030      8.20104         0.013506     -0.005836     -0.003013
     -1.86734     -0.30648     11.36327         0.004259     -0.017944      0.011288
     -0.66488      5.03204      6.38693        -0.027381      0.023677      0.034843
     -0.60450      1.96089      6.47201         0.047406     -0.017207     -0.012719
     -0.56498      1.96711      3.34163         0.053685     -0.030090     -0.008414
      0.73184     -1.93451      8.22395         0.023061      0.027807      0.000688
      0.75669     -1.94239     11.43904         0.006547     -0.003353      0.004319
      0.88074     -4.99823      8.30446        -0.031025     -0.032059      0.019465
      2.09078      0.23530      3.40778         0.004517      0.047115      0.233581
      4.92771      1.87746      6.46553        -0.012849     -0.016960      0.013115
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.83325563 eV

  ML energy  without entropy=     -319.83325563  ML energy(sigma->0) =     -319.83325563

      MLFF:  cpu time      0.0098: real time      0.0151
     LOOP+:  cpu time      0.0098: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.30731944 E(eV): -.31983326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      200  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.65927   -15.48227   -13.99901    -0.26221    -1.42484    -0.41411
  in kB     -31.18276   -30.83029   -27.87664    -0.52214    -2.83733    -0.82464
  external pressure =      -29.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.96 kB
  Total+kin.   -31.183     -30.830     -27.877      -0.522      -2.837      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12501      0.22751      6.49537         0.014681      0.009756     -0.214178
      0.33757     -4.05174      4.78628         0.129152      1.253407      0.113604
      1.11073     -2.60008      4.79727        -1.195380     -2.619247     -0.057802
      0.26770     -1.98371      5.14857         0.069911     -0.044482     -0.045388
      1.41786     -2.46842      3.74925        -0.064169     -0.113122      0.072592
      1.91986     -2.70781      5.53126        -0.139264     -0.107627     -0.047317
     -5.02552     -1.76319      9.71726         0.007411      0.022116      0.003179
     -4.20441     -3.37787      7.78837        -0.002821      0.007986     -0.008274
     -3.33865     -0.86295      7.87331        -0.012833      0.026873      0.012905
     -1.75665      0.13342      9.79163         0.003689      0.014016      0.000159
     -1.74359      1.34592      2.42611         0.005145      0.011902      0.002885
     -1.71989      1.12452      7.34788        -0.032027      0.033148      0.030021
     -1.04315      1.89668      4.89501        -0.008448     -0.002727     -0.001390
     -0.78933      3.52055      6.96775        -0.033209     -0.007316      0.005371
     -0.73988     -1.33981      7.78415        -0.007852     -0.021260     -0.017455
     -0.52594     -1.04421     11.90054         0.007708      0.003504      0.001561
     -4.40915      1.98337      9.65544         0.955223      0.808741      0.010064
      0.72636     -3.49352      7.68680         0.012132     -0.000927     -0.067865
      0.84626      5.57022      6.65792         0.005442     -0.005676     -0.009077
      0.77304      1.10454      3.06640         0.000623      0.037631     -0.114113
      0.87982     -1.86751      9.83241        -0.008091     -0.002694     -0.001027
      0.87869      1.42924      6.69979        -0.011336      0.031755      0.095846
      1.47921     -4.91918      9.80377         0.012124      0.013784     -0.004743
      1.92749     -1.15021      7.53043        -0.006680     -0.036173     -0.038754
      1.96347     -0.46215      4.85539         0.159267      0.617955      0.071730
     -2.08986      1.05841     12.22233         0.008942      0.027679     -0.038608
     -5.85282     -1.32756      7.24047         0.003150      0.009629      0.001847
     -1.75142      5.95299      7.17165        -0.022730     -0.036803      0.055251
     -0.58669     -5.67622      8.26794         0.032765      0.079136     -0.209792
      3.69766      0.89820      6.61903         0.029099      0.019278      0.098105
      4.54355      3.39212      6.99061         0.010581      0.009396      0.001698
     -4.60360     -1.84064      8.14824        -0.004039     -0.015350      0.005706
     -1.87207     -0.25030      8.20104         0.013495     -0.005753     -0.002983
     -1.86734     -0.30648     11.36328         0.004218     -0.017857      0.011256
     -0.66488      5.03205      6.38693        -0.027484      0.023768      0.034949
     -0.60449      1.96089      6.47200         0.047455     -0.017197     -0.012687
     -0.56497      1.96711      3.34162         0.053797     -0.030146     -0.008449
      0.73184     -1.93450      8.22395         0.023107      0.027848      0.000658
      0.75669     -1.94239     11.43904         0.006563     -0.003355      0.004332
      0.88073     -4.99824      8.30446        -0.031065     -0.032108      0.019446
      2.09078      0.23530      3.40781         0.004574      0.047484      0.233557
      4.92771      1.87746      6.46554        -0.012827     -0.016973      0.013181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.83758003 eV

  ML energy  without entropy=     -319.83758003  ML energy(sigma->0) =     -319.83758003

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.30859931 E(eV): -.31983758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      201  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.66180   -15.48412   -14.00019    -0.26367    -1.42571    -0.41401
  in kB     -31.18779   -30.83398   -27.87899    -0.52506    -2.83906    -0.82443
  external pressure =      -29.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.97 kB
  Total+kin.   -31.188     -30.834     -27.879      -0.525      -2.839      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12501      0.22751      6.49533         0.014822      0.010118     -0.214140
      0.33761     -4.05128      4.78632         0.128716      1.255695      0.113569
      1.11029     -2.60104      4.79725        -1.196916     -2.622591     -0.057841
      0.26780     -1.98377      5.14851         0.070338     -0.045021     -0.045633
      1.41777     -2.46859      3.74936        -0.064495     -0.113832      0.073003
      1.91966     -2.70797      5.53119        -0.139902     -0.108212     -0.047554
     -5.02552     -1.76318      9.71726         0.007417      0.022169      0.003217
     -4.20442     -3.37787      7.78837        -0.002829      0.007996     -0.008296
     -3.33865     -0.86295      7.87331        -0.012845      0.026835      0.012882
     -1.75665      0.13342      9.79163         0.003778      0.013989      0.000163
     -1.74359      1.34592      2.42611         0.005170      0.011923      0.002896
     -1.71990      1.12453      7.34789        -0.032056      0.033235      0.030067
     -1.04316      1.89668      4.89501        -0.008435     -0.002780     -0.001399
     -0.78934      3.52055      6.96775        -0.033323     -0.007309      0.005385
     -0.73988     -1.33981      7.78415        -0.007871     -0.021321     -0.017526
     -0.52594     -1.04420     11.90054         0.007724      0.003512      0.001567
     -4.40888      1.98360      9.65545         0.957738      0.810788      0.010223
      0.72636     -3.49352      7.68678         0.012200     -0.000910     -0.068082
      0.84626      5.57022      6.65792         0.005442     -0.005719     -0.009073
      0.77304      1.10455      3.06637         0.000671      0.037669     -0.114351
      0.87982     -1.86751      9.83240        -0.008119     -0.002703     -0.001043
      0.87869      1.42925      6.69982        -0.011348      0.031797      0.096083
      1.47921     -4.91918      9.80377         0.012126      0.013809     -0.004742
      1.92749     -1.15022      7.53042        -0.006730     -0.036303     -0.039036
      1.96351     -0.46198      4.85541         0.158990      0.617841      0.071935
     -2.08986      1.05842     12.22232         0.008999      0.027776     -0.038677
     -5.85282     -1.32755      7.24047         0.003156      0.009643      0.001846
     -1.75142      5.95298      7.17166        -0.022801     -0.036967      0.055603
     -0.58668     -5.67620      8.26788         0.032738      0.079237     -0.210217
      3.69767      0.89821      6.61905         0.029156      0.019308      0.098364
      4.54355      3.39212      6.99061         0.010611      0.009410      0.001704
     -4.60360     -1.84064      8.14825        -0.004058     -0.015357      0.005751
     -1.87206     -0.25030      8.20104         0.013482     -0.005668     -0.002953
     -1.86734     -0.30648     11.36328         0.004177     -0.017769      0.011223
     -0.66489      5.03205      6.38694        -0.027588      0.023860      0.035054
     -0.60449      1.96089      6.47200         0.047503     -0.017187     -0.012653
     -0.56497      1.96710      3.34162         0.053908     -0.030201     -0.008485
      0.73185     -1.93450      8.22395         0.023151      0.027888      0.000627
      0.75669     -1.94239     11.43904         0.006578     -0.003358      0.004344
      0.88073     -4.99824      8.30446        -0.031104     -0.032156      0.019423
      2.09078      0.23531      3.40785         0.004632      0.047854      0.233522
      4.92771      1.87746      6.46554        -0.012804     -0.016984      0.013247
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.84190744 eV

  ML energy  without entropy=     -319.84190744  ML energy(sigma->0) =     -319.84190744

      MLFF:  cpu time      0.0098: real time      0.0211
     LOOP+:  cpu time      0.0098: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.30987839 E(eV): -.31984191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      202  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.66425   -15.48584   -14.00135    -0.26503    -1.42658    -0.41390
  in kB     -31.19267   -30.83739   -27.88130    -0.52776    -2.84078    -0.82421
  external pressure =      -29.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.97 kB
  Total+kin.   -31.193     -30.837     -27.881      -0.528      -2.841      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12502      0.22751      6.49530         0.014963      0.010481     -0.214093
      0.33766     -4.05082      4.78636         0.128257      1.257903      0.113527
      1.10985     -2.60201      4.79723        -1.198380     -2.625786     -0.057877
      0.26790     -1.98384      5.14844         0.070761     -0.045562     -0.045878
      1.41767     -2.46875      3.74947        -0.064820     -0.114543      0.073410
      1.91945     -2.70813      5.53112        -0.140535     -0.108799     -0.047788
     -5.02552     -1.76317      9.71726         0.007424      0.022221      0.003255
     -4.20442     -3.37786      7.78837        -0.002837      0.008006     -0.008318
     -3.33865     -0.86294      7.87331        -0.012856      0.026795      0.012860
     -1.75665      0.13343      9.79163         0.003867      0.013960      0.000166
     -1.74359      1.34593      2.42611         0.005194      0.011943      0.002907
     -1.71990      1.12454      7.34790        -0.032084      0.033322      0.030112
     -1.04316      1.89668      4.89501        -0.008423     -0.002833     -0.001409
     -0.78935      3.52055      6.96775        -0.033437     -0.007302      0.005400
     -0.73988     -1.33982      7.78414        -0.007890     -0.021382     -0.017597
     -0.52593     -1.04420     11.90054         0.007739      0.003519      0.001572
     -4.40862      1.98382      9.65545         0.960211      0.812793      0.010383
      0.72637     -3.49352      7.68676         0.012268     -0.000893     -0.068298
      0.84626      5.57022      6.65791         0.005442     -0.005763     -0.009070
      0.77304      1.10456      3.06634         0.000720      0.037705     -0.114587
      0.87982     -1.86751      9.83240        -0.008146     -0.002713     -0.001058
      0.87869      1.42926      6.69984        -0.011359      0.031839      0.096319
      1.47922     -4.91917      9.80377         0.012128      0.013833     -0.004740
      1.92749     -1.15023      7.53040        -0.006780     -0.036431     -0.039318
      1.96356     -0.46181      4.85543         0.158703      0.617699      0.072139
     -2.08985      1.05843     12.22231         0.009056      0.027873     -0.038745
     -5.85282     -1.32755      7.24047         0.003162      0.009656      0.001844
     -1.75143      5.95297      7.17168        -0.022872     -0.037129      0.055957
     -0.58667     -5.67618      8.26782         0.032710      0.079335     -0.210636
      3.69768      0.89821      6.61908         0.029212      0.019338      0.098621
      4.54355      3.39212      6.99062         0.010641      0.009424      0.001711
     -4.60360     -1.84064      8.14825        -0.004076     -0.015364      0.005796
     -1.87206     -0.25030      8.20104         0.013469     -0.005582     -0.002922
     -1.86734     -0.30649     11.36328         0.004136     -0.017680      0.011189
     -0.66489      5.03206      6.38694        -0.027691      0.023953      0.035160
     -0.60448      1.96088      6.47200         0.047548     -0.017176     -0.012618
     -0.56496      1.96710      3.34162         0.054018     -0.030254     -0.008520
      0.73185     -1.93449      8.22395         0.023196      0.027927      0.000596
      0.75670     -1.94239     11.43904         0.006592     -0.003360      0.004357
      0.88072     -4.99825      8.30446        -0.031142     -0.032202      0.019399
      2.09078      0.23532      3.40789         0.004690      0.048224      0.233479
      4.92771      1.87746      6.46554        -0.012781     -0.016995      0.013312
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.84623765 eV

  ML energy  without entropy=     -319.84623765  ML energy(sigma->0) =     -319.84623765

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.31115668 E(eV): -.31984624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      203  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.66662   -15.48740   -14.00249    -0.26628    -1.42743    -0.41378
  in kB     -31.19739   -30.84051   -27.88357    -0.53024    -2.84249    -0.82397
  external pressure =      -29.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.97 kB
  Total+kin.   -31.197     -30.840     -27.884      -0.530      -2.842      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12502      0.22751      6.49526         0.015105      0.010846     -0.214038
      0.33771     -4.05036      4.78640         0.127777      1.260032      0.113479
      1.10941     -2.60297      4.79721        -1.199772     -2.628830     -0.057912
      0.26801     -1.98391      5.14837         0.071182     -0.046103     -0.046120
      1.41758     -2.46892      3.74957        -0.065142     -0.115254      0.073813
      1.91924     -2.70829      5.53105        -0.141164     -0.109386     -0.048017
     -5.02551     -1.76317      9.71726         0.007430      0.022273      0.003293
     -4.20442     -3.37786      7.78836        -0.002845      0.008015     -0.008339
     -3.33866     -0.86293      7.87332        -0.012866      0.026755      0.012836
     -1.75664      0.13343      9.79163         0.003957      0.013930      0.000169
     -1.74359      1.34593      2.42611         0.005219      0.011963      0.002917
     -1.71991      1.12455      7.34791        -0.032111      0.033408      0.030156
     -1.04316      1.89668      4.89501        -0.008409     -0.002886     -0.001418
     -0.78936      3.52055      6.96775        -0.033551     -0.007295      0.005414
     -0.73989     -1.33983      7.78414        -0.007909     -0.021442     -0.017667
     -0.52593     -1.04420     11.90054         0.007754      0.003526      0.001578
     -4.40836      1.98404      9.65545         0.962642      0.814756      0.010542
      0.72637     -3.49352      7.68674         0.012337     -0.000875     -0.068511
      0.84626      5.57022      6.65791         0.005441     -0.005807     -0.009065
      0.77304      1.10457      3.06631         0.000770      0.037740     -0.114819
      0.87982     -1.86751      9.83240        -0.008174     -0.002722     -0.001074
      0.87868      1.42927      6.69987        -0.011369      0.031880      0.096554
      1.47922     -4.91917      9.80377         0.012129      0.013857     -0.004738
      1.92749     -1.15024      7.53039        -0.006830     -0.036559     -0.039600
      1.96360     -0.46164      4.85545         0.158408      0.617531      0.072340
     -2.08985      1.05843     12.22230         0.009113      0.027969     -0.038811
     -5.85282     -1.32755      7.24047         0.003168      0.009669      0.001843
     -1.75144      5.95296      7.17169        -0.022943     -0.037292      0.056312
     -0.58666     -5.67615      8.26776         0.032680      0.079430     -0.211051
      3.69768      0.89822      6.61911         0.029266      0.019367      0.098876
      4.54356      3.39213      6.99062         0.010670      0.009437      0.001717
     -4.60361     -1.84064      8.14825        -0.004095     -0.015369      0.005841
     -1.87206     -0.25030      8.20104         0.013456     -0.005494     -0.002890
     -1.86734     -0.30649     11.36328         0.004094     -0.017589      0.011154
     -0.66490      5.03206      6.38695        -0.027795      0.024045      0.035265
     -0.60447      1.96088      6.47200         0.047591     -0.017164     -0.012582
     -0.56495      1.96709      3.34162         0.054127     -0.030307     -0.008555
      0.73185     -1.93449      8.22395         0.023239      0.027964      0.000564
      0.75670     -1.94239     11.43904         0.006607     -0.003362      0.004369
      0.88072     -4.99826      8.30447        -0.031179     -0.032246      0.019372
      2.09078      0.23533      3.40792         0.004748      0.048595      0.233425
      4.92771      1.87745      6.46554        -0.012756     -0.017005      0.013378
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85057044 eV

  ML energy  without entropy=     -319.85057044  ML energy(sigma->0) =     -319.85057044

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.31243421 E(eV): -.31985057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      204  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.66891   -15.48882   -14.00362    -0.26741    -1.42828    -0.41365
  in kB     -31.20194   -30.84334   -27.88580    -0.53250    -2.84418    -0.82372
  external pressure =      -29.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.98 kB
  Total+kin.   -31.202     -30.843     -27.886      -0.532      -2.844      -0.824
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12502      0.22751      6.49523         0.015246      0.011212     -0.213975
      0.33775     -4.04990      4.78645         0.127274      1.262081      0.113426
      1.10898     -2.60392      4.79719        -1.201090     -2.631723     -0.057944
      0.26811     -1.98397      5.14831         0.071600     -0.046645     -0.046362
      1.41748     -2.46909      3.74968        -0.065463     -0.115965      0.074210
      1.91904     -2.70845      5.53098        -0.141788     -0.109975     -0.048243
     -5.02551     -1.76316      9.71726         0.007436      0.022324      0.003331
     -4.20442     -3.37786      7.78836        -0.002853      0.008025     -0.008360
     -3.33866     -0.86292      7.87332        -0.012876      0.026712      0.012812
     -1.75664      0.13344      9.79163         0.004047      0.013900      0.000172
     -1.74359      1.34593      2.42611         0.005243      0.011983      0.002928
     -1.71992      1.12456      7.34792        -0.032136      0.033493      0.030199
     -1.04316      1.89667      4.89501        -0.008395     -0.002941     -0.001427
     -0.78936      3.52054      6.96775        -0.033664     -0.007286      0.005428
     -0.73989     -1.33983      7.78413        -0.007928     -0.021501     -0.017737
     -0.52593     -1.04420     11.90054         0.007769      0.003534      0.001584
     -4.40809      1.98426      9.65545         0.965030      0.816676      0.010702
      0.72637     -3.49352      7.68673         0.012406     -0.000856     -0.068722
      0.84626      5.57021      6.65791         0.005441     -0.005851     -0.009060
      0.77304      1.10458      3.06627         0.000820      0.037773     -0.115050
      0.87981     -1.86751      9.83240        -0.008202     -0.002732     -0.001090
      0.87868      1.42928      6.69990        -0.011379      0.031920      0.096787
      1.47922     -4.91917      9.80376         0.012129      0.013880     -0.004735
      1.92748     -1.15025      7.53038        -0.006880     -0.036686     -0.039884
      1.96364     -0.46147      4.85547         0.158104      0.617335      0.072539
     -2.08985      1.05844     12.22229         0.009170      0.028064     -0.038876
     -5.85282     -1.32755      7.24047         0.003174      0.009682      0.001841
     -1.75144      5.95295      7.17171        -0.023014     -0.037454      0.056667
     -0.58665     -5.67613      8.26771         0.032648      0.079522     -0.211460
      3.69769      0.89822      6.61913         0.029320      0.019396      0.099130
      4.54356      3.39213      6.99062         0.010699      0.009450      0.001724
     -4.60361     -1.84065      8.14825        -0.004113     -0.015373      0.005887
     -1.87206     -0.25030      8.20104         0.013441     -0.005405     -0.002858
     -1.86734     -0.30649     11.36328         0.004051     -0.017497      0.011119
     -0.66490      5.03206      6.38695        -0.027898      0.024139      0.035370
     -0.60447      1.96088      6.47200         0.047633     -0.017151     -0.012544
     -0.56494      1.96709      3.34162         0.054234     -0.030359     -0.008591
      0.73186     -1.93448      8.22395         0.023282      0.028001      0.000531
      0.75670     -1.94239     11.43904         0.006622     -0.003364      0.004381
      0.88071     -4.99826      8.30447        -0.031214     -0.032289      0.019343
      2.09078      0.23533      3.40796         0.004807      0.048966      0.233363
      4.92770      1.87745      6.46554        -0.012731     -0.017014      0.013444
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85490560 eV

  ML energy  without entropy=     -319.85490560  ML energy(sigma->0) =     -319.85490560

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.31371099 E(eV): -.31985491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      205  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67111   -15.49009   -14.00472    -0.26843    -1.42913    -0.41352
  in kB     -31.20633   -30.84586   -27.88799    -0.53454    -2.84587    -0.82346
  external pressure =      -29.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.98 kB
  Total+kin.   -31.206     -30.845     -27.888      -0.534      -2.846      -0.823
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12502      0.22752      6.49519         0.015388      0.011580     -0.213904
      0.33780     -4.04944      4.78649         0.126749      1.264048      0.113367
      1.10854     -2.60488      4.79717        -1.202335     -2.634464     -0.057973
      0.26822     -1.98404      5.14824         0.072014     -0.047188     -0.046601
      1.41739     -2.46926      3.74979        -0.065781     -0.116676      0.074604
      1.91883     -2.70861      5.53091        -0.142407     -0.110564     -0.048464
     -5.02551     -1.76316      9.71726         0.007441      0.022374      0.003370
     -4.20442     -3.37786      7.78836        -0.002861      0.008034     -0.008381
     -3.33866     -0.86292      7.87332        -0.012886      0.026669      0.012788
     -1.75664      0.13344      9.79163         0.004137      0.013869      0.000175
     -1.74358      1.34594      2.42611         0.005268      0.012003      0.002938
     -1.71993      1.12457      7.34792        -0.032160      0.033577      0.030240
     -1.04317      1.89667      4.89501        -0.008380     -0.002996     -0.001437
     -0.78937      3.52054      6.96776        -0.033776     -0.007278      0.005442
     -0.73989     -1.33984      7.78413        -0.007947     -0.021559     -0.017806
     -0.52593     -1.04420     11.90054         0.007783      0.003541      0.001589
     -4.40783      1.98449      9.65546         0.967374      0.818553      0.010861
      0.72638     -3.49352      7.68671         0.012475     -0.000836     -0.068932
      0.84627      5.57021      6.65791         0.005440     -0.005896     -0.009055
      0.77304      1.10459      3.06624         0.000870      0.037806     -0.115278
      0.87981     -1.86751      9.83240        -0.008229     -0.002741     -0.001106
      0.87868      1.42929      6.69992        -0.011388      0.031959      0.097018
      1.47923     -4.91916      9.80376         0.012129      0.013903     -0.004733
      1.92748     -1.15026      7.53037        -0.006930     -0.036812     -0.040167
      1.96369     -0.46130      4.85549         0.157791      0.617112      0.072736
     -2.08985      1.05845     12.22228         0.009228      0.028159     -0.038940
     -5.85282     -1.32754      7.24047         0.003180      0.009694      0.001839
     -1.75145      5.95294      7.17172        -0.023084     -0.037617      0.057024
     -0.58665     -5.67611      8.26765         0.032614      0.079612     -0.211864
      3.69770      0.89823      6.61916         0.029373      0.019423      0.099382
      4.54356      3.39213      6.99062         0.010728      0.009462      0.001730
     -4.60361     -1.84065      8.14825        -0.004132     -0.015375      0.005933
     -1.87205     -0.25030      8.20104         0.013425     -0.005314     -0.002826
     -1.86734     -0.30650     11.36328         0.004007     -0.017403      0.011083
     -0.66491      5.03207      6.38696        -0.028002      0.024232      0.035475
     -0.60446      1.96088      6.47199         0.047672     -0.017137     -0.012506
     -0.56493      1.96708      3.34162         0.054340     -0.030410     -0.008626
      0.73186     -1.93448      8.22395         0.023324      0.028037      0.000498
      0.75670     -1.94240     11.43904         0.006636     -0.003366      0.004394
      0.88071     -4.99827      8.30447        -0.031249     -0.032329      0.019312
      2.09078      0.23534      3.40800         0.004865      0.049337      0.233291
      4.92770      1.87745      6.46555        -0.012705     -0.017023      0.013510
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85924293 eV

  ML energy  without entropy=     -319.85924293  ML energy(sigma->0) =     -319.85924293

      MLFF:  cpu time      0.0098: real time      0.0175
     LOOP+:  cpu time      0.0098: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.31498703 E(eV): -.31985924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      206  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67324   -15.49125   -14.00580    -0.26934    -1.42998    -0.41338
  in kB     -31.21056   -30.84818   -27.89015    -0.53634    -2.84756    -0.82318
  external pressure =      -29.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.98 kB
  Total+kin.   -31.210     -30.848     -27.890      -0.536      -2.848      -0.823
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12503      0.22752      6.49516         0.015529      0.011949     -0.213824
      0.33785     -4.04898      4.78653         0.126200      1.265933      0.113303
      1.10810     -2.60584      4.79714        -1.203505     -2.637046     -0.057999
      0.26832     -1.98411      5.14817         0.072425     -0.047732     -0.046840
      1.41729     -2.46943      3.74990        -0.066097     -0.117387      0.074992
      1.91863     -2.70877      5.53084        -0.143021     -0.111153     -0.048682
     -5.02551     -1.76315      9.71726         0.007446      0.022424      0.003409
     -4.20442     -3.37785      7.78836        -0.002869      0.008043     -0.008402
     -3.33867     -0.86291      7.87333        -0.012895      0.026624      0.012762
     -1.75664      0.13344      9.79163         0.004228      0.013836      0.000178
     -1.74358      1.34594      2.42611         0.005292      0.012022      0.002949
     -1.71994      1.12458      7.34793        -0.032183      0.033661      0.030281
     -1.04317      1.89667      4.89501        -0.008364     -0.003050     -0.001446
     -0.78938      3.52054      6.96776        -0.033888     -0.007268      0.005456
     -0.73989     -1.33984      7.78412        -0.007966     -0.021617     -0.017875
     -0.52593     -1.04420     11.90054         0.007798      0.003548      0.001595
     -4.40757      1.98471      9.65546         0.969674      0.820387      0.011020
      0.72638     -3.49352      7.68669         0.012545     -0.000816     -0.069139
      0.84627      5.57021      6.65790         0.005439     -0.005941     -0.009049
      0.77304      1.10460      3.06621         0.000921      0.037837     -0.115504
      0.87981     -1.86751      9.83240        -0.008256     -0.002750     -0.001122
      0.87867      1.42930      6.69995        -0.011397      0.031997      0.097247
      1.47923     -4.91916      9.80376         0.012128      0.013925     -0.004730
      1.92748     -1.15027      7.53036        -0.006980     -0.036938     -0.040452
      1.96373     -0.46114      4.85551         0.157470      0.616863      0.072931
     -2.08984      1.05846     12.22227         0.009286      0.028254     -0.039002
     -5.85282     -1.32754      7.24047         0.003186      0.009707      0.001837
     -1.75145      5.95293      7.17174        -0.023154     -0.037778      0.057382
     -0.58664     -5.67609      8.26759         0.032578      0.079698     -0.212262
      3.69771      0.89823      6.61919         0.029424      0.019450      0.099632
      4.54357      3.39213      6.99062         0.010757      0.009474      0.001737
     -4.60361     -1.84065      8.14825        -0.004150     -0.015376      0.005979
     -1.87205     -0.25030      8.20104         0.013409     -0.005223     -0.002793
     -1.86734     -0.30650     11.36329         0.003963     -0.017308      0.011046
     -0.66491      5.03207      6.38696        -0.028105      0.024320      0.035578
     -0.60445      1.96087      6.47199         0.047710     -0.017122     -0.012466
     -0.56492      1.96708      3.34162         0.054445     -0.030460     -0.008661
      0.73186     -1.93448      8.22395         0.023365      0.028071      0.000465
      0.75670     -1.94240     11.43904         0.006650     -0.003367      0.004406
      0.88070     -4.99827      8.30448        -0.031282     -0.032368      0.019279
      2.09078      0.23535      3.40803         0.004924      0.049710      0.233209
      4.92770      1.87744      6.46555        -0.012678     -0.017031      0.013576
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.86358220 eV

  ML energy  without entropy=     -319.86358220  ML energy(sigma->0) =     -319.86358220

      MLFF:  cpu time      0.0099: real time      0.0142
     LOOP+:  cpu time      0.0099: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.31626235 E(eV): -.31986358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      207  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67527   -15.49221   -14.00686    -0.27014    -1.43081    -0.41324
  in kB     -31.21462   -30.85008   -27.89226    -0.53793    -2.84922    -0.82290
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.214     -30.850     -27.892      -0.538      -2.849      -0.823
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12503      0.22752      6.49512         0.015671      0.012319     -0.213736
      0.33789     -4.04852      4.78657         0.125629      1.267736      0.113232
      1.10767     -2.60680      4.79712        -1.204599     -2.639482     -0.058022
      0.26842     -1.98418      5.14810         0.072833     -0.048276     -0.047076
      1.41720     -2.46960      3.75001        -0.066412     -0.118099      0.075376
      1.91842     -2.70893      5.53077        -0.143630     -0.111744     -0.048895
     -5.02551     -1.76314      9.71726         0.007450      0.022472      0.003448
     -4.20442     -3.37785      7.78835        -0.002877      0.008051     -0.008422
     -3.33867     -0.86290      7.87333        -0.012904      0.026578      0.012737
     -1.75664      0.13345      9.79163         0.004319      0.013803      0.000181
     -1.74358      1.34594      2.42612         0.005317      0.012041      0.002959
     -1.71995      1.12459      7.34794        -0.032205      0.033743      0.030320
     -1.04317      1.89667      4.89501        -0.008349     -0.003104     -0.001456
     -0.78939      3.52054      6.96776        -0.034000     -0.007258      0.005469
     -0.73990     -1.33985      7.78412        -0.007984     -0.021673     -0.017943
     -0.52592     -1.04420     11.90054         0.007811      0.003555      0.001600
     -4.40730      1.98493      9.65546         0.971930      0.822176      0.011179
      0.72638     -3.49352      7.68667         0.012616     -0.000796     -0.069344
      0.84627      5.57021      6.65790         0.005438     -0.005986     -0.009043
      0.77304      1.10461      3.06618         0.000972      0.037867     -0.115727
      0.87981     -1.86751      9.83240        -0.008283     -0.002760     -0.001138
      0.87867      1.42931      6.69998        -0.011405      0.032033      0.097475
      1.47923     -4.91916      9.80376         0.012126      0.013947     -0.004727
      1.92748     -1.15028      7.53035        -0.007030     -0.037062     -0.040737
      1.96377     -0.46097      4.85553         0.157139      0.616586      0.073125
     -2.08984      1.05846     12.22226         0.009344      0.028348     -0.039063
     -5.85282     -1.32754      7.24047         0.003192      0.009718      0.001835
     -1.75146      5.95292      7.17176        -0.023224     -0.037940      0.057740
     -0.58663     -5.67607      8.26753         0.032540      0.079782     -0.212655
      3.69772      0.89824      6.61921         0.029475      0.019477      0.099880
      4.54357      3.39214      6.99062         0.010786      0.009486      0.001743
     -4.60361     -1.84065      8.14825        -0.004169     -0.015375      0.006025
     -1.87205     -0.25030      8.20104         0.013392     -0.005129     -0.002760
     -1.86733     -0.30650     11.36329         0.003918     -0.017211      0.011008
     -0.66491      5.03207      6.38697        -0.028209      0.024414      0.035683
     -0.60444      1.96087      6.47199         0.047745     -0.017106     -0.012424
     -0.56492      1.96707      3.34161         0.054548     -0.030509     -0.008697
      0.73187     -1.93447      8.22395         0.023406      0.028105      0.000431
      0.75670     -1.94240     11.43904         0.006664     -0.003369      0.004418
      0.88070     -4.99828      8.30448        -0.031314     -0.032405      0.019243
      2.09078      0.23536      3.40807         0.004983      0.050082      0.233118
      4.92770      1.87744      6.46555        -0.012650     -0.017038      0.013642
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.86792321 eV

  ML energy  without entropy=     -319.86792321  ML energy(sigma->0) =     -319.86792321

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.31753695 E(eV): -.31986792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      208  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67722   -15.49301   -14.00790    -0.27082    -1.43164    -0.41309
  in kB     -31.21850   -30.85167   -27.89434    -0.53930    -2.85087    -0.82260
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.218     -30.851     -27.894      -0.539      -2.851      -0.823
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12503      0.22752      6.49509         0.015813      0.012692     -0.213639
      0.33794     -4.04806      4.78661         0.125035      1.269454      0.113156
      1.10723     -2.60775      4.79710        -1.205617     -2.641763     -0.058044
      0.26853     -1.98425      5.14804         0.073238     -0.048821     -0.047311
      1.41710     -2.46977      3.75012        -0.066724     -0.118810      0.075755
      1.91821     -2.70909      5.53070        -0.144235     -0.112335     -0.049104
     -5.02550     -1.76314      9.71726         0.007454      0.022520      0.003487
     -4.20442     -3.37785      7.78835        -0.002885      0.008060     -0.008442
     -3.33867     -0.86289      7.87333        -0.012912      0.026531      0.012710
     -1.75664      0.13345      9.79163         0.004410      0.013769      0.000184
     -1.74358      1.34595      2.42612         0.005341      0.012059      0.002969
     -1.71996      1.12460      7.34795        -0.032225      0.033825      0.030359
     -1.04317      1.89667      4.89501        -0.008333     -0.003157     -0.001465
     -0.78940      3.52054      6.96776        -0.034111     -0.007248      0.005482
     -0.73990     -1.33985      7.78411        -0.008003     -0.021729     -0.018011
     -0.52592     -1.04420     11.90054         0.007825      0.003563      0.001606
     -4.40704      1.98516      9.65547         0.974141      0.823921      0.011338
      0.72639     -3.49352      7.68665         0.012686     -0.000774     -0.069547
      0.84627      5.57021      6.65790         0.005437     -0.006032     -0.009036
      0.77304      1.10462      3.06615         0.001023      0.037895     -0.115948
      0.87981     -1.86751      9.83240        -0.008310     -0.002769     -0.001155
      0.87867      1.42931      6.70000        -0.011412      0.032069      0.097701
      1.47924     -4.91915      9.80376         0.012124      0.013969     -0.004724
      1.92748     -1.15029      7.53034        -0.007081     -0.037186     -0.041023
      1.96382     -0.46080      4.85555         0.156800      0.616283      0.073316
     -2.08984      1.05847     12.22225         0.009403      0.028442     -0.039123
     -5.85282     -1.32754      7.24047         0.003197      0.009730      0.001833
     -1.75147      5.95291      7.17177        -0.023293     -0.038101      0.058100
     -0.58662     -5.67604      8.26748         0.032500      0.079864     -0.213043
      3.69772      0.89824      6.61924         0.029524      0.019503      0.100127
      4.54357      3.39214      6.99062         0.010814      0.009498      0.001750
     -4.60361     -1.84066      8.14825        -0.004187     -0.015373      0.006072
     -1.87205     -0.25031      8.20103         0.013374     -0.005034     -0.002727
     -1.86733     -0.30650     11.36329         0.003873     -0.017113      0.010969
     -0.66492      5.03208      6.38698        -0.028313      0.024508      0.035787
     -0.60444      1.96087      6.47199         0.047779     -0.017090     -0.012381
     -0.56491      1.96707      3.34161         0.054650     -0.030557     -0.008732
      0.73187     -1.93447      8.22395         0.023446      0.028137      0.000396
      0.75670     -1.94240     11.43904         0.006678     -0.003370      0.004430
      0.88069     -4.99828      8.30448        -0.031346     -0.032440      0.019204
      2.09078      0.23537      3.40810         0.005042      0.050455      0.233017
      4.92770      1.87744      6.46555        -0.012622     -0.017044      0.013708
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.87226573 eV

  ML energy  without entropy=     -319.87226573  ML energy(sigma->0) =     -319.87226573

      MLFF:  cpu time      0.0098: real time      0.0203
     LOOP+:  cpu time      0.0098: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.31881086 E(eV): -.31987227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      209  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67908   -15.49364   -14.00893    -0.27139    -1.43246    -0.41293
  in kB     -31.22221   -30.85294   -27.89637    -0.54043    -2.85250    -0.82228
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.222     -30.852     -27.896      -0.540      -2.852      -0.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12503      0.22752      6.49505         0.015954      0.013065     -0.213534
      0.33798     -4.04760      4.78665         0.124417      1.271087      0.113074
      1.10679     -2.60871      4.79708        -1.206557     -2.643888     -0.058064
      0.26864     -1.98432      5.14797         0.073639     -0.049366     -0.047545
      1.41700     -2.46994      3.75022        -0.067033     -0.119520      0.076129
      1.91800     -2.70925      5.53063        -0.144834     -0.112927     -0.049309
     -5.02550     -1.76313      9.71726         0.007458      0.022568      0.003527
     -4.20442     -3.37785      7.78835        -0.002893      0.008068     -0.008462
     -3.33868     -0.86289      7.87334        -0.012920      0.026482      0.012683
     -1.75664      0.13345      9.79163         0.004502      0.013734      0.000187
     -1.74358      1.34595      2.42612         0.005365      0.012078      0.002980
     -1.71997      1.12460      7.34796        -0.032243      0.033906      0.030396
     -1.04318      1.89667      4.89501        -0.008318     -0.003210     -0.001475
     -0.78941      3.52053      6.96776        -0.034222     -0.007237      0.005495
     -0.73990     -1.33986      7.78411        -0.008022     -0.021784     -0.018079
     -0.52592     -1.04420     11.90054         0.007838      0.003570      0.001611
     -4.40677      1.98538      9.65547         0.976307      0.825619      0.011497
      0.72639     -3.49352      7.68663         0.012758     -0.000752     -0.069748
      0.84627      5.57021      6.65790         0.005436     -0.006078     -0.009029
      0.77304      1.10463      3.06612         0.001076      0.037922     -0.116166
      0.87980     -1.86751      9.83240        -0.008337     -0.002778     -0.001171
      0.87867      1.42932      6.70003        -0.011419      0.032104      0.097925
      1.47924     -4.91915      9.80376         0.012121      0.013990     -0.004721
      1.92747     -1.15030      7.53033        -0.007131     -0.037308     -0.041310
      1.96386     -0.46063      4.85557         0.156452      0.615954      0.073505
     -2.08984      1.05848     12.22224         0.009462      0.028535     -0.039181
     -5.85282     -1.32753      7.24048         0.003203      0.009741      0.001831
     -1.75147      5.95290      7.17179        -0.023362     -0.038262      0.058460
     -0.58661     -5.67602      8.26742         0.032458      0.079942     -0.213426
      3.69773      0.89825      6.61927         0.029573      0.019528      0.100373
      4.54357      3.39214      6.99062         0.010843      0.009510      0.001756
     -4.60361     -1.84066      8.14825        -0.004205     -0.015370      0.006119
     -1.87205     -0.25031      8.20103         0.013355     -0.004938     -0.002693
     -1.86733     -0.30651     11.36329         0.003827     -0.017014      0.010930
     -0.66492      5.03208      6.38698        -0.028417      0.024602      0.035891
     -0.60443      1.96086      6.47199         0.047810     -0.017072     -0.012337
     -0.56490      1.96706      3.34161         0.054751     -0.030604     -0.008768
      0.73188     -1.93446      8.22395         0.023485      0.028168      0.000361
      0.75670     -1.94240     11.43904         0.006691     -0.003370      0.004441
      0.88069     -4.99829      8.30449        -0.031376     -0.032473      0.019164
      2.09078      0.23537      3.40814         0.005101      0.050829      0.232907
      4.92769      1.87744      6.46556        -0.012592     -0.017050      0.013774
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.87660957 eV

  ML energy  without entropy=     -319.87660957  ML energy(sigma->0) =     -319.87660957

      MLFF:  cpu time      0.0106: real time      0.0131
     LOOP+:  cpu time      0.0106: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.32008410 E(eV): -.31987661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      210  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68086   -15.49413   -14.00993    -0.27185    -1.43328    -0.41277
  in kB     -31.22574   -30.85391   -27.89837    -0.54134    -2.85413    -0.82196
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.226     -30.853     -27.898      -0.541      -2.854      -0.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12504      0.22753      6.49502         0.016096      0.013440     -0.213421
      0.33803     -4.04715      4.78669         0.123775      1.272636      0.112986
      1.10636     -2.60966      4.79706        -1.207421     -2.645858     -0.058081
      0.26874     -1.98439      5.14790         0.074037     -0.049912     -0.047777
      1.41691     -2.47011      3.75033        -0.067341     -0.120231      0.076498
      1.91779     -2.70942      5.53056        -0.145427     -0.113520     -0.049510
     -5.02550     -1.76312      9.71727         0.007461      0.022614      0.003567
     -4.20442     -3.37785      7.78835        -0.002901      0.008078     -0.008481
     -3.33868     -0.86288      7.87334        -0.012928      0.026432      0.012656
     -1.75664      0.13346      9.79163         0.004594      0.013698      0.000190
     -1.74358      1.34595      2.42612         0.005390      0.012096      0.002990
     -1.71997      1.12461      7.34797        -0.032261      0.033986      0.030432
     -1.04318      1.89667      4.89501        -0.008302     -0.003262     -0.001484
     -0.78942      3.52053      6.96776        -0.034332     -0.007225      0.005508
     -0.73990     -1.33987      7.78410        -0.008040     -0.021839     -0.018145
     -0.52592     -1.04420     11.90054         0.007851      0.003577      0.001616
     -4.40651      1.98560      9.65547         0.978426      0.827272      0.011656
      0.72639     -3.49352      7.68661         0.012829     -0.000730     -0.069947
      0.84627      5.57021      6.65789         0.005434     -0.006124     -0.009022
      0.77304      1.10464      3.06609         0.001128      0.037948     -0.116382
      0.87980     -1.86751      9.83240        -0.008363     -0.002787     -0.001187
      0.87866      1.42933      6.70006        -0.011426      0.032138      0.098148
      1.47924     -4.91914      9.80376         0.012117      0.014010     -0.004717
      1.92747     -1.15031      7.53032        -0.007181     -0.037430     -0.041597
      1.96390     -0.46047      4.85559         0.156096      0.615598      0.073692
     -2.08983      1.05849     12.22223         0.009522      0.028628     -0.039238
     -5.85282     -1.32753      7.24048         0.003208      0.009752      0.001829
     -1.75148      5.95289      7.17180        -0.023431     -0.038422      0.058822
     -0.58660     -5.67600      8.26736         0.032414      0.080018     -0.213803
      3.69774      0.89826      6.61930         0.029620      0.019552      0.100616
      4.54358      3.39214      6.99062         0.010871      0.009521      0.001762
     -4.60361     -1.84066      8.14825        -0.004223     -0.015365      0.006166
     -1.87204     -0.25031      8.20103         0.013335     -0.004840     -0.002658
     -1.86733     -0.30651     11.36329         0.003780     -0.016913      0.010890
     -0.66493      5.03209      6.38699        -0.028521      0.024697      0.035995
     -0.60442      1.96086      6.47199         0.047840     -0.017053     -0.012292
     -0.56489      1.96706      3.34161         0.054851     -0.030650     -0.008804
      0.73188     -1.93446      8.22395         0.023523      0.028198      0.000325
      0.75670     -1.94240     11.43904         0.006705     -0.003371      0.004453
      0.88068     -4.99829      8.30449        -0.031405     -0.032505      0.019121
      2.09078      0.23538      3.40818         0.005160      0.051203      0.232787
      4.92769      1.87743      6.46556        -0.012562     -0.017055      0.013840
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88095449 eV

  ML energy  without entropy=     -319.88095449  ML energy(sigma->0) =     -319.88095449

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.32135666 E(eV): -.31988095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      211  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68254   -15.49444   -14.01091    -0.27219    -1.43409    -0.41260
  in kB     -31.22910   -30.85453   -27.90033    -0.54202    -2.85575    -0.82162
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.229     -30.854     -27.900      -0.542      -2.856      -0.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12504      0.22753      6.49499         0.016238      0.013816     -0.213299
      0.33807     -4.04669      4.78673         0.123110      1.274098      0.112893
      1.10593     -2.61061      4.79704        -1.208207     -2.647669     -0.058095
      0.26885     -1.98446      5.14783         0.074432     -0.050458     -0.048007
      1.41681     -2.47029      3.75044        -0.067646     -0.120941      0.076862
      1.91758     -2.70958      5.53049        -0.146016     -0.114114     -0.049706
     -5.02550     -1.76312      9.71727         0.007464      0.022660      0.003607
     -4.20442     -3.37784      7.78835        -0.002909      0.008086     -0.008501
     -3.33869     -0.86287      7.87334        -0.012935      0.026381      0.012628
     -1.75664      0.13346      9.79163         0.004686      0.013662      0.000192
     -1.74358      1.34596      2.42612         0.005414      0.012114      0.003001
     -1.71998      1.12462      7.34797        -0.032277      0.034065      0.030467
     -1.04318      1.89667      4.89501        -0.008286     -0.003313     -0.001494
     -0.78943      3.52053      6.96776        -0.034441     -0.007213      0.005520
     -0.73990     -1.33987      7.78410        -0.008059     -0.021892     -0.018212
     -0.52591     -1.04419     11.90054         0.007863      0.003584      0.001621
     -4.40625      1.98583      9.65547         0.980499      0.828879      0.011814
      0.72640     -3.49352      7.68659         0.012901     -0.000707     -0.070144
      0.84627      5.57020      6.65789         0.005433     -0.006170     -0.009014
      0.77304      1.10465      3.06605         0.001181      0.037973     -0.116596
      0.87980     -1.86751      9.83240        -0.008389     -0.002797     -0.001204
      0.87866      1.42934      6.70008        -0.011431      0.032170      0.098369
      1.47925     -4.91914      9.80376         0.012113      0.014030     -0.004713
      1.92747     -1.15032      7.53031        -0.007231     -0.037551     -0.041885
      1.96394     -0.46030      4.85561         0.155731      0.615216      0.073877
     -2.08983      1.05850     12.22222         0.009581      0.028720     -0.039293
     -5.85281     -1.32753      7.24048         0.003214      0.009763      0.001826
     -1.75149      5.95288      7.17182        -0.023499     -0.038583      0.059184
     -0.58659     -5.67598      8.26730         0.032368      0.080091     -0.214175
      3.69775      0.89826      6.61932         0.029667      0.019576      0.100858
      4.54358      3.39215      6.99062         0.010899      0.009531      0.001769
     -4.60361     -1.84066      8.14825        -0.004242     -0.015359      0.006214
     -1.87204     -0.25031      8.20103         0.013314     -0.004741     -0.002624
     -1.86733     -0.30651     11.36330         0.003733     -0.016810      0.010849
     -0.66493      5.03209      6.38699        -0.028625      0.024791      0.036099
     -0.60441      1.96086      6.47198         0.047867     -0.017034     -0.012245
     -0.56488      1.96705      3.34161         0.054949     -0.030695     -0.008839
      0.73188     -1.93445      8.22395         0.023561      0.028228      0.000288
      0.75671     -1.94240     11.43904         0.006718     -0.003371      0.004465
      0.88068     -4.99830      8.30449        -0.031432     -0.032534      0.019075
      2.09078      0.23539      3.40821         0.005219      0.051577      0.232658
      4.92769      1.87743      6.46556        -0.012531     -0.017059      0.013907
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88530029 eV

  ML energy  without entropy=     -319.88530029  ML energy(sigma->0) =     -319.88530029

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.32262857 E(eV): -.31988530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      212  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68414   -15.49464   -14.01187    -0.27240    -1.43489    -0.41242
  in kB     -31.23228   -30.85491   -27.90225    -0.54243    -2.85733    -0.82127
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.232     -30.854     -27.902      -0.542      -2.857      -0.821
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12504      0.22753      6.49495         0.016380      0.014194     -0.213169
      0.33812     -4.04623      4.78677         0.122421      1.275474      0.112794
      1.10549     -2.61156      4.79702        -1.208916     -2.649314     -0.058108
      0.26896     -1.98453      5.14776         0.074823     -0.051004     -0.048235
      1.41671     -2.47046      3.75055        -0.067948     -0.121651      0.077220
      1.91737     -2.70974      5.53042        -0.146599     -0.114708     -0.049898
     -5.02550     -1.76311      9.71727         0.007466      0.022705      0.003648
     -4.20442     -3.37784      7.78834        -0.002918      0.008093     -0.008520
     -3.33869     -0.86287      7.87335        -0.012942      0.026328      0.012599
     -1.75663      0.13347      9.79163         0.004779      0.013624      0.000195
     -1.74357      1.34596      2.42612         0.005438      0.012131      0.003011
     -1.71999      1.12463      7.34798        -0.032292      0.034143      0.030501
     -1.04318      1.89667      4.89501        -0.008270     -0.003364     -0.001503
     -0.78944      3.52053      6.96777        -0.034550     -0.007200      0.005532
     -0.73991     -1.33988      7.78409        -0.008077     -0.021945     -0.018278
     -0.52591     -1.04419     11.90054         0.007876      0.003591      0.001627
     -4.40598      1.98605      9.65548         0.982525      0.830438      0.011973
      0.72640     -3.49352      7.68658         0.012974     -0.000683     -0.070338
      0.84628      5.57020      6.65789         0.005431     -0.006217     -0.009005
      0.77304      1.10466      3.06602         0.001234      0.037996     -0.116807
      0.87980     -1.86752      9.83240        -0.008416     -0.002806     -0.001220
      0.87866      1.42935      6.70011        -0.011437      0.032202      0.098589
      1.47925     -4.91914      9.80375         0.012108      0.014050     -0.004709
      1.92747     -1.15034      7.53029        -0.007282     -0.037671     -0.042173
      1.96398     -0.46013      4.85563         0.155358      0.614807      0.074060
     -2.08983      1.05850     12.22221         0.009641      0.028812     -0.039348
     -5.85281     -1.32753      7.24048         0.003219      0.009773      0.001824
     -1.75149      5.95287      7.17183        -0.023567     -0.038743      0.059548
     -0.58658     -5.67596      8.26724         0.032321      0.080161     -0.214542
      3.69776      0.89827      6.61935         0.029712      0.019599      0.101098
      4.54358      3.39215      6.99062         0.010927      0.009542      0.001775
     -4.60361     -1.84067      8.14826        -0.004258     -0.015357      0.006263
     -1.87204     -0.25031      8.20103         0.013293     -0.004640     -0.002588
     -1.86733     -0.30651     11.36330         0.003684     -0.016706      0.010807
     -0.66494      5.03209      6.38700        -0.028729      0.024886      0.036203
     -0.60441      1.96086      6.47198         0.047893     -0.017013     -0.012197
     -0.56487      1.96705      3.34161         0.055046     -0.030739     -0.008875
      0.73189     -1.93445      8.22395         0.023598      0.028256      0.000251
      0.75671     -1.94240     11.43904         0.006731     -0.003371      0.004476
      0.88067     -4.99830      8.30449        -0.031459     -0.032562      0.019027
      2.09079      0.23540      3.40825         0.005279      0.051952      0.232520
      4.92769      1.87743      6.46556        -0.012499     -0.017062      0.013973
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88964673 eV

  ML energy  without entropy=     -319.88964673  ML energy(sigma->0) =     -319.88964673

      MLFF:  cpu time      0.0106: real time      0.0199
     LOOP+:  cpu time      0.0106: real time      0.0199

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.32389985 E(eV): -.31988965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      213  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68565   -15.49463   -14.01282    -0.27249    -1.43569    -0.41224
  in kB     -31.23528   -30.85490   -27.90412    -0.54261    -2.85892    -0.82090
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.235     -30.854     -27.904      -0.542      -2.859      -0.821
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12504      0.22753      6.49492         0.016522      0.014573     -0.213031
      0.33816     -4.04577      4.78681         0.121708      1.276761      0.112690
      1.10506     -2.61251      4.79700        -1.209545     -2.650802     -0.058117
      0.26906     -1.98461      5.14769         0.075211     -0.051550     -0.048462
      1.41662     -2.47063      3.75067        -0.068248     -0.122361      0.077573
      1.91716     -2.70991      5.53034        -0.147176     -0.115302     -0.050085
     -5.02549     -1.76311      9.71727         0.007469      0.022749      0.003688
     -4.20442     -3.37784      7.78834        -0.002926      0.008101     -0.008539
     -3.33869     -0.86286      7.87335        -0.012948      0.026274      0.012570
     -1.75663      0.13347      9.79163         0.004872      0.013585      0.000198
     -1.74357      1.34596      2.42612         0.005462      0.012148      0.003021
     -1.72000      1.12464      7.34799        -0.032305      0.034220      0.030534
     -1.04318      1.89667      4.89501        -0.008252     -0.003417     -0.001513
     -0.78945      3.52053      6.96777        -0.034659     -0.007187      0.005544
     -0.73991     -1.33988      7.78409        -0.008096     -0.021997     -0.018343
     -0.52591     -1.04419     11.90054         0.007887      0.003599      0.001632
     -4.40572      1.98627      9.65548         0.984504      0.831949      0.012130
      0.72640     -3.49352      7.68656         0.013047     -0.000658     -0.070530
      0.84628      5.57020      6.65789         0.005429     -0.006265     -0.008996
      0.77304      1.10467      3.06599         0.001288      0.038018     -0.117016
      0.87979     -1.86752      9.83240        -0.008442     -0.002815     -0.001236
      0.87865      1.42936      6.70014        -0.011441      0.032232      0.098807
      1.47925     -4.91913      9.80375         0.012103      0.014069     -0.004705
      1.92747     -1.15035      7.53028        -0.007332     -0.037790     -0.042462
      1.96403     -0.45997      4.85565         0.154976      0.614372      0.074241
     -2.08983      1.05851     12.22220         0.009702      0.028903     -0.039400
     -5.85281     -1.32752      7.24048         0.003224      0.009783      0.001821
     -1.75150      5.95286      7.17185        -0.023635     -0.038902      0.059913
     -0.58657     -5.67594      8.26719         0.032271      0.080228     -0.214904
      3.69776      0.89827      6.61938         0.029756      0.019621      0.101337
      4.54359      3.39215      6.99062         0.010955      0.009552      0.001782
     -4.60361     -1.84067      8.14826        -0.004276     -0.015348      0.006311
     -1.87204     -0.25031      8.20103         0.013270     -0.004538     -0.002553
     -1.86733     -0.30652     11.36330         0.003636     -0.016600      0.010765
     -0.66494      5.03210      6.38700        -0.028834      0.024980      0.036307
     -0.60440      1.96085      6.47198         0.047916     -0.016992     -0.012148
     -0.56486      1.96704      3.34161         0.055141     -0.030782     -0.008910
      0.73189     -1.93444      8.22395         0.023635      0.028283      0.000213
      0.75671     -1.94240     11.43905         0.006744     -0.003371      0.004488
      0.88067     -4.99831      8.30450        -0.031484     -0.032588      0.018977
      2.09079      0.23540      3.40828         0.005338      0.052328      0.232371
      4.92769      1.87743      6.46556        -0.012466     -0.017065      0.014039
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89399359 eV

  ML energy  without entropy=     -319.89399359  ML energy(sigma->0) =     -319.89399359

      MLFF:  cpu time      0.0112: real time      0.0186
     LOOP+:  cpu time      0.0112: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.32517050 E(eV): -.31989399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      214  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68707   -15.49447   -14.01374    -0.27245    -1.43648    -0.41205
  in kB     -31.23811   -30.85459   -27.90595    -0.54253    -2.86050    -0.82052
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.238     -30.854     -27.906      -0.542      -2.860      -0.821
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12505      0.22753      6.49488         0.016664      0.014953     -0.212884
      0.33821     -4.04532      4.78685         0.120971      1.277961      0.112580
      1.10462     -2.61346      4.79698        -1.210098     -2.652125     -0.058124
      0.26917     -1.98468      5.14762         0.075595     -0.052096     -0.048687
      1.41652     -2.47081      3.75078        -0.068546     -0.123070      0.077921
      1.91695     -2.71007      5.53027        -0.147748     -0.115898     -0.050268
     -5.02549     -1.76310      9.71727         0.007470      0.022792      0.003729
     -4.20443     -3.37784      7.78834        -0.002935      0.008109     -0.008557
     -3.33870     -0.86285      7.87336        -0.012954      0.026219      0.012540
     -1.75663      0.13347      9.79163         0.004966      0.013546      0.000201
     -1.74357      1.34597      2.42612         0.005486      0.012165      0.003032
     -1.72001      1.12465      7.34800        -0.032318      0.034297      0.030566
     -1.04319      1.89667      4.89501        -0.008232     -0.003474     -0.001522
     -0.78946      3.52052      6.96777        -0.034767     -0.007172      0.005555
     -0.73991     -1.33989      7.78408        -0.008114     -0.022048     -0.018408
     -0.52591     -1.04419     11.90054         0.007899      0.003606      0.001636
     -4.40545      1.98650      9.65548         0.986434      0.833412      0.012288
      0.72641     -3.49352      7.68654         0.013120     -0.000633     -0.070720
      0.84628      5.57020      6.65789         0.005427     -0.006312     -0.008987
      0.77304      1.10468      3.06596         0.001343      0.038039     -0.117222
      0.87979     -1.86752      9.83240        -0.008468     -0.002824     -0.001253
      0.87865      1.42937      6.70016        -0.011445      0.032262      0.099023
      1.47926     -4.91913      9.80375         0.012097      0.014088     -0.004701
      1.92746     -1.15036      7.53027        -0.007382     -0.037909     -0.042752
      1.96407     -0.45980      4.85567         0.154586      0.613912      0.074420
     -2.08982      1.05852     12.22218         0.009763      0.028993     -0.039452
     -5.85281     -1.32752      7.24048         0.003230      0.009793      0.001818
     -1.75150      5.95285      7.17187        -0.023703     -0.039061      0.060278
     -0.58657     -5.67592      8.26713         0.032219      0.080293     -0.215260
      3.69777      0.89828      6.61941         0.029800      0.019643      0.101574
      4.54359      3.39215      6.99062         0.010982      0.009562      0.001788
     -4.60361     -1.84067      8.14826        -0.004294     -0.015338      0.006360
     -1.87204     -0.25031      8.20103         0.013247     -0.004435     -0.002517
     -1.86733     -0.30652     11.36330         0.003586     -0.016493      0.010721
     -0.66495      5.03210      6.38701        -0.028938      0.025075      0.036410
     -0.60439      1.96085      6.47198         0.047938     -0.016970     -0.012097
     -0.56486      1.96704      3.34161         0.055235     -0.030824     -0.008946
      0.73189     -1.93444      8.22395         0.023670      0.028308      0.000175
      0.75671     -1.94240     11.43905         0.006757     -0.003370      0.004499
      0.88066     -4.99831      8.30450        -0.031509     -0.032612      0.018924
      2.09079      0.23541      3.40832         0.005398      0.052703      0.232214
      4.92768      1.87742      6.46557        -0.012432     -0.017067      0.014106
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89834064 eV

  ML energy  without entropy=     -319.89834064  ML energy(sigma->0) =     -319.89834064

      MLFF:  cpu time      0.0105: real time      0.0127
     LOOP+:  cpu time      0.0105: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.32644054 E(eV): -.31989834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      215  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68840   -15.49417   -14.01464    -0.27227    -1.43727    -0.41185
  in kB     -31.24076   -30.85399   -27.90775    -0.54219    -2.86207    -0.82013
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.241     -30.854     -27.908      -0.542      -2.862      -0.820
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12505      0.22754      6.49485         0.016805      0.015335     -0.212729
      0.33825     -4.04486      4.78689         0.120209      1.279071      0.112464
      1.10419     -2.61441      4.79696        -1.210573     -2.653279     -0.058128
      0.26928     -1.98475      5.14755         0.075975     -0.052643     -0.048910
      1.41642     -2.47098      3.75089        -0.068841     -0.123779      0.078263
      1.91674     -2.71024      5.53020        -0.148314     -0.116494     -0.050446
     -5.02549     -1.76309      9.71727         0.007471      0.022835      0.003771
     -4.20443     -3.37783      7.78834        -0.002943      0.008116     -0.008576
     -3.33870     -0.86284      7.87336        -0.012960      0.026163      0.012510
     -1.75663      0.13348      9.79163         0.005059      0.013505      0.000203
     -1.74357      1.34597      2.42612         0.005511      0.012182      0.003042
     -1.72002      1.12466      7.34801        -0.032328      0.034372      0.030596
     -1.04319      1.89667      4.89501        -0.008209     -0.003536     -0.001532
     -0.78947      3.52052      6.96777        -0.034875     -0.007158      0.005567
     -0.73991     -1.33990      7.78408        -0.008133     -0.022098     -0.018472
     -0.52591     -1.04419     11.90055         0.007910      0.003613      0.001641
     -4.40519      1.98672      9.65549         0.988316      0.834826      0.012445
      0.72641     -3.49352      7.68652         0.013194     -0.000608     -0.070908
      0.84628      5.57020      6.65788         0.005424     -0.006360     -0.008977
      0.77304      1.10469      3.06593         0.001398      0.038058     -0.117426
      0.87979     -1.86752      9.83240        -0.008493     -0.002833     -0.001270
      0.87865      1.42937      6.70019        -0.011449      0.032291      0.099237
      1.47926     -4.91912      9.80375         0.012090      0.014107     -0.004696
      1.92746     -1.15037      7.53026        -0.007433     -0.038026     -0.043043
      1.96411     -0.45964      4.85569         0.154187      0.613425      0.074597
     -2.08982      1.05853     12.22217         0.009824      0.029083     -0.039502
     -5.85281     -1.32752      7.24048         0.003235      0.009802      0.001815
     -1.75151      5.95284      7.17188        -0.023770     -0.039220      0.060645
     -0.58656     -5.67589      8.26707         0.032165      0.080354     -0.215611
      3.69778      0.89828      6.61943         0.029842      0.019664      0.101809
      4.54359      3.39216      6.99062         0.011010      0.009572      0.001794
     -4.60361     -1.84067      8.14826        -0.004312     -0.015327      0.006409
     -1.87203     -0.25031      8.20103         0.013223     -0.004330     -0.002481
     -1.86733     -0.30652     11.36330         0.003536     -0.016384      0.010677
     -0.66495      5.03210      6.38701        -0.029043      0.025170      0.036514
     -0.60438      1.96085      6.47198         0.047957     -0.016946     -0.012045
     -0.56485      1.96704      3.34160         0.055328     -0.030865     -0.008982
      0.73190     -1.93444      8.22395         0.023705      0.028333      0.000136
      0.75671     -1.94240     11.43905         0.006770     -0.003370      0.004510
      0.88066     -4.99832      8.30450        -0.031532     -0.032634      0.018869
      2.09079      0.23542      3.40835         0.005458      0.053079      0.232046
      4.92768      1.87742      6.46557        -0.012398     -0.017068      0.014172
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90268765 eV

  ML energy  without entropy=     -319.90268765  ML energy(sigma->0) =     -319.90268765

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.32770998 E(eV): -.31990269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      216  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68964   -15.49372   -14.01552    -0.27196    -1.43805    -0.41164
  in kB     -31.24323   -30.85309   -27.90950    -0.54157    -2.86363    -0.81972
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.243     -30.853     -27.909      -0.541      -2.864      -0.820
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12505      0.22754      6.49482         0.016947      0.015718     -0.212565
      0.33829     -4.04440      4.78693         0.119423      1.280091      0.112343
      1.10376     -2.61536      4.79694        -1.210969     -2.654265     -0.058130
      0.26939     -1.98483      5.14748         0.076352     -0.053188     -0.049131
      1.41632     -2.47116      3.75100        -0.069133     -0.124487      0.078599
      1.91653     -2.71040      5.53013        -0.148874     -0.117090     -0.050620
     -5.02549     -1.76309      9.71727         0.007472      0.022877      0.003812
     -4.20443     -3.37783      7.78833        -0.002951      0.008123     -0.008594
     -3.33870     -0.86284      7.87336        -0.012965      0.026106      0.012479
     -1.75663      0.13348      9.79163         0.005154      0.013463      0.000206
     -1.74357      1.34597      2.42612         0.005535      0.012198      0.003052
     -1.72003      1.12467      7.34802        -0.032338      0.034447      0.030626
     -1.04319      1.89666      4.89501        -0.008183     -0.003602     -0.001542
     -0.78948      3.52052      6.96777        -0.034982     -0.007143      0.005578
     -0.73992     -1.33990      7.78407        -0.008151     -0.022147     -0.018535
     -0.52590     -1.04419     11.90055         0.007921      0.003620      0.001646
     -4.40492      1.98694      9.65549         0.990148      0.836190      0.012602
      0.72641     -3.49352      7.68650         0.013268     -0.000581     -0.071094
      0.84628      5.57020      6.65788         0.005422     -0.006408     -0.008966
      0.77304      1.10470      3.06590         0.001453      0.038076     -0.117627
      0.87979     -1.86752      9.83240        -0.008519     -0.002842     -0.001286
      0.87864      1.42938      6.70022        -0.011452      0.032318      0.099450
      1.47926     -4.91912      9.80375         0.012083      0.014124     -0.004692
      1.92746     -1.15038      7.53025        -0.007483     -0.038142     -0.043334
      1.96415     -0.45947      4.85571         0.153780      0.612912      0.074771
     -2.08982      1.05853     12.22216         0.009885      0.029173     -0.039551
     -5.85281     -1.32751      7.24048         0.003240      0.009812      0.001812
     -1.75152      5.95283      7.17190        -0.023837     -0.039379      0.061013
     -0.58655     -5.67587      8.26701         0.032109      0.080413     -0.215957
      3.69779      0.89829      6.61946         0.029883      0.019684      0.102042
      4.54360      3.39216      6.99062         0.011037      0.009581      0.001801
     -4.60361     -1.84067      8.14826        -0.004329     -0.015315      0.006458
     -1.87203     -0.25031      8.20103         0.013198     -0.004224     -0.002444
     -1.86733     -0.30652     11.36330         0.003486     -0.016274      0.010632
     -0.66495      5.03211      6.38702        -0.029147      0.025265      0.036617
     -0.60438      1.96085      6.47197         0.047975     -0.016922     -0.011992
     -0.56484      1.96703      3.34160         0.055420     -0.030905     -0.009018
      0.73190     -1.93443      8.22395         0.023740      0.028357      0.000096
      0.75671     -1.94240     11.43905         0.006782     -0.003369      0.004521
      0.88065     -4.99832      8.30451        -0.031554     -0.032654      0.018811
      2.09079      0.23543      3.40839         0.005518      0.053456      0.231869
      4.92768      1.87742      6.46557        -0.012362     -0.017068      0.014239
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90703438 eV

  ML energy  without entropy=     -319.90703438  ML energy(sigma->0) =     -319.90703438

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.32897883 E(eV): -.31990703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      217  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69080   -15.49312   -14.01638    -0.27152    -1.43883    -0.41143
  in kB     -31.24553   -30.85189   -27.91121    -0.54068    -2.86518    -0.81930
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.245     -30.851     -27.911      -0.540      -2.865      -0.819
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12505      0.22754      6.49478         0.017089      0.016103     -0.212393
      0.33833     -4.04395      4.78697         0.118612      1.281021      0.112216
      1.10333     -2.61630      4.79691        -1.211286     -2.655082     -0.058129
      0.26950     -1.98490      5.14741         0.076725     -0.053734     -0.049351
      1.41622     -2.47134      3.75111        -0.069423     -0.125195      0.078930
      1.91632     -2.71057      5.53006        -0.149428     -0.117687     -0.050788
     -5.02549     -1.76308      9.71727         0.007473      0.022918      0.003854
     -4.20443     -3.37783      7.78833        -0.002960      0.008130     -0.008612
     -3.33871     -0.86283      7.87337        -0.012970      0.026047      0.012448
     -1.75663      0.13348      9.79163         0.005248      0.013421      0.000209
     -1.74357      1.34598      2.42612         0.005559      0.012214      0.003062
     -1.72004      1.12468      7.34802        -0.032346      0.034521      0.030654
     -1.04319      1.89666      4.89501        -0.008156     -0.003672     -0.001552
     -0.78948      3.52052      6.96777        -0.035088     -0.007127      0.005588
     -0.73992     -1.33991      7.78407        -0.008170     -0.022196     -0.018598
     -0.52590     -1.04419     11.90055         0.007932      0.003627      0.001651
     -4.40466      1.98717      9.65549         0.991931      0.837504      0.012759
      0.72642     -3.49352      7.68648         0.013342     -0.000554     -0.071277
      0.84628      5.57019      6.65788         0.005419     -0.006457     -0.008955
      0.77304      1.10471      3.06587         0.001509      0.038093     -0.117826
      0.87979     -1.86752      9.83240        -0.008544     -0.002851     -0.001303
      0.87864      1.42939      6.70024        -0.011454      0.032345      0.099661
      1.47926     -4.91912      9.80375         0.012075      0.014142     -0.004687
      1.92746     -1.15039      7.53024        -0.007533     -0.038258     -0.043625
      1.96419     -0.45931      4.85573         0.153365      0.612374      0.074944
     -2.08982      1.05854     12.22215         0.009947      0.029262     -0.039598
     -5.85281     -1.32751      7.24048         0.003245      0.009820      0.001809
     -1.75152      5.95282      7.17192        -0.023903     -0.039537      0.061381
     -0.58654     -5.67585      8.26696         0.032051      0.080469     -0.216298
      3.69780      0.89829      6.61949         0.029923      0.019704      0.102274
      4.54360      3.39216      6.99062         0.011064      0.009590      0.001807
     -4.60361     -1.84068      8.14826        -0.004347     -0.015302      0.006508
     -1.87203     -0.25031      8.20103         0.013172     -0.004116     -0.002407
     -1.86733     -0.30653     11.36330         0.003434     -0.016162      0.010587
     -0.66496      5.03211      6.38703        -0.029252      0.025360      0.036720
     -0.60437      1.96084      6.47197         0.047990     -0.016897     -0.011937
     -0.56483      1.96703      3.34160         0.055510     -0.030944     -0.009053
      0.73190     -1.93443      8.22395         0.023773      0.028379      0.000056
      0.75671     -1.94240     11.43905         0.006794     -0.003367      0.004532
      0.88065     -4.99833      8.30451        -0.031574     -0.032672      0.018751
      2.09079      0.23544      3.40842         0.005578      0.053832      0.231683
      4.92768      1.87742      6.46557        -0.012326     -0.017067      0.014305
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91138061 eV

  ML energy  without entropy=     -319.91138061  ML energy(sigma->0) =     -319.91138061

      MLFF:  cpu time      0.0098: real time      0.0202
     LOOP+:  cpu time      0.0098: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.33024712 E(eV): -.31991138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      218  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69186   -15.49236   -14.01721    -0.27093    -1.43960    -0.41121
  in kB     -31.24765   -30.85038   -27.91288    -0.53952    -2.86671    -0.81886
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.248     -30.850     -27.913      -0.539      -2.867      -0.819
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12506      0.22754      6.49475         0.017231      0.016488     -0.212212
      0.33838     -4.04349      4.78701         0.117776      1.281859      0.112084
      1.10290     -2.61725      4.79689        -1.211524     -2.655729     -0.058126
      0.26960     -1.98498      5.14734         0.077094     -0.054279     -0.049568
      1.41613     -2.47152      3.75122        -0.069710     -0.125901      0.079255
      1.91611     -2.71074      5.52998        -0.149977     -0.118285     -0.050952
     -5.02548     -1.76308      9.71727         0.007473      0.022959      0.003896
     -4.20443     -3.37783      7.78833        -0.002968      0.008137     -0.008629
     -3.33871     -0.86282      7.87337        -0.012974      0.025988      0.012416
     -1.75663      0.13349      9.79163         0.005343      0.013378      0.000211
     -1.74357      1.34598      2.42612         0.005583      0.012229      0.003073
     -1.72004      1.12469      7.34803        -0.032353      0.034593      0.030681
     -1.04320      1.89666      4.89501        -0.008125     -0.003747     -0.001562
     -0.78949      3.52052      6.96777        -0.035194     -0.007110      0.005599
     -0.73992     -1.33991      7.78406        -0.008188     -0.022243     -0.018661
     -0.52590     -1.04419     11.90055         0.007942      0.003634      0.001655
     -4.40439      1.98739      9.65550         0.993663      0.838767      0.012915
      0.72642     -3.49352      7.68646         0.013417     -0.000527     -0.071458
      0.84628      5.57019      6.65788         0.005417     -0.006506     -0.008944
      0.77304      1.10472      3.06583         0.001565      0.038109     -0.118023
      0.87978     -1.86752      9.83240        -0.008569     -0.002859     -0.001320
      0.87864      1.42940      6.70027        -0.011456      0.032370      0.099871
      1.47927     -4.91911      9.80375         0.012066      0.014159     -0.004682
      1.92746     -1.15040      7.53023        -0.007584     -0.038372     -0.043918
      1.96423     -0.45915      4.85575         0.152941      0.611810      0.075115
     -2.08981      1.05855     12.22214         0.010009      0.029350     -0.039644
     -5.85281     -1.32751      7.24048         0.003250      0.009829      0.001805
     -1.75153      5.95281      7.17193        -0.023969     -0.039695      0.061751
     -0.58653     -5.67583      8.26690         0.031991      0.080523     -0.216633
      3.69780      0.89830      6.61951         0.029962      0.019722      0.102504
      4.54360      3.39216      6.99062         0.011091      0.009599      0.001813
     -4.60362     -1.84068      8.14826        -0.004364     -0.015287      0.006558
     -1.87203     -0.25031      8.20103         0.013146     -0.004007     -0.002369
     -1.86733     -0.30653     11.36331         0.003382     -0.016049      0.010540
     -0.66496      5.03212      6.38703        -0.029356      0.025455      0.036824
     -0.60436      1.96084      6.47197         0.048003     -0.016871     -0.011881
     -0.56482      1.96702      3.34160         0.055599     -0.030982     -0.009089
      0.73191     -1.93442      8.22395         0.023806      0.028401      0.000015
      0.75671     -1.94240     11.43905         0.006806     -0.003366      0.004543
      0.88064     -4.99833      8.30451        -0.031594     -0.032688      0.018688
      2.09079      0.23545      3.40846         0.005638      0.054209      0.231487
      4.92768      1.87741      6.46557        -0.012289     -0.017066      0.014372
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91572609 eV

  ML energy  without entropy=     -319.91572609  ML energy(sigma->0) =     -319.91572609

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.33151484 E(eV): -.31991573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      219  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69283   -15.49147   -14.01803    -0.27022    -1.44036    -0.41099
  in kB     -31.24958   -30.84860   -27.91451    -0.53809    -2.86823    -0.81841
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.249     -30.848     -27.914      -0.538      -2.868      -0.818
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12506      0.22755      6.49471         0.017373      0.016875     -0.212023
      0.33842     -4.04303      4.78705         0.116915      1.282601      0.111947
      1.10247     -2.61819      4.79687        -1.211680     -2.656202     -0.058120
      0.26971     -1.98506      5.14727         0.077459     -0.054824     -0.049784
      1.41603     -2.47170      3.75134        -0.069994     -0.126607      0.079574
      1.91589     -2.71091      5.52991        -0.150519     -0.118883     -0.051111
     -5.02548     -1.76307      9.71727         0.007473      0.022999      0.003938
     -4.20443     -3.37783      7.78833        -0.002977      0.008144     -0.008646
     -3.33871     -0.86282      7.87337        -0.012978      0.025927      0.012384
     -1.75662      0.13349      9.79164         0.005437      0.013333      0.000214
     -1.74356      1.34598      2.42613         0.005607      0.012245      0.003083
     -1.72005      1.12470      7.34804        -0.032359      0.034665      0.030707
     -1.04320      1.89666      4.89501        -0.008092     -0.003826     -0.001573
     -0.78950      3.52052      6.96778        -0.035300     -0.007093      0.005609
     -0.73992     -1.33992      7.78406        -0.008206     -0.022290     -0.018723
     -0.52590     -1.04419     11.90055         0.007952      0.003642      0.001660
     -4.40413      1.98762      9.65550         0.995344      0.839978      0.013070
      0.72642     -3.49352      7.68644         0.013493     -0.000498     -0.071636
      0.84629      5.57019      6.65787         0.005414     -0.006555     -0.008932
      0.77304      1.10473      3.06580         0.001622      0.038123     -0.118217
      0.87978     -1.86752      9.83240        -0.008594     -0.002868     -0.001337
      0.87863      1.42941      6.70030        -0.011457      0.032395      0.100079
      1.47927     -4.91911      9.80375         0.012056      0.014175     -0.004676
      1.92745     -1.15041      7.53021        -0.007634     -0.038486     -0.044210
      1.96427     -0.45898      4.85577         0.152509      0.611220      0.075283
     -2.08981      1.05856     12.22213         0.010072      0.029438     -0.039688
     -5.85281     -1.32751      7.24048         0.003254      0.009837      0.001802
     -1.75154      5.95280      7.17195        -0.024035     -0.039853      0.062122
     -0.58652     -5.67581      8.26684         0.031929      0.080573     -0.216964
      3.69781      0.89830      6.61954         0.030000      0.019741      0.102733
      4.54360      3.39217      6.99062         0.011118      0.009607      0.001820
     -4.60362     -1.84068      8.14826        -0.004381     -0.015271      0.006608
     -1.87203     -0.25031      8.20103         0.013118     -0.003896     -0.002332
     -1.86733     -0.30653     11.36331         0.003330     -0.015934      0.010493
     -0.66497      5.03212      6.38704        -0.029461      0.025550      0.036927
     -0.60435      1.96084      6.47197         0.048015     -0.016841     -0.011824
     -0.56481      1.96702      3.34160         0.055687     -0.031019     -0.009125
      0.73191     -1.93442      8.22395         0.023838      0.028421     -0.000026
      0.75671     -1.94240     11.43905         0.006818     -0.003364      0.004554
      0.88064     -4.99834      8.30451        -0.031612     -0.032702      0.018623
      2.09079      0.23545      3.40850         0.005698      0.054587      0.231281
      4.92768      1.87741      6.46558        -0.012251     -0.017064      0.014439
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92007058 eV

  ML energy  without entropy=     -319.92007058  ML energy(sigma->0) =     -319.92007058

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.33278203 E(eV): -.31992007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      220  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69365   -15.49017   -14.01883    -0.26946    -1.44111    -0.41076
  in kB     -31.25122   -30.84601   -27.91609    -0.53658    -2.86973    -0.81795
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.251     -30.846     -27.916      -0.536      -2.870      -0.818
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12506      0.22755      6.49468         0.017515      0.017263     -0.211826
      0.33846     -4.04258      4.78709         0.116029      1.283254      0.111804
      1.10204     -2.61914      4.79685        -1.211733     -2.656553     -0.058113
      0.26982     -1.98514      5.14720         0.077820     -0.055367     -0.049997
      1.41593     -2.47188      3.75145        -0.070276     -0.127312      0.079887
      1.91568     -2.71108      5.52984        -0.151055     -0.119481     -0.051265
     -5.02548     -1.76306      9.71728         0.007472      0.023038      0.003981
     -4.20443     -3.37782      7.78832        -0.002986      0.008151     -0.008663
     -3.33872     -0.86281      7.87338        -0.012982      0.025865      0.012351
     -1.75662      0.13349      9.79164         0.005533      0.013288      0.000217
     -1.74356      1.34599      2.42613         0.005631      0.012260      0.003093
     -1.72006      1.12471      7.34805        -0.032363      0.034736      0.030732
     -1.04320      1.89666      4.89500        -0.008081     -0.003859     -0.001582
     -0.78951      3.52051      6.96778        -0.035405     -0.007076      0.005619
     -0.73992     -1.33993      7.78405        -0.008225     -0.022336     -0.018784
     -0.52590     -1.04419     11.90055         0.007962      0.003649      0.001664
     -4.40386      1.98784      9.65550         0.996974      0.841137      0.013225
      0.72643     -3.49352      7.68642         0.013569     -0.000469     -0.071812
      0.84629      5.57019      6.65787         0.005410     -0.006605     -0.008920
      0.77304      1.10474      3.06577         0.001679      0.038136     -0.118409
      0.87978     -1.86752      9.83240        -0.008619     -0.002877     -0.001354
      0.87863      1.42942      6.70032        -0.011457      0.032418      0.100285
      1.47927     -4.91911      9.80374         0.012046      0.014191     -0.004671
      1.92745     -1.15042      7.53020        -0.007684     -0.038599     -0.044504
      1.96431     -0.45882      4.85579         0.152070      0.610604      0.075450
     -2.08981      1.05857     12.22212         0.010135      0.029525     -0.039731
     -5.85281     -1.32750      7.24048         0.003259      0.009845      0.001798
     -1.75154      5.95279      7.17197        -0.024101     -0.040010      0.062493
     -0.58651     -5.67579      8.26678         0.031865      0.080621     -0.217289
      3.69782      0.89831      6.61957         0.030037      0.019758      0.102960
      4.54361      3.39217      6.99062         0.011145      0.009616      0.001826
     -4.60362     -1.84068      8.14826        -0.004398     -0.015255      0.006659
     -1.87202     -0.25031      8.20103         0.013090     -0.003784     -0.002293
     -1.86733     -0.30653     11.36331         0.003277     -0.015818      0.010445
     -0.66497      5.03212      6.38704        -0.029566      0.025645      0.037030
     -0.60435      1.96084      6.47197         0.048024     -0.016813     -0.011765
     -0.56481      1.96701      3.34160         0.055773     -0.031055     -0.009161
      0.73191     -1.93441      8.22395         0.023869      0.028440     -0.000069
      0.75671     -1.94240     11.43905         0.006830     -0.003362      0.004564
      0.88064     -4.99834      8.30452        -0.031630     -0.032714      0.018555
      2.09079      0.23546      3.40853         0.005758      0.054964      0.231066
      4.92767      1.87741      6.46558        -0.012212     -0.017061      0.014506
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92441388 eV

  ML energy  without entropy=     -319.92441388  ML energy(sigma->0) =     -319.92441388

      MLFF:  cpu time      0.0099: real time      0.0208
     LOOP+:  cpu time      0.0099: real time      0.0208

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.33404868 E(eV): -.31992441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      221  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69443   -15.48891   -14.01960    -0.26847    -1.44187    -0.41052
  in kB     -31.25277   -30.84351   -27.91764    -0.53460    -2.87123    -0.81747
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.253     -30.843     -27.918      -0.534      -2.871      -0.817
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12507      0.22755      6.49465         0.017656      0.017652     -0.211620
      0.33850     -4.04212      4.78713         0.115118      1.283813      0.111655
      1.10161     -2.62008      4.79683        -1.211726     -2.656685     -0.058102
      0.26993     -1.98521      5.14713         0.078178     -0.055910     -0.050209
      1.41583     -2.47206      3.75156        -0.070554     -0.128017      0.080194
      1.91546     -2.71124      5.52977        -0.151584     -0.120080     -0.051414
     -5.02548     -1.76306      9.71728         0.007471      0.023076      0.004024
     -4.20443     -3.37782      7.78832        -0.002994      0.008157     -0.008680
     -3.33872     -0.86280      7.87338        -0.012985      0.025801      0.012317
     -1.75662      0.13350      9.79164         0.005628      0.013242      0.000219
     -1.74356      1.34599      2.42613         0.005655      0.012275      0.003103
     -1.72007      1.12472      7.34806        -0.032366      0.034806      0.030756
     -1.04320      1.89666      4.89500        -0.008045     -0.003942     -0.001593
     -0.78952      3.52051      6.96778        -0.035509     -0.007057      0.005628
     -0.73993     -1.33993      7.78405        -0.008243     -0.022381     -0.018845
     -0.52589     -1.04419     11.90055         0.007971      0.003656      0.001669
     -4.40360      1.98806      9.65551         0.998551      0.842243      0.013380
      0.72643     -3.49352      7.68640         0.013645     -0.000440     -0.071986
      0.84629      5.57019      6.65787         0.005407     -0.006654     -0.008907
      0.77304      1.10475      3.06574         0.001737      0.038148     -0.118599
      0.87978     -1.86752      9.83240        -0.008643     -0.002886     -0.001371
      0.87863      1.42943      6.70035        -0.011457      0.032440      0.100490
      1.47928     -4.91910      9.80374         0.012036      0.014207     -0.004665
      1.92745     -1.15043      7.53019        -0.007735     -0.038710     -0.044798
      1.96436     -0.45866      4.85581         0.151622      0.609964      0.075614
     -2.08981      1.05857     12.22211         0.010198      0.029612     -0.039773
     -5.85281     -1.32750      7.24048         0.003264      0.009853      0.001795
     -1.75155      5.95278      7.17198        -0.024166     -0.040167      0.062866
     -0.58651     -5.67576      8.26672         0.031799      0.080666     -0.217609
      3.69783      0.89831      6.61960         0.030073      0.019775      0.103185
      4.54361      3.39217      6.99062         0.011171      0.009624      0.001832
     -4.60362     -1.84069      8.14826        -0.004415     -0.015237      0.006710
     -1.87202     -0.25031      8.20103         0.013061     -0.003671     -0.002255
     -1.86733     -0.30654     11.36331         0.003223     -0.015700      0.010396
     -0.66498      5.03213      6.38705        -0.029671      0.025741      0.037132
     -0.60434      1.96083      6.47196         0.048031     -0.016784     -0.011705
     -0.56480      1.96701      3.34160         0.055858     -0.031090     -0.009197
      0.73192     -1.93441      8.22395         0.023900      0.028458     -0.000112
      0.75672     -1.94240     11.43905         0.006842     -0.003360      0.004575
      0.88063     -4.99834      8.30452        -0.031645     -0.032724      0.018484
      2.09079      0.23547      3.40857         0.005818      0.055342      0.230841
      4.92767      1.87741      6.46558        -0.012172     -0.017057      0.014573
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92875575 eV

  ML energy  without entropy=     -319.92875575  ML energy(sigma->0) =     -319.92875575

      MLFF:  cpu time      0.0102: real time      0.0135
     LOOP+:  cpu time      0.0102: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.33531482 E(eV): -.31992876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      222  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69511   -15.48747   -14.02036    -0.26734    -1.44261    -0.41027
  in kB     -31.25412   -30.84065   -27.91914    -0.53235    -2.87272    -0.81698
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.254     -30.840     -27.919      -0.532      -2.873      -0.817
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12507      0.22755      6.49461         0.017798      0.018043     -0.211406
      0.33854     -4.04167      4.78717         0.114180      1.284277      0.111501
      1.10118     -2.62102      4.79681        -1.211634     -2.656645     -0.058089
      0.27005     -1.98529      5.14706         0.078531     -0.056453     -0.050418
      1.41573     -2.47224      3.75168        -0.070829     -0.128720      0.080495
      1.91525     -2.71141      5.52969        -0.152108     -0.120679     -0.051558
     -5.02548     -1.76305      9.71728         0.007469      0.023114      0.004067
     -4.20443     -3.37782      7.78832        -0.003003      0.008163     -0.008697
     -3.33872     -0.86280      7.87338        -0.012988      0.025737      0.012284
     -1.75662      0.13350      9.79164         0.005724      0.013194      0.000222
     -1.74356      1.34599      2.42613         0.005679      0.012289      0.003113
     -1.72008      1.12472      7.34806        -0.032367      0.034875      0.030778
     -1.04320      1.89666      4.89500        -0.008009     -0.004025     -0.001603
     -0.78953      3.52051      6.96778        -0.035613     -0.007039      0.005637
     -0.73993     -1.33994      7.78404        -0.008262     -0.022425     -0.018905
     -0.52589     -1.04418     11.90055         0.007980      0.003663      0.001673
     -4.40333      1.98829      9.65551         1.000076      0.843296      0.013534
      0.72644     -3.49352      7.68639         0.013722     -0.000409     -0.072157
      0.84629      5.57018      6.65787         0.005404     -0.006705     -0.008894
      0.77304      1.10476      3.06571         0.001795      0.038158     -0.118786
      0.87977     -1.86752      9.83240        -0.008668     -0.002894     -0.001388
      0.87863      1.42944      6.70038        -0.011456      0.032462      0.100692
      1.47928     -4.91910      9.80374         0.012024      0.014222     -0.004659
      1.92745     -1.15044      7.53018        -0.007785     -0.038821     -0.045093
      1.96440     -0.45850      4.85583         0.151165      0.609298      0.075776
     -2.08980      1.05858     12.22210         0.010261      0.029698     -0.039813
     -5.85281     -1.32750      7.24048         0.003268      0.009860      0.001791
     -1.75156      5.95277      7.17200        -0.024231     -0.040323      0.063240
     -0.58650     -5.67574      8.26667         0.031731      0.080708     -0.217923
      3.69784      0.89832      6.61962         0.030108      0.019791      0.103408
      4.54361      3.39217      6.99062         0.011198      0.009631      0.001838
     -4.60362     -1.84069      8.14827        -0.004432     -0.015218      0.006762
     -1.87202     -0.25031      8.20103         0.013031     -0.003556     -0.002216
     -1.86733     -0.30654     11.36331         0.003168     -0.015581      0.010347
     -0.66498      5.03213      6.38705        -0.029777      0.025836      0.037235
     -0.60433      1.96083      6.47196         0.048037     -0.016754     -0.011644
     -0.56479      1.96700      3.34159         0.055942     -0.031124     -0.009233
      0.73192     -1.93441      8.22395         0.023930      0.028475     -0.000156
      0.75672     -1.94240     11.43905         0.006853     -0.003357      0.004585
      0.88063     -4.99835      8.30452        -0.031660     -0.032732      0.018411
      2.09079      0.23548      3.40860         0.005879      0.055721      0.230607
      4.92767      1.87740      6.46558        -0.012131     -0.017052      0.014640
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93309593 eV

  ML energy  without entropy=     -319.93309593  ML energy(sigma->0) =     -319.93309593

      MLFF:  cpu time      0.0100: real time      0.0200
     LOOP+:  cpu time      0.0100: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.33658046 E(eV): -.31993310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      223  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69569   -15.48585   -14.02109    -0.26607    -1.44336    -0.41002
  in kB     -31.25528   -30.83742   -27.92059    -0.52984    -2.87420    -0.81648
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.255     -30.837     -27.921      -0.530      -2.874      -0.816
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12507      0.22756      6.49458         0.017940      0.018435     -0.211183
      0.33858     -4.04121      4.78721         0.113218      1.284646      0.111342
      1.10075     -2.62196      4.79679        -1.211458     -2.656433     -0.058074
      0.27016     -1.98537      5.14699         0.078880     -0.056994     -0.050626
      1.41563     -2.47242      3.75179        -0.071102     -0.129422      0.080789
      1.91503     -2.71159      5.52962        -0.152624     -0.121278     -0.051697
     -5.02547     -1.76305      9.71728         0.007467      0.023151      0.004111
     -4.20443     -3.37782      7.78832        -0.003012      0.008168     -0.008713
     -3.33873     -0.86279      7.87338        -0.012991      0.025672      0.012249
     -1.75662      0.13350      9.79164         0.005820      0.013146      0.000224
     -1.74356      1.34600      2.42613         0.005702      0.012303      0.003123
     -1.72009      1.12473      7.34807        -0.032368      0.034943      0.030800
     -1.04321      1.89666      4.89500        -0.007972     -0.004108     -0.001614
     -0.78954      3.52051      6.96778        -0.035716     -0.007019      0.005646
     -0.73993     -1.33994      7.78404        -0.008280     -0.022468     -0.018964
     -0.52589     -1.04418     11.90055         0.007989      0.003670      0.001677
     -4.40307      1.98851      9.65552         1.001548      0.844295      0.013687
      0.72644     -3.49352      7.68637         0.013799     -0.000379     -0.072326
      0.84629      5.57018      6.65786         0.005400     -0.006755     -0.008880
      0.77304      1.10477      3.06568         0.001854      0.038168     -0.118970
      0.87977     -1.86752      9.83240        -0.008692     -0.002903     -0.001405
      0.87862      1.42944      6.70040        -0.011455      0.032482      0.100894
      1.47928     -4.91909      9.80374         0.012012      0.014237     -0.004653
      1.92745     -1.15045      7.53017        -0.007835     -0.038931     -0.045388
      1.96444     -0.45833      4.85585         0.150701      0.608606      0.075937
     -2.08980      1.05859     12.22209         0.010325      0.029783     -0.039852
     -5.85280     -1.32750      7.24048         0.003273      0.009867      0.001787
     -1.75156      5.95275      7.17202        -0.024295     -0.040480      0.063615
     -0.58649     -5.67572      8.26661         0.031661      0.080747     -0.218233
      3.69784      0.89832      6.61965         0.030142      0.019806      0.103630
      4.54362      3.39218      6.99063         0.011224      0.009638      0.001845
     -4.60362     -1.84069      8.14827        -0.004448     -0.015198      0.006813
     -1.87202     -0.25032      8.20103         0.013001     -0.003439     -0.002176
     -1.86733     -0.30654     11.36331         0.003113     -0.015460      0.010296
     -0.66499      5.03214      6.38706        -0.029882      0.025932      0.037338
     -0.60433      1.96083      6.47196         0.048040     -0.016723     -0.011581
     -0.56478      1.96700      3.34159         0.056024     -0.031157     -0.009269
      0.73193     -1.93440      8.22395         0.023959      0.028491     -0.000200
      0.75672     -1.94240     11.43905         0.006864     -0.003354      0.004596
      0.88062     -4.99835      8.30453        -0.031674     -0.032738      0.018336
      2.09080      0.23549      3.40864         0.005939      0.056099      0.230362
      4.92767      1.87740      6.46559        -0.012090     -0.017047      0.014707
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93743419 eV

  ML energy  without entropy=     -319.93743419  ML energy(sigma->0) =     -319.93743419

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.33784561 E(eV): -.31993743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      224  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69617   -15.48405   -14.02180    -0.26467    -1.44409    -0.40976
  in kB     -31.25623   -30.83382   -27.92201    -0.52704    -2.87566    -0.81596
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.256     -30.833     -27.922      -0.527      -2.876      -0.816
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12507      0.22756      6.49455         0.018081      0.018828     -0.210951
      0.33862     -4.04076      4.78725         0.112229      1.284919      0.111177
      1.10032     -2.62290      4.79677        -1.211196     -2.656047     -0.058056
      0.27027     -1.98545      5.14692         0.079225     -0.057534     -0.050831
      1.41553     -2.47260      3.75190        -0.071371     -0.130123      0.081077
      1.91482     -2.71176      5.52955        -0.153135     -0.121878     -0.051831
     -5.02547     -1.76304      9.71728         0.007465      0.023187      0.004155
     -4.20443     -3.37782      7.78832        -0.003021      0.008174     -0.008729
     -3.33873     -0.86278      7.87339        -0.012993      0.025605      0.012215
     -1.75662      0.13351      9.79164         0.005916      0.013097      0.000227
     -1.74356      1.34600      2.42613         0.005726      0.012317      0.003134
     -1.72010      1.12474      7.34808        -0.032367      0.035011      0.030820
     -1.04321      1.89666      4.89500        -0.007934     -0.004192     -0.001624
     -0.78955      3.52051      6.96778        -0.035819     -0.006999      0.005655
     -0.73993     -1.33995      7.78403        -0.008298     -0.022510     -0.019023
     -0.52589     -1.04418     11.90055         0.007997      0.003677      0.001682
     -4.40280      1.98874      9.65552         1.002966      0.845238      0.013840
      0.72644     -3.49352      7.68635         0.013876     -0.000347     -0.072492
      0.84629      5.57018      6.65786         0.005396     -0.006806     -0.008866
      0.77304      1.10478      3.06564         0.001913      0.038175     -0.119152
      0.87977     -1.86752      9.83240        -0.008716     -0.002912     -0.001422
      0.87862      1.42945      6.70043        -0.011453      0.032501      0.101093
      1.47929     -4.91909      9.80374         0.011999      0.014251     -0.004647
      1.92744     -1.15046      7.53015        -0.007886     -0.039039     -0.045684
      1.96448     -0.45817      4.85587         0.150229      0.607890      0.076095
     -2.08980      1.05860     12.22208         0.010390      0.029868     -0.039889
     -5.85280     -1.32749      7.24048         0.003277      0.009874      0.001783
     -1.75157      5.95274      7.17203        -0.024359     -0.040635      0.063991
     -0.58648     -5.67570      8.26655         0.031589      0.080784     -0.218537
      3.69785      0.89833      6.61968         0.030174      0.019821      0.103850
      4.54362      3.39218      6.99063         0.011250      0.009645      0.001851
     -4.60362     -1.84069      8.14827        -0.004465     -0.015176      0.006866
     -1.87202     -0.25032      8.20103         0.012969     -0.003322     -0.002137
     -1.86733     -0.30654     11.36332         0.003057     -0.015338      0.010245
     -0.66499      5.03214      6.38706        -0.029987      0.026027      0.037441
     -0.60432      1.96083      6.47196         0.048041     -0.016691     -0.011516
     -0.56477      1.96699      3.34159         0.056105     -0.031189     -0.009305
      0.73193     -1.93440      8.22395         0.023987      0.028506     -0.000245
      0.75672     -1.94241     11.43905         0.006875     -0.003351      0.004606
      0.88062     -4.99836      8.30453        -0.031686     -0.032742      0.018258
      2.09080      0.23550      3.40867         0.006000      0.056478      0.230109
      4.92767      1.87740      6.46559        -0.012047     -0.017041      0.014774
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94177024 eV

  ML energy  without entropy=     -319.94177024  ML energy(sigma->0) =     -319.94177024

      MLFF:  cpu time      0.0099: real time      0.0231
     LOOP+:  cpu time      0.0099: real time      0.0231

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.33911029 E(eV): -.31994177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      225  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69654   -15.48205   -14.02249    -0.26313    -1.44482    -0.40949
  in kB     -31.25697   -30.82985   -27.92338    -0.52398    -2.87711    -0.81543
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.257     -30.829     -27.923      -0.524      -2.877      -0.815
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12508      0.22756      6.49451         0.018222      0.019222     -0.210711
      0.33866     -4.04031      4.78729         0.111215      1.285094      0.111007
      1.09989     -2.62384      4.79675        -1.210849     -2.655488     -0.058036
      0.27038     -1.98553      5.14684         0.079566     -0.058073     -0.051034
      1.41543     -2.47279      3.75202        -0.071637     -0.130823      0.081359
      1.91460     -2.71193      5.52947        -0.153638     -0.122477     -0.051959
     -5.02547     -1.76303      9.71728         0.007462      0.023222      0.004199
     -4.20443     -3.37781      7.78831        -0.003030      0.008179     -0.008745
     -3.33873     -0.86278      7.87339        -0.012995      0.025537      0.012179
     -1.75662      0.13351      9.79164         0.006013      0.013047      0.000229
     -1.74356      1.34600      2.42613         0.005750      0.012331      0.003144
     -1.72010      1.12475      7.34809        -0.032364      0.035077      0.030839
     -1.04321      1.89665      4.89500        -0.007896     -0.004276     -0.001635
     -0.78956      3.52050      6.96779        -0.035921     -0.006979      0.005663
     -0.73994     -1.33996      7.78403        -0.008317     -0.022552     -0.019081
     -0.52588     -1.04418     11.90055         0.008005      0.003684      0.001686
     -4.40254      1.98896      9.65552         1.004329      0.846127      0.013992
      0.72645     -3.49352      7.68633         0.013954     -0.000315     -0.072656
      0.84629      5.57018      6.65786         0.005392     -0.006857     -0.008852
      0.77304      1.10479      3.06561         0.001973      0.038182     -0.119332
      0.87977     -1.86753      9.83240        -0.008740     -0.002920     -0.001439
      0.87862      1.42946      6.70046        -0.011450      0.032519      0.101291
      1.47929     -4.91909      9.80374         0.011985      0.014265     -0.004641
      1.92744     -1.15047      7.53014        -0.007936     -0.039147     -0.045981
      1.96452     -0.45801      4.85589         0.149749      0.607149      0.076251
     -2.08979      1.05860     12.22207         0.010454      0.029952     -0.039925
     -5.85280     -1.32749      7.24048         0.003282      0.009881      0.001779
     -1.75158      5.95273      7.17205        -0.024423     -0.040791      0.064367
     -0.58647     -5.67568      8.26649         0.031514      0.080817     -0.218836
      3.69786      0.89833      6.61971         0.030206      0.019835      0.104069
      4.54362      3.39218      6.99063         0.011276      0.009652      0.001857
     -4.60362     -1.84070      8.14827        -0.004481     -0.015154      0.006918
     -1.87201     -0.25032      8.20103         0.012937     -0.003202     -0.002097
     -1.86733     -0.30655     11.36332         0.003001     -0.015214      0.010194
     -0.66499      5.03214      6.38707        -0.030093      0.026123      0.037544
     -0.60431      1.96082      6.47196         0.048040     -0.016658     -0.011450
     -0.56476      1.96699      3.34159         0.056185     -0.031220     -0.009342
      0.73193     -1.93439      8.22395         0.024015      0.028519     -0.000291
      0.75672     -1.94241     11.43905         0.006886     -0.003348      0.004616
      0.88061     -4.99836      8.30453        -0.031697     -0.032744      0.018177
      2.09080      0.23550      3.40871         0.006060      0.056857      0.229845
      4.92766      1.87740      6.46559        -0.012004     -0.017034      0.014841
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94610389 eV

  ML energy  without entropy=     -319.94610389  ML energy(sigma->0) =     -319.94610389

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.34037450 E(eV): -.31994610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      226  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69681   -15.47987   -14.02316    -0.26145    -1.44554    -0.40921
  in kB     -31.25752   -30.82550   -27.92471    -0.52063    -2.87855    -0.81488
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.257     -30.825     -27.925      -0.520      -2.879      -0.815
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12508      0.22757      6.49448         0.018364      0.019617     -0.210463
      0.33870     -4.03985      4.78733         0.110174      1.285172      0.110831
      1.09946     -2.62478      4.79673        -1.210415     -2.654752     -0.058013
      0.27049     -1.98562      5.14677         0.079902     -0.058610     -0.051235
      1.41532     -2.47297      3.75213        -0.071900     -0.131522      0.081633
      1.91438     -2.71210      5.52940        -0.154135     -0.123078     -0.052082
     -5.02547     -1.76303      9.71728         0.007459      0.023257      0.004243
     -4.20444     -3.37781      7.78831        -0.003039      0.008184     -0.008760
     -3.33874     -0.86277      7.87339        -0.012996      0.025469      0.012144
     -1.75661      0.13352      9.79164         0.006110      0.012995      0.000232
     -1.74355      1.34601      2.42613         0.005774      0.012344      0.003154
     -1.72011      1.12476      7.34810        -0.032360      0.035142      0.030857
     -1.04321      1.89665      4.89500        -0.007857     -0.004360     -0.001645
     -0.78957      3.52050      6.96779        -0.036023     -0.006957      0.005671
     -0.73994     -1.33996      7.78402        -0.008335     -0.022592     -0.019139
     -0.52588     -1.04418     11.90055         0.008013      0.003691      0.001690
     -4.40227      1.98918      9.65553         1.005637      0.846959      0.014143
      0.72645     -3.49352      7.68631         0.014033     -0.000282     -0.072817
      0.84630      5.57018      6.65786         0.005388     -0.006909     -0.008837
      0.77304      1.10480      3.06558         0.002033      0.038187     -0.119510
      0.87976     -1.86753      9.83240        -0.008763     -0.002929     -0.001456
      0.87861      1.42947      6.70048        -0.011447      0.032536      0.101488
      1.47929     -4.91908      9.80374         0.011971      0.014278     -0.004634
      1.92744     -1.15048      7.53013        -0.007986     -0.039254     -0.046278
      1.96456     -0.45785      4.85591         0.149261      0.606382      0.076405
     -2.08979      1.05861     12.22206         0.010519      0.030036     -0.039960
     -5.85280     -1.32749      7.24048         0.003286      0.009887      0.001775
     -1.75158      5.95272      7.17207        -0.024487     -0.040946      0.064745
     -0.58646     -5.67566      8.26644         0.031438      0.080848     -0.219130
      3.69787      0.89834      6.61973         0.030236      0.019848      0.104285
      4.54363      3.39218      6.99063         0.011302      0.009659      0.001863
     -4.60362     -1.84070      8.14827        -0.004497     -0.015130      0.006971
     -1.87201     -0.25032      8.20103         0.012904     -0.003082     -0.002056
     -1.86732     -0.30655     11.36332         0.002944     -0.015089      0.010141
     -0.66500      5.03215      6.38708        -0.030199      0.026219      0.037646
     -0.60430      1.96082      6.47196         0.048036     -0.016624     -0.011383
     -0.56475      1.96698      3.34159         0.056263     -0.031250     -0.009378
      0.73194     -1.93439      8.22395         0.024042      0.028532     -0.000338
      0.75672     -1.94241     11.43905         0.006897     -0.003345      0.004626
      0.88061     -4.99837      8.30453        -0.031707     -0.032743      0.018093
      2.09080      0.23551      3.40874         0.006121      0.057236      0.229572
      4.92766      1.87739      6.46559        -0.011959     -0.017026      0.014908
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95043487 eV

  ML energy  without entropy=     -319.95043487  ML energy(sigma->0) =     -319.95043487

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.34163827 E(eV): -.31995043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      227  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69698   -15.47749   -14.02380    -0.25963    -1.44626    -0.40893
  in kB     -31.25785   -30.82077   -27.92599    -0.51700    -2.87997    -0.81432
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.258     -30.820     -27.926      -0.517      -2.880      -0.814
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12508      0.22757      6.49445         0.018505      0.020014     -0.210205
      0.33874     -4.03940      4.78737         0.109107      1.285152      0.110650
      1.09904     -2.62571      4.79671        -1.209895     -2.653840     -0.057988
      0.27060     -1.98570      5.14670         0.080234     -0.059146     -0.051434
      1.41522     -2.47316      3.75225        -0.072160     -0.132219      0.081902
      1.91417     -2.71228      5.52933        -0.154624     -0.123678     -0.052200
     -5.02547     -1.76302      9.71728         0.007455      0.023291      0.004288
     -4.20444     -3.37781      7.78831        -0.003048      0.008189     -0.008775
     -3.33874     -0.86276      7.87340        -0.012997      0.025399      0.012108
     -1.75661      0.13352      9.79164         0.006207      0.012943      0.000234
     -1.74355      1.34601      2.42613         0.005798      0.012357      0.003164
     -1.72012      1.12477      7.34811        -0.032355      0.035206      0.030874
     -1.04321      1.89665      4.89500        -0.007818     -0.004445     -0.001656
     -0.78958      3.52050      6.96779        -0.036124     -0.006936      0.005678
     -0.73994     -1.33997      7.78402        -0.008354     -0.022632     -0.019196
     -0.52588     -1.04418     11.90055         0.008020      0.003698      0.001694
     -4.40200      1.98941      9.65553         1.006890      0.847734      0.014294
      0.72645     -3.49352      7.68629         0.014112     -0.000249     -0.072976
      0.84630      5.57018      6.65785         0.005384     -0.006960     -0.008821
      0.77304      1.10481      3.06555         0.002094      0.038191     -0.119685
      0.87976     -1.86753      9.83240        -0.008787     -0.002937     -0.001474
      0.87861      1.42948      6.70051        -0.011443      0.032552      0.101682
      1.47930     -4.91908      9.80374         0.011956      0.014291     -0.004627
      1.92744     -1.15049      7.53012        -0.008037     -0.039359     -0.046576
      1.96460     -0.45769      4.85593         0.148765      0.605591      0.076557
     -2.08979      1.05862     12.22205         0.010584      0.030119     -0.039993
     -5.85280     -1.32749      7.24048         0.003290      0.009893      0.001770
     -1.75159      5.95271      7.17208        -0.024550     -0.041100      0.065124
     -0.58646     -5.67564      8.26638         0.031360      0.080876     -0.219419
      3.69788      0.89834      6.61976         0.030265      0.019860      0.104501
      4.54363      3.39219      6.99063         0.011327      0.009665      0.001869
     -4.60362     -1.84070      8.14827        -0.004513     -0.015106      0.007024
     -1.87201     -0.25032      8.20103         0.012870     -0.002960     -0.002016
     -1.86732     -0.30655     11.36332         0.002886     -0.014962      0.010088
     -0.66500      5.03215      6.38708        -0.030304      0.026315      0.037749
     -0.60430      1.96082      6.47195         0.048031     -0.016589     -0.011315
     -0.56475      1.96698      3.34159         0.056340     -0.031279     -0.009414
      0.73194     -1.93438      8.22395         0.024068      0.028543     -0.000386
      0.75672     -1.94241     11.43906         0.006907     -0.003341      0.004635
      0.88060     -4.99837      8.30454        -0.031715     -0.032741      0.018007
      2.09080      0.23552      3.40877         0.006181      0.057615      0.229288
      4.92766      1.87739      6.46559        -0.011914     -0.017017      0.014975
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95476295 eV

  ML energy  without entropy=     -319.95476295  ML energy(sigma->0) =     -319.95476295

      MLFF:  cpu time      0.0098: real time      0.0186
     LOOP+:  cpu time      0.0098: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.34290161 E(eV): -.31995476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      228  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69704   -15.47492   -14.02442    -0.25766    -1.44697    -0.40864
  in kB     -31.25797   -30.81565   -27.92723    -0.51309    -2.88139    -0.81374
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.258     -30.815     -27.927      -0.513      -2.881      -0.814
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12509      0.22757      6.49441         0.018646      0.020411     -0.209940
      0.33878     -4.03894      4.78741         0.108015      1.285033      0.110464
      1.09861     -2.62665      4.79669        -1.209286     -2.652750     -0.057961
      0.27072     -1.98578      5.14663         0.080562     -0.059680     -0.051630
      1.41512     -2.47334      3.75237        -0.072416     -0.132914      0.082163
      1.91395     -2.71245      5.52925        -0.155107     -0.124278     -0.052312
     -5.02546     -1.76301      9.71728         0.007452      0.023324      0.004333
     -4.20444     -3.37781      7.78831        -0.003057      0.008193     -0.008790
     -3.33874     -0.86275      7.87340        -0.012998      0.025328      0.012071
     -1.75661      0.13352      9.79164         0.006304      0.012890      0.000237
     -1.74355      1.34601      2.42613         0.005821      0.012369      0.003174
     -1.72013      1.12478      7.34811        -0.032349      0.035270      0.030890
     -1.04322      1.89665      4.89500        -0.007777     -0.004530     -0.001667
     -0.78959      3.52050      6.96779        -0.036225     -0.006913      0.005686
     -0.73994     -1.33997      7.78401        -0.008373     -0.022670     -0.019252
     -0.52588     -1.04418     11.90055         0.008027      0.003705      0.001697
     -4.40174      1.98963      9.65553         1.008086      0.848451      0.014444
      0.72646     -3.49352      7.68627         0.014191     -0.000215     -0.073132
      0.84630      5.57017      6.65785         0.005379     -0.007012     -0.008805
      0.77305      1.10482      3.06552         0.002155      0.038194     -0.119857
      0.87976     -1.86753      9.83240        -0.008810     -0.002945     -0.001491
      0.87861      1.42949      6.70054        -0.011438      0.032567      0.101875
      1.47930     -4.91908      9.80373         0.011940      0.014303     -0.004621
      1.92744     -1.15050      7.53011        -0.008087     -0.039464     -0.046875
      1.96463     -0.45753      4.85595         0.148262      0.604775      0.076707
     -2.08979      1.05863     12.22204         0.010650      0.030201     -0.040024
     -5.85280     -1.32748      7.24048         0.003294      0.009899      0.001766
     -1.75159      5.95270      7.17210        -0.024612     -0.041255      0.065504
     -0.58645     -5.67561      8.26632         0.031279      0.080901     -0.219703
      3.69788      0.89835      6.61979         0.030293      0.019872      0.104714
      4.54363      3.39219      6.99063         0.011353      0.009671      0.001875
     -4.60362     -1.84070      8.14827        -0.004529     -0.015080      0.007078
     -1.87201     -0.25032      8.20103         0.012835     -0.002836     -0.001975
     -1.86732     -0.30655     11.36332         0.002828     -0.014834      0.010033
     -0.66501      5.03215      6.38709        -0.030410      0.026411      0.037852
     -0.60429      1.96082      6.47195         0.048024     -0.016553     -0.011245
     -0.56474      1.96697      3.34159         0.056416     -0.031307     -0.009450
      0.73194     -1.93438      8.22395         0.024093      0.028553     -0.000434
      0.75672     -1.94241     11.43906         0.006918     -0.003336      0.004645
      0.88060     -4.99838      8.30454        -0.031722     -0.032736      0.017918
      2.09080      0.23553      3.40881         0.006242      0.057995      0.228995
      4.92766      1.87739      6.46560        -0.011868     -0.017008      0.015043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95908787 eV

  ML energy  without entropy=     -319.95908787  ML energy(sigma->0) =     -319.95908787

      MLFF:  cpu time      0.0099: real time      0.0290
     LOOP+:  cpu time      0.0099: real time      0.0290

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.34416453 E(eV): -.31995909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      229  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69700   -15.47215   -14.02502    -0.25555    -1.44767    -0.40835
  in kB     -31.25788   -30.81014   -27.92843    -0.50889    -2.88279    -0.81315
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.258     -30.810     -27.928      -0.509      -2.883      -0.813
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12509      0.22758      6.49438         0.018787      0.020810     -0.209665
      0.33882     -4.03849      4.78745         0.106895      1.284813      0.110273
      1.09818     -2.62759      4.79667        -1.208590     -2.651481     -0.057932
      0.27083     -1.98587      5.14655         0.080885     -0.060213     -0.051824
      1.41502     -2.47353      3.75248        -0.072669     -0.133609      0.082418
      1.91373     -2.71263      5.52918        -0.155582     -0.124878     -0.052419
     -5.02546     -1.76301      9.71729         0.007447      0.023357      0.004378
     -4.20444     -3.37780      7.78830        -0.003067      0.008197     -0.008805
     -3.33875     -0.86275      7.87340        -0.012998      0.025256      0.012034
     -1.75661      0.13353      9.79164         0.006402      0.012836      0.000239
     -1.74355      1.34601      2.42613         0.005845      0.012382      0.003184
     -1.72014      1.12479      7.34812        -0.032341      0.035332      0.030904
     -1.04322      1.89665      4.89500        -0.007737     -0.004615     -0.001677
     -0.78960      3.52050      6.96779        -0.036325     -0.006890      0.005692
     -0.73994     -1.33998      7.78401        -0.008391     -0.022708     -0.019308
     -0.52588     -1.04418     11.90055         0.008034      0.003712      0.001701
     -4.40147      1.98986      9.65554         1.009225      0.849110      0.014593
      0.72646     -3.49352      7.68625         0.014271     -0.000180     -0.073285
      0.84630      5.57017      6.65785         0.005375     -0.007064     -0.008789
      0.77305      1.10483      3.06549         0.002217      0.038195     -0.120027
      0.87976     -1.86753      9.83240        -0.008833     -0.002954     -0.001509
      0.87860      1.42950      6.70056        -0.011433      0.032581      0.102067
      1.47930     -4.91907      9.80373         0.011923      0.014314     -0.004614
      1.92743     -1.15051      7.53009        -0.008137     -0.039567     -0.047174
      1.96467     -0.45737      4.85597         0.147751      0.603934      0.076854
     -2.08978      1.05864     12.22203         0.010716      0.030283     -0.040055
     -5.85280     -1.32748      7.24049         0.003298      0.009904      0.001761
     -1.75160      5.95269      7.17212        -0.024675     -0.041409      0.065885
     -0.58644     -5.67559      8.26626         0.031197      0.080924     -0.219981
      3.69789      0.89836      6.61982         0.030320      0.019883      0.104926
      4.54363      3.39219      6.99063         0.011378      0.009676      0.001882
     -4.60362     -1.84070      8.14827        -0.004545     -0.015053      0.007132
     -1.87201     -0.25032      8.20103         0.012799     -0.002711     -0.001933
     -1.86732     -0.30656     11.36332         0.002769     -0.014704      0.009978
     -0.66501      5.03216      6.38709        -0.030516      0.026507      0.037955
     -0.60428      1.96081      6.47195         0.048014     -0.016516     -0.011173
     -0.56473      1.96697      3.34158         0.056490     -0.031333     -0.009487
      0.73195     -1.93438      8.22395         0.024118      0.028562     -0.000483
      0.75672     -1.94241     11.43906         0.006928     -0.003332      0.004655
      0.88059     -4.99838      8.30454        -0.031728     -0.032729      0.017827
      2.09080      0.23554      3.40884         0.006302      0.058375      0.228693
      4.92766      1.87738      6.46560        -0.011821     -0.016997      0.015110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96340940 eV

  ML energy  without entropy=     -319.96340940  ML energy(sigma->0) =     -319.96340940

      MLFF:  cpu time      0.0099: real time      0.0359
     LOOP+:  cpu time      0.0099: real time      0.0359

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.34542705 E(eV): -.31996341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      230  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69684   -15.46919   -14.02560    -0.25330    -1.44837    -0.40804
  in kB     -31.25757   -30.80424   -27.92958    -0.50440    -2.88418    -0.81255
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.257     -30.804     -27.930      -0.504      -2.884      -0.813
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12509      0.22758      6.49435         0.018928      0.021210     -0.209382
      0.33886     -4.03804      4.78749         0.105749      1.284494      0.110076
      1.09776     -2.62852      4.79665        -1.207805     -2.650032     -0.057900
      0.27095     -1.98595      5.14648         0.081204     -0.060744     -0.052016
      1.41492     -2.47372      3.75260        -0.072919     -0.134301      0.082665
      1.91351     -2.71280      5.52911        -0.156051     -0.125479     -0.052520
     -5.02546     -1.76300      9.71729         0.007442      0.023389      0.004423
     -4.20444     -3.37780      7.78830        -0.003076      0.008201     -0.008819
     -3.33875     -0.86274      7.87341        -0.012998      0.025183      0.011997
     -1.75661      0.13353      9.79164         0.006500      0.012780      0.000241
     -1.74355      1.34602      2.42613         0.005869      0.012394      0.003193
     -1.72015      1.12480      7.34813        -0.032332      0.035394      0.030917
     -1.04322      1.89665      4.89500        -0.007695     -0.004700     -0.001688
     -0.78961      3.52049      6.96779        -0.036424     -0.006867      0.005699
     -0.73995     -1.33999      7.78400        -0.008410     -0.022744     -0.019363
     -0.52587     -1.04418     11.90055         0.008041      0.003720      0.001705
     -4.40120      1.99008      9.65554         1.010307      0.849710      0.014741
      0.72646     -3.49352      7.68623         0.014351     -0.000145     -0.073436
      0.84630      5.57017      6.65785         0.005370     -0.007117     -0.008772
      0.77305      1.10484      3.06545         0.002280      0.038195     -0.120195
      0.87976     -1.86753      9.83240        -0.008856     -0.002962     -0.001526
      0.87860      1.42950      6.70059        -0.011427      0.032594      0.102257
      1.47931     -4.91907      9.80373         0.011906      0.014326     -0.004606
      1.92743     -1.15052      7.53008        -0.008187     -0.039670     -0.047473
      1.96471     -0.45721      4.85599         0.147232      0.603069      0.077000
     -2.08978      1.05864     12.22202         0.010782      0.030364     -0.040084
     -5.85280     -1.32748      7.24049         0.003302      0.009909      0.001757
     -1.75161      5.95268      7.17214        -0.024736     -0.041562      0.066267
     -0.58643     -5.67557      8.26620         0.031112      0.080943     -0.220255
      3.69790      0.89836      6.61984         0.030346      0.019893      0.105136
      4.54364      3.39219      6.99063         0.011403      0.009681      0.001888
     -4.60362     -1.84071      8.14827        -0.004560     -0.015025      0.007186
     -1.87200     -0.25032      8.20103         0.012763     -0.002585     -0.001891
     -1.86732     -0.30656     11.36333         0.002710     -0.014573      0.009923
     -0.66502      5.03216      6.38710        -0.030623      0.026603      0.038057
     -0.60427      1.96081      6.47195         0.048003     -0.016478     -0.011101
     -0.56472      1.96696      3.34158         0.056563     -0.031359     -0.009523
      0.73195     -1.93437      8.22395         0.024142      0.028569     -0.000533
      0.75672     -1.94241     11.43906         0.006938     -0.003327      0.004664
      0.88059     -4.99839      8.30454        -0.031733     -0.032720      0.017732
      2.09080      0.23555      3.40888         0.006363      0.058755      0.228380
      4.92765      1.87738      6.46560        -0.011773     -0.016986      0.015178
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96772727 eV

  ML energy  without entropy=     -319.96772727  ML energy(sigma->0) =     -319.96772727

      MLFF:  cpu time      0.0098: real time      0.0230
     LOOP+:  cpu time      0.0098: real time      0.0230

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.34668918 E(eV): -.31996773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      231  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69658   -15.46603   -14.02616    -0.25090    -1.44906    -0.40773
  in kB     -31.25705   -30.79794   -27.93069    -0.49962    -2.88555    -0.81193
  external pressure =      -30.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -30.00 kB
  Total+kin.   -31.257     -30.797     -27.931      -0.499      -2.886      -0.812
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12509      0.22758      6.49432         0.019069      0.021611     -0.209090
      0.33889     -4.03759      4.78753         0.104576      1.284073      0.109875
      1.09733     -2.62945      4.79663        -1.206930     -2.648403     -0.057866
      0.27106     -1.98604      5.14641         0.081518     -0.061273     -0.052205
      1.41481     -2.47391      3.75271        -0.073165     -0.134992      0.082906
      1.91329     -2.71298      5.52903        -0.156511     -0.126079     -0.052615
     -5.02546     -1.76300      9.71729         0.007437      0.023420      0.004469
     -4.20444     -3.37780      7.78830        -0.003085      0.008205     -0.008833
     -3.33875     -0.86273      7.87341        -0.012997      0.025109      0.011959
     -1.75661      0.13353      9.79164         0.006598      0.012724      0.000244
     -1.74355      1.34602      2.42613         0.005893      0.012406      0.003203
     -1.72016      1.12481      7.34814        -0.032321      0.035454      0.030929
     -1.04322      1.89665      4.89500        -0.007653     -0.004785     -0.001699
     -0.78962      3.52049      6.96779        -0.036523     -0.006843      0.005705
     -0.73995     -1.33999      7.78400        -0.008428     -0.022780     -0.019417
     -0.52587     -1.04418     11.90055         0.008047      0.003727      0.001708
     -4.40094      1.99031      9.65555         1.011330      0.850251      0.014889
      0.72647     -3.49352      7.68621         0.014432     -0.000109     -0.073584
      0.84630      5.57017      6.65784         0.005365     -0.007170     -0.008755
      0.77305      1.10485      3.06542         0.002343      0.038194     -0.120360
      0.87975     -1.86753      9.83239        -0.008879     -0.002970     -0.001544
      0.87860      1.42951      6.70062        -0.011420      0.032606      0.102445
      1.47931     -4.91906      9.80373         0.011888      0.014336     -0.004599
      1.92743     -1.15053      7.53007        -0.008237     -0.039771     -0.047774
      1.96475     -0.45705      4.85601         0.146705      0.602179      0.077143
     -2.08978      1.05865     12.22200         0.010849      0.030444     -0.040111
     -5.85280     -1.32748      7.24049         0.003306      0.009914      0.001752
     -1.75161      5.95267      7.17215        -0.024798     -0.041715      0.066650
     -0.58642     -5.67555      8.26614         0.031026      0.080960     -0.220523
      3.69791      0.89837      6.61987         0.030371      0.019903      0.105344
      4.54364      3.39220      6.99063         0.011428      0.009686      0.001894
     -4.60362     -1.84071      8.14827        -0.004576     -0.014995      0.007240
     -1.87200     -0.25032      8.20103         0.012726     -0.002457     -0.001849
     -1.86732     -0.30656     11.36333         0.002650     -0.014440      0.009866
     -0.66502      5.03217      6.38710        -0.030729      0.026699      0.038160
     -0.60427      1.96081      6.47195         0.047989     -0.016438     -0.011026
     -0.56471      1.96696      3.34158         0.056635     -0.031384     -0.009559
      0.73195     -1.93437      8.22395         0.024165      0.028576     -0.000583
      0.75673     -1.94241     11.43906         0.006948     -0.003322      0.004673
      0.88058     -4.99839      8.30455        -0.031736     -0.032709      0.017635
      2.09080      0.23556      3.40891         0.006424      0.059135      0.228058
      4.92765      1.87738      6.46560        -0.011724     -0.016974      0.015245
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97204125 eV

  ML energy  without entropy=     -319.97204125  ML energy(sigma->0) =     -319.97204125

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.34795093 E(eV): -.31997204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      232  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69618   -15.46266   -14.02669    -0.24835    -1.44974    -0.40741
  in kB     -31.25626   -30.79123   -27.93175    -0.49454    -2.88692    -0.81129
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.256     -30.791     -27.932      -0.494      -2.887      -0.811
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12510      0.22759      6.49428         0.019209      0.022013     -0.208790
      0.33893     -4.03713      4.78756         0.103377      1.283550      0.109668
      1.09691     -2.63039      4.79661        -1.205966     -2.646591     -0.057829
      0.27117     -1.98612      5.14633         0.081831     -0.061799     -0.052391
      1.41471     -2.47410      3.75283        -0.073407     -0.135682      0.083139
      1.91307     -2.71316      5.52896        -0.156965     -0.126680     -0.052705
     -5.02546     -1.76299      9.71729         0.007432      0.023451      0.004515
     -4.20444     -3.37780      7.78830        -0.003095      0.008208     -0.008847
     -3.33876     -0.86273      7.87341        -0.012996      0.025034      0.011920
     -1.75660      0.13354      9.79164         0.006696      0.012667      0.000246
     -1.74354      1.34602      2.42614         0.005916      0.012417      0.003213
     -1.72016      1.12482      7.34815        -0.032310      0.035513      0.030940
     -1.04322      1.89665      4.89500        -0.007611     -0.004871     -0.001710
     -0.78963      3.52049      6.96780        -0.036621     -0.006818      0.005710
     -0.73995     -1.34000      7.78399        -0.008447     -0.022815     -0.019470
     -0.52587     -1.04417     11.90055         0.008052      0.003734      0.001712
     -4.40067      1.99053      9.65555         1.012295      0.850730      0.015036
      0.72647     -3.49352      7.68619         0.014509     -0.000073     -0.073730
      0.84630      5.57017      6.65784         0.005360     -0.007223     -0.008737
      0.77305      1.10486      3.06539         0.002407      0.038191     -0.120523
      0.87975     -1.86753      9.83239        -0.008901     -0.002978     -0.001561
      0.87860      1.42952      6.70064        -0.011413      0.032617      0.102631
      1.47931     -4.91906      9.80373         0.011869      0.014347     -0.004591
      1.92743     -1.15054      7.53006        -0.008288     -0.039871     -0.048074
      1.96479     -0.45689      4.85603         0.146171      0.601265      0.077285
     -2.08978      1.05866     12.22199         0.010916      0.030524     -0.040137
     -5.85280     -1.32747      7.24049         0.003310      0.009918      0.001747
     -1.75162      5.95266      7.17217        -0.024859     -0.041868      0.067034
     -0.58641     -5.67553      8.26609         0.030937      0.080974     -0.220786
      3.69792      0.89837      6.61990         0.030394      0.019912      0.105551
      4.54364      3.39220      6.99063         0.011452      0.009691      0.001900
     -4.60362     -1.84071      8.14828        -0.004591     -0.014965      0.007295
     -1.87200     -0.25032      8.20103         0.012688     -0.002328     -0.001807
     -1.86732     -0.30656     11.36333         0.002589     -0.014306      0.009809
     -0.66503      5.03217      6.38711        -0.030836      0.026795      0.038263
     -0.60426      1.96081      6.47195         0.047973     -0.016398     -0.010951
     -0.56470      1.96695      3.34158         0.056705     -0.031408     -0.009596
      0.73196     -1.93436      8.22395         0.024187      0.028581     -0.000635
      0.75673     -1.94241     11.43906         0.006957     -0.003317      0.004682
      0.88058     -4.99840      8.30455        -0.031738     -0.032695      0.017536
      2.09080      0.23557      3.40895         0.006484      0.059515      0.227726
      4.92765      1.87738      6.46561        -0.011674     -0.016961      0.015313
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97635106 eV

  ML energy  without entropy=     -319.97635106  ML energy(sigma->0) =     -319.97635106

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.34921233 E(eV): -.31997635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      233  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69570   -15.45908   -14.02720    -0.24565    -1.45042    -0.40708
  in kB     -31.25530   -30.78412   -27.93276    -0.48917    -2.88827    -0.81064
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.255     -30.784     -27.933      -0.489      -2.888      -0.811
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12510      0.22759      6.49425         0.019350      0.022416     -0.208481
      0.33897     -4.03668      4.78760         0.102150      1.282924      0.109456
      1.09648     -2.63132      4.79659        -1.204912     -2.644595     -0.057790
      0.27129     -1.98621      5.14626         0.082137     -0.062324     -0.052576
      1.41461     -2.47429      3.75295        -0.073646     -0.136369      0.083365
      1.91285     -2.71333      5.52888        -0.157410     -0.127280     -0.052789
     -5.02545     -1.76298      9.71729         0.007426      0.023481      0.004562
     -4.20444     -3.37780      7.78829        -0.003104      0.008212     -0.008860
     -3.33876     -0.86272      7.87342        -0.012995      0.024958      0.011882
     -1.75660      0.13354      9.79164         0.006794      0.012608      0.000248
     -1.74354      1.34603      2.42614         0.005940      0.012428      0.003223
     -1.72017      1.12483      7.34815        -0.032297      0.035572      0.030950
     -1.04323      1.89665      4.89500        -0.007567     -0.004957     -0.001721
     -0.78964      3.52049      6.96780        -0.036719     -0.006792      0.005716
     -0.73995     -1.34000      7.78399        -0.008466     -0.022848     -0.019523
     -0.52587     -1.04417     11.90055         0.008058      0.003741      0.001715
     -4.40040      1.99076      9.65555         1.013200      0.851149      0.015181
      0.72648     -3.49352      7.68617         0.014591     -0.000036     -0.073873
      0.84631      5.57016      6.65784         0.005355     -0.007276     -0.008719
      0.77305      1.10487      3.06536         0.002471      0.038187     -0.120684
      0.87975     -1.86753      9.83239        -0.008923     -0.002986     -0.001579
      0.87859      1.42953      6.70067        -0.011405      0.032627      0.102816
      1.47932     -4.91906      9.80373         0.011849      0.014356     -0.004584
      1.92742     -1.15055      7.53004        -0.008338     -0.039971     -0.048376
      1.96483     -0.45673      4.85605         0.145629      0.600327      0.077424
     -2.08977      1.05867     12.22198         0.010984      0.030603     -0.040161
     -5.85280     -1.32747      7.24049         0.003314      0.009923      0.001742
     -1.75163      5.95265      7.17219        -0.024920     -0.042020      0.067419
     -0.58641     -5.67551      8.26603         0.030846      0.080985     -0.221044
      3.69792      0.89838      6.61993         0.030417      0.019920      0.105756
      4.54365      3.39220      6.99063         0.011477      0.009695      0.001906
     -4.60363     -1.84071      8.14828        -0.004606     -0.014933      0.007351
     -1.87200     -0.25032      8.20103         0.012649     -0.002198     -0.001764
     -1.86732     -0.30656     11.36333         0.002528     -0.014170      0.009751
     -0.66503      5.03217      6.38712        -0.030943      0.026891      0.038366
     -0.60425      1.96080      6.47194         0.047955     -0.016357     -0.010874
     -0.56470      1.96695      3.34158         0.056774     -0.031431     -0.009633
      0.73196     -1.93436      8.22395         0.024209      0.028585     -0.000687
      0.75673     -1.94241     11.43906         0.006967     -0.003312      0.004691
      0.88057     -4.99840      8.30455        -0.031738     -0.032680      0.017433
      2.09080      0.23557      3.40898         0.006545      0.059895      0.227384
      4.92765      1.87737      6.46561        -0.011623     -0.016947      0.015381
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98065647 eV

  ML energy  without entropy=     -319.98065647  ML energy(sigma->0) =     -319.98065647

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.35047338 E(eV): -.31998066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      234  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69511   -15.45531   -14.02769    -0.24280    -1.45109    -0.40675
  in kB     -31.25411   -30.77659   -27.93373    -0.48349    -2.88961    -0.80998
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.254     -30.776     -27.934      -0.483      -2.890      -0.810
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12510      0.22759      6.49422         0.019490      0.022820     -0.208163
      0.33900     -4.03623      4.78764         0.100897      1.282195      0.109239
      1.09606     -2.63225      4.79657        -1.203766     -2.642416     -0.057749
      0.27141     -1.98630      5.14619         0.082437     -0.062846     -0.052758
      1.41450     -2.47448      3.75306        -0.073881     -0.137054      0.083583
      1.91263     -2.71351      5.52881        -0.157848     -0.127880     -0.052867
     -5.02545     -1.76298      9.71729         0.007419      0.023510      0.004609
     -4.20444     -3.37779      7.78829        -0.003114      0.008215     -0.008874
     -3.33876     -0.86271      7.87342        -0.012993      0.024881      0.011843
     -1.75660      0.13354      9.79164         0.006893      0.012549      0.000251
     -1.74354      1.34603      2.42614         0.005964      0.012439      0.003233
     -1.72018      1.12484      7.34816        -0.032282      0.035629      0.030959
     -1.04323      1.89664      4.89500        -0.007523     -0.005044     -0.001731
     -0.78965      3.52049      6.96780        -0.036816     -0.006767      0.005721
     -0.73996     -1.34001      7.78398        -0.008485     -0.022881     -0.019575
     -0.52587     -1.04417     11.90055         0.008063      0.003748      0.001719
     -4.40013      1.99098      9.65556         1.014045      0.851506      0.015326
      0.72648     -3.49352      7.68615         0.014673      0.000002     -0.074013
      0.84631      5.57016      6.65784         0.005349     -0.007330     -0.008701
      0.77305      1.10488      3.06533         0.002536      0.038182     -0.120842
      0.87975     -1.86753      9.83239        -0.008945     -0.002994     -0.001597
      0.87859      1.42954      6.70070        -0.011396      0.032635      0.102999
      1.47932     -4.91905      9.80373         0.011829      0.014366     -0.004576
      1.92742     -1.15056      7.53003        -0.008388     -0.040069     -0.048678
      1.96487     -0.45657      4.85607         0.145079      0.599364      0.077561
     -2.08977      1.05868     12.22197         0.011051      0.030681     -0.040184
     -5.85279     -1.32747      7.24049         0.003317      0.009927      0.001737
     -1.75163      5.95263      7.17221        -0.024980     -0.042172      0.067805
     -0.58640     -5.67549      8.26597         0.030753      0.080993     -0.221297
      3.69793      0.89838      6.61996         0.030438      0.019927      0.105959
      4.54365      3.39221      6.99063         0.011502      0.009699      0.001912
     -4.60363     -1.84072      8.14828        -0.004621     -0.014901      0.007406
     -1.87200     -0.25032      8.20103         0.012609     -0.002066     -0.001721
     -1.86732     -0.30657     11.36333         0.002466     -0.014033      0.009693
     -0.66504      5.03218      6.38712        -0.031049      0.026988      0.038469
     -0.60425      1.96080      6.47194         0.047935     -0.016315     -0.010795
     -0.56469      1.96695      3.34158         0.056842     -0.031453     -0.009669
      0.73197     -1.93435      8.22395         0.024229      0.028588     -0.000740
      0.75673     -1.94241     11.43906         0.006976     -0.003306      0.004700
      0.88057     -4.99841      8.30456        -0.031738     -0.032662      0.017328
      2.09081      0.23558      3.40902         0.006605      0.060276      0.227032
      4.92765      1.87737      6.46561        -0.011571     -0.016933      0.015449
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98495721 eV

  ML energy  without entropy=     -319.98495721  ML energy(sigma->0) =     -319.98495721

      MLFF:  cpu time      0.0103: real time      0.0132
     LOOP+:  cpu time      0.0103: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.35173410 E(eV): -.31998496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      235  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69440   -15.45132   -14.02815    -0.23980    -1.45176    -0.40641
  in kB     -31.25270   -30.76865   -27.93466    -0.47752    -2.89093    -0.80930
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.99 kB
  Total+kin.   -31.253     -30.768     -27.935      -0.477      -2.891      -0.809
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12511      0.22760      6.49419         0.019630      0.023225     -0.207836
      0.33904     -4.03578      4.78768         0.099617      1.281363      0.109017
      1.09563     -2.63318      4.79655        -1.202529     -2.640051     -0.057706
      0.27152     -1.98639      5.14611         0.082733     -0.063366     -0.052938
      1.41440     -2.47467      3.75318        -0.074112     -0.137738      0.083795
      1.91241     -2.71369      5.52873        -0.158278     -0.128480     -0.052939
     -5.02545     -1.76297      9.71729         0.007412      0.023538      0.004656
     -4.20444     -3.37779      7.78829        -0.003124      0.008217     -0.008886
     -3.33877     -0.86271      7.87342        -0.012991      0.024803      0.011803
     -1.75660      0.13355      9.79164         0.006991      0.012489      0.000253
     -1.74354      1.34603      2.42614         0.005987      0.012449      0.003243
     -1.72019      1.12485      7.34817        -0.032266      0.035685      0.030966
     -1.04323      1.89664      4.89500        -0.007478     -0.005130     -0.001742
     -0.78966      3.52049      6.96780        -0.036913     -0.006740      0.005725
     -0.73996     -1.34002      7.78398        -0.008504     -0.022913     -0.019627
     -0.52586     -1.04417     11.90055         0.008068      0.003755      0.001722
     -4.39987      1.99121      9.65556         1.014829      0.851800      0.015470
      0.72648     -3.49352      7.68613         0.014755      0.000041     -0.074150
      0.84631      5.57016      6.65784         0.005343     -0.007384     -0.008682
      0.77305      1.10489      3.06530         0.002601      0.038175     -0.120998
      0.87974     -1.86753      9.83239        -0.008967     -0.003002     -0.001615
      0.87859      1.42955      6.70073        -0.011386      0.032643      0.103180
      1.47932     -4.91905      9.80373         0.011808      0.014374     -0.004568
      1.92742     -1.15057      7.53002        -0.008438     -0.040166     -0.048981
      1.96491     -0.45641      4.85609         0.144523      0.598378      0.077696
     -2.08977      1.05869     12.22196         0.011119      0.030759     -0.040206
     -5.85279     -1.32746      7.24049         0.003321      0.009931      0.001732
     -1.75164      5.95262      7.17222        -0.025040     -0.042323      0.068193
     -0.58639     -5.67546      8.26591         0.030658      0.080999     -0.221544
      3.69794      0.89839      6.61998         0.030458      0.019934      0.106160
      4.54365      3.39221      6.99063         0.011526      0.009703      0.001918
     -4.60363     -1.84072      8.14828        -0.004636     -0.014867      0.007462
     -1.87200     -0.25032      8.20103         0.012569     -0.001933     -0.001678
     -1.86732     -0.30657     11.36333         0.002404     -0.013894      0.009633
     -0.66504      5.03218      6.38713        -0.031157      0.027084      0.038571
     -0.60424      1.96080      6.47194         0.047913     -0.016272     -0.010715
     -0.56468      1.96694      3.34158         0.056908     -0.031473     -0.009706
      0.73197     -1.93435      8.22395         0.024249      0.028590     -0.000794
      0.75673     -1.94241     11.43906         0.006985     -0.003300      0.004709
      0.88056     -4.99841      8.30456        -0.031736     -0.032642      0.017220
      2.09081      0.23559      3.40905         0.006666      0.060656      0.226670
      4.92765      1.87737      6.46561        -0.011519     -0.016917      0.015516
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98925302 eV

  ML energy  without entropy=     -319.98925302  ML energy(sigma->0) =     -319.98925302

      MLFF:  cpu time      0.0099: real time      0.0189
     LOOP+:  cpu time      0.0099: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.35299450 E(eV): -.31998925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      236  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69358   -15.44712   -14.02859    -0.23664    -1.45242    -0.40607
  in kB     -31.25107   -30.76029   -27.93554    -0.47124    -2.89225    -0.80861
  external pressure =      -29.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.98 kB
  Total+kin.   -31.251     -30.760     -27.936      -0.471      -2.892      -0.809
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12511      0.22760      6.49415         0.019770      0.023631     -0.207501
      0.33907     -4.03533      4.78772         0.098310      1.280425      0.108790
      1.09521     -2.63411      4.79653        -1.201200     -2.637499     -0.057661
      0.27164     -1.98647      5.14604         0.083024     -0.063883     -0.053115
      1.41430     -2.47487      3.75330        -0.074339     -0.138419      0.083998
      1.91218     -2.71387      5.52866        -0.158700     -0.129080     -0.053004
     -5.02545     -1.76297      9.71729         0.007405      0.023566      0.004703
     -4.20444     -3.37779      7.78829        -0.003134      0.008220     -0.008899
     -3.33877     -0.86270      7.87343        -0.012989      0.024724      0.011763
     -1.75660      0.13355      9.79164         0.007090      0.012427      0.000255
     -1.74354      1.34604      2.42614         0.006011      0.012460      0.003252
     -1.72020      1.12486      7.34818        -0.032249      0.035741      0.030972
     -1.04323      1.89664      4.89500        -0.007433     -0.005217     -0.001753
     -0.78967      3.52048      6.96780        -0.037009     -0.006713      0.005729
     -0.73996     -1.34002      7.78397        -0.008522     -0.022944     -0.019677
     -0.52586     -1.04417     11.90055         0.008072      0.003762      0.001725
     -4.39960      1.99143      9.65557         1.015551      0.852031      0.015612
      0.72649     -3.49352      7.68611         0.014838      0.000080     -0.074284
      0.84631      5.57016      6.65783         0.005337     -0.007438     -0.008662
      0.77305      1.10490      3.06526         0.002667      0.038167     -0.121151
      0.87974     -1.86753      9.83239        -0.008989     -0.003010     -0.001633
      0.87858      1.42956      6.70075        -0.011376      0.032650      0.103360
      1.47933     -4.91905      9.80372         0.011786      0.014382     -0.004560
      1.92742     -1.15058      7.53000        -0.008488     -0.040261     -0.049284
      1.96494     -0.45626      4.85611         0.143958      0.597367      0.077829
     -2.08976      1.05869     12.22195         0.011188      0.030836     -0.040226
     -5.85279     -1.32746      7.24049         0.003325      0.009934      0.001727
     -1.75165      5.95261      7.17224        -0.025100     -0.042474      0.068581
     -0.58638     -5.67544      8.26585         0.030561      0.081002     -0.221787
      3.69795      0.89839      6.62001         0.030477      0.019940      0.106360
      4.54366      3.39221      6.99063         0.011550      0.009706      0.001924
     -4.60363     -1.84072      8.14828        -0.004650     -0.014832      0.007519
     -1.87199     -0.25032      8.20103         0.012528     -0.001798     -0.001634
     -1.86732     -0.30657     11.36333         0.002341     -0.013754      0.009573
     -0.66505      5.03219      6.38713        -0.031264      0.027180      0.038674
     -0.60423      1.96080      6.47194         0.047888     -0.016228     -0.010634
     -0.56467      1.96694      3.34157         0.056973     -0.031493     -0.009743
      0.73197     -1.93435      8.22395         0.024269      0.028591     -0.000849
      0.75673     -1.94241     11.43906         0.006994     -0.003293      0.004717
      0.88056     -4.99842      8.30456        -0.031732     -0.032619      0.017109
      2.09081      0.23560      3.40908         0.006726      0.061037      0.226298
      4.92764      1.87737      6.46562        -0.011465     -0.016901      0.015584
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99354364 eV

  ML energy  without entropy=     -319.99354364  ML energy(sigma->0) =     -319.99354364

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.35425460 E(eV): -.31999354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      237  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69264   -15.44271   -14.02901    -0.23333    -1.45307    -0.40571
  in kB     -31.24921   -30.75151   -27.93637    -0.46465    -2.89355    -0.80790
  external pressure =      -29.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.98 kB
  Total+kin.   -31.249     -30.751     -27.936      -0.464      -2.894      -0.808
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12511      0.22760      6.49412         0.019909      0.024038     -0.207157
      0.33911     -4.03488      4.78776         0.096975      1.279381      0.108558
      1.09479     -2.63504      4.79650        -1.199778     -2.634760     -0.057614
      0.27175     -1.98656      5.14596         0.083311     -0.064398     -0.053289
      1.41419     -2.47506      3.75342        -0.074562     -0.139099      0.084194
      1.91196     -2.71405      5.52859        -0.159114     -0.129679     -0.053064
     -5.02545     -1.76296      9.71729         0.007398      0.023593      0.004751
     -4.20444     -3.37779      7.78829        -0.003143      0.008222     -0.008911
     -3.33878     -0.86270      7.87343        -0.012986      0.024645      0.011723
     -1.75659      0.13355      9.79164         0.007190      0.012365      0.000258
     -1.74354      1.34604      2.42614         0.006034      0.012470      0.003262
     -1.72021      1.12486      7.34819        -0.032231      0.035795      0.030977
     -1.04323      1.89664      4.89500        -0.007387     -0.005304     -0.001764
     -0.78968      3.52048      6.96780        -0.037105     -0.006685      0.005733
     -0.73996     -1.34003      7.78397        -0.008541     -0.022973     -0.019727
     -0.52586     -1.04417     11.90055         0.008076      0.003769      0.001728
     -4.39933      1.99166      9.65557         1.016212      0.852197      0.015754
      0.72649     -3.49352      7.68609         0.014921      0.000120     -0.074416
      0.84631      5.57016      6.65783         0.005331     -0.007493     -0.008642
      0.77305      1.10491      3.06523         0.002733      0.038158     -0.121302
      0.87974     -1.86753      9.83239        -0.009010     -0.003018     -0.001651
      0.87858      1.42956      6.70078        -0.011366      0.032655      0.103538
      1.47933     -4.91904      9.80372         0.011763      0.014390     -0.004551
      1.92742     -1.15059      7.52999        -0.008538     -0.040356     -0.049588
      1.96498     -0.45610      4.85613         0.143387      0.596333      0.077959
     -2.08976      1.05870     12.22194         0.011257      0.030912     -0.040244
     -5.85279     -1.32746      7.24049         0.003328      0.009937      0.001721
     -1.75165      5.95260      7.17226        -0.025159     -0.042624      0.068970
     -0.58637     -5.67542      8.26579         0.030462      0.081001     -0.222025
      3.69796      0.89840      6.62004         0.030495      0.019945      0.106558
      4.54366      3.39221      6.99063         0.011574      0.009709      0.001930
     -4.60363     -1.84072      8.14828        -0.004664     -0.014796      0.007575
     -1.87199     -0.25032      8.20102         0.012486     -0.001662     -0.001590
     -1.86732     -0.30657     11.36334         0.002277     -0.013612      0.009512
     -0.66505      5.03219      6.38714        -0.031371      0.027277      0.038778
     -0.60422      1.96079      6.47194         0.047862     -0.016182     -0.010551
     -0.56466      1.96693      3.34157         0.057036     -0.031512     -0.009779
      0.73198     -1.93434      8.22395         0.024287      0.028590     -0.000905
      0.75673     -1.94241     11.43906         0.007003     -0.003286      0.004726
      0.88055     -4.99842      8.30456        -0.031727     -0.032594      0.016995
      2.09081      0.23561      3.40912         0.006787      0.061417      0.225916
      4.92764      1.87736      6.46562        -0.011410     -0.016884      0.015652
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99782880 eV

  ML energy  without entropy=     -319.99782880  ML energy(sigma->0) =     -319.99782880

      MLFF:  cpu time      0.0098: real time      0.0212
     LOOP+:  cpu time      0.0098: real time      0.0212

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.35551441 E(eV): -.31999783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      238  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69159   -15.43808   -14.02941    -0.22987    -1.45372    -0.40535
  in kB     -31.24711   -30.74230   -27.93716    -0.45774    -2.89483    -0.80718
  external pressure =      -29.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.98 kB
  Total+kin.   -31.247     -30.742     -27.937      -0.458      -2.895      -0.807
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12512      0.22761      6.49409         0.020049      0.024446     -0.206803
      0.33914     -4.03443      4.78780         0.095614      1.278233      0.108321
      1.09436     -2.63597      4.79648        -1.198263     -2.631833     -0.057564
      0.27187     -1.98665      5.14589         0.083592     -0.064910     -0.053461
      1.41409     -2.47526      3.75354        -0.074781     -0.139776      0.084382
      1.91174     -2.71424      5.52851        -0.159520     -0.130279     -0.053118
     -5.02544     -1.76295      9.71730         0.007390      0.023619      0.004799
     -4.20444     -3.37778      7.78828        -0.003153      0.008224     -0.008923
     -3.33878     -0.86269      7.87343        -0.012983      0.024564      0.011682
     -1.75659      0.13356      9.79164         0.007289      0.012301      0.000260
     -1.74353      1.34604      2.42614         0.006058      0.012479      0.003272
     -1.72022      1.12487      7.34819        -0.032211      0.035848      0.030981
     -1.04324      1.89664      4.89500        -0.007340     -0.005392     -0.001775
     -0.78969      3.52048      6.96780        -0.037200     -0.006657      0.005736
     -0.73996     -1.34003      7.78396        -0.008561     -0.023002     -0.019777
     -0.52586     -1.04417     11.90056         0.008080      0.003776      0.001731
     -4.39906      1.99188      9.65557         1.016810      0.852299      0.015895
      0.72650     -3.49352      7.68607         0.015005      0.000160     -0.074544
      0.84631      5.57015      6.65783         0.005325     -0.007548     -0.008622
      0.77305      1.10492      3.06520         0.002800      0.038148     -0.121450
      0.87974     -1.86754      9.83239        -0.009031     -0.003026     -0.001669
      0.87858      1.42957      6.70081        -0.011354      0.032659      0.103715
      1.47933     -4.91904      9.80372         0.011740      0.014397     -0.004543
      1.92741     -1.15060      7.52998        -0.008588     -0.040449     -0.049892
      1.96502     -0.45594      4.85615         0.142808      0.595274      0.078088
     -2.08976      1.05871     12.22193         0.011326      0.030987     -0.040261
     -5.85279     -1.32746      7.24049         0.003332      0.009940      0.001716
     -1.75166      5.95259      7.17228        -0.025218     -0.042774      0.069360
     -0.58637     -5.67540      8.26574         0.030360      0.080998     -0.222257
      3.69796      0.89840      6.62007         0.030511      0.019950      0.106755
      4.54366      3.39222      6.99063         0.011598      0.009712      0.001936
     -4.60363     -1.84072      8.14828        -0.004679     -0.014759      0.007632
     -1.87199     -0.25032      8.20102         0.012443     -0.001525     -0.001546
     -1.86732     -0.30657     11.36334         0.002213     -0.013469      0.009451
     -0.66505      5.03220      6.38715        -0.031479      0.027373      0.038881
     -0.60422      1.96079      6.47194         0.047833     -0.016136     -0.010467
     -0.56465      1.96693      3.34157         0.057098     -0.031529     -0.009816
      0.73198     -1.93434      8.22395         0.024305      0.028588     -0.000961
      0.75673     -1.94241     11.43906         0.007012     -0.003279      0.004734
      0.88055     -4.99843      8.30457        -0.031721     -0.032567      0.016879
      2.09081      0.23562      3.40915         0.006847      0.061798      0.225524
      4.92764      1.87736      6.46562        -0.011355     -0.016866      0.015721
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00210826 eV

  ML energy  without entropy=     -320.00210826  ML energy(sigma->0) =     -320.00210826

      MLFF:  cpu time      0.0100: real time      0.0213
     LOOP+:  cpu time      0.0100: real time      0.0213

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.35677395 E(eV): -.32000211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      239  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.69042   -15.43324   -14.02978    -0.22625    -1.45436    -0.40498
  in kB     -31.24479   -30.73265   -27.93791    -0.45053    -2.89611    -0.80645
  external pressure =      -29.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.97 kB
  Total+kin.   -31.245     -30.732     -27.938      -0.450      -2.896      -0.806
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12512      0.22761      6.49406         0.020188      0.024855     -0.206441
      0.33918     -4.03398      4.78783         0.094225      1.276977      0.108080
      1.09394     -2.63689      4.79646        -1.196654     -2.628715     -0.057513
      0.27199     -1.98675      5.14581         0.083869     -0.065419     -0.053631
      1.41398     -2.47545      3.75366        -0.074996     -0.140450      0.084562
      1.91151     -2.71442      5.52844        -0.159917     -0.130877     -0.053165
     -5.02544     -1.76295      9.71730         0.007381      0.023645      0.004847
     -4.20445     -3.37778      7.78828        -0.003163      0.008226     -0.008935
     -3.33878     -0.86268      7.87344        -0.012980      0.024482      0.011642
     -1.75659      0.13356      9.79164         0.007388      0.012237      0.000262
     -1.74353      1.34605      2.42614         0.006081      0.012488      0.003281
     -1.72022      1.12488      7.34820        -0.032190      0.035900      0.030984
     -1.04324      1.89664      4.89500        -0.007293     -0.005480     -0.001786
     -0.78970      3.52048      6.96781        -0.037294     -0.006628      0.005739
     -0.73997     -1.34004      7.78395        -0.008580     -0.023030     -0.019825
     -0.52586     -1.04417     11.90056         0.008083      0.003783      0.001734
     -4.39879      1.99211      9.65558         1.017344      0.852335      0.016034
      0.72650     -3.49352      7.68606         0.015089      0.000201     -0.074670
      0.84631      5.57015      6.65783         0.005318     -0.007603     -0.008600
      0.77305      1.10493      3.06517         0.002868      0.038136     -0.121596
      0.87973     -1.86754      9.83239        -0.009052     -0.003033     -0.001687
      0.87857      1.42958      6.70083        -0.011342      0.032663      0.103890
      1.47933     -4.91903      9.80372         0.011715      0.014404     -0.004534
      1.92741     -1.15062      7.52997        -0.008637     -0.040542     -0.050197
      1.96506     -0.45578      4.85617         0.142222      0.594192      0.078214
     -2.08975      1.05872     12.22192         0.011395      0.031062     -0.040277
     -5.85279     -1.32745      7.24049         0.003335      0.009943      0.001710
     -1.75167      5.95258      7.17230        -0.025276     -0.042924      0.069751
     -0.58636     -5.67538      8.26568         0.030257      0.080992     -0.222484
      3.69797      0.89841      6.62010         0.030527      0.019954      0.106949
      4.54366      3.39222      6.99063         0.011622      0.009714      0.001942
     -4.60363     -1.84073      8.14828        -0.004693     -0.014720      0.007690
     -1.87199     -0.25032      8.20102         0.012400     -0.001386     -0.001502
     -1.86732     -0.30658     11.36334         0.002148     -0.013324      0.009388
     -0.66506      5.03220      6.38715        -0.031587      0.027470      0.038984
     -0.60421      1.96079      6.47193         0.047802     -0.016089     -0.010381
     -0.56464      1.96692      3.34157         0.057159     -0.031546     -0.009853
      0.73198     -1.93433      8.22395         0.024321      0.028585     -0.001019
      0.75673     -1.94241     11.43906         0.007020     -0.003272      0.004742
      0.88054     -4.99843      8.30457        -0.031714     -0.032537      0.016760
      2.09081      0.23563      3.40919         0.006908      0.062178      0.225121
      4.92764      1.87736      6.46562        -0.011298     -0.016847      0.015789
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00638173 eV

  ML energy  without entropy=     -320.00638173  ML energy(sigma->0) =     -320.00638173

      MLFF:  cpu time      0.0098: real time      0.0150
     LOOP+:  cpu time      0.0098: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.35803323 E(eV): -.32000638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      240  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68914   -15.42817   -14.03013    -0.22246    -1.45499    -0.40460
  in kB     -31.24223   -30.72257   -27.93860    -0.44300    -2.89737    -0.80569
  external pressure =      -29.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.97 kB
  Total+kin.   -31.242     -30.722     -27.939      -0.443      -2.897      -0.806
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12512      0.22762      6.49402         0.020327      0.025265     -0.206070
      0.33921     -4.03353      4.78787         0.092809      1.275613      0.107833
      1.09352     -2.63782      4.79644        -1.194951     -2.625406     -0.057459
      0.27211     -1.98684      5.14574         0.084141     -0.065926     -0.053798
      1.41387     -2.47565      3.75378        -0.075207     -0.141123      0.084735
      1.91129     -2.71460      5.52836        -0.160306     -0.131476     -0.053206
     -5.02544     -1.76294      9.71730         0.007372      0.023670      0.004896
     -4.20445     -3.37778      7.78828        -0.003173      0.008227     -0.008946
     -3.33879     -0.86268      7.87344        -0.012976      0.024400      0.011600
     -1.75659      0.13356      9.79164         0.007488      0.012171      0.000264
     -1.74353      1.34605      2.42614         0.006105      0.012497      0.003291
     -1.72023      1.12489      7.34821        -0.032167      0.035951      0.030985
     -1.04324      1.89664      4.89500        -0.007245     -0.005568     -0.001797
     -0.78971      3.52048      6.96781        -0.037388     -0.006598      0.005741
     -0.73997     -1.34005      7.78395        -0.008599     -0.023056     -0.019873
     -0.52585     -1.04417     11.90056         0.008086      0.003790      0.001737
     -4.39852      1.99233      9.65558         1.017814      0.852304      0.016172
      0.72650     -3.49352      7.68604         0.015174      0.000243     -0.074793
      0.84632      5.57015      6.65782         0.005311     -0.007658     -0.008579
      0.77305      1.10494      3.06513         0.002936      0.038123     -0.121739
      0.87973     -1.86754      9.83239        -0.009073     -0.003041     -0.001705
      0.87857      1.42959      6.70086        -0.011329      0.032665      0.104063
      1.47934     -4.91903      9.80372         0.011690      0.014410     -0.004526
      1.92741     -1.15063      7.52995        -0.008687     -0.040633     -0.050502
      1.96510     -0.45562      4.85619         0.141629      0.593087      0.078338
     -2.08975      1.05873     12.22191         0.011465      0.031136     -0.040291
     -5.85279     -1.32745      7.24049         0.003338      0.009945      0.001705
     -1.75167      5.95257      7.17231        -0.025334     -0.043073      0.070144
     -0.58635     -5.67536      8.26562         0.030151      0.080984     -0.222707
      3.69798      0.89841      6.62012         0.030541      0.019957      0.107142
      4.54367      3.39222      6.99063         0.011645      0.009716      0.001948
     -4.60363     -1.84073      8.14828        -0.004707     -0.014681      0.007747
     -1.87199     -0.25032      8.20102         0.012356     -0.001246     -0.001457
     -1.86732     -0.30658     11.36334         0.002083     -0.013178      0.009325
     -0.66506      5.03220      6.38716        -0.031695      0.027566      0.039087
     -0.60420      1.96079      6.47193         0.047769     -0.016040     -0.010293
     -0.56464      1.96692      3.34157         0.057218     -0.031561     -0.009890
      0.73199     -1.93433      8.22395         0.024337      0.028581     -0.001077
      0.75674     -1.94241     11.43906         0.007028     -0.003264      0.004750
      0.88054     -4.99844      8.30457        -0.031705     -0.032505      0.016637
      2.09081      0.23564      3.40922         0.006968      0.062559      0.224709
      4.92764      1.87736      6.46562        -0.011241     -0.016827      0.015857
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01064896 eV

  ML energy  without entropy=     -320.01064896  ML energy(sigma->0) =     -320.01064896

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.35929226 E(eV): -.32001065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      241  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68773   -15.42289   -14.03046    -0.21852    -1.45562    -0.40421
  in kB     -31.23943   -30.71204   -27.93925    -0.43514    -2.89862    -0.80492
  external pressure =      -29.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.96 kB
  Total+kin.   -31.239     -30.712     -27.939      -0.435      -2.899      -0.805
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12513      0.22762      6.49399         0.020466      0.025676     -0.205690
      0.33924     -4.03308      4.78791         0.091365      1.274142      0.107581
      1.09310     -2.63874      4.79642        -1.193153     -2.621906     -0.057403
      0.27223     -1.98693      5.14566         0.084408     -0.066429     -0.053962
      1.41377     -2.47585      3.75389        -0.075414     -0.141792      0.084899
      1.91106     -2.71479      5.52829        -0.160686     -0.132074     -0.053241
     -5.02544     -1.76293      9.71730         0.007363      0.023695      0.004945
     -4.20445     -3.37778      7.78828        -0.003183      0.008229     -0.008958
     -3.33879     -0.86267      7.87344        -0.012972      0.024316      0.011559
     -1.75659      0.13357      9.79164         0.007588      0.012105      0.000267
     -1.74353      1.34605      2.42614         0.006128      0.012506      0.003300
     -1.72024      1.12490      7.34822        -0.032143      0.036002      0.030985
     -1.04324      1.89663      4.89500        -0.007196     -0.005656     -0.001808
     -0.78972      3.52048      6.96781        -0.037481     -0.006568      0.005743
     -0.73997     -1.34005      7.78394        -0.008618     -0.023082     -0.019919
     -0.52585     -1.04417     11.90056         0.008088      0.003798      0.001740
     -4.39825      1.99256      9.65559         1.018219      0.852207      0.016310
      0.72651     -3.49352      7.68602         0.015259      0.000285     -0.074913
      0.84632      5.57015      6.65782         0.005303     -0.007714     -0.008557
      0.77305      1.10495      3.06510         0.003005      0.038108     -0.121880
      0.87973     -1.86754      9.83239        -0.009094     -0.003049     -0.001723
      0.87857      1.42960      6.70089        -0.011316      0.032666      0.104234
      1.47934     -4.91903      9.80372         0.011664      0.014415     -0.004517
      1.92741     -1.15064      7.52994        -0.008737     -0.040723     -0.050808
      1.96513     -0.45547      4.85622         0.141028      0.591958      0.078460
     -2.08975      1.05873     12.22190         0.011535      0.031209     -0.040304
     -5.85279     -1.32745      7.24049         0.003342      0.009947      0.001699
     -1.75168      5.95256      7.17233        -0.025391     -0.043221      0.070537
     -0.58634     -5.67534      8.26556         0.030044      0.080972     -0.222924
      3.69799      0.89842      6.62015         0.030554      0.019959      0.107334
      4.54367      3.39222      6.99063         0.011669      0.009718      0.001954
     -4.60363     -1.84073      8.14829        -0.004720     -0.014640      0.007806
     -1.87198     -0.25032      8.20102         0.012311     -0.001105     -0.001412
     -1.86732     -0.30658     11.36334         0.002017     -0.013031      0.009261
     -0.66507      5.03221      6.38716        -0.031803      0.027663      0.039191
     -0.60420      1.96078      6.47193         0.047733     -0.015991     -0.010205
     -0.56463      1.96691      3.34157         0.057276     -0.031575     -0.009927
      0.73199     -1.93432      8.22395         0.024353      0.028575     -0.001136
      0.75674     -1.94241     11.43907         0.007036     -0.003256      0.004758
      0.88053     -4.99844      8.30457        -0.031694     -0.032471      0.016512
      2.09081      0.23565      3.40925         0.007028      0.062940      0.224287
      4.92764      1.87735      6.46563        -0.011182     -0.016806      0.015925
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01490967 eV

  ML energy  without entropy=     -320.01490967  ML energy(sigma->0) =     -320.01490967

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.36055106 E(eV): -.32001491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      242  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68621   -15.41738   -14.03076    -0.21441    -1.45624    -0.40382
  in kB     -31.23639   -30.70107   -27.93985    -0.42697    -2.89986    -0.80414
  external pressure =      -29.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.96 kB
  Total+kin.   -31.236     -30.701     -27.940      -0.427      -2.900      -0.804
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12513      0.22762      6.49396         0.020604      0.026088     -0.205301
      0.33928     -4.03263      4.78795         0.089894      1.272562      0.107325
      1.09268     -2.63967      4.79640        -1.191260     -2.618214     -0.057345
      0.27235     -1.98702      5.14559         0.084670     -0.066928     -0.054123
      1.41366     -2.47605      3.75401        -0.075616     -0.142460      0.085055
      1.91083     -2.71498      5.52821        -0.161057     -0.132671     -0.053269
     -5.02544     -1.76293      9.71730         0.007353      0.023719      0.004994
     -4.20445     -3.37778      7.78827        -0.003194      0.008230     -0.008968
     -3.33879     -0.86266      7.87344        -0.012967      0.024232      0.011517
     -1.75659      0.13357      9.79164         0.007688      0.012037      0.000269
     -1.74353      1.34606      2.42614         0.006152      0.012515      0.003310
     -1.72025      1.12491      7.34823        -0.032118      0.036051      0.030985
     -1.04324      1.89663      4.89499        -0.007146     -0.005745     -0.001819
     -0.78973      3.52047      6.96781        -0.037573     -0.006537      0.005745
     -0.73997     -1.34006      7.78394        -0.008638     -0.023106     -0.019966
     -0.52585     -1.04416     11.90056         0.008091      0.003805      0.001743
     -4.39798      1.99278      9.65559         1.018558      0.852041      0.016445
      0.72651     -3.49352      7.68600         0.015344      0.000328     -0.075030
      0.84632      5.57015      6.65782         0.005296     -0.007770     -0.008534
      0.77305      1.10496      3.06507         0.003074      0.038093     -0.122019
      0.87973     -1.86754      9.83239        -0.009114     -0.003056     -0.001742
      0.87856      1.42961      6.70092        -0.011301      0.032667      0.104404
      1.47934     -4.91902      9.80372         0.011637      0.014420     -0.004508
      1.92740     -1.15065      7.52993        -0.008787     -0.040812     -0.051115
      1.96517     -0.45531      4.85624         0.140420      0.590805      0.078580
     -2.08975      1.05874     12.22189         0.011605      0.031282     -0.040315
     -5.85279     -1.32745      7.24049         0.003345      0.009949      0.001693
     -1.75169      5.95254      7.17235        -0.025448     -0.043369      0.070931
     -0.58633     -5.67532      8.26550         0.029934      0.080958     -0.223136
      3.69800      0.89842      6.62018         0.030566      0.019961      0.107523
      4.54367      3.39223      6.99063         0.011692      0.009719      0.001960
     -4.60363     -1.84073      8.14829        -0.004734     -0.014598      0.007864
     -1.87198     -0.25032      8.20102         0.012265     -0.000962     -0.001366
     -1.86732     -0.30658     11.36334         0.001951     -0.012882      0.009197
     -0.66507      5.03221      6.38717        -0.031911      0.027759      0.039294
     -0.60419      1.96078      6.47193         0.047696     -0.015940     -0.010114
     -0.56462      1.96691      3.34157         0.057333     -0.031589     -0.009964
      0.73199     -1.93432      8.22395         0.024367      0.028568     -0.001197
      0.75674     -1.94241     11.43907         0.007044     -0.003248      0.004766
      0.88053     -4.99845      8.30458        -0.031682     -0.032434      0.016385
      2.09081      0.23566      3.40929         0.007088      0.063320      0.223854
      4.92763      1.87735      6.46563        -0.011122     -0.016784      0.015994
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01916359 eV

  ML energy  without entropy=     -320.01916359  ML energy(sigma->0) =     -320.01916359

      MLFF:  cpu time      0.0138: real time      0.0140
     LOOP+:  cpu time      0.0138: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.36180965 E(eV): -.32001916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      243  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68456   -15.41164   -14.03104    -0.21015    -1.45686    -0.40342
  in kB     -31.23311   -30.68965   -27.94041    -0.41847    -2.90108    -0.80334
  external pressure =      -29.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.95 kB
  Total+kin.   -31.233     -30.689     -27.940      -0.418      -2.901      -0.803
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12513      0.22763      6.49393         0.020743      0.026500     -0.204903
      0.33931     -4.03218      4.78799         0.088396      1.270873      0.107064
      1.09226     -2.64059      4.79638        -1.189270     -2.614327     -0.057285
      0.27246     -1.98712      5.14551         0.084927     -0.067424     -0.054282
      1.41356     -2.47625      3.75413        -0.075814     -0.143124      0.085202
      1.91061     -2.71516      5.52814        -0.161420     -0.133268     -0.053290
     -5.02543     -1.76292      9.71730         0.007343      0.023742      0.005044
     -4.20445     -3.37777      7.78827        -0.003204      0.008230     -0.008979
     -3.33880     -0.86266      7.87345        -0.012962      0.024147      0.011474
     -1.75658      0.13357      9.79164         0.007788      0.011968      0.000271
     -1.74353      1.34606      2.42615         0.006175      0.012523      0.003319
     -1.72026      1.12492      7.34824        -0.032091      0.036098      0.030982
     -1.04325      1.89663      4.89499        -0.007096     -0.005833     -0.001830
     -0.78974      3.52047      6.96781        -0.037665     -0.006506      0.005746
     -0.73998     -1.34006      7.78393        -0.008657     -0.023130     -0.020011
     -0.52585     -1.04416     11.90056         0.008092      0.003812      0.001745
     -4.39771      1.99301      9.65559         1.018832      0.851806      0.016580
      0.72652     -3.49352      7.68598         0.015430      0.000371     -0.075144
      0.84632      5.57014      6.65782         0.005288     -0.007826     -0.008511
      0.77306      1.10497      3.06504         0.003144      0.038075     -0.122155
      0.87972     -1.86754      9.83239        -0.009134     -0.003063     -0.001760
      0.87856      1.42962      6.70095        -0.011286      0.032666      0.104572
      1.47935     -4.91902      9.80372         0.011609      0.014424     -0.004499
      1.92740     -1.15066      7.52991        -0.008836     -0.040899     -0.051422
      1.96521     -0.45515      4.85626         0.139806      0.589629      0.078698
     -2.08974      1.05875     12.22188         0.011676      0.031353     -0.040325
     -5.85279     -1.32744      7.24049         0.003348      0.009951      0.001687
     -1.75169      5.95253      7.17237        -0.025505     -0.043517      0.071326
     -0.58633     -5.67529      8.26544         0.029822      0.080940     -0.223343
      3.69801      0.89843      6.62021         0.030577      0.019961      0.107711
      4.54368      3.39223      6.99064         0.011715      0.009720      0.001966
     -4.60363     -1.84074      8.14829        -0.004747     -0.014555      0.007923
     -1.87198     -0.25032      8.20102         0.012218     -0.000818     -0.001321
     -1.86732     -0.30658     11.36334         0.001884     -0.012731      0.009132
     -0.66508      5.03222      6.38717        -0.032020      0.027856      0.039398
     -0.60418      1.96078      6.47193         0.047656     -0.015889     -0.010022
     -0.56461      1.96690      3.34156         0.057388     -0.031601     -0.010001
      0.73200     -1.93432      8.22395         0.024381      0.028560     -0.001258
      0.75674     -1.94241     11.43907         0.007052     -0.003239      0.004773
      0.88053     -4.99845      8.30458        -0.031669     -0.032395      0.016254
      2.09081      0.23567      3.40932         0.007148      0.063701      0.223412
      4.92763      1.87735      6.46563        -0.011062     -0.016761      0.016062
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02341046 eV

  ML energy  without entropy=     -320.02341046  ML energy(sigma->0) =     -320.02341046

      MLFF:  cpu time      0.0153: real time      0.0290
     LOOP+:  cpu time      0.0153: real time      0.0290

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.36306803 E(eV): -.32002341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      244  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68279   -15.40568   -14.03129    -0.20571    -1.45746    -0.40301
  in kB     -31.22959   -30.67777   -27.94091    -0.40964    -2.90229    -0.80253
  external pressure =      -29.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.95 kB
  Total+kin.   -31.229     -30.677     -27.941      -0.409      -2.902      -0.803
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12513      0.22763      6.49389         0.020881      0.026914     -0.204496
      0.33934     -4.03173      4.78802         0.086870      1.269074      0.106798
      1.09184     -2.64152      4.79636        -1.187185     -2.610245     -0.057222
      0.27258     -1.98721      5.14543         0.085180     -0.067917     -0.054438
      1.41345     -2.47645      3.75425        -0.076008     -0.143786      0.085341
      1.91038     -2.71535      5.52806        -0.161773     -0.133864     -0.053305
     -5.02543     -1.76292      9.71730         0.007333      0.023764      0.005093
     -4.20445     -3.37777      7.78827        -0.003214      0.008231     -0.008989
     -3.33880     -0.86265      7.87345        -0.012957      0.024061      0.011432
     -1.75658      0.13357      9.79164         0.007888      0.011898      0.000273
     -1.74353      1.34606      2.42615         0.006199      0.012530      0.003329
     -1.72027      1.12493      7.34824        -0.032063      0.036145      0.030979
     -1.04325      1.89663      4.89499        -0.007044     -0.005923     -0.001842
     -0.78975      3.52047      6.96781        -0.037757     -0.006474      0.005746
     -0.73998     -1.34007      7.78393        -0.008677     -0.023152     -0.020055
     -0.52584     -1.04416     11.90056         0.008094      0.003819      0.001748
     -4.39744      1.99323      9.65560         1.019038      0.851502      0.016713
      0.72652     -3.49352      7.68596         0.015516      0.000415     -0.075255
      0.84632      5.57014      6.65782         0.005280     -0.007883     -0.008487
      0.77306      1.10498      3.06501         0.003215      0.038057     -0.122289
      0.87972     -1.86754      9.83239        -0.009154     -0.003071     -0.001778
      0.87856      1.42963      6.70097        -0.011270      0.032664      0.104738
      1.47935     -4.91901      9.80371         0.011581      0.014428     -0.004489
      1.92740     -1.15067      7.52990        -0.008886     -0.040985     -0.051730
      1.96525     -0.45500      4.85628         0.139184      0.588430      0.078813
     -2.08974      1.05876     12.22187         0.011747      0.031424     -0.040333
     -5.85279     -1.32744      7.24049         0.003351      0.009952      0.001681
     -1.75170      5.95252      7.17239        -0.025561     -0.043664      0.071723
     -0.58632     -5.67527      8.26538         0.029708      0.080920     -0.223545
      3.69801      0.89843      6.62024         0.030586      0.019961      0.107897
      4.54368      3.39223      6.99064         0.011738      0.009721      0.001972
     -4.60363     -1.84074      8.14829        -0.004761     -0.014511      0.007982
     -1.87198     -0.25032      8.20102         0.012171     -0.000672     -0.001275
     -1.86732     -0.30659     11.36335         0.001816     -0.012579      0.009066
     -0.66508      5.03222      6.38718        -0.032129      0.027953      0.039502
     -0.60417      1.96078      6.47193         0.047614     -0.015836     -0.009929
     -0.56460      1.96690      3.34156         0.057442     -0.031612     -0.010038
      0.73200     -1.93431      8.22395         0.024393      0.028551     -0.001320
      0.75674     -1.94242     11.43907         0.007060     -0.003231      0.004781
      0.88052     -4.99846      8.30458        -0.031654     -0.032354      0.016120
      2.09082      0.23568      3.40936         0.007208      0.064081      0.222959
      4.92763      1.87735      6.46563        -0.011000     -0.016738      0.016131
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02764999 eV

  ML energy  without entropy=     -320.02764999  ML energy(sigma->0) =     -320.02764999

      MLFF:  cpu time      0.0179: real time      0.0191
     LOOP+:  cpu time      0.0179: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.36432623 E(eV): -.32002765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      245  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.68089   -15.39949   -14.03152    -0.20111    -1.45807    -0.40260
  in kB     -31.22581   -30.66544   -27.94137    -0.40048    -2.90349    -0.80170
  external pressure =      -29.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.94 kB
  Total+kin.   -31.226     -30.665     -27.941      -0.400      -2.903      -0.802
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12514      0.22764      6.49386         0.021019      0.027328     -0.204080
      0.33937     -4.03128      4.78806         0.085317      1.267165      0.106528
      1.09142     -2.64244      4.79634        -1.185003     -2.605968     -0.057158
      0.27271     -1.98731      5.14536         0.085427     -0.068406     -0.054591
      1.41334     -2.47666      3.75438        -0.076197     -0.144444      0.085472
      1.91015     -2.71554      5.52798        -0.162118     -0.134459     -0.053314
     -5.02543     -1.76291      9.71731         0.007322      0.023786      0.005144
     -4.20445     -3.37777      7.78827        -0.003225      0.008231     -0.008999
     -3.33880     -0.86264      7.87345        -0.012952      0.023974      0.011389
     -1.75658      0.13358      9.79164         0.007988      0.011828      0.000276
     -1.74352      1.34607      2.42615         0.006222      0.012538      0.003338
     -1.72028      1.12494      7.34825        -0.032034      0.036191      0.030974
     -1.04325      1.89663      4.89499        -0.006993     -0.006012     -0.001853
     -0.78976      3.52047      6.96782        -0.037847     -0.006442      0.005747
     -0.73998     -1.34008      7.78392        -0.008696     -0.023173     -0.020099
     -0.52584     -1.04416     11.90056         0.008095      0.003826      0.001750
     -4.39717      1.99346      9.65560         1.019176      0.851127      0.016845
      0.72652     -3.49352      7.68594         0.015603      0.000460     -0.075362
      0.84632      5.57014      6.65781         0.005273     -0.007939     -0.008464
      0.77306      1.10499      3.06497         0.003286      0.038037     -0.122420
      0.87972     -1.86754      9.83239        -0.009173     -0.003078     -0.001797
      0.87856      1.42963      6.70100        -0.011254      0.032661      0.104903
      1.47935     -4.91901      9.80371         0.011551      0.014431     -0.004480
      1.92740     -1.15068      7.52988        -0.008935     -0.041070     -0.052038
      1.96528     -0.45484      4.85630         0.138556      0.587208      0.078926
     -2.08974      1.05877     12.22186         0.011819      0.031494     -0.040339
     -5.85278     -1.32744      7.24049         0.003354      0.009953      0.001675
     -1.75171      5.95251      7.17241        -0.025617     -0.043811      0.072120
     -0.58631     -5.67525      8.26532         0.029591      0.080897     -0.223742
      3.69802      0.89844      6.62027         0.030594      0.019961      0.108081
      4.54368      3.39223      6.99064         0.011761      0.009721      0.001978
     -4.60363     -1.84074      8.14829        -0.004774     -0.014466      0.008041
     -1.87198     -0.25032      8.20102         0.012123     -0.000526     -0.001229
     -1.86732     -0.30659     11.36335         0.001748     -0.012426      0.008999
     -0.66509      5.03222      6.38719        -0.032238      0.028049      0.039606
     -0.60417      1.96077      6.47193         0.047570     -0.015782     -0.009834
     -0.56459      1.96689      3.34156         0.057495     -0.031622     -0.010076
      0.73201     -1.93431      8.22395         0.024405      0.028541     -0.001383
      0.75674     -1.94242     11.43907         0.007067     -0.003221      0.004788
      0.88052     -4.99846      8.30458        -0.031638     -0.032309      0.015983
      2.09082      0.23569      3.40939         0.007268      0.064462      0.222496
      4.92763      1.87734      6.46564        -0.010938     -0.016713      0.016200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03188192 eV

  ML energy  without entropy=     -320.03188192  ML energy(sigma->0) =     -320.03188192

      MLFF:  cpu time      0.0136: real time      0.0276
     LOOP+:  cpu time      0.0136: real time      0.0276

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.36558426 E(eV): -.32003188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      246  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67887   -15.39306   -14.03172    -0.19634    -1.45866    -0.40217
  in kB     -31.22179   -30.65264   -27.94177    -0.39098    -2.90467    -0.80086
  external pressure =      -29.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.94 kB
  Total+kin.   -31.222     -30.652     -27.942      -0.391      -2.905      -0.801
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12514      0.22764      6.49383         0.021156      0.027744     -0.203654
      0.33940     -4.03083      4.78810         0.083736      1.265144      0.106253
      1.09100     -2.64336      4.79632        -1.182725     -2.601494     -0.057090
      0.27283     -1.98741      5.14528         0.085669     -0.068891     -0.054742
      1.41323     -2.47686      3.75450        -0.076381     -0.145100      0.085594
      1.90992     -2.71573      5.52791        -0.162453     -0.135054     -0.053315
     -5.02543     -1.76290      9.71731         0.007311      0.023807      0.005194
     -4.20445     -3.37777      7.78826        -0.003235      0.008231     -0.009008
     -3.33881     -0.86264      7.87346        -0.012946      0.023886      0.011345
     -1.75658      0.13358      9.79164         0.008088      0.011756      0.000278
     -1.74352      1.34607      2.42615         0.006246      0.012545      0.003348
     -1.72028      1.12495      7.34826        -0.032003      0.036236      0.030969
     -1.04325      1.89663      4.89499        -0.006940     -0.006102     -0.001864
     -0.78977      3.52047      6.96782        -0.037937     -0.006409      0.005746
     -0.73998     -1.34008      7.78392        -0.008716     -0.023194     -0.020142
     -0.52584     -1.04416     11.90056         0.008096      0.003833      0.001752
     -4.39690      1.99369      9.65561         1.019247      0.850681      0.016976
      0.72653     -3.49352      7.68592         0.015690      0.000505     -0.075467
      0.84632      5.57014      6.65781         0.005265     -0.007995     -0.008440
      0.77306      1.10500      3.06494         0.003358      0.038016     -0.122549
      0.87972     -1.86754      9.83239        -0.009193     -0.003085     -0.001816
      0.87855      1.42964      6.70103        -0.011237      0.032656      0.105066
      1.47936     -4.91901      9.80371         0.011521      0.014434     -0.004470
      1.92740     -1.15069      7.52987        -0.008985     -0.041154     -0.052347
      1.96532     -0.45469      4.85632         0.137920      0.585962      0.079037
     -2.08973      1.05878     12.22184         0.011891      0.031564     -0.040345
     -5.85278     -1.32744      7.24049         0.003357      0.009954      0.001669
     -1.75171      5.95250      7.17243        -0.025672     -0.043957      0.072518
     -0.58630     -5.67523      8.26526         0.029473      0.080871     -0.223933
      3.69803      0.89845      6.62030         0.030601      0.019959      0.108264
      4.54369      3.39224      6.99064         0.011784      0.009721      0.001984
     -4.60363     -1.84074      8.14829        -0.004787     -0.014419      0.008101
     -1.87197     -0.25032      8.20102         0.012074     -0.000378     -0.001183
     -1.86732     -0.30659     11.36335         0.001679     -0.012271      0.008932
     -0.66509      5.03223      6.38719        -0.032347      0.028146      0.039710
     -0.60416      1.96077      6.47192         0.047523     -0.015728     -0.009738
     -0.56458      1.96689      3.34156         0.057546     -0.031631     -0.010113
      0.73201     -1.93430      8.22395         0.024416      0.028529     -0.001447
      0.75674     -1.94242     11.43907         0.007074     -0.003212      0.004795
      0.88051     -4.99847      8.30459        -0.031620     -0.032263      0.015844
      2.09082      0.23570      3.40942         0.007328      0.064842      0.222022
      4.92763      1.87734      6.46564        -0.010874     -0.016688      0.016268
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03610597 eV

  ML energy  without entropy=     -320.03610597  ML energy(sigma->0) =     -320.03610597

      MLFF:  cpu time      0.0122: real time      0.0183
     LOOP+:  cpu time      0.0122: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.36684213 E(eV): -.32003611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      247  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67672   -15.38640   -14.03190    -0.19140    -1.45925    -0.40174
  in kB     -31.21751   -30.63938   -27.94212    -0.38115    -2.90585    -0.80001
  external pressure =      -29.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.93 kB
  Total+kin.   -31.217     -30.639     -27.942      -0.381      -2.906      -0.800
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12514      0.22764      6.49380         0.021293      0.028160     -0.203220
      0.33943     -4.03039      4.78814         0.082128      1.263012      0.105973
      1.09058     -2.64428      4.79630        -1.180348     -2.596823     -0.057021
      0.27295     -1.98750      5.14520         0.085905     -0.069372     -0.054889
      1.41313     -2.47706      3.75462        -0.076560     -0.145753      0.085708
      1.90969     -2.71592      5.52783        -0.162778     -0.135648     -0.053310
     -5.02543     -1.76290      9.71731         0.007299      0.023828      0.005245
     -4.20445     -3.37777      7.78826        -0.003246      0.008231     -0.009017
     -3.33881     -0.86263      7.87346        -0.012939      0.023798      0.011302
     -1.75657      0.13358      9.79164         0.008189      0.011683      0.000280
     -1.74352      1.34607      2.42615         0.006269      0.012552      0.003357
     -1.72029      1.12496      7.34827        -0.031972      0.036279      0.030962
     -1.04325      1.89662      4.89499        -0.006887     -0.006192     -0.001875
     -0.78978      3.52046      6.96782        -0.038027     -0.006375      0.005745
     -0.73998     -1.34009      7.78391        -0.008736     -0.023213     -0.020184
     -0.52584     -1.04416     11.90056         0.008096      0.003841      0.001755
     -4.39663      1.99391      9.65561         1.019248      0.850164      0.017105
      0.72653     -3.49352      7.68590         0.015778      0.000551     -0.075569
      0.84633      5.57014      6.65781         0.005258     -0.008052     -0.008417
      0.77306      1.10501      3.06491         0.003431      0.037994     -0.122675
      0.87971     -1.86754      9.83239        -0.009212     -0.003093     -0.001834
      0.87855      1.42965      6.70106        -0.011219      0.032651      0.105227
      1.47936     -4.91900      9.80371         0.011490      0.014436     -0.004461
      1.92739     -1.15070      7.52986        -0.009034     -0.041237     -0.052656
      1.96536     -0.45453      4.85634         0.137278      0.584694      0.079146
     -2.08973      1.05878     12.22183         0.011963      0.031632     -0.040348
     -5.85278     -1.32743      7.24049         0.003360      0.009954      0.001662
     -1.75172      5.95249      7.17245        -0.025727     -0.044102      0.072918
     -0.58629     -5.67521      8.26520         0.029352      0.080843     -0.224120
      3.69804      0.89845      6.62032         0.030607      0.019957      0.108445
      4.54369      3.39224      6.99064         0.011806      0.009721      0.001990
     -4.60364     -1.84074      8.14829        -0.004799     -0.014372      0.008161
     -1.87197     -0.25032      8.20102         0.012025     -0.000228     -0.001136
     -1.86732     -0.30659     11.36335         0.001610     -0.012115      0.008863
     -0.66510      5.03223      6.38720        -0.032457      0.028243      0.039814
     -0.60415      1.96077      6.47192         0.047475     -0.015672     -0.009640
     -0.56457      1.96688      3.34156         0.057595     -0.031638     -0.010150
      0.73201     -1.93430      8.22395         0.024427      0.028516     -0.001512
      0.75674     -1.94242     11.43907         0.007081     -0.003202      0.004802
      0.88051     -4.99847      8.30459        -0.031601     -0.032214      0.015701
      2.09082      0.23571      3.40946         0.007388      0.065222      0.221538
      4.92763      1.87734      6.46564        -0.010810     -0.016661      0.016337
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04032186 eV

  ML energy  without entropy=     -320.04032186  ML energy(sigma->0) =     -320.04032186

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.36809986 E(eV): -.32004032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      248  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67445   -15.37950   -14.03205    -0.18630    -1.45983    -0.40131
  in kB     -31.21298   -30.62564   -27.94243    -0.37098    -2.90701    -0.79914
  external pressure =      -29.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.93 kB
  Total+kin.   -31.213     -30.625     -27.942      -0.371      -2.907      -0.799
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12515      0.22765      6.49377         0.021430      0.028577     -0.202776
      0.33946     -4.02994      4.78817         0.080493      1.260768      0.105688
      1.09016     -2.64520      4.79628        -1.177874     -2.591952     -0.056949
      0.27307     -1.98760      5.14512         0.086137     -0.069849     -0.055034
      1.41302     -2.47727      3.75474        -0.076735     -0.146402      0.085812
      1.90946     -2.71611      5.52776        -0.163094     -0.136241     -0.053298
     -5.02542     -1.76289      9.71731         0.007287      0.023848      0.005296
     -4.20445     -3.37776      7.78826        -0.003257      0.008230     -0.009026
     -3.33881     -0.86262      7.87346        -0.012933      0.023709      0.011258
     -1.75657      0.13359      9.79164         0.008289      0.011609      0.000282
     -1.74352      1.34608      2.42615         0.006293      0.012558      0.003366
     -1.72030      1.12497      7.34828        -0.031938      0.036322      0.030953
     -1.04326      1.89662      4.89499        -0.006832     -0.006282     -0.001887
     -0.78979      3.52046      6.96782        -0.038116     -0.006341      0.005744
     -0.73999     -1.34009      7.78391        -0.008756     -0.023231     -0.020225
     -0.52584     -1.04416     11.90056         0.008096      0.003848      0.001757
     -4.39636      1.99414      9.65562         1.019179      0.849573      0.017233
      0.72654     -3.49352      7.68588         0.015866      0.000597     -0.075667
      0.84633      5.57013      6.65781         0.005251     -0.008109     -0.008393
      0.77306      1.10502      3.06488         0.003504      0.037970     -0.122799
      0.87971     -1.86754      9.83239        -0.009231     -0.003100     -0.001853
      0.87855      1.42966      6.70108        -0.011200      0.032645      0.105387
      1.47936     -4.91900      9.80371         0.011458      0.014438     -0.004451
      1.92739     -1.15071      7.52984        -0.009083     -0.041318     -0.052966
      1.96539     -0.45438      4.85636         0.136628      0.583403      0.079252
     -2.08973      1.05879     12.22182         0.012035      0.031700     -0.040350
     -5.85278     -1.32743      7.24049         0.003363      0.009954      0.001656
     -1.75173      5.95247      7.17247        -0.025781     -0.044247      0.073318
     -0.58629     -5.67519      8.26514         0.029230      0.080811     -0.224302
      3.69805      0.89846      6.62035         0.030612      0.019954      0.108624
      4.54369      3.39224      6.99064         0.011828      0.009720      0.001996
     -4.60364     -1.84075      8.14829        -0.004812     -0.014323      0.008222
     -1.87197     -0.25032      8.20102         0.011975     -0.000078     -0.001089
     -1.86732     -0.30659     11.36335         0.001541     -0.011957      0.008795
     -0.66510      5.03224      6.38720        -0.032567      0.028339      0.039919
     -0.60415      1.96077      6.47192         0.047424     -0.015615     -0.009541
     -0.56457      1.96688      3.34156         0.057643     -0.031645     -0.010188
      0.73202     -1.93429      8.22395         0.024436      0.028502     -0.001578
      0.75674     -1.94242     11.43907         0.007088     -0.003192      0.004808
      0.88050     -4.99848      8.30459        -0.031580     -0.032162      0.015555
      2.09082      0.23572      3.40949         0.007447      0.065602      0.221044
      4.92762      1.87734      6.46564        -0.010744     -0.016634      0.016406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04452931 eV

  ML energy  without entropy=     -320.04452931  ML energy(sigma->0) =     -320.04452931

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.36935746 E(eV): -.32004453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      249  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.67204   -15.37237   -14.03218    -0.18102    -1.46041    -0.40087
  in kB     -31.20818   -30.61143   -27.94268    -0.36046    -2.90816    -0.79826
  external pressure =      -29.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.92 kB
  Total+kin.   -31.208     -30.611     -27.943      -0.360      -2.908      -0.798
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12515      0.22765      6.49373         0.021567      0.028995     -0.202323
      0.33949     -4.02949      4.78821         0.078830      1.258411      0.105400
      1.08975     -2.64612      4.79626        -1.175301     -2.586883     -0.056875
      0.27319     -1.98770      5.14505         0.086363     -0.070322     -0.055176
      1.41291     -2.47748      3.75486        -0.076905     -0.147048      0.085908
      1.90923     -2.71631      5.52768        -0.163401     -0.136833     -0.053278
     -5.02542     -1.76288      9.71731         0.007274      0.023867      0.005348
     -4.20445     -3.37776      7.78826        -0.003267      0.008229     -0.009035
     -3.33882     -0.86262      7.87347        -0.012926      0.023619      0.011214
     -1.75657      0.13359      9.79164         0.008390      0.011533      0.000284
     -1.74352      1.34608      2.42615         0.006316      0.012564      0.003375
     -1.72031      1.12498      7.34829        -0.031904      0.036363      0.030944
     -1.04326      1.89662      4.89499        -0.006777     -0.006373     -0.001898
     -0.78980      3.52046      6.96782        -0.038204     -0.006306      0.005742
     -0.73999     -1.34010      7.78390        -0.008776     -0.023248     -0.020265
     -0.52583     -1.04416     11.90056         0.008096      0.003855      0.001759
     -4.39609      1.99436      9.65562         1.019039      0.848908      0.017359
      0.72654     -3.49352      7.68586         0.015954      0.000644     -0.075763
      0.84633      5.57013      6.65780         0.005244     -0.008166     -0.008369
      0.77306      1.10503      3.06484         0.003578      0.037945     -0.122921
      0.87971     -1.86754      9.83239        -0.009250     -0.003107     -0.001872
      0.87854      1.42967      6.70111        -0.011180      0.032638      0.105545
      1.47937     -4.91900      9.80371         0.011424      0.014439     -0.004441
      1.92739     -1.15072      7.52983        -0.009133     -0.041398     -0.053277
      1.96543     -0.45422      4.85638         0.135972      0.582089      0.079357
     -2.08972      1.05880     12.22181         0.012108      0.031767     -0.040351
     -5.85278     -1.32743      7.24049         0.003365      0.009954      0.001650
     -1.75173      5.95246      7.17249        -0.025834     -0.044391      0.073719
     -0.58628     -5.67516      8.26508         0.029105      0.080777     -0.224478
      3.69805      0.89846      6.62038         0.030615      0.019951      0.108801
      4.54370      3.39224      6.99064         0.011851      0.009719      0.002002
     -4.60364     -1.84075      8.14830        -0.004824     -0.014273      0.008283
     -1.87197     -0.25032      8.20102         0.011924      0.000074     -0.001042
     -1.86732     -0.30660     11.36335         0.001471     -0.011798      0.008725
     -0.66511      5.03224      6.38721        -0.032677      0.028436      0.040023
     -0.60414      1.96077      6.47192         0.047370     -0.015557     -0.009440
     -0.56456      1.96687      3.34155         0.057690     -0.031651     -0.010225
      0.73202     -1.93429      8.22395         0.024445      0.028486     -0.001646
      0.75675     -1.94242     11.43907         0.007095     -0.003181      0.004815
      0.88050     -4.99848      8.30459        -0.031557     -0.032108      0.015407
      2.09082      0.23573      3.40952         0.007507      0.065982      0.220539
      4.92762      1.87733      6.46565        -0.010677     -0.016606      0.016475
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04872805 eV

  ML energy  without entropy=     -320.04872805  ML energy(sigma->0) =     -320.04872805

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.37061495 E(eV): -.32004873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      250  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.66950   -15.36498   -14.03228    -0.17557    -1.46098    -0.40041
  in kB     -31.20312   -30.59673   -27.94287    -0.34961    -2.90930    -0.79736
  external pressure =      -29.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.91 kB
  Total+kin.   -31.203     -30.596     -27.943      -0.349      -2.909      -0.797
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12515      0.22766      6.49370         0.021703      0.029414     -0.201860
      0.33952     -4.02904      4.78825         0.077139      1.255940      0.105106
      1.08933     -2.64704      4.79624        -1.172629     -2.581613     -0.056798
      0.27331     -1.98780      5.14497         0.086584     -0.070790     -0.055315
      1.41280     -2.47769      3.75498        -0.077069     -0.147691      0.085995
      1.90900     -2.71650      5.52761        -0.163697     -0.137424     -0.053252
     -5.02542     -1.76288      9.71731         0.007261      0.023886      0.005400
     -4.20446     -3.37776      7.78825        -0.003278      0.008228     -0.009043
     -3.33882     -0.86261      7.87347        -0.012918      0.023528      0.011170
     -1.75657      0.13359      9.79164         0.008490      0.011457      0.000286
     -1.74352      1.34608      2.42615         0.006340      0.012570      0.003385
     -1.72032      1.12499      7.34829        -0.031868      0.036404      0.030933
     -1.04326      1.89662      4.89499        -0.006722     -0.006463     -0.001909
     -0.78981      3.52046      6.96782        -0.038291     -0.006270      0.005740
     -0.73999     -1.34011      7.78390        -0.008797     -0.023263     -0.020305
     -0.52583     -1.04416     11.90056         0.008095      0.003862      0.001761
     -4.39582      1.99459      9.65563         1.018829      0.848169      0.017484
      0.72654     -3.49352      7.68584         0.016043      0.000691     -0.075855
      0.84633      5.57013      6.65780         0.005237     -0.008222     -0.008344
      0.77306      1.10505      3.06481         0.003652      0.037918     -0.123040
      0.87971     -1.86755      9.83239        -0.009268     -0.003114     -0.001891
      0.87854      1.42968      6.70114        -0.011160      0.032629      0.105701
      1.47937     -4.91899      9.80371         0.011391      0.014439     -0.004431
      1.92739     -1.15073      7.52981        -0.009182     -0.041476     -0.053587
      1.96547     -0.45406      4.85640         0.135310      0.580752      0.079458
     -2.08972      1.05881     12.22180         0.012181      0.031833     -0.040350
     -5.85278     -1.32743      7.24049         0.003368      0.009954      0.001643
     -1.75174      5.95245      7.17250        -0.025888     -0.044535      0.074122
     -0.58627     -5.67514      8.26502         0.028978      0.080740     -0.224650
      3.69806      0.89847      6.62041         0.030617      0.019946      0.108977
      4.54370      3.39225      6.99064         0.011872      0.009719      0.002007
     -4.60364     -1.84075      8.14830        -0.004836     -0.014222      0.008344
     -1.87197     -0.25032      8.20102         0.011872      0.000228     -0.000995
     -1.86732     -0.30660     11.36335         0.001400     -0.011637      0.008655
     -0.66511      5.03225      6.38722        -0.032787      0.028532      0.040128
     -0.60413      1.96076      6.47192         0.047315     -0.015498     -0.009337
     -0.56455      1.96687      3.34155         0.057735     -0.031655     -0.010263
      0.73202     -1.93429      8.22395         0.024453      0.028469     -0.001714
      0.75675     -1.94242     11.43907         0.007101     -0.003170      0.004821
      0.88049     -4.99849      8.30460        -0.031533     -0.032051      0.015255
      2.09082      0.23574      3.40956         0.007566      0.066362      0.220024
      4.92762      1.87733      6.46565        -0.010610     -0.016576      0.016544
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05291778 eV

  ML energy  without entropy=     -320.05291778  ML energy(sigma->0) =     -320.05291778

      MLFF:  cpu time      0.0098: real time      0.0215
     LOOP+:  cpu time      0.0098: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.37187235 E(eV): -.32005292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      251  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.66683   -15.35736   -14.03235    -0.16994    -1.46155    -0.39996
  in kB     -31.19781   -30.58155   -27.94302    -0.33840    -2.91042    -0.79645
  external pressure =      -29.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.91 kB
  Total+kin.   -31.198     -30.581     -27.943      -0.338      -2.910      -0.796
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12516      0.22766      6.49367         0.021839      0.029833     -0.201388
      0.33954     -4.02860      4.78829         0.075421      1.253356      0.104809
      1.08891     -2.64796      4.79622        -1.169857     -2.576141     -0.056719
      0.27344     -1.98790      5.14489         0.086800     -0.071254     -0.055450
      1.41269     -2.47790      3.75510        -0.077229     -0.148330      0.086072
      1.90876     -2.71670      5.52753        -0.163984     -0.138014     -0.053219
     -5.02542     -1.76287      9.71731         0.007248      0.023904      0.005452
     -4.20446     -3.37776      7.78825        -0.003289      0.008227     -0.009051
     -3.33882     -0.86261      7.87347        -0.012911      0.023437      0.011125
     -1.75657      0.13360      9.79164         0.008591      0.011380      0.000288
     -1.74351      1.34609      2.42615         0.006363      0.012575      0.003394
     -1.72033      1.12500      7.34830        -0.031830      0.036443      0.030921
     -1.04326      1.89662      4.89499        -0.006665     -0.006555     -0.001921
     -0.78982      3.52046      6.96782        -0.038378     -0.006234      0.005737
     -0.73999     -1.34011      7.78389        -0.008817     -0.023278     -0.020343
     -0.52583     -1.04416     11.90056         0.008094      0.003869      0.001763
     -4.39555      1.99482      9.65563         1.018546      0.847355      0.017607
      0.72655     -3.49352      7.68582         0.016132      0.000739     -0.075944
      0.84633      5.57013      6.65780         0.005230     -0.008279     -0.008320
      0.77306      1.10506      3.06478         0.003727      0.037890     -0.123156
      0.87971     -1.86755      9.83239        -0.009286     -0.003120     -0.001910
      0.87854      1.42969      6.70117        -0.011139      0.032620      0.105855
      1.47937     -4.91899      9.80371         0.011356      0.014439     -0.004421
      1.92738     -1.15075      7.52980        -0.009231     -0.041553     -0.053899
      1.96550     -0.45391      4.85642         0.134641      0.579393      0.079558
     -2.08972      1.05882     12.22179         0.012254      0.031899     -0.040348
     -5.85278     -1.32742      7.24049         0.003371      0.009954      0.001636
     -1.75175      5.95244      7.17252        -0.025940     -0.044679      0.074525
     -0.58626     -5.67512      8.26496         0.028849      0.080700     -0.224816
      3.69807      0.89847      6.62044         0.030618      0.019941      0.109151
      4.54370      3.39225      6.99064         0.011894      0.009717      0.002013
     -4.60364     -1.84075      8.14830        -0.004848     -0.014170      0.008406
     -1.87197     -0.25032      8.20102         0.011820      0.000382     -0.000948
     -1.86732     -0.30660     11.36335         0.001329     -0.011475      0.008584
     -0.66512      5.03225      6.38722        -0.032897      0.028629      0.040233
     -0.60412      1.96076      6.47192         0.047257     -0.015437     -0.009233
     -0.56454      1.96686      3.34155         0.057779     -0.031658     -0.010300
      0.73203     -1.93428      8.22394         0.024460      0.028451     -0.001783
      0.75675     -1.94242     11.43907         0.007107     -0.003159      0.004828
      0.88049     -4.99849      8.30460        -0.031508     -0.031991      0.015101
      2.09082      0.23575      3.40959         0.007625      0.066741      0.219498
      4.92762      1.87733      6.46565        -0.010541     -0.016546      0.016613
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05709823 eV

  ML energy  without entropy=     -320.05709823  ML energy(sigma->0) =     -320.05709823

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.37312967 E(eV): -.32005710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      252  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.66403   -15.34950   -14.03240    -0.16413    -1.46211    -0.39949
  in kB     -31.19224   -30.56589   -27.94312    -0.32684    -2.91153    -0.79552
  external pressure =      -29.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.90 kB
  Total+kin.   -31.192     -30.565     -27.943      -0.327      -2.912      -0.796
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12516      0.22767      6.49364         0.021974      0.030253     -0.200907
      0.33957     -4.02815      4.78832         0.073677      1.250658      0.104507
      1.08849     -2.64887      4.79620        -1.166985     -2.570467     -0.056639
      0.27356     -1.98800      5.14481         0.087010     -0.071713     -0.055583
      1.41258     -2.47811      3.75523        -0.077384     -0.148966      0.086140
      1.90853     -2.71689      5.52746        -0.164260     -0.138603     -0.053178
     -5.02542     -1.76286      9.71731         0.007234      0.023922      0.005505
     -4.20446     -3.37775      7.78825        -0.003300      0.008225     -0.009058
     -3.33883     -0.86260      7.87347        -0.012903      0.023345      0.011080
     -1.75656      0.13360      9.79164         0.008691      0.011302      0.000290
     -1.74351      1.34609      2.42615         0.006387      0.012581      0.003403
     -1.72033      1.12501      7.34831        -0.031791      0.036481      0.030908
     -1.04326      1.89662      4.89499        -0.006608     -0.006646     -0.001932
     -0.78983      3.52046      6.96783        -0.038465     -0.006197      0.005734
     -0.74000     -1.34012      7.78389        -0.008837     -0.023292     -0.020381
     -0.52583     -1.04415     11.90056         0.008093      0.003877      0.001764
     -4.39528      1.99504      9.65564         1.018190      0.846464      0.017729
      0.72655     -3.49352      7.68580         0.016222      0.000788     -0.076029
      0.84633      5.57013      6.65780         0.005224     -0.008337     -0.008295
      0.77306      1.10507      3.06474         0.003803      0.037861     -0.123270
      0.87970     -1.86755      9.83239        -0.009304     -0.003127     -0.001929
      0.87854      1.42969      6.70120        -0.011117      0.032609      0.106008
      1.47937     -4.91898      9.80371         0.011320      0.014438     -0.004411
      1.92738     -1.15076      7.52979        -0.009280     -0.041629     -0.054211
      1.96554     -0.45375      4.85645         0.133965      0.578011      0.079656
     -2.08971      1.05883     12.22178         0.012328      0.031963     -0.040344
     -5.85278     -1.32742      7.24050         0.003373      0.009953      0.001630
     -1.75176      5.95243      7.17254        -0.025993     -0.044821      0.074929
     -0.58626     -5.67510      8.26490         0.028717      0.080657     -0.224978
      3.69808      0.89848      6.62047         0.030617      0.019935      0.109323
      4.54371      3.39225      6.99064         0.011916      0.009716      0.002019
     -4.60364     -1.84076      8.14830        -0.004860     -0.014117      0.008468
     -1.87196     -0.25032      8.20102         0.011767      0.000538     -0.000900
     -1.86732     -0.30660     11.36336         0.001257     -0.011312      0.008513
     -0.66512      5.03225      6.38723        -0.033008      0.028725      0.040338
     -0.60412      1.96076      6.47192         0.047197     -0.015376     -0.009128
     -0.56453      1.96686      3.34155         0.057822     -0.031660     -0.010338
      0.73203     -1.93428      8.22394         0.024466      0.028432     -0.001853
      0.75675     -1.94242     11.43907         0.007113     -0.003147      0.004834
      0.88048     -4.99850      8.30460        -0.031481     -0.031929      0.014943
      2.09082      0.23576      3.40962         0.007684      0.067120      0.218962
      4.92762      1.87733      6.46565        -0.010471     -0.016515      0.016683
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06126911 eV

  ML energy  without entropy=     -320.06126911  ML energy(sigma->0) =     -320.06126911

      MLFF:  cpu time      0.0113: real time      0.0120
     LOOP+:  cpu time      0.0113: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.37438693 E(eV): -.32006127E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      253  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.66110   -15.34138   -14.03242    -0.15815    -1.46266    -0.39902
  in kB     -31.18640   -30.54974   -27.94317    -0.31493    -2.91263    -0.79458
  external pressure =      -29.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.89 kB
  Total+kin.   -31.186     -30.549     -27.943      -0.315      -2.913      -0.795
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12517      0.22767      6.49361         0.022110      0.030674     -0.200416
      0.33960     -4.02771      4.78836         0.071904      1.247845      0.104200
      1.08808     -2.64979      4.79618        -1.164012     -2.564589     -0.056557
      0.27368     -1.98810      5.14473         0.087215     -0.072167     -0.055713
      1.41247     -2.47832      3.75535        -0.077533     -0.149597      0.086199
      1.90830     -2.71709      5.52738        -0.164527     -0.139190     -0.053130
     -5.02541     -1.76286      9.71732         0.007220      0.023939      0.005558
     -4.20446     -3.37775      7.78825        -0.003311      0.008224     -0.009066
     -3.33883     -0.86259      7.87348        -0.012894      0.023252      0.011035
     -1.75656      0.13360      9.79164         0.008792      0.011222      0.000293
     -1.74351      1.34609      2.42615         0.006410      0.012585      0.003412
     -1.72034      1.12502      7.34832        -0.031751      0.036517      0.030894
     -1.04326      1.89661      4.89499        -0.006550     -0.006738     -0.001943
     -0.78984      3.52045      6.96783        -0.038550     -0.006160      0.005730
     -0.74000     -1.34013      7.78388        -0.008858     -0.023304     -0.020418
     -0.52583     -1.04415     11.90056         0.008091      0.003884      0.001766
     -4.39500      1.99527      9.65564         1.017761      0.845497      0.017849
      0.72656     -3.49352      7.68577         0.016312      0.000837     -0.076112
      0.84633      5.57012      6.65779         0.005215     -0.008394     -0.008269
      0.77306      1.10508      3.06471         0.003880      0.037831     -0.123381
      0.87970     -1.86755      9.83238        -0.009322     -0.003134     -0.001949
      0.87853      1.42970      6.70123        -0.011094      0.032597      0.106159
      1.47938     -4.91898      9.80370         0.011283      0.014437     -0.004401
      1.92738     -1.15077      7.52977        -0.009328     -0.041704     -0.054523
      1.96557     -0.45360      4.85647         0.133282      0.576607      0.079751
     -2.08971      1.05883     12.22177         0.012402      0.032027     -0.040338
     -5.85278     -1.32742      7.24050         0.003376      0.009952      0.001623
     -1.75176      5.95242      7.17256        -0.026044     -0.044963      0.075335
     -0.58625     -5.67508      8.26484         0.028584      0.080611     -0.225134
      3.69809      0.89848      6.62050         0.030616      0.019928      0.109493
      4.54371      3.39225      6.99064         0.011937      0.009713      0.002025
     -4.60364     -1.84076      8.14830        -0.004872     -0.014062      0.008530
     -1.87196     -0.25032      8.20102         0.011713      0.000695     -0.000853
     -1.86732     -0.30660     11.36336         0.001185     -0.011147      0.008441
     -0.66513      5.03226      6.38723        -0.033119      0.028822      0.040444
     -0.60411      1.96076      6.47191         0.047134     -0.015314     -0.009020
     -0.56452      1.96685      3.34155         0.057862     -0.031661     -0.010376
      0.73204     -1.93427      8.22394         0.024471      0.028411     -0.001924
      0.75675     -1.94242     11.43907         0.007119     -0.003135      0.004840
      0.88048     -4.99850      8.30460        -0.031452     -0.031864      0.014783
      2.09083      0.23577      3.40966         0.007743      0.067499      0.218415
      4.92762      1.87732      6.46566        -0.010400     -0.016483      0.016752
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06543013 eV

  ML energy  without entropy=     -320.06543013  ML energy(sigma->0) =     -320.06543013

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.37564414 E(eV): -.32006543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      254  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.65805   -15.33302   -14.03243    -0.15199    -1.46320    -0.39853
  in kB     -31.18031   -30.53309   -27.94317    -0.30267    -2.91371    -0.79361
  external pressure =      -29.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.89 kB
  Total+kin.   -31.180     -30.533     -27.943      -0.302      -2.914      -0.794
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12517      0.22768      6.49357         0.022245      0.031096     -0.199916
      0.33962     -4.02726      4.78840         0.070105      1.244916      0.103889
      1.08766     -2.65070      4.79616        -1.160935     -2.558505     -0.056474
      0.27381     -1.98821      5.14465         0.087415     -0.072616     -0.055839
      1.41236     -2.47853      3.75547        -0.077677     -0.150225      0.086249
      1.90806     -2.71729      5.52730        -0.164782     -0.139776     -0.053075
     -5.02541     -1.76285      9.71732         0.007205      0.023955      0.005611
     -4.20446     -3.37775      7.78824        -0.003322      0.008222     -0.009072
     -3.33883     -0.86259      7.87348        -0.012885      0.023158      0.010990
     -1.75656      0.13361      9.79164         0.008893      0.011142      0.000295
     -1.74351      1.34610      2.42616         0.006434      0.012590      0.003421
     -1.72035      1.12503      7.34833        -0.031710      0.036553      0.030878
     -1.04327      1.89661      4.89499        -0.006491     -0.006830     -0.001955
     -0.78985      3.52045      6.96783        -0.038635     -0.006122      0.005725
     -0.74000     -1.34013      7.78387        -0.008879     -0.023315     -0.020454
     -0.52582     -1.04415     11.90056         0.008089      0.003891      0.001768
     -4.39473      1.99550      9.65565         1.017258      0.844451      0.017967
      0.72656     -3.49352      7.68575         0.016403      0.000887     -0.076191
      0.84634      5.57012      6.65779         0.005206     -0.008452     -0.008242
      0.77307      1.10509      3.06468         0.003957      0.037799     -0.123490
      0.87970     -1.86755      9.83238        -0.009339     -0.003141     -0.001968
      0.87853      1.42971      6.70125        -0.011071      0.032584      0.106308
      1.47938     -4.91898      9.80370         0.011245      0.014435     -0.004391
      1.92738     -1.15078      7.52976        -0.009377     -0.041777     -0.054836
      1.96561     -0.45345      4.85649         0.132593      0.575181      0.079843
     -2.08971      1.05884     12.22176         0.012476      0.032090     -0.040331
     -5.85278     -1.32741      7.24050         0.003378      0.009951      0.001616
     -1.75177      5.95240      7.17258        -0.026095     -0.045105      0.075741
     -0.58624     -5.67506      8.26478         0.028448      0.080562     -0.225285
      3.69809      0.89849      6.62053         0.030613      0.019921      0.109661
      4.54371      3.39226      6.99064         0.011959      0.009711      0.002030
     -4.60364     -1.84076      8.14830        -0.004883     -0.014007      0.008593
     -1.87196     -0.25032      8.20102         0.011659      0.000854     -0.000805
     -1.86732     -0.30660     11.36336         0.001113     -0.010981      0.008368
     -0.66513      5.03226      6.38724        -0.033230      0.028918      0.040550
     -0.60410      1.96075      6.47191         0.047070     -0.015250     -0.008912
     -0.56451      1.96685      3.34155         0.057902     -0.031661     -0.010414
      0.73204     -1.93427      8.22394         0.024475      0.028389     -0.001997
      0.75675     -1.94242     11.43907         0.007125     -0.003123      0.004845
      0.88047     -4.99851      8.30460        -0.031422     -0.031797      0.014619
      2.09083      0.23578      3.40969         0.007801      0.067878      0.217857
      4.92761      1.87732      6.46566        -0.010328     -0.016449      0.016821
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06958101 eV

  ML energy  without entropy=     -320.06958101  ML energy(sigma->0) =     -320.06958101

      MLFF:  cpu time      0.0097: real time      0.0187
     LOOP+:  cpu time      0.0097: real time      0.0187

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.37690131 E(eV): -.32006958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      255  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.65486   -15.32441   -14.03241    -0.14566    -1.46373    -0.39803
  in kB     -31.17397   -30.51594   -27.94313    -0.29005    -2.91477    -0.79261
  external pressure =      -29.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.88 kB
  Total+kin.   -31.174     -30.515     -27.943      -0.290      -2.915      -0.793
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12517      0.22768      6.49354         0.022379      0.031519     -0.199406
      0.33965     -4.02682      4.78843         0.068278      1.241872      0.103574
      1.08725     -2.65162      4.79614        -1.157756     -2.552217     -0.056390
      0.27393     -1.98831      5.14457         0.087608     -0.073060     -0.055963
      1.41225     -2.47875      3.75560        -0.077816     -0.150849      0.086289
      1.90783     -2.71749      5.52723        -0.165028     -0.140361     -0.053012
     -5.02541     -1.76285      9.71732         0.007190      0.023971      0.005665
     -4.20446     -3.37775      7.78824        -0.003334      0.008219     -0.009079
     -3.33884     -0.86258      7.87348        -0.012876      0.023064      0.010944
     -1.75656      0.13361      9.79164         0.008994      0.011060      0.000297
     -1.74351      1.34610      2.42616         0.006457      0.012594      0.003430
     -1.72036      1.12504      7.34833        -0.031667      0.036588      0.030862
     -1.04327      1.89661      4.89499        -0.006431     -0.006922     -0.001966
     -0.78986      3.52045      6.96783        -0.038720     -0.006084      0.005720
     -0.74000     -1.34014      7.78387        -0.008900     -0.023325     -0.020489
     -0.52582     -1.04415     11.90056         0.008086      0.003899      0.001769
     -4.39446      1.99572      9.65565         1.016679      0.843327      0.018084
      0.72657     -3.49352      7.68573         0.016494      0.000937     -0.076267
      0.84634      5.57012      6.65779         0.005195     -0.008511     -0.008213
      0.77307      1.10510      3.06465         0.004035      0.037765     -0.123597
      0.87970     -1.86755      9.83238        -0.009356     -0.003147     -0.001987
      0.87853      1.42972      6.70128        -0.011047      0.032571      0.106456
      1.47938     -4.91897      9.80370         0.011207      0.014432     -0.004380
      1.92737     -1.15079      7.52974        -0.009426     -0.041848     -0.055149
      1.96564     -0.45329      4.85651         0.131898      0.573732      0.079934
     -2.08970      1.05885     12.22175         0.012551      0.032152     -0.040323
     -5.85278     -1.32741      7.24050         0.003381      0.009949      0.001609
     -1.75178      5.95239      7.17260        -0.026146     -0.045246      0.076148
     -0.58623     -5.67504      8.26472         0.028310      0.080511     -0.225431
      3.69810      0.89849      6.62056         0.030608      0.019913      0.109828
      4.54371      3.39226      6.99064         0.011980      0.009708      0.002036
     -4.60364     -1.84076      8.14830        -0.004894     -0.013950      0.008656
     -1.87196     -0.25032      8.20102         0.011603      0.001013     -0.000756
     -1.86732     -0.30661     11.36336         0.001040     -0.010814      0.008294
     -0.66514      5.03227      6.38725        -0.033341      0.029015      0.040655
     -0.60409      1.96075      6.47191         0.047003     -0.015185     -0.008801
     -0.56450      1.96685      3.34155         0.057940     -0.031660     -0.010452
      0.73204     -1.93426      8.22394         0.024479      0.028366     -0.002070
      0.75675     -1.94242     11.43908         0.007130     -0.003110      0.004851
      0.88047     -4.99851      8.30461        -0.031390     -0.031727      0.014452
      2.09083      0.23579      3.40972         0.007860      0.068257      0.217288
      4.92761      1.87732      6.46566        -0.010255     -0.016415      0.016891
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07372144 eV

  ML energy  without entropy=     -320.07372144  ML energy(sigma->0) =     -320.07372144

      MLFF:  cpu time      0.0107: real time      0.0132
     LOOP+:  cpu time      0.0107: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.37815847 E(eV): -.32007372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      256  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.65154   -15.31555   -14.03236    -0.13914    -1.46426    -0.39752
  in kB     -31.16736   -30.49829   -27.94305    -0.27708    -2.91582    -0.79159
  external pressure =      -29.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.87 kB
  Total+kin.   -31.167     -30.498     -27.943      -0.277      -2.916      -0.792
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12518      0.22769      6.49351         0.022513      0.031942     -0.198886
      0.33967     -4.02637      4.78847         0.066425      1.238713      0.103255
      1.08683     -2.65253      4.79612        -1.154474     -2.545722     -0.056305
      0.27406     -1.98841      5.14449         0.087797     -0.073499     -0.056083
      1.41214     -2.47896      3.75572        -0.077949     -0.151469      0.086319
      1.90759     -2.71769      5.52715        -0.165262     -0.140945     -0.052942
     -5.02541     -1.76284      9.71732         0.007174      0.023986      0.005719
     -4.20446     -3.37775      7.78824        -0.003345      0.008216     -0.009085
     -3.33884     -0.86257      7.87349        -0.012867      0.022969      0.010898
     -1.75655      0.13361      9.79164         0.009094      0.010978      0.000299
     -1.74350      1.34610      2.42616         0.006481      0.012598      0.003439
     -1.72037      1.12505      7.34834        -0.031623      0.036621      0.030844
     -1.04327      1.89661      4.89499        -0.006370     -0.007015     -0.001978
     -0.78987      3.52045      6.96783        -0.038803     -0.006045      0.005715
     -0.74001     -1.34014      7.78386        -0.008921     -0.023334     -0.020523
     -0.52582     -1.04415     11.90056         0.008083      0.003906      0.001771
     -4.39419      1.99595      9.65565         1.016025      0.842123      0.018199
      0.72657     -3.49352      7.68571         0.016585      0.000988     -0.076339
      0.84634      5.57012      6.65779         0.005182     -0.008571     -0.008182
      0.77307      1.10511      3.06461         0.004113      0.037731     -0.123701
      0.87969     -1.86755      9.83238        -0.009373     -0.003153     -0.002007
      0.87852      1.42973      6.70131        -0.011022      0.032556      0.106601
      1.47939     -4.91897      9.80370         0.011167      0.014429     -0.004370
      1.92737     -1.15080      7.52973        -0.009474     -0.041919     -0.055463
      1.96568     -0.45314      4.85653         0.131196      0.572261      0.080022
     -2.08970      1.05886     12.22174         0.012626      0.032213     -0.040313
     -5.85278     -1.32741      7.24050         0.003383      0.009947      0.001602
     -1.75178      5.95238      7.17263        -0.026196     -0.045386      0.076556
     -0.58622     -5.67501      8.26466         0.028170      0.080456     -0.225573
      3.69811      0.89850      6.62059         0.030603      0.019904      0.109993
      4.54372      3.39226      6.99064         0.012001      0.009704      0.002042
     -4.60364     -1.84076      8.14830        -0.004905     -0.013892      0.008719
     -1.87196     -0.25032      8.20102         0.011548      0.001174     -0.000708
     -1.86732     -0.30661     11.36336         0.000966     -0.010645      0.008220
     -0.66514      5.03227      6.38725        -0.033453      0.029111      0.040762
     -0.60409      1.96075      6.47191         0.046933     -0.015120     -0.008689
     -0.56450      1.96684      3.34154         0.057977     -0.031657     -0.010490
      0.73205     -1.93426      8.22394         0.024481      0.028341     -0.002145
      0.75675     -1.94242     11.43908         0.007136     -0.003097      0.004856
      0.88046     -4.99852      8.30461        -0.031356     -0.031654      0.014282
      2.09083      0.23580      3.40976         0.007918      0.068635      0.216709
      4.92761      1.87732      6.46566        -0.010181     -0.016380      0.016961
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07785114 eV

  ML energy  without entropy=     -320.07785114  ML energy(sigma->0) =     -320.07785114

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.37941563 E(eV): -.32007785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      257  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.64809   -15.30643   -14.03230    -0.13245    -1.46478    -0.39700
  in kB     -31.16048   -30.48013   -27.94292    -0.26375    -2.91685    -0.79055
  external pressure =      -29.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.86 kB
  Total+kin.   -31.160     -30.480     -27.943      -0.264      -2.917      -0.791
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12518      0.22769      6.49348         0.022647      0.032366     -0.198357
      0.33970     -4.02593      4.78851         0.064544      1.235435      0.102931
      1.08642     -2.65345      4.79610        -1.151087     -2.539019     -0.056220
      0.27418     -1.98852      5.14441         0.087979     -0.073932     -0.056200
      1.41202     -2.47918      3.75584        -0.078076     -0.152085      0.086339
      1.90735     -2.71789      5.52708        -0.165486     -0.141527     -0.052864
     -5.02541     -1.76283      9.71732         0.007158      0.024001      0.005773
     -4.20446     -3.37774      7.78824        -0.003356      0.008214     -0.009091
     -3.33884     -0.86257      7.87349        -0.012857      0.022874      0.010852
     -1.75655      0.13361      9.79164         0.009195      0.010894      0.000301
     -1.74350      1.34611      2.42616         0.006504      0.012601      0.003448
     -1.72038      1.12506      7.34835        -0.031578      0.036653      0.030824
     -1.04327      1.89661      4.89499        -0.006309     -0.007108     -0.001989
     -0.78988      3.52045      6.96783        -0.038886     -0.006005      0.005709
     -0.74001     -1.34015      7.78386        -0.008942     -0.023342     -0.020556
     -0.52582     -1.04415     11.90056         0.008080      0.003914      0.001772
     -4.39391      1.99618      9.65566         1.015294      0.840838      0.018312
      0.72658     -3.49352      7.68569         0.016677      0.001039     -0.076409
      0.84634      5.57011      6.65779         0.005168     -0.008631     -0.008151
      0.77307      1.10512      3.06458         0.004192      0.037695     -0.123802
      0.87969     -1.86755      9.83238        -0.009390     -0.003160     -0.002026
      0.87852      1.42974      6.70134        -0.010996      0.032539      0.106745
      1.47939     -4.91896      9.80370         0.011126      0.014425     -0.004359
      1.92737     -1.15081      7.52971        -0.009523     -0.041987     -0.055778
      1.96572     -0.45298      4.85655         0.130488      0.570768      0.080108
     -2.08970      1.05887     12.22173         0.012701      0.032273     -0.040301
     -5.85277     -1.32741      7.24050         0.003385      0.009945      0.001595
     -1.75179      5.95237      7.17265        -0.026246     -0.045526      0.076965
     -0.58622     -5.67499      8.26460         0.028027      0.080399     -0.225709
      3.69812      0.89850      6.62062         0.030596      0.019894      0.110156
      4.54372      3.39226      6.99064         0.012022      0.009701      0.002048
     -4.60364     -1.84077      8.14831        -0.004916     -0.013833      0.008783
     -1.87195     -0.25032      8.20102         0.011491      0.001336     -0.000660
     -1.86732     -0.30661     11.36336         0.000892     -0.010474      0.008145
     -0.66515      5.03228      6.38726        -0.033565      0.029208      0.040868
     -0.60408      1.96075      6.47191         0.046862     -0.015053     -0.008576
     -0.56449      1.96684      3.34154         0.058012     -0.031653     -0.010528
      0.73205     -1.93425      8.22394         0.024483      0.028315     -0.002221
      0.75675     -1.94242     11.43908         0.007141     -0.003084      0.004861
      0.88046     -4.99852      8.30461        -0.031321     -0.031578      0.014109
      2.09083      0.23581      3.40979         0.007976      0.069013      0.216119
      4.92761      1.87731      6.46567        -0.010106     -0.016343      0.017030
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08196982 eV

  ML energy  without entropy=     -320.08196982  ML energy(sigma->0) =     -320.08196982

      MLFF:  cpu time      0.0097: real time      0.0177
     LOOP+:  cpu time      0.0097: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.38067280 E(eV): -.32008197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      258  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.64450   -15.29705   -14.03221    -0.12557    -1.46529    -0.39646
  in kB     -31.15334   -30.46146   -27.94274    -0.25005    -2.91787    -0.78949
  external pressure =      -29.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.85 kB
  Total+kin.   -31.153     -30.461     -27.943      -0.250      -2.918      -0.789
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12518      0.22770      6.49345         0.022780      0.032791     -0.197818
      0.33972     -4.02548      4.78855         0.062636      1.232041      0.102604
      1.08601     -2.65436      4.79608        -1.147597     -2.532108     -0.056133
      0.27431     -1.98863      5.14433         0.088156     -0.074359     -0.056314
      1.41191     -2.47940      3.75597        -0.078198     -0.152696      0.086350
      1.90711     -2.71809      5.52700        -0.165699     -0.142107     -0.052778
     -5.02540     -1.76283      9.71732         0.007142      0.024015      0.005828
     -4.20446     -3.37774      7.78823        -0.003368      0.008210     -0.009096
     -3.33885     -0.86256      7.87349        -0.012847      0.022777      0.010806
     -1.75655      0.13362      9.79164         0.009296      0.010809      0.000303
     -1.74350      1.34611      2.42616         0.006528      0.012605      0.003456
     -1.72039      1.12507      7.34836        -0.031531      0.036684      0.030804
     -1.04327      1.89661      4.89499        -0.006247     -0.007201     -0.002001
     -0.78989      3.52045      6.96784        -0.038969     -0.005965      0.005702
     -0.74001     -1.34016      7.78385        -0.008963     -0.023348     -0.020588
     -0.52581     -1.04415     11.90056         0.008076      0.003921      0.001773
     -4.39364      1.99640      9.65566         1.014485      0.839472      0.018424
      0.72658     -3.49352      7.68567         0.016769      0.001091     -0.076474
      0.84634      5.57011      6.65778         0.005153     -0.008691     -0.008117
      0.77307      1.10513      3.06455         0.004272      0.037658     -0.123901
      0.87969     -1.86755      9.83238        -0.009406     -0.003166     -0.002046
      0.87852      1.42975      6.70137        -0.010969      0.032522      0.106888
      1.47939     -4.91896      9.80370         0.011084      0.014420     -0.004348
      1.92737     -1.15082      7.52970        -0.009571     -0.042055     -0.056092
      1.96575     -0.45283      4.85657         0.129774      0.569253      0.080191
     -2.08969      1.05888     12.22172         0.012777      0.032332     -0.040288
     -5.85277     -1.32740      7.24050         0.003388      0.009943      0.001588
     -1.75180      5.95235      7.17267        -0.026294     -0.045665      0.077376
     -0.58621     -5.67497      8.26454         0.027883      0.080339     -0.225840
      3.69813      0.89851      6.62065         0.030588      0.019883      0.110317
      4.54372      3.39227      6.99064         0.012043      0.009697      0.002053
     -4.60364     -1.84077      8.14831        -0.004927     -0.013773      0.008847
     -1.87195     -0.25032      8.20102         0.011434      0.001499     -0.000611
     -1.86732     -0.30661     11.36336         0.000818     -0.010303      0.008070
     -0.66515      5.03228      6.38727        -0.033677      0.029304      0.040975
     -0.60407      1.96074      6.47191         0.046787     -0.014985     -0.008461
     -0.56448      1.96683      3.34154         0.058045     -0.031648     -0.010566
      0.73205     -1.93425      8.22394         0.024484      0.028288     -0.002297
      0.75675     -1.94242     11.43908         0.007146     -0.003070      0.004866
      0.88045     -4.99853      8.30461        -0.031284     -0.031500      0.013933
      2.09083      0.23582      3.40982         0.008034      0.069391      0.215518
      4.92761      1.87731      6.46567        -0.010029     -0.016306      0.017100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08607717 eV

  ML energy  without entropy=     -320.08607717  ML energy(sigma->0) =     -320.08607717

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.38193001 E(eV): -.32008608E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      259  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.64078   -15.28742   -14.03209    -0.11851    -1.46579    -0.39592
  in kB     -31.14594   -30.44228   -27.94251    -0.23599    -2.91887    -0.78840
  external pressure =      -29.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.84 kB
  Total+kin.   -31.146     -30.442     -27.943      -0.236      -2.919      -0.788
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12519      0.22770      6.49342         0.022913      0.033216     -0.197269
      0.33974     -4.02504      4.78858         0.060703      1.228530      0.102272
      1.08559     -2.65527      4.79606        -1.144002     -2.524988     -0.056045
      0.27444     -1.98873      5.14425         0.088328     -0.074780     -0.056424
      1.41180     -2.47962      3.75609        -0.078314     -0.153303      0.086350
      1.90688     -2.71830      5.52692        -0.165900     -0.142686     -0.052685
     -5.02540     -1.76282      9.71733         0.007125      0.024029      0.005883
     -4.20446     -3.37774      7.78823        -0.003379      0.008207     -0.009101
     -3.33885     -0.86256      7.87350        -0.012837      0.022681      0.010760
     -1.75655      0.13362      9.79164         0.009396      0.010723      0.000305
     -1.74350      1.34611      2.42616         0.006551      0.012607      0.003465
     -1.72039      1.12508      7.34837        -0.031483      0.036714      0.030782
     -1.04327      1.89660      4.89499        -0.006183     -0.007295     -0.002012
     -0.78990      3.52045      6.96784        -0.039050     -0.005924      0.005695
     -0.74001     -1.34016      7.78385        -0.008985     -0.023353     -0.020619
     -0.52581     -1.04415     11.90057         0.008071      0.003929      0.001774
     -4.39336      1.99663      9.65567         1.013599      0.838024      0.018533
      0.72658     -3.49352      7.68565         0.016862      0.001144     -0.076537
      0.84634      5.57011      6.65778         0.005136     -0.008753     -0.008083
      0.77307      1.10514      3.06451         0.004353      0.037619     -0.123997
      0.87968     -1.86755      9.83238        -0.009423     -0.003172     -0.002066
      0.87851      1.42976      6.70140        -0.010942      0.032504      0.107028
      1.47940     -4.91896      9.80370         0.011042      0.014415     -0.004338
      1.92736     -1.15084      7.52968        -0.009619     -0.042121     -0.056408
      1.96579     -0.45267      4.85660         0.129053      0.567716      0.080272
     -2.08969      1.05889     12.22170         0.012852      0.032391     -0.040273
     -5.85277     -1.32740      7.24050         0.003390      0.009940      0.001581
     -1.75180      5.95234      7.17269        -0.026343     -0.045803      0.077787
     -0.58620     -5.67495      8.26448         0.027736      0.080276     -0.225966
      3.69814      0.89851      6.62068         0.030578      0.019872      0.110476
      4.54373      3.39227      6.99064         0.012063      0.009692      0.002059
     -4.60364     -1.84077      8.14831        -0.004937     -0.013711      0.008911
     -1.87195     -0.25032      8.20102         0.011376      0.001664     -0.000562
     -1.86732     -0.30661     11.36337         0.000743     -0.010130      0.007994
     -0.66516      5.03229      6.38727        -0.033790      0.029400      0.041082
     -0.60407      1.96074      6.47191         0.046711     -0.014915     -0.008344
     -0.56447      1.96683      3.34154         0.058077     -0.031642     -0.010604
      0.73206     -1.93425      8.22394         0.024484      0.028259     -0.002376
      0.75676     -1.94242     11.43908         0.007150     -0.003056      0.004871
      0.88045     -4.99853      8.30462        -0.031245     -0.031419      0.013754
      2.09083      0.23583      3.40986         0.008091      0.069768      0.214906
      4.92761      1.87731      6.46567        -0.009952     -0.016268      0.017170
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09017290 eV

  ML energy  without entropy=     -320.09017290  ML energy(sigma->0) =     -320.09017290

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.38318726 E(eV): -.32009017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      260  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.63693   -15.27753   -14.03196    -0.11126    -1.46628    -0.39536
  in kB     -31.13826   -30.42258   -27.94224    -0.22156    -2.91985    -0.78728
  external pressure =      -29.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.83 kB
  Total+kin.   -31.138     -30.422     -27.942      -0.221      -2.920      -0.787
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12519      0.22771      6.49338         0.023045      0.033642     -0.196710
      0.33977     -4.02460      4.78862         0.058742      1.224901      0.101937
      1.08518     -2.65618      4.79604        -1.140301     -2.517659     -0.055956
      0.27457     -1.98884      5.14417         0.088494     -0.075196     -0.056531
      1.41169     -2.47984      3.75622        -0.078424     -0.153906      0.086340
      1.90664     -2.71850      5.52685        -0.166090     -0.143263     -0.052584
     -5.02540     -1.76281      9.71733         0.007108      0.024042      0.005938
     -4.20446     -3.37774      7.78823        -0.003391      0.008203     -0.009106
     -3.33885     -0.86255      7.87350        -0.012826      0.022583      0.010713
     -1.75654      0.13362      9.79164         0.009497      0.010636      0.000307
     -1.74350      1.34612      2.42616         0.006575      0.012610      0.003474
     -1.72040      1.12509      7.34838        -0.031433      0.036743      0.030759
     -1.04328      1.89660      4.89499        -0.006119     -0.007388     -0.002024
     -0.78991      3.52044      6.96784        -0.039131     -0.005883      0.005687
     -0.74002     -1.34017      7.78384        -0.009007     -0.023357     -0.020649
     -0.52581     -1.04415     11.90057         0.008067      0.003936      0.001775
     -4.39309      1.99686      9.65567         1.012633      0.836493      0.018641
      0.72659     -3.49352      7.68563         0.016954      0.001196     -0.076595
      0.84634      5.57011      6.65778         0.005118     -0.008814     -0.008047
      0.77307      1.10515      3.06448         0.004434      0.037579     -0.124091
      0.87968     -1.86755      9.83238        -0.009438     -0.003178     -0.002086
      0.87851      1.42976      6.70143        -0.010914      0.032485      0.107167
      1.47940     -4.91895      9.80370         0.010998      0.014409     -0.004327
      1.92736     -1.15085      7.52967        -0.009668     -0.042185     -0.056723
      1.96582     -0.45252      4.85662         0.128327      0.566157      0.080351
     -2.08969      1.05890     12.22169         0.012928      0.032448     -0.040257
     -5.85277     -1.32740      7.24050         0.003392      0.009938      0.001573
     -1.75181      5.95233      7.17271        -0.026391     -0.045941      0.078199
     -0.58619     -5.67493      8.26442         0.027587      0.080210     -0.226087
      3.69814      0.89852      6.62071         0.030567      0.019860      0.110634
      4.54373      3.39227      6.99064         0.012084      0.009688      0.002065
     -4.60364     -1.84077      8.14831        -0.004947     -0.013649      0.008976
     -1.87195     -0.25032      8.20102         0.011317      0.001829     -0.000514
     -1.86731     -0.30661     11.36337         0.000667     -0.009956      0.007917
     -0.66516      5.03229      6.38728        -0.033902      0.029496      0.041189
     -0.60406      1.96074      6.47190         0.046632     -0.014845     -0.008226
     -0.56446      1.96682      3.34154         0.058108     -0.031635     -0.010643
      0.73206     -1.93424      8.22394         0.024483      0.028229     -0.002455
      0.75676     -1.94242     11.43908         0.007155     -0.003042      0.004875
      0.88044     -4.99854      8.30462        -0.031205     -0.031335      0.013572
      2.09083      0.23584      3.40989         0.008149      0.070145      0.214283
      4.92761      1.87731      6.46567        -0.009873     -0.016228      0.017240
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09425672 eV

  ML energy  without entropy=     -320.09425672  ML energy(sigma->0) =     -320.09425672

      MLFF:  cpu time      0.0097: real time      0.0225
     LOOP+:  cpu time      0.0097: real time      0.0225

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.38444458 E(eV): -.32009426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      261  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.63285   -15.26736   -14.03174    -0.10380    -1.46679    -0.39486
  in kB     -31.13013   -30.40233   -27.94180    -0.20669    -2.92087    -0.78629
  external pressure =      -29.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.82 kB
  Total+kin.   -31.130     -30.402     -27.942      -0.207      -2.921      -0.786
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12519      0.22771      6.49335         0.023177      0.034069     -0.196141
      0.33979     -4.02415      4.78866         0.056755      1.221153      0.101597
      1.08477     -2.65709      4.79602        -1.136519     -2.510126     -0.055847
      0.27469     -1.98895      5.14409         0.088653     -0.075605     -0.056635
      1.41157     -2.48006      3.75634        -0.078528     -0.154503      0.086320
      1.90640     -2.71871      5.52677        -0.166269     -0.143838     -0.052475
     -5.02540     -1.76281      9.71733         0.007091      0.024054      0.005994
     -4.20446     -3.37773      7.78823        -0.003403      0.008199     -0.009110
     -3.33886     -0.86254      7.87350        -0.012815      0.022485      0.010666
     -1.75654      0.13363      9.79164         0.009598      0.010548      0.000309
     -1.74350      1.34612      2.42616         0.006598      0.012612      0.003482
     -1.72041      1.12510      7.34838        -0.031382      0.036770      0.030735
     -1.04328      1.89660      4.89499        -0.006054     -0.007482     -0.002036
     -0.78992      3.52044      6.96784        -0.039212     -0.005841      0.005678
     -0.74002     -1.34018      7.78384        -0.009029     -0.023360     -0.020679
     -0.52581     -1.04414     11.90057         0.008062      0.003944      0.001776
     -4.39282      1.99708      9.65568         1.011588      0.834877      0.018746
      0.72659     -3.49352      7.68561         0.017048      0.001250     -0.076651
      0.84635      5.57010      6.65778         0.005122     -0.008868     -0.008029
      0.77307      1.10516      3.06445         0.004516      0.037537     -0.124182
      0.87968     -1.86755      9.83238        -0.009454     -0.003184     -0.002106
      0.87851      1.42977      6.70145        -0.010884      0.032464      0.107304
      1.47940     -4.91895      9.80369         0.010953      0.014403     -0.004316
      1.92736     -1.15086      7.52965        -0.009716     -0.042248     -0.057040
      1.96586     -0.45237      4.85664         0.127594      0.564577      0.080427
     -2.08968      1.05890     12.22168         0.013005      0.032505     -0.040239
     -5.85277     -1.32740      7.24050         0.003394      0.009935      0.001566
     -1.75182      5.95232      7.17273        -0.026438     -0.046078      0.078612
     -0.58619     -5.67491      8.26436         0.027435      0.080141     -0.226203
      3.69815      0.89853      6.62074         0.030555      0.019847      0.110789
      4.54373      3.39228      6.99065         0.012104      0.009683      0.002070
     -4.60365     -1.84077      8.14831        -0.004957     -0.013585      0.009041
     -1.87195     -0.25032      8.20102         0.011258      0.001996     -0.000465
     -1.86731     -0.30662     11.36337         0.000592     -0.009780      0.007840
     -0.66517      5.03229      6.38728        -0.034016      0.029592      0.041297
     -0.60405      1.96074      6.47190         0.046551     -0.014774     -0.008106
     -0.56445      1.96682      3.34154         0.058137     -0.031626     -0.010681
      0.73207     -1.93424      8.22394         0.024481      0.028198     -0.002535
      0.75676     -1.94242     11.43908         0.007159     -0.003027      0.004880
      0.88044     -4.99854      8.30462        -0.031163     -0.031248      0.013387
      2.09084      0.23585      3.40992         0.008206      0.070522      0.213649
      4.92760      1.87730      6.46568        -0.009794     -0.016188      0.017310
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09832832 eV

  ML energy  without entropy=     -320.09832832  ML energy(sigma->0) =     -320.09832832

      MLFF:  cpu time      0.0110: real time      0.0124
     LOOP+:  cpu time      0.0110: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.38570199 E(eV): -.32009833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      262  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.62871   -15.25697   -14.03155    -0.09618    -1.46728    -0.39428
  in kB     -31.12190   -30.38164   -27.94142    -0.19153    -2.92183    -0.78514
  external pressure =      -29.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.81 kB
  Total+kin.   -31.122     -30.381     -27.941      -0.191      -2.922      -0.785
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12520      0.22772      6.49332         0.023309      0.034496     -0.195562
      0.33981     -4.02371      4.78869         0.054741      1.217287      0.101253
      1.08435     -2.65800      4.79600        -1.132608     -2.502375     -0.055756
      0.27482     -1.98906      5.14400         0.088807     -0.076008     -0.056735
      1.41146     -2.48029      3.75647        -0.078626     -0.155100      0.086289
      1.90616     -2.71892      5.52670        -0.166436     -0.144411     -0.052358
     -5.02540     -1.76280      9.71733         0.007072      0.024066      0.006050
     -4.20447     -3.37773      7.78822        -0.003414      0.008199     -0.009114
     -3.33886     -0.86254      7.87350        -0.012803      0.022387      0.010620
     -1.75654      0.13363      9.79164         0.009698      0.010459      0.000311
     -1.74349      1.34612      2.42616         0.006622      0.012614      0.003491
     -1.72042      1.12511      7.34839        -0.031330      0.036797      0.030710
     -1.04328      1.89660      4.89498        -0.005988     -0.007577     -0.002047
     -0.78993      3.52044      6.96784        -0.039291     -0.005798      0.005669
     -0.74002     -1.34018      7.78383        -0.009051     -0.023362     -0.020707
     -0.52581     -1.04414     11.90057         0.008056      0.003951      0.001777
     -4.39254      1.99731      9.65568         1.010462      0.833177      0.018850
      0.72660     -3.49352      7.68559         0.017141      0.001304     -0.076703
      0.84635      5.57010      6.65778         0.005103     -0.008930     -0.007991
      0.77307      1.10517      3.06441         0.004598      0.037494     -0.124270
      0.87968     -1.86756      9.83238        -0.009469     -0.003190     -0.002126
      0.87851      1.42978      6.70148        -0.010854      0.032443      0.107439
      1.47940     -4.91895      9.80369         0.010907      0.014396     -0.004305
      1.92736     -1.15087      7.52964        -0.009763     -0.042309     -0.057356
      1.96589     -0.45221      4.85666         0.126855      0.562975      0.080501
     -2.08968      1.05891     12.22167         0.013081      0.032560     -0.040220
     -5.85277     -1.32739      7.24050         0.003396      0.009931      0.001559
     -1.75183      5.95230      7.17275        -0.026484     -0.046215      0.079026
     -0.58618     -5.67488      8.26430         0.027282      0.080069     -0.226314
      3.69816      0.89853      6.62077         0.030542      0.019834      0.110943
      4.54374      3.39228      6.99065         0.012124      0.009678      0.002076
     -4.60365     -1.84078      8.14831        -0.004967     -0.013520      0.009106
     -1.87195     -0.25032      8.20102         0.011198      0.002164     -0.000416
     -1.86731     -0.30662     11.36337         0.000515     -0.009604      0.007762
     -0.66517      5.03230      6.38729        -0.034129      0.029688      0.041405
     -0.60404      1.96073      6.47190         0.046467     -0.014701     -0.007984
     -0.56444      1.96681      3.34153         0.058164     -0.031617     -0.010719
      0.73207     -1.93423      8.22394         0.024478      0.028166     -0.002617
      0.75676     -1.94242     11.43908         0.007163     -0.003012      0.004884
      0.88043     -4.99855      8.30462        -0.031119     -0.031158      0.013198
      2.09084      0.23586      3.40996         0.008263      0.070898      0.213004
      4.92760      1.87730      6.46568        -0.009713     -0.016146      0.017380
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10238743 eV

  ML energy  without entropy=     -320.10238743  ML energy(sigma->0) =     -320.10238743

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.38695949 E(eV): -.32010239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      263  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.62444   -15.24628   -14.03133    -0.08837    -1.46775    -0.39369
  in kB     -31.11338   -30.36036   -27.94100    -0.17598    -2.92277    -0.78396
  external pressure =      -29.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.80 kB
  Total+kin.   -31.113     -30.360     -27.941      -0.176      -2.923      -0.784
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12520      0.22772      6.49329         0.023440      0.034924     -0.194973
      0.33983     -4.02327      4.78873         0.052702      1.213303      0.100906
      1.08394     -2.65891      4.79598        -1.128593     -2.494412     -0.055663
      0.27495     -1.98917      5.14392         0.088956     -0.076404     -0.056832
      1.41135     -2.48051      3.75659        -0.078718     -0.155688      0.086248
      1.90591     -2.71913      5.52662        -0.166592     -0.144983     -0.052233
     -5.02540     -1.76279      9.71733         0.007054      0.024078      0.006107
     -4.20447     -3.37773      7.78822        -0.003426      0.008194     -0.009117
     -3.33886     -0.86253      7.87351        -0.012791      0.022288      0.010572
     -1.75654      0.13363      9.79164         0.009798      0.010369      0.000313
     -1.74349      1.34613      2.42616         0.006645      0.012615      0.003500
     -1.72043      1.12512      7.34840        -0.031277      0.036822      0.030683
     -1.04328      1.89660      4.89498        -0.005922     -0.007672     -0.002059
     -0.78994      3.52044      6.96784        -0.039370     -0.005755      0.005660
     -0.74002     -1.34019      7.78382        -0.009073     -0.023362     -0.020734
     -0.52580     -1.04414     11.90057         0.008050      0.003959      0.001778
     -4.39227      1.99754      9.65569         1.009255      0.831390      0.018952
      0.72660     -3.49352      7.68557         0.017236      0.001358     -0.076751
      0.84635      5.57010      6.65777         0.005083     -0.008993     -0.007953
      0.77308      1.10518      3.06438         0.004682      0.037450     -0.124356
      0.87967     -1.86756      9.83238        -0.009484     -0.003196     -0.002146
      0.87850      1.42979      6.70151        -0.010824      0.032420      0.107572
      1.47941     -4.91894      9.80369         0.010860      0.014388     -0.004294
      1.92735     -1.15088      7.52962        -0.009811     -0.042369     -0.057673
      1.96593     -0.45206      4.85668         0.126110      0.561351      0.080572
     -2.08968      1.05892     12.22166         0.013158      0.032615     -0.040199
     -5.85277     -1.32739      7.24050         0.003398      0.009928      0.001551
     -1.75183      5.95229      7.17277        -0.026530     -0.046351      0.079441
     -0.58617     -5.67486      8.26424         0.027126      0.079995     -0.226420
      3.69817      0.89854      6.62080         0.030527      0.019819      0.111095
      4.54374      3.39228      6.99065         0.012144      0.009672      0.002082
     -4.60365     -1.84078      8.14831        -0.004977     -0.013454      0.009172
     -1.87194     -0.25032      8.20102         0.011138      0.002333     -0.000367
     -1.86731     -0.30662     11.36337         0.000439     -0.009425      0.007683
     -0.66518      5.03230      6.38730        -0.034243      0.029783      0.041513
     -0.60404      1.96073      6.47190         0.046381     -0.014627     -0.007861
     -0.56443      1.96681      3.34153         0.058191     -0.031606     -0.010758
      0.73207     -1.93423      8.22394         0.024474      0.028132     -0.002699
      0.75676     -1.94242     11.43908         0.007167     -0.002996      0.004888
      0.88043     -4.99855      8.30462        -0.031073     -0.031065      0.013006
      2.09084      0.23587      3.40999         0.008319      0.071274      0.212348
      4.92760      1.87730      6.46568        -0.009631     -0.016104      0.017450
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10643372 eV

  ML energy  without entropy=     -320.10643372  ML energy(sigma->0) =     -320.10643372

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.38821711 E(eV): -.32010643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      264  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.62001   -15.23533   -14.03109    -0.08037    -1.46821    -0.39309
  in kB     -31.10458   -30.33854   -27.94051    -0.16004    -2.92369    -0.78278
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.79 kB
  Total+kin.   -31.104     -30.338     -27.941      -0.160      -2.924      -0.783
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12521      0.22773      6.49326         0.023570      0.035353     -0.194374
      0.33985     -4.02283      4.78877         0.050636      1.209199      0.100554
      1.08353     -2.65982      4.79596        -1.124472     -2.486236     -0.055568
      0.27508     -1.98928      5.14384         0.089098     -0.076794     -0.056926
      1.41123     -2.48074      3.75672        -0.078803     -0.156271      0.086196
      1.90567     -2.71934      5.52654        -0.166735     -0.145552     -0.052100
     -5.02539     -1.76279      9.71733         0.007035      0.024089      0.006164
     -4.20447     -3.37773      7.78822        -0.003438      0.008190     -0.009120
     -3.33887     -0.86253      7.87351        -0.012779      0.022188      0.010525
     -1.75653      0.13363      9.79164         0.009899      0.010278      0.000315
     -1.74349      1.34613      2.42616         0.006669      0.012617      0.003508
     -1.72044      1.12513      7.34841        -0.031222      0.036846      0.030655
     -1.04328      1.89659      4.89498        -0.005854     -0.007767     -0.002071
     -0.78995      3.52044      6.96784        -0.039449     -0.005711      0.005649
     -0.74003     -1.34020      7.78382        -0.009095     -0.023361     -0.020760
     -0.52580     -1.04414     11.90057         0.008044      0.003967      0.001778
     -4.39199      1.99776      9.65570         1.007966      0.829517      0.019052
      0.72661     -3.49352      7.68555         0.017330      0.001413     -0.076796
      0.84635      5.57010      6.65777         0.005063     -0.009055     -0.007914
      0.77308      1.10519      3.06434         0.004766      0.037405     -0.124440
      0.87967     -1.86756      9.83238        -0.009499     -0.003202     -0.002167
      0.87850      1.42980      6.70154        -0.010792      0.032396      0.107704
      1.47941     -4.91894      9.80369         0.010812      0.014380     -0.004283
      1.92735     -1.15089      7.52961        -0.009859     -0.042428     -0.057991
      1.96596     -0.45191      4.85671         0.125359      0.559706      0.080641
     -2.08967      1.05893     12.22165         0.013235      0.032669     -0.040177
     -5.85277     -1.32739      7.24050         0.003400      0.009924      0.001543
     -1.75184      5.95228      7.17279        -0.026576     -0.046486      0.079856
     -0.58616     -5.67484      8.26417         0.026968      0.079917     -0.226521
      3.69818      0.89854      6.62083         0.030511      0.019804      0.111245
      4.54374      3.39228      6.99065         0.012164      0.009666      0.002087
     -4.60365     -1.84078      8.14832        -0.004986     -0.013387      0.009238
     -1.87194     -0.25032      8.20102         0.011077      0.002504     -0.000317
     -1.86731     -0.30662     11.36337         0.000362     -0.009246      0.007604
     -0.66518      5.03231      6.38730        -0.034356      0.029879      0.041621
     -0.60403      1.96073      6.47190         0.046293     -0.014552     -0.007736
     -0.56442      1.96680      3.34153         0.058215     -0.031593     -0.010797
      0.73208     -1.93422      8.22394         0.024470      0.028097     -0.002783
      0.75676     -1.94242     11.43908         0.007171     -0.002980      0.004891
      0.88042     -4.99856      8.30463        -0.031025     -0.030970      0.012811
      2.09084      0.23588      3.41002         0.008376      0.071649      0.211680
      4.92760      1.87730      6.46569        -0.009548     -0.016060      0.017521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11046690 eV

  ML energy  without entropy=     -320.11046690  ML energy(sigma->0) =     -320.11046690

      MLFF:  cpu time      0.0098: real time      0.0202
     LOOP+:  cpu time      0.0098: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.38947487 E(eV): -.32011047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      265  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.61544   -15.22410   -14.03082    -0.07217    -1.46867    -0.39249
  in kB     -31.09548   -30.31618   -27.93997    -0.14372    -2.92460    -0.78157
  external pressure =      -29.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.78 kB
  Total+kin.   -31.095     -30.316     -27.940      -0.144      -2.925      -0.782
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12521      0.22773      6.49323         0.023700      0.035782     -0.193765
      0.33987     -4.02238      4.78880         0.048545      1.204975      0.100199
      1.08312     -2.66073      4.79594        -1.120245     -2.477847     -0.055470
      0.27521     -1.98939      5.14376         0.089234     -0.077176     -0.057016
      1.41112     -2.48096      3.75684        -0.078882     -0.156849      0.086133
      1.90543     -2.71955      5.52647        -0.166866     -0.146119     -0.051959
     -5.02539     -1.76278      9.71734         0.007016      0.024099      0.006221
     -4.20447     -3.37773      7.78822        -0.003450      0.008184     -0.009123
     -3.33887     -0.86252      7.87351        -0.012767      0.022088      0.010478
     -1.75653      0.13364      9.79164         0.009999      0.010185      0.000317
     -1.74349      1.34614      2.42617         0.006693      0.012617      0.003516
     -1.72045      1.12514      7.34842        -0.031166      0.036868      0.030626
     -1.04328      1.89659      4.89498        -0.005785     -0.007862     -0.002083
     -0.78996      3.52044      6.96785        -0.039526     -0.005667      0.005638
     -0.74003     -1.34020      7.78381        -0.009118     -0.023359     -0.020785
     -0.52580     -1.04414     11.90057         0.008037      0.003974      0.001779
     -4.39171      1.99799      9.65570         1.006594      0.827556      0.019149
      0.72661     -3.49351      7.68553         0.017425      0.001468     -0.076837
      0.84635      5.57010      6.65777         0.005043     -0.009117     -0.007875
      0.77308      1.10520      3.06431         0.004851      0.037358     -0.124521
      0.87967     -1.86756      9.83238        -0.009514     -0.003208     -0.002187
      0.87850      1.42981      6.70157        -0.010760      0.032371      0.107833
      1.47941     -4.91893      9.80369         0.010763      0.014370     -0.004272
      1.92735     -1.15090      7.52959        -0.009906     -0.042484     -0.058308
      1.96599     -0.45175      4.85673         0.124602      0.558039      0.080707
     -2.08967      1.05894     12.22164         0.013313      0.032722     -0.040153
     -5.85277     -1.32739      7.24050         0.003402      0.009920      0.001536
     -1.75185      5.95227      7.17282        -0.026620     -0.046620      0.080273
     -0.58616     -5.67482      8.26411         0.026808      0.079837     -0.226616
      3.69819      0.89855      6.62086         0.030493      0.019788      0.111393
      4.54375      3.39229      6.99065         0.012184      0.009660      0.002093
     -4.60365     -1.84078      8.14832        -0.004995     -0.013319      0.009304
     -1.87194     -0.25032      8.20102         0.011015      0.002675     -0.000268
     -1.86731     -0.30662     11.36337         0.000284     -0.009065      0.007525
     -0.66519      5.03231      6.38731        -0.034471      0.029974      0.041730
     -0.60402      1.96073      6.47190         0.046202     -0.014476     -0.007610
     -0.56441      1.96680      3.34153         0.058238     -0.031580     -0.010835
      0.73208     -1.93422      8.22394         0.024464      0.028060     -0.002868
      0.75676     -1.94243     11.43908         0.007175     -0.002963      0.004895
      0.88042     -4.99856      8.30463        -0.030976     -0.030871      0.012613
      2.09084      0.23589      3.41006         0.008432      0.072024      0.211002
      4.92760      1.87729      6.46569        -0.009464     -0.016015      0.017591
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11448664 eV

  ML energy  without entropy=     -320.11448664  ML energy(sigma->0) =     -320.11448664

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.39073278 E(eV): -.32011449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      266  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.61073   -15.21260   -14.03052    -0.06378    -1.46912    -0.39187
  in kB     -31.08609   -30.29328   -27.93937    -0.12701    -2.92550    -0.78035
  external pressure =      -29.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.77 kB
  Total+kin.   -31.086     -30.293     -27.939      -0.127      -2.925      -0.780
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12521      0.22774      6.49319         0.023830      0.036212     -0.193145
      0.33988     -4.02194      4.78884         0.046428      1.200632      0.099840
      1.08271     -2.66163      4.79592        -1.115913     -2.469245     -0.055371
      0.27534     -1.98950      5.14367         0.089365     -0.077552     -0.057102
      1.41100     -2.48119      3.75697        -0.078954     -0.157421      0.086060
      1.90518     -2.71976      5.52639        -0.166985     -0.146683     -0.051810
     -5.02539     -1.76277      9.71734         0.006996      0.024109      0.006279
     -4.20447     -3.37772      7.78821        -0.003462      0.008179     -0.009125
     -3.33888     -0.86251      7.87352        -0.012754      0.021988      0.010431
     -1.75653      0.13364      9.79164         0.010099      0.010092      0.000319
     -1.74349      1.34614      2.42617         0.006716      0.012618      0.003525
     -1.72045      1.12515      7.34843        -0.031108      0.036889      0.030596
     -1.04329      1.89659      4.89498        -0.005716     -0.007958     -0.002094
     -0.78997      3.52043      6.96785        -0.039603     -0.005622      0.005627
     -0.74003     -1.34021      7.78381        -0.009141     -0.023356     -0.020810
     -0.52580     -1.04414     11.90057         0.008030      0.003982      0.001779
     -4.39144      1.99822      9.65571         1.005138      0.825507      0.019245
      0.72662     -3.49351      7.68551         0.017520      0.001524     -0.076874
      0.84635      5.57009      6.65777         0.005023     -0.009180     -0.007836
      0.77308      1.10521      3.06428         0.004936      0.037309     -0.124599
      0.87967     -1.86756      9.83238        -0.009528     -0.003213     -0.002208
      0.87849      1.42982      6.70160        -0.010726      0.032345      0.107961
      1.47942     -4.91893      9.80369         0.010713      0.014361     -0.004261
      1.92734     -1.15092      7.52957        -0.009954     -0.042540     -0.058627
      1.96603     -0.45160      4.85675         0.123839      0.556351      0.080771
     -2.08967      1.05895     12.22163         0.013390      0.032774     -0.040127
     -5.85277     -1.32738      7.24050         0.003404      0.009916      0.001528
     -1.75185      5.95225      7.17284        -0.026664     -0.046754      0.080691
     -0.58615     -5.67480      8.26405         0.026646      0.079754     -0.226707
      3.69819      0.89855      6.62089         0.030474      0.019772      0.111539
      4.54375      3.39229      6.99065         0.012203      0.009653      0.002098
     -4.60365     -1.84079      8.14832        -0.005004     -0.013249      0.009371
     -1.87194     -0.25032      8.20102         0.010953      0.002848     -0.000219
     -1.86731     -0.30662     11.36337         0.000206     -0.008884      0.007444
     -0.66520      5.03232      6.38732        -0.034585      0.030070      0.041839
     -0.60402      1.96073      6.47190         0.046108     -0.014399     -0.007482
     -0.56441      1.96679      3.34153         0.058259     -0.031565     -0.010874
      0.73208     -1.93422      8.22394         0.024458      0.028022     -0.002955
      0.75676     -1.94243     11.43908         0.007178     -0.002946      0.004898
      0.88041     -4.99857      8.30463        -0.030925     -0.030770      0.012412
      2.09084      0.23591      3.41009         0.008488      0.072399      0.210311
      4.92760      1.87729      6.46569        -0.009378     -0.015969      0.017662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11849266 eV

  ML energy  without entropy=     -320.11849266  ML energy(sigma->0) =     -320.11849266

      MLFF:  cpu time      0.0097: real time      0.0183
     LOOP+:  cpu time      0.0097: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.39199085 E(eV): -.32011849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      267  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.60587   -15.20082   -14.03019    -0.05519    -1.46956    -0.39125
  in kB     -31.07641   -30.26984   -27.93872    -0.10991    -2.92638    -0.77911
  external pressure =      -29.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.76 kB
  Total+kin.   -31.076     -30.269     -27.939      -0.110      -2.926      -0.779
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12522      0.22775      6.49316         0.023959      0.036643     -0.192515
      0.33990     -4.02150      4.78888         0.044286      1.196169      0.099477
      1.08230     -2.66254      4.79590        -1.111474     -2.460428     -0.055270
      0.27547     -1.98962      5.14359         0.089489     -0.077921     -0.057185
      1.41088     -2.48142      3.75710        -0.079020     -0.157988      0.085975
      1.90494     -2.71998      5.52631        -0.167092     -0.147246     -0.051652
     -5.02539     -1.76277      9.71734         0.006976      0.024119      0.006337
     -4.20447     -3.37772      7.78821        -0.003474      0.008173     -0.009127
     -3.33888     -0.86251      7.87352        -0.012741      0.021887      0.010383
     -1.75653      0.13364      9.79164         0.010199      0.009998      0.000321
     -1.74349      1.34614      2.42617         0.006740      0.012618      0.003533
     -1.72046      1.12516      7.34844        -0.031049      0.036910      0.030564
     -1.04329      1.89659      4.89498        -0.005645     -0.008054     -0.002106
     -0.78998      3.52043      6.96785        -0.039679     -0.005577      0.005614
     -0.74003     -1.34021      7.78380        -0.009164     -0.023351     -0.020833
     -0.52579     -1.04414     11.90057         0.008023      0.003990      0.001779
     -4.39116      1.99845      9.65571         1.003597      0.823368      0.019338
      0.72662     -3.49351      7.68548         0.017616      0.001580     -0.076908
      0.84635      5.57009      6.65776         0.005002     -0.009242     -0.007796
      0.77308      1.10522      3.06424         0.005023      0.037259     -0.124674
      0.87966     -1.86756      9.83238        -0.009542     -0.003218     -0.002228
      0.87849      1.42983      6.70163        -0.010692      0.032318      0.108087
      1.47942     -4.91893      9.80369         0.010661      0.014350     -0.004250
      1.92734     -1.15093      7.52956        -0.010001     -0.042593     -0.058945
      1.96606     -0.45145      4.85677         0.123071      0.554642      0.080833
     -2.08966      1.05896     12.22162         0.013468      0.032825     -0.040100
     -5.85276     -1.32738      7.24050         0.003405      0.009911      0.001520
     -1.75186      5.95224      7.17286        -0.026708     -0.046886      0.081109
     -0.58614     -5.67477      8.26399         0.026481      0.079668     -0.226793
      3.69820      0.89856      6.62092         0.030454      0.019754      0.111684
      4.54375      3.39229      6.99065         0.012222      0.009646      0.002104
     -4.60365     -1.84079      8.14832        -0.005013     -0.013179      0.009438
     -1.87194     -0.25032      8.20102         0.010890      0.003021     -0.000169
     -1.86731     -0.30662     11.36337         0.000128     -0.008701      0.007363
     -0.66520      5.03232      6.38732        -0.034700      0.030165      0.041949
     -0.60401      1.96072      6.47190         0.046013     -0.014320     -0.007352
     -0.56440      1.96679      3.34153         0.058279     -0.031549     -0.010913
      0.73209     -1.93421      8.22394         0.024450      0.027983     -0.003043
      0.75676     -1.94243     11.43908         0.007181     -0.002929      0.004901
      0.88041     -4.99857      8.30463        -0.030872     -0.030665      0.012207
      2.09084      0.23592      3.41012         0.008543      0.072773      0.209610
      4.92759      1.87729      6.46569        -0.009291     -0.015922      0.017732
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12248463 eV

  ML energy  without entropy=     -320.12248463  ML energy(sigma->0) =     -320.12248463

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.39324912 E(eV): -.32012248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      268  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.60085   -15.18877   -14.02983    -0.04641    -1.47000    -0.39062
  in kB     -31.06642   -30.24584   -27.93801    -0.09242    -2.92725    -0.77785
  external pressure =      -29.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.75 kB
  Total+kin.   -31.066     -30.245     -27.938      -0.092      -2.927      -0.778
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12522      0.22775      6.49313         0.024088      0.037074     -0.191875
      0.33992     -4.02106      4.78891         0.042119      1.191585      0.099111
      1.08189     -2.66345      4.79588        -1.106929     -2.451395     -0.055167
      0.27560     -1.98973      5.14350         0.089607     -0.078282     -0.057265
      1.41077     -2.48166      3.75722        -0.079079     -0.158549      0.085880
      1.90469     -2.72020      5.52624        -0.167185     -0.147806     -0.051486
     -5.02539     -1.76276      9.71734         0.006955      0.024128      0.006395
     -4.20447     -3.37772      7.78821        -0.003486      0.008167     -0.009129
     -3.33888     -0.86250      7.87352        -0.012727      0.021785      0.010335
     -1.75652      0.13365      9.79164         0.010299      0.009902      0.000323
     -1.74348      1.34615      2.42617         0.006764      0.012618      0.003541
     -1.72047      1.12517      7.34844        -0.030989      0.036928      0.030532
     -1.04329      1.89658      4.89498        -0.005573     -0.008150     -0.002118
     -0.79000      3.52043      6.96785        -0.039754     -0.005531      0.005601
     -0.74004     -1.34022      7.78380        -0.009187     -0.023345     -0.020855
     -0.52579     -1.04414     11.90057         0.008014      0.003998      0.001779
     -4.39088      1.99867      9.65572         1.001971      0.821139      0.019430
      0.72663     -3.49351      7.68546         0.017712      0.001637     -0.076938
      0.84635      5.57009      6.65776         0.004982     -0.009304     -0.007756
      0.77308      1.10523      3.06421         0.005110      0.037208     -0.124747
      0.87966     -1.86756      9.83238        -0.009555     -0.003224     -0.002249
      0.87849      1.42984      6.70166        -0.010657      0.032290      0.108212
      1.47942     -4.91892      9.80369         0.010609      0.014339     -0.004239
      1.92734     -1.15094      7.52954        -0.010048     -0.042645     -0.059264
      1.96610     -0.45129      4.85679         0.122297      0.552911      0.080891
     -2.08966      1.05897     12.22161         0.013547      0.032875     -0.040071
     -5.85276     -1.32738      7.24050         0.003407      0.009907      0.001513
     -1.75187      5.95223      7.17288        -0.026751     -0.047019      0.081529
     -0.58614     -5.67475      8.26392         0.026314      0.079579     -0.226873
      3.69821      0.89856      6.62095         0.030432      0.019736      0.111826
      4.54376      3.39229      6.99065         0.012241      0.009639      0.002109
     -4.60365     -1.84079      8.14832        -0.005022     -0.013107      0.009506
     -1.87194     -0.25032      8.20102         0.010826      0.003196     -0.000120
     -1.86731     -0.30663     11.36338         0.000049     -0.008516      0.007282
     -0.66521      5.03233      6.38733        -0.034815      0.030260      0.042059
     -0.60400      1.96072      6.47189         0.045914     -0.014240     -0.007220
     -0.56439      1.96678      3.34152         0.058297     -0.031531     -0.010952
      0.73209     -1.93421      8.22394         0.024442      0.027942     -0.003132
      0.75677     -1.94243     11.43909         0.007184     -0.002911      0.004904
      0.88041     -4.99857      8.30463        -0.030817     -0.030558      0.011999
      2.09084      0.23593      3.41015         0.008598      0.073146      0.208896
      4.92759      1.87729      6.46570        -0.009204     -0.015874      0.017803
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12646226 eV

  ML energy  without entropy=     -320.12646226  ML energy(sigma->0) =     -320.12646226

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.39450759 E(eV): -.32012646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      269  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.59569   -15.17645   -14.02945    -0.03743    -1.47043    -0.38998
  in kB     -31.05614   -30.22129   -27.93724    -0.07453    -2.92811    -0.77658
  external pressure =      -29.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.74 kB
  Total+kin.   -31.056     -30.221     -27.937      -0.074      -2.928      -0.777
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12522      0.22776      6.49310         0.024216      0.037505     -0.191224
      0.33993     -4.02062      4.78895         0.039927      1.186880      0.098741
      1.08148     -2.66435      4.79586        -1.102276     -2.442147     -0.055062
      0.27574     -1.98985      5.14342         0.089719     -0.078635     -0.057340
      1.41065     -2.48189      3.75735        -0.079131     -0.159105      0.085773
      1.90445     -2.72041      5.52616        -0.167266     -0.148363     -0.051311
     -5.02538     -1.76275      9.71734         0.006934      0.024136      0.006454
     -4.20447     -3.37772      7.78821        -0.003499      0.008161     -0.009130
     -3.33889     -0.86250      7.87352        -0.012713      0.021683      0.010288
     -1.75652      0.13365      9.79164         0.010398      0.009805      0.000325
     -1.74348      1.34615      2.42617         0.006787      0.012617      0.003549
     -1.72048      1.12518      7.34845        -0.030928      0.036946      0.030498
     -1.04329      1.89658      4.89498        -0.005501     -0.008247     -0.002130
     -0.79001      3.52043      6.96785        -0.039829     -0.005484      0.005588
     -0.74004     -1.34023      7.78379        -0.009211     -0.023338     -0.020876
     -0.52579     -1.04414     11.90057         0.008006      0.004006      0.001779
     -4.39061      1.99890      9.65572         1.000259      0.818818      0.019519
      0.72663     -3.49351      7.68544         0.017808      0.001694     -0.076965
      0.84636      5.57008      6.65776         0.004962     -0.009366     -0.007716
      0.77308      1.10524      3.06417         0.005198      0.037156     -0.124818
      0.87966     -1.86756      9.83238        -0.009569     -0.003229     -0.002270
      0.87848      1.42984      6.70169        -0.010621      0.032261      0.108334
      1.47943     -4.91892      9.80369         0.010555      0.014327     -0.004228
      1.92734     -1.15095      7.52952        -0.010095     -0.042695     -0.059584
      1.96613     -0.45114      4.85682         0.121517      0.551160      0.080948
     -2.08965      1.05898     12.22159         0.013625      0.032924     -0.040041
     -5.85276     -1.32737      7.24050         0.003409      0.009902      0.001505
     -1.75188      5.95222      7.17290        -0.026793     -0.047150      0.081949
     -0.58613     -5.67473      8.26386         0.026145      0.079487     -0.226949
      3.69822      0.89857      6.62098         0.030409      0.019717      0.111967
      4.54376      3.39230      6.99065         0.012260      0.009631      0.002115
     -4.60365     -1.84079      8.14832        -0.005030     -0.013034      0.009574
     -1.87193     -0.25032      8.20102         0.010762      0.003372     -0.000070
     -1.86731     -0.30663     11.36338        -0.000030     -0.008331      0.007200
     -0.66521      5.03233      6.38734        -0.034931      0.030355      0.042169
     -0.60399      1.96072      6.47189         0.045814     -0.014160     -0.007087
     -0.56438      1.96678      3.34152         0.058314     -0.031513     -0.010991
      0.73210     -1.93420      8.22394         0.024433      0.027900     -0.003222
      0.75677     -1.94243     11.43909         0.007187     -0.002893      0.004906
      0.88040     -4.99858      8.30464        -0.030760     -0.030447      0.011788
      2.09085      0.23594      3.41019         0.008653      0.073519      0.208171
      4.92759      1.87728      6.46570        -0.009115     -0.015825      0.017874
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13042524 eV

  ML energy  without entropy=     -320.13042524  ML energy(sigma->0) =     -320.13042524

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.39576628 E(eV): -.32013043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      270  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.59038   -15.16384   -14.02904    -0.02825    -1.47085    -0.38933
  in kB     -31.04556   -30.19619   -27.93642    -0.05626    -2.92895    -0.77529
  external pressure =      -29.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.73 kB
  Total+kin.   -31.045     -30.196     -27.936      -0.056      -2.929      -0.775
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12523      0.22776      6.49307         0.024343      0.037938     -0.190562
      0.33995     -4.02018      4.78899         0.037710      1.182056      0.098368
      1.08108     -2.66525      4.79584        -1.097516     -2.432683     -0.054956
      0.27587     -1.98996      5.14334         0.089825     -0.078980     -0.057412
      1.41053     -2.48213      3.75748        -0.079176     -0.159654      0.085655
      1.90420     -2.72063      5.52609        -0.167334     -0.148918     -0.051127
     -5.02538     -1.76275      9.71734         0.006913      0.024144      0.006513
     -4.20447     -3.37771      7.78820        -0.003511      0.008155     -0.009130
     -3.33889     -0.86249      7.87353        -0.012699      0.021581      0.010240
     -1.75652      0.13365      9.79164         0.010498      0.009708      0.000326
     -1.74348      1.34615      2.42617         0.006811      0.012616      0.003557
     -1.72049      1.12519      7.34846        -0.030865      0.036962      0.030462
     -1.04329      1.89658      4.89498        -0.005427     -0.008344     -0.002142
     -0.79002      3.52043      6.96785        -0.039903     -0.005437      0.005573
     -0.74004     -1.34023      7.78378        -0.009234     -0.023329     -0.020895
     -0.52579     -1.04413     11.90057         0.007997      0.004014      0.001779
     -4.39033      1.99913      9.65573         0.998460      0.816405      0.019606
      0.72664     -3.49351      7.68542         0.017904      0.001752     -0.076987
      0.84636      5.57008      6.65776         0.004941     -0.009429     -0.007675
      0.77309      1.10525      3.06414         0.005286      0.037102     -0.124885
      0.87966     -1.86756      9.83237        -0.009582     -0.003234     -0.002291
      0.87848      1.42985      6.70172        -0.010584      0.032230      0.108455
      1.47943     -4.91891      9.80368         0.010500      0.014314     -0.004217
      1.92733     -1.15096      7.52951        -0.010142     -0.042744     -0.059904
      1.96616     -0.45099      4.85684         0.120731      0.549387      0.081001
     -2.08965      1.05899     12.22158         0.013704      0.032972     -0.040009
     -5.85276     -1.32737      7.24050         0.003410      0.009897      0.001497
     -1.75188      5.95220      7.17293        -0.026834     -0.047281      0.082370
     -0.58612     -5.67471      8.26380         0.025973      0.079392     -0.227019
      3.69823      0.89857      6.62101         0.030385      0.019697      0.112105
      4.54376      3.39230      6.99065         0.012279      0.009623      0.002120
     -4.60365     -1.84079      8.14832        -0.005038     -0.012960      0.009642
     -1.87193     -0.25032      8.20102         0.010697      0.003548     -0.000021
     -1.86731     -0.30663     11.36338        -0.000109     -0.008144      0.007117
     -0.66522      5.03234      6.38734        -0.035047      0.030449      0.042280
     -0.60399      1.96072      6.47189         0.045710     -0.014077     -0.006952
     -0.56437      1.96677      3.34152         0.058329     -0.031493     -0.011031
      0.73210     -1.93420      8.22394         0.024423      0.027856     -0.003313
      0.75677     -1.94243     11.43909         0.007190     -0.002875      0.004909
      0.88040     -4.99858      8.30464        -0.030701     -0.030333      0.011574
      2.09085      0.23595      3.41022         0.008708      0.073891      0.207435
      4.92759      1.87728      6.46570        -0.009024     -0.015774      0.017945
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13437327 eV

  ML energy  without entropy=     -320.13437327  ML energy(sigma->0) =     -320.13437327

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.39702522 E(eV): -.32013437E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      271  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.58491   -15.15095   -14.02859    -0.01887    -1.47127    -0.38868
  in kB     -31.03468   -30.17052   -27.93554    -0.03758    -2.92978    -0.77398
  external pressure =      -29.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.71 kB
  Total+kin.   -31.035     -30.170     -27.936      -0.037      -2.930      -0.774
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12523      0.22777      6.49304         0.024470      0.038370     -0.189889
      0.33996     -4.01974      4.78902         0.035469      1.177110      0.097991
      1.08067     -2.66616      4.79582        -1.092649     -2.423001     -0.054847
      0.27600     -1.99008      5.14325         0.089924     -0.079318     -0.057480
      1.41042     -2.48236      3.75760        -0.079214     -0.160198      0.085525
      1.90395     -2.72085      5.52601        -0.167389     -0.149470     -0.050935
     -5.02538     -1.76274      9.71735         0.006891      0.024152      0.006573
     -4.20447     -3.37771      7.78820        -0.003524      0.008148     -0.009131
     -3.33889     -0.86248      7.87353        -0.012685      0.021478      0.010192
     -1.75651      0.13365      9.79164         0.010597      0.009609      0.000328
     -1.74348      1.34616      2.42617         0.006835      0.012615      0.003565
     -1.72050      1.12520      7.34847        -0.030801      0.036977      0.030426
     -1.04329      1.89658      4.89498        -0.005353     -0.008441     -0.002154
     -0.79003      3.52043      6.96786        -0.039976     -0.005389      0.005558
     -0.74004     -1.34024      7.78378        -0.009258     -0.023320     -0.020914
     -0.52579     -1.04413     11.90057         0.007988      0.004022      0.001779
     -4.39005      1.99936      9.65573         0.996574      0.813899      0.019690
      0.72664     -3.49351      7.68540         0.018001      0.001810     -0.077006
      0.84636      5.57008      6.65776         0.004921     -0.009491     -0.007634
      0.77309      1.10526      3.06410         0.005375      0.037046     -0.124950
      0.87965     -1.86756      9.83237        -0.009594     -0.003239     -0.002312
      0.87848      1.42986      6.70175        -0.010546      0.032199      0.108573
      1.47943     -4.91891      9.80368         0.010444      0.014301     -0.004206
      1.92733     -1.15098      7.52949        -0.010189     -0.042791     -0.060224
      1.96620     -0.45083      4.85686         0.119940      0.547594      0.081053
     -2.08965      1.05899     12.22157         0.013783      0.033019     -0.039975
     -5.85276     -1.32737      7.24050         0.003412      0.009891      0.001489
     -1.75189      5.95219      7.17295        -0.026875     -0.047411      0.082792
     -0.58611     -5.67469      8.26374         0.025799      0.079294     -0.227085
      3.69824      0.89858      6.62104         0.030359      0.019676      0.112242
      4.54377      3.39230      6.99065         0.012298      0.009615      0.002126
     -4.60365     -1.84080      8.14833        -0.005046     -0.012884      0.009711
     -1.87193     -0.25032      8.20102         0.010631      0.003726      0.000028
     -1.86731     -0.30663     11.36338        -0.000189     -0.007957      0.007034
     -0.66522      5.03234      6.38735        -0.035163      0.030544      0.042391
     -0.60398      1.96071      6.47189         0.045605     -0.013994     -0.006816
     -0.56436      1.96677      3.34152         0.058342     -0.031471     -0.011070
      0.73210     -1.93419      8.22394         0.024411      0.027811     -0.003406
      0.75677     -1.94243     11.43909         0.007192     -0.002856      0.004911
      0.88039     -4.99859      8.30464        -0.030640     -0.030216      0.011356
      2.09085      0.23596      3.41025         0.008762      0.074263      0.206686
      4.92759      1.87728      6.46571        -0.008933     -0.015723      0.018016
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13830601 eV

  ML energy  without entropy=     -320.13830601  ML energy(sigma->0) =     -320.13830601

      MLFF:  cpu time      0.0098: real time      0.0209
     LOOP+:  cpu time      0.0098: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.39828442 E(eV): -.32013831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      272  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.57929   -15.13778   -14.02812    -0.00929    -1.47168    -0.38801
  in kB     -31.02349   -30.14429   -27.93460    -0.01849    -2.93059    -0.77266
  external pressure =      -29.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.70 kB
  Total+kin.   -31.023     -30.144     -27.935      -0.018      -2.931      -0.773
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12524      0.22778      6.49300         0.024596      0.038804     -0.189206
      0.33998     -4.01931      4.78906         0.033203      1.172043      0.097610
      1.08026     -2.66706      4.79580        -1.087674     -2.413102     -0.054737
      0.27614     -1.99020      5.14316         0.090018     -0.079647     -0.057545
      1.41030     -2.48260      3.75773        -0.079244     -0.160735      0.085383
      1.90370     -2.72108      5.52593        -0.167430     -0.150019     -0.050735
     -5.02538     -1.76273      9.71735         0.006868      0.024159      0.006633
     -4.20448     -3.37771      7.78820        -0.003537      0.008141     -0.009131
     -3.33890     -0.86248      7.87353        -0.012670      0.021375      0.010144
     -1.75651      0.13366      9.79164         0.010696      0.009509      0.000330
     -1.74348      1.34616      2.42617         0.006859      0.012613      0.003573
     -1.72051      1.12521      7.34848        -0.030735      0.036991      0.030388
     -1.04330      1.89658      4.89498        -0.005277     -0.008539     -0.002165
     -0.79004      3.52042      6.96786        -0.040049     -0.005341      0.005542
     -0.74005     -1.34025      7.78377        -0.009282     -0.023308     -0.020932
     -0.52578     -1.04413     11.90057         0.007978      0.004030      0.001779
     -4.38977      1.99958      9.65574         0.994598      0.811298      0.019772
      0.72665     -3.49351      7.68538         0.018099      0.001868     -0.077021
      0.84636      5.57008      6.65775         0.004900     -0.009553     -0.007593
      0.77309      1.10527      3.06407         0.005466      0.036990     -0.125013
      0.87965     -1.86756      9.83237        -0.009607     -0.003244     -0.002334
      0.87848      1.42987      6.70178        -0.010507      0.032166      0.108690
      1.47943     -4.91891      9.80368         0.010387      0.014286     -0.004195
      1.92733     -1.15099      7.52947        -0.010235     -0.042836     -0.060544
      1.96623     -0.45068      4.85688         0.119143      0.545779      0.081101
     -2.08964      1.05900     12.22156         0.013862      0.033065     -0.039940
     -5.85276     -1.32737      7.24050         0.003413      0.009886      0.001481
     -1.75190      5.95218      7.17297        -0.026915     -0.047540      0.083215
     -0.58611     -5.67466      8.26367         0.025623      0.079193     -0.227145
      3.69825      0.89859      6.62107         0.030332      0.019655      0.112376
      4.54377      3.39230      6.99065         0.012316      0.009606      0.002131
     -4.60365     -1.84080      8.14833        -0.005054     -0.012808      0.009779
     -1.87193     -0.25032      8.20102         0.010565      0.003905      0.000078
     -1.86731     -0.30663     11.36338        -0.000269     -0.007768      0.006951
     -0.66523      5.03235      6.38736        -0.035280      0.030638      0.042502
     -0.60397      1.96071      6.47189         0.045496     -0.013910     -0.006678
     -0.56435      1.96676      3.34152         0.058354     -0.031449     -0.011109
      0.73211     -1.93419      8.22394         0.024399      0.027765     -0.003500
      0.75677     -1.94243     11.43909         0.007194     -0.002836      0.004913
      0.88039     -4.99859      8.30464        -0.030578     -0.030096      0.011136
      2.09085      0.23597      3.41029         0.008816      0.074634      0.205926
      4.92759      1.87728      6.46571        -0.008840     -0.015670      0.018087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14222318 eV

  ML energy  without entropy=     -320.14222318  ML energy(sigma->0) =     -320.14222318

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.39954390 E(eV): -.32014222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      273  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.57352   -15.12432   -14.02762     0.00050    -1.47208    -0.38734
  in kB     -31.01199   -30.11749   -27.93360     0.00099    -2.93139    -0.77132
  external pressure =      -29.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.69 kB
  Total+kin.   -31.012     -30.117     -27.934       0.001      -2.931      -0.771
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12524      0.22778      6.49297         0.024722      0.039238     -0.188512
      0.33999     -4.01887      4.78910         0.030914      1.166856      0.097226
      1.07985     -2.66796      4.79578        -1.082590     -2.402986     -0.054624
      0.27627     -1.99032      5.14308         0.090105     -0.079968     -0.057605
      1.41018     -2.48284      3.75786        -0.079268     -0.161266      0.085230
      1.90345     -2.72130      5.52586        -0.167458     -0.150565     -0.050525
     -5.02538     -1.76273      9.71735         0.006846      0.024166      0.006693
     -4.20448     -3.37771      7.78820        -0.003549      0.008134     -0.009130
     -3.33890     -0.86247      7.87354        -0.012655      0.021271      0.010096
     -1.75651      0.13366      9.79164         0.010795      0.009408      0.000332
     -1.74347      1.34616      2.42617         0.006883      0.012611      0.003581
     -1.72051      1.12522      7.34849        -0.030668      0.037004      0.030349
     -1.04330      1.89657      4.89498        -0.005200     -0.008636     -0.002177
     -0.79005      3.52042      6.96786        -0.040121     -0.005292      0.005526
     -0.74005     -1.34025      7.78377        -0.009306     -0.023296     -0.020948
     -0.52578     -1.04413     11.90057         0.007967      0.004038      0.001779
     -4.38949      1.99981      9.65574         0.992533      0.808603      0.019852
      0.72665     -3.49351      7.68536         0.018196      0.001927     -0.077033
      0.84636      5.57007      6.65775         0.004880     -0.009615     -0.007551
      0.77309      1.10528      3.06403         0.005557      0.036931     -0.125072
      0.87965     -1.86757      9.83237        -0.009619     -0.003249     -0.002355
      0.87847      1.42988      6.70181        -0.010468      0.032133      0.108805
      1.47944     -4.91890      9.80368         0.010328      0.014271     -0.004183
      1.92732     -1.15100      7.52946        -0.010282     -0.042880     -0.060865
      1.96626     -0.45053      4.85691         0.118341      0.543944      0.081147
     -2.08964      1.05901     12.22155         0.013941      0.033110     -0.039904
     -5.85276     -1.32736      7.24050         0.003415      0.009880      0.001473
     -1.75191      5.95216      7.17300        -0.026954     -0.047668      0.083639
     -0.58610     -5.67464      8.26361         0.025445      0.079090     -0.227200
      3.69825      0.89859      6.62110         0.030303      0.019633      0.112509
      4.54377      3.39231      6.99065         0.012334      0.009597      0.002136
     -4.60366     -1.84080      8.14833        -0.005061     -0.012730      0.009849
     -1.87193     -0.25032      8.20102         0.010499      0.004085      0.000127
     -1.86731     -0.30663     11.36338        -0.000350     -0.007578      0.006867
     -0.66523      5.03235      6.38736        -0.035397      0.030732      0.042614
     -0.60396      1.96071      6.47189         0.045386     -0.013824     -0.006538
     -0.56434      1.96676      3.34152         0.058364     -0.031424     -0.011149
      0.73211     -1.93418      8.22394         0.024386      0.027717     -0.003596
      0.75677     -1.94243     11.43909         0.007196     -0.002817      0.004914
      0.88038     -4.99860      8.30464        -0.030513     -0.029973      0.010911
      2.09085      0.23599      3.41032         0.008869      0.075005      0.205154
      4.92759      1.87727      6.46571        -0.008746     -0.015616      0.018159
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14612444 eV

  ML energy  without entropy=     -320.14612444  ML energy(sigma->0) =     -320.14612444

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.40080369 E(eV): -.32014612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      274  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.56760   -15.11060   -14.02713     0.01047    -1.47245    -0.38663
  in kB     -31.00021   -30.09017   -27.93262     0.02085    -2.93213    -0.76991
  external pressure =      -29.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.67 kB
  Total+kin.   -31.000     -30.090     -27.933       0.021      -2.932      -0.770
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12525      0.22779      6.49294         0.024851      0.039676     -0.187813
      0.34000     -4.01843      4.78913         0.028601      1.161547      0.096839
      1.07945     -2.66886      4.79576        -1.077399     -2.392651     -0.054510
      0.27640     -1.99044      5.14299         0.090185     -0.080280     -0.057662
      1.41006     -2.48308      3.75799        -0.079283     -0.161791      0.085065
      1.90320     -2.72153      5.52578        -0.167477     -0.151112     -0.050300
     -5.02537     -1.76272      9.71735         0.006822      0.024172      0.006754
     -4.20448     -3.37770      7.78819        -0.003562      0.008126     -0.009129
     -3.33890     -0.86246      7.87354        -0.012639      0.021168      0.010048
     -1.75651      0.13366      9.79164         0.010894      0.009306      0.000334
     -1.74347      1.34617      2.42617         0.006907      0.012609      0.003589
     -1.72052      1.12523      7.34849        -0.030600      0.037015      0.030309
     -1.04330      1.89657      4.89498        -0.005123     -0.008735     -0.002189
     -0.79006      3.52042      6.96786        -0.040192     -0.005242      0.005509
     -0.74005     -1.34026      7.78376        -0.009331     -0.023282     -0.020964
     -0.52578     -1.04413     11.90057         0.007957      0.004046      0.001778
     -4.38921      2.00004      9.65575         0.990378      0.805810      0.019929
      0.72666     -3.49351      7.68533         0.018294      0.001986     -0.077040
      0.84636      5.57007      6.65775         0.004859     -0.009676     -0.007509
      0.77309      1.10529      3.06400         0.005648      0.036872     -0.125129
      0.87965     -1.86757      9.83237        -0.009630     -0.003253     -0.002377
      0.87847      1.42989      6.70184        -0.010427      0.032098      0.108918
      1.47944     -4.91890      9.80368         0.010268      0.014256     -0.004172
      1.92732     -1.15101      7.52944        -0.010328     -0.042921     -0.061186
      1.96630     -0.45038      4.85693         0.117534      0.542088      0.081190
     -2.08964      1.05902     12.22154         0.014021      0.033154     -0.039865
     -5.85276     -1.32736      7.24050         0.003416      0.009874      0.001464
     -1.75191      5.95215      7.17302        -0.026992     -0.047795      0.084063
     -0.58609     -5.67462      8.26354         0.025264      0.078983     -0.227250
      3.69826      0.89860      6.62114         0.030273      0.019610      0.112640
      4.54378      3.39231      6.99065         0.012352      0.009588      0.002142
     -4.60366     -1.84080      8.14833        -0.005068     -0.012651      0.009918
     -1.87193     -0.25032      8.20102         0.010432      0.004266      0.000177
     -1.86731     -0.30663     11.36338        -0.000431     -0.007387      0.006782
     -0.66524      5.03236      6.38737        -0.035514      0.030826      0.042726
     -0.60396      1.96071      6.47189         0.045272     -0.013737     -0.006396
     -0.56433      1.96675      3.34151         0.058373     -0.031399     -0.011188
      0.73212     -1.93418      8.22394         0.024372      0.027668     -0.003693
      0.75677     -1.94243     11.43909         0.007198     -0.002796      0.004916
      0.88038     -4.99860      8.30464        -0.030446     -0.029847      0.010684
      2.09085      0.23600      3.41035         0.008922      0.075375      0.204370
      4.92758      1.87727      6.46571        -0.008651     -0.015561      0.018230
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15000950 eV

  ML energy  without entropy=     -320.15000950  ML energy(sigma->0) =     -320.15000950

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.40206379 E(eV): -.32015001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      275  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.56152   -15.09657   -14.02657     0.02066    -1.47284    -0.38594
  in kB     -30.98810   -30.06223   -27.93150     0.04115    -2.93290    -0.76854
  external pressure =      -29.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.66 kB
  Total+kin.   -30.988     -30.062     -27.931       0.041      -2.933      -0.769
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12525      0.22780      6.49291         0.024975      0.040111     -0.187097
      0.34001     -4.01799      4.78917         0.026265      1.156117      0.096449
      1.07904     -2.66976      4.79573        -1.072098     -2.382096     -0.054395
      0.27654     -1.99056      5.14291         0.090259     -0.080584     -0.057715
      1.40994     -2.48333      3.75812        -0.079292     -0.162308      0.084888
      1.90295     -2.72175      5.52571        -0.167477     -0.151652     -0.050073
     -5.02537     -1.76271      9.71735         0.006799      0.024178      0.006816
     -4.20448     -3.37770      7.78819        -0.003575      0.008118     -0.009127
     -3.33891     -0.86246      7.87354        -0.012623      0.021063      0.010000
     -1.75650      0.13366      9.79164         0.010992      0.009203      0.000336
     -1.74347      1.34617      2.42618         0.006931      0.012607      0.003596
     -1.72053      1.12524      7.34850        -0.030530      0.037025      0.030267
     -1.04330      1.89657      4.89498        -0.005044     -0.008833     -0.002201
     -0.79007      3.52042      6.96786        -0.040262     -0.005192      0.005491
     -0.74005     -1.34027      7.78376        -0.009356     -0.023267     -0.020978
     -0.52578     -1.04413     11.90057         0.007945      0.004054      0.001777
     -4.38893      2.00027      9.65575         0.988131      0.802922      0.020004
      0.72666     -3.49351      7.68531         0.018393      0.002046     -0.077044
      0.84636      5.57007      6.65775         0.004838     -0.009738     -0.007466
      0.77309      1.10530      3.06396         0.005741      0.036811     -0.125183
      0.87964     -1.86757      9.83237        -0.009642     -0.003258     -0.002399
      0.87847      1.42990      6.70187        -0.010386      0.032062      0.109029
      1.47944     -4.91889      9.80368         0.010207      0.014239     -0.004161
      1.92732     -1.15102      7.52942        -0.010374     -0.042961     -0.061507
      1.96633     -0.45022      4.85695         0.116721      0.540211      0.081230
     -2.08963      1.05903     12.22153         0.014100      0.033197     -0.039826
     -5.85276     -1.32736      7.24051         0.003418      0.009867      0.001456
     -1.75192      5.95214      7.17304        -0.027030     -0.047922      0.084489
     -0.58608     -5.67460      8.26348         0.025081      0.078874     -0.227295
      3.69827      0.89860      6.62117         0.030241      0.019586      0.112768
      4.54378      3.39231      6.99065         0.012370      0.009578      0.002147
     -4.60366     -1.84080      8.14833        -0.005075     -0.012571      0.009988
     -1.87192     -0.25031      8.20102         0.010364      0.004447      0.000226
     -1.86731     -0.30664     11.36338        -0.000512     -0.007194      0.006697
     -0.66525      5.03236      6.38738        -0.035631      0.030920      0.042839
     -0.60395      1.96071      6.47189         0.045157     -0.013649     -0.006253
     -0.56432      1.96675      3.34151         0.058380     -0.031372     -0.011228
      0.73212     -1.93418      8.22393         0.024357      0.027618     -0.003791
      0.75677     -1.94243     11.43909         0.007200     -0.002775      0.004917
      0.88037     -4.99861      8.30465        -0.030377     -0.029717      0.010453
      2.09085      0.23601      3.41038         0.008975      0.075744      0.203574
      4.92758      1.87727      6.46572        -0.008555     -0.015505      0.018301
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15387803 eV

  ML energy  without entropy=     -320.15387803  ML energy(sigma->0) =     -320.15387803

      MLFF:  cpu time      0.0112: real time      0.0197
     LOOP+:  cpu time      0.0112: real time      0.0197

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.40332424 E(eV): -.32015388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      276  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.55528   -15.08225   -14.02597     0.03106    -1.47322    -0.38524
  in kB     -30.97566   -30.03371   -27.93032     0.06186    -2.93366    -0.76714
  external pressure =      -29.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.65 kB
  Total+kin.   -30.976     -30.033     -27.930       0.062      -2.934      -0.767
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12525      0.22780      6.49288         0.025099      0.040546     -0.186370
      0.34002     -4.01756      4.78921         0.023906      1.150565      0.096055
      1.07864     -2.67066      4.79571        -1.066689     -2.371323     -0.054277
      0.27668     -1.99068      5.14282         0.090327     -0.080878     -0.057764
      1.40982     -2.48357      3.75824        -0.079292     -0.162819      0.084699
      1.90269     -2.72198      5.52563        -0.167463     -0.152188     -0.049837
     -5.02537     -1.76271      9.71736         0.006775      0.024184      0.006877
     -4.20448     -3.37770      7.78819        -0.003588      0.008110     -0.009125
     -3.33891     -0.86245      7.87354        -0.012607      0.020959      0.009952
     -1.75650      0.13367      9.79164         0.011090      0.009099      0.000338
     -1.74347      1.34617      2.42618         0.006955      0.012604      0.003604
     -1.72054      1.12525      7.34851        -0.030460      0.037033      0.030225
     -1.04330      1.89657      4.89498        -0.004964     -0.008932     -0.002213
     -0.79009      3.52042      6.96786        -0.040332     -0.005142      0.005472
     -0.74006     -1.34027      7.78375        -0.009381     -0.023250     -0.020991
     -0.52577     -1.04413     11.90057         0.007934      0.004063      0.001777
     -4.38865      2.00049      9.65576         0.985793      0.799935      0.020077
      0.72667     -3.49351      7.68529         0.018491      0.002106     -0.077043
      0.84637      5.57007      6.65775         0.004817     -0.009800     -0.007423
      0.77309      1.10531      3.06393         0.005834      0.036748     -0.125235
      0.87964     -1.86757      9.83237        -0.009653     -0.003262     -0.002421
      0.87846      1.42991      6.70190        -0.010343      0.032025      0.109138
      1.47945     -4.91889      9.80368         0.010145      0.014222     -0.004150
      1.92732     -1.15104      7.52941        -0.010420     -0.043000     -0.061829
      1.96636     -0.45007      4.85698         0.115903      0.538313      0.081268
     -2.08963      1.05904     12.22152         0.014180      0.033239     -0.039784
     -5.85276     -1.32735      7.24051         0.003419      0.009861      0.001448
     -1.75193      5.95212      7.17307        -0.027067     -0.048048      0.084915
     -0.58608     -5.67457      8.26342         0.024896      0.078762     -0.227335
      3.69828      0.89861      6.62120         0.030208      0.019561      0.112895
      4.54378      3.39232      6.99065         0.012388      0.009568      0.002152
     -4.60366     -1.84081      8.14833        -0.005082     -0.012490      0.010059
     -1.87192     -0.25031      8.20102         0.010296      0.004630      0.000275
     -1.86731     -0.30664     11.36338        -0.000594     -0.007001      0.006611
     -0.66525      5.03237      6.38738        -0.035749      0.031013      0.042952
     -0.60394      1.96070      6.47189         0.045038     -0.013559     -0.006107
     -0.56431      1.96674      3.34151         0.058385     -0.031344     -0.011268
      0.73212     -1.93417      8.22393         0.024340      0.027566     -0.003891
      0.75678     -1.94243     11.43909         0.007201     -0.002754      0.004918
      0.88037     -4.99861      8.30465        -0.030306     -0.029584      0.010219
      2.09086      0.23602      3.41042         0.009027      0.076112      0.202766
      4.92758      1.87727      6.46572        -0.008457     -0.015447      0.018373
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15772971 eV

  ML energy  without entropy=     -320.15772971  ML energy(sigma->0) =     -320.15772971

      MLFF:  cpu time      0.0158: real time      0.0159
     LOOP+:  cpu time      0.0158: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.40458504 E(eV): -.32015773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      277  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.54887   -15.06764   -14.02535     0.04167    -1.47359    -0.38453
  in kB     -30.96292   -30.00462   -27.92909     0.08298    -2.93440    -0.76573
  external pressure =      -29.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.63 kB
  Total+kin.   -30.963     -30.004     -27.929       0.083      -2.934      -0.766
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12526      0.22781      6.49285         0.025222      0.040982     -0.185631
      0.34003     -4.01712      4.78924         0.021525      1.144892      0.095658
      1.07823     -2.67156      4.79569        -1.061171     -2.360330     -0.054158
      0.27681     -1.99080      5.14273         0.090388     -0.081163     -0.057809
      1.40970     -2.48382      3.75837        -0.079285     -0.163323      0.084498
      1.90244     -2.72221      5.52556        -0.167435     -0.152722     -0.049591
     -5.02537     -1.76270      9.71736         0.006750      0.024189      0.006939
     -4.20448     -3.37770      7.78819        -0.003601      0.008102     -0.009123
     -3.33891     -0.86245      7.87355        -0.012590      0.020854      0.009903
     -1.75650      0.13367      9.79164         0.011188      0.008994      0.000340
     -1.74347      1.34618      2.42618         0.006979      0.012600      0.003611
     -1.72055      1.12526      7.34852        -0.030387      0.037041      0.030181
     -1.04330      1.89656      4.89498        -0.004883     -0.009031     -0.002225
     -0.79010      3.52042      6.96786        -0.040400     -0.005090      0.005452
     -0.74006     -1.34028      7.78374        -0.009406     -0.023232     -0.021003
     -0.52577     -1.04413     11.90057         0.007922      0.004071      0.001776
     -4.38837      2.00072      9.65577         0.983361      0.796849      0.020147
      0.72667     -3.49351      7.68527         0.018590      0.002166     -0.077039
      0.84637      5.57006      6.65774         0.004796     -0.009861     -0.007380
      0.77310      1.10532      3.06389         0.005928      0.036684     -0.125283
      0.87964     -1.86757      9.83237        -0.009664     -0.003267     -0.002443
      0.87846      1.42992      6.70194        -0.010300      0.031987      0.109246
      1.47945     -4.91889      9.80368         0.010081      0.014204     -0.004139
      1.92731     -1.15105      7.52939        -0.010466     -0.043036     -0.062151
      1.96640     -0.44992      4.85700         0.115079      0.536396      0.081303
     -2.08962      1.05905     12.22150         0.014260      0.033279     -0.039741
     -5.85276     -1.32735      7.24051         0.003420      0.009854      0.001440
     -1.75194      5.95211      7.17309        -0.027103     -0.048173      0.085342
     -0.58607     -5.67455      8.26335         0.024708      0.078647     -0.227370
      3.69829      0.89861      6.62123         0.030174      0.019536      0.113019
      4.54379      3.39232      6.99065         0.012405      0.009557      0.002157
     -4.60366     -1.84081      8.14834        -0.005089     -0.012408      0.010129
     -1.87192     -0.25031      8.20102         0.010227      0.004814      0.000325
     -1.86731     -0.30664     11.36339        -0.000675     -0.006807      0.006525
     -0.66526      5.03237      6.38739        -0.035867      0.031106      0.043065
     -0.60394      1.96070      6.47188         0.044917     -0.013469     -0.005961
     -0.56430      1.96674      3.34151         0.058389     -0.031314     -0.011308
      0.73213     -1.93417      8.22393         0.024323      0.027512     -0.003992
      0.75678     -1.94243     11.43909         0.007202     -0.002732      0.004918
      0.88036     -4.99862      8.30465        -0.030233     -0.029448      0.009982
      2.09086      0.23603      3.41045         0.009079      0.076480      0.201945
      4.92758      1.87726      6.46572        -0.008358     -0.015388      0.018445
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16156423 eV

  ML energy  without entropy=     -320.16156423  ML energy(sigma->0) =     -320.16156423

      MLFF:  cpu time      0.0100: real time      0.0174
     LOOP+:  cpu time      0.0100: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.40584623 E(eV): -.32016156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      278  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.54231   -15.05273   -14.02470     0.05248    -1.47395    -0.38382
  in kB     -30.94985   -29.97494   -27.92779     0.10451    -2.93512    -0.76430
  external pressure =      -29.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.62 kB
  Total+kin.   -30.950     -29.974     -27.928       0.105      -2.935      -0.764
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12526      0.22782      6.49282         0.025344      0.041418     -0.184881
      0.34004     -4.01668      4.78928         0.019121      1.139098      0.095258
      1.07783     -2.67246      4.79567        -1.055543     -2.349116     -0.054037
      0.27695     -1.99093      5.14264         0.090442     -0.081439     -0.057850
      1.40958     -2.48407      3.75850        -0.079270     -0.163820      0.084284
      1.90219     -2.72244      5.52548        -0.167393     -0.153251     -0.049336
     -5.02537     -1.76269      9.71736         0.006725      0.024194      0.007002
     -4.20448     -3.37770      7.78818        -0.003615      0.008093     -0.009120
     -3.33892     -0.86244      7.87355        -0.012573      0.020749      0.009855
     -1.75649      0.13367      9.79164         0.011286      0.008887      0.000342
     -1.74346      1.34618      2.42618         0.007003      0.012596      0.003619
     -1.72056      1.12527      7.34853        -0.030314      0.037047      0.030135
     -1.04330      1.89656      4.89497        -0.004801     -0.009131     -0.002237
     -0.79011      3.52042      6.96787        -0.040468     -0.005039      0.005432
     -0.74006     -1.34029      7.78374        -0.009431     -0.023213     -0.021013
     -0.52577     -1.04413     11.90057         0.007909      0.004079      0.001775
     -4.38809      2.00095      9.65577         0.980837      0.793664      0.020214
      0.72668     -3.49351      7.68525         0.018689      0.002227     -0.077031
      0.84637      5.57006      6.65774         0.004775     -0.009922     -0.007337
      0.77310      1.10533      3.06386         0.006023      0.036619     -0.125329
      0.87963     -1.86757      9.83237        -0.009674     -0.003271     -0.002465
      0.87846      1.42993      6.70197        -0.010256      0.031947      0.109351
      1.47945     -4.91888      9.80367         0.010016      0.014185     -0.004128
      1.92731     -1.15106      7.52937        -0.010511     -0.043070     -0.062473
      1.96643     -0.44976      4.85702         0.114251      0.534457      0.081335
     -2.08962      1.05906     12.22149         0.014341      0.033319     -0.039696
     -5.85275     -1.32735      7.24051         0.003421      0.009847      0.001431
     -1.75195      5.95209      7.17312        -0.027139     -0.048297      0.085770
     -0.58606     -5.67453      8.26329         0.024519      0.078529     -0.227400
      3.69830      0.89862      6.62126         0.030138      0.019510      0.113142
      4.54379      3.39232      6.99066         0.012423      0.009546      0.002163
     -4.60366     -1.84081      8.14834        -0.005095     -0.012324      0.010200
     -1.87192     -0.25031      8.20102         0.010158      0.004998      0.000374
     -1.86731     -0.30664     11.36339        -0.000757     -0.006611      0.006439
     -0.66526      5.03238      6.38740        -0.035986      0.031199      0.043179
     -0.60393      1.96070      6.47188         0.044794     -0.013377     -0.005812
     -0.56429      1.96673      3.34151         0.058390     -0.031283     -0.011348
      0.73213     -1.93416      8.22393         0.024305      0.027458     -0.004094
      0.75678     -1.94243     11.43909         0.007203     -0.002710      0.004919
      0.88036     -4.99862      8.30465        -0.030158     -0.029309      0.009741
      2.09086      0.23605      3.41048         0.009130      0.076847      0.201113
      4.92758      1.87726      6.46573        -0.008258     -0.015328      0.018516
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16538127 eV

  ML energy  without entropy=     -320.16538127  ML energy(sigma->0) =     -320.16538127

      MLFF:  cpu time      0.0101: real time      0.0238
     LOOP+:  cpu time      0.0101: real time      0.0238

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.40710782 E(eV): -.32016538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      279  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.53559   -15.03754   -14.02402     0.06351    -1.47431    -0.38309
  in kB     -30.93647   -29.94467   -27.92643     0.12647    -2.93583    -0.76286
  external pressure =      -29.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.60 kB
  Total+kin.   -30.936     -29.944     -27.926       0.127      -2.936      -0.763
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12527      0.22782      6.49278         0.025466      0.041855     -0.184120
      0.34005     -4.01625      4.78931         0.016696      1.133182      0.094855
      1.07743     -2.67336      4.79565        -1.049806     -2.337682     -0.053914
      0.27709     -1.99105      5.14255         0.090490     -0.081705     -0.057886
      1.40946     -2.48432      3.75863        -0.079247     -0.164310      0.084058
      1.90193     -2.72268      5.52540        -0.167336     -0.153777     -0.049072
     -5.02536     -1.76269      9.71736         0.006700      0.024198      0.007065
     -4.20448     -3.37769      7.78818        -0.003628      0.008084     -0.009117
     -3.33892     -0.86244      7.87355        -0.012556      0.020643      0.009807
     -1.75649      0.13368      9.79164         0.011383      0.008780      0.000343
     -1.74346      1.34618      2.42618         0.007027      0.012592      0.003626
     -1.72057      1.12528      7.34854        -0.030239      0.037051      0.030089
     -1.04331      1.89656      4.89497        -0.004718     -0.009231     -0.002249
     -0.79012      3.52041      6.96787        -0.040536     -0.004986      0.005411
     -0.74006     -1.34029      7.78373        -0.009457     -0.023192     -0.021023
     -0.52577     -1.04412     11.90058         0.007896      0.004088      0.001774
     -4.38781      2.00118      9.65578         0.978217      0.790378      0.020279
      0.72668     -3.49351      7.68522         0.018789      0.002288     -0.077019
      0.84637      5.57006      6.65774         0.004754     -0.009984     -0.007293
      0.77310      1.10534      3.06382         0.006118      0.036552     -0.125372
      0.87963     -1.86757      9.83237        -0.009684     -0.003275     -0.002487
      0.87846      1.42994      6.70200        -0.010210      0.031907      0.109454
      1.47945     -4.91888      9.80367         0.009950      0.014165     -0.004117
      1.92731     -1.15107      7.52935        -0.010557     -0.043103     -0.062796
      1.96646     -0.44961      4.85705         0.113417      0.532498      0.081365
     -2.08962      1.05907     12.22148         0.014421      0.033358     -0.039650
     -5.85275     -1.32735      7.24051         0.003423      0.009840      0.001423
     -1.75195      5.95208      7.17314        -0.027173     -0.048420      0.086198
     -0.58606     -5.67451      8.26322         0.024326      0.078408     -0.227425
      3.69830      0.89862      6.62130         0.030100      0.019483      0.113262
      4.54380      3.39232      6.99066         0.012440      0.009535      0.002168
     -4.60366     -1.84081      8.14834        -0.005101     -0.012240      0.010271
     -1.87192     -0.25031      8.20102         0.010088      0.005184      0.000423
     -1.86731     -0.30664     11.36339        -0.000840     -0.006415      0.006351
     -0.66527      5.03238      6.38741        -0.036105      0.031291      0.043294
     -0.60392      1.96070      6.47188         0.044667     -0.013284     -0.005662
     -0.56428      1.96673      3.34150         0.058391     -0.031251     -0.011388
      0.73214     -1.93416      8.22393         0.024286      0.027401     -0.004198
      0.75678     -1.94243     11.43909         0.007204     -0.002688      0.004919
      0.88035     -4.99863      8.30465        -0.030081     -0.029166      0.009497
      2.09086      0.23606      3.41052         0.009181      0.077214      0.200268
      4.92758      1.87726      6.46573        -0.008156     -0.015267      0.018588
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16918050 eV

  ML energy  without entropy=     -320.16918050  ML energy(sigma->0) =     -320.16918050

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.40836983 E(eV): -.32016918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      280  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.52871   -15.02204   -14.02331     0.07474    -1.47466    -0.38235
  in kB     -30.92277   -29.91382   -27.92501     0.14884    -2.93653    -0.76139
  external pressure =      -29.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.59 kB
  Total+kin.   -30.923     -29.913     -27.925       0.149      -2.937      -0.761
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12527      0.22783      6.49275         0.025587      0.042292     -0.183347
      0.34005     -4.01581      4.78935         0.014249      1.127145      0.094449
      1.07702     -2.67426      4.79563        -1.043960     -2.326028     -0.053790
      0.27723     -1.99118      5.14247         0.090531     -0.081961     -0.057919
      1.40934     -2.48457      3.75876        -0.079215     -0.164792      0.083820
      1.90167     -2.72291      5.52533        -0.167264     -0.154299     -0.048799
     -5.02536     -1.76268      9.71736         0.006674      0.024202      0.007129
     -4.20448     -3.37769      7.78818        -0.003641      0.008075     -0.009113
     -3.33893     -0.86243      7.87356        -0.012538      0.020538      0.009759
     -1.75649      0.13368      9.79164         0.011480      0.008672      0.000345
     -1.74346      1.34619      2.42618         0.007051      0.012587      0.003633
     -1.72057      1.12529      7.34855        -0.030163      0.037055      0.030041
     -1.04331      1.89656      4.89497        -0.004634     -0.009331     -0.002261
     -0.79013      3.52041      6.96787        -0.040602     -0.004933      0.005389
     -0.74007     -1.34030      7.78373        -0.009483     -0.023170     -0.021031
     -0.52577     -1.04412     11.90058         0.007882      0.004096      0.001772
     -4.38753      2.00141      9.65578         0.975502      0.786990      0.020341
      0.72669     -3.49351      7.68520         0.018889      0.002349     -0.077003
      0.84637      5.57005      6.65774         0.004732     -0.010045     -0.007249
      0.77310      1.10535      3.06378         0.006215      0.036484     -0.125412
      0.87963     -1.86757      9.83237        -0.009694     -0.003279     -0.002510
      0.87845      1.42994      6.70203        -0.010164      0.031866      0.109556
      1.47946     -4.91887      9.80367         0.009882      0.014145     -0.004106
      1.92730     -1.15108      7.52934        -0.010602     -0.043134     -0.063119
      1.96650     -0.44946      4.85707         0.112578      0.530519      0.081391
     -2.08961      1.05908     12.22147         0.014502      0.033395     -0.039602
     -5.85275     -1.32734      7.24051         0.003424      0.009832      0.001414
     -1.75196      5.95207      7.17317        -0.027207     -0.048543      0.086628
     -0.58605     -5.67448      8.26316         0.024132      0.078284     -0.227444
      3.69831      0.89863      6.62133         0.030061      0.019455      0.113381
      4.54380      3.39233      6.99066         0.012457      0.009524      0.002173
     -4.60366     -1.84081      8.14834        -0.005107     -0.012154      0.010343
     -1.87192     -0.25031      8.20102         0.010018      0.005370      0.000472
     -1.86732     -0.30664     11.36339        -0.000922     -0.006217      0.006264
     -0.66527      5.03239      6.38741        -0.036224      0.031384      0.043409
     -0.60391      1.96069      6.47188         0.044539     -0.013189     -0.005509
     -0.56427      1.96672      3.34150         0.058389     -0.031217     -0.011428
      0.73214     -1.93415      8.22393         0.024265      0.027344     -0.004304
      0.75678     -1.94243     11.43909         0.007204     -0.002664      0.004918
      0.88035     -4.99863      8.30465        -0.030001     -0.029020      0.009250
      2.09086      0.23607      3.41055         0.009232      0.077579      0.199410
      4.92758      1.87726      6.46573        -0.008053     -0.015205      0.018660
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17296162 eV

  ML energy  without entropy=     -320.17296162  ML energy(sigma->0) =     -320.17296162

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.40963229 E(eV): -.32017296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      281  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.52167   -15.00625   -14.02256     0.08619    -1.47500    -0.38161
  in kB     -30.90874   -29.88238   -27.92353     0.17163    -2.93721    -0.75991
  external pressure =      -29.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.57 kB
  Total+kin.   -30.909     -29.882     -27.924       0.172      -2.937      -0.760
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12527      0.22784      6.49272         0.025707      0.042730     -0.182562
      0.34006     -4.01538      4.78939         0.011781      1.120987      0.094040
      1.07662     -2.67515      4.79561        -1.038005     -2.314153     -0.053664
      0.27737     -1.99130      5.14238         0.090565     -0.082207     -0.057947
      1.40922     -2.48482      3.75889        -0.079175     -0.165266      0.083568
      1.90142     -2.72315      5.52525        -0.167177     -0.154817     -0.048516
     -5.02536     -1.76267      9.71737         0.006647      0.024206      0.007192
     -4.20448     -3.37769      7.78818        -0.003655      0.008065     -0.009109
     -3.33893     -0.86242      7.87356        -0.012520      0.020432      0.009711
     -1.75648      0.13368      9.79164         0.011576      0.008562      0.000347
     -1.74346      1.34619      2.42618         0.007076      0.012582      0.003640
     -1.72058      1.12530      7.34855        -0.030086      0.037057      0.029992
     -1.04331      1.89655      4.89497        -0.004548     -0.009431     -0.002273
     -0.79014      3.52041      6.96787        -0.040668     -0.004880      0.005366
     -0.74007     -1.34031      7.78372        -0.009509     -0.023146     -0.021038
     -0.52576     -1.04412     11.90058         0.007868      0.004105      0.001771
     -4.38725      2.00163      9.65579         0.972691      0.783499      0.020401
      0.72669     -3.49351      7.68518         0.018989      0.002411     -0.076982
      0.84637      5.57005      6.65773         0.004711     -0.010105     -0.007204
      0.77310      1.10536      3.06375         0.006312      0.036414     -0.125450
      0.87963     -1.86757      9.83237        -0.009703     -0.003283     -0.002533
      0.87845      1.42995      6.70206        -0.010117      0.031823      0.109655
      1.47946     -4.91887      9.80367         0.009813      0.014124     -0.004095
      1.92730     -1.15110      7.52932        -0.010647     -0.043163     -0.063442
      1.96653     -0.44930      4.85709         0.111735      0.528519      0.081415
     -2.08961      1.05909     12.22146         0.014583      0.033432     -0.039553
     -5.85275     -1.32734      7.24051         0.003425      0.009824      0.001406
     -1.75197      5.95205      7.17319        -0.027240     -0.048664      0.087058
     -0.58604     -5.67446      8.26309         0.023935      0.078157     -0.227458
      3.69832      0.89864      6.62136         0.030021      0.019426      0.113497
      4.54380      3.39233      6.99066         0.012474      0.009512      0.002178
     -4.60366     -1.84082      8.14834        -0.005112     -0.012067      0.010415
     -1.87191     -0.25031      8.20102         0.009947      0.005557      0.000521
     -1.86732     -0.30664     11.36339        -0.001005     -0.006019      0.006176
     -0.66528      5.03239      6.38742        -0.036343      0.031476      0.043524
     -0.60391      1.96069      6.47188         0.044407     -0.013094     -0.005356
     -0.56427      1.96672      3.34150         0.058386     -0.031182     -0.011469
      0.73214     -1.93415      8.22393         0.024244      0.027285     -0.004411
      0.75678     -1.94243     11.43910         0.007204     -0.002641      0.004918
      0.88034     -4.99864      8.30466        -0.029919     -0.028870      0.008999
      2.09086      0.23609      3.41058         0.009282      0.077944      0.198540
      4.92758      1.87725      6.46573        -0.007949     -0.015141      0.018732
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17672429 eV

  ML energy  without entropy=     -320.17672429  ML energy(sigma->0) =     -320.17672429

      MLFF:  cpu time      0.0100: real time      0.0187
     LOOP+:  cpu time      0.0100: real time      0.0187

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.41089521 E(eV): -.32017672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      282  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.51446   -14.99016   -14.02179     0.09785    -1.47533    -0.38085
  in kB     -30.89439   -29.85034   -27.92199     0.19485    -2.93787    -0.75841
  external pressure =      -29.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.56 kB
  Total+kin.   -30.894     -29.850     -27.922       0.195      -2.938      -0.758
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12528      0.22785      6.49269         0.025827      0.043167     -0.181766
      0.34007     -4.01494      4.78942         0.009293      1.114708      0.093628
      1.07622     -2.67605      4.79559        -1.031939     -2.302056     -0.053536
      0.27751     -1.99143      5.14229         0.090593     -0.082442     -0.057972
      1.40909     -2.48508      3.75902        -0.079127     -0.165733      0.083304
      1.90116     -2.72339      5.52518        -0.167075     -0.155332     -0.048224
     -5.02536     -1.76266      9.71737         0.006620      0.024209      0.007257
     -4.20449     -3.37769      7.78817        -0.003668      0.008055     -0.009104
     -3.33893     -0.86242      7.87356        -0.012502      0.020326      0.009663
     -1.75648      0.13368      9.79164         0.011673      0.008452      0.000349
     -1.74346      1.34620      2.42618         0.007100      0.012577      0.003647
     -1.72059      1.12531      7.34856        -0.030007      0.037057      0.029942
     -1.04331      1.89655      4.89497        -0.004461     -0.009532     -0.002285
     -0.79015      3.52041      6.96787        -0.040733     -0.004826      0.005343
     -0.74007     -1.34031      7.78371        -0.009536     -0.023121     -0.021044
     -0.52576     -1.04412     11.90058         0.007853      0.004114      0.001769
     -4.38696      2.00186      9.65580         0.969783      0.779905      0.020458
      0.72670     -3.49351      7.68516         0.019089      0.002473     -0.076958
      0.84637      5.57005      6.65773         0.004689     -0.010166     -0.007160
      0.77311      1.10537      3.06371         0.006410      0.036343     -0.125485
      0.87962     -1.86757      9.83237        -0.009712     -0.003287     -0.002555
      0.87845      1.42996      6.70209        -0.010069      0.031779      0.109753
      1.47946     -4.91887      9.80367         0.009742      0.014101     -0.004085
      1.92730     -1.15111      7.52930        -0.010692     -0.043190     -0.063765
      1.96656     -0.44915      4.85712         0.110886      0.526500      0.081436
     -2.08960      1.05910     12.22145         0.014664      0.033467     -0.039502
     -5.85275     -1.32734      7.24051         0.003426      0.009816      0.001398
     -1.75198      5.95204      7.17322        -0.027272     -0.048785      0.087489
     -0.58604     -5.67444      8.26302         0.023736      0.078027     -0.227468
      3.69833      0.89864      6.62139         0.029979      0.019397      0.113611
      4.54381      3.39233      6.99066         0.012490      0.009499      0.002183
     -4.60366     -1.84082      8.14834        -0.005118     -0.011979      0.010488
     -1.87191     -0.25031      8.20102         0.009876      0.005745      0.000569
     -1.86732     -0.30664     11.36339        -0.001088     -0.005819      0.006088
     -0.66529      5.03240      6.38743        -0.036463      0.031567      0.043640
     -0.60390      1.96069      6.47188         0.044273     -0.012997     -0.005200
     -0.56426      1.96671      3.34150         0.058381     -0.031145     -0.011509
      0.73215     -1.93414      8.22393         0.024222      0.027224     -0.004519
      0.75678     -1.94243     11.43910         0.007204     -0.002617      0.004917
      0.88034     -4.99864      8.30466        -0.029835     -0.028717      0.008744
      2.09086      0.23610      3.41061         0.009332      0.078307      0.197657
      4.92757      1.87725      6.46574        -0.007844     -0.015076      0.018805
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18046819 eV

  ML energy  without entropy=     -320.18046819  ML energy(sigma->0) =     -320.18046819

      MLFF:  cpu time      0.0112: real time      0.0124
     LOOP+:  cpu time      0.0112: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.41215861 E(eV): -.32018047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      283  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.50709   -14.97377   -14.02098     0.10972    -1.47566    -0.38009
  in kB     -30.87971   -29.81770   -27.92038     0.21849    -2.93852    -0.75689
  external pressure =      -29.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.54 kB
  Total+kin.   -30.880     -29.817     -27.920       0.219      -2.939      -0.757
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12528      0.22785      6.49266         0.025946      0.043606     -0.180957
      0.34007     -4.01451      4.78946         0.006784      1.108307      0.093213
      1.07582     -2.67695      4.79557        -1.025764     -2.289737     -0.053407
      0.27765     -1.99156      5.14220         0.090613     -0.082667     -0.057992
      1.40897     -2.48533      3.75915        -0.079070     -0.166191      0.083027
      1.90090     -2.72363      5.52510        -0.166958     -0.155842     -0.047922
     -5.02536     -1.76266      9.71737         0.006593      0.024212      0.007322
     -4.20449     -3.37768      7.78817        -0.003682      0.008045     -0.009098
     -3.33894     -0.86241      7.87356        -0.012483      0.020219      0.009615
     -1.75648      0.13369      9.79164         0.011769      0.008340      0.000350
     -1.74345      1.34620      2.42618         0.007125      0.012571      0.003654
     -1.72060      1.12533      7.34857        -0.029927      0.037056      0.029891
     -1.04331      1.89655      4.89497        -0.004374     -0.009633     -0.002297
     -0.79017      3.52041      6.96787        -0.040797     -0.004771      0.005318
     -0.74008     -1.34032      7.78371        -0.009563     -0.023095     -0.021048
     -0.52576     -1.04412     11.90058         0.007838      0.004123      0.001768
     -4.38668      2.00209      9.65580         0.966778      0.776206      0.020512
      0.72670     -3.49350      7.68514         0.019190      0.002535     -0.076930
      0.84638      5.57005      6.65773         0.004667     -0.010226     -0.007114
      0.77311      1.10539      3.06367         0.006509      0.036270     -0.125516
      0.87962     -1.86757      9.83237        -0.009721     -0.003290     -0.002579
      0.87844      1.42997      6.70212        -0.010020      0.031735      0.109848
      1.47947     -4.91886      9.80367         0.009670      0.014078     -0.004074
      1.92729     -1.15112      7.52928        -0.010736     -0.043215     -0.064088
      1.96659     -0.44900      4.85714         0.110032      0.524460      0.081454
     -2.08960      1.05911     12.22144         0.014745      0.033502     -0.039449
     -5.85275     -1.32733      7.24051         0.003427      0.009808      0.001389
     -1.75198      5.95202      7.17324        -0.027303     -0.048904      0.087920
     -0.58603     -5.67442      8.26296         0.023535      0.077894     -0.227472
      3.69834      0.89865      6.62143         0.029935      0.019367      0.113723
      4.54381      3.39233      6.99066         0.012506      0.009487      0.002188
     -4.60366     -1.84082      8.14835        -0.005123     -0.011890      0.010560
     -1.87191     -0.25031      8.20102         0.009804      0.005934      0.000618
     -1.86732     -0.30664     11.36339        -0.001171     -0.005619      0.005999
     -0.66529      5.03240      6.38743        -0.036583      0.031659      0.043757
     -0.60389      1.96069      6.47188         0.044136     -0.012898     -0.005042
     -0.56425      1.96671      3.34150         0.058374     -0.031106     -0.011550
      0.73215     -1.93414      8.22393         0.024198      0.027162     -0.004629
      0.75678     -1.94243     11.43910         0.007204     -0.002592      0.004916
      0.88033     -4.99865      8.30466        -0.029749     -0.028560      0.008487
      2.09087      0.23611      3.41065         0.009381      0.078670      0.196761
      4.92757      1.87725      6.46574        -0.007737     -0.015009      0.018877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18419301 eV

  ML energy  without entropy=     -320.18419301  ML energy(sigma->0) =     -320.18419301

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.41342253 E(eV): -.32018419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      284  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.49955   -14.95708   -14.02014     0.12181    -1.47598    -0.37932
  in kB     -30.86470   -29.78446   -27.91871     0.24256    -2.93916    -0.75535
  external pressure =      -29.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.52 kB
  Total+kin.   -30.865     -29.784     -27.919       0.243      -2.939      -0.755
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12529      0.22786      6.49263         0.026064      0.044045     -0.180137
      0.34007     -4.01408      4.78950         0.004255      1.101786      0.092795
      1.07542     -2.67784      4.79555        -1.019478     -2.277198     -0.053277
      0.27779     -1.99169      5.14211         0.090627     -0.082881     -0.058007
      1.40885     -2.48559      3.75928        -0.079004     -0.166642      0.082737
      1.90064     -2.72387      5.52503        -0.166825     -0.156347     -0.047610
     -5.02535     -1.76265      9.71737         0.006565      0.024215      0.007387
     -4.20449     -3.37768      7.78817        -0.003696      0.008035     -0.009093
     -3.33894     -0.86241      7.87357        -0.012464      0.020113      0.009567
     -1.75647      0.13369      9.79164         0.011864      0.008228      0.000352
     -1.74345      1.34620      2.42618         0.007149      0.012565      0.003661
     -1.72061      1.12534      7.34858        -0.029845      0.037054      0.029838
     -1.04331      1.89654      4.89497        -0.004284     -0.009735     -0.002309
     -0.79018      3.52041      6.96788        -0.040860     -0.004716      0.005293
     -0.74008     -1.34033      7.78370        -0.009590     -0.023067     -0.021052
     -0.52576     -1.04412     11.90058         0.007823      0.004131      0.001766
     -4.38640      2.00232      9.65581         0.963673      0.772402      0.020563
      0.72671     -3.49350      7.68511         0.019290      0.002597     -0.076897
      0.84638      5.57004      6.65773         0.004645     -0.010287     -0.007069
      0.77311      1.10540      3.06364         0.006609      0.036196     -0.125545
      0.87962     -1.86758      9.83237        -0.009729     -0.003294     -0.002602
      0.87844      1.42998      6.70216        -0.009969      0.031689      0.109942
      1.47947     -4.91886      9.80367         0.009597      0.014054     -0.004063
      1.92729     -1.15114      7.52926        -0.010781     -0.043238     -0.064412
      1.96663     -0.44884      4.85716         0.109174      0.522399      0.081469
     -2.08959      1.05912     12.22142         0.014826      0.033535     -0.039395
     -5.85275     -1.32733      7.24051         0.003428      0.009800      0.001380
     -1.75199      5.95201      7.17327        -0.027333     -0.049023      0.088352
     -0.58602     -5.67439      8.26289         0.023331      0.077759     -0.227470
      3.69835      0.89865      6.62146         0.029890      0.019336      0.113833
      4.54381      3.39234      6.99066         0.012523      0.009474      0.002193
     -4.60366     -1.84082      8.14835        -0.005128     -0.011799      0.010633
     -1.87191     -0.25031      8.20102         0.009732      0.006124      0.000666
     -1.86732     -0.30664     11.36339        -0.001255     -0.005418      0.005909
     -0.66530      5.03241      6.38744        -0.036704      0.031750      0.043873
     -0.60388      1.96069      6.47188         0.043997     -0.012799     -0.004883
     -0.56424      1.96670      3.34149         0.058365     -0.031066     -0.011591
      0.73216     -1.93414      8.22393         0.024174      0.027099     -0.004741
      0.75678     -1.94243     11.43910         0.007204     -0.002567      0.004915
      0.88033     -4.99865      8.30466        -0.029660     -0.028400      0.008226
      2.09087      0.23612      3.41068         0.009429      0.079032      0.195852
      4.92757      1.87725      6.46574        -0.007628     -0.014942      0.018949
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18789841 eV

  ML energy  without entropy=     -320.18789841  ML energy(sigma->0) =     -320.18789841

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.41468698 E(eV): -.32018790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      285  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.49185   -14.94009   -14.01927     0.13411    -1.47629    -0.37854
  in kB     -30.84936   -29.75063   -27.91698     0.26706    -2.93977    -0.75380
  external pressure =      -29.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.51 kB
  Total+kin.   -30.849     -29.750     -27.917       0.267      -2.940      -0.754
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12529      0.22787      6.49260         0.026181      0.044484     -0.179305
      0.34007     -4.01365      4.78953         0.001708      1.095145      0.092375
      1.07502     -2.67873      4.79553        -1.013084     -2.264437     -0.053144
      0.27793     -1.99182      5.14202         0.090633     -0.083084     -0.058019
      1.40872     -2.48585      3.75941        -0.078930     -0.167084      0.082434
      1.90037     -2.72412      5.52495        -0.166676     -0.156848     -0.047289
     -5.02535     -1.76264      9.71737         0.006537      0.024217      0.007453
     -4.20449     -3.37768      7.78817        -0.003709      0.008024     -0.009086
     -3.33894     -0.86240      7.87357        -0.012445      0.020006      0.009519
     -1.75647      0.13369      9.79164         0.011959      0.008114      0.000354
     -1.74345      1.34621      2.42619         0.007174      0.012558      0.003667
     -1.72062      1.12535      7.34859        -0.029763      0.037051      0.029784
     -1.04331      1.89654      4.89497        -0.004194     -0.009837     -0.002321
     -0.79019      3.52041      6.96788        -0.040923     -0.004660      0.005267
     -0.74008     -1.34033      7.78369        -0.009617     -0.023038     -0.021054
     -0.52575     -1.04412     11.90058         0.007806      0.004140      0.001764
     -4.38611      2.00254      9.65581         0.960469      0.768491      0.020612
      0.72672     -3.49350      7.68509         0.019392      0.002660     -0.076860
      0.84638      5.57004      6.65773         0.004623     -0.010347     -0.007023
      0.77311      1.10541      3.06360         0.006710      0.036121     -0.125571
      0.87962     -1.86758      9.83236        -0.009737     -0.003297     -0.002625
      0.87844      1.42999      6.70219        -0.009918      0.031642      0.110033
      1.47947     -4.91885      9.80367         0.009522      0.014030     -0.004053
      1.92729     -1.15115      7.52924        -0.010825     -0.043259     -0.064736
      1.96666     -0.44869      4.85719         0.108310      0.520319      0.081480
     -2.08959      1.05913     12.22141         0.014908      0.033567     -0.039339
     -5.85275     -1.32733      7.24051         0.003429      0.009791      0.001372
     -1.75200      5.95200      7.17329        -0.027362     -0.049141      0.088785
     -0.58601     -5.67437      8.26282         0.023125      0.077620     -0.227464
      3.69836      0.89866      6.62149         0.029844      0.019304      0.113941
      4.54382      3.39234      6.99066         0.012539      0.009460      0.002198
     -4.60367     -1.84082      8.14835        -0.005132     -0.011707      0.010707
     -1.87191     -0.25031      8.20102         0.009659      0.006314      0.000714
     -1.86732     -0.30665     11.36339        -0.001338     -0.005215      0.005820
     -0.66530      5.03241      6.38745        -0.036824      0.031840      0.043991
     -0.60388      1.96068      6.47188         0.043855     -0.012698     -0.004722
     -0.56423      1.96670      3.34149         0.058355     -0.031025     -0.011631
      0.73216     -1.93413      8.22393         0.024148      0.027034     -0.004854
      0.75679     -1.94243     11.43910         0.007203     -0.002541      0.004913
      0.88032     -4.99866      8.30466        -0.029569     -0.028236      0.007961
      2.09087      0.23614      3.41071         0.009477      0.079393      0.194931
      4.92757      1.87724      6.46575        -0.007519     -0.014872      0.019022
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19158408 eV

  ML energy  without entropy=     -320.19158408  ML energy(sigma->0) =     -320.19158408

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.41595198 E(eV): -.32019158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      286  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.48398   -14.92279   -14.01837     0.14663    -1.47659    -0.37775
  in kB     -30.83368   -29.71618   -27.91518     0.29198    -2.94038    -0.75222
  external pressure =      -29.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.49 kB
  Total+kin.   -30.834     -29.716     -27.915       0.292      -2.940      -0.752
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12530      0.22788      6.49256         0.026298      0.044923     -0.178460
      0.34008     -4.01321      4.78957        -0.000858      1.088383      0.091952
      1.07462     -2.67963      4.79551        -1.006579     -2.251454     -0.053010
      0.27807     -1.99195      5.14192         0.090633     -0.083276     -0.058026
      1.40860     -2.48612      3.75954        -0.078846     -0.167517      0.082117
      1.90011     -2.72437      5.52488        -0.166511     -0.157345     -0.046958
     -5.02535     -1.76264      9.71738         0.006509      0.024219      0.007519
     -4.20449     -3.37768      7.78816        -0.003723      0.008013     -0.009079
     -3.33895     -0.86239      7.87357        -0.012425      0.019900      0.009471
     -1.75647      0.13369      9.79164         0.012054      0.008000      0.000356
     -1.74345      1.34621      2.42619         0.007198      0.012552      0.003674
     -1.72063      1.12536      7.34860        -0.029679      0.037046      0.029729
     -1.04331      1.89654      4.89497        -0.004102     -0.009939     -0.002333
     -0.79020      3.52040      6.96788        -0.040985     -0.004604      0.005240
     -0.74008     -1.34034      7.78369        -0.009645     -0.023007     -0.021054
     -0.52575     -1.04412     11.90058         0.007790      0.004149      0.001762
     -4.38583      2.00277      9.65582         0.957164      0.764472      0.020658
      0.72672     -3.49350      7.68507         0.019493      0.002723     -0.076819
      0.84638      5.57004      6.65772         0.004601     -0.010406     -0.006977
      0.77311      1.10542      3.06356         0.006811      0.036044     -0.125595
      0.87961     -1.86758      9.83236        -0.009745     -0.003300     -0.002649
      0.87843      1.43000      6.70222        -0.009866      0.031594      0.110122
      1.47947     -4.91885      9.80367         0.009446      0.014004     -0.004042
      1.92729     -1.15116      7.52922        -0.010869     -0.043278     -0.065060
      1.96669     -0.44853      4.85721         0.107442      0.518219      0.081489
     -2.08959      1.05914     12.22140         0.014989      0.033598     -0.039281
     -5.85275     -1.32733      7.24051         0.003429      0.009782      0.001363
     -1.75201      5.95198      7.17332        -0.027390     -0.049258      0.089219
     -0.58601     -5.67435      8.26276         0.022916      0.077479     -0.227453
      3.69837      0.89866      6.62153         0.029796      0.019271      0.114046
      4.54382      3.39234      6.99066         0.012555      0.009446      0.002203
     -4.60367     -1.84083      8.14835        -0.005136     -0.011614      0.010781
     -1.87191     -0.25030      8.20102         0.009586      0.006505      0.000762
     -1.86732     -0.30665     11.36340        -0.001422     -0.005012      0.005730
     -0.66531      5.03242      6.38746        -0.036945      0.031931      0.044109
     -0.60387      1.96068      6.47188         0.043710     -0.012596     -0.004559
     -0.56422      1.96669      3.34149         0.058343     -0.030982     -0.011672
      0.73216     -1.93413      8.22393         0.024121      0.026967     -0.004968
      0.75679     -1.94243     11.43910         0.007202     -0.002515      0.004911
      0.88032     -4.99866      8.30466        -0.029476     -0.028069      0.007694
      2.09087      0.23615      3.41075         0.009525      0.079754      0.193996
      4.92757      1.87724      6.46575        -0.007408     -0.014802      0.019095
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19524968 eV

  ML energy  without entropy=     -320.19524968  ML energy(sigma->0) =     -320.19524968

      MLFF:  cpu time      0.0100: real time      0.0178
     LOOP+:  cpu time      0.0100: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.41721756 E(eV): -.32019525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      287  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.47594   -14.90519   -14.01744     0.15936    -1.47689    -0.37695
  in kB     -30.81768   -29.68113   -27.91332     0.31734    -2.94097    -0.75063
  external pressure =      -29.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.47 kB
  Total+kin.   -30.818     -29.681     -27.913       0.318      -2.941      -0.751
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12530      0.22788      6.49253         0.026413      0.045363     -0.177603
      0.34008     -4.01278      4.78961        -0.003443      1.081501      0.091526
      1.07422     -2.68052      4.79549        -0.999964     -2.238249     -0.052875
      0.27822     -1.99208      5.14183         0.090625     -0.083456     -0.058028
      1.40847     -2.48638      3.75967        -0.078753     -0.167942      0.081787
      1.89985     -2.72462      5.52480        -0.166329     -0.157837     -0.046617
     -5.02535     -1.76263      9.71738         0.006480      0.024221      0.007585
     -4.20449     -3.37767      7.78816        -0.003737      0.008002     -0.009072
     -3.33895     -0.86239      7.87358        -0.012405      0.019793      0.009423
     -1.75646      0.13370      9.79164         0.012149      0.007884      0.000357
     -1.74345      1.34621      2.42619         0.007223      0.012544      0.003680
     -1.72064      1.12537      7.34861        -0.029593      0.037039      0.029672
     -1.04332      1.89654      4.89497        -0.004009     -0.010041     -0.002345
     -0.79021      3.52040      6.96788        -0.041046     -0.004547      0.005212
     -0.74009     -1.34035      7.78368        -0.009672     -0.022974     -0.021054
     -0.52575     -1.04412     11.90058         0.007773      0.004158      0.001760
     -4.38555      2.00300      9.65583         0.953759      0.760346      0.020700
      0.72673     -3.49350      7.68505         0.019594      0.002787     -0.076774
      0.84638      5.57003      6.65772         0.004578     -0.010466     -0.006930
      0.77311      1.10543      3.06353         0.006913      0.035965     -0.125615
      0.87961     -1.86758      9.83236        -0.009752     -0.003303     -0.002673
      0.87843      1.43001      6.70225        -0.009813      0.031544      0.110210
      1.47948     -4.91884      9.80366         0.009368      0.013977     -0.004032
      1.92728     -1.15117      7.52920        -0.010913     -0.043295     -0.065384
      1.96672     -0.44838      4.85724         0.106570      0.516099      0.081495
     -2.08958      1.05915     12.22139         0.015071      0.033628     -0.039222
     -5.85275     -1.32732      7.24051         0.003430      0.009773      0.001355
     -1.75202      5.95197      7.17335        -0.027418     -0.049374      0.089653
     -0.58600     -5.67432      8.26269         0.022706      0.077334     -0.227436
      3.69838      0.89867      6.62156         0.029746      0.019238      0.114149
      4.54382      3.39235      6.99066         0.012570      0.009432      0.002208
     -4.60367     -1.84083      8.14835        -0.005140     -0.011520      0.010855
     -1.87190     -0.25030      8.20102         0.009512      0.006697      0.000810
     -1.86732     -0.30665     11.36340        -0.001506     -0.004808      0.005639
     -0.66532      5.03242      6.38746        -0.037067      0.032021      0.044227
     -0.60386      1.96068      6.47188         0.043563     -0.012493     -0.004395
     -0.56421      1.96668      3.34149         0.058329     -0.030938     -0.011714
      0.73217     -1.93412      8.22393         0.024094      0.026900     -0.005084
      0.75679     -1.94243     11.43910         0.007201     -0.002488      0.004908
      0.88031     -4.99867      8.30466        -0.029380     -0.027898      0.007422
      2.09087      0.23616      3.41078         0.009572      0.080113      0.193048
      4.92757      1.87724      6.46575        -0.007295     -0.014730      0.019167
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19889490 eV

  ML energy  without entropy=     -320.19889490  ML energy(sigma->0) =     -320.19889490

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.41848375 E(eV): -.32019889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      288  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.46773   -14.88728   -14.01647     0.17232    -1.47717    -0.37614
  in kB     -30.80133   -29.64548   -27.91140     0.34314    -2.94154    -0.74902
  external pressure =      -29.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.45 kB
  Total+kin.   -30.801     -29.645     -27.911       0.343      -2.942      -0.749
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12531      0.22789      6.49250         0.026528      0.045803     -0.176733
      0.34007     -4.01235      4.78964        -0.006045      1.074499      0.091098
      1.07382     -2.68141      4.79546        -0.993239     -2.224822     -0.052738
      0.27836     -1.99221      5.14174         0.090610     -0.083625     -0.058026
      1.40835     -2.48665      3.75980        -0.078651     -0.168357      0.081444
      1.89958     -2.72487      5.52473        -0.166132     -0.158324     -0.046266
     -5.02535     -1.76262      9.71738         0.006450      0.024223      0.007653
     -4.20449     -3.37767      7.78816        -0.003751      0.007990     -0.009064
     -3.33895     -0.86238      7.87358        -0.012385      0.019686      0.009376
     -1.75646      0.13370      9.79164         0.012242      0.007768      0.000359
     -1.74344      1.34622      2.42619         0.007248      0.012537      0.003687
     -1.72065      1.12538      7.34862        -0.029507      0.037032      0.029615
     -1.04332      1.89653      4.89497        -0.003915     -0.010144     -0.002357
     -0.79023      3.52040      6.96788        -0.041106     -0.004490      0.005183
     -0.74009     -1.34035      7.78368        -0.009701     -0.022941     -0.021052
     -0.52575     -1.04411     11.90058         0.007755      0.004168      0.001758
     -4.38526      2.00323      9.65583         0.950251      0.756110      0.020740
      0.72673     -3.49350      7.68502         0.019696      0.002850     -0.076725
      0.84638      5.57003      6.65772         0.004555     -0.010525     -0.006884
      0.77312      1.10544      3.06349         0.007017      0.035886     -0.125632
      0.87961     -1.86758      9.83236        -0.009759     -0.003306     -0.002697
      0.87843      1.43002      6.70229        -0.009759      0.031494      0.110295
      1.47948     -4.91884      9.80366         0.009288      0.013950     -0.004021
      1.92728     -1.15119      7.52918        -0.010957     -0.043310     -0.065708
      1.96675     -0.44823      4.85726         0.105692      0.513959      0.081498
     -2.08958      1.05916     12.22138         0.015153      0.033656     -0.039161
     -5.85274     -1.32732      7.24051         0.003431      0.009764      0.001346
     -1.75202      5.95195      7.17337        -0.027444     -0.049488      0.090088
     -0.58599     -5.67430      8.26262         0.022493      0.077187     -0.227414
      3.69838      0.89868      6.62160         0.029695      0.019204      0.114250
      4.54383      3.39235      6.99066         0.012586      0.009418      0.002213
     -4.60367     -1.84083      8.14835        -0.005144     -0.011425      0.010929
     -1.87190     -0.25030      8.20102         0.009438      0.006889      0.000857
     -1.86732     -0.30665     11.36340        -0.001590     -0.004603      0.005548
     -0.66532      5.03243      6.38747        -0.037188      0.032110      0.044346
     -0.60385      1.96068      6.47188         0.043412     -0.012388     -0.004228
     -0.56420      1.96668      3.34149         0.058313     -0.030891     -0.011755
      0.73217     -1.93412      8.22393         0.024065      0.026830     -0.005202
      0.75679     -1.94244     11.43910         0.007200     -0.002461      0.004906
      0.88031     -4.99867      8.30467        -0.029282     -0.027724      0.007148
      2.09087      0.23618      3.41081         0.009618      0.080471      0.192087
      4.92757      1.87724      6.46576        -0.007181     -0.014657      0.019240
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20251941 eV

  ML energy  without entropy=     -320.20251941  ML energy(sigma->0) =     -320.20251941

      MLFF:  cpu time      0.0101: real time      0.0192
     LOOP+:  cpu time      0.0101: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.41975056 E(eV): -.32020252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      289  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.45935   -14.86907   -14.01547     0.18549    -1.47745    -0.37532
  in kB     -30.78465   -29.60921   -27.90941     0.36937    -2.94209    -0.74739
  external pressure =      -29.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.43 kB
  Total+kin.   -30.785     -29.609     -27.909       0.370      -2.942      -0.747
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12531      0.22790      6.49247         0.026642      0.046244     -0.175851
      0.34007     -4.01192      4.78968        -0.008664      1.067378      0.090667
      1.07342     -2.68230      4.79544        -0.986405     -2.211175     -0.052600
      0.27851     -1.99234      5.14165         0.090588     -0.083781     -0.058020
      1.40822     -2.48692      3.75993        -0.078539     -0.168764      0.081087
      1.89932     -2.72512      5.52466        -0.165917     -0.158806     -0.045905
     -5.02535     -1.76261      9.71738         0.006420      0.024224      0.007720
     -4.20449     -3.37767      7.78815        -0.003766      0.007978     -0.009056
     -3.33896     -0.86238      7.87358        -0.012364      0.019579      0.009328
     -1.75645      0.13370      9.79164         0.012336      0.007650      0.000361
     -1.74344      1.34622      2.42619         0.007273      0.012528      0.003693
     -1.72065      1.12539      7.34863        -0.029419      0.037022      0.029556
     -1.04332      1.89653      4.89497        -0.003820     -0.010247     -0.002369
     -0.79024      3.52040      6.96788        -0.041165     -0.004432      0.005153
     -0.74009     -1.34036      7.78367        -0.009729     -0.022905     -0.021048
     -0.52574     -1.04411     11.90058         0.007737      0.004177      0.001755
     -4.38498      2.00345      9.65584         0.946640      0.751763      0.020778
      0.72674     -3.49350      7.68500         0.019798      0.002914     -0.076671
      0.84638      5.57003      6.65772         0.004532     -0.010584     -0.006837
      0.77312      1.10545      3.06345         0.007121      0.035804     -0.125646
      0.87960     -1.86758      9.83236        -0.009765     -0.003309     -0.002721
      0.87843      1.43003      6.70232        -0.009704      0.031442      0.110378
      1.47948     -4.91884      9.80366         0.009207      0.013921     -0.004011
      1.92728     -1.15120      7.52916        -0.011000     -0.043322     -0.066032
      1.96679     -0.44807      4.85728         0.104810      0.511799      0.081497
     -2.08957      1.05917     12.22137         0.015234      0.033684     -0.039098
     -5.85274     -1.32732      7.24051         0.003432      0.009754      0.001337
     -1.75203      5.95194      7.17340        -0.027470     -0.049602      0.090523
     -0.58599     -5.67428      8.26255         0.022277      0.077036     -0.227387
      3.69839      0.89868      6.62163         0.029642      0.019169      0.114349
      4.54383      3.39235      6.99066         0.012601      0.009403      0.002217
     -4.60367     -1.84083      8.14836        -0.005148     -0.011329      0.011004
     -1.87190     -0.25030      8.20102         0.009363      0.007082      0.000904
     -1.86732     -0.30665     11.36340        -0.001674     -0.004397      0.005457
     -0.66533      5.03243      6.38748        -0.037310      0.032199      0.044466
     -0.60385      1.96068      6.47187         0.043259     -0.012282     -0.004060
     -0.56419      1.96667      3.34148         0.058295     -0.030844     -0.011796
      0.73218     -1.93411      8.22392         0.024035      0.026759     -0.005321
      0.75679     -1.94244     11.43910         0.007198     -0.002433      0.004903
      0.88030     -4.99868      8.30467        -0.029181     -0.027546      0.006869
      2.09088      0.23619      3.41084         0.009664      0.080828      0.191112
      4.92756      1.87723      6.46576        -0.007066     -0.014583      0.019313
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20612288 eV

  ML energy  without entropy=     -320.20612288  ML energy(sigma->0) =     -320.20612288

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.42101802 E(eV): -.32020612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      290  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.45081   -14.85055   -14.01444     0.19888    -1.47772    -0.37450
  in kB     -30.76763   -29.57232   -27.90735     0.39603    -2.94263    -0.74575
  external pressure =      -29.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.42 kB
  Total+kin.   -30.768     -29.572     -27.907       0.396      -2.943      -0.746
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12532      0.22791      6.49244         0.026755      0.046685     -0.174956
      0.34007     -4.01149      4.78972        -0.011301      1.060137      0.090234
      1.07302     -2.68319      4.79542        -0.979461     -2.197305     -0.052460
      0.27865     -1.99248      5.14155         0.090559     -0.083925     -0.058008
      1.40810     -2.48719      3.76006        -0.078418     -0.169161      0.080715
      1.89905     -2.72537      5.52458        -0.165686     -0.159283     -0.045533
     -5.02534     -1.76261      9.71739         0.006389      0.024225      0.007788
     -4.20449     -3.37767      7.78815        -0.003780      0.007966     -0.009047
     -3.33896     -0.86237      7.87358        -0.012343      0.019472      0.009281
     -1.75645      0.13370      9.79164         0.012429      0.007532      0.000362
     -1.74344      1.34623      2.42619         0.007298      0.012520      0.003699
     -1.72066      1.12540      7.34863        -0.029329      0.037012      0.029496
     -1.04332      1.89653      4.89497        -0.003723     -0.010351     -0.002381
     -0.79025      3.52040      6.96789        -0.041223     -0.004373      0.005122
     -0.74010     -1.34037      7.78366        -0.009758     -0.022869     -0.021044
     -0.52574     -1.04411     11.90058         0.007718      0.004186      0.001753
     -4.38469      2.00368      9.65584         0.942926      0.747306      0.020812
      0.72675     -3.49350      7.68498         0.019900      0.002978     -0.076613
      0.84638      5.57002      6.65772         0.004509     -0.010643     -0.006789
      0.77312      1.10546      3.06341         0.007225      0.035721     -0.125658
      0.87960     -1.86758      9.83236        -0.009771     -0.003311     -0.002746
      0.87842      1.43004      6.70235        -0.009647      0.031390      0.110459
      1.47949     -4.91883      9.80366         0.009124      0.013892     -0.004001
      1.92727     -1.15121      7.52915        -0.011044     -0.043333     -0.066356
      1.96682     -0.44792      4.85731         0.103924      0.509619      0.081493
     -2.08957      1.05918     12.22135         0.015316      0.033710     -0.039034
     -5.85274     -1.32731      7.24051         0.003432      0.009745      0.001328
     -1.75204      5.95192      7.17343        -0.027494     -0.049715      0.090959
     -0.58598     -5.67426      8.26249         0.022059      0.076883     -0.227354
      3.69840      0.89869      6.62166         0.029588      0.019133      0.114446
      4.54384      3.39235      6.99066         0.012616      0.009387      0.002222
     -4.60367     -1.84083      8.14836        -0.005151     -0.011231      0.011079
     -1.87190     -0.25030      8.20102         0.009289      0.007276      0.000951
     -1.86732     -0.30665     11.36340        -0.001758     -0.004191      0.005366
     -0.66534      5.03244      6.38749        -0.037432      0.032288      0.044586
     -0.60384      1.96067      6.47187         0.043104     -0.012174     -0.003890
     -0.56418      1.96667      3.34148         0.058276     -0.030794     -0.011838
      0.73218     -1.93411      8.22392         0.024003      0.026687     -0.005442
      0.75679     -1.94244     11.43910         0.007197     -0.002404      0.004899
      0.88030     -4.99868      8.30467        -0.029078     -0.027364      0.006588
      2.09088      0.23621      3.41088         0.009709      0.081184      0.190124
      4.92756      1.87723      6.46576        -0.006949     -0.014507      0.019386
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20970499 eV

  ML energy  without entropy=     -320.20970499  ML energy(sigma->0) =     -320.20970499

      MLFF:  cpu time      0.0106: real time      0.0135
     LOOP+:  cpu time      0.0106: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.42228615 E(eV): -.32020970E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      291  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.44209   -14.83172   -14.01337     0.21249    -1.47799    -0.37366
  in kB     -30.75027   -29.53483   -27.90522     0.42314    -2.94316    -0.74408
  external pressure =      -29.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.40 kB
  Total+kin.   -30.750     -29.534     -27.905       0.423      -2.943      -0.744
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12532      0.22792      6.49241         0.026867      0.047126     -0.174048
      0.34006     -4.01106      4.78975        -0.013953      1.052778      0.089798
      1.07263     -2.68408      4.79540        -0.972407     -2.183214     -0.052318
      0.27880     -1.99261      5.14146         0.090522     -0.084057     -0.057993
      1.40797     -2.48746      3.76019        -0.078287     -0.169548      0.080330
      1.89878     -2.72563      5.52451        -0.165437     -0.159754     -0.045152
     -5.02534     -1.76260      9.71739         0.006358      0.024226      0.007857
     -4.20450     -3.37766      7.78815        -0.003794      0.007953     -0.009037
     -3.33897     -0.86236      7.87359        -0.012321      0.019364      0.009233
     -1.75645      0.13370      9.79164         0.012521      0.007412      0.000364
     -1.74344      1.34623      2.42619         0.007323      0.012511      0.003705
     -1.72067      1.12541      7.34864        -0.029239      0.037000      0.029435
     -1.04332      1.89652      4.89497        -0.003625     -0.010455     -0.002393
     -0.79026      3.52040      6.96789        -0.041281     -0.004314      0.005091
     -0.74010     -1.34037      7.78366        -0.009787     -0.022830     -0.021038
     -0.52574     -1.04411     11.90058         0.007699      0.004196      0.001750
     -4.38440      2.00391      9.65585         0.939107      0.742737      0.020843
      0.72675     -3.49350      7.68495         0.020003      0.003042     -0.076551
      0.84639      5.57002      6.65771         0.004486     -0.010701     -0.006741
      0.77312      1.10547      3.06338         0.007331      0.035637     -0.125666
      0.87960     -1.86758      9.83236        -0.009776     -0.003313     -0.002771
      0.87842      1.43005      6.70239        -0.009590      0.031336      0.110538
      1.47949     -4.91883      9.80366         0.009040      0.013862     -0.003991
      1.92727     -1.15123      7.52912        -0.011087     -0.043341     -0.066681
      1.96685     -0.44776      4.85733         0.103033      0.507419      0.081486
     -2.08956      1.05919     12.22134         0.015398      0.033735     -0.038968
     -5.85274     -1.32731      7.24051         0.003433      0.009735      0.001320
     -1.75205      5.95191      7.17345        -0.027517     -0.049827      0.091396
     -0.58597     -5.67423      8.26242         0.021839      0.076727     -0.227316
      3.69841      0.89869      6.62170         0.029532      0.019096      0.114540
      4.54384      3.39236      6.99066         0.012631      0.009372      0.002227
     -4.60367     -1.84084      8.14836        -0.005154     -0.011132      0.011155
     -1.87190     -0.25030      8.20102         0.009213      0.007470      0.000998
     -1.86732     -0.30665     11.36340        -0.001843     -0.003983      0.005274
     -0.66534      5.03245      6.38749        -0.037555      0.032376      0.044707
     -0.60383      1.96067      6.47187         0.042945     -0.012066     -0.003717
     -0.56417      1.96666      3.34148         0.058254     -0.030743     -0.011879
      0.73218     -1.93410      8.22392         0.023971      0.026613     -0.005565
      0.75679     -1.94244     11.43910         0.007195     -0.002375      0.004896
      0.88029     -4.99868      8.30467        -0.028972     -0.027178      0.006303
      2.09088      0.23622      3.41091         0.009754      0.081539      0.189123
      4.92756      1.87723      6.46577        -0.006831     -0.014429      0.019460
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21326540 eV

  ML energy  without entropy=     -320.21326540  ML energy(sigma->0) =     -320.21326540

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.42355498 E(eV): -.32021327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      292  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.43320   -14.81258   -14.01227     0.22632    -1.47824    -0.37281
  in kB     -30.73257   -29.49671   -27.90303     0.45068    -2.94366    -0.74240
  external pressure =      -29.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.38 kB
  Total+kin.   -30.732     -29.496     -27.903       0.451      -2.944      -0.742
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12533      0.22793      6.49238         0.026979      0.047567     -0.173127
      0.34006     -4.01063      4.78979        -0.016620      1.045301      0.089360
      1.07223     -2.68497      4.79538        -0.965244     -2.168902     -0.052176
      0.27895     -1.99275      5.14137         0.090478     -0.084176     -0.057972
      1.40784     -2.48774      3.76032        -0.078145     -0.169926      0.079931
      1.89851     -2.72589      5.52443        -0.165171     -0.160220     -0.044760
     -5.02534     -1.76259      9.71739         0.006327      0.024227      0.007926
     -4.20450     -3.37766      7.78815        -0.003809      0.007941     -0.009027
     -3.33897     -0.86236      7.87359        -0.012299      0.019257      0.009186
     -1.75644      0.13371      9.79164         0.012613      0.007292      0.000365
     -1.74343      1.34623      2.42619         0.007348      0.012502      0.003711
     -1.72068      1.12542      7.34865        -0.029147      0.036986      0.029372
     -1.04332      1.89652      4.89497        -0.003525     -0.010559     -0.002405
     -0.79028      3.52040      6.96789        -0.041338     -0.004255      0.005058
     -0.74010     -1.34038      7.78365        -0.009816     -0.022790     -0.021030
     -0.52574     -1.04411     11.90058         0.007679      0.004205      0.001747
     -4.38412      2.00413      9.65586         0.935182      0.738054      0.020871
      0.72676     -3.49350      7.68493         0.020105      0.003106     -0.076484
      0.84639      5.57002      6.65771         0.004463     -0.010759     -0.006693
      0.77313      1.10548      3.06334         0.007438      0.035551     -0.125671
      0.87959     -1.86758      9.83236        -0.009782     -0.003316     -0.002796
      0.87842      1.43006      6.70242        -0.009532      0.031282      0.110615
      1.47949     -4.91882      9.80366         0.008954      0.013830     -0.003982
      1.92727     -1.15124      7.52910        -0.011130     -0.043348     -0.067005
      1.96688     -0.44761      4.85736         0.102138      0.505200      0.081476
     -2.08956      1.05920     12.22133         0.015480      0.033759     -0.038901
     -5.85274     -1.32731      7.24051         0.003433      0.009724      0.001311
     -1.75206      5.95189      7.17348        -0.027539     -0.049938      0.091833
     -0.58597     -5.67421      8.26235         0.021617      0.076568     -0.227273
      3.69842      0.89870      6.62173         0.029474      0.019059      0.114632
      4.54384      3.39236      6.99066         0.012645      0.009355      0.002231
     -4.60367     -1.84084      8.14836        -0.005157     -0.011032      0.011230
     -1.87190     -0.25030      8.20102         0.009138      0.007665      0.001044
     -1.86732     -0.30665     11.36340        -0.001927     -0.003775      0.005182
     -0.66535      5.03245      6.38750        -0.037678      0.032464      0.044828
     -0.60382      1.96067      6.47187         0.042784     -0.011956     -0.003544
     -0.56416      1.96666      3.34148         0.058231     -0.030691     -0.011921
      0.73219     -1.93410      8.22392         0.023937      0.026538     -0.005689
      0.75679     -1.94244     11.43910         0.007192     -0.002345      0.004892
      0.88029     -4.99869      8.30467        -0.028864     -0.026989      0.006014
      2.09088      0.23623      3.41094         0.009798      0.081892      0.188107
      4.92756      1.87723      6.46577        -0.006712     -0.014350      0.019533
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21680379 eV

  ML energy  without entropy=     -320.21680379  ML energy(sigma->0) =     -320.21680379

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.42482454 E(eV): -.32021680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      293  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.42413   -14.79313   -14.01114     0.24038    -1.47849    -0.37196
  in kB     -30.71452   -29.45798   -27.90078     0.47867    -2.94415    -0.74069
  external pressure =      -29.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.36 kB
  Total+kin.   -30.714     -29.458     -27.901       0.479      -2.944      -0.741
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12533      0.22793      6.49234         0.027089      0.048009     -0.172193
      0.34005     -4.01020      4.78983        -0.019302      1.037706      0.088920
      1.07183     -2.68586      4.79536        -0.957972     -2.154369     -0.052031
      0.27910     -1.99289      5.14127         0.090427     -0.084282     -0.057947
      1.40771     -2.48802      3.76045        -0.077994     -0.170294      0.079518
      1.89824     -2.72615      5.52436        -0.164888     -0.160680     -0.044358
     -5.02534     -1.76258      9.71739         0.006295      0.024228      0.007996
     -4.20450     -3.37766      7.78814        -0.003823      0.007928     -0.009016
     -3.33897     -0.86235      7.87359        -0.012277      0.019150      0.009139
     -1.75644      0.13371      9.79164         0.012705      0.007170      0.000367
     -1.74343      1.34624      2.42619         0.007374      0.012492      0.003716
     -1.72069      1.12544      7.34866        -0.029054      0.036971      0.029308
     -1.04332      1.89652      4.89496        -0.003424     -0.010664     -0.002417
     -0.79029      3.52040      6.96789        -0.041394     -0.004195      0.005024
     -0.74010     -1.34039      7.78364        -0.009846     -0.022749     -0.021022
     -0.52574     -1.04411     11.90058         0.007658      0.004215      0.001744
     -4.38383      2.00436      9.65586         0.931152      0.733258      0.020896
      0.72676     -3.49350      7.68491         0.020208      0.003171     -0.076413
      0.84639      5.57001      6.65771         0.004439     -0.010816     -0.006645
      0.77313      1.10549      3.06330         0.007545      0.035464     -0.125673
      0.87959     -1.86758      9.83236        -0.009786     -0.003318     -0.002821
      0.87841      1.43007      6.70245        -0.009472      0.031226      0.110689
      1.47949     -4.91882      9.80366         0.008866      0.013798     -0.003972
      1.92726     -1.15125      7.52908        -0.011172     -0.043352     -0.067329
      1.96691     -0.44745      4.85738         0.101239      0.502961      0.081462
     -2.08955      1.05921     12.22132         0.015563      0.033782     -0.038832
     -5.85274     -1.32731      7.24051         0.003434      0.009714      0.001302
     -1.75207      5.95188      7.17351        -0.027561     -0.050048      0.092270
     -0.58596     -5.67419      8.26228         0.021392      0.076406     -0.227225
      3.69843      0.89870      6.62177         0.029415      0.019021      0.114721
      4.54385      3.39236      6.99066         0.012660      0.009339      0.002236
     -4.60367     -1.84084      8.14836        -0.005159     -0.010931      0.011307
     -1.87189     -0.25030      8.20102         0.009062      0.007861      0.001090
     -1.86732     -0.30665     11.36340        -0.002011     -0.003566      0.005089
     -0.66536      5.03246      6.38751        -0.037801      0.032552      0.044950
     -0.60382      1.96067      6.47187         0.042620     -0.011844     -0.003368
     -0.56415      1.96665      3.34148         0.058206     -0.030636     -0.011963
      0.73219     -1.93409      8.22392         0.023903      0.026461     -0.005815
      0.75680     -1.94244     11.43911         0.007190     -0.002315      0.004887
      0.88028     -4.99869      8.30467        -0.028753     -0.026795      0.005722
      2.09088      0.23625      3.41098         0.009841      0.082245      0.187078
      4.92756      1.87722      6.46577        -0.006591     -0.014270      0.019606
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22031983 eV

  ML energy  without entropy=     -320.22031983  ML energy(sigma->0) =     -320.22031983

      MLFF:  cpu time      0.0100: real time      0.0193
     LOOP+:  cpu time      0.0100: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.42609486 E(eV): -.32022032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      294  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.41490   -14.77337   -14.00997     0.25465    -1.47873    -0.37110
  in kB     -30.69612   -29.41863   -27.89845     0.50709    -2.94463    -0.73897
  external pressure =      -29.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.34 kB
  Total+kin.   -30.696     -29.418     -27.898       0.507      -2.945      -0.739
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12534      0.22794      6.49231         0.027199      0.048451     -0.171246
      0.34005     -4.00978      4.78986        -0.021999      1.029993      0.088477
      1.07144     -2.68675      4.79534        -0.950591     -2.139616     -0.051885
      0.27924     -1.99303      5.14117         0.090368     -0.084374     -0.057917
      1.40759     -2.48830      3.76058        -0.077832     -0.170651      0.079090
      1.89797     -2.72642      5.52429        -0.164587     -0.161135     -0.043946
     -5.02534     -1.76258      9.71739         0.006263      0.024228      0.008066
     -4.20450     -3.37766      7.78814        -0.003838      0.007914     -0.009005
     -3.33898     -0.86235      7.87360        -0.012254      0.019043      0.009093
     -1.75644      0.13371      9.79164         0.012796      0.007048      0.000368
     -1.74343      1.34624      2.42620         0.007399      0.012482      0.003722
     -1.72070      1.12545      7.34867        -0.028960      0.036955      0.029243
     -1.04332      1.89651      4.89496        -0.003321     -0.010769     -0.002429
     -0.79030      3.52039      6.96789        -0.041449     -0.004134      0.004990
     -0.74011     -1.34040      7.78364        -0.009876     -0.022706     -0.021011
     -0.52573     -1.04411     11.90058         0.007637      0.004225      0.001741
     -4.38354      2.00459      9.65587         0.927015      0.728347      0.020918
      0.72677     -3.49350      7.68488         0.020311      0.003235     -0.076337
      0.84639      5.57001      6.65771         0.004415     -0.010873     -0.006596
      0.77313      1.10550      3.06326         0.007653      0.035375     -0.125672
      0.87959     -1.86759      9.83236        -0.009791     -0.003320     -0.002846
      0.87841      1.43008      6.70249        -0.009412      0.031169      0.110762
      1.47950     -4.91882      9.80366         0.008776      0.013765     -0.003963
      1.92726     -1.15127      7.52906        -0.011215     -0.043354     -0.067654
      1.96694     -0.44730      4.85741         0.100335      0.500702      0.081445
     -2.08955      1.05922     12.22131         0.015645      0.033803     -0.038761
     -5.85274     -1.32730      7.24051         0.003434      0.009703      0.001293
     -1.75208      5.95186      7.17354        -0.027581     -0.050157      0.092708
     -0.58595     -5.67416      8.26221         0.021165      0.076240     -0.227171
      3.69844      0.89871      6.62180         0.029354      0.018982      0.114809
      4.54385      3.39237      6.99067         0.012674      0.009322      0.002241
     -4.60367     -1.84084      8.14837        -0.005161     -0.010829      0.011383
     -1.87189     -0.25029      8.20102         0.008985      0.008057      0.001136
     -1.86732     -0.30665     11.36340        -0.002095     -0.003357      0.004997
     -0.66536      5.03246      6.38752        -0.037924      0.032639      0.045072
     -0.60381      1.96066      6.47187         0.042453     -0.011732     -0.003190
     -0.56414      1.96665      3.34147         0.058179     -0.030580     -0.012005
      0.73220     -1.93409      8.22392         0.023867      0.026383     -0.005942
      0.75680     -1.94244     11.43911         0.007187     -0.002284      0.004883
      0.88028     -4.99870      8.30467        -0.028640     -0.026598      0.005426
      2.09088      0.23626      3.41101         0.009884      0.082596      0.186035
      4.92756      1.87722      6.46578        -0.006468     -0.014188      0.019680
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22381320 eV

  ML energy  without entropy=     -320.22381320  ML energy(sigma->0) =     -320.22381320

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.42736595 E(eV): -.32022381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      295  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.40548   -14.75329   -14.00877     0.26915    -1.47895    -0.37022
  in kB     -30.67738   -29.37865   -27.89606     0.53597    -2.94508    -0.73723
  external pressure =      -29.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.32 kB
  Total+kin.   -30.677     -29.378     -27.896       0.536      -2.945      -0.737
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12534      0.22795      6.49228         0.027307      0.048894     -0.170285
      0.34004     -4.00935      4.78990        -0.024709      1.022163      0.088033
      1.07105     -2.68763      4.79532        -0.943101     -2.124643     -0.051738
      0.27939     -1.99317      5.14108         0.090301     -0.084453     -0.057882
      1.40746     -2.48858      3.76071        -0.077660     -0.170998      0.078648
      1.89770     -2.72668      5.52421        -0.164267     -0.161583     -0.043523
     -5.02533     -1.76257      9.71740         0.006230      0.024228      0.008137
     -4.20450     -3.37766      7.78814        -0.003852      0.007900     -0.008993
     -3.33898     -0.86234      7.87360        -0.012231      0.018936      0.009046
     -1.75643      0.13371      9.79164         0.012886      0.006924      0.000370
     -1.74343      1.34624      2.42620         0.007425      0.012471      0.003727
     -1.72071      1.12546      7.34868        -0.028864      0.036937      0.029177
     -1.04333      1.89651      4.89496        -0.003218     -0.010874     -0.002441
     -0.79032      3.52039      6.96789        -0.041503     -0.004073      0.004954
     -0.74011     -1.34040      7.78363        -0.009906     -0.022662     -0.021000
     -0.52573     -1.04410     11.90058         0.007616      0.004234      0.001738
     -4.38325      2.00481      9.65588         0.922769      0.723320      0.020937
      0.72678     -3.49349      7.68486         0.020414      0.003300     -0.076257
      0.84639      5.57001      6.65771         0.004391     -0.010930     -0.006547
      0.77313      1.10551      3.06322         0.007762      0.035285     -0.125668
      0.87959     -1.86759      9.83236        -0.009794     -0.003321     -0.002872
      0.87841      1.43009      6.70252        -0.009350      0.031111      0.110832
      1.47950     -4.91881      9.80365         0.008685      0.013730     -0.003953
      1.92726     -1.15128      7.52904        -0.011257     -0.043353     -0.067978
      1.96697     -0.44714      4.85743         0.099427      0.498424      0.081425
     -2.08954      1.05923     12.22130         0.015727      0.033823     -0.038688
     -5.85274     -1.32730      7.24051         0.003435      0.009692      0.001285
     -1.75208      5.95185      7.17357        -0.027600     -0.050264      0.093147
     -0.58595     -5.67414      8.26214         0.020935      0.076072     -0.227112
      3.69845      0.89872      6.62184         0.029292      0.018942      0.114893
      4.54386      3.39237      6.99067         0.012688      0.009305      0.002245
     -4.60367     -1.84084      8.14837        -0.005163     -0.010725      0.011460
     -1.87189     -0.25029      8.20102         0.008908      0.008253      0.001181
     -1.86732     -0.30665     11.36340        -0.002180     -0.003146      0.004904
     -0.66537      5.03247      6.38753        -0.038048      0.032725      0.045195
     -0.60380      1.96066      6.47187         0.042283     -0.011618     -0.003011
     -0.56413      1.96664      3.34147         0.058149     -0.030522     -0.012047
      0.73220     -1.93408      8.22392         0.023830      0.026303     -0.006072
      0.75680     -1.94244     11.43911         0.007184     -0.002253      0.004877
      0.88027     -4.99870      8.30467        -0.028524     -0.026397      0.005127
      2.09089      0.23628      3.41104         0.009926      0.082946      0.184977
      4.92756      1.87722      6.46578        -0.006344     -0.014105      0.019754
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22728357 eV

  ML energy  without entropy=     -320.22728357  ML energy(sigma->0) =     -320.22728357

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.42863784 E(eV): -.32022728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      296  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.39590   -14.73290   -14.00753     0.28387    -1.47918    -0.36934
  in kB     -30.65829   -29.33805   -27.89359     0.56528    -2.94552    -0.73547
  external pressure =      -29.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.30 kB
  Total+kin.   -30.658     -29.338     -27.894       0.565      -2.946      -0.735
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12535      0.22796      6.49225         0.027414      0.049336     -0.169311
      0.34003     -4.00892      4.78994        -0.027432      1.014218      0.087586
      1.07065     -2.68852      4.79529        -0.935502     -2.109450     -0.051590
      0.27954     -1.99331      5.14098         0.090227     -0.084518     -0.057843
      1.40733     -2.48886      3.76084        -0.077478     -0.171335      0.078191
      1.89742     -2.72695      5.52414        -0.163930     -0.162025     -0.043090
     -5.02533     -1.76256      9.71740         0.006196      0.024228      0.008208
     -4.20450     -3.37765      7.78814        -0.003867      0.007886     -0.008980
     -3.33898     -0.86233      7.87360        -0.012208      0.018829      0.008999
     -1.75643      0.13372      9.79164         0.012976      0.006800      0.000371
     -1.74343      1.34625      2.42620         0.007450      0.012460      0.003733
     -1.72072      1.12547      7.34869        -0.028767      0.036918      0.029109
     -1.04333      1.89651      4.89496        -0.003112     -0.010979     -0.002452
     -0.79033      3.52039      6.96789        -0.041556     -0.004011      0.004917
     -0.74011     -1.34041      7.78362        -0.009936     -0.022616     -0.020987
     -0.52573     -1.04410     11.90058         0.007594      0.004244      0.001734
     -4.38296      2.00504      9.65588         0.918416      0.718177      0.020952
      0.72678     -3.49349      7.68483         0.020517      0.003365     -0.076173
      0.84639      5.57000      6.65770         0.004367     -0.010987     -0.006498
      0.77313      1.10553      3.06318         0.007872      0.035193     -0.125661
      0.87958     -1.86759      9.83236        -0.009798     -0.003323     -0.002898
      0.87841      1.43010      6.70256        -0.009288      0.031052      0.110900
      1.47950     -4.91881      9.80365         0.008592      0.013695     -0.003944
      1.92725     -1.15129      7.52902        -0.011299     -0.043351     -0.068302
      1.96701     -0.44698      4.85746         0.098515      0.496126      0.081401
     -2.08954      1.05924     12.22128         0.015809      0.033842     -0.038614
     -5.85274     -1.32730      7.24051         0.003435      0.009681      0.001276
     -1.75209      5.95183      7.17360        -0.027617     -0.050371      0.093586
     -0.58594     -5.67411      8.26207         0.020703      0.075901     -0.227047
      3.69846      0.89872      6.62188         0.029228      0.018902      0.114976
      4.54386      3.39237      6.99067         0.012702      0.009287      0.002250
     -4.60367     -1.84085      8.14837        -0.005165     -0.010620      0.011537
     -1.87189     -0.25029      8.20102         0.008831      0.008450      0.001226
     -1.86732     -0.30665     11.36340        -0.002264     -0.002936      0.004810
     -0.66538      5.03247      6.38753        -0.038172      0.032811      0.045318
     -0.60379      1.96066      6.47187         0.042111     -0.011502     -0.002829
     -0.56412      1.96664      3.34147         0.058118     -0.030463     -0.012089
      0.73221     -1.93408      8.22392         0.023792      0.026221     -0.006203
      0.75680     -1.94244     11.43911         0.007181     -0.002220      0.004872
      0.88027     -4.99871      8.30467        -0.028405     -0.026192      0.004825
      2.09089      0.23629      3.41108         0.009967      0.083295      0.183906
      4.92756      1.87722      6.46578        -0.006218     -0.014020      0.019827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23073060 eV

  ML energy  without entropy=     -320.23073060  ML energy(sigma->0) =     -320.23073060

      MLFF:  cpu time      0.0101: real time      0.0159
     LOOP+:  cpu time      0.0101: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.42991057 E(eV): -.32023073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      297  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.38613   -14.71220   -14.00626     0.29882    -1.47939    -0.36845
  in kB     -30.63885   -29.29683   -27.89106     0.59505    -2.94595    -0.73370
  external pressure =      -29.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.28 kB
  Total+kin.   -30.639     -29.296     -27.891       0.595      -2.946      -0.734
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12535      0.22797      6.49222         0.027521      0.049779     -0.168322
      0.34002     -4.00850      4.78997        -0.030167      1.006157      0.087137
      1.07026     -2.68941      4.79527        -0.927795     -2.094038     -0.051440
      0.27970     -1.99345      5.14089         0.090145     -0.084569     -0.057798
      1.40720     -2.48915      3.76098        -0.077284     -0.171660      0.077719
      1.89715     -2.72722      5.52407        -0.163574     -0.162460     -0.042646
     -5.02533     -1.76255      9.71740         0.006162      0.024228      0.008280
     -4.20450     -3.37765      7.78813        -0.003882      0.007872     -0.008967
     -3.33899     -0.86233      7.87360        -0.012184      0.018722      0.008953
     -1.75642      0.13372      9.79164         0.013065      0.006675      0.000372
     -1.74342      1.34625      2.42620         0.007476      0.012448      0.003738
     -1.72073      1.12548      7.34870        -0.028669      0.036897      0.029041
     -1.04333      1.89650      4.89496        -0.003005     -0.011085     -0.002464
     -0.79034      3.52039      6.96790        -0.041609     -0.003948      0.004880
     -0.74012     -1.34042      7.78362        -0.009967     -0.022568     -0.020972
     -0.52573     -1.04410     11.90058         0.007571      0.004254      0.001731
     -4.38268      2.00527      9.65589         0.913952      0.712916      0.020965
      0.72679     -3.49349      7.68481         0.020620      0.003430     -0.076084
      0.84639      5.57000      6.65770         0.004342     -0.011043     -0.006448
      0.77314      1.10554      3.06314         0.007983      0.035100     -0.125651
      0.87958     -1.86759      9.83235        -0.009801     -0.003325     -0.002924
      0.87840      1.43011      6.70259        -0.009224      0.030991      0.110966
      1.47950     -4.91880      9.80365         0.008497      0.013658     -0.003935
      1.92725     -1.15131      7.52900        -0.011341     -0.043345     -0.068626
      1.96704     -0.44683      4.85748         0.097599      0.493808      0.081373
     -2.08953      1.05925     12.22127         0.015892      0.033860     -0.038539
     -5.85273     -1.32729      7.24051         0.003435      0.009670      0.001267
     -1.75210      5.95181      7.17363        -0.027634     -0.050476      0.094025
     -0.58593     -5.67409      8.26199         0.020469      0.075728     -0.226977
      3.69847      0.89873      6.62191         0.029162      0.018860      0.115056
      4.54386      3.39237      6.99067         0.012716      0.009269      0.002254
     -4.60368     -1.84085      8.14837        -0.005166     -0.010514      0.011615
     -1.87189     -0.25029      8.20102         0.008754      0.008647      0.001271
     -1.86732     -0.30665     11.36341        -0.002348     -0.002724      0.004717
     -0.66538      5.03248      6.38754        -0.038296      0.032896      0.045442
     -0.60379      1.96066      6.47187         0.041935     -0.011385     -0.002646
     -0.56410      1.96663      3.34147         0.058085     -0.030401     -0.012132
      0.73221     -1.93408      8.22392         0.023752      0.026139     -0.006335
      0.75680     -1.94244     11.43911         0.007177     -0.002188      0.004866
      0.88026     -4.99871      8.30468        -0.028283     -0.025983      0.004519
      2.09089      0.23631      3.41111         0.010007      0.083642      0.182820
      4.92756      1.87721      6.46579        -0.006091     -0.013934      0.019901
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23415398 eV

  ML energy  without entropy=     -320.23415398  ML energy(sigma->0) =     -320.23415398

      MLFF:  cpu time      0.0101: real time      0.0152
     LOOP+:  cpu time      0.0101: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.43118416 E(eV): -.32023415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      298  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.37619   -14.69119   -14.00495     0.31399    -1.47959    -0.36754
  in kB     -30.61905   -29.25498   -27.88846     0.62526    -2.94635    -0.73190
  external pressure =      -29.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.25 kB
  Total+kin.   -30.619     -29.255     -27.888       0.625      -2.946      -0.732
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12536      0.22798      6.49219         0.027626      0.050222     -0.167320
      0.34000     -4.00807      4.79001        -0.032913      0.997980      0.086686
      1.06987     -2.69029      4.79525        -0.919981     -2.078407     -0.051289
      0.27985     -1.99359      5.14079         0.090056     -0.084605     -0.057748
      1.40707     -2.48944      3.76111        -0.077079     -0.171974      0.077233
      1.89687     -2.72750      5.52400        -0.163199     -0.162889     -0.042191
     -5.02533     -1.76255      9.71740         0.006128      0.024228      0.008352
     -4.20450     -3.37765      7.78813        -0.003897      0.007857     -0.008953
     -3.33899     -0.86232      7.87361        -0.012160      0.018615      0.008907
     -1.75642      0.13372      9.79164         0.013153      0.006548      0.000374
     -1.74342      1.34626      2.42620         0.007502      0.012436      0.003743
     -1.72073      1.12549      7.34871        -0.028569      0.036875      0.028971
     -1.04333      1.89650      4.89496        -0.002897     -0.011192     -0.002476
     -0.79035      3.52039      6.96790        -0.041660     -0.003886      0.004841
     -0.74012     -1.34042      7.78361        -0.009998     -0.022519     -0.020956
     -0.52572     -1.04410     11.90059         0.007548      0.004264      0.001727
     -4.38239      2.00549      9.65590         0.909379      0.707538      0.020974
      0.72680     -3.49349      7.68479         0.020724      0.003495     -0.075990
      0.84640      5.57000      6.65770         0.004317     -0.011098     -0.006398
      0.77314      1.10555      3.06310         0.008095      0.035005     -0.125637
      0.87958     -1.86759      9.83235        -0.009803     -0.003326     -0.002951
      0.87840      1.43012      6.70263        -0.009159      0.030930      0.111029
      1.47951     -4.91880      9.80365         0.008400      0.013621     -0.003927
      1.92724     -1.15132      7.52898        -0.011383     -0.043338     -0.068950
      1.96707     -0.44667      4.85751         0.096679      0.491471      0.081342
     -2.08953      1.05926     12.22126         0.015974      0.033876     -0.038461
     -5.85273     -1.32729      7.24051         0.003436      0.009658      0.001258
     -1.75211      5.95180      7.17366        -0.027649     -0.050581      0.094465
     -0.58593     -5.67407      8.26192         0.020232      0.075551     -0.226902
      3.69847      0.89873      6.62195         0.029095      0.018818      0.115134
      4.54387      3.39238      6.99067         0.012729      0.009251      0.002258
     -4.60368     -1.84085      8.14837        -0.005167     -0.010407      0.011693
     -1.87189     -0.25029      8.20102         0.008676      0.008845      0.001315
     -1.86732     -0.30665     11.36341        -0.002432     -0.002512      0.004623
     -0.66539      5.03249      6.38755        -0.038420      0.032981      0.045567
     -0.60378      1.96066      6.47187         0.041757     -0.011267     -0.002461
     -0.56409      1.96663      3.34147         0.058050     -0.030338     -0.012174
      0.73221     -1.93407      8.22392         0.023711      0.026054     -0.006470
      0.75680     -1.94244     11.43911         0.007173     -0.002154      0.004860
      0.88026     -4.99872      8.30468        -0.028158     -0.025770      0.004209
      2.09089      0.23632      3.41114         0.010047      0.083988      0.181719
      4.92755      1.87721      6.46579        -0.005962     -0.013846      0.019975
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23755338 eV

  ML energy  without entropy=     -320.23755338  ML energy(sigma->0) =     -320.23755338

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.43245864 E(eV): -.32023755E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      299  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.36608   -14.66986   -14.00361     0.32939    -1.47979    -0.36663
  in kB     -30.59891   -29.21251   -27.88578     0.65591    -2.94674    -0.73008
  external pressure =      -29.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.23 kB
  Total+kin.   -30.599     -29.212     -27.886       0.656      -2.947      -0.730
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12536      0.22799      6.49215         0.027730      0.050665     -0.166303
      0.33999     -4.00765      4.79005        -0.035670      0.989690      0.086233
      1.06948     -2.69117      4.79523        -0.912059     -2.062558     -0.051136
      0.28000     -1.99374      5.14069         0.089958     -0.084626     -0.057694
      1.40694     -2.48973      3.76124        -0.076864     -0.172277      0.076732
      1.89660     -2.72777      5.52393        -0.162805     -0.163311     -0.041726
     -5.02533     -1.76254      9.71741         0.006093      0.024228      0.008425
     -4.20451     -3.37765      7.78813        -0.003912      0.007842     -0.008939
     -3.33900     -0.86232      7.87361        -0.012136      0.018508      0.008861
     -1.75642      0.13372      9.79164         0.013241      0.006421      0.000375
     -1.74342      1.34626      2.42620         0.007528      0.012424      0.003747
     -1.72074      1.12551      7.34872        -0.028469      0.036851      0.028900
     -1.04333      1.89650      4.89496        -0.002787     -0.011299     -0.002488
     -0.79037      3.52039      6.96790        -0.041711     -0.003822      0.004801
     -0.74012     -1.34043      7.78360        -0.010030     -0.022468     -0.020939
     -0.52572     -1.04410     11.90059         0.007524      0.004275      0.001723
     -4.38210      2.00572      9.65590         0.904695      0.702040      0.020980
      0.72680     -3.49349      7.68476         0.020827      0.003560     -0.075892
      0.84640      5.56999      6.65770         0.004292     -0.011153     -0.006347
      0.77314      1.10556      3.06306         0.008208      0.034909     -0.125621
      0.87957     -1.86759      9.83235        -0.009805     -0.003327     -0.002978
      0.87840      1.43012      6.70266        -0.009093      0.030868      0.111090
      1.47951     -4.91879      9.80365         0.008302      0.013582     -0.003918
      1.92724     -1.15133      7.52896        -0.011424     -0.043328     -0.069274
      1.96710     -0.44651      4.85754         0.095755      0.489114      0.081307
     -2.08952      1.05927     12.22125         0.016056      0.033892     -0.038382
     -5.85273     -1.32729      7.24051         0.003436      0.009647      0.001250
     -1.75212      5.95178      7.17369        -0.027664     -0.050684      0.094905
     -0.58592     -5.67404      8.26185         0.019993      0.075371     -0.226821
      3.69848      0.89874      6.62199         0.029026      0.018776      0.115209
      4.54387      3.39238      6.99067         0.012742      0.009232      0.002263
     -4.60368     -1.84085      8.14838        -0.005168     -0.010299      0.011771
     -1.87188     -0.25029      8.20102         0.008598      0.009043      0.001359
     -1.86732     -0.30666     11.36341        -0.002516     -0.002299      0.004529
     -0.66540      5.03249      6.38756        -0.038545      0.033065      0.045693
     -0.60377      1.96065      6.47187         0.041575     -0.011148     -0.002274
     -0.56408      1.96662      3.34146         0.058013     -0.030273     -0.012217
      0.73222     -1.93407      8.22391         0.023669      0.025968     -0.006606
      0.75680     -1.94244     11.43911         0.007169     -0.002120      0.004853
      0.88025     -4.99872      8.30468        -0.028031     -0.025553      0.003896
      2.09089      0.23634      3.41117         0.010086      0.084333      0.180604
      4.92755      1.87721      6.46579        -0.005832     -0.013757      0.020050
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24092846 eV

  ML energy  without entropy=     -320.24092846  ML energy(sigma->0) =     -320.24092846

      MLFF:  cpu time      0.0100: real time      0.0182
     LOOP+:  cpu time      0.0100: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.43373404 E(eV): -.32024093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      300  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.35578   -14.64822   -14.00223     0.34501    -1.47997    -0.36571
  in kB     -30.57841   -29.16941   -27.88304     0.68702    -2.94711    -0.72825
  external pressure =      -29.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.21 kB
  Total+kin.   -30.578     -29.169     -27.883       0.687      -2.947      -0.728
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12537      0.22800      6.49212         0.027834      0.051108     -0.165273
      0.33998     -4.00722      4.79008        -0.038437      0.981286      0.085778
      1.06909     -2.69206      4.79521        -0.904029     -2.046493     -0.050982
      0.28015     -1.99388      5.14059         0.089853     -0.084633     -0.057634
      1.40681     -2.49003      3.76137        -0.076637     -0.172568      0.076215
      1.89632     -2.72805      5.52385        -0.162391     -0.163726     -0.041250
     -5.02532     -1.76253      9.71741         0.006058      0.024227      0.008499
     -4.20451     -3.37764      7.78812        -0.003927      0.007827     -0.008924
     -3.33900     -0.86231      7.87361        -0.012111      0.018401      0.008816
     -1.75641      0.13372      9.79164         0.013328      0.006293      0.000376
     -1.74342      1.34626      2.42620         0.007554      0.012411      0.003752
     -1.72075      1.12552      7.34873        -0.028367      0.036826      0.028827
     -1.04333      1.89649      4.89496        -0.002675     -0.011406     -0.002499
     -0.79038      3.52039      6.96790        -0.041761     -0.003758      0.004760
     -0.74013     -1.34044      7.78360        -0.010062     -0.022415     -0.020920
     -0.52572     -1.04410     11.90059         0.007499      0.004285      0.001719
     -4.38181      2.00594      9.65591         0.899899      0.696422      0.020983
      0.72681     -3.49349      7.68474         0.020931      0.003626     -0.075789
      0.84640      5.56999      6.65770         0.004267     -0.011208     -0.006297
      0.77315      1.10557      3.06302         0.008321      0.034811     -0.125601
      0.87957     -1.86759      9.83235        -0.009807     -0.003328     -0.003005
      0.87839      1.43013      6.70270        -0.009026      0.030804      0.111149
      1.47951     -4.91879      9.80365         0.008201      0.013542     -0.003910
      1.92724     -1.15135      7.52893        -0.011465     -0.043316     -0.069598
      1.96713     -0.44636      4.85756         0.094827      0.486738      0.081269
     -2.08952      1.05928     12.22123         0.016139      0.033905     -0.038301
     -5.85273     -1.32728      7.24052         0.003436      0.009635      0.001241
     -1.75213      5.95177      7.17372        -0.027676     -0.050786      0.095345
     -0.58591     -5.67402      8.26178         0.019752      0.075188     -0.226734
      3.69849      0.89875      6.62202         0.028956      0.018732      0.115281
      4.54388      3.39238      6.99067         0.012755      0.009213      0.002267
     -4.60368     -1.84085      8.14838        -0.005168     -0.010189      0.011850
     -1.87188     -0.25029      8.20102         0.008520      0.009242      0.001402
     -1.86732     -0.30666     11.36341        -0.002600     -0.002086      0.004435
     -0.66540      5.03250      6.38757        -0.038669      0.033149      0.045819
     -0.60376      1.96065      6.47187         0.041391     -0.011027     -0.002085
     -0.56407      1.96661      3.34146         0.057973     -0.030207     -0.012260
      0.73222     -1.93406      8.22391         0.023626      0.025881     -0.006745
      0.75680     -1.94244     11.43911         0.007165     -0.002085      0.004846
      0.88025     -4.99873      8.30468        -0.027901     -0.025331      0.003580
      2.09090      0.23635      3.41121         0.010124      0.084676      0.179474
      4.92755      1.87721      6.46580        -0.005700     -0.013666      0.020124
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24427890 eV

  ML energy  without entropy=     -320.24427890  ML energy(sigma->0) =     -320.24427890

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.43501039 E(eV): -.32024428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      301  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.34531   -14.62626   -14.00082     0.36085    -1.48015    -0.36478
  in kB     -30.55755   -29.12568   -27.88023     0.71857    -2.94747    -0.72640
  external pressure =      -29.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.19 kB
  Total+kin.   -30.557     -29.125     -27.880       0.719      -2.947      -0.726
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12537      0.22801      6.49209         0.027936      0.051552     -0.164227
      0.33996     -4.00680      4.79012        -0.041214      0.972769      0.085322
      1.06870     -2.69294      4.79519        -0.895893     -2.030210     -0.050826
      0.28031     -1.99403      5.14049         0.089740     -0.084624     -0.057569
      1.40667     -2.49032      3.76150        -0.076398     -0.172848      0.075683
      1.89604     -2.72833      5.52378        -0.161959     -0.164134     -0.040763
     -5.02532     -1.76252      9.71741         0.006022      0.024227      0.008573
     -4.20451     -3.37764      7.78812        -0.003943      0.007811     -0.008908
     -3.33900     -0.86230      7.87362        -0.012085      0.018295      0.008770
     -1.75641      0.13373      9.79164         0.013415      0.006164      0.000378
     -1.74341      1.34627      2.42620         0.007581      0.012398      0.003756
     -1.72076      1.12553      7.34873        -0.028263      0.036799      0.028754
     -1.04333      1.89649      4.89496        -0.002562     -0.011513     -0.002511
     -0.79039      3.52039      6.96790        -0.041810     -0.003694      0.004718
     -0.74013     -1.34045      7.78359        -0.010094     -0.022361     -0.020899
     -0.52572     -1.04410     11.90059         0.007474      0.004295      0.001715
     -4.38151      2.00617      9.65592         0.894991      0.690684      0.020983
      0.72682     -3.49349      7.68471         0.021035      0.003691     -0.075682
      0.84640      5.56999      6.65769         0.004241     -0.011262     -0.006246
      0.77315      1.10558      3.06298         0.008435      0.034712     -0.125578
      0.87957     -1.86759      9.83235        -0.009808     -0.003328     -0.003032
      0.87839      1.43014      6.70273        -0.008958      0.030740      0.111205
      1.47952     -4.91878      9.80365         0.008099      0.013501     -0.003902
      1.92723     -1.15136      7.52891        -0.011506     -0.043302     -0.069922
      1.96716     -0.44620      4.85759         0.093895      0.484342      0.081226
     -2.08951      1.05929     12.22122         0.016221      0.033918     -0.038219
     -5.85273     -1.32728      7.24052         0.003436      0.009622      0.001232
     -1.75214      5.95175      7.17375        -0.027688     -0.050888      0.095786
     -0.58591     -5.67399      8.26170         0.019508      0.075002     -0.226643
      3.69850      0.89875      6.62206         0.028883      0.018688      0.115351
      4.54388      3.39239      6.99067         0.012768      0.009193      0.002271
     -4.60368     -1.84085      8.14838        -0.005168     -0.010078      0.011929
     -1.87188     -0.25028      8.20102         0.008441      0.009440      0.001444
     -1.86732     -0.30666     11.36341        -0.002684     -0.001873      0.004341
     -0.66541      5.03250      6.38757        -0.038794      0.033232      0.045945
     -0.60376      1.96065      6.47187         0.041204     -0.010904     -0.001894
     -0.56406      1.96661      3.34146         0.057932     -0.030138     -0.012303
      0.73223     -1.93406      8.22391         0.023582      0.025792     -0.006885
      0.75681     -1.94244     11.43911         0.007160     -0.002050      0.004838
      0.88024     -4.99873      8.30468        -0.027768     -0.025106      0.003259
      2.09090      0.23637      3.41124         0.010162      0.085018      0.178330
      4.92755      1.87720      6.46580        -0.005567     -0.013573      0.020198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24760438 eV

  ML energy  without entropy=     -320.24760438  ML energy(sigma->0) =     -320.24760438

      MLFF:  cpu time      0.0105: real time      0.0136
     LOOP+:  cpu time      0.0105: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.43628771 E(eV): -.32024760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      302  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.33466   -14.60398   -13.99937     0.37692    -1.48032    -0.36384
  in kB     -30.53634   -29.08133   -27.87734     0.75058    -2.94780    -0.72452
  external pressure =      -29.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.16 kB
  Total+kin.   -30.536     -29.081     -27.877       0.751      -2.948      -0.725
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12538      0.22802      6.49206         0.028037      0.051995     -0.163167
      0.33994     -4.00638      4.79016        -0.043998      0.964140      0.084863
      1.06831     -2.69382      4.79516        -0.887651     -2.013712     -0.050670
      0.28046     -1.99417      5.14039         0.089619     -0.084600     -0.057499
      1.40654     -2.49062      3.76163        -0.076148     -0.173115      0.075136
      1.89576     -2.72862      5.52371        -0.161506     -0.164535     -0.040265
     -5.02532     -1.76252      9.71742         0.005986      0.024226      0.008647
     -4.20451     -3.37764      7.78812        -0.003958      0.007795     -0.008892
     -3.33901     -0.86230      7.87362        -0.012060      0.018189      0.008725
     -1.75640      0.13373      9.79164         0.013501      0.006034      0.000379
     -1.74341      1.34627      2.42621         0.007607      0.012384      0.003761
     -1.72077      1.12554      7.34874        -0.028159      0.036770      0.028679
     -1.04333      1.89649      4.89496        -0.002447     -0.011621     -0.002523
     -0.79041      3.52038      6.96790        -0.041858     -0.003629      0.004675
     -0.74013     -1.34045      7.78358        -0.010126     -0.022305     -0.020877
     -0.52571     -1.04410     11.90059         0.007449      0.004306      0.001711
     -4.38122      2.00640      9.65592         0.889970      0.684824      0.020979
      0.72682     -3.49349      7.68469         0.021138      0.003756     -0.075570
      0.84640      5.56998      6.65769         0.004215     -0.011315     -0.006195
      0.77315      1.10559      3.06294         0.008551      0.034611     -0.125551
      0.87956     -1.86759      9.83235        -0.009809     -0.003329     -0.003060
      0.87839      1.43015      6.70277        -0.008889      0.030674      0.111260
      1.47952     -4.91878      9.80365         0.007994      0.013459     -0.003894
      1.92723     -1.15138      7.52889        -0.011547     -0.043284     -0.070245
      1.96719     -0.44604      4.85762         0.092959      0.481927      0.081180
     -2.08951      1.05931     12.22121         0.016303      0.033929     -0.038135
     -5.85273     -1.32728      7.24052         0.003436      0.009610      0.001223
     -1.75215      5.95173      7.17378        -0.027698     -0.050987      0.096227
     -0.58590     -5.67397      8.26163         0.019262      0.074813     -0.226545
      3.69851      0.89876      6.62210         0.028809      0.018643      0.115419
      4.54388      3.39239      6.99067         0.012781      0.009173      0.002275
     -4.60368     -1.84086      8.14838        -0.005168     -0.009966      0.012009
     -1.87188     -0.25028      8.20102         0.008362      0.009639      0.001487
     -1.86732     -0.30666     11.36341        -0.002767     -0.001659      0.004246
     -0.66542      5.03251      6.38758        -0.038919      0.033315      0.046072
     -0.60375      1.96065      6.47187         0.041014     -0.010780     -0.001701
     -0.56405      1.96660      3.34146         0.057889     -0.030067     -0.012346
      0.73223     -1.93405      8.22391         0.023536      0.025701     -0.007027
      0.75681     -1.94244     11.43911         0.007156     -0.002014      0.004830
      0.88024     -4.99874      8.30468        -0.027632     -0.024877      0.002936
      2.09090      0.23638      3.41127         0.010198      0.085358      0.177170
      4.92755      1.87720      6.46581        -0.005432     -0.013479      0.020273
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25090457 eV

  ML energy  without entropy=     -320.25090457  ML energy(sigma->0) =     -320.25090457

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.43756605 E(eV): -.32025090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      303  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.32383   -14.58139   -13.99788     0.39322    -1.48048    -0.36289
  in kB     -30.51477   -29.03634   -27.87438     0.78303    -2.94812    -0.72263
  external pressure =      -29.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.14 kB
  Total+kin.   -30.515     -29.036     -27.874       0.783      -2.948      -0.723
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12538      0.22803      6.49203         0.028136      0.052439     -0.162093
      0.33992     -4.00596      4.79019        -0.046791      0.955401      0.084403
      1.06792     -2.69470      4.79514        -0.879304     -1.997000     -0.050512
      0.28062     -1.99432      5.14029         0.089490     -0.084560     -0.057424
      1.40641     -2.49092      3.76176        -0.075886     -0.173369      0.074574
      1.89548     -2.72891      5.52364        -0.161034     -0.164927     -0.039756
     -5.02532     -1.76251      9.71742         0.005949      0.024226      0.008723
     -4.20451     -3.37764      7.78812        -0.003974      0.007779     -0.008874
     -3.33901     -0.86229      7.87362        -0.012034      0.018083      0.008680
     -1.75640      0.13373      9.79164         0.013586      0.005904      0.000380
     -1.74341      1.34628      2.42621         0.007634      0.012370      0.003765
     -1.72078      1.12555      7.34875        -0.028053      0.036741      0.028603
     -1.04333      1.89648      4.89496        -0.002330     -0.011729     -0.002534
     -0.79042      3.52038      6.96791        -0.041905     -0.003563      0.004631
     -0.74014     -1.34046      7.78358        -0.010159     -0.022248     -0.020854
     -0.52571     -1.04409     11.90059         0.007423      0.004317      0.001706
     -4.38093      2.00662      9.65593         0.884835      0.678842      0.020972
      0.72683     -3.49349      7.68466         0.021242      0.003822     -0.075453
      0.84640      5.56998      6.65769         0.004189     -0.011368     -0.006143
      0.77315      1.10560      3.06290         0.008667      0.034509     -0.125521
      0.87956     -1.86760      9.83235        -0.009809     -0.003329     -0.003088
      0.87838      1.43016      6.70281        -0.008818      0.030608      0.111311
      1.47952     -4.91878      9.80364         0.007888      0.013416     -0.003887
      1.92723     -1.15139      7.52887        -0.011587     -0.043265     -0.070568
      1.96722     -0.44588      4.85764         0.092020      0.479493      0.081130
     -2.08950      1.05932     12.22120         0.016386      0.033939     -0.038049
     -5.85273     -1.32728      7.24052         0.003436      0.009597      0.001215
     -1.75215      5.95172      7.17381        -0.027707     -0.051086      0.096668
     -0.58590     -5.67394      8.26156         0.019014      0.074622     -0.226442
      3.69852      0.89876      6.62213         0.028734      0.018597      0.115484
      4.54389      3.39239      6.99067         0.012793      0.009153      0.002279
     -4.60368     -1.84086      8.14839        -0.005167     -0.009853      0.012088
     -1.87188     -0.25028      8.20102         0.008283      0.009838      0.001528
     -1.86732     -0.30666     11.36341        -0.002850     -0.001444      0.004152
     -0.66542      5.03252      6.38759        -0.039045      0.033396      0.046200
     -0.60374      1.96065      6.47187         0.040821     -0.010655     -0.001506
     -0.56404      1.96660      3.34145         0.057843     -0.029995     -0.012389
      0.73224     -1.93405      8.22391         0.023489      0.025609     -0.007170
      0.75681     -1.94244     11.43911         0.007151     -0.001977      0.004822
      0.88023     -4.99874      8.30468        -0.027492     -0.024643      0.002609
      2.09090      0.23640      3.41131         0.010234      0.085696      0.175995
      4.92755      1.87720      6.46581        -0.005295     -0.013383      0.020347
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25417915 eV

  ML energy  without entropy=     -320.25417915  ML energy(sigma->0) =     -320.25417915

      MLFF:  cpu time      0.0100: real time      0.0195
     LOOP+:  cpu time      0.0100: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.43884543 E(eV): -.32025418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      304  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.31282   -14.55849   -13.99636     0.40974    -1.48063    -0.36193
  in kB     -30.49285   -28.99073   -27.87135     0.81593    -2.94842    -0.72072
  external pressure =      -29.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.12 kB
  Total+kin.   -30.493     -28.990     -27.871       0.816      -2.948      -0.721
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12539      0.22804      6.49200         0.028235      0.052883     -0.161003
      0.33990     -4.00554      4.79023        -0.049589      0.946551      0.083941
      1.06753     -2.69558      4.79512        -0.870851     -1.980074     -0.050352
      0.28078     -1.99447      5.14019         0.089352     -0.084503     -0.057344
      1.40627     -2.49123      3.76190        -0.075611     -0.173611      0.073996
      1.89519     -2.72919      5.52357        -0.160541     -0.165312     -0.039237
     -5.02532     -1.76250      9.71742         0.005911      0.024225      0.008799
     -4.20451     -3.37763      7.78811        -0.003989      0.007762     -0.008857
     -3.33902     -0.86229      7.87362        -0.012007      0.017977      0.008636
     -1.75639      0.13373      9.79164         0.013670      0.005772      0.000381
     -1.74341      1.34628      2.42621         0.007661      0.012355      0.003768
     -1.72079      1.12557      7.34876        -0.027946      0.036709      0.028525
     -1.04333      1.89648      4.89496        -0.002212     -0.011838     -0.002546
     -0.79044      3.52038      6.96791        -0.041951     -0.003497      0.004585
     -0.74014     -1.34047      7.78357        -0.010192     -0.022189     -0.020829
     -0.52571     -1.04409     11.90059         0.007396      0.004327      0.001701
     -4.38064      2.00684      9.65594         0.879585      0.672737      0.020961
      0.72684     -3.49348      7.68464         0.021346      0.003887     -0.075332
      0.84640      5.56998      6.65769         0.004162     -0.011420     -0.006091
      0.77316      1.10562      3.06286         0.008784      0.034405     -0.125488
      0.87956     -1.86760      9.83235        -0.009808     -0.003329     -0.003117
      0.87838      1.43017      6.70284        -0.008747      0.030540      0.111361
      1.47952     -4.91877      9.80364         0.007779      0.013372     -0.003879
      1.92722     -1.15140      7.52884        -0.011627     -0.043243     -0.070891
      1.96725     -0.44573      4.85767         0.091078      0.477039      0.081076
     -2.08950      1.05933     12.22118         0.016468      0.033948     -0.037961
     -5.85273     -1.32727      7.24052         0.003436      0.009584      0.001206
     -1.75216      5.95170      7.17384        -0.027715     -0.051184      0.097109
     -0.58589     -5.67392      8.26148         0.018763      0.074427     -0.226333
      3.69853      0.89877      6.62217         0.028656      0.018550      0.115546
      4.54389      3.39240      6.99067         0.012805      0.009132      0.002283
     -4.60368     -1.84086      8.14839        -0.005167     -0.009738      0.012169
     -1.87188     -0.25028      8.20103         0.008203      0.010037      0.001569
     -1.86732     -0.30666     11.36341        -0.002933     -0.001229      0.004057
     -0.66543      5.03252      6.38760        -0.039170      0.033478      0.046329
     -0.60373      1.96064      6.47187         0.040625     -0.010529     -0.001310
     -0.56403      1.96659      3.34145         0.057795     -0.029920     -0.012433
      0.73224     -1.93404      8.22391         0.023440      0.025515     -0.007316
      0.75681     -1.94244     11.43912         0.007145     -0.001939      0.004813
      0.88023     -4.99875      8.30468        -0.027350     -0.024405      0.002278
      2.09090      0.23642      3.41134         0.010269      0.086033      0.174805
      4.92755      1.87720      6.46581        -0.005157     -0.013286      0.020422
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25742778 eV

  ML energy  without entropy=     -320.25742778  ML energy(sigma->0) =     -320.25742778

      MLFF:  cpu time      0.0114: real time      0.0124
     LOOP+:  cpu time      0.0114: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.44012588 E(eV): -.32025743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      305  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.30162   -14.53527   -13.99480     0.42649    -1.48077    -0.36096
  in kB     -30.47056   -28.94449   -27.86825     0.84929    -2.94870    -0.71879
  external pressure =      -29.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.09 kB
  Total+kin.   -30.470     -28.944     -27.868       0.849      -2.949      -0.719
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12539      0.22805      6.49196         0.028332      0.053327     -0.159898
      0.33988     -4.00512      4.79027        -0.052394      0.937592      0.083478
      1.06714     -2.69646      4.79510        -0.862294     -1.962935     -0.050192
      0.28094     -1.99462      5.14009         0.089207     -0.084431     -0.057258
      1.40614     -2.49154      3.76203        -0.075325     -0.173840      0.073402
      1.89491     -2.72949      5.52350        -0.160028     -0.165689     -0.038706
     -5.02531     -1.76249      9.71742         0.005873      0.024225      0.008875
     -4.20451     -3.37763      7.78811        -0.004005      0.007745     -0.008838
     -3.33902     -0.86228      7.87363        -0.011980      0.017871      0.008591
     -1.75639      0.13373      9.79164         0.013754      0.005639      0.000382
     -1.74340      1.34628      2.42621         0.007688      0.012340      0.003772
     -1.72080      1.12558      7.34877        -0.027837      0.036676      0.028447
     -1.04333      1.89647      4.89496        -0.002092     -0.011947     -0.002557
     -0.79045      3.52038      6.96791        -0.041997     -0.003430      0.004539
     -0.74014     -1.34047      7.78356        -0.010225     -0.022128     -0.020802
     -0.52571     -1.04409     11.90059         0.007368      0.004338      0.001696
     -4.38035      2.00707      9.65594         0.874220      0.666508      0.020948
      0.72684     -3.49348      7.68461         0.021450      0.003952     -0.075205
      0.84641      5.56997      6.65769         0.004136     -0.011472     -0.006039
      0.77316      1.10563      3.06282         0.008901      0.034300     -0.125451
      0.87955     -1.86760      9.83235        -0.009808     -0.003329     -0.003145
      0.87838      1.43019      6.70288        -0.008674      0.030471      0.111408
      1.47953     -4.91877      9.80364         0.007668      0.013326     -0.003872
      1.92722     -1.15142      7.52882        -0.011667     -0.043218     -0.071213
      1.96728     -0.44557      4.85770         0.090131      0.474566      0.081017
     -2.08949      1.05934     12.22117         0.016550      0.033955     -0.037872
     -5.85273     -1.32727      7.24052         0.003436      0.009571      0.001197
     -1.75217      5.95168      7.17387        -0.027721     -0.051280      0.097550
     -0.58588     -5.67390      8.26141         0.018510      0.074229     -0.226219
      3.69854      0.89878      6.62221         0.028577      0.018503      0.115606
      4.54390      3.39240      6.99067         0.012817      0.009111      0.002287
     -4.60368     -1.84086      8.14839        -0.005166     -0.009623      0.012249
     -1.87188     -0.25028      8.20103         0.008124      0.010237      0.001610
     -1.86732     -0.30666     11.36341        -0.003016     -0.001014      0.003962
     -0.66544      5.03253      6.38761        -0.039296      0.033558      0.046458
     -0.60373      1.96064      6.47187         0.040426     -0.010401     -0.001111
     -0.56402      1.96659      3.34145         0.057745     -0.029844     -0.012476
      0.73224     -1.93404      8.22391         0.023390      0.025420     -0.007463
      0.75681     -1.94244     11.43912         0.007139     -0.001901      0.004804
      0.88022     -4.99875      8.30468        -0.027205     -0.024162      0.001943
      2.09090      0.23643      3.41137         0.010303      0.086368      0.173600
      4.92755      1.87719      6.46582        -0.005017     -0.013187      0.020497
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26065016 eV

  ML energy  without entropy=     -320.26065016  ML energy(sigma->0) =     -320.26065016

      MLFF:  cpu time      0.0101: real time      0.0191
     LOOP+:  cpu time      0.0101: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.44140743 E(eV): -.32026065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      306  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.29025   -14.51173   -13.99320     0.44347    -1.48090    -0.35998
  in kB     -30.44791   -28.89763   -27.86507     0.88309    -2.94896    -0.71684
  external pressure =      -29.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.07 kB
  Total+kin.   -30.448     -28.897     -27.865       0.883      -2.949      -0.717
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12540      0.22806      6.49193         0.028429      0.053771     -0.158777
      0.33986     -4.00470      4.79031        -0.055204      0.928524      0.083012
      1.06676     -2.69734      4.79507        -0.853633     -1.945585     -0.050030
      0.28110     -1.99477      5.13999         0.089053     -0.084341     -0.057166
      1.40600     -2.49185      3.76216        -0.075025     -0.174056      0.072793
      1.89462     -2.72978      5.52343        -0.159494     -0.166057     -0.038164
     -5.02531     -1.76248      9.71743         0.005835      0.024225      0.008952
     -4.20451     -3.37763      7.78811        -0.004021      0.007727     -0.008819
     -3.33902     -0.86227      7.87363        -0.011953      0.017766      0.008547
     -1.75638      0.13374      9.79164         0.013836      0.005506      0.000383
     -1.74340      1.34629      2.42621         0.007715      0.012324      0.003776
     -1.72081      1.12559      7.34878        -0.027728      0.036642      0.028367
     -1.04333      1.89647      4.89495        -0.001970     -0.012056     -0.002569
     -0.79046      3.52038      6.96791        -0.042041     -0.003363      0.004491
     -0.74015     -1.34048      7.78356        -0.010259     -0.022066     -0.020774
     -0.52570     -1.04409     11.90059         0.007340      0.004349      0.001691
     -4.38005      2.00729      9.65595         0.868740      0.660155      0.020931
      0.72685     -3.49348      7.68459         0.021554      0.004018     -0.075074
      0.84641      5.56997      6.65768         0.004109     -0.011523     -0.005986
      0.77316      1.10564      3.06277         0.009020      0.034193     -0.125411
      0.87955     -1.86760      9.83235        -0.009806     -0.003329     -0.003175
      0.87838      1.43020      6.70292        -0.008600      0.030402      0.111452
      1.47953     -4.91876      9.80364         0.007555      0.013279     -0.003866
      1.92721     -1.15143      7.52880        -0.011707     -0.043191     -0.071535
      1.96731     -0.44541      4.85772         0.089181      0.472073      0.080955
     -2.08949      1.05935     12.22116         0.016632      0.033961     -0.037781
     -5.85272     -1.32727      7.24052         0.003436      0.009558      0.001188
     -1.75218      5.95167      7.17391        -0.027726     -0.051376      0.097992
     -0.58588     -5.67387      8.26133         0.018255      0.074029     -0.226099
      3.69855      0.89878      6.62225         0.028496      0.018455      0.115663
      4.54390      3.39240      6.99067         0.012829      0.009089      0.002291
     -4.60368     -1.84086      8.14839        -0.005164     -0.009506      0.012330
     -1.87187     -0.25027      8.20103         0.008044      0.010436      0.001650
     -1.86732     -0.30666     11.36341        -0.003099     -0.000798      0.003867
     -0.66545      5.03254      6.38762        -0.039422      0.033638      0.046588
     -0.60372      1.96064      6.47187         0.040224     -0.010271     -0.000910
     -0.56401      1.96658      3.34145         0.057693     -0.029765     -0.012520
      0.73225     -1.93403      8.22391         0.023339      0.025323     -0.007613
      0.75681     -1.94244     11.43912         0.007133     -0.001862      0.004794
      0.88021     -4.99876      8.30468        -0.027057     -0.023916      0.001606
      2.09091      0.23645      3.41141         0.010336      0.086702      0.172378
      4.92755      1.87719      6.46582        -0.004875     -0.013086      0.020572
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26384596 eV

  ML energy  without entropy=     -320.26384596  ML energy(sigma->0) =     -320.26384596

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.44269013 E(eV): -.32026385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      307  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.27870   -14.48788   -13.99157     0.46067    -1.48102    -0.35899
  in kB     -30.42491   -28.85014   -27.86182     0.91734    -2.94920    -0.71488
  external pressure =      -29.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.05 kB
  Total+kin.   -30.425     -28.850     -27.862       0.918      -2.949      -0.715
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12540      0.22807      6.49190         0.028523      0.054216     -0.157641
      0.33983     -4.00428      4.79034        -0.058018      0.919350      0.082546
      1.06637     -2.69822      4.79505        -0.844869     -1.928025     -0.049867
      0.28126     -1.99492      5.13988         0.088891     -0.084234     -0.057070
      1.40587     -2.49216      3.76229        -0.074713     -0.174258      0.072167
      1.89433     -2.73008      5.52336        -0.158939     -0.166416     -0.037611
     -5.02531     -1.76248      9.71743         0.005796      0.024224      0.009030
     -4.20452     -3.37762      7.78810        -0.004036      0.007709     -0.008799
     -3.33903     -0.86227      7.87363        -0.011925      0.017661      0.008504
     -1.75638      0.13374      9.79164         0.013918      0.005372      0.000384
     -1.74340      1.34629      2.42621         0.007742      0.012308      0.003779
     -1.72082      1.12560      7.34879        -0.027617      0.036605      0.028286
     -1.04334      1.89647      4.89495        -0.001846     -0.012166     -0.002580
     -0.79048      3.52038      6.96791        -0.042085     -0.003295      0.004442
     -0.74015     -1.34049      7.78355        -0.010293     -0.022001     -0.020744
     -0.52570     -1.04409     11.90059         0.007311      0.004360      0.001686
     -4.37976      2.00752      9.65596         0.863142      0.653677      0.020910
      0.72686     -3.49348      7.68456         0.021657      0.004083     -0.074939
      0.84641      5.56996      6.65768         0.004081     -0.011573     -0.005933
      0.77317      1.10565      3.06273         0.009140      0.034085     -0.125368
      0.87955     -1.86760      9.83234        -0.009804     -0.003328     -0.003204
      0.87837      1.43021      6.70296        -0.008526      0.030331      0.111494
      1.47953     -4.91876      9.80364         0.007440      0.013231     -0.003859
      1.92721     -1.15145      7.52877        -0.011746     -0.043161     -0.071857
      1.96734     -0.44525      4.85775         0.088228      0.469561      0.080888
     -2.08948      1.05936     12.22115         0.016714      0.033965     -0.037688
     -5.85272     -1.32726      7.24052         0.003436      0.009544      0.001180
     -1.75219      5.95165      7.17394        -0.027729     -0.051470      0.098433
     -0.58587     -5.67385      8.26125         0.017997      0.073825     -0.225973
      3.69856      0.89879      6.62229         0.028414      0.018406      0.115717
      4.54391      3.39240      6.99067         0.012840      0.009067      0.002295
     -4.60369     -1.84087      8.14839        -0.005162     -0.009388      0.012411
     -1.87187     -0.25027      8.20103         0.007964      0.010636      0.001689
     -1.86732     -0.30666     11.36341        -0.003181     -0.000583      0.003772
     -0.66545      5.03254      6.38763        -0.039548      0.033717      0.046718
     -0.60371      1.96064      6.47187         0.040019     -0.010140     -0.000708
     -0.56400      1.96658      3.34145         0.057639     -0.029685     -0.012564
      0.73225     -1.93403      8.22390         0.023287      0.025225     -0.007764
      0.75681     -1.94244     11.43912         0.007127     -0.001822      0.004784
      0.88021     -4.99876      8.30468        -0.026905     -0.023665      0.001264
      2.09091      0.23646      3.41144         0.010368      0.087033      0.171142
      4.92755      1.87719      6.46583        -0.004732     -0.012983      0.020647
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26701485 eV

  ML energy  without entropy=     -320.26701485  ML energy(sigma->0) =     -320.26701485

      MLFF:  cpu time      0.0101: real time      0.0204
     LOOP+:  cpu time      0.0101: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.44397400 E(eV): -.32026701E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      308  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.26696   -14.46372   -13.98990     0.47810    -1.48113    -0.35800
  in kB     -30.40154   -28.80202   -27.85849     0.95205    -2.94943    -0.71289
  external pressure =      -29.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.02 kB
  Total+kin.   -30.401     -28.802     -27.858       0.952      -2.949      -0.713
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12541      0.22808      6.49187         0.028617      0.054660     -0.156489
      0.33981     -4.00386      4.79038        -0.060835      0.910070      0.082077
      1.06599     -2.69909      4.79503        -0.836003     -1.910256     -0.049702
      0.28142     -1.99507      5.13978         0.088721     -0.084109     -0.056968
      1.40573     -2.49247      3.76242        -0.074388     -0.174446      0.071526
      1.89404     -2.73038      5.52329        -0.158362     -0.166767     -0.037046
     -5.02531     -1.76247      9.71743         0.005756      0.024224      0.009108
     -4.20452     -3.37762      7.78810        -0.004052      0.007691     -0.008778
     -3.33903     -0.86226      7.87364        -0.011897      0.017556      0.008460
     -1.75638      0.13374      9.79164         0.014000      0.005237      0.000385
     -1.74340      1.34630      2.42621         0.007769      0.012292      0.003782
     -1.72083      1.12561      7.34880        -0.027505      0.036568      0.028204
     -1.04334      1.89646      4.89495        -0.001721     -0.012276     -0.002591
     -0.79049      3.52038      6.96791        -0.042127     -0.003227      0.004392
     -0.74015     -1.34050      7.78354        -0.010327     -0.021935     -0.020712
     -0.52570     -1.04409     11.90059         0.007282      0.004372      0.001681
     -4.37946      2.00774      9.65596         0.857428      0.647073      0.020886
      0.72686     -3.49348      7.68454         0.021761      0.004148     -0.074798
      0.84641      5.56996      6.65768         0.004053     -0.011623     -0.005880
      0.77317      1.10566      3.06269         0.009260      0.033975     -0.125321
      0.87954     -1.86760      9.83234        -0.009802     -0.003328     -0.003234
      0.87837      1.43022      6.70299        -0.008449      0.030259      0.111533
      1.47953     -4.91875      9.80364         0.007323      0.013182     -0.003853
      1.92721     -1.15146      7.52875        -0.011786     -0.043128     -0.072178
      1.96737     -0.44509      4.85778         0.087271      0.467030      0.080817
     -2.08947      1.05937     12.22113         0.016796      0.033968     -0.037594
     -5.85272     -1.32726      7.24052         0.003436      0.009530      0.001171
     -1.75220      5.95163      7.17397        -0.027731     -0.051562      0.098875
     -0.58586     -5.67382      8.26118         0.017737      0.073619     -0.225842
      3.69857      0.89879      6.62233         0.028330      0.018356      0.115768
      4.54391      3.39241      6.99068         0.012851      0.009045      0.002299
     -4.60369     -1.84087      8.14840        -0.005160     -0.009268      0.012493
     -1.87187     -0.25027      8.20103         0.007884      0.010835      0.001728
     -1.86733     -0.30666     11.36341        -0.003263     -0.000366      0.003677
     -0.66546      5.03255      6.38764        -0.039674      0.033795      0.046849
     -0.60370      1.96064      6.47187         0.039811     -0.010008     -0.000503
     -0.56399      1.96657      3.34144         0.057582     -0.029602     -0.012608
      0.73226     -1.93402      8.22390         0.023233      0.025125     -0.007918
      0.75682     -1.94244     11.43912         0.007121     -0.001781      0.004773
      0.88020     -4.99876      8.30468        -0.026750     -0.023409      0.000919
      2.09091      0.23648      3.41147         0.010399      0.087363      0.169889
      4.92754      1.87719      6.46583        -0.004587     -0.012879      0.020722
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27015652 eV

  ML energy  without entropy=     -320.27015652  ML energy(sigma->0) =     -320.27015652

      MLFF:  cpu time      0.0127: real time      0.0278
     LOOP+:  cpu time      0.0127: real time      0.0278

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.44525908 E(eV): -.32027016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      309  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.25505   -14.43924   -13.98819     0.49575    -1.48124    -0.35699
  in kB     -30.37781   -28.75328   -27.85509     0.98720    -2.94963    -0.71088
  external pressure =      -29.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -29.00 kB
  Total+kin.   -30.378     -28.753     -27.855       0.987      -2.950      -0.711
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12542      0.22809      6.49184         0.028709      0.055104     -0.155321
      0.33978     -4.00344      4.79042        -0.063654      0.900684      0.081608
      1.06560     -2.69997      4.79501        -0.827035     -1.892280     -0.049536
      0.28158     -1.99523      5.13968         0.088543     -0.083967     -0.056860
      1.40560     -2.49279      3.76255        -0.074050     -0.174620      0.070868
      1.89375     -2.73069      5.52323        -0.157764     -0.167109     -0.036471
     -5.02531     -1.76246      9.71744         0.005716      0.024224      0.009187
     -4.20452     -3.37762      7.78810        -0.004068      0.007673     -0.008756
     -3.33904     -0.86226      7.87364        -0.011868      0.017451      0.008417
     -1.75637      0.13374      9.79164         0.014080      0.005101      0.000386
     -1.74339      1.34630      2.42621         0.007797      0.012275      0.003785
     -1.72084      1.12563      7.34881        -0.027392      0.036528      0.028121
     -1.04334      1.89646      4.89495        -0.001593     -0.012387     -0.002602
     -0.79051      3.52038      6.96791        -0.042169     -0.003158      0.004340
     -0.74016     -1.34050      7.78354        -0.010362     -0.021868     -0.020679
     -0.52570     -1.04409     11.90059         0.007252      0.004383      0.001675
     -4.37917      2.00796      9.65597         0.851596      0.640344      0.020859
      0.72687     -3.49348      7.68451         0.021865      0.004213     -0.074652
      0.84641      5.56996      6.65768         0.004025     -0.011672     -0.005827
      0.77317      1.10567      3.06265         0.009381      0.033864     -0.125270
      0.87954     -1.86760      9.83234        -0.009798     -0.003327     -0.003264
      0.87837      1.43023      6.70303        -0.008372      0.030186      0.111570
      1.47954     -4.91875      9.80364         0.007203      0.013131     -0.003847
      1.92720     -1.15148      7.52872        -0.011825     -0.043093     -0.072499
      1.96740     -0.44493      4.85781         0.086311      0.464479      0.080742
     -2.08947      1.05938     12.22112         0.016877      0.033970     -0.037498
     -5.85272     -1.32726      7.24052         0.003435      0.009516      0.001163
     -1.75221      5.95161      7.17401        -0.027732     -0.051654      0.099316
     -0.58586     -5.67380      8.26110         0.017474      0.073409     -0.225704
      3.69858      0.89880      6.62237         0.028243      0.018306      0.115817
      4.54391      3.39241      6.99068         0.012862      0.009022      0.002303
     -4.60369     -1.84087      8.14840        -0.005158     -0.009147      0.012575
     -1.87187     -0.25027      8.20103         0.007803      0.011034      0.001766
     -1.86733     -0.30666     11.36341        -0.003345     -0.000150      0.003582
     -0.66547      5.03255      6.38765        -0.039800      0.033873      0.046981
     -0.60370      1.96063      6.47187         0.039600     -0.009874     -0.000296
     -0.56397      1.96656      3.34144         0.057523     -0.029518     -0.012652
      0.73226     -1.93402      8.22390         0.023178      0.025024     -0.008073
      0.75682     -1.94244     11.43912         0.007114     -0.001740      0.004762
      0.88020     -4.99877      8.30468        -0.026592     -0.023149      0.000570
      2.09091      0.23650      3.41151         0.010429      0.087691      0.168620
      4.92754      1.87718      6.46583        -0.004440     -0.012773      0.020797
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27327066 eV

  ML energy  without entropy=     -320.27327066  ML energy(sigma->0) =     -320.27327066

      MLFF:  cpu time      0.0129: real time      0.0219
     LOOP+:  cpu time      0.0129: real time      0.0219

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.44654540 E(eV): -.32027327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      310  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.24295   -14.41445   -13.98645     0.51363    -1.48133    -0.35597
  in kB     -30.35372   -28.70391   -27.85161     1.02280    -2.94982    -0.70886
  external pressure =      -28.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.97 kB
  Total+kin.   -30.354     -28.704     -27.852       1.023      -2.950      -0.709
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12542      0.22810      6.49180         0.028800      0.055548     -0.154137
      0.33975     -4.00302      4.79046        -0.066475      0.891195      0.081136
      1.06522     -2.70084      4.79498        -0.817966     -1.874098     -0.049369
      0.28174     -1.99538      5.13957         0.088356     -0.083807     -0.056747
      1.40546     -2.49312      3.76268        -0.073699     -0.174779      0.070194
      1.89346     -2.73100      5.52316        -0.157145     -0.167441     -0.035884
     -5.02530     -1.76245      9.71744         0.005675      0.024223      0.009267
     -4.20452     -3.37762      7.78809        -0.004084      0.007654     -0.008734
     -3.33904     -0.86225      7.87364        -0.011839      0.017347      0.008375
     -1.75637      0.13374      9.79164         0.014159      0.004965      0.000387
     -1.74339      1.34631      2.42622         0.007825      0.012257      0.003787
     -1.72085      1.12564      7.34882        -0.027277      0.036487      0.028036
     -1.04334      1.89645      4.89495        -0.001464     -0.012498     -0.002613
     -0.79052      3.52037      6.96792        -0.042210     -0.003089      0.004288
     -0.74016     -1.34051      7.78353        -0.010397     -0.021798     -0.020644
     -0.52569     -1.04408     11.90059         0.007221      0.004394      0.001670
     -4.37887      2.00818      9.65598         0.845646      0.633487      0.020829
      0.72688     -3.49348      7.68449         0.021969      0.004278     -0.074502
      0.84641      5.56995      6.65768         0.003997     -0.011720     -0.005773
      0.77317      1.10568      3.06260         0.009503      0.033751     -0.125216
      0.87954     -1.86760      9.83234        -0.009795     -0.003326     -0.003295
      0.87836      1.43024      6.70307        -0.008294      0.030112      0.111605
      1.47954     -4.91874      9.80364         0.007081      0.013079     -0.003842
      1.92720     -1.15149      7.52870        -0.011863     -0.043055     -0.072819
      1.96743     -0.44477      4.85783         0.085348      0.461909      0.080662
     -2.08946      1.05940     12.22111         0.016959      0.033970     -0.037400
     -5.85272     -1.32725      7.24052         0.003435      0.009502      0.001154
     -1.75222      5.95160      7.17404        -0.027730     -0.051745      0.099757
     -0.58585     -5.67377      8.26102         0.017210      0.073197     -0.225561
      3.69859      0.89881      6.62241         0.028156      0.018255      0.115863
      4.54392      3.39241      6.99068         0.012873      0.008999      0.002306
     -4.60369     -1.84087      8.14840        -0.005155     -0.009026      0.012657
     -1.87187     -0.25027      8.20103         0.007723      0.011234      0.001803
     -1.86733     -0.30666     11.36342        -0.003426      0.000066      0.003487
     -0.66548      5.03256      6.38765        -0.039926      0.033949      0.047113
     -0.60369      1.96063      6.47187         0.039385     -0.009739     -0.000088
     -0.56396      1.96656      3.34144         0.057462     -0.029431     -0.012697
      0.73227     -1.93401      8.22390         0.023121      0.024921     -0.008231
      0.75682     -1.94244     11.43912         0.007107     -0.001697      0.004750
      0.88019     -4.99877      8.30468        -0.026431     -0.022884      0.000218
      2.09091      0.23652      3.41154         0.010458      0.088017      0.167335
      4.92754      1.87718      6.46584        -0.004291     -0.012665      0.020873
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27635694 eV

  ML energy  without entropy=     -320.27635694  ML energy(sigma->0) =     -320.27635694

      MLFF:  cpu time      0.0150: real time      0.0214
     LOOP+:  cpu time      0.0149: real time      0.0214

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.44783301 E(eV): -.32027636E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      311  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.23067   -14.38935   -13.98466     0.53173    -1.48142    -0.35495
  in kB     -30.32927   -28.65393   -27.84806     1.05885    -2.94999    -0.70681
  external pressure =      -28.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.94 kB
  Total+kin.   -30.329     -28.654     -27.848       1.059      -2.950      -0.707
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12543      0.22811      6.49177         0.028889      0.055993     -0.152936
      0.33972     -4.00261      4.79049        -0.069295      0.881603      0.080664
      1.06484     -2.70172      4.79496        -0.808799     -1.855712     -0.049201
      0.28191     -1.99554      5.13947         0.088160     -0.083628     -0.056628
      1.40532     -2.49344      3.76282        -0.073334     -0.174924      0.069504
      1.89317     -2.73131      5.52309        -0.156503     -0.167763     -0.035286
     -5.02530     -1.76244      9.71744         0.005634      0.024223      0.009347
     -4.20452     -3.37761      7.78809        -0.004101      0.007635     -0.008711
     -3.33904     -0.86224      7.87364        -0.011810      0.017243      0.008332
     -1.75636      0.13374      9.79164         0.014238      0.004827      0.000387
     -1.74339      1.34631      2.42622         0.007853      0.012239      0.003790
     -1.72086      1.12565      7.34883        -0.027161      0.036445      0.027950
     -1.04334      1.89645      4.89495        -0.001332     -0.012609     -0.002624
     -0.79054      3.52037      6.96792        -0.042249     -0.003019      0.004234
     -0.74016     -1.34052      7.78352        -0.010432     -0.021727     -0.020607
     -0.52569     -1.04408     11.90059         0.007190      0.004406      0.001664
     -4.37858      2.00841      9.65599         0.839576      0.626503      0.020794
      0.72689     -3.49347      7.68446         0.022072      0.004343     -0.074346
      0.84641      5.56995      6.65767         0.003968     -0.011767     -0.005719
      0.77318      1.10570      3.06256         0.009626      0.033637     -0.125158
      0.87953     -1.86760      9.83234        -0.009791     -0.003324     -0.003326
      0.87836      1.43025      6.70311        -0.008214      0.030037      0.111636
      1.47954     -4.91874      9.80363         0.006956      0.013025     -0.003837
      1.92719     -1.15151      7.52867        -0.011902     -0.043014     -0.073139
      1.96746     -0.44461      4.85786         0.084382      0.459320      0.080577
     -2.08946      1.05941     12.22109         0.017040      0.033969     -0.037300
     -5.85272     -1.32725      7.24052         0.003434      0.009487      0.001145
     -1.75223      5.95158      7.17407        -0.027728     -0.051834      0.100198
     -0.58585     -5.67374      8.26094         0.016942      0.072982     -0.225412
      3.69860      0.89881      6.62245         0.028066      0.018203      0.115906
      4.54392      3.39242      6.99068         0.012884      0.008975      0.002310
     -4.60369     -1.84087      8.14840        -0.005152     -0.008902      0.012740
     -1.87187     -0.25026      8.20103         0.007642      0.011433      0.001839
     -1.86733     -0.30666     11.36342        -0.003506      0.000282      0.003392
     -0.66549      5.03257      6.38766        -0.040052      0.034025      0.047246
     -0.60368      1.96063      6.47187         0.039168     -0.009602      0.000123
     -0.56395      1.96655      3.34144         0.057399     -0.029342     -0.012741
      0.73227     -1.93401      8.22390         0.023063      0.024816     -0.008390
      0.75682     -1.94244     11.43912         0.007099     -0.001654      0.004737
      0.88019     -4.99878      8.30468        -0.026266     -0.022615     -0.000137
      2.09092      0.23653      3.41157         0.010486      0.088341      0.166034
      4.92754      1.87718      6.46584        -0.004141     -0.012555      0.020948
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27941505 eV

  ML energy  without entropy=     -320.27941505  ML energy(sigma->0) =     -320.27941505

      MLFF:  cpu time      0.0166: real time      0.0168
     LOOP+:  cpu time      0.0166: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.44912194 E(eV): -.32027942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      312  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.21821   -14.36394   -13.98284     0.55006    -1.48149    -0.35391
  in kB     -30.30445   -28.60332   -27.84443     1.09534    -2.95013    -0.70475
  external pressure =      -28.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.92 kB
  Total+kin.   -30.304     -28.603     -27.844       1.096      -2.950      -0.705
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12543      0.22813      6.49174         0.028977      0.056437     -0.151718
      0.33969     -4.00219      4.79053        -0.072115      0.871910      0.080190
      1.06446     -2.70259      4.79494        -0.799532     -1.837123     -0.049031
      0.28207     -1.99570      5.13936         0.087956     -0.083431     -0.056503
      1.40519     -2.49377      3.76295        -0.072955     -0.175054      0.068798
      1.89288     -2.73162      5.52302        -0.155839     -0.168076     -0.034677
     -5.02530     -1.76243      9.71745         0.005592      0.024224      0.009428
     -4.20452     -3.37761      7.78809        -0.004117      0.007615     -0.008687
     -3.33905     -0.86224      7.87365        -0.011780      0.017140      0.008291
     -1.75636      0.13375      9.79164         0.014315      0.004689      0.000388
     -1.74338      1.34631      2.42622         0.007881      0.012220      0.003792
     -1.72087      1.12567      7.34884        -0.027044      0.036400      0.027863
     -1.04334      1.89644      4.89495        -0.001199     -0.012721     -0.002635
     -0.79055      3.52037      6.96792        -0.042288     -0.002949      0.004179
     -0.74017     -1.34053      7.78351        -0.010468     -0.021654     -0.020569
     -0.52569     -1.04408     11.90059         0.007158      0.004418      0.001658
     -4.37828      2.00863      9.65599         0.833388      0.619391      0.020757
      0.72690     -3.49347      7.68443         0.022176      0.004408     -0.074186
      0.84642      5.56994      6.65767         0.003939     -0.011814     -0.005664
      0.77318      1.10571      3.06252         0.009750      0.033521     -0.125096
      0.87953     -1.86761      9.83234        -0.009786     -0.003323     -0.003357
      0.87836      1.43026      6.70315        -0.008133      0.029961      0.111665
      1.47954     -4.91874      9.80363         0.006829      0.012971     -0.003832
      1.92719     -1.15152      7.52865        -0.011940     -0.042970     -0.073458
      1.96749     -0.44444      4.85789         0.083412      0.456711      0.080488
     -2.08945      1.05942     12.22108         0.017121      0.033966     -0.037199
     -5.85272     -1.32725      7.24052         0.003434      0.009473      0.001137
     -1.75224      5.95156      7.17411        -0.027723     -0.051922      0.100639
     -0.58584     -5.67372      8.26086         0.016673      0.072763     -0.225257
      3.69861      0.89882      6.62249         0.027975      0.018151      0.115946
      4.54393      3.39242      6.99068         0.012894      0.008951      0.002313
     -4.60369     -1.84087      8.14841        -0.005149     -0.008778      0.012823
     -1.87186     -0.25026      8.20103         0.007562      0.011632      0.001875
     -1.86733     -0.30666     11.36342        -0.003587      0.000499      0.003297
     -0.66549      5.03258      6.38767        -0.040179      0.034100      0.047379
     -0.60367      1.96063      6.47187         0.038947     -0.009464      0.000336
     -0.56394      1.96655      3.34143         0.057333     -0.029251     -0.012786
      0.73228     -1.93400      8.22390         0.023003      0.024710     -0.008552
      0.75682     -1.94244     11.43912         0.007092     -0.001610      0.004725
      0.88018     -4.99878      8.30468        -0.026097     -0.022341     -0.000497
      2.09092      0.23655      3.41161         0.010513      0.088663      0.164716
      4.92754      1.87718      6.46585        -0.003989     -0.012443      0.021024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28244468 eV

  ML energy  without entropy=     -320.28244468  ML energy(sigma->0) =     -320.28244468

      MLFF:  cpu time      0.0142: real time      0.0257
     LOOP+:  cpu time      0.0142: real time      0.0257

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.45041222 E(eV): -.32028244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      313  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.20556   -14.33822   -13.98098     0.56861    -1.48155    -0.35287
  in kB     -30.27927   -28.55210   -27.84072     1.13228    -2.95026    -0.70267
  external pressure =      -28.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.89 kB
  Total+kin.   -30.279     -28.552     -27.841       1.132      -2.950      -0.703
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12544      0.22814      6.49171         0.029063      0.056881     -0.150484
      0.33966     -4.00178      4.79057        -0.074933      0.862117      0.079715
      1.06408     -2.70346      4.79491        -0.790167     -1.818334     -0.048860
      0.28224     -1.99585      5.13925         0.087744     -0.083214     -0.056373
      1.40505     -2.49410      3.76308        -0.072562     -0.175168      0.068075
      1.89258     -2.73194      5.52296        -0.155152     -0.168378     -0.034057
     -5.02530     -1.76243      9.71745         0.005550      0.024224      0.009510
     -4.20452     -3.37761      7.78809        -0.004133      0.007595     -0.008662
     -3.33905     -0.86223      7.87365        -0.011749      0.017037      0.008249
     -1.75635      0.13375      9.79164         0.014392      0.004550      0.000389
     -1.74338      1.34632      2.42622         0.007910      0.012201      0.003794
     -1.72087      1.12568      7.34885        -0.026926      0.036355      0.027775
     -1.04334      1.89644      4.89495        -0.001064     -0.012833     -0.002646
     -0.79057      3.52037      6.96792        -0.042326     -0.002878      0.004122
     -0.74017     -1.34054      7.78351        -0.010504     -0.021580     -0.020529
     -0.52569     -1.04408     11.90059         0.007125      0.004430      0.001651
     -4.37799      2.00885      9.65600         0.827079      0.612151      0.020716
      0.72690     -3.49347      7.68441         0.022279      0.004472     -0.074020
      0.84642      5.56994      6.65767         0.003909     -0.011860     -0.005610
      0.77318      1.10572      3.06247         0.009874      0.033404     -0.125031
      0.87953     -1.86761      9.83234        -0.009780     -0.003321     -0.003389
      0.87836      1.43027      6.70319        -0.008052      0.029884      0.111692
      1.47955     -4.91873      9.80363         0.006700      0.012914     -0.003828
      1.92719     -1.15154      7.52862        -0.011978     -0.042924     -0.073776
      1.96752     -0.44428      4.85792         0.082440      0.454083      0.080394
     -2.08945      1.05943     12.22107         0.017202      0.033962     -0.037096
     -5.85272     -1.32724      7.24052         0.003433      0.009458      0.001129
     -1.75225      5.95154      7.17415        -0.027717     -0.052008      0.101080
     -0.58583     -5.67369      8.26078         0.016402      0.072542     -0.225096
      3.69862      0.89883      6.62253         0.027881      0.018097      0.115983
      4.54393      3.39242      6.99068         0.012904      0.008927      0.002317
     -4.60369     -1.84088      8.14841        -0.005145     -0.008652      0.012907
     -1.87186     -0.25026      8.20103         0.007481      0.011830      0.001910
     -1.86733     -0.30666     11.36342        -0.003667      0.000715      0.003202
     -0.66550      5.03258      6.38768        -0.040305      0.034174      0.047514
     -0.60366      1.96063      6.47187         0.038724     -0.009324      0.000550
     -0.56393      1.96654      3.34143         0.057264     -0.029157     -0.012831
      0.73228     -1.93400      8.22389         0.022942      0.024602     -0.008716
      0.75682     -1.94244     11.43912         0.007084     -0.001565      0.004711
      0.88018     -4.99879      8.30468        -0.025926     -0.022063     -0.000860
      2.09092      0.23657      3.41164         0.010539      0.088982      0.163382
      4.92754      1.87717      6.46585        -0.003835     -0.012330      0.021099
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28544552 eV

  ML energy  without entropy=     -320.28544552  ML energy(sigma->0) =     -320.28544552

      MLFF:  cpu time      0.0111: real time      0.0135
     LOOP+:  cpu time      0.0111: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.45170390 E(eV): -.32028545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      314  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.19274   -14.31219   -13.97908     0.58738    -1.48161    -0.35181
  in kB     -30.25373   -28.50027   -27.83694     1.16967    -2.95037    -0.70057
  external pressure =      -28.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.86 kB
  Total+kin.   -30.254     -28.500     -27.837       1.170      -2.950      -0.701
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12545      0.22815      6.49168         0.029148      0.057325     -0.149232
      0.33962     -4.00137      4.79061        -0.077748      0.852226      0.079238
      1.06370     -2.70433      4.79489        -0.780706     -1.799346     -0.048688
      0.28241     -1.99601      5.13914         0.087522     -0.082978     -0.056236
      1.40491     -2.49443      3.76321        -0.072155     -0.175267      0.067335
      1.89228     -2.73226      5.52289        -0.154442     -0.168670     -0.033425
     -5.02530     -1.76242      9.71745         0.005507      0.024224      0.009592
     -4.20453     -3.37761      7.78808        -0.004150      0.007575     -0.008636
     -3.33906     -0.86223      7.87365        -0.011718      0.016935      0.008208
     -1.75635      0.13375      9.79164         0.014468      0.004410      0.000389
     -1.74338      1.34632      2.42622         0.007938      0.012181      0.003795
     -1.72088      1.12569      7.34886        -0.026807      0.036307      0.027686
     -1.04334      1.89644      4.89495        -0.000926     -0.012946     -0.002657
     -0.79058      3.52037      6.96792        -0.042363     -0.002806      0.004065
     -0.74017     -1.34054      7.78350        -0.010540     -0.021503     -0.020488
     -0.52568     -1.04408     11.90059         0.007091      0.004442      0.001645
     -4.37769      2.00907      9.65601         0.820650      0.604782      0.020672
      0.72691     -3.49347      7.68438         0.022383      0.004537     -0.073850
      0.84642      5.56994      6.65767         0.003879     -0.011905     -0.005555
      0.77319      1.10573      3.06243         0.009999      0.033285     -0.124962
      0.87952     -1.86761      9.83234        -0.009774     -0.003319     -0.003422
      0.87835      1.43028      6.70323        -0.007968      0.029807      0.111715
      1.47955     -4.91873      9.80363         0.006568      0.012857     -0.003824
      1.92718     -1.15155      7.52859        -0.012016     -0.042874     -0.074094
      1.96755     -0.44412      4.85795         0.081465      0.451436      0.080295
     -2.08944      1.05944     12.22105         0.017283      0.033957     -0.036991
     -5.85272     -1.32724      7.24052         0.003433      0.009442      0.001120
     -1.75226      5.95152      7.17418        -0.027710     -0.052094      0.101520
     -0.58583     -5.67367      8.26070         0.016128      0.072318     -0.224929
      3.69863      0.89883      6.62257         0.027786      0.018043      0.116017
      4.54394      3.39243      6.99068         0.012914      0.008902      0.002320
     -4.60369     -1.84088      8.14841        -0.005141     -0.008525      0.012991
     -1.87186     -0.25026      8.20103         0.007400      0.012029      0.001944
     -1.86733     -0.30666     11.36342        -0.003746      0.000932      0.003107
     -0.66551      5.03259      6.38769        -0.040431      0.034248      0.047648
     -0.60366      1.96062      6.47187         0.038497     -0.009183      0.000767
     -0.56392      1.96653      3.34143         0.057194     -0.029062     -0.012876
      0.73229     -1.93399      8.22389         0.022879      0.024493     -0.008882
      0.75682     -1.94245     11.43912         0.007075     -0.001520      0.004697
      0.88017     -4.99879      8.30468        -0.025750     -0.021780     -0.001226
      2.09092      0.23659      3.41167         0.010564      0.089300      0.162030
      4.92754      1.87717      6.46585        -0.003680     -0.012214      0.021175
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28841726 eV

  ML energy  without entropy=     -320.28841726  ML energy(sigma->0) =     -320.28841726

      MLFF:  cpu time      0.0116: real time      0.0120
     LOOP+:  cpu time      0.0116: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.45299701 E(eV): -.32028842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      315  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.17973   -14.28585   -13.97714     0.60637    -1.48165    -0.35075
  in kB     -30.22783   -28.44782   -27.83308     1.20749    -2.95046    -0.69845
  external pressure =      -28.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.84 kB
  Total+kin.   -30.228     -28.447     -27.833       1.208      -2.950      -0.698
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12545      0.22816      6.49164         0.029232      0.057770     -0.147963
      0.33958     -4.00095      4.79065        -0.080559      0.842238      0.078760
      1.06332     -2.70520      4.79487        -0.771150     -1.780162     -0.048514
      0.28258     -1.99617      5.13904         0.087292     -0.082722     -0.056094
      1.40477     -2.49477      3.76334        -0.071733     -0.175349      0.066579
      1.89199     -2.73259      5.52283        -0.153709     -0.168950     -0.032782
     -5.02529     -1.76241      9.71746         0.005463      0.024225      0.009675
     -4.20453     -3.37760      7.78808        -0.004167      0.007555     -0.008610
     -3.33906     -0.86222      7.87366        -0.011687      0.016833      0.008167
     -1.75634      0.13375      9.79164         0.014542      0.004270      0.000390
     -1.74338      1.34633      2.42622         0.007967      0.012161      0.003797
     -1.72089      1.12570      7.34887        -0.026686      0.036258      0.027595
     -1.04334      1.89643      4.89495        -0.000786     -0.013059     -0.002667
     -0.79060      3.52037      6.96792        -0.042399     -0.002734      0.004005
     -0.74018     -1.34055      7.78349        -0.010576     -0.021425     -0.020444
     -0.52568     -1.04408     11.90059         0.007057      0.004454      0.001638
     -4.37739      2.00929      9.65602         0.814100      0.597284      0.020624
      0.72692     -3.49347      7.68436         0.022486      0.004601     -0.073674
      0.84642      5.56993      6.65766         0.003849     -0.011949     -0.005499
      0.77319      1.10574      3.06238         0.010125      0.033165     -0.124890
      0.87952     -1.86761      9.83234        -0.009768     -0.003316     -0.003455
      0.87835      1.43029      6.70327        -0.007884      0.029728      0.111736
      1.47955     -4.91872      9.80363         0.006433      0.012797     -0.003820
      1.92718     -1.15157      7.52857        -0.012053     -0.042822     -0.074411
      1.96758     -0.44395      4.85798         0.080486      0.448769      0.080191
     -2.08943      1.05946     12.22104         0.017364      0.033949     -0.036885
     -5.85271     -1.32724      7.24052         0.003432      0.009427      0.001112
     -1.75227      5.95150      7.17422        -0.027700     -0.052178      0.101960
     -0.58582     -5.67364      8.26062         0.015852      0.072090     -0.224756
      3.69864      0.89884      6.62261         0.027689      0.017989      0.116048
      4.54394      3.39243      6.99068         0.012923      0.008877      0.002323
     -4.60369     -1.84088      8.14841        -0.005136     -0.008397      0.013075
     -1.87186     -0.25025      8.20103         0.007319      0.012227      0.001977
     -1.86733     -0.30666     11.36342        -0.003825      0.001148      0.003012
     -0.66552      5.03260      6.38770        -0.040557      0.034320      0.047784
     -0.60365      1.96062      6.47187         0.038267     -0.009040      0.000985
     -0.56391      1.96653      3.34142         0.057120     -0.028964     -0.012921
      0.73229     -1.93399      8.22389         0.022815      0.024382     -0.009050
      0.75683     -1.94245     11.43913         0.007067     -0.001473      0.004682
      0.88017     -4.99880      8.30468        -0.025572     -0.021492     -0.001596
      2.09093      0.23661      3.41171         0.010587      0.089615      0.160662
      4.92754      1.87717      6.46586        -0.003522     -0.012097      0.021251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29135960 eV

  ML energy  without entropy=     -320.29135960  ML energy(sigma->0) =     -320.29135960

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.45429160 E(eV): -.32029136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      316  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.16654   -14.25921   -13.97516     0.62559    -1.48169    -0.34968
  in kB     -30.20157   -28.39477   -27.82914     1.24576    -2.95053    -0.69632
  external pressure =      -28.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.81 kB
  Total+kin.   -30.201     -28.394     -27.829       1.246      -2.951      -0.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12546      0.22817      6.49161         0.029313      0.058213     -0.146676
      0.33955     -4.00054      4.79068        -0.083366      0.832155      0.078281
      1.06295     -2.70607      4.79484        -0.761500     -1.760784     -0.048340
      0.28275     -1.99633      5.13893         0.087054     -0.082445     -0.055946
      1.40463     -2.49511      3.76347        -0.071296     -0.175415      0.065806
      1.89169     -2.73291      5.52276        -0.152952     -0.169220     -0.032127
     -5.02529     -1.76240      9.71746         0.005419      0.024226      0.009759
     -4.20453     -3.37760      7.78808        -0.004183      0.007534     -0.008582
     -3.33907     -0.86221      7.87366        -0.011655      0.016731      0.008127
     -1.75633      0.13375      9.79164         0.014616      0.004129      0.000390
     -1.74337      1.34633      2.42622         0.007997      0.012140      0.003798
     -1.72090      1.12572      7.34888        -0.026564      0.036207      0.027504
     -1.04334      1.89643      4.89495        -0.000644     -0.013172     -0.002678
     -0.79061      3.52037      6.96792        -0.042434     -0.002662      0.003945
     -0.74018     -1.34056      7.78348        -0.010613     -0.021345     -0.020399
     -0.52568     -1.04407     11.90060         0.007022      0.004466      0.001631
     -4.37709      2.00951      9.65602         0.807430      0.589656      0.020573
      0.72693     -3.49347      7.68433         0.022589      0.004665     -0.073493
      0.84642      5.56993      6.65766         0.003818     -0.011992     -0.005444
      0.77320      1.10576      3.06234         0.010252      0.033043     -0.124813
      0.87952     -1.86761      9.83233        -0.009760     -0.003314     -0.003488
      0.87835      1.43030      6.70331        -0.007799      0.029648      0.111754
      1.47955     -4.91872      9.80363         0.006296      0.012737     -0.003817
      1.92717     -1.15158      7.52854        -0.012091     -0.042767     -0.074727
      1.96761     -0.44379      4.85801         0.079505      0.446083      0.080082
     -2.08943      1.05947     12.22103         0.017444      0.033941     -0.036777
     -5.85271     -1.32723      7.24052         0.003431      0.009411      0.001104
     -1.75228      5.95148      7.17426        -0.027689     -0.052261      0.102399
     -0.58582     -5.67361      8.26054         0.015573      0.071860     -0.224576
      3.69865      0.89885      6.62266         0.027591      0.017933      0.116075
      4.54395      3.39243      6.99068         0.012933      0.008851      0.002327
     -4.60369     -1.84088      8.14842        -0.005131     -0.008267      0.013160
     -1.87186     -0.25025      8.20103         0.007238      0.012424      0.002010
     -1.86733     -0.30666     11.36342        -0.003903      0.001364      0.002918
     -0.66553      5.03260      6.38771        -0.040683      0.034391      0.047920
     -0.60364      1.96062      6.47187         0.038033     -0.008896      0.001206
     -0.56389      1.96652      3.34142         0.057045     -0.028863     -0.012967
      0.73229     -1.93398      8.22389         0.022749      0.024269     -0.009220
      0.75683     -1.94245     11.43913         0.007058     -0.001426      0.004667
      0.88016     -4.99880      8.30468        -0.025389     -0.021199     -0.001970
      2.09093      0.23662      3.41174         0.010609      0.089928      0.159277
      4.92754      1.87717      6.46586        -0.003363     -0.011978      0.021327
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29427224 eV

  ML energy  without entropy=     -320.29427224  ML energy(sigma->0) =     -320.29427224

      MLFF:  cpu time      0.0099: real time      0.0167
     LOOP+:  cpu time      0.0099: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.45558771 E(eV): -.32029427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      317  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.15317   -14.23226   -13.97315     0.64503    -1.48172    -0.34859
  in kB     -30.17494   -28.34111   -27.82513     1.28446    -2.95058    -0.69416
  external pressure =      -28.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.78 kB
  Total+kin.   -30.175     -28.341     -27.825       1.285      -2.951      -0.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12547      0.22819      6.49158         0.029393      0.058657     -0.145371
      0.33951     -4.00013      4.79072        -0.086165      0.821977      0.077801
      1.06257     -2.70694      4.79482        -0.751756     -1.741214     -0.048164
      0.28292     -1.99650      5.13882         0.086806     -0.082148     -0.055793
      1.40449     -2.49546      3.76360        -0.070845     -0.175464      0.065017
      1.89138     -2.73325      5.52270        -0.152172     -0.169478     -0.031462
     -5.02529     -1.76239      9.71746         0.005375      0.024227      0.009843
     -4.20453     -3.37760      7.78807        -0.004200      0.007513     -0.008554
     -3.33907     -0.86221      7.87366        -0.011623      0.016630      0.008087
     -1.75633      0.13375      9.79164         0.014688      0.003987      0.000390
     -1.74337      1.34634      2.42622         0.008026      0.012118      0.003798
     -1.72091      1.12573      7.34889        -0.026441      0.036154      0.027411
     -1.04334      1.89642      4.89494        -0.000500     -0.013286     -0.002688
     -0.79063      3.52037      6.96793        -0.042468     -0.002589      0.003883
     -0.74019     -1.34057      7.78348        -0.010650     -0.021263     -0.020352
     -0.52568     -1.04407     11.90060         0.006987      0.004478      0.001624
     -4.37679      2.00973      9.65603         0.800637      0.581899      0.020518
      0.72694     -3.49346      7.68430         0.022692      0.004729     -0.073307
      0.84642      5.56992      6.65766         0.003787     -0.012034     -0.005388
      0.77320      1.10577      3.06229         0.010380      0.032920     -0.124733
      0.87951     -1.86761      9.83233        -0.009752     -0.003311     -0.003522
      0.87834      1.43031      6.70335        -0.007712      0.029567      0.111770
      1.47956     -4.91871      9.80363         0.006156      0.012675     -0.003814
      1.92717     -1.15160      7.52851        -0.012128     -0.042708     -0.075042
      1.96764     -0.44363      4.85803         0.078522      0.443377      0.079968
     -2.08942      1.05948     12.22101         0.017525      0.033931     -0.036666
     -5.85271     -1.32723      7.24052         0.003430      0.009395      0.001095
     -1.75229      5.95146      7.17429        -0.027676     -0.052343      0.102838
     -0.58581     -5.67359      8.26046         0.015292      0.071627     -0.224390
      3.69866      0.89885      6.62270         0.027490      0.017876      0.116099
      4.54395      3.39244      6.99068         0.012942      0.008825      0.002330
     -4.60370     -1.84088      8.14842        -0.005126     -0.008137      0.013245
     -1.87186     -0.25025      8.20103         0.007156      0.012621      0.002041
     -1.86733     -0.30666     11.36342        -0.003980      0.001580      0.002823
     -0.66554      5.03261      6.38772        -0.040809      0.034462      0.048057
     -0.60363      1.96062      6.47187         0.037797     -0.008751      0.001429
     -0.56388      1.96652      3.34142         0.056967     -0.028760     -0.013012
      0.73230     -1.93398      8.22389         0.022682      0.024155     -0.009392
      0.75683     -1.94245     11.43913         0.007049     -0.001377      0.004651
      0.88016     -4.99881      8.30468        -0.025203     -0.020901     -0.002347
      2.09093      0.23664      3.41177         0.010631      0.090239      0.157874
      4.92754      1.87716      6.46587        -0.003202     -0.011857      0.021403
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29715487 eV

  ML energy  without entropy=     -320.29715487  ML energy(sigma->0) =     -320.29715487

      MLFF:  cpu time      0.0119: real time      0.0120
     LOOP+:  cpu time      0.0119: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.45688539 E(eV): -.32029715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      318  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.13962   -14.20501   -13.97109     0.66468    -1.48173    -0.34750
  in kB     -30.14796   -28.28685   -27.82104     1.32360    -2.95062    -0.69199
  external pressure =      -28.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.75 kB
  Total+kin.   -30.148     -28.286     -27.821       1.324      -2.951      -0.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12547      0.22820      6.49155         0.029472      0.059101     -0.144048
      0.33946     -3.99972      4.79076        -0.088958      0.811707      0.077319
      1.06220     -2.70781      4.79480        -0.741921     -1.721454     -0.047986
      0.28309     -1.99666      5.13871         0.086550     -0.081831     -0.055633
      1.40435     -2.49581      3.76373        -0.070377     -0.175496      0.064211
      1.89108     -2.73358      5.52264        -0.151367     -0.169724     -0.030785
     -5.02529     -1.76238      9.71747         0.005329      0.024229      0.009928
     -4.20453     -3.37759      7.78807        -0.004217      0.007491     -0.008525
     -3.33907     -0.86220      7.87366        -0.011590      0.016530      0.008048
     -1.75632      0.13376      9.79164         0.014760      0.003845      0.000390
     -1.74337      1.34634      2.42623         0.008056      0.012096      0.003799
     -1.72092      1.12574      7.34890        -0.026317      0.036100      0.027317
     -1.04334      1.89642      4.89494        -0.000354     -0.013400     -0.002698
     -0.79064      3.52037      6.96793        -0.042501     -0.002516      0.003820
     -0.74019     -1.34057      7.78347        -0.010688     -0.021179     -0.020303
     -0.52567     -1.04407     11.90060         0.006950      0.004491      0.001617
     -4.37650      2.00994      9.65604         0.793723      0.574012      0.020460
      0.72694     -3.49346      7.68427         0.022795      0.004793     -0.073116
      0.84642      5.56992      6.65766         0.003755     -0.012075     -0.005331
      0.77320      1.10578      3.06224         0.010508      0.032795     -0.124648
      0.87951     -1.86761      9.83233        -0.009744     -0.003308     -0.003556
      0.87834      1.43032      6.70339        -0.007624      0.029486      0.111782
      1.47956     -4.91871      9.80362         0.006014      0.012611     -0.003812
      1.92716     -1.15162      7.52848        -0.012165     -0.042647     -0.075357
      1.96767     -0.44346      4.85806         0.077535      0.440652      0.079848
     -2.08941      1.05949     12.22100         0.017605      0.033919     -0.036555
     -5.85271     -1.32723      7.24052         0.003429      0.009379      0.001087
     -1.75230      5.95145      7.17433        -0.027661     -0.052423      0.103277
     -0.58581     -5.67356      8.26037         0.015010      0.071391     -0.224199
      3.69867      0.89886      6.62274         0.027387      0.017819      0.116120
      4.54396      3.39244      6.99068         0.012951      0.008799      0.002333
     -4.60370     -1.84089      8.14842        -0.005121     -0.008005      0.013330
     -1.87186     -0.25025      8.20103         0.007075      0.012818      0.002071
     -1.86733     -0.30666     11.36342        -0.004057      0.001796      0.002729
     -0.66554      5.03262      6.38773        -0.040935      0.034531      0.048194
     -0.60362      1.96062      6.47187         0.037557     -0.008603      0.001654
     -0.56387      1.96651      3.34142         0.056886     -0.028655     -0.013058
      0.73230     -1.93397      8.22388         0.022613      0.024040     -0.009567
      0.75683     -1.94245     11.43913         0.007039     -0.001328      0.004635
      0.88015     -4.99881      8.30468        -0.025013     -0.020599     -0.002728
      2.09093      0.23666      3.41181         0.010650      0.090547      0.156454
      4.92754      1.87716      6.46587        -0.003039     -0.011734      0.021479
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30000721 eV

  ML energy  without entropy=     -320.30000721  ML energy(sigma->0) =     -320.30000721

      MLFF:  cpu time      0.0103: real time      0.0134
     LOOP+:  cpu time      0.0103: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.45818467 E(eV): -.32030001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      319  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.12589   -14.17747   -13.96900     0.68455    -1.48174    -0.34640
  in kB     -30.12062   -28.23200   -27.81687     1.36317    -2.95063    -0.68980
  external pressure =      -28.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.72 kB
  Total+kin.   -30.121     -28.232     -27.817       1.363      -2.951      -0.690
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12548      0.22821      6.49152         0.029548      0.059544     -0.142706
      0.33942     -3.99931      4.79080        -0.091741      0.801347      0.076837
      1.06182     -2.70868      4.79477        -0.731997     -1.701507     -0.047807
      0.28327     -1.99682      5.13859         0.086285     -0.081492     -0.055467
      1.40421     -2.49616      3.76386        -0.069895     -0.175509      0.063388
      1.89078     -2.73392      5.52257        -0.150538     -0.169958     -0.030097
     -5.02529     -1.76237      9.71747         0.005283      0.024231      0.010014
     -4.20453     -3.37759      7.78807        -0.004234      0.007469     -0.008494
     -3.33908     -0.86220      7.87367        -0.011557      0.016430      0.008009
     -1.75632      0.13376      9.79164         0.014830      0.003701      0.000391
     -1.74336      1.34635      2.42623         0.008086      0.012074      0.003799
     -1.72093      1.12576      7.34891        -0.026192      0.036044      0.027222
     -1.04334      1.89641      4.89494        -0.000205     -0.013515     -0.002708
     -0.79066      3.52037      6.96793        -0.042533     -0.002442      0.003755
     -0.74019     -1.34058      7.78346        -0.010726     -0.021094     -0.020253
     -0.52567     -1.04407     11.90060         0.006913      0.004504      0.001609
     -4.37620      2.01016      9.65605         0.786687      0.565995      0.020399
      0.72695     -3.49346      7.68425         0.022897      0.004856     -0.072920
      0.84643      5.56991      6.65766         0.003723     -0.012115     -0.005275
      0.77321      1.10579      3.06220         0.010637      0.032669     -0.124560
      0.87951     -1.86761      9.83233        -0.009735     -0.003304     -0.003591
      0.87834      1.43033      6.70343        -0.007535      0.029403      0.111792
      1.47956     -4.91870      9.80362         0.005868      0.012546     -0.003810
      1.92716     -1.15163      7.52846        -0.012201     -0.042583     -0.075670
      1.96770     -0.44329      4.85809         0.076546      0.437908      0.079723
     -2.08941      1.05951     12.22099         0.017684      0.033906     -0.036441
     -5.85271     -1.32722      7.24052         0.003428      0.009362      0.001079
     -1.75231      5.95143      7.17437        -0.027644     -0.052502      0.103714
     -0.58580     -5.67353      8.26029         0.014725      0.071152     -0.224000
      3.69868      0.89887      6.62279         0.027282      0.017761      0.116138
      4.54396      3.39244      6.99068         0.012959      0.008772      0.002336
     -4.60370     -1.84089      8.14843        -0.005115     -0.007871      0.013416
     -1.87185     -0.25024      8.20103         0.006994      0.013014      0.002101
     -1.86733     -0.30666     11.36342        -0.004133      0.002011      0.002635
     -0.66555      5.03263      6.38774        -0.041061      0.034599      0.048332
     -0.60362      1.96062      6.47187         0.037314     -0.008455      0.001881
     -0.56386      1.96650      3.34141         0.056802     -0.028547     -0.013104
      0.73231     -1.93397      8.22388         0.022543      0.023922     -0.009744
      0.75683     -1.94245     11.43913         0.007029     -0.001278      0.004618
      0.88015     -4.99881      8.30468        -0.024819     -0.020291     -0.003112
      2.09093      0.23668      3.41184         0.010669      0.090852      0.155016
      4.92754      1.87716      6.46588        -0.002874     -0.011609      0.021556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30282895 eV

  ML energy  without entropy=     -320.30282895  ML energy(sigma->0) =     -320.30282895

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.45948560 E(eV): -.32030283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      320  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.11198   -14.14963   -13.96687     0.70464    -1.48173    -0.34530
  in kB     -30.09291   -28.17656   -27.81262     1.40318    -2.95062    -0.68760
  external pressure =      -28.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.69 kB
  Total+kin.   -30.093     -28.176     -27.813       1.403      -2.951      -0.688
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12549      0.22823      6.49148         0.029623      0.059988     -0.141346
      0.33937     -3.99891      4.79084        -0.094516      0.790898      0.076353
      1.06145     -2.70954      4.79475        -0.721983     -1.681377     -0.047627
      0.28344     -1.99699      5.13848         0.086011     -0.081131     -0.055295
      1.40406     -2.49651      3.76399        -0.069396     -0.175505      0.062548
      1.89047     -2.73427      5.52251        -0.149685     -0.170179     -0.029397
     -5.02528     -1.76236      9.71747         0.005237      0.024233      0.010101
     -4.20453     -3.37759      7.78806        -0.004251      0.007447     -0.008463
     -3.33908     -0.86219      7.87367        -0.011523      0.016330      0.007970
     -1.75631      0.13376      9.79164         0.014899      0.003558      0.000391
     -1.74336      1.34635      2.42623         0.008116      0.012051      0.003799
     -1.72094      1.12577      7.34892        -0.026065      0.035986      0.027125
     -1.04334      1.89641      4.89494        -0.000054     -0.013630     -0.002718
     -0.79068      3.52036      6.96793        -0.042564     -0.002367      0.003689
     -0.74020     -1.34059      7.78345        -0.010764     -0.021006     -0.020200
     -0.52567     -1.04407     11.90060         0.006876      0.004516      0.001602
     -4.37590      2.01038      9.65605         0.779528      0.557849      0.020334
      0.72696     -3.49346      7.68422         0.022999      0.004920     -0.072719
      0.84643      5.56991      6.65765         0.003690     -0.012154     -0.005218
      0.77321      1.10581      3.06215         0.010767      0.032541     -0.124467
      0.87950     -1.86762      9.83233        -0.009725     -0.003300     -0.003626
      0.87834      1.43034      6.70348        -0.007445      0.029320      0.111798
      1.47956     -4.91870      9.80362         0.005720      0.012479     -0.003809
      1.92715     -1.15165      7.52843        -0.012238     -0.042515     -0.075982
      1.96773     -0.44313      4.85812         0.075555      0.435144      0.079593
     -2.08940      1.05952     12.22097         0.017764      0.033891     -0.036326
     -5.85271     -1.32722      7.24052         0.003427      0.009345      0.001071
     -1.75232      5.95141      7.17441        -0.027626     -0.052580      0.104151
     -0.58579     -5.67351      8.26020         0.014437      0.070910     -0.223796
      3.69869      0.89887      6.62283         0.027176      0.017702      0.116152
      4.54397      3.39245      6.99069         0.012967      0.008745      0.002339
     -4.60370     -1.84089      8.14843        -0.005108     -0.007736      0.013503
     -1.87185     -0.25024      8.20103         0.006913      0.013209      0.002130
     -1.86733     -0.30666     11.36342        -0.004209      0.002226      0.002541
     -0.66556      5.03263      6.38775        -0.041186      0.034666      0.048470
     -0.60361      1.96061      6.47187         0.037068     -0.008304      0.002109
     -0.56385      1.96650      3.34141         0.056716     -0.028437     -0.013150
      0.73231     -1.93396      8.22388         0.022471      0.023803     -0.009923
      0.75683     -1.94245     11.43913         0.007019     -0.001226      0.004600
      0.88014     -4.99882      8.30468        -0.024622     -0.019979     -0.003500
      2.09094      0.23670      3.41187         0.010686      0.091155      0.153560
      4.92753      1.87716      6.46588        -0.002707     -0.011481      0.021632
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30561982 eV

  ML energy  without entropy=     -320.30561982  ML energy(sigma->0) =     -320.30561982

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.46078822 E(eV): -.32030562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      321  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.09787   -14.12149   -13.96469     0.72494    -1.48172    -0.34418
  in kB     -30.06482   -28.12052   -27.80829     1.44360    -2.95059    -0.68538
  external pressure =      -28.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.66 kB
  Total+kin.   -30.065     -28.120     -27.808       1.444      -2.951      -0.685
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12549      0.22824      6.49145         0.029696      0.060431     -0.139966
      0.33933     -3.99850      4.79088        -0.097276      0.780361      0.075868
      1.06108     -2.71040      4.79472        -0.711883     -1.661065     -0.047446
      0.28362     -1.99716      5.13837         0.085728     -0.080748     -0.055117
      1.40392     -2.49687      3.76412        -0.068882     -0.175483      0.061692
      1.89016     -2.73462      5.52245        -0.148807     -0.170388     -0.028686
     -5.02528     -1.76235      9.71748         0.005189      0.024236      0.010189
     -4.20454     -3.37759      7.78806        -0.004268      0.007425     -0.008431
     -3.33909     -0.86218      7.87367        -0.011489      0.016231      0.007932
     -1.75631      0.13376      9.79164         0.014967      0.003413      0.000391
     -1.74336      1.34635      2.42623         0.008146      0.012027      0.003798
     -1.72095      1.12579      7.34893        -0.025937      0.035927      0.027028
     -1.04334      1.89640      4.89494         0.000100     -0.013746     -0.002727
     -0.79069      3.52036      6.96793        -0.042594     -0.002292      0.003622
     -0.74020     -1.34060      7.78345        -0.010802     -0.020917     -0.020146
     -0.52567     -1.04407     11.90060         0.006837      0.004529      0.001594
     -4.37560      2.01059      9.65606         0.772248      0.549572      0.020266
      0.72697     -3.49346      7.68419         0.023101      0.004982     -0.072512
      0.84643      5.56990      6.65765         0.003657     -0.012192     -0.005160
      0.77322      1.10582      3.06210         0.010897      0.032412     -0.124371
      0.87950     -1.86762      9.83233        -0.009714     -0.003296     -0.003662
      0.87833      1.43036      6.70352        -0.007354      0.029235      0.111802
      1.47956     -4.91869      9.80362         0.005568      0.012410     -0.003808
      1.92715     -1.15166      7.52840        -0.012274     -0.042445     -0.076294
      1.96776     -0.44296      4.85816         0.074561      0.432361      0.079456
     -2.08939      1.05953     12.22096         0.017843      0.033874     -0.036209
     -5.85271     -1.32721      7.24052         0.003426      0.009328      0.001063
     -1.75233      5.95139      7.17445        -0.027605     -0.052657      0.104587
     -0.58579     -5.67348      8.26012         0.014148      0.070665     -0.223584
      3.69870      0.89888      6.62287         0.027067      0.017642      0.116163
      4.54397      3.39245      6.99069         0.012975      0.008717      0.002341
     -4.60370     -1.84089      8.14843        -0.005102     -0.007600      0.013589
     -1.87185     -0.25024      8.20103         0.006832      0.013403      0.002157
     -1.86734     -0.30666     11.36342        -0.004283      0.002440      0.002448
     -0.66557      5.03264      6.38776        -0.041312      0.034732      0.048610
     -0.60360      1.96061      6.47187         0.036818     -0.008153      0.002340
     -0.56383      1.96649      3.34141         0.056628     -0.028324     -0.013196
      0.73232     -1.93396      8.22388         0.022397      0.023683     -0.010104
      0.75683     -1.94245     11.43913         0.007006     -0.001173      0.004582
      0.88014     -4.99882      8.30468        -0.024420     -0.019661     -0.003892
      2.09094      0.23672      3.41191         0.010702      0.091455      0.152087
      4.92753      1.87715      6.46589        -0.002538     -0.011352      0.021708
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30837953 eV

  ML energy  without entropy=     -320.30837953  ML energy(sigma->0) =     -320.30837953

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.46209260 E(eV): -.32030838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      322  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.08360   -14.09306   -13.96248     0.74546    -1.48170    -0.34306
  in kB     -30.03641   -28.06391   -27.80389     1.48445    -2.95054    -0.68314
  external pressure =      -28.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.63 kB
  Total+kin.   -30.036     -28.064     -27.804       1.485      -2.951      -0.683
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12550      0.22825      6.49142         0.029767      0.060874     -0.138567
      0.33928     -3.99809      4.79092        -0.100027      0.769740      0.075382
      1.06071     -2.71127      4.79470        -0.701697     -1.640575     -0.047263
      0.28379     -1.99732      5.13825         0.085436     -0.080344     -0.054932
      1.40378     -2.49724      3.76424        -0.068351     -0.175441      0.060818
      1.88986     -2.73497      5.52239        -0.147904     -0.170583     -0.027965
     -5.02528     -1.76234      9.71748         0.005142      0.024239      0.010277
     -4.20454     -3.37758      7.78806        -0.004285      0.007402     -0.008398
     -3.33909     -0.86218      7.87368        -0.011454      0.016133      0.007895
     -1.75630      0.13376      9.79164         0.015034      0.003268      0.000391
     -1.74336      1.34636      2.42623         0.008177      0.012002      0.003797
     -1.72096      1.12580      7.34894        -0.025808      0.035865      0.026929
     -1.04334      1.89640      4.89494         0.000256     -0.013862     -0.002737
     -0.79071      3.52036      6.96793        -0.042623     -0.002217      0.003553
     -0.74021     -1.34061      7.78344        -0.010841     -0.020826     -0.020090
     -0.52566     -1.04406     11.90060         0.006798      0.004542      0.001586
     -4.37529      2.01081      9.65607         0.764844      0.541165      0.020194
      0.72698     -3.49346      7.68416         0.023203      0.005045     -0.072300
      0.84643      5.56990      6.65765         0.003623     -0.012228     -0.005103
      0.77322      1.10583      3.06205         0.011028      0.032282     -0.124270
      0.87949     -1.86762      9.83233        -0.009703     -0.003292     -0.003699
      0.87833      1.43037      6.70356        -0.007261      0.029150      0.111802
      1.47957     -4.91869      9.80362         0.005414      0.012340     -0.003808
      1.92715     -1.15168      7.52837        -0.012310     -0.042371     -0.076604
      1.96779     -0.44279      4.85819         0.073565      0.429558      0.079314
     -2.08939      1.05955     12.22094         0.017922      0.033856     -0.036090
     -5.85270     -1.32721      7.24052         0.003425      0.009311      0.001056
     -1.75234      5.95137      7.17449        -0.027582     -0.052733      0.105022
     -0.58578     -5.67345      8.26003         0.013856      0.070417     -0.223367
      3.69871      0.89889      6.62292         0.026957      0.017581      0.116170
      4.54398      3.39245      6.99069         0.012983      0.008689      0.002344
     -4.60370     -1.84089      8.14843        -0.005095     -0.007463      0.013677
     -1.87185     -0.25024      8.20103         0.006751      0.013597      0.002183
     -1.86734     -0.30665     11.36342        -0.004357      0.002654      0.002354
     -0.66558      5.03265      6.38777        -0.041437      0.034797      0.048749
     -0.60359      1.96061      6.47187         0.036566     -0.007999      0.002573
     -0.56382      1.96648      3.34141         0.056536     -0.028209     -0.013242
      0.73232     -1.93395      8.22388         0.022321      0.023561     -0.010288
      0.75684     -1.94245     11.43913         0.006995     -0.001120      0.004563
      0.88013     -4.99883      8.30468        -0.024215     -0.019338     -0.004287
      2.09094      0.23674      3.41194         0.010717      0.091753      0.150595
      4.92753      1.87715      6.46589        -0.002367     -0.011221      0.021785
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.31110779 eV

  ML energy  without entropy=     -320.31110779  ML energy(sigma->0) =     -320.31110779

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.46339876 E(eV): -.32031111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      323  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.06915   -14.06435   -13.96023     0.76618    -1.48166    -0.34192
  in kB     -30.00764   -28.00673   -27.79940     1.52572    -2.95048    -0.68088
  external pressure =      -28.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.60 kB
  Total+kin.   -30.008     -28.006     -27.799       1.526      -2.950      -0.681
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12551      0.22827      6.49139         0.029836      0.061316     -0.137149
      0.33922     -3.99769      4.79096        -0.102764      0.759035      0.074895
      1.06034     -2.71213      4.79467        -0.691429     -1.619910     -0.047079
      0.28397     -1.99749      5.13814         0.085136     -0.079916     -0.054742
      1.40364     -2.49760      3.76437        -0.067803     -0.175381      0.059928
      1.88955     -2.73533      5.52233        -0.146976     -0.170764     -0.027232
     -5.02528     -1.76233      9.71749         0.005093      0.024242      0.010366
     -4.20454     -3.37758      7.78805        -0.004302      0.007379     -0.008363
     -3.33910     -0.86217      7.87368        -0.011419      0.016036      0.007858
     -1.75630      0.13376      9.79165         0.015100      0.003122      0.000390
     -1.74335      1.34636      2.42623         0.008208      0.011977      0.003796
     -1.72097      1.12581      7.34895        -0.025678      0.035802      0.026829
     -1.04334      1.89639      4.89494         0.000414     -0.013978     -0.002746
     -0.79072      3.52036      6.96793        -0.042651     -0.002141      0.003483
     -0.74021     -1.34061      7.78343        -0.010879     -0.020733     -0.020032
     -0.52566     -1.04406     11.90060         0.006758      0.004556      0.001577
     -4.37499      2.01102      9.65608         0.757318      0.532628      0.020120
      0.72699     -3.49345      7.68413         0.023304      0.005107     -0.072082
      0.84643      5.56990      6.65765         0.003589     -0.012264     -0.005045
      0.77322      1.10584      3.06200         0.011160      0.032150     -0.124165
      0.87949     -1.86762      9.83232        -0.009690     -0.003287     -0.003736
      0.87833      1.43038      6.70361        -0.007167      0.029064      0.111800
      1.47957     -4.91868      9.80362         0.005256      0.012268     -0.003808
      1.92714     -1.15170      7.52834        -0.012345     -0.042294     -0.076913
      1.96782     -0.44262      4.85822         0.072567      0.426736      0.079166
     -2.08938      1.05956     12.22093         0.018000      0.033836     -0.035969
     -5.85270     -1.32721      7.24052         0.003424      0.009293      0.001048
     -1.75235      5.95134      7.17453        -0.027558     -0.052807      0.105456
     -0.58578     -5.67342      8.25994         0.013563      0.070167     -0.223142
      3.69872      0.89889      6.62297         0.026844      0.017520      0.116173
      4.54398      3.39246      6.99069         0.012991      0.008661      0.002347
     -4.60370     -1.84089      8.14844        -0.005087     -0.007324      0.013764
     -1.87185     -0.25023      8.20103         0.006670      0.013790      0.002209
     -1.86734     -0.30665     11.36342        -0.004430      0.002867      0.002262
     -0.66559      5.03266      6.38779        -0.041561      0.034861      0.048889
     -0.60358      1.96061      6.47187         0.036309     -0.007845      0.002808
     -0.56381      1.96648      3.34140         0.056442     -0.028091     -0.013289
      0.73233     -1.93395      8.22387         0.022244      0.023437     -0.010474
      0.75684     -1.94245     11.43913         0.006983     -0.001065      0.004543
      0.88012     -4.99883      8.30468        -0.024005     -0.019010     -0.004685
      2.09094      0.23676      3.41198         0.010730      0.092047      0.149085
      4.92753      1.87715      6.46590        -0.002195     -0.011087      0.021861
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.31380434 eV

  ML energy  without entropy=     -320.31380434  ML energy(sigma->0) =     -320.31380434

      MLFF:  cpu time      0.0099: real time      0.0189
     LOOP+:  cpu time      0.0099: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.46470677 E(eV): -.32031380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      324  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.05453   -14.03534   -13.95794     0.78712    -1.48162    -0.34078
  in kB     -29.97852   -27.94898   -27.79484     1.56741    -2.95039    -0.67860
  external pressure =      -28.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.57 kB
  Total+kin.   -29.978     -27.949     -27.795       1.568      -2.950      -0.679
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12551      0.22828      6.49135         0.029904      0.061758     -0.135711
      0.33917     -3.99729      4.79100        -0.105486      0.748250      0.074407
      1.05997     -2.71299      4.79465        -0.681078     -1.599073     -0.046894
      0.28415     -1.99766      5.13802         0.084826     -0.079465     -0.054545
      1.40349     -2.49797      3.76450        -0.067239     -0.175300      0.059021
      1.88923     -2.73569      5.52227        -0.146021     -0.170932     -0.026488
     -5.02528     -1.76232      9.71749         0.005044      0.024246      0.010456
     -4.20454     -3.37758      7.78805        -0.004320      0.007355     -0.008328
     -3.33910     -0.86216      7.87368        -0.011383      0.015939      0.007821
     -1.75629      0.13376      9.79165         0.015164      0.002976      0.000390
     -1.74335      1.34637      2.42624         0.008239      0.011952      0.003795
     -1.72098      1.12583      7.34896        -0.025547      0.035737      0.026728
     -1.04334      1.89638      4.89494         0.000576     -0.014095     -0.002755
     -0.79074      3.52036      6.96794        -0.042678     -0.002064      0.003411
     -0.74022     -1.34062      7.78342        -0.010919     -0.020638     -0.019972
     -0.52566     -1.04406     11.90060         0.006717      0.004569      0.001569
     -4.37469      2.01123      9.65609         0.749669      0.523961      0.020042
      0.72700     -3.49345      7.68411         0.023405      0.005169     -0.071859
      0.84643      5.56989      6.65765         0.003555     -0.012298     -0.004987
      0.77323      1.10586      3.06195         0.011292      0.032017     -0.124056
      0.87949     -1.86762      9.83232        -0.009677     -0.003283     -0.003774
      0.87832      1.43039      6.70365        -0.007072      0.028977      0.111794
      1.47957     -4.91868      9.80362         0.005095      0.012194     -0.003809
      1.92714     -1.15171      7.52831        -0.012381     -0.042214     -0.077220
      1.96784     -0.44245      4.85825         0.071566      0.423894      0.079011
     -2.08937      1.05957     12.22092         0.018078      0.033814     -0.035846
     -5.85270     -1.32720      7.24053         0.003422      0.009275      0.001040
     -1.75236      5.95132      7.17457        -0.027531     -0.052880      0.105889
     -0.58577     -5.67340      8.25986         0.013267      0.069913     -0.222911
      3.69873      0.89890      6.62301         0.026729      0.017458      0.116173
      4.54399      3.39246      6.99069         0.012998      0.008632      0.002349
     -4.60370     -1.84090      8.14844        -0.005079     -0.007184      0.013852
     -1.87185     -0.25023      8.20103         0.006589      0.013982      0.002233
     -1.86734     -0.30665     11.36342        -0.004502      0.003080      0.002169
     -0.66560      5.03266      6.38780        -0.041686      0.034923      0.049030
     -0.60358      1.96061      6.47187         0.036050     -0.007688      0.003046
     -0.56379      1.96647      3.34140         0.056345     -0.027970     -0.013336
      0.73233     -1.93394      8.22387         0.022165      0.023312     -0.010663
      0.75684     -1.94245     11.43913         0.006972     -0.001010      0.004522
      0.88012     -4.99884      8.30468        -0.023791     -0.018677     -0.005088
      2.09095      0.23678      3.41201         0.010742      0.092338      0.147556
      4.92753      1.87715      6.46590        -0.002020     -0.010952      0.021938
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.31646890 eV

  ML energy  without entropy=     -320.31646890  ML energy(sigma->0) =     -320.31646890

      MLFF:  cpu time      0.0098: real time      0.0192
     LOOP+:  cpu time      0.0098: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.46601668 E(eV): -.32031647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      325  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.03973   -14.00606   -13.95561     0.80826    -1.48156    -0.33963
  in kB     -29.94905   -27.89067   -27.79020     1.60952    -2.95028    -0.67631
  external pressure =      -28.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.54 kB
  Total+kin.   -29.949     -27.890     -27.790       1.610      -2.950      -0.676
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12552      0.22830      6.49132         0.029969      0.062200     -0.134252
      0.33911     -3.99688      4.79104        -0.108193      0.737385      0.073918
      1.05961     -2.71385      4.79462        -0.670648     -1.578069     -0.046707
      0.28434     -1.99783      5.13791         0.084507     -0.078991     -0.054342
      1.40335     -2.49835      3.76463        -0.066657     -0.175200      0.058097
      1.88892     -2.73605      5.52222        -0.145042     -0.171084     -0.025733
     -5.02527     -1.76231      9.71749         0.004994      0.024251      0.010547
     -4.20454     -3.37757      7.78805        -0.004337      0.007332     -0.008291
     -3.33911     -0.86216      7.87369        -0.011346      0.015843      0.007785
     -1.75628      0.13377      9.79165         0.015227      0.002829      0.000390
     -1.74335      1.34637      2.42624         0.008271      0.011925      0.003793
     -1.72099      1.12584      7.34897        -0.025414      0.035671      0.026625
     -1.04334      1.89638      4.89494         0.000740     -0.014212     -0.002764
     -0.79076      3.52036      6.96794        -0.042704     -0.001988      0.003337
     -0.74022     -1.34063      7.78341        -0.010958     -0.020541     -0.019910
     -0.52565     -1.04406     11.90060         0.006676      0.004582      0.001560
     -4.37439      2.01145      9.65609         0.741898      0.515165      0.019960
      0.72701     -3.49345      7.68408         0.023506      0.005231     -0.071631
      0.84643      5.56989      6.65764         0.003519     -0.012331     -0.004928
      0.77323      1.10587      3.06191         0.011425      0.031882     -0.123943
      0.87948     -1.86762      9.83232        -0.009664     -0.003277     -0.003812
      0.87832      1.43040      6.70370        -0.006976      0.028890      0.111786
      1.47957     -4.91867      9.80361         0.004931      0.012118     -0.003810
      1.92713     -1.15173      7.52828        -0.012416     -0.042130     -0.077526
      1.96787     -0.44228      4.85828         0.070564      0.421033      0.078851
     -2.08937      1.05959     12.22090         0.018156      0.033791     -0.035722
     -5.85270     -1.32720      7.24053         0.003421      0.009257      0.001033
     -1.75237      5.95130      7.17462        -0.027502     -0.052951      0.106321
     -0.58577     -5.67337      8.25977         0.012969      0.069657     -0.222673
      3.69874      0.89891      6.62306         0.026613      0.017395      0.116168
      4.54399      3.39246      6.99069         0.013005      0.008603      0.002351
     -4.60370     -1.84090      8.14844        -0.005071     -0.007043      0.013941
     -1.87184     -0.25023      8.20103         0.006508      0.014172      0.002256
     -1.86734     -0.30665     11.36342        -0.004573      0.003292      0.002077
     -0.66561      5.03267      6.38781        -0.041809      0.034984      0.049172
     -0.60357      1.96060      6.47187         0.035787     -0.007530      0.003285
     -0.56378      1.96647      3.34140         0.056246     -0.027846     -0.013382
      0.73234     -1.93394      8.22387         0.022084      0.023185     -0.010854
      0.75684     -1.94245     11.43914         0.006960     -0.000953      0.004501
      0.88011     -4.99884      8.30467        -0.023574     -0.018339     -0.005493
      2.09095      0.23680      3.41204         0.010752      0.092627      0.146009
      4.92753      1.87714      6.46591        -0.001844     -0.010814      0.022015
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.31910121 eV

  ML energy  without entropy=     -320.31910121  ML energy(sigma->0) =     -320.31910121

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.46732853 E(eV): -.32031910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      326  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.02476   -13.97650   -13.95324     0.82961    -1.48150    -0.33847
  in kB     -29.91924   -27.83181   -27.78549     1.65202    -2.95015    -0.67400
  external pressure =      -28.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.51 kB
  Total+kin.   -29.919     -27.831     -27.785       1.652      -2.950      -0.674
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12553      0.22831      6.49129         0.030032      0.062642     -0.132773
      0.33906     -3.99648      4.79108        -0.110881      0.726444      0.073427
      1.05924     -2.71471      4.79460        -0.660140     -1.556900     -0.046518
      0.28452     -1.99800      5.13779         0.084179     -0.078492     -0.054133
      1.40320     -2.49873      3.76475        -0.066058     -0.175079      0.057156
      1.88861     -2.73642      5.52216        -0.144036     -0.171222     -0.024967
     -5.02527     -1.76231      9.71750         0.004943      0.024255      0.010638
     -4.20454     -3.37757      7.78804        -0.004355      0.007308     -0.008254
     -3.33911     -0.86215      7.87369        -0.011309      0.015747      0.007750
     -1.75628      0.13377      9.79165         0.015289      0.002682      0.000389
     -1.74334      1.34638      2.42624         0.008303      0.011898      0.003791
     -1.72100      1.12586      7.34898        -0.025281      0.035602      0.026522
     -1.04334      1.89637      4.89493         0.000906     -0.014330     -0.002773
     -0.79078      3.52036      6.96794        -0.042729     -0.001910      0.003263
     -0.74022     -1.34064      7.78341        -0.010997     -0.020442     -0.019846
     -0.52565     -1.04406     11.90060         0.006633      0.004596      0.001551
     -4.37409      2.01166      9.65610         0.734004      0.506241      0.019876
      0.72702     -3.49345      7.68405         0.023606      0.005292     -0.071397
      0.84644      5.56988      6.65764         0.003484     -0.012362     -0.004869
      0.77324      1.10588      3.06185         0.011559      0.031746     -0.123825
      0.87948     -1.86762      9.83232        -0.009649     -0.003272     -0.003851
      0.87832      1.43041      6.70374        -0.006879      0.028801      0.111774
      1.47957     -4.91867      9.80361         0.004764      0.012041     -0.003812
      1.92713     -1.15175      7.52825        -0.012451     -0.042043     -0.077831
      1.96790     -0.44211      4.85831         0.069559      0.418152      0.078683
     -2.08936      1.05960     12.22089         0.018233      0.033766     -0.035596
     -5.85270     -1.32720      7.24053         0.003419      0.009239      0.001025
     -1.75239      5.95128      7.17466        -0.027471     -0.053022      0.106751
     -0.58576     -5.67334      8.25968         0.012670      0.069397     -0.222428
      3.69875      0.89891      6.62311         0.026494      0.017331      0.116160
      4.54400      3.39247      6.99069         0.013011      0.008573      0.002354
     -4.60371     -1.84090      8.14845        -0.005062     -0.006900      0.014030
     -1.87184     -0.25022      8.20103         0.006428      0.014362      0.002277
     -1.86734     -0.30665     11.36342        -0.004644      0.003503      0.001985
     -0.66562      5.03268      6.38782        -0.041933      0.035044      0.049313
     -0.60356      1.96060      6.47187         0.035521     -0.007371      0.003526
     -0.56377      1.96646      3.34139         0.056143     -0.027720     -0.013429
      0.73234     -1.93393      8.22387         0.022002      0.023057     -0.011047
      0.75684     -1.94245     11.43914         0.006948     -0.000896      0.004479
      0.88011     -4.99884      8.30467        -0.023352     -0.017995     -0.005903
      2.09095      0.23682      3.41208         0.010761      0.092912      0.144442
      4.92753      1.87714      6.46591        -0.001665     -0.010674      0.022092
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.32170101 eV

  ML energy  without entropy=     -320.32170101  ML energy(sigma->0) =     -320.32170101

      MLFF:  cpu time      0.0113: real time      0.0118
     LOOP+:  cpu time      0.0113: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.46864239 E(eV): -.32032170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      327  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -15.00961   -13.94667   -13.95083     0.85116    -1.48142    -0.33730
  in kB     -29.88908   -27.77240   -27.78069     1.69493    -2.94999    -0.67167
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -29.889     -27.772     -27.781       1.695      -2.950      -0.672
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12553      0.22833      6.49126         0.030093      0.063083     -0.131274
      0.33900     -3.99608      4.79112        -0.113551      0.715428      0.072936
      1.05888     -2.71556      4.79457        -0.649557     -1.535572     -0.046329
      0.28470     -1.99818      5.13767         0.083842     -0.077970     -0.053917
      1.40306     -2.49911      3.76488        -0.065441     -0.174938      0.056198
      1.88829     -2.73680      5.52211        -0.143003     -0.171345     -0.024191
     -5.02527     -1.76230      9.71750         0.004892      0.024261      0.010731
     -4.20455     -3.37757      7.78804        -0.004372      0.007284     -0.008215
     -3.33911     -0.86214      7.87369        -0.011272      0.015653      0.007715
     -1.75627      0.13377      9.79165         0.015350      0.002534      0.000389
     -1.74334      1.34638      2.42624         0.008335      0.011871      0.003788
     -1.72102      1.12587      7.34900        -0.025146      0.035532      0.026418
     -1.04334      1.89637      4.89493         0.001076     -0.014448     -0.002782
     -0.79079      3.52036      6.96794        -0.042753     -0.001832      0.003186
     -0.74023     -1.34065      7.78340        -0.011037     -0.020341     -0.019780
     -0.52565     -1.04405     11.90060         0.006590      0.004610      0.001542
     -4.37378      2.01187      9.65611         0.725988      0.497188      0.019788
      0.72703     -3.49345      7.68402         0.023706      0.005353     -0.071158
      0.84644      5.56988      6.65764         0.003447     -0.012392     -0.004810
      0.77324      1.10590      3.06180         0.011693      0.031608     -0.123703
      0.87947     -1.86762      9.83232        -0.009634     -0.003266     -0.003891
      0.87832      1.43043      6.70379        -0.006780      0.028712      0.111758
      1.47958     -4.91866      9.80361         0.004593      0.011961     -0.003814
      1.92712     -1.15177      7.52821        -0.012486     -0.041953     -0.078134
      1.96793     -0.44194      4.85835         0.068553      0.415251      0.078509
     -2.08935      1.05961     12.22087         0.018310      0.033739     -0.035468
     -5.85270     -1.32719      7.24053         0.003417      0.009220      0.001018
     -1.75240      5.95126      7.17470        -0.027438     -0.053091      0.107180
     -0.58576     -5.67331      8.25958         0.012368      0.069135     -0.222177
      3.69876      0.89892      6.62315         0.026374      0.017266      0.116148
      4.54400      3.39247      6.99069         0.013018      0.008544      0.002356
     -4.60371     -1.84090      8.14845        -0.005053     -0.006756      0.014119
     -1.87184     -0.25022      8.20103         0.006347      0.014551      0.002298
     -1.86734     -0.30665     11.36343        -0.004713      0.003713      0.001894
     -0.66563      5.03269      6.38783        -0.042056      0.035102      0.049456
     -0.60355      1.96060      6.47187         0.035251     -0.007210      0.003769
     -0.56376      1.96645      3.34139         0.056038     -0.027591     -0.013477
      0.73235     -1.93392      8.22386         0.021917      0.022927     -0.011243
      0.75684     -1.94245     11.43914         0.006935     -0.000837      0.004456
      0.88010     -4.99885      8.30467        -0.023125     -0.017646     -0.006315
      2.09095      0.23685      3.41211         0.010768      0.093194      0.142857
      4.92753      1.87714      6.46592        -0.001484     -0.010532      0.022168
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.32426805 eV

  ML energy  without entropy=     -320.32426805  ML energy(sigma->0) =     -320.32426805

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.46995830 E(eV): -.32032427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      328  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.99430   -13.91656   -13.94839     0.87290    -1.48133    -0.33612
  in kB     -29.85857   -27.71245   -27.77582     1.73824    -2.94982    -0.66933
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -29.858     -27.712     -27.776       1.738      -2.950      -0.669
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12554      0.22834      6.49122         0.030152      0.063523     -0.129753
      0.33893     -3.99568      4.79116        -0.116200      0.704340      0.072444
      1.05852     -2.71642      4.79455        -0.638901     -1.514086     -0.046137
      0.28489     -1.99835      5.13755         0.083496     -0.077423     -0.053695
      1.40291     -2.49950      3.76500        -0.064806     -0.174775      0.055224
      1.88797     -2.73718      5.52205        -0.141944     -0.171451     -0.023404
     -5.02527     -1.76229      9.71751         0.004840      0.024267      0.010824
     -4.20455     -3.37757      7.78804        -0.004390      0.007259     -0.008175
     -3.33912     -0.86214      7.87370        -0.011234      0.015559      0.007681
     -1.75626      0.13377      9.79165         0.015409      0.002386      0.000388
     -1.74334      1.34639      2.42624         0.008368      0.011842      0.003785
     -1.72103      1.12589      7.34901        -0.025010      0.035460      0.026312
     -1.04334      1.89636      4.89493         0.001248     -0.014567     -0.002790
     -0.79081      3.52036      6.96794        -0.042776     -0.001754      0.003108
     -0.74023     -1.34066      7.78339        -0.011077     -0.020238     -0.019712
     -0.52565     -1.04405     11.90060         0.006546      0.004623      0.001532
     -4.37348      2.01207      9.65612         0.717851      0.488007      0.019698
      0.72704     -3.49344      7.68399         0.023806      0.005414     -0.070914
      0.84644      5.56987      6.65764         0.003410     -0.012421     -0.004750
      0.77325      1.10591      3.06175         0.011827      0.031470     -0.123577
      0.87947     -1.86763      9.83232        -0.009618     -0.003260     -0.003932
      0.87831      1.43044      6.70383        -0.006681      0.028622      0.111740
      1.47958     -4.91866      9.80361         0.004419      0.011880     -0.003818
      1.92712     -1.15178      7.52818        -0.012520     -0.041859     -0.078436
      1.96796     -0.44177      4.85838         0.067545      0.412331      0.078329
     -2.08934      1.05963     12.22086         0.018387      0.033711     -0.035338
     -5.85270     -1.32719      7.24053         0.003416      0.009201      0.001011
     -1.75241      5.95124      7.17475        -0.027402     -0.053159      0.107608
     -0.58575     -5.67328      8.25949         0.012064      0.068870     -0.221918
      3.69878      0.89893      6.62320         0.026251      0.017201      0.116132
      4.54401      3.39247      6.99069         0.013024      0.008513      0.002358
     -4.60371     -1.84090      8.14845        -0.005044     -0.006611      0.014209
     -1.87184     -0.25022      8.20104         0.006267      0.014738      0.002317
     -1.86734     -0.30665     11.36343        -0.004781      0.003922      0.001803
     -0.66564      5.03270      6.38784        -0.042178      0.035159      0.049598
     -0.60354      1.96060      6.47187         0.034978     -0.007048      0.004015
     -0.56374      1.96645      3.34139         0.055929     -0.027459     -0.013524
      0.73235     -1.93392      8.22386         0.021831      0.022795     -0.011442
      0.75685     -1.94245     11.43914         0.006922     -0.000777      0.004432
      0.88010     -4.99885      8.30467        -0.022895     -0.017292     -0.006732
      2.09096      0.23687      3.41215         0.010773      0.093472      0.141253
      4.92753      1.87714      6.46592        -0.001302     -0.010388      0.022245
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.32680208 eV

  ML energy  without entropy=     -320.32680208  ML energy(sigma->0) =     -320.32680208

      MLFF:  cpu time      0.0099: real time      0.0202
     LOOP+:  cpu time      0.0099: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.47127633 E(eV): -.32032680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      329  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.97881   -13.88620   -13.94590     0.89485    -1.48123    -0.33494
  in kB     -29.82773   -27.65198   -27.77087     1.78194    -2.94962    -0.66697
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -29.828     -27.652     -27.771       1.782      -2.950      -0.667
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12555      0.22836      6.49119         0.030209      0.063964     -0.128211
      0.33887     -3.99529      4.79120        -0.118828      0.693182      0.071950
      1.05815     -2.71727      4.79452        -0.628173     -1.492449     -0.045944
      0.28508     -1.99852      5.13743         0.083141     -0.076851     -0.053466
      1.40277     -2.49989      3.76513        -0.064153     -0.174590      0.054233
      1.88765     -2.73756      5.52200        -0.140858     -0.171542     -0.022606
     -5.02527     -1.76227      9.71751         0.004787      0.024274      0.010918
     -4.20455     -3.37756      7.78803        -0.004408      0.007234     -0.008134
     -3.33912     -0.86213      7.87370        -0.011195      0.015466      0.007647
     -1.75626      0.13377      9.79165         0.015467      0.002237      0.000387
     -1.74333      1.34639      2.42624         0.008401      0.011813      0.003781
     -1.72104      1.12590      7.34902        -0.024874      0.035386      0.026205
     -1.04334      1.89636      4.89493         0.001424     -0.014686     -0.002798
     -0.79083      3.52036      6.96794        -0.042798     -0.001675      0.003029
     -0.74024     -1.34067      7.78338        -0.011118     -0.020133     -0.019643
     -0.52564     -1.04405     11.90060         0.006502      0.004637      0.001523
     -4.37318      2.01228      9.65613         0.709592      0.478699      0.019604
      0.72705     -3.49344      7.68396         0.023905      0.005474     -0.070663
      0.84644      5.56986      6.65764         0.003373     -0.012448     -0.004690
      0.77325      1.10592      3.06170         0.011962      0.031329     -0.123446
      0.87947     -1.86763      9.83232        -0.009601     -0.003253     -0.003973
      0.87831      1.43045      6.70388        -0.006580      0.028532      0.111718
      1.47958     -4.91865      9.80361         0.004241      0.011797     -0.003821
      1.92711     -1.15180      7.52815        -0.012555     -0.041762     -0.078735
      1.96799     -0.44159      4.85841         0.066535      0.409391      0.078141
     -2.08934      1.05964     12.22084         0.018463      0.033681     -0.035206
     -5.85270     -1.32718      7.24053         0.003414      0.009182      0.001004
     -1.75242      5.95121      7.17479        -0.027364     -0.053226      0.108034
     -0.58575     -5.67325      8.25940         0.011758      0.068602     -0.221652
      3.69879      0.89894      6.62325         0.026127      0.017135      0.116112
      4.54401      3.39248      6.99069         0.013029      0.008483      0.002360
     -4.60371     -1.84090      8.14846        -0.005034     -0.006464      0.014299
     -1.87184     -0.25021      8.20104         0.006187      0.014924      0.002335
     -1.86734     -0.30665     11.36343        -0.004848      0.004130      0.001713
     -0.66565      5.03270      6.38785        -0.042300      0.035215      0.049742
     -0.60353      1.96060      6.47187         0.034701     -0.006883      0.004262
     -0.56373      1.96644      3.34138         0.055818     -0.027323     -0.013571
      0.73236     -1.93391      8.22386         0.021743      0.022662     -0.011643
      0.75685     -1.94245     11.43914         0.006908     -0.000715      0.004407
      0.88009     -4.99886      8.30467        -0.022660     -0.016932     -0.007152
      2.09096      0.23689      3.41218         0.010777      0.093747      0.139629
      4.92753      1.87713      6.46593        -0.001117     -0.010241      0.022322
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.32930287 eV

  ML energy  without entropy=     -320.32930287  ML energy(sigma->0) =     -320.32930287

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.47259654 E(eV): -.32032930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      330  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.96315   -13.85557   -13.94338     0.91699    -1.48112    -0.33374
  in kB     -29.79656   -27.59099   -27.76585     1.82602    -2.94940    -0.66459
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -29.796     -27.591     -27.766       1.826      -2.949      -0.665
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12556      0.22838      6.49116         0.030263      0.064403     -0.126647
      0.33880     -3.99489      4.79124        -0.121432      0.681957      0.071455
      1.05780     -2.71812      4.79450        -0.617378     -1.470665     -0.045750
      0.28527     -1.99870      5.13731         0.082777     -0.076254     -0.053231
      1.40262     -2.50029      3.76525        -0.063482     -0.174383      0.053225
      1.88733     -2.73795      5.52195        -0.139745     -0.171616     -0.021798
     -5.02526     -1.76226      9.71752         0.004734      0.024281      0.011013
     -4.20455     -3.37756      7.78803        -0.004426      0.007209     -0.008092
     -3.33913     -0.86212      7.87370        -0.011156      0.015373      0.007614
     -1.75625      0.13377      9.79165         0.015523      0.002088      0.000386
     -1.74333      1.34640      2.42624         0.008434      0.011784      0.003777
     -1.72105      1.12592      7.34903        -0.024736      0.035310      0.026097
     -1.04334      1.89635      4.89493         0.001602     -0.014806     -0.002806
     -0.79085      3.52036      6.96794        -0.042819     -0.001596      0.002947
     -0.74024     -1.34067      7.78337        -0.011158     -0.020027     -0.019571
     -0.52564     -1.04405     11.90060         0.006456      0.004652      0.001513
     -4.37287      2.01249      9.65613         0.701211      0.469265      0.019507
      0.72706     -3.49344      7.68393         0.024003      0.005534     -0.070408
      0.84644      5.56986      6.65763         0.003335     -0.012474     -0.004630
      0.77326      1.10594      3.06165         0.012098      0.031188     -0.123310
      0.87946     -1.86763      9.83231        -0.009583     -0.003246     -0.004015
      0.87831      1.43046      6.70393        -0.006478      0.028441      0.111693
      1.47958     -4.91865      9.80361         0.004060      0.011711     -0.003826
      1.92710     -1.15182      7.52812        -0.012589     -0.041662     -0.079033
      1.96802     -0.44142      4.85844         0.065523      0.406432      0.077946
     -2.08933      1.05966     12.22083         0.018538      0.033648     -0.035072
     -5.85269     -1.32718      7.24053         0.003412      0.009162      0.000997
     -1.75243      5.95119      7.17484        -0.027323     -0.053291      0.108458
     -0.58574     -5.67322      8.25930         0.011451      0.068331     -0.221379
      3.69880      0.89894      6.62330         0.026000      0.017068      0.116088
      4.54402      3.39248      6.99070         0.013035      0.008452      0.002361
     -4.60371     -1.84091      8.14846        -0.005024     -0.006316      0.014390
     -1.87184     -0.25021      8.20104         0.006107      0.015108      0.002351
     -1.86734     -0.30665     11.36343        -0.004914      0.004337      0.001623
     -0.66566      5.03271      6.38787        -0.042421      0.035269      0.049885
     -0.60352      1.96060      6.47187         0.034422     -0.006718      0.004512
     -0.56372      1.96643      3.34138         0.055703     -0.027185     -0.013619
      0.73237     -1.93391      8.22386         0.021653      0.022527     -0.011846
      0.75685     -1.94245     11.43914         0.006894     -0.000653      0.004381
      0.88009     -4.99886      8.30467        -0.022420     -0.016566     -0.007575
      2.09096      0.23691      3.41221         0.010779      0.094019      0.137986
      4.92753      1.87713      6.46593        -0.000931     -0.010092      0.022399
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.33177017 eV

  ML energy  without entropy=     -320.33177017  ML energy(sigma->0) =     -320.33177017

      MLFF:  cpu time      0.0102: real time      0.0136
     LOOP+:  cpu time      0.0102: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.47391897 E(eV): -.32033177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      331  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.94733   -13.82468   -13.94082     0.93931    -1.48100    -0.33254
  in kB     -29.76505   -27.52949   -27.76075     1.87048    -2.94916    -0.66220
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -29.765     -27.529     -27.761       1.871      -2.949      -0.662
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12556      0.22839      6.49113         0.030315      0.064842     -0.125061
      0.33873     -3.99450      4.79128        -0.124011      0.670667      0.070959
      1.05744     -2.71898      4.79447        -0.606517     -1.448738     -0.045554
      0.28546     -1.99887      5.13718         0.082404     -0.075630     -0.052990
      1.40247     -2.50069      3.76538        -0.062792     -0.174153      0.052201
      1.88701     -2.73835      5.52189        -0.138605     -0.171672     -0.020980
     -5.02526     -1.76225      9.71752         0.004680      0.024289      0.011109
     -4.20455     -3.37756      7.78803        -0.004444      0.007184     -0.008048
     -3.33913     -0.86212      7.87371        -0.011116      0.015282      0.007582
     -1.75624      0.13377      9.79165         0.015578      0.001939      0.000385
     -1.74332      1.34640      2.42625         0.008468      0.011753      0.003773
     -1.72106      1.12593      7.34904        -0.024596      0.035232      0.025988
     -1.04334      1.89634      4.89493         0.001784     -0.014926     -0.002813
     -0.79087      3.52036      6.96795        -0.042839     -0.001516      0.002865
     -0.74025     -1.34068      7.78336        -0.011199     -0.019918     -0.019497
     -0.52564     -1.04405     11.90060         0.006410      0.004666      0.001503
     -4.37257      2.01269      9.65614         0.692711      0.459705      0.019408
      0.72707     -3.49344      7.68390         0.024101      0.005593     -0.070146
      0.84644      5.56985      6.65763         0.003296     -0.012498     -0.004569
      0.77326      1.10595      3.06159         0.012233      0.031045     -0.123170
      0.87946     -1.86763      9.83231        -0.009564     -0.003239     -0.004057
      0.87830      1.43047      6.70398        -0.006375      0.028349      0.111664
      1.47958     -4.91864      9.80360         0.003875      0.011624     -0.003831
      1.92710     -1.15184      7.52808        -0.012623     -0.041558     -0.079329
      1.96805     -0.44124      4.85848         0.064510      0.403453      0.077744
     -2.08932      1.05967     12.22081         0.018614      0.033614     -0.034937
     -5.85269     -1.32718      7.24053         0.003410      0.009142      0.000990
     -1.75244      5.95117      7.17488        -0.027281     -0.053355      0.108880
     -0.58574     -5.67320      8.25921         0.011142      0.068058     -0.221098
      3.69881      0.89895      6.62335         0.025871      0.017000      0.116060
      4.54402      3.39248      6.99070         0.013040      0.008421      0.002363
     -4.60371     -1.84091      8.14846        -0.005013     -0.006166      0.014481
     -1.87184     -0.25021      8.20104         0.006027      0.015291      0.002366
     -1.86735     -0.30665     11.36343        -0.004978      0.004543      0.001534
     -0.66567      5.03272      6.38788        -0.042541      0.035321      0.050029
     -0.60352      1.96059      6.47188         0.034138     -0.006551      0.004764
     -0.56370      1.96643      3.34138         0.055586     -0.027044     -0.013667
      0.73237     -1.93390      8.22385         0.021561      0.022391     -0.012053
      0.75685     -1.94245     11.43914         0.006880     -0.000589      0.004355
      0.88008     -4.99887      8.30467        -0.022176     -0.016195     -0.008002
      2.09096      0.23694      3.41225         0.010779      0.094286      0.136323
      4.92753      1.87713      6.46594        -0.000742     -0.009941      0.022476
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.33420377 eV

  ML energy  without entropy=     -320.33420377  ML energy(sigma->0) =     -320.33420377

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.47524371 E(eV): -.32033420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      332  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.93133   -13.79351   -13.93819     0.96185    -1.48084    -0.33131
  in kB     -29.73319   -27.46742   -27.75552     1.91536    -2.94884    -0.65975
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -29.733     -27.467     -27.755       1.916      -2.949      -0.660
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12557      0.22841      6.49109         0.030365      0.065281     -0.123452
      0.33866     -3.99410      4.79132        -0.126565      0.659315      0.070462
      1.05708     -2.71982      4.79444        -0.595593     -1.426674     -0.045356
      0.28565     -1.99905      5.13706         0.082022     -0.074981     -0.052742
      1.40232     -2.50110      3.76550        -0.062090     -0.173911      0.051151
      1.88668     -2.73875      5.52184        -0.137438     -0.171711     -0.020152
     -5.02526     -1.76224      9.71753         0.004625      0.024297      0.011206
     -4.20456     -3.37755      7.78802        -0.004462      0.007158     -0.008003
     -3.33914     -0.86211      7.87371        -0.011075      0.015191      0.007550
     -1.75624      0.13377      9.79165         0.015631      0.001789      0.000384
     -1.74332      1.34641      2.42625         0.008502      0.011722      0.003768
     -1.72107      1.12595      7.34905        -0.024456      0.035152      0.025878
     -1.04334      1.89634      4.89493         0.001968     -0.015046     -0.002820
     -0.79088      3.52035      6.96795        -0.042857     -0.001436      0.002780
     -0.74025     -1.34069      7.78336        -0.011239     -0.019807     -0.019421
     -0.52564     -1.04405     11.90061         0.006363      0.004680      0.001492
     -4.37227      2.01289      9.65615         0.684091      0.450022      0.019305
      0.72708     -3.49343      7.68387         0.024199      0.005652     -0.069879
      0.84644      5.56985      6.65763         0.003256     -0.012520     -0.004508
      0.77327      1.10596      3.06154         0.012369      0.030901     -0.123024
      0.87945     -1.86763      9.83231        -0.009545     -0.003231     -0.004101
      0.87830      1.43049      6.70403        -0.006271      0.028256      0.111632
      1.47959     -4.91864      9.80360         0.003686      0.011534     -0.003836
      1.92709     -1.15185      7.52805        -0.012656     -0.041450     -0.079623
      1.96807     -0.44106      4.85851         0.063496      0.400454      0.077535
     -2.08931      1.05969     12.22080         0.018688      0.033578     -0.034799
     -5.85269     -1.32717      7.24053         0.003407      0.009122      0.000983
     -1.75246      5.95115      7.17493        -0.027235     -0.053419      0.109300
     -0.58573     -5.67317      8.25911         0.010831      0.067781     -0.220810
      3.69882      0.89896      6.62340         0.025749      0.016943      0.116037
      4.54403      3.39249      6.99070         0.013045      0.008389      0.002365
     -4.60371     -1.84091      8.14847        -0.005002     -0.006015      0.014573
     -1.87183     -0.25020      8.20104         0.005948      0.015473      0.002380
     -1.86735     -0.30665     11.36343        -0.005042      0.004748      0.001446
     -0.66568      5.03273      6.38789        -0.042661      0.035372      0.050174
     -0.60351      1.96059      6.47188         0.033851     -0.006382      0.005017
     -0.56369      1.96642      3.34137         0.055465     -0.026900     -0.013715
      0.73238     -1.93390      8.22385         0.021467      0.022253     -0.012262
      0.75685     -1.94245     11.43914         0.006865     -0.000524      0.004327
      0.88007     -4.99887      8.30466        -0.021927     -0.015819     -0.008432
      2.09097      0.23696      3.41228         0.010778      0.094550      0.134640
      4.92753      1.87713      6.46594        -0.000551     -0.009787      0.022553
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.33660345 eV

  ML energy  without entropy=     -320.33660345  ML energy(sigma->0) =     -320.33660345

      MLFF:  cpu time      0.0099: real time      0.0198
     LOOP+:  cpu time      0.0099: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.47657080 E(eV): -.32033660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      333  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.91518   -13.76214   -13.93555     0.98454    -1.48069    -0.33010
  in kB     -29.70103   -27.40494   -27.75026     1.96055    -2.94855    -0.65733
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -29.701     -27.405     -27.750       1.961      -2.949      -0.657
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12558      0.22843      6.49106         0.030412      0.065719     -0.121821
      0.33859     -3.99371      4.79136        -0.129091      0.647903      0.069964
      1.05673     -2.72067      4.79442        -0.584609     -1.404477     -0.045157
      0.28584     -1.99923      5.13694         0.081632     -0.074306     -0.052488
      1.40218     -2.50151      3.76562        -0.061361     -0.173635      0.050095
      1.88636     -2.73915      5.52180        -0.136242     -0.171731     -0.019315
     -5.02526     -1.76223      9.71753         0.004569      0.024307      0.011304
     -4.20456     -3.37755      7.78802        -0.004480      0.007132     -0.007957
     -3.33914     -0.86210      7.87371        -0.011034      0.015102      0.007519
     -1.75623      0.13377      9.79165         0.015683      0.001638      0.000383
     -1.74332      1.34641      2.42625         0.008537      0.011690      0.003762
     -1.72108      1.12596      7.34906        -0.024315      0.035070      0.025766
     -1.04334      1.89633      4.89493         0.002156     -0.015168     -0.002827
     -0.79090      3.52035      6.96795        -0.042875     -0.001355      0.002694
     -0.74026     -1.34070      7.78335        -0.011280     -0.019694     -0.019344
     -0.52563     -1.04404     11.90061         0.006315      0.004695      0.001482
     -4.37196      2.01309      9.65616         0.675351      0.440215      0.019200
      0.72709     -3.49343      7.68384         0.024296      0.005710     -0.069606
      0.84645      5.56984      6.65763         0.003216     -0.012541     -0.004447
      0.77327      1.10598      3.06149         0.012506      0.030756     -0.122874
      0.87945     -1.86763      9.83231        -0.009524     -0.003223     -0.004145
      0.87830      1.43050      6.70407        -0.006166      0.028163      0.111596
      1.47959     -4.91863      9.80360         0.003493      0.011443     -0.003843
      1.92709     -1.15187      7.52801        -0.012690     -0.041339     -0.079915
      1.96810     -0.44089      4.85855         0.062481      0.397435      0.077317
     -2.08930      1.05970     12.22078         0.018762      0.033541     -0.034660
     -5.85269     -1.32717      7.24053         0.003405      0.009101      0.000977
     -1.75247      5.95112      7.17498        -0.027187     -0.053481      0.109717
     -0.58573     -5.67314      8.25901         0.010518      0.067502     -0.220515
      3.69883      0.89897      6.62345         0.025616      0.016874      0.116000
      4.54403      3.39249      6.99070         0.013049      0.008357      0.002366
     -4.60371     -1.84091      8.14847        -0.004990     -0.005863      0.014666
     -1.87183     -0.25020      8.20104         0.005869      0.015652      0.002392
     -1.86735     -0.30665     11.36343        -0.005104      0.004951      0.001358
     -0.66569      5.03274      6.38790        -0.042779      0.035421      0.050319
     -0.60350      1.96059      6.47188         0.033561     -0.006212      0.005273
     -0.56367      1.96641      3.34137         0.055341     -0.026752     -0.013763
      0.73238     -1.93389      8.22385         0.021371      0.022114     -0.012473
      0.75685     -1.94245     11.43914         0.006850     -0.000458      0.004299
      0.88007     -4.99887      8.30466        -0.021674     -0.015436     -0.008866
      2.09097      0.23698      3.41232         0.010775      0.094810      0.132938
      4.92753      1.87712      6.46595        -0.000358     -0.009631      0.022630
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.33896902 eV

  ML energy  without entropy=     -320.33896902  ML energy(sigma->0) =     -320.33896902

      MLFF:  cpu time      0.0111: real time      0.0124
     LOOP+:  cpu time      0.0111: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.47790033 E(eV): -.32033897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      334  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.89888   -13.73053   -13.93288     1.00742    -1.48054    -0.32887
  in kB     -29.66856   -27.34199   -27.74493     2.00610    -2.94824    -0.65489
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -29.668     -27.342     -27.745       2.006      -2.948      -0.655
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12559      0.22844      6.49103         0.030456      0.066156     -0.120167
      0.33851     -3.99332      4.79141        -0.131587      0.636435      0.069465
      1.05638     -2.72152      4.79439        -0.573568     -1.382154     -0.044956
      0.28604     -1.99941      5.13681         0.081232     -0.073603     -0.052227
      1.40203     -2.50193      3.76574        -0.060613     -0.173335      0.049022
      1.88603     -2.73956      5.52175        -0.135019     -0.171733     -0.018467
     -5.02526     -1.76222      9.71754         0.004512      0.024317      0.011403
     -4.20456     -3.37755      7.78802        -0.004498      0.007106     -0.007909
     -3.33915     -0.86210      7.87372        -0.010992      0.015013      0.007489
     -1.75622      0.13377      9.79165         0.015733      0.001488      0.000381
     -1.74331      1.34642      2.42625         0.008571      0.011657      0.003756
     -1.72109      1.12598      7.34907        -0.024173      0.034987      0.025654
     -1.04333      1.89632      4.89493         0.002348     -0.015289     -0.002834
     -0.79092      3.52035      6.96795        -0.042892     -0.001274      0.002607
     -0.74026     -1.34071      7.78334        -0.011321     -0.019579     -0.019264
     -0.52563     -1.04404     11.90061         0.006266      0.004709      0.001471
     -4.37166      2.01329      9.65617         0.666494      0.430288      0.019092
      0.72710     -3.49343      7.68381         0.024392      0.005768     -0.069328
      0.84645      5.56984      6.65763         0.003175     -0.012560     -0.004385
      0.77328      1.10599      3.06143         0.012642      0.030610     -0.122720
      0.87945     -1.86763      9.83231        -0.009503     -0.003215     -0.004190
      0.87830      1.43051      6.70412        -0.006060      0.028069      0.111556
      1.47959     -4.91863      9.80360         0.003296      0.011349     -0.003850
      1.92708     -1.15189      7.52798        -0.012724     -0.041224     -0.080204
      1.96813     -0.44071      4.85858         0.061464      0.394396      0.077092
     -2.08929      1.05972     12.22077         0.018836      0.033501     -0.034519
     -5.85269     -1.32716      7.24053         0.003403      0.009081      0.000971
     -1.75248      5.95110      7.17503        -0.027137     -0.053541      0.110133
     -0.58572     -5.67310      8.25891         0.010203      0.067220     -0.220212
      3.69884      0.89897      6.62350         0.025481      0.016805      0.115958
      4.54404      3.39250      6.99070         0.013053      0.008325      0.002367
     -4.60372     -1.84091      8.14848        -0.004978     -0.005709      0.014758
     -1.87183     -0.25019      8.20104         0.005790      0.015830      0.002402
     -1.86735     -0.30664     11.36343        -0.005164      0.005152      0.001271
     -0.66570      5.03275      6.38792        -0.042897      0.035469      0.050464
     -0.60349      1.96059      6.47188         0.033267     -0.006040      0.005531
     -0.56366      1.96641      3.34137         0.055214     -0.026602     -0.013811
      0.73239     -1.93389      8.22384         0.021272      0.021973     -0.012687
      0.75686     -1.94245     11.43915         0.006835     -0.000390      0.004269
      0.88006     -4.99888      8.30466        -0.021416     -0.015048     -0.009303
      2.09097      0.23701      3.41235         0.010769      0.095065      0.131215
      4.92753      1.87712      6.46595        -0.000163     -0.009472      0.022707
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.34130026 eV

  ML energy  without entropy=     -320.34130026  ML energy(sigma->0) =     -320.34130026

      MLFF:  cpu time      0.0098: real time      0.0191
     LOOP+:  cpu time      0.0098: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.47923235 E(eV): -.32034130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      335  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.88241   -13.69868   -13.93016     1.03046    -1.48037    -0.32764
  in kB     -29.63577   -27.27858   -27.73953     2.05199    -2.94790    -0.65244
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -29.636     -27.278     -27.740       2.052      -2.948      -0.652
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12560      0.22846      6.49100         0.030498      0.066592     -0.118490
      0.33843     -3.99293      4.79145        -0.134053      0.624913      0.068964
      1.05602     -2.72236      4.79436        -0.562473     -1.359710     -0.044754
      0.28624     -1.99959      5.13668         0.080823     -0.072874     -0.051959
      1.40188     -2.50235      3.76586        -0.059846     -0.173010      0.047933
      1.88570     -2.73998      5.52170        -0.133768     -0.171715     -0.017611
     -5.02525     -1.76221      9.71754         0.004455      0.024328      0.011502
     -4.20456     -3.37754      7.78801        -0.004516      0.007080     -0.007860
     -3.33915     -0.86209      7.87372        -0.010949      0.014925      0.007459
     -1.75622      0.13378      9.79165         0.015781      0.001337      0.000379
     -1.74331      1.34642      2.42625         0.008607      0.011624      0.003750
     -1.72110      1.12599      7.34909        -0.024029      0.034901      0.025540
     -1.04333      1.89632      4.89492         0.002542     -0.015411     -0.002840
     -0.79094      3.52035      6.96795        -0.042908     -0.001193      0.002517
     -0.74027     -1.34072      7.78333        -0.011363     -0.019463     -0.019182
     -0.52563     -1.04404     11.90061         0.006216      0.004724      0.001460
     -4.37135      2.01349      9.65618         0.657519      0.420240      0.018981
      0.72711     -3.49343      7.68377         0.024488      0.005826     -0.069044
      0.84645      5.56983      6.65762         0.003133     -0.012577     -0.004323
      0.77328      1.10600      3.06137         0.012779      0.030462     -0.122560
      0.87944     -1.86764      9.83230        -0.009480     -0.003206     -0.004236
      0.87829      1.43052      6.70418        -0.005952      0.027975      0.111513
      1.47959     -4.91862      9.80360         0.003094      0.011253     -0.003858
      1.92708     -1.15191      7.52794        -0.012757     -0.041105     -0.080491
      1.96816     -0.44053      4.85862         0.060446      0.391338      0.076858
     -2.08929      1.05973     12.22075         0.018909      0.033459     -0.034376
     -5.85269     -1.32716      7.24053         0.003400      0.009059      0.000965
     -1.75249      5.95107      7.17508        -0.027083     -0.053601      0.110546
     -0.58572     -5.67307      8.25881         0.009887      0.066936     -0.219901
      3.69885      0.89898      6.62356         0.025345      0.016735      0.115913
      4.54405      3.39250      6.99070         0.013057      0.008292      0.002368
     -4.60372     -1.84091      8.14848        -0.004966     -0.005553      0.014852
     -1.87183     -0.25019      8.20104         0.005711      0.016006      0.002411
     -1.86735     -0.30664     11.36343        -0.005224      0.005352      0.001185
     -0.66571      5.03276      6.38793        -0.043013      0.035514      0.050609
     -0.60348      1.96059      6.47188         0.032970     -0.005867      0.005791
     -0.56365      1.96640      3.34136         0.055084     -0.026448     -0.013859
      0.73239     -1.93388      8.22384         0.021172      0.021830     -0.012904
      0.75686     -1.94245     11.43915         0.006819     -0.000321      0.004239
      0.88006     -4.99888      8.30466        -0.021153     -0.014655     -0.009744
      2.09097      0.23703      3.41238         0.010762      0.095317      0.129472
      4.92753      1.87712      6.46596         0.000034     -0.009311      0.022784
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.34359699 eV

  ML energy  without entropy=     -320.34359699  ML energy(sigma->0) =     -320.34359699

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.48056694 E(eV): -.32034360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      336  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.86579   -13.66661   -13.92741     1.05368    -1.48019    -0.32640
  in kB     -29.60268   -27.21472   -27.73406     2.09822    -2.94754    -0.64997
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -29.603     -27.214     -27.734       2.098      -2.948      -0.650
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12561      0.22848      6.49096         0.030538      0.067028     -0.116788
      0.33835     -3.99254      4.79149        -0.136486      0.613341      0.068462
      1.05568     -2.72321      4.79433        -0.551327     -1.337151     -0.044550
      0.28644     -1.99977      5.13655         0.080406     -0.072117     -0.051686
      1.40173     -2.50277      3.76598        -0.059058     -0.172660      0.046829
      1.88537     -2.74040      5.52166        -0.132489     -0.171677     -0.016745
     -5.02525     -1.76220      9.71755         0.004397      0.024340      0.011603
     -4.20456     -3.37754      7.78801        -0.004534      0.007054     -0.007810
     -3.33916     -0.86208      7.87372        -0.010906      0.014838      0.007430
     -1.75621      0.13378      9.79165         0.015828      0.001185      0.000378
     -1.74331      1.34643      2.42625         0.008643      0.011589      0.003743
     -1.72111      1.12601      7.34910        -0.023885      0.034813      0.025426
     -1.04333      1.89631      4.89492         0.002741     -0.015534     -0.002846
     -0.79096      3.52035      6.96795        -0.042922     -0.001111      0.002426
     -0.74027     -1.34073      7.78332        -0.011404     -0.019344     -0.019097
     -0.52562     -1.04404     11.90061         0.006165      0.004739      0.001448
     -4.37105      2.01369      9.65619         0.648429      0.410074      0.018868
      0.72712     -3.49342      7.68374         0.024583      0.005883     -0.068754
      0.84645      5.56983      6.65762         0.003091     -0.012592     -0.004261
      0.77329      1.10602      3.06132         0.012916      0.030313     -0.122395
      0.87944     -1.86764      9.83230        -0.009457     -0.003196     -0.004283
      0.87829      1.43054      6.70423        -0.005844      0.027881      0.111466
      1.47959     -4.91862      9.80360         0.002889      0.011154     -0.003867
      1.92707     -1.15193      7.52790        -0.012790     -0.040983     -0.080775
      1.96819     -0.44035      4.85865         0.059427      0.388260      0.076616
     -2.08928      1.05975     12.22074         0.018982      0.033415     -0.034231
     -5.85268     -1.32716      7.24053         0.003397      0.009038      0.000959
     -1.75250      5.95105      7.17513        -0.027027     -0.053660      0.110956
     -0.58571     -5.67304      8.25871         0.009570      0.066648     -0.219582
      3.69887      0.89899      6.62361         0.025207      0.016664      0.115862
      4.54405      3.39250      6.99070         0.013061      0.008259      0.002369
     -4.60372     -1.84091      8.14848        -0.004953     -0.005397      0.014946
     -1.87183     -0.25019      8.20104         0.005633      0.016179      0.002418
     -1.86735     -0.30664     11.36343        -0.005281      0.005550      0.001099
     -0.66572      5.03277      6.38794        -0.043129      0.035558      0.050754
     -0.60347      1.96059      6.47188         0.032669     -0.005692      0.006053
     -0.56363      1.96639      3.34136         0.054950     -0.026290     -0.013908
      0.73240     -1.93387      8.22384         0.021070      0.021686     -0.013124
      0.75686     -1.94245     11.43915         0.006803     -0.000250      0.004207
      0.88005     -4.99889      8.30465        -0.020886     -0.014255     -0.010188
      2.09098      0.23706      3.41242         0.010753      0.095563      0.127709
      4.92753      1.87712      6.46597         0.000233     -0.009148      0.022860
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.34585902 eV

  ML energy  without entropy=     -320.34585902  ML energy(sigma->0) =     -320.34585902

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.48190416 E(eV): -.32034586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      337  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.84903   -13.63433   -13.92463     1.07706    -1.47999    -0.32515
  in kB     -29.56929   -27.15042   -27.72851     2.14478    -2.94716    -0.64748
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -29.569     -27.150     -27.728       2.145      -2.947      -0.647
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12561      0.22850      6.49093         0.030574      0.067463     -0.115063
      0.33827     -3.99216      4.79153        -0.138886      0.601722      0.067959
      1.05533     -2.72405      4.79431        -0.540134     -1.314483     -0.044343
      0.28664     -1.99995      5.13642         0.079980     -0.071332     -0.051405
      1.40159     -2.50320      3.76610        -0.058250     -0.172285      0.045710
      1.88504     -2.74083      5.52162        -0.131182     -0.171619     -0.015871
     -5.02525     -1.76219      9.71755         0.004338      0.024353      0.011704
     -4.20457     -3.37754      7.78800        -0.004553      0.007027     -0.007758
     -3.33916     -0.86208      7.87373        -0.010862      0.014752      0.007402
     -1.75620      0.13378      9.79165         0.015874      0.001034      0.000376
     -1.74330      1.34643      2.42626         0.008679      0.011554      0.003735
     -1.72112      1.12603      7.34911        -0.023739      0.034724      0.025310
     -1.04333      1.89630      4.89492         0.002942     -0.015658     -0.002851
     -0.79098      3.52035      6.96795        -0.042936     -0.001028      0.002334
     -0.74028     -1.34074      7.78331        -0.011445     -0.019223     -0.019011
     -0.52562     -1.04403     11.90061         0.006114      0.004753      0.001436
     -4.37074      2.01388      9.65620         0.639224      0.399792      0.018753
      0.72713     -3.49342      7.68371         0.024678      0.005940     -0.068458
      0.84645      5.56982      6.65762         0.003048     -0.012605     -0.004198
      0.77330      1.10603      3.06126         0.013052      0.030164     -0.122225
      0.87943     -1.86764      9.83230        -0.009432     -0.003187     -0.004331
      0.87829      1.43055      6.70428        -0.005734      0.027786      0.111415
      1.47959     -4.91861      9.80359         0.002679      0.011053     -0.003876
      1.92706     -1.15195      7.52786        -0.012823     -0.040857     -0.081057
      1.96821     -0.44016      4.85869         0.058408      0.385162      0.076365
     -2.08927      1.05976     12.22072         0.019053      0.033369     -0.034084
     -5.85268     -1.32715      7.24053         0.003394      0.009016      0.000953
     -1.75252      5.95102      7.17518        -0.026968     -0.053718      0.111363
     -0.58571     -5.67301      8.25861         0.009251      0.066358     -0.219255
      3.69888      0.89900      6.62366         0.025067      0.016594      0.115808
      4.54406      3.39251      6.99070         0.013064      0.008226      0.002370
     -4.60372     -1.84092      8.14849        -0.004939     -0.005238      0.015040
     -1.87183     -0.25018      8.20104         0.005555      0.016351      0.002424
     -1.86735     -0.30664     11.36343        -0.005338      0.005746      0.001015
     -0.66573      5.03278      6.38796        -0.043243      0.035600      0.050900
     -0.60346      1.96058      6.47188         0.032365     -0.005515      0.006317
     -0.56362      1.96639      3.34136         0.054813     -0.026130     -0.013956
      0.73240     -1.93387      8.22383         0.020965      0.021541     -0.013346
      0.75686     -1.94245     11.43915         0.006786     -0.000178      0.004175
      0.88005     -4.99889      8.30465        -0.020613     -0.013850     -0.010635
      2.09098      0.23708      3.41245         0.010742      0.095806      0.125925
      4.92753      1.87711      6.46597         0.000434     -0.008982      0.022937
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.34808621 eV

  ML energy  without entropy=     -320.34808621  ML energy(sigma->0) =     -320.34808621

      MLFF:  cpu time      0.0099: real time      0.0229
     LOOP+:  cpu time      0.0099: real time      0.0229

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.48324409 E(eV): -.32034809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      338  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.83211   -13.60184   -13.92181     1.10060    -1.47979    -0.32389
  in kB     -29.53561   -27.08572   -27.72290     2.19165    -2.94674    -0.64498
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.11 kB
  Total+kin.   -29.536     -27.085     -27.723       2.192      -2.947      -0.645
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12562      0.22852      6.49090         0.030608      0.067897     -0.113313
      0.33818     -3.99177      4.79158        -0.141250      0.590058      0.067454
      1.05498     -2.72488      4.79428        -0.528898     -1.291713     -0.044135
      0.28684     -2.00013      5.13629         0.079545     -0.070519     -0.051118
      1.40144     -2.50364      3.76622        -0.057422     -0.171884      0.044575
      1.88470     -2.74127      5.52157        -0.129846     -0.171540     -0.014988
     -5.02525     -1.76218      9.71756         0.004278      0.024366      0.011807
     -4.20457     -3.37753      7.78800        -0.004571      0.007000     -0.007704
     -3.33917     -0.86207      7.87373        -0.010818      0.014667      0.007375
     -1.75619      0.13378      9.79165         0.015917      0.000882      0.000374
     -1.74330      1.34644      2.42626         0.008716      0.011518      0.003727
     -1.72113      1.12604      7.34912        -0.023593      0.034632      0.025193
     -1.04333      1.89629      4.89492         0.003148     -0.015781     -0.002856
     -0.79100      3.52035      6.96795        -0.042948     -0.000945      0.002239
     -0.74028     -1.34075      7.78330        -0.011486     -0.019100     -0.018923
     -0.52562     -1.04403     11.90061         0.006062      0.004768      0.001424
     -4.37043      2.01407      9.65620         0.629906      0.389396      0.018635
      0.72714     -3.49342      7.68368         0.024771      0.005996     -0.068156
      0.84645      5.56981      6.65762         0.003003     -0.012616     -0.004135
      0.77330      1.10605      3.06120         0.013189      0.030013     -0.122050
      0.87943     -1.86764      9.83230        -0.009407     -0.003177     -0.004380
      0.87828      1.43056      6.70433        -0.005624      0.027690      0.111360
      1.47960     -4.91861      9.80359         0.002465      0.010950     -0.003886
      1.92706     -1.15197      7.52783        -0.012856     -0.040727     -0.081336
      1.96824     -0.43998      4.85872         0.057388      0.382044      0.076106
     -2.08926      1.05978     12.22070         0.019125      0.033322     -0.033935
     -5.85268     -1.32715      7.24053         0.003391      0.008994      0.000947
     -1.75253      5.95100      7.17524        -0.026907     -0.053774      0.111767
     -0.58570     -5.67298      8.25851         0.008930      0.066066     -0.218920
      3.69889      0.89900      6.62372         0.024925      0.016523      0.115748
      4.54407      3.39251      6.99070         0.013067      0.008193      0.002371
     -4.60372     -1.84092      8.14849        -0.004926     -0.005079      0.015135
     -1.87182     -0.25018      8.20104         0.005478      0.016520      0.002428
     -1.86736     -0.30664     11.36343        -0.005392      0.005941      0.000931
     -0.66575      5.03279      6.38797        -0.043356      0.035640      0.051046
     -0.60346      1.96058      6.47189         0.032057     -0.005337      0.006583
     -0.56360      1.96638      3.34135         0.054673     -0.025965     -0.014005
      0.73241     -1.93386      8.22383         0.020858      0.021394     -0.013572
      0.75686     -1.94245     11.43915         0.006769     -0.000105      0.004141
      0.88004     -4.99889      8.30465        -0.020336     -0.013439     -0.011086
      2.09098      0.23711      3.41249         0.010729      0.096043      0.124120
      4.92753      1.87711      6.46598         0.000637     -0.008813      0.023014
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.35027838 eV

  ML energy  without entropy=     -320.35027838  ML energy(sigma->0) =     -320.35027838

      MLFF:  cpu time      0.0112: real time      0.0124
     LOOP+:  cpu time      0.0112: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.48458681 E(eV): -.32035028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      339  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.81505   -13.56915   -13.91895     1.12429    -1.47957    -0.32263
  in kB     -29.50164   -27.02063   -27.71721     2.23883    -2.94631    -0.64247
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.08 kB
  Total+kin.   -29.502     -27.020     -27.717       2.239      -2.946      -0.642
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12563      0.22854      6.49086         0.030639      0.068330     -0.111539
      0.33809     -3.99139      4.79162        -0.143576      0.578353      0.066947
      1.05464     -2.72572      4.79425        -0.517622     -1.268848     -0.043925
      0.28705     -2.00031      5.13616         0.079102     -0.069677     -0.050825
      1.40129     -2.50408      3.76633        -0.056573     -0.171457      0.043425
      1.88437     -2.74171      5.52154        -0.128482     -0.171439     -0.014097
     -5.02525     -1.76216      9.71756         0.004217      0.024381      0.011911
     -4.20457     -3.37753      7.78800        -0.004590      0.006974     -0.007649
     -3.33917     -0.86206      7.87373        -0.010773      0.014584      0.007348
     -1.75619      0.13378      9.79165         0.015959      0.000730      0.000371
     -1.74329      1.34645      2.42626         0.008753      0.011482      0.003718
     -1.72115      1.12606      7.34913        -0.023445      0.034538      0.025075
     -1.04333      1.89629      4.89492         0.003357     -0.015906     -0.002861
     -0.79102      3.52035      6.96796        -0.042960     -0.000862      0.002143
     -0.74029     -1.34075      7.78329        -0.011528     -0.018974     -0.018832
     -0.52562     -1.04403     11.90061         0.006009      0.004783      0.001412
     -4.37013      2.01426      9.65621         0.620476      0.378888      0.018515
      0.72716     -3.49342      7.68364         0.024864      0.006051     -0.067849
      0.84645      5.56981      6.65762         0.002959     -0.012625     -0.004071
      0.77331      1.10606      3.06114         0.013326      0.029861     -0.121870
      0.87942     -1.86764      9.83230        -0.009380     -0.003166     -0.004430
      0.87828      1.43058      6.70439        -0.005512      0.027595      0.111301
      1.47960     -4.91860      9.80359         0.002247      0.010844     -0.003897
      1.92705     -1.15199      7.52779        -0.012889     -0.040594     -0.081612
      1.96827     -0.43979      4.85876         0.056367      0.378906      0.075837
     -2.08925      1.05979     12.22069         0.019195      0.033272     -0.033784
     -5.85268     -1.32714      7.24053         0.003388      0.008971      0.000942
     -1.75254      5.95097      7.17529        -0.026842     -0.053830      0.112168
     -0.58570     -5.67295      8.25840         0.008608      0.065770     -0.218577
      3.69890      0.89901      6.62378         0.024781      0.016451      0.115684
      4.54407      3.39251      6.99070         0.013069      0.008159      0.002371
     -4.60372     -1.84092      8.14849        -0.004911     -0.004917      0.015231
     -1.87182     -0.25017      8.20104         0.005401      0.016687      0.002430
     -1.86736     -0.30664     11.36343        -0.005445      0.006133      0.000848
     -0.66576      5.03280      6.38798        -0.043468      0.035678      0.051192
     -0.60345      1.96058      6.47189         0.031745     -0.005158      0.006851
     -0.56359      1.96637      3.34135         0.054529     -0.025797     -0.014053
      0.73242     -1.93386      8.22383         0.020749      0.021245     -0.013800
      0.75686     -1.94245     11.43915         0.006752     -0.000030      0.004106
      0.88004     -4.99890      8.30465        -0.020053     -0.013022     -0.011540
      2.09099      0.23714      3.41252         0.010714      0.096276      0.122295
      4.92753      1.87711      6.46598         0.000843     -0.008642      0.023090
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.35243542 eV

  ML energy  without entropy=     -320.35243542  ML energy(sigma->0) =     -320.35243542

      MLFF:  cpu time      0.0098: real time      0.0190
     LOOP+:  cpu time      0.0098: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.48593239 E(eV): -.32035244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      340  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.79786   -13.53627   -13.91606     1.14813    -1.47934    -0.32136
  in kB     -29.46739   -26.95516   -27.71146     2.28630    -2.94584    -0.63994
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -29.467     -26.955     -27.711       2.286      -2.946      -0.640
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12564      0.22856      6.49083         0.030667      0.068762     -0.109739
      0.33800     -3.99101      4.79166        -0.145864      0.566611      0.066439
      1.05430     -2.72656      4.79422        -0.506309     -1.245896     -0.043713
      0.28725     -2.00050      5.13603         0.078651     -0.068807     -0.050526
      1.40114     -2.50453      3.76645        -0.055703     -0.171002      0.042261
      1.88403     -2.74216      5.52150        -0.127089     -0.171316     -0.013199
     -5.02524     -1.76215      9.71757         0.004155      0.024397      0.012015
     -4.20457     -3.37753      7.78799        -0.004608      0.006947     -0.007593
     -3.33918     -0.86206      7.87374        -0.010727      0.014501      0.007322
     -1.75618      0.13378      9.79165         0.015999      0.000578      0.000369
     -1.74329      1.34645      2.42626         0.008790      0.011444      0.003709
     -1.72116      1.12608      7.34915        -0.023297      0.034443      0.024956
     -1.04333      1.89628      4.89492         0.003570     -0.016030     -0.002865
     -0.79104      3.52035      6.96796        -0.042970     -0.000778      0.002045
     -0.74029     -1.34076      7.78328        -0.011569     -0.018847     -0.018739
     -0.52561     -1.04403     11.90061         0.005955      0.004799      0.001400
     -4.36982      2.01445      9.65622         0.610937      0.368271      0.018393
      0.72717     -3.49341      7.68361         0.024956      0.006106     -0.067535
      0.84646      5.56980      6.65761         0.002913     -0.012631     -0.004007
      0.77331      1.10608      3.06108         0.013462      0.029708     -0.121685
      0.87942     -1.86764      9.83229        -0.009352     -0.003155     -0.004481
      0.87828      1.43059      6.70444        -0.005400      0.027499      0.111238
      1.47960     -4.91860      9.80359         0.002023      0.010736     -0.003909
      1.92705     -1.15201      7.52775        -0.012921     -0.040456     -0.081885
      1.96830     -0.43961      4.85880         0.055346      0.375748      0.075559
     -2.08924      1.05981     12.22067         0.019265      0.033219     -0.033631
     -5.85268     -1.32714      7.24053         0.003385      0.008948      0.000937
     -1.75256      5.95095      7.17534        -0.026774     -0.053885      0.112565
     -0.58569     -5.67292      8.25829         0.008285      0.065473     -0.218225
      3.69891      0.89902      6.62383         0.024635      0.016379      0.115615
      4.54408      3.39252      6.99071         0.013071      0.008125      0.002371
     -4.60372     -1.84092      8.14850        -0.004897     -0.004754      0.015327
     -1.87182     -0.25017      8.20104         0.005324      0.016852      0.002430
     -1.86736     -0.30664     11.36343        -0.005496      0.006323      0.000767
     -0.66577      5.03281      6.38800        -0.043578      0.035714      0.051338
     -0.60344      1.96058      6.47189         0.031430     -0.004977      0.007121
     -0.56357      1.96636      3.34134         0.054382     -0.025626     -0.014102
      0.73242     -1.93385      8.22382         0.020637      0.021095     -0.014031
      0.75687     -1.94245     11.43915         0.006734      0.000047      0.004070
      0.88003     -4.99890      8.30464        -0.019765     -0.012599     -0.011997
      2.09099      0.23716      3.41256         0.010696      0.096503      0.120449
      4.92753      1.87711      6.46599         0.001050     -0.008468      0.023167
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.35455718 eV

  ML energy  without entropy=     -320.35455718  ML energy(sigma->0) =     -320.35455718

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.48728093 E(eV): -.32035456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      341  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.78052   -13.50321   -13.91314     1.17211    -1.47909    -0.32009
  in kB     -29.43288   -26.88932   -27.70564     2.33405    -2.94535    -0.63740
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.01 kB
  Total+kin.   -29.433     -26.889     -27.706       2.334      -2.945      -0.637
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12565      0.22858      6.49080         0.030691      0.069193     -0.107914
      0.33790     -3.99063      4.79171        -0.148111      0.554835      0.065929
      1.05396     -2.72739      4.79419        -0.494965     -1.222863     -0.043499
      0.28746     -2.00068      5.13590         0.078191     -0.067908     -0.050219
      1.40099     -2.50499      3.76656        -0.054811     -0.170520      0.041083
      1.88369     -2.74261      5.52146        -0.125668     -0.171170     -0.012293
     -5.02524     -1.76214      9.71758         0.004092      0.024414      0.012121
     -4.20458     -3.37752      7.78799        -0.004627      0.006919     -0.007535
     -3.33918     -0.86205      7.87374        -0.010680      0.014420      0.007297
     -1.75617      0.13378      9.79165         0.016037      0.000426      0.000366
     -1.74328      1.34646      2.42626         0.008829      0.011406      0.003699
     -1.72117      1.12609      7.34916        -0.023148      0.034345      0.024836
     -1.04333      1.89627      4.89492         0.003788     -0.016156     -0.002869
     -0.79107      3.52035      6.96796        -0.042980     -0.000694      0.001945
     -0.74030     -1.34077      7.78328        -0.011610     -0.018718     -0.018644
     -0.52561     -1.04403     11.90061         0.005900      0.004814      0.001387
     -4.36952      2.01464      9.65623         0.601289      0.357548      0.018270
      0.72718     -3.49341      7.68358         0.025048      0.006161     -0.067216
      0.84646      5.56980      6.65761         0.002866     -0.012636     -0.003942
      0.77332      1.10609      3.06102         0.013599      0.029554     -0.121494
      0.87941     -1.86764      9.83229        -0.009323     -0.003143     -0.004533
      0.87828      1.43060      6.70450        -0.005287      0.027403      0.111172
      1.47960     -4.91859      9.80359         0.001795      0.010625     -0.003922
      1.92704     -1.15203      7.52771        -0.012954     -0.040315     -0.082155
      1.96833     -0.43942      4.85884         0.054325      0.372571      0.075271
     -2.08923      1.05983     12.22065         0.019335      0.033165     -0.033477
     -5.85268     -1.32713      7.24053         0.003381      0.008925      0.000932
     -1.75257      5.95092      7.17540        -0.026704     -0.053939      0.112959
     -0.58569     -5.67288      8.25818         0.007961      0.065172     -0.217864
      3.69893      0.89903      6.62389         0.024488      0.016308      0.115540
      4.54408      3.39252      6.99071         0.013073      0.008091      0.002372
     -4.60373     -1.84092      8.14850        -0.004881     -0.004590      0.015424
     -1.87182     -0.25016      8.20104         0.005248      0.017014      0.002428
     -1.86736     -0.30663     11.36343        -0.005545      0.006511      0.000686
     -0.66578      5.03282      6.38801        -0.043686      0.035748      0.051483
     -0.60343      1.96058      6.47189         0.031112     -0.004794      0.007393
     -0.56356      1.96636      3.34134         0.054231     -0.025451     -0.014151
      0.73243     -1.93384      8.22382         0.020524      0.020944     -0.014265
      0.75687     -1.94245     11.43915         0.006715      0.000125      0.004032
      0.88002     -4.99890      8.30464        -0.019473     -0.012170     -0.012458
      2.09099      0.23719      3.41259         0.010676      0.096726      0.118582
      4.92753      1.87710      6.46600         0.001260     -0.008292      0.023243
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.35664355 eV

  ML energy  without entropy=     -320.35664355  ML energy(sigma->0) =     -320.35664355

      MLFF:  cpu time      0.0129: real time      0.0254
     LOOP+:  cpu time      0.0129: real time      0.0254

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.48863249 E(eV): -.32035664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      342  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.76306   -13.46998   -13.91019     1.19622    -1.47883    -0.31880
  in kB     -29.39810   -26.82315   -27.69976     2.38207    -2.94483    -0.63484
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.97 kB
  Total+kin.   -29.398     -26.823     -27.700       2.382      -2.945      -0.635
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12566      0.22860      6.49077         0.030713      0.069623     -0.106064
      0.33780     -3.99025      4.79175        -0.150315      0.543029      0.065417
      1.05362     -2.72822      4.79416        -0.483593     -1.199758     -0.043283
      0.28767     -2.00086      5.13576         0.077723     -0.066980     -0.049907
      1.40084     -2.50545      3.76667        -0.053898     -0.170011      0.039891
      1.88335     -2.74307      5.52143        -0.124218     -0.171000     -0.011380
     -5.02524     -1.76213      9.71758         0.004029      0.024431      0.012227
     -4.20458     -3.37752      7.78799        -0.004645      0.006892     -0.007475
     -3.33919     -0.86204      7.87374        -0.010632      0.014339      0.007272
     -1.75616      0.13378      9.79165         0.016073      0.000274      0.000364
     -1.74328      1.34646      2.42627         0.008867      0.011366      0.003688
     -1.72118      1.12611      7.34917        -0.022997      0.034244      0.024715
     -1.04332      1.89626      4.89491         0.004009     -0.016282     -0.002872
     -0.79109      3.52035      6.96796        -0.042988     -0.000610      0.001844
     -0.74031     -1.34078      7.78327        -0.011652     -0.018586     -0.018547
     -0.52561     -1.04402     11.90061         0.005844      0.004829      0.001374
     -4.36921      2.01482      9.65624         0.591535      0.346721      0.018144
      0.72719     -3.49341      7.68354         0.025138      0.006215     -0.066891
      0.84646      5.56979      6.65761         0.002819     -0.012638     -0.003877
      0.77333      1.10611      3.06096         0.013734      0.029400     -0.121297
      0.87941     -1.86765      9.83229        -0.009293     -0.003131     -0.004586
      0.87827      1.43062      6.70455        -0.005173      0.027306      0.111100
      1.47960     -4.91859      9.80358         0.001562      0.010511     -0.003936
      1.92703     -1.15205      7.52766        -0.012986     -0.040169     -0.082421
      1.96835     -0.43923      4.85887         0.053304      0.369373      0.074974
     -2.08922      1.05984     12.22064         0.019403      0.033108     -0.033320
     -5.85267     -1.32713      7.24053         0.003378      0.008901      0.000928
     -1.75258      5.95089      7.17546        -0.026630     -0.053991      0.113348
     -0.58569     -5.67285      8.25807         0.007636      0.064869     -0.217495
      3.69894      0.89904      6.62395         0.024339      0.016235      0.115461
      4.54409      3.39253      6.99071         0.013075      0.008057      0.002372
     -4.60373     -1.84092      8.14851        -0.004866     -0.004424      0.015521
     -1.87182     -0.25016      8.20104         0.005172      0.017173      0.002425
     -1.86736     -0.30663     11.36343        -0.005593      0.006696      0.000606
     -0.66579      5.03283      6.38803        -0.043793      0.035779      0.051629
     -0.60342      1.96058      6.47189         0.030790     -0.004610      0.007667
     -0.56354      1.96635      3.34134         0.054076     -0.025272     -0.014200
      0.73243     -1.93384      8.22381         0.020407      0.020791     -0.014502
      0.75687     -1.94245     11.43915         0.006696      0.000204      0.003993
      0.88002     -4.99891      8.30464        -0.019175     -0.011735     -0.012922
      2.09100      0.23722      3.41262         0.010654      0.096942      0.116694
      4.92753      1.87710      6.46600         0.001471     -0.008113      0.023320
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.35869444 eV

  ML energy  without entropy=     -320.35869444  ML energy(sigma->0) =     -320.35869444

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.48998718 E(eV): -.32035869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      343  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.74547   -13.43659   -13.90721     1.22046    -1.47856    -0.31751
  in kB     -29.36308   -26.75667   -27.69382     2.43033    -2.94429    -0.63227
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -29.363     -26.756     -27.694       2.430      -2.944      -0.632
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12567      0.22862      6.49073         0.030731      0.070052     -0.104187
      0.33770     -3.98988      4.79180        -0.152476      0.531196      0.064904
      1.05329     -2.72905      4.79413        -0.472199     -1.176589     -0.043064
      0.28789     -2.00105      5.13562         0.077247     -0.066022     -0.049588
      1.40069     -2.50591      3.76678        -0.052964     -0.169472      0.038686
      1.88301     -2.74354      5.52139        -0.122740     -0.170806     -0.010461
     -5.02524     -1.76212      9.71759         0.003964      0.024451      0.012335
     -4.20458     -3.37752      7.78798        -0.004664      0.006865     -0.007413
     -3.33920     -0.86203      7.87375        -0.010584      0.014260      0.007249
     -1.75616      0.13378      9.79165         0.016107      0.000122      0.000361
     -1.74328      1.34647      2.42627         0.008907      0.011326      0.003676
     -1.72119      1.12613      7.34918        -0.022846      0.034142      0.024593
     -1.04332      1.89625      4.89491         0.004234     -0.016408     -0.002875
     -0.79111      3.52035      6.96796        -0.042995     -0.000525      0.001741
     -0.74031     -1.34079      7.78326        -0.011693     -0.018453     -0.018448
     -0.52560     -1.04402     11.90061         0.005787      0.004844      0.001360
     -4.36890      2.01500      9.65625         0.581678      0.335793      0.018017
      0.72721     -3.49340      7.68351         0.025228      0.006268     -0.066559
      0.84646      5.56978      6.65761         0.002770     -0.012637     -0.003812
      0.77334      1.10612      3.06090         0.013870      0.029244     -0.121095
      0.87940     -1.86765      9.83229        -0.009262     -0.003118     -0.004640
      0.87827      1.43063      6.70461        -0.005058      0.027210      0.111025
      1.47960     -4.91858      9.80358         0.001324      0.010394     -0.003950
      1.92703     -1.15207      7.52762        -0.013019     -0.040020     -0.082684
      1.96838     -0.43904      4.85891         0.052282      0.366156      0.074666
     -2.08921      1.05986     12.22062         0.019471      0.033050     -0.033161
     -5.85267     -1.32713      7.24053         0.003374      0.008877      0.000923
     -1.75260      5.95086      7.17551        -0.026553     -0.054044      0.113734
     -0.58568     -5.67282      8.25796         0.007310      0.064564     -0.217117
      3.69895      0.89905      6.62401         0.024188      0.016163      0.115377
      4.54410      3.39253      6.99071         0.013076      0.008022      0.002371
     -4.60373     -1.84092      8.14851        -0.004850     -0.004257      0.015619
     -1.87182     -0.25015      8.20104         0.005097      0.017329      0.002419
     -1.86736     -0.30663     11.36343        -0.005638      0.006879      0.000528
     -0.66581      5.03284      6.38804        -0.043898      0.035808      0.051774
     -0.60341      1.96058      6.47190         0.030465     -0.004425      0.007942
     -0.56352      1.96634      3.34133         0.053918     -0.025089     -0.014249
      0.73244     -1.93383      8.22381         0.020289      0.020637     -0.014742
      0.75687     -1.94245     11.43916         0.006677      0.000286      0.003953
      0.88001     -4.99891      8.30463        -0.018871     -0.011294     -0.013389
      2.09100      0.23725      3.41266         0.010630      0.097153      0.114785
      4.92753      1.87710      6.46601         0.001685     -0.007932      0.023396
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.36070977 eV

  ML energy  without entropy=     -320.36070977  ML energy(sigma->0) =     -320.36070977

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.49134508 E(eV): -.32036071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      344  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.72776   -13.40306   -13.90419     1.24481    -1.47827    -0.31622
  in kB     -29.32781   -26.68989   -27.68782     2.47883    -2.94372    -0.62969
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -29.328     -26.690     -27.688       2.479      -2.944      -0.630
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12568      0.22864      6.49070         0.030746      0.070480     -0.102284
      0.33759     -3.98951      4.79184        -0.154591      0.519341      0.064388
      1.05296     -2.72987      4.79410        -0.460786     -1.153365     -0.042843
      0.28810     -2.00123      5.13548         0.076764     -0.065034     -0.049264
      1.40054     -2.50639      3.76689        -0.052007     -0.168905      0.037469
      1.88267     -2.74402      5.52136        -0.121233     -0.170587     -0.009537
     -5.02523     -1.76210      9.71759         0.003899      0.024471      0.012444
     -4.20458     -3.37751      7.78798        -0.004683      0.006838     -0.007349
     -3.33920     -0.86203      7.87375        -0.010535      0.014182      0.007226
     -1.75615      0.13378      9.79165         0.016140     -0.000031      0.000358
     -1.74327      1.34647      2.42627         0.008946      0.011285      0.003664
     -1.72120      1.12615      7.34920        -0.022694      0.034038      0.024470
     -1.04332      1.89625      4.89491         0.004464     -0.016535     -0.002877
     -0.79113      3.52035      6.96796        -0.043001     -0.000440      0.001636
     -0.74032     -1.34080      7.78325        -0.011734     -0.018317     -0.018346
     -0.52560     -1.04402     11.90061         0.005730      0.004860      0.001347
     -4.36860      2.01518      9.65626         0.571720      0.324769      0.017888
      0.72722     -3.49340      7.68347         0.025316      0.006321     -0.066222
      0.84646      5.56978      6.65761         0.002721     -0.012634     -0.003746
      0.77334      1.10614      3.06084         0.014005      0.029088     -0.120887
      0.87940     -1.86765      9.83228        -0.009230     -0.003105     -0.004695
      0.87827      1.43065      6.70467        -0.004942      0.027114      0.110945
      1.47960     -4.91858      9.80358         0.001081      0.010275     -0.003966
      1.92702     -1.15209      7.52758        -0.013051     -0.039867     -0.082942
      1.96841     -0.43885      4.85895         0.051261      0.362919      0.074347
     -2.08920      1.05988     12.22060         0.019538      0.032988     -0.033001
     -5.85267     -1.32712      7.24053         0.003370      0.008852      0.000919
     -1.75261      5.95084      7.17557        -0.026472     -0.054095      0.114115
     -0.58568     -5.67278      8.25785         0.006983      0.064256     -0.216731
      3.69896      0.89905      6.62407         0.024036      0.016091      0.115287
      4.54410      3.39254      6.99071         0.013076      0.007988      0.002371
     -4.60373     -1.84093      8.14852        -0.004833     -0.004088      0.015718
     -1.87182     -0.25015      8.20105         0.005023      0.017482      0.002412
     -1.86736     -0.30663     11.36343        -0.005682      0.007059      0.000451
     -0.66582      5.03285      6.38806        -0.044001      0.035835      0.051920
     -0.60340      1.96057      6.47190         0.030136     -0.004238      0.008220
     -0.56351      1.96633      3.34133         0.053756     -0.024903     -0.014298
      0.73244     -1.93383      8.22381         0.020167      0.020481     -0.014985
      0.75687     -1.94245     11.43916         0.006657      0.000369      0.003912
      0.88001     -4.99891      8.30463        -0.018563     -0.010847     -0.013859
      2.09100      0.23727      3.41269         0.010603      0.097358      0.112855
      4.92753      1.87710      6.46602         0.001901     -0.007747      0.023472
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.36268947 eV

  ML energy  without entropy=     -320.36268947  ML energy(sigma->0) =     -320.36268947

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.49270627 E(eV): -.32036269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      345  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.70994   -13.36939   -13.90115     1.26928    -1.47797    -0.31491
  in kB     -29.29232   -26.62284   -27.68176     2.52756    -2.94312    -0.62710
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -29.292     -26.622     -27.682       2.528      -2.943      -0.627
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12569      0.22866      6.49067         0.030758      0.070906     -0.100354
      0.33749     -3.98913      4.79189        -0.156659      0.507468      0.063870
      1.05263     -2.73069      4.79407        -0.449359     -1.130095     -0.042620
      0.28832     -2.00142      5.13534         0.076273     -0.064017     -0.048933
      1.40040     -2.50686      3.76700        -0.051029     -0.168308      0.036240
      1.88232     -2.74450      5.52134        -0.119698     -0.170343     -0.008607
     -5.02523     -1.76209      9.71760         0.003832      0.024492      0.012554
     -4.20458     -3.37751      7.78797        -0.004701      0.006810     -0.007284
     -3.33921     -0.86202      7.87376        -0.010485      0.014105      0.007204
     -1.75614      0.13378      9.79165         0.016170     -0.000183      0.000354
     -1.74327      1.34648      2.42627         0.008987      0.011243      0.003651
     -1.72122      1.12616      7.34921        -0.022541      0.033931      0.024346
     -1.04332      1.89624      4.89491         0.004699     -0.016663     -0.002879
     -0.79115      3.52035      6.96796        -0.043006     -0.000355      0.001529
     -0.74032     -1.34081      7.78324        -0.011774     -0.018179     -0.018243
     -0.52560     -1.04402     11.90061         0.005671      0.004875      0.001333
     -4.36829      2.01535      9.65627         0.561664      0.313653      0.017759
      0.72723     -3.49340      7.68344         0.025404      0.006374     -0.065878
      0.84646      5.56977      6.65760         0.002670     -0.012629     -0.003680
      0.77335      1.10615      3.06077         0.014139      0.028932     -0.120674
      0.87940     -1.86765      9.83228        -0.009196     -0.003092     -0.004751
      0.87827      1.43066      6.70473        -0.004826      0.027017      0.110861
      1.47960     -4.91857      9.80358         0.000832      0.010153     -0.003982
      1.92701     -1.15211      7.52754        -0.013084     -0.039710     -0.083197
      1.96844     -0.43866      4.85899         0.050240      0.359662      0.074018
     -2.08919      1.05990     12.22058         0.019604      0.032925     -0.032838
     -5.85267     -1.32712      7.24053         0.003366      0.008827      0.000915
     -1.75262      5.95081      7.17563        -0.026389     -0.054146      0.114491
     -0.58567     -5.67275      8.25773         0.006656      0.063946     -0.216334
      3.69898      0.89906      6.62413         0.023882      0.016018      0.115192
      4.54411      3.39254      6.99071         0.013077      0.007953      0.002370
     -4.60373     -1.84093      8.14852        -0.004816     -0.003917      0.015817
     -1.87181     -0.25014      8.20105         0.004949      0.017632      0.002402
     -1.86737     -0.30663     11.36343        -0.005723      0.007236      0.000375
     -0.66583      5.03286      6.38807        -0.044101      0.035860      0.052065
     -0.60339      1.96057      6.47190         0.029803     -0.004049      0.008500
     -0.56349      1.96633      3.34132         0.053590     -0.024712     -0.014347
      0.73245     -1.93382      8.22380         0.020044      0.020324     -0.015231
      0.75688     -1.94245     11.43916         0.006637      0.000453      0.003869
      0.88000     -4.99892      8.30462        -0.018249     -0.010393     -0.014332
      2.09101      0.23730      3.41273         0.010574      0.097558      0.110904
      4.92753      1.87709      6.46603         0.002119     -0.007560      0.023547
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.36463350 eV

  ML energy  without entropy=     -320.36463350  ML energy(sigma->0) =     -320.36463350

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.49407087 E(eV): -.32036463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      346  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.69200   -13.33559   -13.89808     1.29385    -1.47765    -0.31361
  in kB     -29.25661   -26.55555   -27.67565     2.57648    -2.94249    -0.62449
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -29.257     -26.555     -27.676       2.577      -2.942      -0.624
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12570      0.22868      6.49064         0.030766      0.071330     -0.098397
      0.33737     -3.98877      4.79193        -0.158677      0.495580      0.063350
      1.05230     -2.73151      4.79404        -0.437924     -1.106788     -0.042394
      0.28854     -2.00160      5.13520         0.075774     -0.062969     -0.048596
      1.40025     -2.50735      3.76711        -0.050028     -0.167681      0.034999
      1.88198     -2.74499      5.52131        -0.118135     -0.170072     -0.007672
     -5.02523     -1.76208      9.71761         0.003764      0.024515      0.012664
     -4.20459     -3.37751      7.78797        -0.004720      0.006783     -0.007217
     -3.33921     -0.86201      7.87376        -0.010435      0.014030      0.007183
     -1.75613      0.13378      9.79165         0.016198     -0.000335      0.000351
     -1.74326      1.34649      2.42627         0.009028      0.011199      0.003637
     -1.72123      1.12618      7.34922        -0.022387      0.033822      0.024221
     -1.04331      1.89623      4.89491         0.004937     -0.016791     -0.002880
     -0.79118      3.52035      6.96796        -0.043010     -0.000269      0.001420
     -0.74033     -1.34082      7.78323        -0.011815     -0.018039     -0.018137
     -0.52559     -1.04401     11.90062         0.005612      0.004891      0.001319
     -4.36799      2.01553      9.65628         0.551512      0.302447      0.017628
      0.72725     -3.49339      7.68340         0.025490      0.006425     -0.065529
      0.84646      5.56976      6.65760         0.002619     -0.012620     -0.003613
      0.77336      1.10617      3.06071         0.014272      0.028774     -0.120455
      0.87939     -1.86765      9.83228        -0.009161     -0.003078     -0.004809
      0.87826      1.43068      6.70479        -0.004709      0.026921      0.110772
      1.47960     -4.91856      9.80358         0.000578      0.010028     -0.003999
      1.92701     -1.15213      7.52749        -0.013116     -0.039549     -0.083448
      1.96846     -0.43846      4.85903         0.049220      0.356385      0.073678
     -2.08918      1.05991     12.22057         0.019670      0.032859     -0.032674
     -5.85267     -1.32711      7.24053         0.003361      0.008802      0.000912
     -1.75264      5.95078      7.17570        -0.026301     -0.054196      0.114862
     -0.58567     -5.67271      8.25762         0.006328      0.063634     -0.215929
      3.69899      0.89907      6.62419         0.023726      0.015945      0.115091
      4.54412      3.39254      6.99071         0.013077      0.007918      0.002369
     -4.60373     -1.84093      8.14853        -0.004798     -0.003745      0.015917
     -1.87181     -0.25014      8.20105         0.004875      0.017778      0.002390
     -1.86737     -0.30662     11.36343        -0.005763      0.007410      0.000300
     -0.66585      5.03287      6.38809        -0.044200      0.035881      0.052209
     -0.60338      1.96057      6.47190         0.029467     -0.003860      0.008781
     -0.56348      1.96632      3.34132         0.053420     -0.024518     -0.014396
      0.73246     -1.93381      8.22380         0.019917      0.020165     -0.015480
      0.75688     -1.94245     11.43916         0.006617      0.000540      0.003824
      0.88000     -4.99892      8.30462        -0.017930     -0.009934     -0.014808
      2.09101      0.23733      3.41276         0.010542      0.097750      0.108932
      4.92753      1.87709      6.46603         0.002338     -0.007371      0.023623
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.36654183 eV

  ML energy  without entropy=     -320.36654183  ML energy(sigma->0) =     -320.36654183

      MLFF:  cpu time      0.0098: real time      0.0151
     LOOP+:  cpu time      0.0098: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.49543896 E(eV): -.32036654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      347  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.67397   -13.30169   -13.89499     1.31851    -1.47732    -0.31229
  in kB     -29.22069   -26.48804   -27.66949     2.62559    -2.94183    -0.62188
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -29.221     -26.488     -27.669       2.626      -2.942      -0.622
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12571      0.22871      6.49060         0.030771      0.071754     -0.096413
      0.33726     -3.98840      4.79198        -0.160644      0.483683      0.062827
      1.05198     -2.73233      4.79401        -0.426485     -1.083455     -0.042166
      0.28876     -2.00179      5.13506         0.075269     -0.061892     -0.048253
      1.40010     -2.50784      3.76721        -0.049005     -0.167024      0.033748
      1.88163     -2.74549      5.52129        -0.116544     -0.169773     -0.006733
     -5.02523     -1.76206      9.71761         0.003696      0.024539      0.012776
     -4.20459     -3.37750      7.78797        -0.004739      0.006756     -0.007148
     -3.33922     -0.86200      7.87376        -0.010383      0.013955      0.007163
     -1.75612      0.13378      9.79165         0.016225     -0.000488      0.000347
     -1.74326      1.34649      2.42628         0.009069      0.011155      0.003623
     -1.72124      1.12620      7.34924        -0.022232      0.033711      0.024095
     -1.04331      1.89622      4.89491         0.005181     -0.016920     -0.002881
     -0.79120      3.52035      6.96796        -0.043013     -0.000183      0.001310
     -0.74034     -1.34083      7.78322        -0.011855     -0.017897     -0.018028
     -0.52559     -1.04401     11.90062         0.005552      0.004906      0.001304
     -4.36768      2.01570      9.65629         0.541267      0.291157      0.017496
      0.72726     -3.49339      7.68337         0.025576      0.006477     -0.065173
      0.84647      5.56976      6.65760         0.002566     -0.012609     -0.003546
      0.77337      1.10618      3.06064         0.014405      0.028616     -0.120230
      0.87939     -1.86765      9.83228        -0.009124     -0.003063     -0.004868
      0.87826      1.43069      6.70485        -0.004591      0.026825      0.110679
      1.47960     -4.91856      9.80357         0.000319      0.009899     -0.004018
      1.92700     -1.15215      7.52744        -0.013149     -0.039383     -0.083694
      1.96849     -0.43826      4.85907         0.048200      0.353089      0.073326
     -2.08917      1.05993     12.22055         0.019734      0.032790     -0.032507
     -5.85267     -1.32711      7.24054         0.003356      0.008776      0.000909
     -1.75265      5.95075      7.17576        -0.026211     -0.054245      0.115228
     -0.58567     -5.67268      8.25750         0.005999      0.063320     -0.215514
      3.69900      0.89908      6.62425         0.023568      0.015873      0.114985
      4.54413      3.39255      6.99071         0.013076      0.007883      0.002368
     -4.60373     -1.84093      8.14853        -0.004780     -0.003571      0.016018
     -1.87181     -0.25013      8.20105         0.004803      0.017921      0.002376
     -1.86737     -0.30662     11.36343        -0.005800      0.007581      0.000227
     -0.66586      5.03288      6.38811        -0.044296      0.035900      0.052353
     -0.60337      1.96057      6.47191         0.029128     -0.003668      0.009065
     -0.56346      1.96631      3.34131         0.053246     -0.024319     -0.014445
      0.73246     -1.93381      8.22379         0.019788      0.020006     -0.015732
      0.75688     -1.94245     11.43916         0.006596      0.000628      0.003778
      0.87999     -4.99892      8.30462        -0.017605     -0.009469     -0.015288
      2.09101      0.23736      3.41280         0.010507      0.097936      0.106939
      4.92753      1.87709      6.46604         0.002560     -0.007178      0.023698
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.36841444 eV

  ML energy  without entropy=     -320.36841444  ML energy(sigma->0) =     -320.36841444

      MLFF:  cpu time      0.0101: real time      0.0279
     LOOP+:  cpu time      0.0101: real time      0.0279

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.49681065 E(eV): -.32036841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      348  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.65584   -13.26770   -13.89188     1.34325    -1.47698    -0.31097
  in kB     -29.18458   -26.42035   -27.66329     2.67486    -2.94115    -0.61925
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -29.184     -26.420     -27.663       2.675      -2.941      -0.619
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12572      0.22873      6.49057         0.030771      0.072175     -0.094401
      0.33714     -3.98803      4.79203        -0.162559      0.471780      0.062302
      1.05165     -2.73315      4.79398        -0.415050     -1.060106     -0.041935
      0.28899     -2.00198      5.13492         0.074757     -0.060784     -0.047904
      1.39995     -2.50834      3.76731        -0.047960     -0.166336      0.032487
      1.88128     -2.74599      5.52127        -0.114925     -0.169447     -0.005792
     -5.02523     -1.76205      9.71762         0.003626      0.024565      0.012889
     -4.20459     -3.37750      7.78796        -0.004758      0.006728     -0.007077
     -3.33922     -0.86200      7.87377        -0.010331      0.013882      0.007143
     -1.75611      0.13378      9.79165         0.016249     -0.000640      0.000343
     -1.74325      1.34650      2.42628         0.009111      0.011110      0.003607
     -1.72125      1.12622      7.34925        -0.022076      0.033598      0.023967
     -1.04331      1.89621      4.89490         0.005429     -0.017049     -0.002881
     -0.79123      3.52035      6.96796        -0.043015     -0.000096      0.001198
     -0.74034     -1.34084      7.78321        -0.011895     -0.017753     -0.017918
     -0.52559     -1.04401     11.90062         0.005491      0.004921      0.001289
     -4.36738      2.01586      9.65630         0.530934      0.279787      0.017364
      0.72727     -3.49339      7.68333         0.025660      0.006528     -0.064812
      0.84647      5.56975      6.65760         0.002513     -0.012595     -0.003478
      0.77337      1.10620      3.06057         0.014536      0.028458     -0.119999
      0.87938     -1.86766      9.83227        -0.009087     -0.003047     -0.004928
      0.87826      1.43071      6.70491        -0.004473      0.026729      0.110581
      1.47960     -4.91855      9.80357         0.000053      0.009768     -0.004037
      1.92699     -1.15218      7.52740        -0.013181     -0.039214     -0.083935
      1.96852     -0.43807      4.85911         0.047182      0.349773      0.072962
     -2.08916      1.05995     12.22053         0.019798      0.032720     -0.032339
     -5.85266     -1.32710      7.24054         0.003352      0.008750      0.000906
     -1.75267      5.95072      7.17582        -0.026117     -0.054294      0.115589
     -0.58566     -5.67264      8.25738         0.005670      0.063003     -0.215089
      3.69902      0.89909      6.62432         0.023409      0.015800      0.114873
      4.54413      3.39255      6.99072         0.013075      0.007848      0.002367
     -4.60374     -1.84093      8.14854        -0.004762     -0.003395      0.016120
     -1.87181     -0.25013      8.20105         0.004731      0.018060      0.002360
     -1.86737     -0.30662     11.36343        -0.005835      0.007749      0.000155
     -0.66588      5.03289      6.38812        -0.044390      0.035917      0.052496
     -0.60336      1.96057      6.47191         0.028785     -0.003476      0.009350
     -0.56344      1.96630      3.34131         0.053068     -0.024116     -0.014494
      0.73247     -1.93380      8.22379         0.019656      0.019845     -0.015987
      0.75688     -1.94245     11.43916         0.006574      0.000719      0.003730
      0.87998     -4.99893      8.30461        -0.017275     -0.008998     -0.015770
      2.09101      0.23740      3.41283         0.010470      0.098116      0.104925
      4.92753      1.87709      6.46605         0.002784     -0.006983      0.023773
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.37025136 eV

  ML energy  without entropy=     -320.37025136  ML energy(sigma->0) =     -320.37025136

      MLFF:  cpu time      0.0103: real time      0.0141
     LOOP+:  cpu time      0.0103: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.49818604 E(eV): -.32037025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      349  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.63762   -13.23363   -13.88874     1.36807    -1.47662    -0.30965
  in kB     -29.14830   -26.35250   -27.65704     2.72428    -2.94044    -0.61662
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.72 kB
  Total+kin.   -29.148     -26.352     -27.657       2.724      -2.940      -0.617
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12573      0.22875      6.49054         0.030768      0.072595     -0.092362
      0.33702     -3.98767      4.79207        -0.164419      0.459876      0.061773
      1.05134     -2.73396      4.79395        -0.403622     -1.036751     -0.041702
      0.28922     -2.00216      5.13477         0.074239     -0.059646     -0.047550
      1.39981     -2.50884      3.76741        -0.046892     -0.165616      0.031217
      1.88093     -2.74651      5.52125        -0.113279     -0.169092     -0.004847
     -5.02522     -1.76204      9.71763         0.003555      0.024592      0.013003
     -4.20460     -3.37749      7.78796        -0.004777      0.006701     -0.007003
     -3.33923     -0.86199      7.87377        -0.010278      0.013811      0.007125
     -1.75610      0.13378      9.79165         0.016271     -0.000791      0.000339
     -1.74325      1.34651      2.42628         0.009154      0.011064      0.003591
     -1.72127      1.12624      7.34926        -0.021920      0.033482      0.023839
     -1.04331      1.89620      4.89490         0.005683     -0.017179     -0.002880
     -0.79125      3.52035      6.96796        -0.043016     -0.000010      0.001084
     -0.74035     -1.34085      7.78320        -0.011935     -0.017607     -0.017805
     -0.52558     -1.04400     11.90062         0.005429      0.004937      0.001274
     -4.36707      2.01602      9.65631         0.520516      0.268343      0.017231
      0.72729     -3.49338      7.68329         0.025744      0.006578     -0.064444
      0.84647      5.56974      6.65760         0.002458     -0.012578     -0.003410
      0.77338      1.10622      3.06051         0.014667      0.028299     -0.119762
      0.87937     -1.86766      9.83227        -0.009048     -0.003031     -0.004990
      0.87826      1.43072      6.70497        -0.004354      0.026634      0.110478
      1.47960     -4.91855      9.80357        -0.000218      0.009633     -0.004058
      1.92698     -1.15220      7.52735        -0.013214     -0.039041     -0.084171
      1.96855     -0.43787      4.85915         0.046164      0.346438      0.072586
     -2.08915      1.05997     12.22051         0.019861      0.032646     -0.032168
     -5.85266     -1.32710      7.24054         0.003347      0.008723      0.000903
     -1.75268      5.95069      7.17589        -0.026019     -0.054343      0.115943
     -0.58566     -5.67261      8.25726         0.005341      0.062684     -0.214655
      3.69903      0.89910      6.62438         0.023249      0.015728      0.114755
      4.54414      3.39256      6.99072         0.013074      0.007813      0.002365
     -4.60374     -1.84093      8.14854        -0.004743     -0.003218      0.016222
     -1.87181     -0.25012      8.20105         0.004659      0.018196      0.002341
     -1.86737     -0.30662     11.36343        -0.005867      0.007913      0.000085
     -0.66589      5.03290      6.38814        -0.044481      0.035930      0.052639
     -0.60336      1.96057      6.47191         0.028438     -0.003282      0.009637
     -0.56342      1.96630      3.34131         0.052887     -0.023909     -0.014543
      0.73248     -1.93380      8.22378         0.019522      0.019682     -0.016246
      0.75688     -1.94245     11.43916         0.006552      0.000811      0.003681
      0.87998     -4.99893      8.30461        -0.016939     -0.008520     -0.016255
      2.09102      0.23743      3.41287         0.010430      0.098288      0.102891
      4.92754      1.87708      6.46606         0.003010     -0.006785      0.023847
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.37205263 eV

  ML energy  without entropy=     -320.37205263  ML energy(sigma->0) =     -320.37205263

      MLFF:  cpu time      0.0099: real time      0.0545
     LOOP+:  cpu time      0.0099: real time      0.0545

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.49956524 E(eV): -.32037205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      350  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.61931   -13.19949   -13.88558     1.39295    -1.47625    -0.30832
  in kB     -29.11186   -26.28452   -27.65076     2.77382    -2.93969    -0.61397
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -29.112     -26.284     -27.651       2.774      -2.940      -0.614
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12574      0.22878      6.49051         0.030761      0.073013     -0.090294
      0.33689     -3.98731      4.79212        -0.166222      0.447977      0.061242
      1.05102     -2.73477      4.79392        -0.392208     -1.013401     -0.041466
      0.28945     -2.00235      5.13462         0.073714     -0.058477     -0.047191
      1.39966     -2.50936      3.76751        -0.045801     -0.164864      0.029939
      1.88057     -2.74703      5.52123        -0.111605     -0.168708     -0.003901
     -5.02522     -1.76202      9.71764         0.003483      0.024620      0.013118
     -4.20460     -3.37749      7.78795        -0.004796      0.006675     -0.006928
     -3.33924     -0.86198      7.87378        -0.010224      0.013741      0.007108
     -1.75609      0.13378      9.79165         0.016290     -0.000943      0.000334
     -1.74324      1.34651      2.42628         0.009197      0.011017      0.003573
     -1.72128      1.12626      7.34928        -0.021763      0.033364      0.023710
     -1.04330      1.89619      4.89490         0.005941     -0.017310     -0.002879
     -0.79128      3.52035      6.96796        -0.043016      0.000077      0.000968
     -0.74036     -1.34086      7.78319        -0.011974     -0.017458     -0.017690
     -0.52558     -1.04400     11.90062         0.005366      0.004952      0.001259
     -4.36677      2.01618      9.65632         0.510017      0.256829      0.017098
      0.72730     -3.49338      7.68326         0.025826      0.006628     -0.064070
      0.84647      5.56973      6.65759         0.002402     -0.012558     -0.003341
      0.77339      1.10623      3.06044         0.014796      0.028140     -0.119519
      0.87937     -1.86766      9.83227        -0.009007     -0.003015     -0.005053
      0.87825      1.43074      6.70504        -0.004234      0.026539      0.110371
      1.47960     -4.91854      9.80357        -0.000495      0.009496     -0.004079
      1.92698     -1.15222      7.52730        -0.013246     -0.038863     -0.084403
      1.96857     -0.43766      4.85920         0.045148      0.343084      0.072198
     -2.08914      1.05999     12.22049         0.019923      0.032570     -0.031995
     -5.85266     -1.32709      7.24054         0.003341      0.008696      0.000901
     -1.75270      5.95066      7.17596        -0.025917     -0.054391      0.116291
     -0.58566     -5.67257      8.25713         0.005012      0.062364     -0.214210
      3.69904      0.89911      6.62445         0.023087      0.015655      0.114631
      4.54415      3.39256      6.99072         0.013072      0.007777      0.002363
     -4.60374     -1.84093      8.14855        -0.004724     -0.003039      0.016325
     -1.87181     -0.25011      8.20105         0.004588      0.018328      0.002321
     -1.86738     -0.30661     11.36343        -0.005897      0.008074      0.000016
     -0.66590      5.03292      6.38816        -0.044569      0.035941      0.052780
     -0.60335      1.96057      6.47191         0.028089     -0.003087      0.009925
     -0.56341      1.96629      3.34130         0.052701     -0.023697     -0.014592
      0.73248     -1.93379      8.22378         0.019384      0.019519     -0.016507
      0.75689     -1.94245     11.43916         0.006530      0.000905      0.003630
      0.87997     -4.99893      8.30460        -0.016598     -0.008037     -0.016743
      2.09102      0.23746      3.41290         0.010388      0.098453      0.100835
      4.92754      1.87708      6.46606         0.003238     -0.006584      0.023922
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.37381829 eV

  ML energy  without entropy=     -320.37381829  ML energy(sigma->0) =     -320.37381829

      MLFF:  cpu time      0.0098: real time      0.0550
     LOOP+:  cpu time      0.0098: real time      0.0550

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.50094837 E(eV): -.32037382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      351  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.60094   -13.16531   -13.88241     1.41788    -1.47586    -0.30699
  in kB     -29.07527   -26.21645   -27.64444     2.82346    -2.93892    -0.61132
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.65 kB
  Total+kin.   -29.075     -26.216     -27.644       2.824      -2.939      -0.611
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12575      0.22881      6.49048         0.030750      0.073429     -0.088198
      0.33676     -3.98696      4.79217        -0.167968      0.436086      0.060708
      1.05071     -2.73557      4.79388        -0.380815     -0.990070     -0.041226
      0.28968     -2.00253      5.13447         0.073184     -0.057279     -0.046826
      1.39951     -2.50988      3.76761        -0.044687     -0.164079      0.028654
      1.88022     -2.74756      5.52122        -0.109905     -0.168293     -0.002954
     -5.02522     -1.76201      9.71764         0.003410      0.024650      0.013234
     -4.20460     -3.37749      7.78795        -0.004814      0.006648     -0.006851
     -3.33924     -0.86197      7.87378        -0.010170      0.013672      0.007091
     -1.75608      0.13378      9.79165         0.016308     -0.001094      0.000330
     -1.74324      1.34652      2.42628         0.009241      0.010969      0.003555
     -1.72129      1.12628      7.34929        -0.021605      0.033244      0.023580
     -1.04330      1.89618      4.89490         0.006205     -0.017441     -0.002877
     -0.79130      3.52035      6.96797        -0.043015      0.000165      0.000851
     -0.74036     -1.34087      7.78318        -0.012013     -0.017308     -0.017573
     -0.52558     -1.04400     11.90062         0.005303      0.004967      0.001243
     -4.36646      2.01634      9.65633         0.499441      0.245252      0.016966
      0.72732     -3.49337      7.68322         0.025906      0.006678     -0.063689
      0.84647      5.56973      6.65759         0.002345     -0.012534     -0.003272
      0.77340      1.10625      3.06037         0.014924      0.027981     -0.119269
      0.87936     -1.86766      9.83227        -0.008965     -0.002998     -0.005117
      0.87825      1.43075      6.70510        -0.004115      0.026445      0.110258
      1.47960     -4.91854      9.80356        -0.000778      0.009354     -0.004102
      1.92697     -1.15224      7.52725        -0.013279     -0.038682     -0.084628
      1.96860     -0.43746      4.85924         0.044134      0.339710      0.071797
     -2.08912      1.06001     12.22047         0.019984      0.032491     -0.031821
     -5.85266     -1.32709      7.24054         0.003336      0.008669      0.000899
     -1.75271      5.95062      7.17602        -0.025812     -0.054439      0.116632
     -0.58565     -5.67254      8.25700         0.004683      0.062041     -0.213756
      3.69906      0.89912      6.62452         0.022923      0.015583      0.114500
      4.54416      3.39257      6.99072         0.013070      0.007742      0.002361
     -4.60374     -1.84093      8.14855        -0.004704     -0.002859      0.016429
     -1.87181     -0.25011      8.20105         0.004518      0.018455      0.002297
     -1.86738     -0.30661     11.36343        -0.005924      0.008230     -0.000051
     -0.66592      5.03293      6.38817        -0.044654      0.035948      0.052921
     -0.60334      1.96057      6.47192         0.027736     -0.002890      0.010215
     -0.56339      1.96628      3.34130         0.052511     -0.023481     -0.014641
      0.73249     -1.93378      8.22377         0.019244      0.019354     -0.016772
      0.75689     -1.94245     11.43916         0.006507      0.001001      0.003577
      0.87997     -4.99894      8.30459        -0.016251     -0.007547     -0.017234
      2.09103      0.23749      3.41293         0.010342      0.098610      0.098759
      4.92754      1.87708      6.46607         0.003468     -0.006380      0.023995
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.37554843 eV

  ML energy  without entropy=     -320.37554843  ML energy(sigma->0) =     -320.37554843

      MLFF:  cpu time      0.0099: real time      0.0170
     LOOP+:  cpu time      0.0099: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.50233554 E(eV): -.32037555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      352  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.58250   -13.13110   -13.87922     1.44284    -1.47546    -0.30565
  in kB     -29.03856   -26.14833   -27.63810     2.87318    -2.93812    -0.60866
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.61 kB
  Total+kin.   -29.038     -26.148     -27.638       2.873      -2.938      -0.609
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12576      0.22883      6.49044         0.030735      0.073843     -0.086073
      0.33663     -3.98660      4.79222        -0.169653      0.424210      0.060170
      1.05040     -2.73637      4.79385        -0.369449     -0.966768     -0.040984
      0.28991     -2.00272      5.13432         0.072648     -0.056050     -0.046455
      1.39937     -2.51040      3.76770        -0.043551     -0.163262      0.027362
      1.87987     -2.74810      5.52120        -0.108178     -0.167848     -0.002007
     -5.02522     -1.76199      9.71765         0.003336      0.024682      0.013351
     -4.20460     -3.37748      7.78795        -0.004833      0.006621     -0.006771
     -3.33925     -0.86196      7.87378        -0.010114      0.013604      0.007075
     -1.75607      0.13378      9.79165         0.016323     -0.001245      0.000325
     -1.74323      1.34653      2.42629         0.009286      0.010919      0.003536
     -1.72131      1.12630      7.34931        -0.021446      0.033121      0.023449
     -1.04330      1.89617      4.89490         0.006474     -0.017573     -0.002874
     -0.79133      3.52035      6.96797        -0.043012      0.000252      0.000732
     -0.74037     -1.34088      7.78317        -0.012051     -0.017155     -0.017453
     -0.52558     -1.04400     11.90062         0.005238      0.004982      0.001227
     -4.36616      2.01649      9.65634         0.488792      0.233618      0.016833
      0.72733     -3.49337      7.68318         0.025986      0.006726     -0.063303
      0.84647      5.56972      6.65759         0.002287     -0.012507     -0.003202
      0.77341      1.10626      3.06029         0.015050      0.027822     -0.119014
      0.87936     -1.86766      9.83226        -0.008921     -0.002980     -0.005183
      0.87825      1.43077      6.70517        -0.003995      0.026351      0.110141
      1.47960     -4.91853      9.80356        -0.001067      0.009210     -0.004125
      1.92696     -1.15227      7.52720        -0.013311     -0.038496     -0.084848
      1.96863     -0.43726      4.85928         0.043121      0.336317      0.071383
     -2.08911      1.06003     12.22045         0.020044      0.032410     -0.031644
     -5.85266     -1.32708      7.24054         0.003330      0.008640      0.000898
     -1.75273      5.95059      7.17609        -0.025703     -0.054486      0.116966
     -0.58565     -5.67250      8.25688         0.004355      0.061716     -0.213291
      3.69907      0.89913      6.62459         0.022759      0.015511      0.114364
      4.54416      3.39257      6.99072         0.013068      0.007707      0.002359
     -4.60374     -1.84093      8.14856        -0.004683     -0.002676      0.016534
     -1.87180     -0.25010      8.20105         0.004449      0.018578      0.002272
     -1.86738     -0.30661     11.36343        -0.005949      0.008383     -0.000116
     -0.66593      5.03294      6.38819        -0.044736      0.035952      0.053061
     -0.60333      1.96057      6.47192         0.027379     -0.002692      0.010507
     -0.56337      1.96627      3.34129         0.052317     -0.023260     -0.014689
      0.73250     -1.93378      8.22377         0.019101      0.019188     -0.017039
      0.75689     -1.94245     11.43917         0.006483      0.001099      0.003523
      0.87996     -4.99894      8.30459        -0.015898     -0.007052     -0.017727
      2.09103      0.23753      3.41297         0.010294      0.098760      0.096663
      4.92754      1.87708      6.46608         0.003699     -0.006173      0.024069
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.37724317 eV

  ML energy  without entropy=     -320.37724317  ML energy(sigma->0) =     -320.37724317

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.50372686 E(eV): -.32037724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      353  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.56401   -13.09688   -13.87603     1.46783    -1.47504    -0.30432
  in kB     -29.00173   -26.08019   -27.63173     2.92294    -2.93728    -0.60599
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.57 kB
  Total+kin.   -29.002     -26.080     -27.632       2.923      -2.937      -0.606
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12577      0.22886      6.49041         0.030715      0.074254     -0.083920
      0.33649     -3.98625      4.79227        -0.171277      0.412353      0.059629
      1.05009     -2.73717      4.79382        -0.358117     -0.943509     -0.040739
      0.29015     -2.00290      5.13417         0.072108     -0.054791     -0.046080
      1.39922     -2.51094      3.76779        -0.042392     -0.162411      0.026066
      1.87951     -2.74865      5.52120        -0.106426     -0.167370     -0.001061
     -5.02522     -1.76198      9.71766         0.003260      0.024715      0.013470
     -4.20461     -3.37748      7.78794        -0.004852      0.006595     -0.006689
     -3.33925     -0.86196      7.87379        -0.010057      0.013538      0.007061
     -1.75606      0.13378      9.79165         0.016335     -0.001396      0.000320
     -1.74322      1.34653      2.42629         0.009331      0.010869      0.003515
     -1.72132      1.12632      7.34932        -0.021287      0.032996      0.023318
     -1.04329      1.89616      4.89490         0.006748     -0.017706     -0.002871
     -0.79135      3.52035      6.96797        -0.043009      0.000340      0.000611
     -0.74038     -1.34089      7.78315        -0.012088     -0.017000     -0.017331
     -0.52557     -1.04399     11.90062         0.005173      0.004998      0.001210
     -4.36586      2.01663      9.65635         0.478076      0.221934      0.016701
      0.72735     -3.49337      7.68314         0.026064      0.006775     -0.062910
      0.84647      5.56971      6.65759         0.002228     -0.012477     -0.003132
      0.77342      1.10628      3.06022         0.015174      0.027663     -0.118752
      0.87935     -1.86767      9.83226        -0.008876     -0.002961     -0.005251
      0.87825      1.43078      6.70523        -0.003875      0.026258      0.110018
      1.47960     -4.91852      9.80356        -0.001363      0.009062     -0.004150
      1.92695     -1.15229      7.52715        -0.013344     -0.038307     -0.085063
      1.96865     -0.43705      4.85933         0.042110      0.332906      0.070956
     -2.08910      1.06005     12.22044         0.020103      0.032326     -0.031466
     -5.85265     -1.32708      7.24054         0.003324      0.008612      0.000897
     -1.75274      5.95056      7.17617        -0.025590     -0.054534      0.117293
     -0.58565     -5.67246      8.25675         0.004027      0.061390     -0.212815
      3.69908      0.89914      6.62466         0.022592      0.015440      0.114221
      4.54417      3.39258      6.99072         0.013065      0.007673      0.002356
     -4.60374     -1.84094      8.14856        -0.004663     -0.002492      0.016640
     -1.87180     -0.25010      8.20105         0.004381      0.018696      0.002244
     -1.86738     -0.30661     11.36343        -0.005971      0.008531     -0.000180
     -0.66595      5.03295      6.38821        -0.044814      0.035953      0.053199
     -0.60332      1.96056      6.47193         0.027019     -0.002493      0.010801
     -0.56335      1.96626      3.34129         0.052118     -0.023035     -0.014738
      0.73250     -1.93377      8.22376         0.018955      0.019021     -0.017310
      0.75689     -1.94245     11.43917         0.006460      0.001199      0.003466
      0.87996     -4.99894      8.30458        -0.015540     -0.006550     -0.018223
      2.09103      0.23756      3.41300         0.010242      0.098901      0.094547
      4.92754      1.87708      6.46609         0.003932     -0.005964      0.024142
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.37890264 eV

  ML energy  without entropy=     -320.37890264  ML energy(sigma->0) =     -320.37890264

      MLFF:  cpu time      0.0109: real time      0.0125
     LOOP+:  cpu time      0.0109: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.50512247 E(eV): -.32037890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      354  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.54547   -13.06266   -13.87280     1.49283    -1.47462    -0.30296
  in kB     -28.96480   -26.01205   -27.62530     2.97272    -2.93644    -0.60329
  external pressure =      -27.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.53 kB
  Total+kin.   -28.965     -26.012     -27.625       2.973      -2.936      -0.603
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12578      0.22889      6.49038         0.030692      0.074664     -0.081738
      0.33635     -3.98590      4.79232        -0.172838      0.400520      0.059084
      1.04979     -2.73797      4.79378        -0.346825     -0.920306     -0.040491
      0.29039     -2.00309      5.13402         0.071563     -0.053503     -0.045701
      1.39908     -2.51148      3.76788        -0.041208     -0.161529      0.024769
      1.87915     -2.74921      5.52119        -0.104649     -0.166860     -0.000117
     -5.02521     -1.76196      9.71767         0.003184      0.024750      0.013589
     -4.20461     -3.37747      7.78794        -0.004871      0.006570     -0.006605
     -3.33926     -0.86195      7.87379        -0.010000      0.013474      0.007047
     -1.75605      0.13377      9.79165         0.016345     -0.001546      0.000314
     -1.74322      1.34654      2.42629         0.009377      0.010817      0.003494
     -1.72133      1.12634      7.34933        -0.021127      0.032868      0.023185
     -1.04329      1.89615      4.89489         0.007028     -0.017839     -0.002866
     -0.79138      3.52035      6.96797        -0.043004      0.000427      0.000488
     -0.74039     -1.34090      7.78314        -0.012125     -0.016843     -0.017207
     -0.52557     -1.04399     11.90062         0.005107      0.005012      0.001194
     -4.36556      2.01678      9.65636         0.467298      0.210206      0.016570
      0.72737     -3.49336      7.68310         0.026141      0.006823     -0.062511
      0.84648      5.56970      6.65759         0.002167     -0.012443     -0.003061
      0.77343      1.10630      3.06015         0.015296      0.027504     -0.118483
      0.87935     -1.86767      9.83226        -0.008830     -0.002942     -0.005320
      0.87824      1.43080      6.70530        -0.003754      0.026166      0.109891
      1.47960     -4.91852      9.80356        -0.001666      0.008910     -0.004176
      1.92694     -1.15231      7.52710        -0.013377     -0.038113     -0.085270
      1.96868     -0.43684      4.85937         0.041101      0.329477      0.070515
     -2.08909      1.06007     12.22042         0.020160      0.032241     -0.031289
     -5.85265     -1.32707      7.24054         0.003318      0.008583      0.000896
     -1.75276      5.95052      7.17624        -0.025472     -0.054582      0.117612
     -0.58565     -5.67242      8.25661         0.003700      0.061062     -0.212329
      3.69910      0.89914      6.62473         0.022425      0.015369      0.114071
      4.54418      3.39258      6.99072         0.013062      0.007638      0.002353
     -4.60375     -1.84094      8.14857        -0.004641     -0.002306      0.016746
     -1.87180     -0.25009      8.20105         0.004313      0.018810      0.002213
     -1.86738     -0.30660     11.36343        -0.005991      0.008675     -0.000242
     -0.66597      5.03296      6.38823        -0.044888      0.035951      0.053336
     -0.60331      1.96056      6.47193         0.026657     -0.002293      0.011095
     -0.56333      1.96626      3.34128         0.051915     -0.022805     -0.014786
      0.73251     -1.93376      8.22375         0.018806      0.018853     -0.017585
      0.75690     -1.94245     11.43917         0.006435      0.001301      0.003407
      0.87995     -4.99894      8.30458        -0.015177     -0.006043     -0.018721
      2.09104      0.23760      3.41304         0.010188      0.099034      0.092411
      4.92754      1.87707      6.46610         0.004168     -0.005751      0.024214
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.38052701 eV

  ML energy  without entropy=     -320.38052701  ML energy(sigma->0) =     -320.38052701

      MLFF:  cpu time      0.0111: real time      0.0124
     LOOP+:  cpu time      0.0111: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.50652249 E(eV): -.32038053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      355  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.52689   -13.02850   -13.86959     1.51783    -1.47417    -0.30162
  in kB     -28.92782   -25.94403   -27.61890     3.02250    -2.93556    -0.60062
  external pressure =      -27.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.50 kB
  Total+kin.   -28.928     -25.944     -27.619       3.023      -2.936      -0.601
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12579      0.22891      6.49035         0.030663      0.075070     -0.079527
      0.33620     -3.98556      4.79237        -0.174333      0.388715      0.058535
      1.04949     -2.73876      4.79375        -0.335581     -0.897172     -0.040239
      0.29064     -2.00327      5.13386         0.071014     -0.052185     -0.045317
      1.39894     -2.51203      3.76797        -0.040004     -0.160610      0.023466
      1.87879     -2.74978      5.52119        -0.102847     -0.166316      0.000824
     -5.02521     -1.76195      9.71768         0.003106      0.024787      0.013709
     -4.20461     -3.37747      7.78793        -0.004890      0.006544     -0.006518
     -3.33927     -0.86194      7.87380        -0.009942      0.013411      0.007035
     -1.75604      0.13377      9.79165         0.016353     -0.001695      0.000309
     -1.74321      1.34655      2.42629         0.009424      0.010764      0.003471
     -1.72135      1.12636      7.34935        -0.020966      0.032738      0.023051
     -1.04328      1.89614      4.89489         0.007314     -0.017973     -0.002861
     -0.79141      3.52035      6.96797        -0.042999      0.000515      0.000363
     -0.74039     -1.34091      7.78313        -0.012161     -0.016684     -0.017081
     -0.52557     -1.04399     11.90062         0.005040      0.005027      0.001177
     -4.36525      2.01691      9.65637         0.456463      0.198442      0.016441
      0.72738     -3.49336      7.68306         0.026216      0.006871     -0.062106
      0.84648      5.56970      6.65758         0.002105     -0.012406     -0.002989
      0.77344      1.10632      3.06007         0.015417      0.027345     -0.118208
      0.87934     -1.86767      9.83225        -0.008781     -0.002922     -0.005390
      0.87824      1.43082      6.70537        -0.003634      0.026075      0.109758
      1.47960     -4.91851      9.80355        -0.001975      0.008754     -0.004203
      1.92694     -1.15234      7.52704        -0.013411     -0.037915     -0.085471
      1.96871     -0.43663      4.85942         0.040095      0.326029      0.070059
     -2.08907      1.06009     12.22040         0.020217      0.032151     -0.031106
     -5.85265     -1.32706      7.24054         0.003311      0.008553      0.000896
     -1.75278      5.95049      7.17631        -0.025351     -0.054629      0.117922
     -0.58564     -5.67238      8.25648         0.003374      0.060733     -0.211831
      3.69911      0.89915      6.62480         0.022257      0.015299      0.113915
      4.54419      3.39259      6.99073         0.013058      0.007603      0.002350
     -4.60375     -1.84094      8.14858        -0.004620     -0.002119      0.016853
     -1.87180     -0.25008      8.20105         0.004246      0.018919      0.002180
     -1.86739     -0.30660     11.36343        -0.006007      0.008815     -0.000302
     -0.66598      5.03298      6.38825        -0.044959      0.035945      0.053472
     -0.60330      1.96056      6.47193         0.026291     -0.002092      0.011392
     -0.56332      1.96625      3.34127         0.051708     -0.022568     -0.014833
      0.73252     -1.93375      8.22375         0.018653      0.018684     -0.017862
      0.75690     -1.94245     11.43917         0.006411      0.001406      0.003347
      0.87995     -4.99895      8.30457        -0.014808     -0.005530     -0.019222
      2.09104      0.23763      3.41307         0.010130      0.099158      0.090255
      4.92754      1.87707      6.46610         0.004404     -0.005536      0.024286
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.38211648 eV

  ML energy  without entropy=     -320.38211648  ML energy(sigma->0) =     -320.38211648

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.50792706 E(eV): -.32038212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      356  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.50830   -12.99438   -13.86637     1.54281    -1.47371    -0.30027
  in kB     -28.89079   -25.87608   -27.61250     3.07225    -2.93463    -0.59793
  external pressure =      -27.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.46 kB
  Total+kin.   -28.891     -25.876     -27.612       3.072      -2.935      -0.598
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12581      0.22894      6.49032         0.030630      0.075475     -0.077287
      0.33605     -3.98522      4.79242        -0.175761      0.376950      0.057981
      1.04920     -2.73954      4.79371        -0.324393     -0.874123     -0.039983
      0.29088     -2.00346      5.13370         0.070461     -0.050839     -0.044928
      1.39880     -2.51259      3.76805        -0.038777     -0.159657      0.022161
      1.87843     -2.75035      5.52119        -0.101021     -0.165738      0.001761
     -5.02521     -1.76193      9.71769         0.003026      0.024825      0.013830
     -4.20462     -3.37747      7.78793        -0.004909      0.006520     -0.006428
     -3.33927     -0.86193      7.87380        -0.009883      0.013350      0.007023
     -1.75603      0.13377      9.79165         0.016358     -0.001845      0.000303
     -1.74321      1.34655      2.42629         0.009472      0.010710      0.003448
     -1.72136      1.12638      7.34936        -0.020805      0.032606      0.022917
     -1.04328      1.89612      4.89489         0.007605     -0.018107     -0.002855
     -0.79143      3.52035      6.96797        -0.042992      0.000603      0.000237
     -0.74040     -1.34093      7.78312        -0.012197     -0.016523     -0.016952
     -0.52556     -1.04398     11.90062         0.004972      0.005042      0.001159
     -4.36495      2.01705      9.65638         0.445577      0.186649      0.016313
      0.72740     -3.49335      7.68302         0.026290      0.006918     -0.061695
      0.84648      5.56969      6.65758         0.002042     -0.012364     -0.002917
      0.77345      1.10633      3.05999         0.015535      0.027187     -0.117926
      0.87934     -1.86767      9.83225        -0.008731     -0.002901     -0.005463
      0.87824      1.43083      6.70544        -0.003514      0.025985      0.109619
      1.47960     -4.91851      9.80355        -0.002291      0.008595     -0.004231
      1.92693     -1.15236      7.52699        -0.013444     -0.037713     -0.085665
      1.96873     -0.43642      4.85946         0.039091      0.322563      0.069589
     -2.08906      1.06011     12.22038         0.020273      0.032058     -0.030922
     -5.85265     -1.32706      7.24054         0.003304      0.008523      0.000896
     -1.75279      5.95045      7.17639        -0.025226     -0.054677      0.118224
     -0.58564     -5.67234      8.25634         0.003049      0.060402     -0.211323
      3.69913      0.89916      6.62487         0.022087      0.015229      0.113752
      4.54420      3.39259      6.99073         0.013054      0.007569      0.002346
     -4.60375     -1.84094      8.14858        -0.004597     -0.001929      0.016962
     -1.87180     -0.25008      8.20105         0.004180      0.019023      0.002144
     -1.86739     -0.30660     11.36343        -0.006020      0.008949     -0.000360
     -0.66600      5.03299      6.38827        -0.045026      0.035935      0.053605
     -0.60329      1.96056      6.47194         0.025921     -0.001890      0.011689
     -0.56330      1.96624      3.34127         0.051497     -0.022328     -0.014881
      0.73252     -1.93375      8.22374         0.018498      0.018514     -0.018143
      0.75690     -1.94245     11.43917         0.006386      0.001512      0.003284
      0.87994     -4.99895      8.30456        -0.014433     -0.005011     -0.019725
      2.09104      0.23767      3.41310         0.010070      0.099273      0.088081
      4.92754      1.87707      6.46611         0.004643     -0.005318      0.024357
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.38367126 eV

  ML energy  without entropy=     -320.38367126  ML energy(sigma->0) =     -320.38367126

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.50933630 E(eV): -.32038367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      357  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.48969   -12.96033   -13.86316     1.56776    -1.47322    -0.29892
  in kB     -28.85373   -25.80828   -27.60610     3.12194    -2.93367    -0.59525
  external pressure =      -27.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.42 kB
  Total+kin.   -28.854     -25.808     -27.606       3.122      -2.934      -0.595
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12582      0.22897      6.49029         0.030592      0.075876     -0.075018
      0.33590     -3.98488      4.79247        -0.177121      0.365226      0.057424
      1.04890     -2.74033      4.79368        -0.313268     -0.851173     -0.039725
      0.29113     -2.00364      5.13354         0.069906     -0.049463     -0.044536
      1.39866     -2.51315      3.76813        -0.037528     -0.158669      0.020857
      1.87807     -2.75094      5.52120        -0.099173     -0.165125      0.002693
     -5.02521     -1.76191      9.71769         0.002946      0.024865      0.013952
     -4.20462     -3.37746      7.78792        -0.004928      0.006495     -0.006337
     -3.33928     -0.86192      7.87381        -0.009823      0.013290      0.007013
     -1.75602      0.13377      9.79165         0.016361     -0.001993      0.000296
     -1.74320      1.34656      2.42630         0.009520      0.010655      0.003423
     -1.72137      1.12640      7.34938        -0.020644      0.032471      0.022782
     -1.04327      1.89611      4.89489         0.007903     -0.018243     -0.002848
     -0.79146      3.52035      6.96797        -0.042985      0.000691      0.000109
     -0.74041     -1.34094      7.78311        -0.012231     -0.016360     -0.016822
     -0.52556     -1.04398     11.90062         0.004903      0.005056      0.001142
     -4.36466      2.01718      9.65639         0.434647      0.174838      0.016187
      0.72742     -3.49335      7.68298         0.026362      0.006965     -0.061277
      0.84648      5.56968      6.65758         0.001977     -0.012319     -0.002844
      0.77346      1.10635      3.05992         0.015650      0.027029     -0.117638
      0.87933     -1.86767      9.83225        -0.008679     -0.002880     -0.005537
      0.87824      1.43085      6.70552        -0.003394      0.025896      0.109476
      1.47960     -4.91850      9.80355        -0.002614      0.008432     -0.004260
      1.92692     -1.15239      7.52693        -0.013478     -0.037507     -0.085852
      1.96876     -0.43620      4.85951         0.038091      0.319080      0.069104
     -2.08905      1.06013     12.22035         0.020328      0.031962     -0.030735
     -5.85265     -1.32705      7.24054         0.003297      0.008492      0.000897
     -1.75281      5.95042      7.17647        -0.025096     -0.054725      0.118516
     -0.58564     -5.67230      8.25620         0.002726      0.060070     -0.210803
      3.69914      0.89917      6.62495         0.021917      0.015160      0.113582
      4.54421      3.39260      6.99073         0.013050      0.007535      0.002343
     -4.60375     -1.84094      8.14859        -0.004575     -0.001738      0.017071
     -1.87180     -0.25007      8.20106         0.004115      0.019121      0.002105
     -1.86739     -0.30659     11.36343        -0.006031      0.009079     -0.000415
     -0.66602      5.03300      6.38829        -0.045088      0.035922      0.053737
     -0.60328      1.96056      6.47194         0.025549     -0.001686      0.011988
     -0.56328      1.96623      3.34126         0.051281     -0.022083     -0.014928
      0.73253     -1.93374      8.22373         0.018339      0.018343     -0.018426
      0.75690     -1.94245     11.43917         0.006360      0.001621      0.003219
      0.87993     -4.99895      8.30456        -0.014053     -0.004486     -0.020230
      2.09105      0.23771      3.41314         0.010006      0.099378      0.085888
      4.92755      1.87707      6.46612         0.004883     -0.005097      0.024427
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.38519162 eV

  ML energy  without entropy=     -320.38519162  ML energy(sigma->0) =     -320.38519162

      MLFF:  cpu time      0.0100: real time      0.0175
     LOOP+:  cpu time      0.0100: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.51075036 E(eV): -.32038519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      358  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.47108   -12.92638   -13.85995     1.59267    -1.47273    -0.29757
  in kB     -28.81667   -25.74067   -27.59971     3.17152    -2.93269    -0.59256
  external pressure =      -27.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.39 kB
  Total+kin.   -28.817     -25.740     -27.600       3.172      -2.933      -0.593
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12583      0.22900      6.49026         0.030549      0.076274     -0.072720
      0.33574     -3.98455      4.79252        -0.178410      0.353551      0.056861
      1.04862     -2.74110      4.79364        -0.302215     -0.828337     -0.039462
      0.29139     -2.00382      5.13338         0.069348     -0.048060     -0.044141
      1.39852     -2.51373      3.76821        -0.036257     -0.157646      0.019555
      1.87771     -2.75154      5.52120        -0.097302     -0.164476      0.003618
     -5.02521     -1.76190      9.71770         0.002864      0.024908      0.014075
     -4.20462     -3.37746      7.78792        -0.004947      0.006472     -0.006242
     -3.33929     -0.86191      7.87381        -0.009762      0.013231      0.007003
     -1.75601      0.13377      9.79165         0.016361     -0.002141      0.000290
     -1.74319      1.34657      2.42630         0.009569      0.010599      0.003397
     -1.72139      1.12643      7.34940        -0.020482      0.032333      0.022646
     -1.04327      1.89610      4.89489         0.008207     -0.018379     -0.002840
     -0.79149      3.52035      6.96797        -0.042976      0.000779     -0.000020
     -0.74042     -1.34095      7.78310        -0.012265     -0.016194     -0.016689
     -0.52556     -1.04398     11.90062         0.004834      0.005070      0.001124
     -4.36436      2.01730      9.65640         0.423679      0.163015      0.016063
      0.72744     -3.49334      7.68294         0.026432      0.007011     -0.060853
      0.84648      5.56967      6.65758         0.001911     -0.012270     -0.002770
      0.77347      1.10637      3.05984         0.015763      0.026872     -0.117343
      0.87932     -1.86767      9.83224        -0.008626     -0.002857     -0.005612
      0.87823      1.43087      6.70559        -0.003274      0.025809      0.109326
      1.47960     -4.91850      9.80355        -0.002945      0.008265     -0.004290
      1.92691     -1.15241      7.52687        -0.013512     -0.037297     -0.086031
      1.96878     -0.43598      4.85955         0.037094      0.315580      0.068604
     -2.08903      1.06015     12.22033         0.020382      0.031863     -0.030547
     -5.85264     -1.32705      7.24054         0.003290      0.008461      0.000898
     -1.75283      5.95038      7.17655        -0.024962     -0.054774      0.118798
     -0.58564     -5.67226      8.25606         0.002404      0.059737     -0.210271
      3.69916      0.89918      6.62503         0.021745      0.015091      0.113406
      4.54421      3.39260      6.99073         0.013045      0.007502      0.002338
     -4.60375     -1.84094      8.14860        -0.004552     -0.001545      0.017182
     -1.87179     -0.25006      8.20106         0.004051      0.019214      0.002064
     -1.86739     -0.30659     11.36343        -0.006038      0.009203     -0.000469
     -0.66603      5.03302      6.38831        -0.045146      0.035904      0.053867
     -0.60327      1.96056      6.47195         0.025174     -0.001482      0.012288
     -0.56326      1.96622      3.34126         0.051060     -0.021834     -0.014975
      0.73254     -1.93373      8.22373         0.018177      0.018171     -0.018713
      0.75691     -1.94245     11.43917         0.006334      0.001732      0.003151
      0.87993     -4.99895      8.30455        -0.013667     -0.003956     -0.020737
      2.09105      0.23774      3.41317         0.009938      0.099473      0.083677
      4.92755      1.87707      6.46613         0.005124     -0.004873      0.024497
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.38667786 eV

  ML energy  without entropy=     -320.38667786  ML energy(sigma->0) =     -320.38667786

      MLFF:  cpu time      0.0112: real time      0.0124
     LOOP+:  cpu time      0.0112: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.51216938 E(eV): -.32038668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      359  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.45248   -12.89256   -13.85675     1.61750    -1.47222    -0.29622
  in kB     -28.77964   -25.67332   -27.59334     3.22098    -2.93167    -0.58987
  external pressure =      -27.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.35 kB
  Total+kin.   -28.780     -25.673     -27.593       3.221      -2.932      -0.590
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12584      0.22903      6.49023         0.030502      0.076669     -0.070394
      0.33558     -3.98421      4.79258        -0.179626      0.341930      0.056293
      1.04833     -2.74188      4.79360        -0.291241     -0.805631     -0.039196
      0.29164     -2.00400      5.13322         0.068789     -0.046629     -0.043742
      1.39839     -2.51431      3.76829        -0.034964     -0.156587      0.018256
      1.87735     -2.75214      5.52121        -0.095411     -0.163790      0.004534
     -5.02520     -1.76188      9.71771         0.002780      0.024952      0.014199
     -4.20463     -3.37745      7.78792        -0.004966      0.006449     -0.006145
     -3.33929     -0.86190      7.87382        -0.009700      0.013175      0.006995
     -1.75600      0.13377      9.79165         0.016358     -0.002288      0.000283
     -1.74319      1.34657      2.42630         0.009619      0.010541      0.003369
     -1.72140      1.12645      7.34941        -0.020320      0.032193      0.022509
     -1.04326      1.89609      4.89489         0.008518     -0.018515     -0.002830
     -0.79152      3.52035      6.96797        -0.042966      0.000867     -0.000152
     -0.74043     -1.34096      7.78309        -0.012298     -0.016027     -0.016553
     -0.52555     -1.04397     11.90062         0.004764      0.005084      0.001106
     -4.36406      2.01741      9.65641         0.412681      0.151191      0.015942
      0.72745     -3.49334      7.68290         0.026501      0.007057     -0.060423
      0.84648      5.56966      6.65758         0.001843     -0.012216     -0.002696
      0.77348      1.10639      3.05976         0.015873      0.026716     -0.117042
      0.87932     -1.86768      9.83224        -0.008571     -0.002834     -0.005690
      0.87823      1.43089      6.70567        -0.003155      0.025723      0.109172
      1.47959     -4.91849      9.80354        -0.003282      0.008094     -0.004322
      1.92690     -1.15244      7.52681        -0.013546     -0.037084     -0.086202
      1.96881     -0.43577      4.85960         0.036101      0.312064      0.068088
     -2.08902      1.06017     12.22031         0.020435      0.031761     -0.030356
     -5.85264     -1.32704      7.24054         0.003282      0.008429      0.000899
     -1.75284      5.95034      7.17663        -0.024824     -0.054823      0.119070
     -0.58563     -5.67222      8.25591         0.002084      0.059403     -0.209728
      3.69917      0.89920      6.62511         0.021573      0.015024      0.113221
      4.54422      3.39261      6.99073         0.013039      0.007469      0.002334
     -4.60375     -1.84094      8.14860        -0.004529     -0.001350      0.017293
     -1.87179     -0.25005      8.20106         0.003988      0.019301      0.002020
     -1.86740     -0.30659     11.36343        -0.006042      0.009322     -0.000521
     -0.66605      5.03303      6.38833        -0.045199      0.035883      0.053995
     -0.60326      1.96056      6.47195         0.024796     -0.001277      0.012589
     -0.56324      1.96621      3.34125         0.050835     -0.021579     -0.015022
      0.73254     -1.93373      8.22372         0.018012      0.017998     -0.019004
      0.75691     -1.94244     11.43917         0.006308      0.001846      0.003081
      0.87992     -4.99895      8.30454        -0.013276     -0.003421     -0.021246
      2.09106      0.23778      3.41320         0.009868      0.099558      0.081449
      4.92755      1.87706      6.46614         0.005367     -0.004647      0.024565
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.38813029 eV

  ML energy  without entropy=     -320.38813029  ML energy(sigma->0) =     -320.38813029

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.51359350 E(eV): -.32038813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      360  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.43391   -12.85888   -13.85356     1.64225    -1.47169    -0.29487
  in kB     -28.74266   -25.60626   -27.58699     3.27027    -2.93062    -0.58718
  external pressure =      -27.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.31 kB
  Total+kin.   -28.743     -25.606     -27.587       3.270      -2.931      -0.587
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12585      0.22907      6.49020         0.030449      0.077061     -0.068039
      0.33541     -3.98389      4.79263        -0.180770      0.330371      0.055720
      1.04805     -2.74265      4.79357        -0.280355     -0.783072     -0.038926
      0.29190     -2.00418      5.13305         0.068229     -0.045172     -0.043340
      1.39825     -2.51490      3.76836        -0.033649     -0.155493      0.016962
      1.87699     -2.75276      5.52123        -0.093500     -0.163067      0.005442
     -5.02520     -1.76186      9.71772         0.002696      0.024998      0.014324
     -4.20463     -3.37745      7.78791        -0.004984      0.006427     -0.006045
     -3.33930     -0.86189      7.87382        -0.009637      0.013120      0.006988
     -1.75599      0.13377      9.79165         0.016353     -0.002434      0.000276
     -1.74318      1.34658      2.42630         0.009669      0.010483      0.003340
     -1.72142      1.12647      7.34943        -0.020157      0.032050      0.022372
     -1.04326      1.89607      4.89488         0.008834     -0.018653     -0.002820
     -0.79155      3.52035      6.96797        -0.042955      0.000955     -0.000284
     -0.74044     -1.34097      7.78308        -0.012329     -0.015858     -0.016416
     -0.52555     -1.04397     11.90063         0.004693      0.005098      0.001087
     -4.36377      2.01753      9.65643         0.401659      0.139375      0.015823
      0.72747     -3.49333      7.68285         0.026568      0.007103     -0.059987
      0.84648      5.56965      6.65757         0.001774     -0.012158     -0.002621
      0.77349      1.10641      3.05967         0.015979      0.026561     -0.116733
      0.87931     -1.86768      9.83223        -0.008514     -0.002810     -0.005769
      0.87823      1.43090      6.70574        -0.003036      0.025639      0.109011
      1.47959     -4.91848      9.80354        -0.003628      0.007919     -0.004354
      1.92689     -1.15247      7.52675        -0.013581     -0.036866     -0.086365
      1.96884     -0.43554      4.85965         0.035111      0.308531      0.067557
     -2.08901      1.06019     12.22029         0.020487      0.031655     -0.030164
     -5.85264     -1.32704      7.24054         0.003274      0.008396      0.000902
     -1.75286      5.95030      7.17671        -0.024681     -0.054873      0.119331
     -0.58563     -5.67218      8.25576         0.001767      0.059068     -0.209173
      3.69919      0.89921      6.62519         0.021400      0.014957      0.113030
      4.54423      3.39261      6.99073         0.013033      0.007436      0.002329
     -4.60376     -1.84094      8.14861        -0.004505     -0.001153      0.017405
     -1.87179     -0.25005      8.20106         0.003926      0.019382      0.001973
     -1.86740     -0.30658     11.36343        -0.006043      0.009436     -0.000570
     -0.66607      5.03305      6.38835        -0.045247      0.035857      0.054120
     -0.60325      1.96056      6.47196         0.024415     -0.001071      0.012891
     -0.56322      1.96620      3.34125         0.050605     -0.021319     -0.015068
      0.73255     -1.93372      8.22371         0.017843      0.017825     -0.019297
      0.75691     -1.94244     11.43918         0.006281      0.001962      0.003009
      0.87992     -4.99896      8.30453        -0.012879     -0.002880     -0.021756
      2.09106      0.23782      3.41324         0.009794      0.099633      0.079204
      4.92755      1.87706      6.46615         0.005611     -0.004417      0.024633
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.38954930 eV

  ML energy  without entropy=     -320.38954930  ML energy(sigma->0) =     -320.38954930

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.51502289 E(eV): -.32038955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      361  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.41538   -12.82538   -13.85039     1.66690    -1.47115    -0.29352
  in kB     -28.70575   -25.53956   -27.58068     3.31935    -2.92954    -0.58449
  external pressure =      -27.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.28 kB
  Total+kin.   -28.706     -25.539     -27.581       3.319      -2.930      -0.584
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12587      0.22910      6.49017         0.030390      0.077449     -0.065656
      0.33523     -3.98356      4.79268        -0.181837      0.318879      0.055142
      1.04778     -2.74341      4.79353        -0.269567     -0.760677     -0.038652
      0.29217     -2.00435      5.13289         0.067668     -0.043689     -0.042936
      1.39812     -2.51550      3.76843        -0.032314     -0.154363      0.015675
      1.87663     -2.75339      5.52125        -0.091570     -0.162306      0.006338
     -5.02520     -1.76184      9.71773         0.002609      0.025047      0.014450
     -4.20463     -3.37744      7.78791        -0.005003      0.006405     -0.005942
     -3.33931     -0.86188      7.87383        -0.009573      0.013066      0.006981
     -1.75598      0.13377      9.79165         0.016345     -0.002580      0.000268
     -1.74317      1.34659      2.42631         0.009721      0.010423      0.003310
     -1.72143      1.12649      7.34944        -0.019994      0.031904      0.022234
     -1.04325      1.89606      4.89488         0.009158     -0.018791     -0.002809
     -0.79158      3.52035      6.96797        -0.042943      0.001043     -0.000419
     -0.74044     -1.34098      7.78306        -0.012359     -0.015687     -0.016277
     -0.52555     -1.04397     11.90063         0.004622      0.005111      0.001068
     -4.36347      2.01763      9.65644         0.390621      0.127578      0.015708
      0.72749     -3.49333      7.68281         0.026633      0.007149     -0.059545
      0.84649      5.56965      6.65757         0.001704     -0.012096     -0.002545
      0.77350      1.10643      3.05959         0.016082      0.026407     -0.116418
      0.87931     -1.86768      9.83223        -0.008455     -0.002785     -0.005850
      0.87823      1.43092      6.70582        -0.002918      0.025556      0.108845
      1.47959     -4.91848      9.80354        -0.003980      0.007739     -0.004388
      1.92688     -1.15249      7.52669        -0.013616     -0.036644     -0.086518
      1.96886     -0.43532      4.85970         0.034126      0.304983      0.067009
     -2.08899      1.06022     12.22027         0.020538      0.031547     -0.029970
     -5.85264     -1.32703      7.24054         0.003265      0.008363      0.000905
     -1.75288      5.95026      7.17680        -0.024534     -0.054923      0.119581
     -0.58563     -5.67214      8.25561         0.001452      0.058732     -0.208606
      3.69920      0.89922      6.62527         0.021226      0.014892      0.112831
      4.54424      3.39262      6.99074         0.013027      0.007404      0.002323
     -4.60376     -1.84094      8.14862        -0.004481     -0.000955      0.017519
     -1.87179     -0.25004      8.20106         0.003865      0.019457      0.001923
     -1.86740     -0.30658     11.36343        -0.006040      0.009543     -0.000617
     -0.66609      5.03306      6.38838        -0.045289      0.035828      0.054242
     -0.60324      1.96056      6.47196         0.024032     -0.000864      0.013193
     -0.56320      1.96620      3.34124         0.050371     -0.021054     -0.015114
      0.73256     -1.93371      8.22370         0.017671      0.017651     -0.019593
      0.75691     -1.94244     11.43918         0.006254      0.002080      0.002934
      0.87991     -4.99896      8.30452        -0.012478     -0.002334     -0.022268
      2.09106      0.23786      3.41327         0.009717      0.099696      0.076944
      4.92755      1.87706      6.46616         0.005856     -0.004185      0.024700
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.39093527 eV

  ML energy  without entropy=     -320.39093527  ML energy(sigma->0) =     -320.39093527

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.51645770 E(eV): -.32039094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      362  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39690   -12.79209   -13.84725     1.69143    -1.47059    -0.29217
  in kB     -28.66895   -25.47326   -27.57442     3.36819    -2.92842    -0.58180
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -28.669     -25.473     -27.574       3.368      -2.928      -0.582
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12588      0.22913      6.49014         0.030326      0.077833     -0.063245
      0.33506     -3.98325      4.79274        -0.182828      0.307462      0.054557
      1.04751     -2.74417      4.79349        -0.258885     -0.738463     -0.038374
      0.29243     -2.00453      5.13272         0.067108     -0.042182     -0.042531
      1.39799     -2.51611      3.76849        -0.030959     -0.153197      0.014397
      1.87626     -2.75403      5.52127        -0.089624     -0.161505      0.007222
     -5.02520     -1.76183      9.71774         0.002522      0.025097      0.014576
     -4.20464     -3.37744      7.78790        -0.005022      0.006385     -0.005836
     -3.33931     -0.86187      7.87383        -0.009509      0.013015      0.006976
     -1.75596      0.13376      9.79165         0.016334     -0.002724      0.000260
     -1.74317      1.34660      2.42631         0.009773      0.010361      0.003278
     -1.72144      1.12652      7.34946        -0.019831      0.031756      0.022095
     -1.04324      1.89605      4.89488         0.009488     -0.018929     -0.002797
     -0.79161      3.52035      6.96797        -0.042930      0.001131     -0.000555
     -0.74045     -1.34099      7.78305        -0.012388     -0.015513     -0.016135
     -0.52554     -1.04396     11.90063         0.004550      0.005123      0.001049
     -4.36318      2.01773      9.65645         0.379577      0.115811      0.015597
      0.72751     -3.49332      7.68277         0.026697      0.007195     -0.059096
      0.84649      5.56964      6.65757         0.001632     -0.012029     -0.002468
      0.77351      1.10645      3.05950         0.016182      0.026254     -0.116096
      0.87930     -1.86768      9.83223        -0.008394     -0.002760     -0.005933
      0.87822      1.43094      6.70590        -0.002801      0.025476      0.108673
      1.47959     -4.91847      9.80353        -0.004341      0.007556     -0.004423
      1.92687     -1.15252      7.52663        -0.013651     -0.036419     -0.086663
      1.96889     -0.43509      4.85975         0.033145      0.301420      0.066444
     -2.08898      1.06024     12.22025         0.020587      0.031435     -0.029773
     -5.85263     -1.32702      7.24054         0.003257      0.008330      0.000908
     -1.75290      5.95022      7.17689        -0.024383     -0.054975      0.119818
     -0.58563     -5.67209      8.25546         0.001140      0.058396     -0.208027
      3.69922      0.89923      6.62535         0.021052      0.014827      0.112624
      4.54425      3.39262      6.99074         0.013020      0.007372      0.002317
     -4.60376     -1.84094      8.14862        -0.004456     -0.000754      0.017634
     -1.87179     -0.25003      8.20106         0.003805      0.019525      0.001871
     -1.86740     -0.30657     11.36343        -0.006034      0.009644     -0.000662
     -0.66611      5.03308      6.38840        -0.045326      0.035793      0.054362
     -0.60323      1.96056      6.47197         0.023646     -0.000656      0.013497
     -0.56317      1.96619      3.34123         0.050132     -0.020784     -0.015159
      0.73257     -1.93370      8.22370         0.017495      0.017477     -0.019893
      0.75692     -1.94244     11.43918         0.006226      0.002201      0.002856
      0.87991     -4.99896      8.30451        -0.012071     -0.001783     -0.022782
      2.09107      0.23791      3.41330         0.009636      0.099748      0.074668
      4.92756      1.87706      6.46617         0.006102     -0.003950      0.024766
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.39228865 eV

  ML energy  without entropy=     -320.39228865  ML energy(sigma->0) =     -320.39228865

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.51789808 E(eV): -.32039229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      363  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.37849   -12.75903   -13.84413     1.71581    -1.47001    -0.29082
  in kB     -28.63229   -25.40743   -27.56821     3.41674    -2.92728    -0.57912
  external pressure =      -27.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.20 kB
  Total+kin.   -28.632     -25.407     -27.568       3.417      -2.927      -0.579
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12589      0.22917      6.49011         0.030257      0.078213     -0.060806
      0.33487     -3.98293      4.79279        -0.183741      0.296128      0.053967
      1.04724     -2.74492      4.79345        -0.248318     -0.716448     -0.038092
      0.29270     -2.00470      5.13255         0.066549     -0.040650     -0.042123
      1.39786     -2.51673      3.76855        -0.029583     -0.151996      0.013129
      1.87590     -2.75468      5.52130        -0.087662     -0.160665      0.008093
     -5.02520     -1.76181      9.71776         0.002433      0.025150      0.014703
     -4.20464     -3.37743      7.78790        -0.005040      0.006366     -0.005727
     -3.33932     -0.86186      7.87384        -0.009444      0.012965      0.006972
     -1.75595      0.13376      9.79165         0.016320     -0.002868      0.000252
     -1.74316      1.34660      2.42631         0.009826      0.010299      0.003245
     -1.72146      1.12654      7.34948        -0.019668      0.031605      0.021956
     -1.04324      1.89603      4.89488         0.009825     -0.019069     -0.002783
     -0.79165      3.52035      6.96797        -0.042916      0.001218     -0.000692
     -0.74046     -1.34100      7.78304        -0.012416     -0.015338     -0.015992
     -0.52554     -1.04396     11.90063         0.004477      0.005136      0.001029
     -4.36289      2.01782      9.65646         0.368534      0.104084      0.015491
      0.72753     -3.49332      7.68272         0.026759      0.007239     -0.058642
      0.84649      5.56963      6.65757         0.001558     -0.011957     -0.002391
      0.77352      1.10647      3.05942         0.016278      0.026103     -0.115767
      0.87929     -1.86768      9.83222        -0.008331     -0.002733     -0.006018
      0.87822      1.43096      6.70598        -0.002684      0.025398      0.108495
      1.47958     -4.91847      9.80353        -0.004710      0.007368     -0.004459
      1.92686     -1.15255      7.52656        -0.013686     -0.036189     -0.086797
      1.96891     -0.43487      4.85980         0.032170      0.297843      0.065862
     -2.08896      1.06026     12.22023         0.020636      0.031320     -0.029575
     -5.85263     -1.32702      7.24054         0.003247      0.008295      0.000912
     -1.75292      5.95018      7.17698        -0.024227     -0.055027      0.120043
     -0.58563     -5.67205      8.25530         0.000831      0.058059     -0.207435
      3.69923      0.89924      6.62543         0.020878      0.014764      0.112410
      4.54426      3.39263      6.99074         0.013013      0.007342      0.002311
     -4.60376     -1.84094      8.14863        -0.004432     -0.000552      0.017750
     -1.87179     -0.25002      8.20106         0.003746      0.019587      0.001816
     -1.86741     -0.30657     11.36343        -0.006025      0.009739     -0.000704
     -0.66613      5.03309      6.38842        -0.045357      0.035754      0.054478
     -0.60322      1.96056      6.47197         0.023258     -0.000448      0.013801
     -0.56315      1.96618      3.34123         0.049888     -0.020509     -0.015203
      0.73257     -1.93370      8.22369         0.017315      0.017302     -0.020195
      0.75692     -1.94244     11.43918         0.006199      0.002324      0.002776
      0.87990     -4.99896      8.30450        -0.011659     -0.001228     -0.023297
      2.09107      0.23795      3.41334         0.009551      0.099789      0.072378
      4.92756      1.87706      6.46618         0.006349     -0.003712      0.024831
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.39360992 eV

  ML energy  without entropy=     -320.39360992  ML energy(sigma->0) =     -320.39360992

      MLFF:  cpu time      0.0098: real time      0.0173
     LOOP+:  cpu time      0.0098: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.51934421 E(eV): -.32039361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      364  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36016   -12.72624   -13.84104     1.74003    -1.46942    -0.28947
  in kB     -28.59580   -25.34213   -27.56207     3.46497    -2.92610    -0.57643
  external pressure =      -27.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.17 kB
  Total+kin.   -28.596     -25.342     -27.562       3.465      -2.926      -0.576
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12591      0.22920      6.49008         0.030182      0.078588     -0.058340
      0.33469     -3.98262      4.79285        -0.184573      0.284882      0.053369
      1.04698     -2.74567      4.79341        -0.237876     -0.694651     -0.037806
      0.29298     -2.00487      5.13237         0.065992     -0.039096     -0.041715
      1.39774     -2.51735      3.76861        -0.028189     -0.150759      0.011875
      1.87553     -2.75534      5.52133        -0.085685     -0.159784      0.008947
     -5.02519     -1.76179      9.71777         0.002342      0.025205      0.014831
     -4.20464     -3.37743      7.78789        -0.005059      0.006348     -0.005615
     -3.33933     -0.86185      7.87384        -0.009377      0.012916      0.006969
     -1.75594      0.13376      9.79165         0.016303     -0.003010      0.000244
     -1.74315      1.34661      2.42631         0.009880      0.010235      0.003210
     -1.72147      1.12657      7.34949        -0.019505      0.031451      0.021816
     -1.04323      1.89602      4.89487         0.010170     -0.019209     -0.002768
     -0.79168      3.52035      6.96797        -0.042901      0.001305     -0.000830
     -0.74047     -1.34102      7.78303        -0.012442     -0.015161     -0.015846
     -0.52553     -1.04395     11.90063         0.004404      0.005147      0.001009
     -4.36260      2.01791      9.65647         0.357501      0.092411      0.015388
      0.72755     -3.49331      7.68268         0.026818      0.007284     -0.058182
      0.84649      5.56962      6.65757         0.001483     -0.011880     -0.002313
      0.77354      1.10649      3.05933         0.016369      0.025954     -0.115430
      0.87929     -1.86769      9.83222        -0.008266     -0.002706     -0.006105
      0.87822      1.43098      6.70607        -0.002569      0.025322      0.108311
      1.47958     -4.91846      9.80353        -0.005086      0.007176     -0.004497
      1.92685     -1.15258      7.52649        -0.013723     -0.035957     -0.086921
      1.96894     -0.43464      4.85985         0.031199      0.294253      0.065263
     -2.08894      1.06029     12.22020         0.020683      0.031201     -0.029376
     -5.85263     -1.32701      7.24055         0.003238      0.008260      0.000917
     -1.75294      5.95014      7.17707        -0.024066     -0.055081      0.120254
     -0.58563     -5.67200      8.25514         0.000526      0.057722     -0.206831
      3.69925      0.89925      6.62552         0.020703      0.014703      0.112188
      4.54427      3.39263      6.99074         0.013006      0.007312      0.002304
     -4.60376     -1.84094      8.14864        -0.004407     -0.000347      0.017867
     -1.87178     -0.25001      8.20106         0.003688      0.019642      0.001757
     -1.86741     -0.30657     11.36343        -0.006011      0.009828     -0.000744
     -0.66615      5.03311      6.38844        -0.045382      0.035710      0.054591
     -0.60321      1.96056      6.47198         0.022867     -0.000240      0.014105
     -0.56313      1.96617      3.34122         0.049640     -0.020228     -0.015247
      0.73258     -1.93369      8.22368         0.017132      0.017126     -0.020500
      0.75692     -1.94244     11.43918         0.006170      0.002450      0.002692
      0.87990     -4.99896      8.30449        -0.011242     -0.000668     -0.023813
      2.09108      0.23799      3.41337         0.009463      0.099817      0.070075
      4.92756      1.87705      6.46619         0.006597     -0.003472      0.024894
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.39489961 eV

  ML energy  without entropy=     -320.39489961  ML energy(sigma->0) =     -320.39489961

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.52079624 E(eV): -.32039490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      365  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34194   -12.69375   -13.83800     1.76406    -1.46881    -0.28813
  in kB     -28.55951   -25.27742   -27.55600     3.51283    -2.92489    -0.57376
  external pressure =      -27.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.13 kB
  Total+kin.   -28.559     -25.277     -27.556       3.513      -2.925      -0.574
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12592      0.22924      6.49005         0.030101      0.078959     -0.055848
      0.33449     -3.98232      4.79290        -0.185324      0.273732      0.052765
      1.04673     -2.74641      4.79337        -0.227568     -0.673090     -0.037516
      0.29326     -2.00504      5.13220         0.065438     -0.037522     -0.041306
      1.39762     -2.51799      3.76866        -0.026776     -0.149486      0.010635
      1.87517     -2.75601      5.52137        -0.083697     -0.158862      0.009784
     -5.02519     -1.76177      9.71778         0.002250      0.025262      0.014959
     -4.20465     -3.37742      7.78789        -0.005077      0.006331     -0.005500
     -3.33934     -0.86184      7.87385        -0.009310      0.012870      0.006968
     -1.75593      0.13376      9.79165         0.016283     -0.003152      0.000235
     -1.74314      1.34662      2.42632         0.009934      0.010170      0.003174
     -1.72149      1.12659      7.34951        -0.019341      0.031295      0.021675
     -1.04322      1.89600      4.89487         0.010521     -0.019350     -0.002752
     -0.79171      3.52036      6.96797        -0.042884      0.001392     -0.000970
     -0.74048     -1.34103      7.78301        -0.012466     -0.014983     -0.015699
     -0.52553     -1.04395     11.90063         0.004331      0.005159      0.000989
     -4.36232      2.01798      9.65648         0.346489      0.080803      0.015291
      0.72757     -3.49331      7.68263         0.026876      0.007330     -0.057715
      0.84649      5.56961      6.65757         0.001406     -0.011798     -0.002234
      0.77355      1.10651      3.05923         0.016456      0.025807     -0.115088
      0.87928     -1.86769      9.83221        -0.008199     -0.002677     -0.006194
      0.87822      1.43100      6.70615        -0.002455      0.025249      0.108121
      1.47958     -4.91846      9.80352        -0.005471      0.006979     -0.004535
      1.92684     -1.15260      7.52643        -0.013759     -0.035720     -0.087035
      1.96896     -0.43440      4.85990         0.030235      0.290651      0.064647
     -2.08893      1.06031     12.22018         0.020729      0.031078     -0.029174
     -5.85263     -1.32700      7.24055         0.003228      0.008225      0.000922
     -1.75295      5.95010      7.17717        -0.023901     -0.055136      0.120452
     -0.58563     -5.67196      8.25498         0.000224      0.057385     -0.206214
      3.69927      0.89926      6.62561         0.020528      0.014642      0.111958
      4.54428      3.39264      6.99074         0.012997      0.007283      0.002297
     -4.60377     -1.84094      8.14865        -0.004382     -0.000141      0.017985
     -1.87178     -0.25000      8.20106         0.003631      0.019690      0.001696
     -1.86741     -0.30656     11.36343        -0.005994      0.009909     -0.000781
     -0.66617      5.03312      6.38847        -0.045400      0.035661      0.054700
     -0.60320      1.96056      6.47198         0.022475     -0.000031      0.014410
     -0.56311      1.96616      3.34121         0.049387     -0.019941     -0.015290
      0.73259     -1.93368      8.22367         0.016946      0.016951     -0.020808
      0.75692     -1.94244     11.43918         0.006142      0.002578      0.002606
      0.87989     -4.99896      8.30448        -0.010820     -0.000104     -0.024330
      2.09108      0.23804      3.41340         0.009372      0.099832      0.067760
      4.92756      1.87705      6.46620         0.006845     -0.003229      0.024957
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.39615827 eV

  ML energy  without entropy=     -320.39615827  ML energy(sigma->0) =     -320.39615827

      MLFF:  cpu time      0.0099: real time      0.0292
     LOOP+:  cpu time      0.0099: real time      0.0292

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.52225436 E(eV): -.32039616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      366  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32383   -12.66158   -13.83500     1.78789    -1.46819    -0.28679
  in kB     -28.52346   -25.21337   -27.55003     3.56027    -2.92365    -0.57109
  external pressure =      -27.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.10 kB
  Total+kin.   -28.523     -25.213     -27.550       3.560      -2.924      -0.571
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12594      0.22928      6.49003         0.030014      0.079325     -0.053331
      0.33429     -3.98202      4.79296        -0.185993      0.262687      0.052154
      1.04648     -2.74714      4.79333        -0.217405     -0.651786     -0.037221
      0.29354     -2.00520      5.13202         0.064888     -0.035927     -0.040898
      1.39750     -2.51864      3.76871        -0.025346     -0.148178      0.009412
      1.87480     -2.75670      5.52141        -0.081698     -0.157899      0.010603
     -5.02519     -1.76175      9.71779         0.002157      0.025321      0.015088
     -4.20465     -3.37742      7.78788        -0.005096      0.006316     -0.005381
     -3.33934     -0.86183      7.87385        -0.009242      0.012825      0.006967
     -1.75591      0.13375      9.79165         0.016260     -0.003292      0.000226
     -1.74314      1.34663      2.42632         0.009989      0.010103      0.003136
     -1.72151      1.12662      7.34953        -0.019178      0.031136      0.021534
     -1.04321      1.89599      4.89487         0.010880     -0.019491     -0.002735
     -0.79175      3.52036      6.96797        -0.042867      0.001478     -0.001112
     -0.74049     -1.34104      7.78300        -0.012489     -0.014802     -0.015549
     -0.52553     -1.04395     11.90063         0.004257      0.005169      0.000969
     -4.36203      2.01805      9.65650         0.335507      0.069273      0.015200
      0.72759     -3.49330      7.68258         0.026931      0.007375     -0.057243
      0.84649      5.56960      6.65756         0.001328     -0.011711     -0.002154
      0.77356      1.10653      3.05914         0.016539      0.025662     -0.114738
      0.87927     -1.86769      9.83221        -0.008129     -0.002648     -0.006285
      0.87822      1.43102      6.70624        -0.002343      0.025178      0.107926
      1.47957     -4.91845      9.80352        -0.005864      0.006777     -0.004575
      1.92683     -1.15263      7.52636        -0.013796     -0.035480     -0.087137
      1.96899     -0.43417      4.85995         0.029277      0.287037      0.064013
     -2.08891      1.06034     12.22016         0.020774      0.030952     -0.028971
     -5.85262     -1.32700      7.24055         0.003218      0.008189      0.000928
     -1.75297      5.95005      7.17726        -0.023731     -0.055192      0.120634
     -0.58563     -5.67191      8.25481        -0.000073      0.057049     -0.205583
      3.69928      0.89927      6.62570         0.020354      0.014584      0.111720
      4.54429      3.39264      6.99074         0.012989      0.007255      0.002290
     -4.60377     -1.84094      8.14865        -0.004356      0.000068      0.018105
     -1.87178     -0.24999      8.20106         0.003575      0.019731      0.001632
     -1.86741     -0.30656     11.36343        -0.005974      0.009984     -0.000815
     -0.66619      5.03314      6.38849        -0.045411      0.035606      0.054805
     -0.60319      1.96056      6.47199         0.022080      0.000178      0.014715
     -0.56309      1.96615      3.34121         0.049129     -0.019650     -0.015332
      0.73260     -1.93367      8.22366         0.016755      0.016775     -0.021119
      0.75693     -1.94244     11.43918         0.006113      0.002709      0.002516
      0.87989     -4.99896      8.30447        -0.010394      0.000464     -0.024847
      2.09108      0.23808      3.41343         0.009277      0.099834      0.065435
      4.92757      1.87705      6.46622         0.007094     -0.002984      0.025018
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.39738651 eV

  ML energy  without entropy=     -320.39738651  ML energy(sigma->0) =     -320.39738651

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.52371873 E(eV): -.32039739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      367  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30586   -12.62978   -13.83205     1.81148    -1.46756    -0.28545
  in kB     -28.48768   -25.15004   -27.54416     3.60726    -2.92239    -0.56843
  external pressure =      -27.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.06 kB
  Total+kin.   -28.488     -25.150     -27.544       3.607      -2.922      -0.568
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12595      0.22932      6.49000         0.029921      0.079686     -0.050788
      0.33409     -3.98172      4.79302        -0.186578      0.251754      0.051535
      1.04623     -2.74787      4.79329        -0.207396     -0.630756     -0.036922
      0.29383     -2.00536      5.13184         0.064342     -0.034315     -0.040490
      1.39738     -2.51929      3.76875        -0.023899     -0.146835      0.008209
      1.87444     -2.75739      5.52145        -0.079690     -0.156893      0.011400
     -5.02519     -1.76173      9.71780         0.002061      0.025383      0.015217
     -4.20466     -3.37741      7.78788        -0.005114      0.006302     -0.005259
     -3.33935     -0.86182      7.87386        -0.009174      0.012782      0.006968
     -1.75590      0.13375      9.79165         0.016234     -0.003431      0.000216
     -1.74313      1.34664      2.42632         0.010046      0.010035      0.003096
     -1.72152      1.12664      7.34955        -0.019015      0.030974      0.021393
     -1.04320      1.89597      4.89487         0.011247     -0.019634     -0.002716
     -0.79178      3.52036      6.96796        -0.042848      0.001564     -0.001254
     -0.74050     -1.34105      7.78299        -0.012510     -0.014620     -0.015398
     -0.52552     -1.04394     11.90063         0.004182      0.005179      0.000948
     -4.36175      2.01812      9.65651         0.324565      0.057834      0.015114
      0.72762     -3.49330      7.68254         0.026984      0.007420     -0.056765
      0.84649      5.56959      6.65756         0.001248     -0.011619     -0.002073
      0.77358      1.10655      3.05905         0.016616      0.025519     -0.114381
      0.87927     -1.86769      9.83220        -0.008058     -0.002618     -0.006378
      0.87821      1.43104      6.70633        -0.002233      0.025111      0.107724
      1.47957     -4.91844      9.80352        -0.006265      0.006571     -0.004615
      1.92682     -1.15266      7.52628        -0.013833     -0.035237     -0.087228
      1.96901     -0.43393      4.86001         0.028325      0.283413      0.063361
     -2.08889      1.06036     12.22013         0.020818      0.030822     -0.028765
     -5.85262     -1.32699      7.24055         0.003207      0.008152      0.000934
     -1.75299      5.95001      7.17736        -0.023557     -0.055250      0.120801
     -0.58563     -5.67186      8.25464        -0.000365      0.056713     -0.204940
      3.69930      0.89929      6.62579         0.020179      0.014527      0.111474
      4.54430      3.39265      6.99075         0.012980      0.007228      0.002281
     -4.60377     -1.84094      8.14866        -0.004331      0.000278      0.018226
     -1.87178     -0.24999      8.20106         0.003520      0.019764      0.001565
     -1.86742     -0.30655     11.36343        -0.005949      0.010052     -0.000847
     -0.66621      5.03316      6.38852        -0.045415      0.035547      0.054906
     -0.60318      1.96056      6.47200         0.021684      0.000387      0.015019
     -0.56306      1.96614      3.34120         0.048866     -0.019352     -0.015373
      0.73260     -1.93367      8.22365         0.016561      0.016599     -0.021433
      0.75693     -1.94244     11.43918         0.006085      0.002843      0.002423
      0.87988     -4.99896      8.30446        -0.009963      0.001035     -0.025365
      2.09109      0.23813      3.41346         0.009178      0.099823      0.063100
      4.92757      1.87705      6.46623         0.007343     -0.002736      0.025077
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.39858497 eV

  ML energy  without entropy=     -320.39858497  ML energy(sigma->0) =     -320.39858497

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.52518953 E(eV): -.32039858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      368  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28805   -12.59837   -13.82916     1.83482    -1.46690    -0.28412
  in kB     -28.45220   -25.08749   -27.53840     3.65374    -2.92109    -0.56578
  external pressure =      -27.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.03 kB
  Total+kin.   -28.452     -25.087     -27.538       3.654      -2.921      -0.566
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12597      0.22935      6.48997         0.029822      0.080041     -0.048222
      0.33388     -3.98143      4.79308        -0.187077      0.240939      0.050909
      1.04599     -2.74859      4.79325        -0.197551     -0.610022     -0.036619
      0.29412     -2.00552      5.13165         0.063802     -0.032686     -0.040083
      1.39727     -2.51995      3.76879        -0.022436     -0.145457      0.007028
      1.87408     -2.75810      5.52150        -0.077676     -0.155845      0.012175
     -5.02519     -1.76170      9.71782         0.001965      0.025448      0.015347
     -4.20466     -3.37741      7.78788        -0.005132      0.006290     -0.005134
     -3.33936     -0.86181      7.87386        -0.009104      0.012741      0.006969
     -1.75589      0.13375      9.79165         0.016205     -0.003568      0.000206
     -1.74312      1.34665      2.42632         0.010103      0.009966      0.003054
     -1.72154      1.12667      7.34956        -0.018852      0.030809      0.021251
     -1.04320      1.89596      4.89487         0.011620     -0.019776     -0.002696
     -0.79182      3.52036      6.96796        -0.042828      0.001649     -0.001398
     -0.74051     -1.34107      7.78298        -0.012529     -0.014436     -0.015245
     -0.52552     -1.04394     11.90063         0.004108      0.005188      0.000927
     -4.36147      2.01817      9.65652         0.313674      0.046500      0.015035
      0.72764     -3.49329      7.68249         0.027035      0.007465     -0.056281
      0.84649      5.56958      6.65756         0.001166     -0.011521     -0.001991
      0.77359      1.10657      3.05895         0.016688      0.025379     -0.114017
      0.87926     -1.86770      9.83220        -0.007985     -0.002586     -0.006473
      0.87821      1.43106      6.70642        -0.002124      0.025046      0.107516
      1.47956     -4.91844      9.80351        -0.006675      0.006360     -0.004657
      1.92680     -1.15269      7.52621        -0.013871     -0.034991     -0.087307
      1.96904     -0.43369      4.86006         0.027380      0.279780      0.062691
     -2.08888      1.06039     12.22011         0.020860      0.030689     -0.028559
     -5.85262     -1.32698      7.24055         0.003196      0.008114      0.000942
     -1.75301      5.94996      7.17746        -0.023377     -0.055310      0.120952
     -0.58563     -5.67182      8.25447        -0.000653      0.056377     -0.204284
      3.69932      0.89930      6.62589         0.020005      0.014472      0.111220
      4.54431      3.39266      6.99075         0.012971      0.007202      0.002273
     -4.60377     -1.84094      8.14867        -0.004305      0.000490      0.018349
     -1.87178     -0.24998      8.20106         0.003467      0.019789      0.001495
     -1.86742     -0.30655     11.36343        -0.005921      0.010111     -0.000876
     -0.66623      5.03317      6.38855        -0.045411      0.035482      0.055003
     -0.60317      1.96056      6.47200         0.021286      0.000596      0.015324
     -0.56304      1.96613      3.34119         0.048599     -0.019050     -0.015413
      0.73261     -1.93366      8.22364         0.016363      0.016424     -0.021749
      0.75693     -1.94244     11.43919         0.006056      0.002979      0.002327
      0.87988     -4.99896      8.30445        -0.009529      0.001610     -0.025883
      2.09109      0.23818      3.41349         0.009076      0.099797      0.060757
      4.92757      1.87705      6.46624         0.007592     -0.002486      0.025135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.39975433 eV

  ML energy  without entropy=     -320.39975433  ML energy(sigma->0) =     -320.39975433

      MLFF:  cpu time      0.0099: real time      0.0216
     LOOP+:  cpu time      0.0099: real time      0.0216

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.52666695 E(eV): -.32039975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      369  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27041   -12.56739   -13.82634     1.85788    -1.46624    -0.28279
  in kB     -28.41707   -25.02581   -27.53278     3.69966    -2.91976    -0.56313
  external pressure =      -26.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.99 kB
  Total+kin.   -28.417     -25.026     -27.533       3.700      -2.920      -0.563
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12598      0.22940      6.48995         0.029716      0.080390     -0.045634
      0.33367     -3.98115      4.79314        -0.187491      0.230253      0.050274
      1.04576     -2.74931      4.79321        -0.187880     -0.589602     -0.036311
      0.29441     -2.00568      5.13147         0.063268     -0.031044     -0.039678
      1.39716     -2.52062      3.76883        -0.020960     -0.144046      0.005871
      1.87372     -2.75882      5.52155        -0.075658     -0.154755      0.012926
     -5.02518     -1.76168      9.71783         0.001866      0.025514      0.015476
     -4.20467     -3.37740      7.78787        -0.005150      0.006279     -0.005005
     -3.33937     -0.86180      7.87387        -0.009034      0.012701      0.006972
     -1.75587      0.13375      9.79165         0.016173     -0.003704      0.000196
     -1.74311      1.34665      2.42633         0.010160      0.009896      0.003011
     -1.72155      1.12669      7.34958        -0.018690      0.030641      0.021109
     -1.04319      1.89594      4.89486         0.012002     -0.019920     -0.002674
     -0.79186      3.52036      6.96796        -0.042807      0.001734     -0.001542
     -0.74052     -1.34108      7.78296        -0.012546     -0.014250     -0.015090
     -0.52552     -1.04393     11.90063         0.004033      0.005196      0.000906
     -4.36120      2.01822      9.65653         0.302845      0.035286      0.014963
      0.72766     -3.49328      7.68244         0.027083      0.007511     -0.055792
      0.84649      5.56957      6.65756         0.001083     -0.011418     -0.001908
      0.77360      1.10659      3.05885         0.016755      0.025241     -0.113647
      0.87925     -1.86770      9.83219        -0.007909     -0.002554     -0.006570
      0.87821      1.43108      6.70651        -0.002017      0.024985      0.107302
      1.47956     -4.91843      9.80351        -0.007093      0.006145     -0.004700
      1.92679     -1.15272      7.52614        -0.013910     -0.034741     -0.087372
      1.96906     -0.43345      4.86011         0.026443      0.276138      0.062002
     -2.08886      1.06042     12.22008         0.020902      0.030552     -0.028350
     -5.85262     -1.32698      7.24055         0.003184      0.008076      0.000950
     -1.75303      5.94991      7.17757        -0.023194     -0.055371      0.121086
     -0.58563     -5.67177      8.25429        -0.000935      0.056043     -0.203615
      3.69934      0.89931      6.62598         0.019832      0.014419      0.110957
      4.54432      3.39266      6.99075         0.012961      0.007178      0.002263
     -4.60377     -1.84094      8.14868        -0.004279      0.000704      0.018473
     -1.87178     -0.24997      8.20107         0.003415      0.019807      0.001423
     -1.86742     -0.30654     11.36343        -0.005888      0.010164     -0.000902
     -0.66625      5.03319      6.38857        -0.045400      0.035411      0.055094
     -0.60316      1.96056      6.47201         0.020887      0.000806      0.015628
     -0.56302      1.96612      3.34118         0.048327     -0.018742     -0.015452
      0.73262     -1.93365      8.22363         0.016161      0.016248     -0.022067
      0.75694     -1.94243     11.43919         0.006027      0.003117      0.002228
      0.87987     -4.99896      8.30444        -0.009090      0.002188     -0.026400
      2.09110      0.23823      3.41352         0.008970      0.099757      0.058409
      4.92758      1.87705      6.46625         0.007841     -0.002233      0.025191
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40089533 eV

  ML energy  without entropy=     -320.40089533  ML energy(sigma->0) =     -320.40089533

      MLFF:  cpu time      0.0165: real time      0.0168
     LOOP+:  cpu time      0.0165: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.52815116 E(eV): -.32040090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      370  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25296   -12.53688   -13.82358     1.88064    -1.46555    -0.28147
  in kB     -28.38232   -24.96505   -27.52729     3.74497    -2.91840    -0.56051
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.96 kB
  Total+kin.   -28.382     -24.965     -27.527       3.745      -2.918      -0.561
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12600      0.22944      6.48992         0.029604      0.080733     -0.043024
      0.33345     -3.98087      4.79320        -0.187818      0.219701      0.049631
      1.04553     -2.75001      4.79317        -0.178394     -0.569518     -0.035998
      0.29471     -2.00583      5.13128         0.062742     -0.029389     -0.039276
      1.39706     -2.52131      3.76886        -0.019470     -0.142601      0.004740
      1.87335     -2.75955      5.52161        -0.073638     -0.153621      0.013650
     -5.02518     -1.76166      9.71784         0.001767      0.025583      0.015606
     -4.20467     -3.37740      7.78787        -0.005168      0.006271     -0.004873
     -3.33937     -0.86179      7.87388        -0.008963      0.012663      0.006976
     -1.75586      0.13374      9.79165         0.016137     -0.003839      0.000186
     -1.74310      1.34666      2.42633         0.010219      0.009824      0.002966
     -1.72157      1.12672      7.34960        -0.018528      0.030471      0.020967
     -1.04318      1.89592      4.89486         0.012392     -0.020064     -0.002651
     -0.79189      3.52036      6.96796        -0.042785      0.001817     -0.001687
     -0.74053     -1.34109      7.78295        -0.012561     -0.014063     -0.014934
     -0.52551     -1.04393     11.90063         0.003958      0.005204      0.000884
     -4.36092      2.01825      9.65655         0.292089      0.024205      0.014898
      0.72769     -3.49328      7.68239         0.027129      0.007557     -0.055297
      0.84650      5.56956      6.65756         0.000998     -0.011309     -0.001824
      0.77362      1.10662      3.05875         0.016816      0.025107     -0.113270
      0.87925     -1.86770      9.83219        -0.007831     -0.002520     -0.006669
      0.87821      1.43111      6.70661        -0.001912      0.024927      0.107082
      1.47955     -4.91843      9.80350        -0.007520      0.005924     -0.004744
      1.92678     -1.15275      7.52606        -0.013949     -0.034488     -0.087425
      1.96909     -0.43320      4.86017         0.025513      0.272491      0.061296
     -2.08884      1.06044     12.22006         0.020942      0.030410     -0.028140
     -5.85261     -1.32697      7.24055         0.003172      0.008037      0.000959
     -1.75305      5.94986      7.17767        -0.023006     -0.055435      0.121203
     -0.58563     -5.67172      8.25411        -0.001212      0.055709     -0.202932
      3.69935      0.89932      6.62608         0.019659      0.014369      0.110686
      4.54434      3.39267      6.99075         0.012951      0.007154      0.002253
     -4.60378     -1.84094      8.14869        -0.004254      0.000921      0.018598
     -1.87177     -0.24996      8.20107         0.003364      0.019816      0.001347
     -1.86742     -0.30654     11.36343        -0.005852      0.010208     -0.000925
     -0.66628      5.03321      6.38860        -0.045380      0.035334      0.055180
     -0.60314      1.96056      6.47202         0.020487      0.001014      0.015932
     -0.56299      1.96611      3.34118         0.048050     -0.018428     -0.015490
      0.73263     -1.93364      8.22362         0.015955      0.016073     -0.022388
      0.75694     -1.94243     11.43919         0.005998      0.003259      0.002124
      0.87987     -4.99896      8.30442        -0.008648      0.002768     -0.026918
      2.09110      0.23828      3.41355         0.008860      0.099702      0.056055
      4.92758      1.87705      6.46627         0.008089     -0.001979      0.025245
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40200874 eV

  ML energy  without entropy=     -320.40200874  ML energy(sigma->0) =     -320.40200874

      MLFF:  cpu time      0.0122: real time      0.0285
     LOOP+:  cpu time      0.0122: real time      0.0285

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.52964235 E(eV): -.32040201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      371  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23571   -12.50687   -13.82091     1.90307    -1.46486    -0.28016
  in kB     -28.34799   -24.90528   -27.52197     3.78963    -2.91701    -0.55789
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.92 kB
  Total+kin.   -28.348     -24.905     -27.522       3.790      -2.917      -0.558
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12601      0.22948      6.48990         0.029485      0.081070     -0.040395
      0.33322     -3.98060      4.79326        -0.188058      0.209294      0.048980
      1.04531     -2.75071      4.79312        -0.169102     -0.549788     -0.035682
      0.29501     -2.00597      5.13109         0.062224     -0.027724     -0.038876
      1.39696     -2.52200      3.76889        -0.017969     -0.141123      0.003639
      1.87299     -2.76029      5.52168        -0.071619     -0.152444      0.014347
     -5.02518     -1.76164      9.71786         0.001665      0.025655      0.015735
     -4.20467     -3.37739      7.78786        -0.005186      0.006264     -0.004737
     -3.33938     -0.86178      7.87388        -0.008892      0.012627      0.006981
     -1.75584      0.13374      9.79165         0.016099     -0.003972      0.000175
     -1.74309      1.34667      2.42633         0.010278      0.009752      0.002918
     -1.72159      1.12675      7.34962        -0.018366      0.030297      0.020824
     -1.04316      1.89590      4.89486         0.012789     -0.020209     -0.002626
     -0.79193      3.52036      6.96796        -0.042762      0.001900     -0.001833
     -0.74055     -1.34110      7.78294        -0.012573     -0.013875     -0.014776
     -0.52551     -1.04392     11.90063         0.003883      0.005210      0.000862
     -4.36065      2.01828      9.65656         0.281417      0.013272      0.014841
      0.72771     -3.49327      7.68234         0.027173      0.007603     -0.054797
      0.84650      5.56955      6.65755         0.000911     -0.011194     -0.001739
      0.77363      1.10664      3.05865         0.016871      0.024976     -0.112886
      0.87924     -1.86770      9.83218        -0.007751     -0.002486     -0.006770
      0.87821      1.43113      6.70670        -0.001810      0.024873      0.106856
      1.47954     -4.91842      9.80350        -0.007956      0.005699     -0.004789
      1.92677     -1.15278      7.52598        -0.013988     -0.034233     -0.087464
      1.96911     -0.43295      4.86023         0.024592      0.268838      0.060571
     -2.08882      1.06047     12.22003         0.020981      0.030265     -0.027929
     -5.85261     -1.32696      7.24055         0.003160      0.007998      0.000968
     -1.75307      5.94981      7.17778        -0.022813     -0.055500      0.121301
     -0.58563     -5.67167      8.25393        -0.001482      0.055377     -0.202235
      3.69937      0.89934      6.62618         0.019487      0.014320      0.110407
      4.54435      3.39268      6.99075         0.012941      0.007133      0.002243
     -4.60378     -1.84094      8.14870        -0.004228      0.001139      0.018725
     -1.87177     -0.24995      8.20107         0.003314      0.019817      0.001268
     -1.86743     -0.30653     11.36343        -0.005811      0.010244     -0.000946
     -0.66630      5.03323      6.38863        -0.045352      0.035251      0.055261
     -0.60313      1.96056      6.47203         0.020085      0.001223      0.016234
     -0.56297      1.96610      3.34117         0.047769     -0.018109     -0.015527
      0.73264     -1.93363      8.22361         0.015745      0.015898     -0.022710
      0.75694     -1.94243     11.43919         0.005968      0.003403      0.002017
      0.87986     -4.99896      8.30441        -0.008203      0.003350     -0.027434
      2.09111      0.23833      3.41358         0.008747      0.099632      0.053699
      4.92759      1.87704      6.46628         0.008337     -0.001722      0.025298
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40309535 eV

  ML energy  without entropy=     -320.40309535  ML energy(sigma->0) =     -320.40309535

      MLFF:  cpu time      0.0169: real time      0.0184
     LOOP+:  cpu time      0.0169: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.53114070 E(eV): -.32040310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      372  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21870   -12.47739   -13.81832     1.92514    -1.46415    -0.27886
  in kB     -28.31411   -24.84659   -27.51681     3.83358    -2.91559    -0.55529
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -28.314     -24.846     -27.517       3.834      -2.916      -0.555
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12603      0.22953      6.48988         0.029360      0.081399     -0.037747
      0.33299     -3.98033      4.79332        -0.188209      0.199038      0.048319
      1.04509     -2.75141      4.79308        -0.160015     -0.530433     -0.035361
      0.29532     -2.00612      5.13090         0.061716     -0.026052     -0.038481
      1.39687     -2.52270      3.76891        -0.016458     -0.139614      0.002569
      1.87263     -2.76105      5.52174        -0.069603     -0.151224      0.015014
     -5.02518     -1.76161      9.71787         0.001562      0.025729      0.015865
     -4.20468     -3.37739      7.78786        -0.005204      0.006260     -0.004597
     -3.33939     -0.86177      7.87389        -0.008820      0.012593      0.006988
     -1.75583      0.13374      9.79165         0.016057     -0.004103      0.000163
     -1.74308      1.34668      2.42633         0.010338      0.009677      0.002869
     -1.72160      1.12678      7.34964        -0.018206      0.030121      0.020682
     -1.04315      1.89588      4.89486         0.013194     -0.020355     -0.002600
     -0.79197      3.52036      6.96796        -0.042738      0.001982     -0.001980
     -0.74056     -1.34112      7.78292        -0.012584     -0.013685     -0.014617
     -0.52551     -1.04392     11.90064         0.003808      0.005216      0.000840
     -4.36039      2.01830      9.65658         0.270843      0.002502      0.014792
      0.72774     -3.49326      7.68229         0.027214      0.007649     -0.054291
      0.84650      5.56954      6.65755         0.000823     -0.011073     -0.001653
      0.77365      1.10666      3.05854         0.016919      0.024848     -0.112496
      0.87923     -1.86770      9.83217        -0.007668     -0.002450     -0.006874
      0.87821      1.43115      6.70680        -0.001711      0.024823      0.106624
      1.47954     -4.91842      9.80350        -0.008400      0.005469     -0.004834
      1.92675     -1.15282      7.52590        -0.014028     -0.033975     -0.087488
      1.96913     -0.43270      4.86028         0.023679      0.265181      0.059827
     -2.08880      1.06050     12.22001         0.021019      0.030116     -0.027716
     -5.85261     -1.32696      7.24055         0.003147      0.007958      0.000979
     -1.75310      5.94976      7.17790        -0.022615     -0.055568      0.121379
     -0.58563     -5.67162      8.25374        -0.001746      0.055046     -0.201526
      3.69939      0.89935      6.62628         0.019316      0.014274      0.110120
      4.54436      3.39268      6.99076         0.012930      0.007113      0.002232
     -4.60378     -1.84094      8.14871        -0.004202      0.001359      0.018853
     -1.87177     -0.24994      8.20107         0.003265      0.019809      0.001187
     -1.86743     -0.30653     11.36343        -0.005767      0.010272     -0.000963
     -0.66632      5.03325      6.38866        -0.045315      0.035162      0.055336
     -0.60312      1.96056      6.47204         0.019684      0.001431      0.016536
     -0.56294      1.96609      3.34116         0.047484     -0.017785     -0.015562
      0.73265     -1.93362      8.22360         0.015531      0.015723     -0.023035
      0.75695     -1.94243     11.43919         0.005939      0.003549      0.001907
      0.87986     -4.99895      8.30439        -0.007755      0.003933     -0.027950
      2.09111      0.23838      3.41361         0.008630      0.099546      0.051343
      4.92759      1.87704      6.46629         0.008584     -0.001463      0.025348
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40415602 eV

  ML energy  without entropy=     -320.40415602  ML energy(sigma->0) =     -320.40415602

      MLFF:  cpu time      0.0186: real time      0.0189
     LOOP+:  cpu time      0.0186: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.53264638 E(eV): -.32040416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      373  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20194   -12.44849   -13.81582     1.94683    -1.46342    -0.27756
  in kB     -28.28073   -24.78904   -27.51184     3.87677    -2.91415    -0.55271
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -28.281     -24.789     -27.512       3.877      -2.914      -0.553
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12605      0.22957      6.48985         0.029228      0.081721     -0.035083
      0.33275     -3.98007      4.79338        -0.188271      0.188942      0.047650
      1.04489     -2.75209      4.79303        -0.151141     -0.511474     -0.035035
      0.29564     -2.00625      5.13070         0.061218     -0.024375     -0.038091
      1.39678     -2.52341      3.76892        -0.014938     -0.138074      0.001534
      1.87228     -2.76182      5.52182        -0.067592     -0.149960      0.015649
     -5.02518     -1.76159      9.71789         0.001458      0.025806      0.015994
     -4.20468     -3.37738      7.78785        -0.005221      0.006258     -0.004454
     -3.33940     -0.86175      7.87390        -0.008747      0.012560      0.006995
     -1.75581      0.13373      9.79165         0.016011     -0.004232      0.000152
     -1.74307      1.34669      2.42634         0.010399      0.009602      0.002818
     -1.72162      1.12681      7.34966        -0.018046      0.029942      0.020539
     -1.04314      1.89587      4.89485         0.013607     -0.020501     -0.002572
     -0.79201      3.52037      6.96796        -0.042712      0.002063     -0.002127
     -0.74057     -1.34113      7.78291        -0.012591     -0.013494     -0.014456
     -0.52550     -1.04391     11.90064         0.003733      0.005220      0.000818
     -4.36012      2.01831      9.65659         0.260376     -0.008089      0.014752
      0.72776     -3.49325      7.68224         0.027253      0.007696     -0.053781
      0.84650      5.56953      6.65755         0.000733     -0.010946     -0.001567
      0.77367      1.10669      3.05844         0.016961      0.024724     -0.112099
      0.87923     -1.86771      9.83217        -0.007584     -0.002413     -0.006980
      0.87820      1.43118      6.70690        -0.001614      0.024777      0.106385
      1.47953     -4.91841      9.80349        -0.008853      0.005234     -0.004881
      1.92674     -1.15285      7.52582        -0.014068     -0.033715     -0.087498
      1.96915     -0.43245      4.86034         0.022776      0.261523      0.059065
     -2.08878      1.06053     12.21998         0.021056      0.029963     -0.027501
     -5.85260     -1.32695      7.24055         0.003134      0.007917      0.000990
     -1.75312      5.94971      7.17801        -0.022414     -0.055637      0.121438
     -0.58563     -5.67156      8.25355        -0.002003      0.054717     -0.200803
      3.69941      0.89936      6.62639         0.019147      0.014230      0.109824
      4.54437      3.39269      6.99076         0.012919      0.007094      0.002220
     -4.60378     -1.84094      8.14872        -0.004177      0.001582      0.018983
     -1.87177     -0.24992      8.20107         0.003217      0.019793      0.001103
     -1.86743     -0.30652     11.36343        -0.005718      0.010292     -0.000977
     -0.66635      5.03327      6.38869        -0.045268      0.035066      0.055404
     -0.60311      1.96056      6.47205         0.019281      0.001638      0.016836
     -0.56292      1.96608      3.34115         0.047194     -0.017455     -0.015596
      0.73265     -1.93362      8.22358         0.015314      0.015549     -0.023361
      0.75695     -1.94243     11.43919         0.005910      0.003699      0.001792
      0.87985     -4.99895      8.30438        -0.007304      0.004517     -0.028465
      2.09112      0.23844      3.41364         0.008510      0.099443      0.048988
      4.92759      1.87704      6.46631         0.008829     -0.001203      0.025396
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40519162 eV

  ML energy  without entropy=     -320.40519162  ML energy(sigma->0) =     -320.40519162

      MLFF:  cpu time      0.0127: real time      0.0218
     LOOP+:  cpu time      0.0127: real time      0.0218

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.53415960 E(eV): -.32040519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      374  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18545   -12.42020   -13.81342     1.96811    -1.46268    -0.27627
  in kB     -28.24789   -24.73271   -27.50707     3.91915    -2.91268    -0.55015
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -28.248     -24.732     -27.507       3.919      -2.913      -0.550
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12606      0.22962      6.48983         0.029089      0.082036     -0.032404
      0.33251     -3.97982      4.79344        -0.188244      0.179013      0.046971
      1.04468     -2.75277      4.79299        -0.142490     -0.492928     -0.034705
      0.29596     -2.00638      5.13050         0.060730     -0.022696     -0.037705
      1.39670     -2.52413      3.76893        -0.013412     -0.136505      0.000535
      1.87192     -2.76260      5.52190        -0.065590     -0.148654      0.016251
     -5.02518     -1.76156      9.71790         0.001351      0.025885      0.016122
     -4.20469     -3.37737      7.78785        -0.005239      0.006258     -0.004307
     -3.33941     -0.86174      7.87390        -0.008674      0.012529      0.007004
     -1.75580      0.13373      9.79165         0.015963     -0.004360      0.000140
     -1.74306      1.34670      2.42634         0.010460      0.009526      0.002764
     -1.72164      1.12684      7.34968        -0.017887      0.029760      0.020396
     -1.04313      1.89585      4.89485         0.014029     -0.020648     -0.002542
     -0.79205      3.52037      6.96795        -0.042685      0.002142     -0.002275
     -0.74058     -1.34114      7.78289        -0.012596     -0.013302     -0.014294
     -0.52550     -1.04391     11.90064         0.003658      0.005223      0.000795
     -4.35986      2.01831      9.65660         0.250030     -0.018488      0.014722
      0.72779     -3.49325      7.68218         0.027288      0.007743     -0.053266
      0.84650      5.56952      6.65755         0.000642     -0.010812     -0.001479
      0.77368      1.10671      3.05833         0.016995      0.024603     -0.111696
      0.87922     -1.86771      9.83216        -0.007497     -0.002375     -0.007087
      0.87820      1.43120      6.70701        -0.001521      0.024735      0.106141
      1.47952     -4.91841      9.80349        -0.009315      0.004995     -0.004928
      1.92673     -1.15288      7.52573        -0.014109     -0.033452     -0.087492
      1.96918     -0.43219      4.86040         0.021882      0.257864      0.058286
     -2.08876      1.06056     12.21995         0.021092      0.029805     -0.027286
     -5.85260     -1.32694      7.24055         0.003120      0.007876      0.001002
     -1.75314      5.94966      7.17813        -0.022208     -0.055709      0.121476
     -0.58563     -5.67151      8.25335        -0.002252      0.054390     -0.200066
      3.69943      0.89938      6.62649         0.018979      0.014189      0.109520
      4.54438      3.39270      6.99076         0.012907      0.007078      0.002207
     -4.60378     -1.84094      8.14873        -0.004152      0.001806      0.019115
     -1.87177     -0.24991      8.20107         0.003171      0.019767      0.001017
     -1.86744     -0.30652     11.36343        -0.005665      0.010303     -0.000989
     -0.66637      5.03328      6.38872        -0.045212      0.034964      0.055466
     -0.60310      1.96056      6.47205         0.018879      0.001845      0.017135
     -0.56289      1.96607      3.34114         0.046899     -0.017120     -0.015629
      0.73266     -1.93361      8.22357         0.015092      0.015376     -0.023689
      0.75695     -1.94243     11.43919         0.005882      0.003851      0.001673
      0.87985     -4.99895      8.30436        -0.006851      0.005102     -0.028978
      2.09112      0.23849      3.41367         0.008386      0.099324      0.046636
      4.92760      1.87704      6.46632         0.009074     -0.000941      0.025442
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40620307 eV

  ML energy  without entropy=     -320.40620307  ML energy(sigma->0) =     -320.40620307

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.53568052 E(eV): -.32040620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      375  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16924   -12.39256   -13.81114     1.98896    -1.46193    -0.27500
  in kB     -28.21562   -24.67765   -27.50251     3.96067    -2.91119    -0.54761
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -28.216     -24.677     -27.502       3.961      -2.911      -0.548
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12608      0.22967      6.48981         0.028942      0.082342     -0.029713
      0.33226     -3.97957      4.79350        -0.188127      0.169260      0.046282
      1.04449     -2.75344      4.79294        -0.134072     -0.474814     -0.034372
      0.29628     -2.00651      5.13030         0.060255     -0.021018     -0.037326
      1.39662     -2.52486      3.76894        -0.011881     -0.134908     -0.000425
      1.87157     -2.76339      5.52198        -0.063600     -0.147305      0.016818
     -5.02518     -1.76154      9.71792         0.001244      0.025967      0.016250
     -4.20469     -3.37737      7.78784        -0.005256      0.006261     -0.004155
     -3.33942     -0.86173      7.87391        -0.008601      0.012500      0.007013
     -1.75578      0.13372      9.79165         0.015911     -0.004485      0.000128
     -1.74305      1.34671      2.42634         0.010522      0.009448      0.002709
     -1.72166      1.12686      7.34970        -0.017729      0.029576      0.020253
     -1.04311      1.89583      4.89485         0.014458     -0.020796     -0.002510
     -0.79210      3.52037      6.96795        -0.042656      0.002220     -0.002423
     -0.74059     -1.34116      7.78288        -0.012598     -0.013108     -0.014131
     -0.52550     -1.04390     11.90064         0.003584      0.005225      0.000773
     -4.35961      2.01830      9.65662         0.239817     -0.028678      0.014701
      0.72782     -3.49324      7.68213         0.027322      0.007791     -0.052746
      0.84650      5.56951      6.65755         0.000549     -0.010673     -0.001390
      0.77370      1.10673      3.05822         0.017023      0.024487     -0.111287
      0.87921     -1.86771      9.83215        -0.007407     -0.002336     -0.007197
      0.87820      1.43122      6.70711        -0.001431      0.024698      0.105891
      1.47951     -4.91840      9.80348        -0.009785      0.004750     -0.004977
      1.92671     -1.15291      7.52564        -0.014150     -0.033187     -0.087470
      1.96920     -0.43193      4.86045         0.020999      0.254207      0.057488
     -2.08874      1.06059     12.21993         0.021127      0.029644     -0.027069
     -5.85260     -1.32693      7.24055         0.003106      0.007834      0.001015
     -1.75316      5.94960      7.17825        -0.021998     -0.055784      0.121493
     -0.58564     -5.67146      8.25316        -0.002494      0.054066     -0.199316
      3.69944      0.89939      6.62660         0.018812      0.014151      0.109207
      4.54440      3.39270      6.99076         0.012895      0.007063      0.002194
     -4.60379     -1.84094      8.14874        -0.004128      0.002032      0.019248
     -1.87177     -0.24990      8.20107         0.003126      0.019733      0.000927
     -1.86744     -0.30651     11.36342        -0.005608      0.010305     -0.000997
     -0.66640      5.03330      6.38875        -0.045147      0.034855      0.055521
     -0.60309      1.96056      6.47206         0.018476      0.002050      0.017433
     -0.56286      1.96606      3.34113         0.046600     -0.016780     -0.015660
      0.73267     -1.93360      8.22356         0.014866      0.015204     -0.024018
      0.75695     -1.94242     11.43919         0.005853      0.004005      0.001550
      0.87985     -4.99895      8.30435        -0.006397      0.005686     -0.029489
      2.09113      0.23855      3.41370         0.008259      0.099188      0.044291
      4.92760      1.87704      6.46633         0.009316     -0.000677      0.025485
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40719130 eV

  ML energy  without entropy=     -320.40719130  ML energy(sigma->0) =     -320.40719130

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.53720931 E(eV): -.32040719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      376  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15334   -12.36559   -13.80897     2.00935    -1.46117    -0.27373
  in kB     -28.18396   -24.62395   -27.49819     4.00128    -2.90967    -0.54509
  external pressure =      -26.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.77 kB
  Total+kin.   -28.184     -24.624     -27.498       4.001      -2.910      -0.545
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12610      0.22972      6.48979         0.028789      0.082640     -0.027012
      0.33200     -3.97934      4.79357        -0.187922      0.159690      0.045584
      1.04430     -2.75409      4.79290        -0.125894     -0.457152     -0.034034
      0.29661     -2.00663      5.13010         0.059793     -0.019343     -0.036953
      1.39656     -2.52559      3.76894        -0.010347     -0.133284     -0.001344
      1.87121     -2.76419      5.52207        -0.061623     -0.145914      0.017349
     -5.02517     -1.76151      9.71793         0.001134      0.026051      0.016377
     -4.20470     -3.37736      7.78784        -0.005273      0.006267     -0.004000
     -3.33943     -0.86172      7.87392        -0.008527      0.012472      0.007024
     -1.75577      0.13372      9.79165         0.015856     -0.004609      0.000115
     -1.74304      1.34672      2.42635         0.010585      0.009369      0.002651
     -1.72168      1.12690      7.34972        -0.017572      0.029388      0.020110
     -1.04310      1.89580      4.89485         0.014895     -0.020944     -0.002477
     -0.79214      3.52037      6.96795        -0.042627      0.002297     -0.002571
     -0.74061     -1.34117      7.78287        -0.012598     -0.012914     -0.013968
     -0.52549     -1.04390     11.90064         0.003510      0.005225      0.000750
     -4.35936      2.01827      9.65663         0.229748     -0.038644      0.014690
      0.72784     -3.49323      7.68208         0.027352      0.007840     -0.052222
      0.84650      5.56950      6.65755         0.000455     -0.010527     -0.001300
      0.77372      1.10676      3.05810         0.017043      0.024376     -0.110872
      0.87920     -1.86771      9.83215        -0.007315     -0.002296     -0.007309
      0.87820      1.43125      6.70722        -0.001344      0.024665      0.105635
      1.47950     -4.91840      9.80348        -0.010263      0.004501     -0.005026
      1.92670     -1.15295      7.52555        -0.014192     -0.032920     -0.087432
      1.96922     -0.43167      4.86051         0.020126      0.250553      0.056673
     -2.08872      1.06062     12.21990         0.021161      0.029478     -0.026851
     -5.85259     -1.32692      7.24056         0.003091      0.007791      0.001029
     -1.75318      5.94954      7.17837        -0.021784     -0.055861      0.121488
     -0.58564     -5.67140      8.25295        -0.002728      0.053744     -0.198553
      3.69946      0.89941      6.62671         0.018648      0.014116      0.108886
      4.54441      3.39271      6.99077         0.012883      0.007050      0.002180
     -4.60379     -1.84094      8.14875        -0.004104      0.002261      0.019383
     -1.87176     -0.24989      8.20107         0.003081      0.019689      0.000836
     -1.86744     -0.30650     11.36342        -0.005547      0.010298     -0.001002
     -0.66642      5.03332      6.38878        -0.045071      0.034739      0.055569
     -0.60308      1.96056      6.47207         0.018074      0.002255      0.017728
     -0.56284      1.96605      3.34113         0.046298     -0.016435     -0.015689
      0.73268     -1.93359      8.22354         0.014637      0.015033     -0.024348
      0.75696     -1.94242     11.43919         0.005825      0.004162      0.001423
      0.87984     -4.99894      8.30433        -0.005941      0.006270     -0.029997
      2.09113      0.23860      3.41372         0.008129      0.099034      0.041954
      4.92761      1.87704      6.46635         0.009556     -0.000412      0.025526
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40815729 eV

  ML energy  without entropy=     -320.40815729  ML energy(sigma->0) =     -320.40815729

      MLFF:  cpu time      0.0098: real time      0.0189
     LOOP+:  cpu time      0.0098: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.53874617 E(eV): -.32040816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      377  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13777   -12.33934   -13.80692     2.02926    -1.46040    -0.27247
  in kB     -28.15295   -24.57167   -27.49412     4.04093    -2.90814    -0.54259
  external pressure =      -26.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.74 kB
  Total+kin.   -28.153     -24.571     -27.494       4.041      -2.908      -0.543
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12612      0.22977      6.48978         0.028629      0.082928     -0.024304
      0.33174     -3.97911      4.79363        -0.187627      0.150311      0.044876
      1.04412     -2.75475      4.79285        -0.117965     -0.439958     -0.033693
      0.29694     -2.00674      5.12989         0.059344     -0.017676     -0.036588
      1.39649     -2.52634      3.76894        -0.008812     -0.131635     -0.002219
      1.87086     -2.76501      5.52217        -0.059664     -0.144482      0.017842
     -5.02517     -1.76149      9.71795         0.001024      0.026138      0.016502
     -4.20471     -3.37735      7.78784        -0.005290      0.006276     -0.003841
     -3.33943     -0.86170      7.87392        -0.008453      0.012446      0.007036
     -1.75575      0.13371      9.79165         0.015797     -0.004731      0.000102
     -1.74303      1.34673      2.42635         0.010648      0.009290      0.002591
     -1.72169      1.12693      7.34974        -0.017416      0.029198      0.019968
     -1.04308      1.89578      4.89484         0.015340     -0.021092     -0.002442
     -0.79219      3.52038      6.96795        -0.042595      0.002372     -0.002719
     -0.74062     -1.34118      7.78285        -0.012594     -0.012719     -0.013803
     -0.52549     -1.04389     11.90064         0.003436      0.005224      0.000727
     -4.35911      2.01824      9.65665         0.219836     -0.048373      0.014689
      0.72787     -3.49322      7.68202         0.027380      0.007889     -0.051693
      0.84650      5.56948      6.65755         0.000359     -0.010375     -0.001209
      0.77373      1.10678      3.05799         0.017056      0.024268     -0.110452
      0.87920     -1.86772      9.83214        -0.007221     -0.002254     -0.007423
      0.87820      1.43128      6.70733        -0.001261      0.024637      0.105374
      1.47949     -4.91839      9.80347        -0.010750      0.004247     -0.005075
      1.92668     -1.15298      7.52546        -0.014234     -0.032652     -0.087376
      1.96924     -0.43141      4.86057         0.019264      0.246906      0.055840
     -2.08870      1.06065     12.21987         0.021194      0.029308     -0.026632
     -5.85259     -1.32692      7.24056         0.003076      0.007748      0.001044
     -1.75321      5.94949      7.17850        -0.021566     -0.055940      0.121459
     -0.58564     -5.67134      8.25274        -0.002953      0.053425     -0.197776
      3.69948      0.89942      6.62683         0.018485      0.014084      0.108557
      4.54442      3.39272      6.99077         0.012871      0.007040      0.002166
     -4.60379     -1.84094      8.14876        -0.004080      0.002491      0.019519
     -1.87176     -0.24988      8.20107         0.003038      0.019636      0.000742
     -1.86745     -0.30650     11.36342        -0.005481      0.010282     -0.001005
     -0.66645      5.03335      6.38882        -0.044984      0.034616      0.055609
     -0.60307      1.96056      6.47208         0.017673      0.002458      0.018021
     -0.56281      1.96604      3.34112         0.045991     -0.016085     -0.015716
      0.73269     -1.93358      8.22353         0.014403      0.014863     -0.024678
      0.75696     -1.94242     11.43920         0.005797      0.004322      0.001291
      0.87984     -4.99894      8.30431        -0.005485      0.006852     -0.030503
      2.09114      0.23866      3.41375         0.007995      0.098862      0.039628
      4.92762      1.87704      6.46636         0.009794     -0.000147      0.025564
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.40910203 eV

  ML energy  without entropy=     -320.40910203  ML energy(sigma->0) =     -320.40910203

      MLFF:  cpu time      0.0099: real time      0.0184
     LOOP+:  cpu time      0.0099: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.54029124 E(eV): -.32040910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      378  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12254   -12.31383   -13.80500     2.04866    -1.45962    -0.27123
  in kB     -28.12262   -24.52088   -27.49030     4.07956    -2.90658    -0.54011
  external pressure =      -26.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.71 kB
  Total+kin.   -28.123     -24.521     -27.490       4.080      -2.907      -0.540
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12613      0.22982      6.48976         0.028461      0.083207     -0.021591
      0.33148     -3.97888      4.79369        -0.187243      0.141130      0.044158
      1.04394     -2.75539      4.79280        -0.110294     -0.423248     -0.033348
      0.29728     -2.00685      5.12968         0.058909     -0.016018     -0.036231
      1.39644     -2.52710      3.76893        -0.007278     -0.129963     -0.003048
      1.87052     -2.76584      5.52226        -0.057725     -0.143009      0.018295
     -5.02517     -1.76146      9.71797         0.000911      0.026227      0.016627
     -4.20471     -3.37735      7.78783        -0.005306      0.006288     -0.003678
     -3.33944     -0.86169      7.87393        -0.008379      0.012422      0.007049
     -1.75573      0.13371      9.79165         0.015735     -0.004850      0.000089
     -1.74302      1.34674      2.42635         0.010712      0.009209      0.002529
     -1.72171      1.12696      7.34976        -0.017262      0.029005      0.019826
     -1.04307      1.89576      4.89484         0.015794     -0.021242     -0.002405
     -0.79223      3.52038      6.96794        -0.042563      0.002445     -0.002866
     -0.74063     -1.34120      7.78284        -0.012587     -0.012523     -0.013638
     -0.52548     -1.04389     11.90064         0.003364      0.005222      0.000704
     -4.35887      2.01819      9.65666         0.210092     -0.057849      0.014699
      0.72790     -3.49322      7.68197         0.027405      0.007939     -0.051161
      0.84650      5.56947      6.65754         0.000262     -0.010216     -0.001117
      0.77375      1.10681      3.05787         0.017060      0.024166     -0.110026
      0.87919     -1.86772      9.83213        -0.007124     -0.002211     -0.007538
      0.87820      1.43130      6.70744        -0.001181      0.024615      0.105107
      1.47948     -4.91839      9.80347        -0.011245      0.003988     -0.005125
      1.92667     -1.15302      7.52537        -0.014277     -0.032382     -0.087303
      1.96926     -0.43114      4.86063         0.018414      0.243265      0.054991
     -2.08868      1.06068     12.21984         0.021226      0.029134     -0.026412
     -5.85259     -1.32691      7.24056         0.003060      0.007704      0.001060
     -1.75323      5.94943      7.17863        -0.021344     -0.056021      0.121407
     -0.58564     -5.67129      8.25253        -0.003169      0.053108     -0.196986
      3.69950      0.89944      6.62694         0.018325      0.014054      0.108220
      4.54444      3.39273      6.99077         0.012858      0.007031      0.002150
     -4.60379     -1.84094      8.14878        -0.004057      0.002723      0.019658
     -1.87176     -0.24987      8.20107         0.002997      0.019574      0.000645
     -1.86745     -0.30649     11.36342        -0.005412      0.010257     -0.001004
     -0.66648      5.03337      6.38885        -0.044887      0.034486      0.055641
     -0.60306      1.96057      6.47210         0.017273      0.002659      0.018311
     -0.56278      1.96603      3.34111         0.045680     -0.015730     -0.015741
      0.73270     -1.93357      8.22351         0.014165      0.014695     -0.025009
      0.75697     -1.94242     11.43920         0.005770      0.004483      0.001155
      0.87983     -4.99894      8.30429        -0.005028      0.007432     -0.031006
      2.09114      0.23872      3.41377         0.007859      0.098672      0.037315
      4.92762      1.87704      6.46638         0.010029      0.000120      0.025600
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41002652 eV

  ML energy  without entropy=     -320.41002652  ML energy(sigma->0) =     -320.41002652

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.54184469 E(eV): -.32041003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      379  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10768   -12.28910   -13.80324     2.06753    -1.45882    -0.27000
  in kB     -28.09302   -24.47164   -27.48678     4.11714    -2.90499    -0.53765
  external pressure =      -26.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.68 kB
  Total+kin.   -28.093     -24.471     -27.487       4.117      -2.905      -0.538
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12615      0.22987      6.48974         0.028287      0.083476     -0.018875
      0.33120     -3.97867      4.79376        -0.186771      0.132155      0.043430
      1.04377     -2.75602      4.79275        -0.102886     -0.407038     -0.033000
      0.29763     -2.00695      5.12947         0.058489     -0.014373     -0.035883
      1.39639     -2.52786      3.76891        -0.005748     -0.128269     -0.003830
      1.87017     -2.76668      5.52237        -0.055807     -0.141497      0.018706
     -5.02517     -1.76143      9.71799         0.000798      0.026319      0.016750
     -4.20472     -3.37734      7.78783        -0.005323      0.006304     -0.003511
     -3.33945     -0.86168      7.87394        -0.008305      0.012399      0.007062
     -1.75571      0.13370      9.79166         0.015669     -0.004967      0.000075
     -1.74301      1.34675      2.42635         0.010776      0.009127      0.002464
     -1.72173      1.12699      7.34978        -0.017109      0.028809      0.019684
     -1.04305      1.89574      4.89484         0.016255     -0.021391     -0.002367
     -0.79228      3.52038      6.96794        -0.042528      0.002516     -0.003013
     -0.74065     -1.34121      7.78282        -0.012578     -0.012327     -0.013472
     -0.52548     -1.04388     11.90064         0.003292      0.005218      0.000680
     -4.35863      2.01814      9.65668         0.200528     -0.067060      0.014720
      0.72793     -3.49321      7.68191         0.027427      0.007990     -0.050624
      0.84650      5.56946      6.65754         0.000162     -0.010051     -0.001021
      0.77377      1.10684      3.05775         0.017057      0.024068     -0.109594
      0.87918     -1.86772      9.83212        -0.007026     -0.002167     -0.007656
      0.87819      1.43133      6.70756        -0.001106      0.024597      0.104834
      1.47947     -4.91838      9.80346        -0.011748      0.003724     -0.005176
      1.92665     -1.15305      7.52527        -0.014319     -0.032111     -0.087213
      1.96929     -0.43087      4.86069         0.017576      0.239635      0.054126
     -2.08865      1.06071     12.21981         0.021258      0.028956     -0.026191
     -5.85258     -1.32690      7.24056         0.003044      0.007660      0.001076
     -1.75325      5.94937      7.17876        -0.021119     -0.056105      0.121331
     -0.58565     -5.67123      8.25232        -0.003377      0.052795     -0.196184
      3.69952      0.89945      6.62706         0.018167      0.014028      0.107875
      4.54445      3.39273      6.99077         0.012845      0.007026      0.002134
     -4.60380     -1.84093      8.14879        -0.004035      0.002957      0.019798
     -1.87176     -0.24986      8.20107         0.002956      0.019502      0.000547
     -1.86745     -0.30648     11.36342        -0.005338      0.010223     -0.001000
     -0.66651      5.03339      6.38888        -0.044778      0.034348      0.055664
     -0.60305      1.96057      6.47211         0.016874      0.002859      0.018599
     -0.56275      1.96602      3.34110         0.045366     -0.015371     -0.015765
      0.73271     -1.93356      8.22350         0.013924      0.014528     -0.025340
      0.75697     -1.94241     11.43920         0.005744      0.004648      0.001014
      0.87983     -4.99893      8.30428        -0.004572      0.008009     -0.031506
      2.09115      0.23878      3.41380         0.007719      0.098464      0.035019
      4.92763      1.87704      6.46639         0.010261      0.000388      0.025632
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41093180 eV

  ML energy  without entropy=     -320.41093180  ML energy(sigma->0) =     -320.41093180

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.54340668 E(eV): -.32041093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      380  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09319   -12.26518   -13.80161     2.08585    -1.45802    -0.26878
  in kB     -28.06417   -24.42400   -27.48353     4.15361    -2.90340    -0.53523
  external pressure =      -26.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.66 kB
  Total+kin.   -28.064     -24.424     -27.483       4.154      -2.903      -0.535
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12617      0.22993      6.48973         0.028105      0.083735     -0.016161
      0.33092     -3.97846      4.79383        -0.186211      0.123391      0.042692
      1.04361     -2.75664      4.79270        -0.095747     -0.391343     -0.032649
      0.29798     -2.00704      5.12925         0.058085     -0.012745     -0.035544
      1.39635     -2.52863      3.76889        -0.004223     -0.126557     -0.004563
      1.86983     -2.76753      5.52248        -0.053917     -0.139946      0.019077
     -5.02517     -1.76140      9.71801         0.000683      0.026412      0.016871
     -4.20472     -3.37733      7.78782        -0.005339      0.006323     -0.003340
     -3.33946     -0.86166      7.87395        -0.008230      0.012377      0.007077
     -1.75570      0.13370      9.79166         0.015601     -0.005082      0.000061
     -1.74300      1.34676      2.42636         0.010840      0.009045      0.002397
     -1.72175      1.12702      7.34981        -0.016958      0.028610      0.019542
     -1.04303      1.89571      4.89484         0.016724     -0.021541     -0.002326
     -0.79233      3.52038      6.96794        -0.042492      0.002586     -0.003160
     -0.74066     -1.34122      7.78281        -0.012565     -0.012130     -0.013305
     -0.52548     -1.04388     11.90064         0.003221      0.005212      0.000657
     -4.35840      2.01807      9.65670         0.191155     -0.075991      0.014752
      0.72796     -3.49320      7.68185         0.027446      0.008042     -0.050085
      0.84650      5.56945      6.65754         0.000062     -0.009879     -0.000926
      0.77379      1.10686      3.05763         0.017045      0.023975     -0.109158
      0.87917     -1.86772      9.83211        -0.006924     -0.002122     -0.007776
      0.87819      1.43136      6.70768        -0.001035      0.024585      0.104557
      1.47946     -4.91838      9.80345        -0.012259      0.003456     -0.005227
      1.92664     -1.15309      7.52518        -0.014362     -0.031838     -0.087103
      1.96931     -0.43060      4.86076         0.016750      0.236017      0.053246
     -2.08863      1.06074     12.21978         0.021288      0.028773     -0.025970
     -5.85258     -1.32689      7.24056         0.003027      0.007615      0.001094
     -1.75328      5.94930      7.17890        -0.020891     -0.056192      0.121230
     -0.58565     -5.67117      8.25210        -0.003574      0.052486     -0.195368
      3.69954      0.89947      6.62718         0.018011      0.014005      0.107522
      4.54447      3.39274      6.99077         0.012832      0.007022      0.002117
     -4.60380     -1.84093      8.14880        -0.004014      0.003193      0.019939
     -1.87176     -0.24984      8.20107         0.002916      0.019421      0.000447
     -1.86746     -0.30648     11.36342        -0.005260      0.010180     -0.000993
     -0.66654      5.03341      6.38892        -0.044658      0.034203      0.055678
     -0.60304      1.96057      6.47212         0.016477      0.003056      0.018884
     -0.56272      1.96601      3.34109         0.045048     -0.015007     -0.015786
      0.73272     -1.93355      8.22348         0.013679      0.014363     -0.025670
      0.75697     -1.94241     11.43920         0.005718      0.004814      0.000868
      0.87983     -4.99893      8.30426        -0.004117      0.008583     -0.032002
      2.09115      0.23885      3.41382         0.007577      0.098236      0.032742
      4.92763      1.87704      6.46641         0.010490      0.000656      0.025661
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41181888 eV

  ML energy  without entropy=     -320.41181888  ML energy(sigma->0) =     -320.41181888

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.54497733 E(eV): -.32041182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      381  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07909   -12.24210   -13.80013     2.10359    -1.45721    -0.26758
  in kB     -28.03610   -24.37804   -27.48059     4.18895    -2.90179    -0.53284
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.63 kB
  Total+kin.   -28.036     -24.378     -27.481       4.189      -2.902      -0.533
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12619      0.22998      6.48972         0.027916      0.083983     -0.013451
      0.33064     -3.97827      4.79389        -0.185565      0.114845      0.041944
      1.04346     -2.75726      4.79265        -0.088884     -0.376173     -0.032295
      0.29833     -2.00713      5.12903         0.057696     -0.011138     -0.035215
      1.39632     -2.52941      3.76887        -0.002707     -0.124827     -0.005244
      1.86950     -2.76839      5.52259        -0.052055     -0.138359      0.019406
     -5.02517     -1.76137      9.71802         0.000566      0.026509      0.016991
     -4.20473     -3.37733      7.78782        -0.005355      0.006345     -0.003164
     -3.33947     -0.86165      7.87396        -0.008156      0.012357      0.007093
     -1.75568      0.13369      9.79166         0.015528     -0.005194      0.000047
     -1.74298      1.34677      2.42636         0.010905      0.008962      0.002328
     -1.72177      1.12705      7.34983        -0.016808      0.028409      0.019401
     -1.04301      1.89569      4.89483         0.017200     -0.021692     -0.002284
     -0.79237      3.52039      6.96793        -0.042455      0.002653     -0.003306
     -0.74068     -1.34124      7.78279        -0.012548     -0.011932     -0.013139
     -0.52547     -1.04387     11.90064         0.003151      0.005204      0.000634
     -4.35818      2.01799      9.65671         0.181983     -0.084630      0.014796
      0.72799     -3.49319      7.68180         0.027462      0.008095     -0.049542
      0.84650      5.56944      6.65754        -0.000040     -0.009701     -0.000830
      0.77381      1.10689      3.05750         0.017026      0.023888     -0.108717
      0.87916     -1.86773      9.83211        -0.006821     -0.002076     -0.007897
      0.87819      1.43138      6.70780        -0.000968      0.024578      0.104274
      1.47944     -4.91837      9.80345        -0.012778      0.003184     -0.005278
      1.92662     -1.15313      7.52508        -0.014405     -0.031565     -0.086975
      1.96933     -0.43033      4.86082         0.015936      0.232414      0.052351
     -2.08860      1.06078     12.21975         0.021318      0.028586     -0.025747
     -5.85258     -1.32688      7.24056         0.003010      0.007570      0.001113
     -1.75330      5.94924      7.17904        -0.020659     -0.056280      0.121104
     -0.58566     -5.67111      8.25187        -0.003762      0.052179     -0.194540
      3.69956      0.89948      6.62731         0.017858      0.013986      0.107162
      4.54448      3.39275      6.99078         0.012818      0.007022      0.002099
     -4.60380     -1.84093      8.14881        -0.003994      0.003432      0.020083
     -1.87175     -0.24983      8.20107         0.002877      0.019330      0.000345
     -1.86746     -0.30647     11.36342        -0.005179      0.010127     -0.000984
     -0.66656      5.03343      6.38896        -0.044527      0.034050      0.055683
     -0.60303      1.96057      6.47213         0.016082      0.003252      0.019165
     -0.56269      1.96600      3.34108         0.044727     -0.014639     -0.015805
      0.73272     -1.93354      8.22347         0.013430      0.014199     -0.026000
      0.75698     -1.94241     11.43920         0.005693      0.004983      0.000718
      0.87983     -4.99892      8.30424        -0.003663      0.009152     -0.032494
      2.09116      0.23891      3.41384         0.007432      0.097989      0.030487
      4.92764      1.87704      6.46643         0.010715      0.000924      0.025687
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41268881 eV

  ML energy  without entropy=     -320.41268881  ML energy(sigma->0) =     -320.41268881

      MLFF:  cpu time      0.0107: real time      0.0132
     LOOP+:  cpu time      0.0107: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.54655680 E(eV): -.32041269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      382  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06541   -12.21987   -13.79881     2.12074    -1.45640    -0.26639
  in kB     -28.00885   -24.33378   -27.47797     4.22310    -2.90016    -0.53047
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.61 kB
  Total+kin.   -28.009     -24.334     -27.478       4.223      -2.900      -0.530
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12621      0.23004      6.48971         0.027720      0.084219     -0.010748
      0.33035     -3.97808      4.79396        -0.184833      0.106523      0.041186
      1.04331     -2.75786      4.79260        -0.082300     -0.361540     -0.031940
      0.29870     -2.00720      5.12881         0.057324     -0.009553     -0.034897
      1.39629     -2.53020      3.76884        -0.001201     -0.123082     -0.005874
      1.86916     -2.76926      5.52271        -0.050224     -0.136737      0.019691
     -5.02517     -1.76134      9.71804         0.000449      0.026607      0.017108
     -4.20474     -3.37732      7.78782        -0.005371      0.006371     -0.002985
     -3.33948     -0.86163      7.87396        -0.008082      0.012339      0.007109
     -1.75566      0.13369      9.79166         0.015453     -0.005305      0.000033
     -1.74297      1.34678      2.42636         0.010970      0.008878      0.002256
     -1.72179      1.12709      7.34985        -0.016661      0.028205      0.019260
     -1.04299      1.89566      4.89483         0.017684     -0.021843     -0.002240
     -0.79242      3.52039      6.96793        -0.042416      0.002718     -0.003451
     -0.74069     -1.34125      7.78277        -0.012528     -0.011734     -0.012972
     -0.52547     -1.04386     11.90064         0.003082      0.005195      0.000610
     -4.35796      2.01790      9.65673         0.173022     -0.092965      0.014852
      0.72803     -3.49318      7.68174         0.027475      0.008149     -0.048996
      0.84650      5.56943      6.65754        -0.000142     -0.009516     -0.000733
      0.77383      1.10692      3.05737         0.016998      0.023805     -0.108272
      0.87916     -1.86773      9.83210        -0.006715     -0.002028     -0.008020
      0.87819      1.43141      6.70792        -0.000906      0.024577      0.103986
      1.47943     -4.91837      9.80344        -0.013304      0.002907     -0.005329
      1.92660     -1.15316      7.52497        -0.014448     -0.031292     -0.086828
      1.96934     -0.43005      4.86088         0.015136      0.228827      0.051442
     -2.08858      1.06081     12.21972         0.021347      0.028395     -0.025525
     -5.85257     -1.32687      7.24056         0.002993      0.007524      0.001132
     -1.75333      5.94917      7.17918        -0.020425     -0.056371      0.120951
     -0.58566     -5.67105      8.25164        -0.003940      0.051877     -0.193700
      3.69959      0.89950      6.62743         0.017707      0.013970      0.106794
      4.54450      3.39276      6.99078         0.012805      0.007023      0.002080
     -4.60380     -1.84093      8.14883        -0.003975      0.003672      0.020228
     -1.87175     -0.24982      8.20107         0.002839      0.019230      0.000241
     -1.86746     -0.30646     11.36342        -0.005093      0.010065     -0.000971
     -0.66659      5.03346      6.38899        -0.044384      0.033889      0.055679
     -0.60301      1.96057      6.47214         0.015689      0.003445      0.019443
     -0.56266      1.96599      3.34107         0.044403     -0.014267     -0.015822
      0.73273     -1.93353      8.22345         0.013177      0.014037     -0.026328
      0.75698     -1.94240     11.43920         0.005669      0.005154      0.000562
      0.87982     -4.99892      8.30421        -0.003212      0.009715     -0.032981
      2.09116      0.23898      3.41387         0.007285      0.097723      0.028256
      4.92765      1.87704      6.46645         0.010936      0.001193      0.025710
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41354261 eV

  ML energy  without entropy=     -320.41354261  ML energy(sigma->0) =     -320.41354261

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.54814520 E(eV): -.32041354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      383  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05214   -12.19853   -13.79766     2.13728    -1.45557    -0.26522
  in kB     -27.98243   -24.29129   -27.47568     4.25602    -2.89853    -0.52813
  external pressure =      -26.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.58 kB
  Total+kin.   -27.982     -24.291     -27.476       4.256      -2.899      -0.528
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12623      0.23010      6.48970         0.027517      0.084444     -0.008056
      0.33005     -3.97790      4.79402        -0.184018      0.098429      0.040419
      1.04317     -2.75845      4.79255        -0.075999     -0.347454     -0.031583
      0.29907     -2.00727      5.12859         0.056967     -0.007996     -0.034589
      1.39628     -2.53100      3.76880         0.000291     -0.121325     -0.006450
      1.86883     -2.77015      5.52284        -0.048428     -0.135081      0.019933
     -5.02517     -1.76131      9.71806         0.000330      0.026708      0.017223
     -4.20474     -3.37731      7.78781        -0.005387      0.006401     -0.002801
     -3.33949     -0.86162      7.87397        -0.008009      0.012321      0.007127
     -1.75564      0.13368      9.79166         0.015374     -0.005412      0.000018
     -1.74296      1.34679      2.42637         0.011036      0.008794      0.002182
     -1.72181      1.12712      7.34988        -0.016515      0.027999      0.019120
     -1.04297      1.89564      4.89483         0.018175     -0.021995     -0.002193
     -0.79247      3.52039      6.96793        -0.042374      0.002780     -0.003595
     -0.74071     -1.34127      7.78276        -0.012505     -0.011536     -0.012805
     -0.52547     -1.04386     11.90064         0.003015      0.005183      0.000586
     -4.35774      2.01779      9.65675         0.164282     -0.100986      0.014919
      0.72806     -3.49317      7.68168         0.027484      0.008204     -0.048447
      0.84650      5.56942      6.65754        -0.000246     -0.009325     -0.000634
      0.77385      1.10695      3.05724         0.016961      0.023729     -0.107823
      0.87915     -1.86773      9.83209        -0.006607     -0.001979     -0.008144
      0.87819      1.43144      6.70805        -0.000849      0.024582      0.103694
      1.47941     -4.91837      9.80344        -0.013836      0.002625     -0.005381
      1.92659     -1.15320      7.52487        -0.014491     -0.031018     -0.086661
      1.96936     -0.42978      4.86094         0.014350      0.225260      0.050521
     -2.08855      1.06084     12.21969         0.021376      0.028200     -0.025302
     -5.85257     -1.32686      7.24056         0.002974      0.007478      0.001152
     -1.75335      5.94910      7.17932        -0.020189     -0.056463      0.120773
     -0.58566     -5.67099      8.25141        -0.004108      0.051578     -0.192848
      3.69961      0.89952      6.62756         0.017560      0.013957      0.106419
      4.54451      3.39277      6.99078         0.012792      0.007028      0.002060
     -4.60381     -1.84093      8.14884        -0.003957      0.003913      0.020375
     -1.87175     -0.24980      8.20107         0.002802      0.019120      0.000136
     -1.86747     -0.30646     11.36342        -0.005004      0.009994     -0.000956
     -0.66662      5.03348      6.38903        -0.044229      0.033720      0.055664
     -0.60300      1.96057      6.47216         0.015298      0.003636      0.019717
     -0.56263      1.96598      3.34106         0.044075     -0.013891     -0.015836
      0.73274     -1.93352      8.22343         0.012921      0.013878     -0.026655
      0.75698     -1.94240     11.43920         0.005646      0.005327      0.000402
      0.87982     -4.99891      8.30419        -0.002763      0.010273     -0.033464
      2.09117      0.23904      3.41389         0.007135      0.097438      0.026054
      4.92765      1.87704      6.46646         0.011152      0.001461      0.025729
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41438131 eV

  ML energy  without entropy=     -320.41438131  ML energy(sigma->0) =     -320.41438131

      MLFF:  cpu time      0.0098: real time      0.0208
     LOOP+:  cpu time      0.0098: real time      0.0208

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.54974264 E(eV): -.32041438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      384  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03933   -12.17810   -13.79668     2.15318    -1.45475    -0.26406
  in kB     -27.95691   -24.25060   -27.47373     4.28769    -2.89688    -0.52582
  external pressure =      -26.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.56 kB
  Total+kin.   -27.957     -24.250     -27.474       4.288      -2.897      -0.526
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12625      0.23016      6.48969         0.027306      0.084656     -0.005378
      0.32975     -3.97773      4.79409        -0.183120      0.090569      0.039642
      1.04304     -2.75904      4.79250        -0.069984     -0.333921     -0.031224
      0.29944     -2.00733      5.12836         0.056625     -0.006469     -0.034293
      1.39627     -2.53180      3.76876         0.001768     -0.119557     -0.006972
      1.86851     -2.77104      5.52297        -0.046668     -0.133393      0.020132
     -5.02517     -1.76127      9.71809         0.000210      0.026810      0.017335
     -4.20475     -3.37730      7.78781        -0.005403      0.006436     -0.002613
     -3.33950     -0.86160      7.87398        -0.007936      0.012305      0.007145
     -1.75562      0.13367      9.79166         0.015292     -0.005517      0.000003
     -1.74294      1.34680      2.42637         0.011101      0.008709      0.002105
     -1.72183      1.12716      7.34990        -0.016372      0.027790      0.018981
     -1.04295      1.89561      4.89482         0.018673     -0.022146     -0.002145
     -0.79253      3.52040      6.96792        -0.042331      0.002840     -0.003737
     -0.74072     -1.34128      7.78274        -0.012479     -0.011338     -0.012639
     -0.52546     -1.04385     11.90064         0.002949      0.005170      0.000563
     -4.35753      2.01767      9.65677         0.155771     -0.108683      0.014998
      0.72809     -3.49316      7.68162         0.027491      0.008260     -0.047897
      0.84650      5.56940      6.65754        -0.000351     -0.009128     -0.000534
      0.77387      1.10698      3.05711         0.016917      0.023657     -0.107370
      0.87914     -1.86773      9.83208        -0.006497     -0.001929     -0.008270
      0.87819      1.43147      6.70817        -0.000796      0.024592      0.103398
      1.47940     -4.91836      9.80343        -0.014376      0.002340     -0.005432
      1.92657     -1.15324      7.52476        -0.014534     -0.030743     -0.086474
      1.96938     -0.42950      4.86100         0.013577      0.221714      0.049588
     -2.08853      1.06088     12.21966         0.021404      0.028001     -0.025078
     -5.85257     -1.32686      7.24057         0.002956      0.007432      0.001174
     -1.75338      5.94904      7.17947        -0.019950     -0.056558      0.120567
     -0.58567     -5.67092      8.25117        -0.004265      0.051284     -0.191985
      3.69963      0.89953      6.62769         0.017415      0.013948      0.106038
      4.54453      3.39277      6.99078         0.012778      0.007036      0.002039
     -4.60381     -1.84092      8.14885        -0.003941      0.004157      0.020523
     -1.87175     -0.24979      8.20107         0.002766      0.019001      0.000029
     -1.86747     -0.30645     11.36342        -0.004911      0.009914     -0.000938
     -0.66666      5.03350      6.38907        -0.044062      0.033543      0.055640
     -0.60299      1.96058      6.47217         0.014911      0.003824      0.019987
     -0.56260      1.96597      3.34104         0.043746     -0.013512     -0.015848
      0.73275     -1.93351      8.22341         0.012661      0.013721     -0.026980
      0.75699     -1.94240     11.43920         0.005625      0.005502      0.000237
      0.87982     -4.99890      8.30417        -0.002318      0.010824     -0.033941
      2.09117      0.23911      3.41390         0.006984      0.097133      0.023881
      4.92766      1.87704      6.46648         0.011366      0.001730      0.025744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41520592 eV

  ML energy  without entropy=     -320.41520592  ML energy(sigma->0) =     -320.41520592

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.55134922 E(eV): -.32041521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      385  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02693   -12.15859   -13.79588     2.16844    -1.45392    -0.26291
  in kB     -27.93223   -24.21174   -27.47213     4.31808    -2.89523    -0.52355
  external pressure =      -26.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.54 kB
  Total+kin.   -27.932     -24.212     -27.472       4.318      -2.895      -0.524
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12627      0.23023      6.48969         0.027089      0.084856     -0.002718
      0.32944     -3.97757      4.79416        -0.182141      0.082946      0.038857
      1.04292     -2.75961      4.79244        -0.064255     -0.320947     -0.030865
      0.29982     -2.00738      5.12813         0.056300     -0.004976     -0.034009
      1.39628     -2.53261      3.76872         0.003227     -0.117783     -0.007440
      1.86819     -2.77194      5.52310        -0.044948     -0.131677      0.020286
     -5.02517     -1.76124      9.71811         0.000089      0.026915      0.017444
     -4.20475     -3.37730      7.78781        -0.005418      0.006474     -0.002422
     -3.33951     -0.86159      7.87399        -0.007863      0.012289      0.007164
     -1.75560      0.13367      9.79166         0.015207     -0.005619     -0.000012
     -1.74293      1.34681      2.42637         0.011166      0.008624      0.002026
     -1.72185      1.12719      7.34992        -0.016230      0.027578      0.018842
     -1.04293      1.89558      4.89482         0.019178     -0.022298     -0.002096
     -0.79258      3.52040      6.96792        -0.042286      0.002897     -0.003878
     -0.74074     -1.34130      7.78273        -0.012448     -0.011141     -0.012473
     -0.52546     -1.04384     11.90065         0.002884      0.005154      0.000539
     -4.35733      2.01754      9.65679         0.147497     -0.116048      0.015089
      0.72813     -3.49315      7.68156         0.027495      0.008317     -0.047344
      0.84650      5.56939      6.65754        -0.000457     -0.008924     -0.000433
      0.77389      1.10701      3.05697         0.016863      0.023591     -0.106914
      0.87913     -1.86774      9.83207        -0.006385     -0.001877     -0.008397
      0.87819      1.43150      6.70830        -0.000748      0.024608      0.103097
      1.47938     -4.91836      9.80342        -0.014922      0.002051     -0.005484
      1.92655     -1.15328      7.52465        -0.014576     -0.030469     -0.086267
      1.96940     -0.42921      4.86107         0.012818      0.218192      0.048645
     -2.08850      1.06092     12.21963         0.021432      0.027797     -0.024855
     -5.85256     -1.32685      7.24057         0.002937      0.007385      0.001196
     -1.75340      5.94896      7.17962        -0.019709     -0.056653      0.120335
     -0.58567     -5.67086      8.25093        -0.004412      0.050993     -0.191110
      3.69965      0.89955      6.62783         0.017274      0.013942      0.105649
      4.54454      3.39278      6.99079         0.012765      0.007046      0.002017
     -4.60381     -1.84092      8.14887        -0.003926      0.004403      0.020674
     -1.87175     -0.24978      8.20107         0.002731      0.018873     -0.000078
     -1.86747     -0.30644     11.36342        -0.004815      0.009825     -0.000918
     -0.66669      5.03353      6.38911        -0.043882      0.033359      0.055604
     -0.60298      1.96058      6.47218         0.014527      0.004009      0.020253
     -0.56257      1.96596      3.34103         0.043414     -0.013129     -0.015858
      0.73276     -1.93350      8.22339         0.012397      0.013566     -0.027302
      0.75699     -1.94239     11.43920         0.005605      0.005679      0.000066
      0.87982     -4.99890      8.30414        -0.001876      0.011367     -0.034413
      2.09118      0.23918      3.41392         0.006830      0.096808      0.021743
      4.92767      1.87704      6.46650         0.011572      0.001997      0.025756
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41601742 eV

  ML energy  without entropy=     -320.41601742  ML energy(sigma->0) =     -320.41601742

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.55296501 E(eV): -.32041602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      386  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01499   -12.14001   -13.79526     2.18305    -1.45309    -0.26179
  in kB     -27.90846   -24.17475   -27.47089     4.34717    -2.89358    -0.52130
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -27.908     -24.175     -27.471       4.347      -2.894      -0.521
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12629      0.23029      6.48968         0.026865      0.085043     -0.000079
      0.32913     -3.97742      4.79423        -0.181084      0.075564      0.038062
      1.04280     -2.76018      4.79239        -0.058814     -0.308535     -0.030506
      0.30021     -2.00742      5.12789         0.055992     -0.003519     -0.033737
      1.39630     -2.53343      3.76867         0.004666     -0.116003     -0.007853
      1.86787     -2.77285      5.52324        -0.043268     -0.129932      0.020398
     -5.02517     -1.76121      9.71813        -0.000033      0.027021      0.017551
     -4.20476     -3.37729      7.78780        -0.005434      0.006516     -0.002226
     -3.33952     -0.86157      7.87400        -0.007791      0.012275      0.007183
     -1.75558      0.13366      9.79166         0.015118     -0.005719     -0.000027
     -1.74292      1.34682      2.42637         0.011232      0.008539      0.001945
     -1.72187      1.12723      7.34995        -0.016091      0.027364      0.018704
     -1.04290      1.89555      4.89482         0.019689     -0.022451     -0.002044
     -0.79263      3.52040      6.96791        -0.042239      0.002951     -0.004018
     -0.74075     -1.34131      7.78271        -0.012415     -0.010943     -0.012308
     -0.52545     -1.04384     11.90065         0.002821      0.005136      0.000516
     -4.35713      2.01740      9.65681         0.139467     -0.123072      0.015192
      0.72816     -3.49314      7.68150         0.027496      0.008375     -0.046790
      0.84650      5.56938      6.65754        -0.000564     -0.008715     -0.000330
      0.77391      1.10704      3.05684         0.016802      0.023530     -0.106455
      0.87912     -1.86774      9.83206        -0.006270     -0.001824     -0.008525
      0.87819      1.43154      6.70844        -0.000704      0.024630      0.102792
      1.47936     -4.91836      9.80342        -0.015473      0.001758     -0.005535
      1.92653     -1.15332      7.52454        -0.014618     -0.030195     -0.086040
      1.96942     -0.42893      4.86113         0.012073      0.214697      0.047692
     -2.08847      1.06095     12.21960         0.021459      0.027590     -0.024631
     -5.85256     -1.32684      7.24057         0.002917      0.007338      0.001219
     -1.75343      5.94889      7.17978        -0.019467     -0.056750      0.120075
     -0.58568     -5.67079      8.25068        -0.004549      0.050707     -0.190224
      3.69967      0.89957      6.62796         0.017135      0.013939      0.105255
      4.54456      3.39279      6.99079         0.012751      0.007060      0.001994
     -4.60382     -1.84092      8.14888        -0.003913      0.004650      0.020825
     -1.87174     -0.24976      8.20107         0.002696      0.018735     -0.000186
     -1.86748     -0.30644     11.36342        -0.004715      0.009727     -0.000895
     -0.66672      5.03355      6.38915        -0.043691      0.033166      0.055558
     -0.60297      1.96058      6.47220         0.014146      0.004191      0.020514
     -0.56254      1.96595      3.34102         0.043080     -0.012744     -0.015865
      0.73277     -1.93349      8.22337         0.012131      0.013413     -0.027621
      0.75700     -1.94239     11.43920         0.005586      0.005857     -0.000110
      0.87981     -4.99889      8.30412        -0.001440      0.011902     -0.034878
      2.09118      0.23925      3.41394         0.006675      0.096463      0.019640
      4.92768      1.87705      6.46652         0.011773      0.002263      0.025764
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41681678 eV

  ML energy  without entropy=     -320.41681678  ML energy(sigma->0) =     -320.41681678

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.55459009 E(eV): -.32041682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      387  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00351   -12.12238   -13.79482     2.19699    -1.45226    -0.26068
  in kB     -27.88558   -24.13963   -27.47002     4.37493    -2.89193    -0.51909
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -27.886     -24.139     -27.470       4.375      -2.892      -0.519
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12631      0.23036      6.48968         0.026634      0.085216      0.002535
      0.32881     -3.97727      4.79429        -0.179950      0.068426      0.037260
      1.04269     -2.76074      4.79234        -0.053658     -0.296686     -0.030148
      0.30061     -2.00745      5.12765         0.055699     -0.002102     -0.033477
      1.39632     -2.53425      3.76862         0.006082     -0.114222     -0.008211
      1.86756     -2.77377      5.52338        -0.041632     -0.128164      0.020466
     -5.02517     -1.76117      9.71815        -0.000156      0.027130      0.017654
     -4.20477     -3.37728      7.78780        -0.005449      0.006563     -0.002026
     -3.33953     -0.86156      7.87401        -0.007720      0.012261      0.007204
     -1.75556      0.13365      9.79166         0.015026     -0.005816     -0.000042
     -1.74290      1.34684      2.42638         0.011297      0.008453      0.001862
     -1.72189      1.12726      7.34997        -0.015955      0.027148      0.018567
     -1.04288      1.89552      4.89482         0.020206     -0.022603     -0.001990
     -0.79269      3.52041      6.96791        -0.042189      0.003003     -0.004155
     -0.74077     -1.34133      7.78269        -0.012377     -0.010746     -0.012143
     -0.52545     -1.04383     11.90065         0.002760      0.005116      0.000492
     -4.35694      2.01725      9.65683         0.131687     -0.129752      0.015306
      0.72820     -3.49313      7.68143         0.027494      0.008434     -0.046234
      0.84650      5.56937      6.65754        -0.000672     -0.008499     -0.000225
      0.77394      1.10707      3.05670         0.016733      0.023475     -0.105993
      0.87911     -1.86774      9.83204        -0.006154     -0.001770     -0.008654
      0.87819      1.43157      6.70857        -0.000666      0.024658      0.102484
      1.47934     -4.91835      9.80341        -0.016030      0.001461     -0.005586
      1.92651     -1.15336      7.52443        -0.014659     -0.029921     -0.085792
      1.96943     -0.42864      4.86120         0.011343      0.211230      0.046732
     -2.08844      1.06099     12.21956         0.021487      0.027379     -0.024407
     -5.85256     -1.32683      7.24057         0.002897      0.007291      0.001243
     -1.75345      5.94882      7.17994        -0.019224     -0.056848      0.119787
     -0.58569     -5.67072      8.25043        -0.004674      0.050425     -0.189328
      3.69970      0.89959      6.62810         0.017000      0.013940      0.104854
      4.54458      3.39280      6.99079         0.012738      0.007077      0.001970
     -4.60382     -1.84091      8.14890        -0.003902      0.004900      0.020979
     -1.87174     -0.24975      8.20107         0.002662      0.018589     -0.000295
     -1.86748     -0.30643     11.36342        -0.004611      0.009621     -0.000870
     -0.66675      5.03358      6.38919        -0.043487      0.032965      0.055501
     -0.60296      1.96059      6.47221         0.013769      0.004369      0.020771
     -0.56250      1.96595      3.34101         0.042744     -0.012355     -0.015869
      0.73278     -1.93348      8.22335         0.011861      0.013263     -0.027937
      0.75700     -1.94238     11.43920         0.005569      0.006037     -0.000290
      0.87981     -4.99888      8.30409        -0.001009      0.012427     -0.035338
      2.09119      0.23933      3.41396         0.006519      0.096099      0.017576
      4.92769      1.87705      6.46654         0.011968      0.002529      0.025768
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41760493 eV

  ML energy  without entropy=     -320.41760493  ML energy(sigma->0) =     -320.41760493

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.55622451 E(eV): -.32041760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      388  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99248   -12.10569   -13.79457     2.21026    -1.45143    -0.25958
  in kB     -27.86363   -24.10641   -27.46953     4.40135    -2.89027    -0.51691
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.864     -24.106     -27.469       4.401      -2.890      -0.517
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12633      0.23043      6.48968         0.026396      0.085376      0.005119
      0.32849     -3.97714      4.79436        -0.178742      0.061532      0.036449
      1.04259     -2.76128      4.79228        -0.048787     -0.285400     -0.029790
      0.30101     -2.00748      5.12741         0.055421     -0.000727     -0.033231
      1.39636     -2.53508      3.76856         0.007473     -0.112441     -0.008515
      1.86725     -2.77470      5.52353        -0.040042     -0.126372      0.020493
     -5.02517     -1.76113      9.71818        -0.000279      0.027239      0.017753
     -4.20478     -3.37727      7.78780        -0.005464      0.006614     -0.001822
     -3.33954     -0.86154      7.87402        -0.007650      0.012249      0.007224
     -1.75554      0.13365      9.79166         0.014932     -0.005911     -0.000057
     -1.74289      1.34685      2.42638         0.011362      0.008368      0.001775
     -1.72192      1.12730      7.35000        -0.015821      0.026930      0.018431
     -1.04285      1.89549      4.89481         0.020729     -0.022756     -0.001935
     -0.79275      3.52041      6.96790        -0.042137      0.003051     -0.004291
     -0.74079     -1.34134      7.78268        -0.012336     -0.010549     -0.011979
     -0.52545     -1.04382     11.90065         0.002701      0.005094      0.000468
     -4.35676      2.01708      9.65685         0.124161     -0.136082      0.015432
      0.72824     -3.49312      7.68137         0.027488      0.008495     -0.045677
      0.84650      5.56936      6.65754        -0.000780     -0.008278     -0.000120
      0.77396      1.10710      3.05655         0.016655      0.023425     -0.105529
      0.87911     -1.86774      9.83203        -0.006036     -0.001715     -0.008784
      0.87818      1.43160      6.70871        -0.000632      0.024692      0.102173
      1.47932     -4.91835      9.80340        -0.016592      0.001162     -0.005636
      1.92649     -1.15340      7.52431        -0.014699     -0.029648     -0.085524
      1.96945     -0.42836      4.86126         0.010627      0.207794      0.045766
     -2.08842      1.06102     12.21953         0.021514      0.027164     -0.024184
     -5.85255     -1.32682      7.24057         0.002876      0.007244      0.001268
     -1.75348      5.94874      7.18010        -0.018981     -0.056946      0.119473
     -0.58569     -5.67066      8.25018        -0.004790      0.050146     -0.188421
      3.69972      0.89961      6.62824         0.016868      0.013945      0.104448
      4.54459      3.39281      6.99080         0.012724      0.007097      0.001945
     -4.60382     -1.84091      8.14892        -0.003893      0.005151      0.021134
     -1.87174     -0.24973      8.20107         0.002628      0.018434     -0.000404
     -1.86749     -0.30642     11.36342        -0.004505      0.009507     -0.000842
     -0.66679      5.03360      6.38924        -0.043271      0.032756      0.055433
     -0.60295      1.96059      6.47223         0.013397      0.004544      0.021023
     -0.56247      1.96594      3.34100         0.042406     -0.011965     -0.015871
      0.73279     -1.93347      8.22333         0.011589      0.013116     -0.028249
      0.75700     -1.94238     11.43920         0.005554      0.006218     -0.000476
      0.87981     -4.99887      8.30407        -0.000584      0.012943     -0.035790
      2.09119      0.23940      3.41397         0.006361      0.095715      0.015554
      4.92770      1.87705      6.46656         0.012156      0.002793      0.025768
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41838276 eV

  ML energy  without entropy=     -320.41838276  ML energy(sigma->0) =     -320.41838276

      MLFF:  cpu time      0.0099: real time      0.0145
     LOOP+:  cpu time      0.0099: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.55786830 E(eV): -.32041838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      389  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98192   -12.08997   -13.79451     2.22285    -1.45060    -0.25851
  in kB     -27.84260   -24.07510   -27.46941     4.42642    -2.88863    -0.51477
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.843     -24.075     -27.469       4.426      -2.889      -0.515
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12636      0.23050      6.48969         0.026152      0.085521      0.007671
      0.32816     -3.97702      4.79443        -0.177463      0.054884      0.035631
      1.04249     -2.76182      4.79223        -0.044196     -0.274672     -0.029435
      0.30141     -2.00749      5.12717         0.055156      0.000602     -0.032996
      1.39641     -2.53592      3.76850         0.008836     -0.110663     -0.008766
      1.86695     -2.77564      5.52368        -0.038498     -0.124562      0.020478
     -5.02517     -1.76110      9.71820        -0.000404      0.027350      0.017849
     -4.20478     -3.37726      7.78779        -0.005479      0.006670     -0.001614
     -3.33955     -0.86152      7.87403        -0.007581      0.012237      0.007245
     -1.75552      0.13364      9.79166         0.014834     -0.006003     -0.000073
     -1.74287      1.34686      2.42638         0.011427      0.008283      0.001687
     -1.72194      1.12734      7.35002        -0.015690      0.026710      0.018296
     -1.04282      1.89546      4.89481         0.021258     -0.022909     -0.001878
     -0.79281      3.52041      6.96790        -0.042083      0.003096     -0.004424
     -0.74080     -1.34135      7.78266        -0.012292     -0.010353     -0.011817
     -0.52544     -1.04382     11.90065         0.002644      0.005069      0.000445
     -4.35658      2.01690      9.65687         0.116893     -0.142058      0.015569
      0.72827     -3.49310      7.68131         0.027480      0.008556     -0.045120
      0.84650      5.56935      6.65754        -0.000889     -0.008051     -0.000012
      0.77398      1.10713      3.05641         0.016571      0.023380     -0.105063
      0.87910     -1.86775      9.83202        -0.005916     -0.001659     -0.008915
      0.87818      1.43164      6.70885        -0.000604      0.024731      0.101859
      1.47930     -4.91835      9.80339        -0.017158      0.000859     -0.005686
      1.92647     -1.15344      7.52420        -0.014738     -0.029376     -0.085235
      1.96946     -0.42807      4.86132         0.009927      0.204391      0.044795
     -2.08839      1.06106     12.21950         0.021541      0.026945     -0.023960
     -5.85255     -1.32681      7.24057         0.002855      0.007197      0.001293
     -1.75351      5.94866      7.18026        -0.018737     -0.057044      0.119130
     -0.58570     -5.67059      8.24992        -0.004895      0.049872     -0.187506
      3.69974      0.89962      6.62839         0.016739      0.013953      0.104036
      4.54461      3.39282      6.99080         0.012711      0.007120      0.001919
     -4.60383     -1.84091      8.14893        -0.003886      0.005403      0.021290
     -1.87174     -0.24972      8.20107         0.002595      0.018271     -0.000513
     -1.86749     -0.30641     11.36342        -0.004395      0.009384     -0.000813
     -0.66682      5.03363      6.38928        -0.043043      0.032539      0.055353
     -0.60294      1.96059      6.47225         0.013028      0.004716      0.021269
     -0.56244      1.96593      3.34098         0.042068     -0.011573     -0.015870
      0.73280     -1.93346      8.22331         0.011313      0.012972     -0.028556
      0.75701     -1.94238     11.43920         0.005541      0.006400     -0.000668
      0.87981     -4.99886      8.30404        -0.000165      0.013447     -0.036236
      2.09120      0.23948      3.41398         0.006203      0.095311      0.013576
      4.92771      1.87705      6.46658         0.012338      0.003055      0.025765
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41915114 eV

  ML energy  without entropy=     -320.41915114  ML energy(sigma->0) =     -320.41915114

      MLFF:  cpu time      0.0098: real time      0.0152
     LOOP+:  cpu time      0.0098: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.55952149 E(eV): -.32041915E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      390  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97182   -12.07519   -13.79465     2.23476    -1.44978    -0.25745
  in kB     -27.82248   -24.04568   -27.46968     4.45014    -2.88699    -0.51266
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.822     -24.045     -27.470       4.450      -2.887      -0.513
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12638      0.23057      6.48969         0.025901      0.085651      0.010187
      0.32782     -3.97691      4.79450        -0.176114      0.048483      0.034807
      1.04240     -2.76235      4.79217        -0.039881     -0.264498     -0.029082
      0.30183     -2.00749      5.12692         0.054905      0.001883     -0.032774
      1.39646     -2.53675      3.76844         0.010170     -0.108891     -0.008966
      1.86665     -2.77658      5.52383        -0.037002     -0.122734      0.020425
     -5.02517     -1.76106      9.71823        -0.000528      0.027463      0.017941
     -4.20479     -3.37725      7.78779        -0.005493      0.006731     -0.001403
     -3.33956     -0.86151      7.87404        -0.007513      0.012225      0.007267
     -1.75550      0.13363      9.79166         0.014734     -0.006092     -0.000088
     -1.74285      1.34687      2.42638         0.011491      0.008199      0.001597
     -1.72196      1.12738      7.35005        -0.015561      0.026487      0.018161
     -1.04279      1.89543      4.89481         0.021791     -0.023062     -0.001819
     -0.79286      3.52042      6.96789        -0.042026      0.003137     -0.004555
     -0.74082     -1.34137      7.78264        -0.012244     -0.010157     -0.011656
     -0.52544     -1.04381     11.90065         0.002589      0.005042      0.000422
     -4.35641      2.01670      9.65689         0.109885     -0.147681      0.015717
      0.72831     -3.49309      7.68124         0.027469      0.008619     -0.044563
      0.84650      5.56933      6.65754        -0.000999     -0.007818      0.000097
      0.77401      1.10717      3.05626         0.016478      0.023340     -0.104596
      0.87909     -1.86775      9.83201        -0.005794     -0.001601     -0.009046
      0.87818      1.43167      6.70899        -0.000580      0.024776      0.101542
      1.47927     -4.91835      9.80338        -0.017728      0.000553     -0.005735
      1.92645     -1.15348      7.52408        -0.014776     -0.029104     -0.084925
      1.96948     -0.42778      4.86139         0.009240      0.201024      0.043820
     -2.08836      1.06110     12.21946         0.021569      0.026723     -0.023737
     -5.85254     -1.32680      7.24058         0.002834      0.007150      0.001319
     -1.75353      5.94858      7.18043        -0.018493     -0.057142      0.118760
     -0.58571     -5.67052      8.24965        -0.004989      0.049602     -0.186581
      3.69977      0.89964      6.62853         0.016612      0.013963      0.103619
      4.54463      3.39283      6.99080         0.012699      0.007146      0.001891
     -4.60383     -1.84090      8.14895        -0.003881      0.005658      0.021447
     -1.87174     -0.24971      8.20107         0.002562      0.018099     -0.000622
     -1.86749     -0.30641     11.36341        -0.004283      0.009253     -0.000782
     -0.66685      5.03365      6.38932        -0.042802      0.032314      0.055261
     -0.60293      1.96060      6.47226         0.012665      0.004883      0.021511
     -0.56240      1.96592      3.34097         0.041728     -0.011179     -0.015866
      0.73281     -1.93345      8.22329         0.011035      0.012830     -0.028858
      0.75701     -1.94237     11.43920         0.005530      0.006584     -0.000864
      0.87981     -4.99885      8.30401         0.000246      0.013939     -0.036674
      2.09120      0.23955      3.41400         0.006044      0.094887      0.011644
      4.92772      1.87705      6.46660         0.012514      0.003316      0.025756
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.41991088 eV

  ML energy  without entropy=     -320.41991088  ML energy(sigma->0) =     -320.41991088

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.56118409 E(eV): -.32041991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      391  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96218   -12.06137   -13.79498     2.24598    -1.44896    -0.25640
  in kB     -27.80329   -24.01815   -27.47033     4.47249    -2.88536    -0.51058
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.803     -24.018     -27.470       4.472      -2.885      -0.511
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12640      0.23064      6.48970         0.025645      0.085767      0.012662
      0.32748     -3.97681      4.79456        -0.174699      0.042327      0.033976
      1.04232     -2.76287      4.79211        -0.035838     -0.254869     -0.028733
      0.30225     -2.00748      5.12667         0.054666      0.003113     -0.032565
      1.39653     -2.53760      3.76837         0.011472     -0.107128     -0.009114
      1.86636     -2.77753      5.52399        -0.035556     -0.120893      0.020333
     -5.02517     -1.76102      9.71825        -0.000654      0.027577      0.018029
     -4.20480     -3.37724      7.78779        -0.005508      0.006796     -0.001187
     -3.33957     -0.86149      7.87405        -0.007446      0.012214      0.007289
     -1.75548      0.13362      9.79166         0.014630     -0.006178     -0.000103
     -1.74284      1.34688      2.42639         0.011554      0.008115      0.001504
     -1.72198      1.12741      7.35007        -0.015435      0.026263      0.018028
     -1.04276      1.89540      4.89481         0.022329     -0.023215     -0.001759
     -0.79292      3.52042      6.96788        -0.041966      0.003175     -0.004684
     -0.74084     -1.34138      7.78263        -0.012193     -0.009963     -0.011496
     -0.52544     -1.04380     11.90065         0.002536      0.005012      0.000398
     -4.35624      2.01650      9.65691         0.103139     -0.152949      0.015875
      0.72835     -3.49308      7.68118         0.027454      0.008682     -0.044005
      0.84650      5.56932      6.65754        -0.001109     -0.007581      0.000207
      0.77403      1.10720      3.05611         0.016379      0.023305     -0.104127
      0.87908     -1.86775      9.83200        -0.005670     -0.001542     -0.009178
      0.87818      1.43171      6.70914        -0.000561      0.024826      0.101222
      1.47925     -4.91835      9.80338        -0.018302      0.000245     -0.005783
      1.92643     -1.15352      7.52395        -0.014813     -0.028834     -0.084595
      1.96949     -0.42748      4.86145         0.008569      0.197694      0.042844
     -2.08832      1.06114     12.21943         0.021596      0.026497     -0.023514
     -5.85254     -1.32679      7.24058         0.002812      0.007103      0.001346
     -1.75356      5.94850      7.18060        -0.018249     -0.057239      0.118363
     -0.58571     -5.67044      8.24938        -0.005074      0.049336     -0.185647
      3.69979      0.89966      6.62868         0.016489      0.013977      0.103198
      4.54465      3.39284      6.99080         0.012686      0.007176      0.001863
     -4.60383     -1.84090      8.14897        -0.003879      0.005914      0.021606
     -1.87173     -0.24969      8.20107         0.002529      0.017919     -0.000730
     -1.86750     -0.30640     11.36341        -0.004168      0.009115     -0.000749
     -0.66689      5.03368      6.38937        -0.042550      0.032081      0.055157
     -0.60292      1.96060      6.47228         0.012306      0.005047      0.021747
     -0.56237      1.96591      3.34096         0.041388     -0.010783     -0.015860
      0.73282     -1.93344      8.22326         0.010755      0.012692     -0.029155
      0.75702     -1.94237     11.43920         0.005521      0.006768     -0.001066
      0.87981     -4.99884      8.30398         0.000649      0.014419     -0.037105
      2.09121      0.23963      3.41401         0.005885      0.094445      0.009761
      4.92773      1.87706      6.46662         0.012682      0.003574      0.025744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42066274 eV

  ML energy  without entropy=     -320.42066274  ML energy(sigma->0) =     -320.42066274

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.56285608 E(eV): -.32042066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      392  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95300   -12.04849   -13.79550     2.25653    -1.44815    -0.25538
  in kB     -27.78500   -23.99250   -27.47137     4.49349    -2.88374    -0.50854
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.785     -23.992     -27.471       4.493      -2.884      -0.509
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12642      0.23071      6.48971         0.025382      0.085867      0.015095
      0.32714     -3.97672      4.79463        -0.173222      0.036416      0.033140
      1.04225     -2.76338      4.79206        -0.032058     -0.245777     -0.028387
      0.30268     -2.00747      5.12641         0.054437      0.004291     -0.032368
      1.39662     -2.53845      3.76830         0.012741     -0.105376     -0.009214
      1.86607     -2.77849      5.52415        -0.034160     -0.119041      0.020206
     -5.02517     -1.76098      9.71828        -0.000779      0.027691      0.018112
     -4.20481     -3.37723      7.78779        -0.005522      0.006865     -0.000968
     -3.33959     -0.86147      7.87406        -0.007381      0.012204      0.007311
     -1.75546      0.13361      9.79165         0.014524     -0.006262     -0.000119
     -1.74282      1.34689      2.42639         0.011617      0.008032      0.001409
     -1.72201      1.12745      7.35010        -0.015312      0.026036      0.017895
     -1.04273      1.89536      4.89480         0.022872     -0.023368     -0.001697
     -0.79299      3.52043      6.96788        -0.041903      0.003210     -0.004810
     -0.74086     -1.34140      7.78261        -0.012139     -0.009769     -0.011337
     -0.52543     -1.04379     11.90065         0.002486      0.004979      0.000375
     -4.35608      2.01628      9.65693         0.096656     -0.157864      0.016044
      0.72839     -3.49307      7.68111         0.027437      0.008746     -0.043448
      0.84649      5.56931      6.65754        -0.001219     -0.007339      0.000319
      0.77405      1.10723      3.05595         0.016273      0.023275     -0.103658
      0.87907     -1.86775      9.83198        -0.005545     -0.001482     -0.009309
      0.87818      1.43174      6.70929        -0.000546      0.024882      0.100901
      1.47922     -4.91835      9.80337        -0.018878     -0.000066     -0.005831
      1.92641     -1.15357      7.52383        -0.014848     -0.028564     -0.084245
      1.96951     -0.42719      4.86151         0.007912      0.194404      0.041869
     -2.08829      1.06118     12.21939         0.021624      0.026269     -0.023292
     -5.85254     -1.32678      7.24058         0.002790      0.007056      0.001374
     -1.75359      5.94842      7.18078        -0.018007     -0.057335      0.117939
     -0.58572     -5.67037      8.24911        -0.005149      0.049073     -0.184705
      3.69981      0.89969      6.62884         0.016368      0.013994      0.102773
      4.54467      3.39285      6.99081         0.012674      0.007208      0.001833
     -4.60383     -1.84089      8.14898        -0.003880      0.006172      0.021766
     -1.87173     -0.24968      8.20107         0.002496      0.017733     -0.000838
     -1.86750     -0.30639     11.36341        -0.004051      0.008970     -0.000714
     -0.66693      5.03371      6.38941        -0.042286      0.031840      0.055041
     -0.60291      1.96060      6.47230         0.011952      0.005206      0.021977
     -0.56234      1.96590      3.34095         0.041048     -0.010387     -0.015850
      0.73283     -1.93343      8.22324         0.010472      0.012556     -0.029445
      0.75702     -1.94236     11.43920         0.005515      0.006953     -0.001272
      0.87981     -4.99883      8.30395         0.001043      0.014886     -0.037528
      2.09121      0.23971      3.41402         0.005725      0.093983      0.007929
      4.92774      1.87706      6.46664         0.012842      0.003831      0.025728
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42140745 eV

  ML energy  without entropy=     -320.42140745  ML energy(sigma->0) =     -320.42140745

      MLFF:  cpu time      0.0099: real time      0.0164
     LOOP+:  cpu time      0.0099: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.56453744 E(eV): -.32042141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      393  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94427   -12.03654   -13.79622     2.26640    -1.44735    -0.25437
  in kB     -27.76762   -23.96870   -27.47280     4.51315    -2.88214    -0.50653
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.768     -23.969     -27.473       4.513      -2.882      -0.507
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12644      0.23079      6.48972         0.025113      0.085952      0.017480
      0.32679     -3.97663      4.79470        -0.171683      0.030747      0.032300
      1.04218     -2.76389      4.79200        -0.028536     -0.237210     -0.028047
      0.30312     -2.00744      5.12615         0.054218      0.005414     -0.032183
      1.39671     -2.53930      3.76823         0.013975     -0.103637     -0.009267
      1.86579     -2.77945      5.52431        -0.032815     -0.117181      0.020044
     -5.02517     -1.76094      9.71831        -0.000905      0.027807      0.018192
     -4.20482     -3.37722      7.78778        -0.005537      0.006939     -0.000745
     -3.33960     -0.86145      7.87407        -0.007317      0.012193      0.007333
     -1.75544      0.13360      9.79165         0.014415     -0.006343     -0.000134
     -1.74280      1.34691      2.42639         0.011680      0.007950      0.001312
     -1.72203      1.12749      7.35013        -0.015192      0.025808      0.017764
     -1.04270      1.89533      4.89480         0.023418     -0.023520     -0.001634
     -0.79305      3.52043      6.96787        -0.041838      0.003241     -0.004933
     -0.74087     -1.34141      7.78259        -0.012081     -0.009576     -0.011181
     -0.52543     -1.04379     11.90065         0.002438      0.004945      0.000352
     -4.35593      2.01605      9.65696         0.090435     -0.162429      0.016222
      0.72843     -3.49305      7.68105         0.027416      0.008811     -0.042891
      0.84649      5.56930      6.65754        -0.001330     -0.007092      0.000432
      0.77408      1.10727      3.05580         0.016161      0.023249     -0.103188
      0.87906     -1.86776      9.83197        -0.005419     -0.001421     -0.009441
      0.87818      1.43178      6.70944        -0.000536      0.024943      0.100578
      1.47919     -4.91835      9.80336        -0.019457     -0.000379     -0.005878
      1.92639     -1.15361      7.52370        -0.014882     -0.028295     -0.083874
      1.96952     -0.42690      4.86158         0.007270      0.191154      0.040895
     -2.08826      1.06122     12.21936         0.021652      0.026037     -0.023070
     -5.85253     -1.32676      7.24058         0.002767      0.007010      0.001403
     -1.75361      5.94833      7.18095        -0.017766     -0.057429      0.117489
     -0.58573     -5.67030      8.24883        -0.005214      0.048814     -0.183756
      3.69984      0.89971      6.62899         0.016250      0.014014      0.102344
      4.54468      3.39286      6.99081         0.012662      0.007244      0.001802
     -4.60384     -1.84089      8.14900        -0.003883      0.006431      0.021927
     -1.87173     -0.24966      8.20107         0.002463      0.017538     -0.000945
     -1.86750     -0.30638     11.36341        -0.003931      0.008819     -0.000678
     -0.66696      5.03373      6.38946        -0.042011      0.031592      0.054913
     -0.60290      1.96061      6.47232         0.011604      0.005361      0.022202
     -0.56230      1.96589      3.34093         0.040708     -0.009990     -0.015839
      0.73283     -1.93342      8.22321         0.010187      0.012424     -0.029729
      0.75703     -1.94235     11.43920         0.005511      0.007138     -0.001484
      0.87981     -4.99881      8.30392         0.001429      0.015339     -0.037943
      2.09122      0.23979      3.41402         0.005566      0.093503      0.006149
      4.92775      1.87706      6.46666         0.012995      0.004085      0.025707
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42214567 eV

  ML energy  without entropy=     -320.42214567  ML energy(sigma->0) =     -320.42214567

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.56622814 E(eV): -.32042215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      394  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93598   -12.02550   -13.79712     2.27560    -1.44655    -0.25338
  in kB     -27.75111   -23.94673   -27.47460     4.53147    -2.88056    -0.50456
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -27.751     -23.947     -27.475       4.531      -2.881      -0.505
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12647      0.23087      6.48973         0.024839      0.086021      0.019816
      0.32644     -3.97656      4.79477        -0.170088      0.025318      0.031455
      1.04211     -2.76439      4.79194        -0.025262     -0.229155     -0.027712
      0.30356     -2.00740      5.12589         0.054007      0.006482     -0.032010
      1.39682     -2.54016      3.76815         0.015172     -0.101915     -0.009275
      1.86551     -2.78042      5.52448        -0.031521     -0.115315      0.019851
     -5.02517     -1.76089      9.71833        -0.001031      0.027923      0.018266
     -4.20482     -3.37721      7.78778        -0.005551      0.007018     -0.000519
     -3.33961     -0.86143      7.87408        -0.007254      0.012183      0.007356
     -1.75542      0.13359      9.79165         0.014304     -0.006422     -0.000149
     -1.74279      1.34692      2.42639         0.011741      0.007869      0.001213
     -1.72205      1.12753      7.35016        -0.015075      0.025579      0.017633
     -1.04266      1.89529      4.89480         0.023967     -0.023673     -0.001569
     -0.79311      3.52044      6.96786        -0.041769      0.003269     -0.005054
     -0.74089     -1.34143      7.78258        -0.012020     -0.009384     -0.011026
     -0.52542     -1.04378     11.90065         0.002392      0.004907      0.000329
     -4.35578      2.01580      9.65698         0.084473     -0.166648      0.016409
      0.72847     -3.49304      7.68098         0.027393      0.008877     -0.042336
      0.84649      5.56929      6.65754        -0.001440     -0.006840      0.000547
      0.77410      1.10730      3.05564         0.016042      0.023228     -0.102718
      0.87906     -1.86776      9.83195        -0.005291     -0.001358     -0.009572
      0.87818      1.43182      6.70960        -0.000530      0.025009      0.100254
      1.47916     -4.91835      9.80335        -0.020037     -0.000693     -0.005923
      1.92636     -1.15365      7.52357        -0.014913     -0.028028     -0.083484
      1.96953     -0.42660      4.86164         0.006642      0.187947      0.039924
     -2.08823      1.06126     12.21932         0.021681      0.025802     -0.022849
     -5.85253     -1.32675      7.24058         0.002743      0.006964      0.001432
     -1.75364      5.94824      7.18114        -0.017526     -0.057521      0.117012
     -0.58574     -5.67022      8.24855        -0.005270      0.048559     -0.182799
      3.69986      0.89973      6.62915         0.016135      0.014037      0.101912
      4.54470      3.39287      6.99081         0.012651      0.007283      0.001770
     -4.60384     -1.84088      8.14902        -0.003889      0.006693      0.022089
     -1.87173     -0.24964      8.20107         0.002430      0.017337     -0.001050
     -1.86751     -0.30638     11.36341        -0.003809      0.008660     -0.000641
     -0.66700      5.03376      6.38951        -0.041724      0.031336      0.054773
     -0.60289      1.96061      6.47234         0.011261      0.005511      0.022422
     -0.56226      1.96588      3.34092         0.040368     -0.009593     -0.015824
      0.73284     -1.93341      8.22319         0.009900      0.012295     -0.030006
      0.75703     -1.94235     11.43920         0.005510      0.007324     -0.001701
      0.87981     -4.99880      8.30388         0.001805      0.015778     -0.038350
      2.09122      0.23987      3.41403         0.005407      0.093004      0.004423
      4.92776      1.87706      6.46668         0.013140      0.004336      0.025682
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42287803 eV

  ML energy  without entropy=     -320.42287803  ML energy(sigma->0) =     -320.42287803

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.56792814 E(eV): -.32042288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      395  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92812   -12.01536   -13.79822     2.28414    -1.44577    -0.25240
  in kB     -27.73547   -23.92654   -27.47679     4.54848    -2.87900    -0.50261
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.735     -23.926     -27.477       4.548      -2.879      -0.503
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12649      0.23095      6.48975         0.024560      0.086074      0.022098
      0.32608     -3.97650      4.79483        -0.168439      0.020126      0.030608
      1.04205     -2.76487      4.79189        -0.022228     -0.221597     -0.027383
      0.30401     -2.00735      5.12562         0.053803      0.007492     -0.031848
      1.39694     -2.54101      3.76807         0.016330     -0.100211     -0.009242
      1.86524     -2.78139      5.52464        -0.030279     -0.113448      0.019628
     -5.02517     -1.76085      9.71836        -0.001157      0.028039      0.018336
     -4.20483     -3.37720      7.78778        -0.005566      0.007101     -0.000289
     -3.33962     -0.86142      7.87409        -0.007193      0.012173      0.007378
     -1.75539      0.13358      9.79165         0.014190     -0.006498     -0.000164
     -1.74277      1.34693      2.42639         0.011801      0.007789      0.001112
     -1.72208      1.12757      7.35018        -0.014961      0.025347      0.017504
     -1.04263      1.89526      4.89480         0.024519     -0.023826     -0.001503
     -0.79318      3.52044      6.96785        -0.041697      0.003293     -0.005172
     -0.74091     -1.34144      7.78256        -0.011956     -0.009193     -0.010873
     -0.52542     -1.04377     11.90065         0.002348      0.004867      0.000306
     -4.35565      2.01555      9.65701         0.078769     -0.170527      0.016604
      0.72852     -3.49303      7.68091         0.027367      0.008944     -0.041782
      0.84649      5.56928      6.65754        -0.001551     -0.006585      0.000663
      0.77413      1.10734      3.05548         0.015919      0.023210     -0.102248
      0.87905     -1.86776      9.83194        -0.005162     -0.001295     -0.009703
      0.87818      1.43186      6.70975        -0.000528      0.025080      0.099929
      1.47913     -4.91835      9.80334        -0.020618     -0.001010     -0.005968
      1.92634     -1.15370      7.52344        -0.014942     -0.027761     -0.083074
      1.96954     -0.42630      4.86171         0.006029      0.184784      0.038959
     -2.08819      1.06130     12.21929         0.021710      0.025564     -0.022629
     -5.85252     -1.32674      7.24059         0.002720      0.006918      0.001461
     -1.75367      5.94815      7.18132        -0.017289     -0.057610      0.116510
     -0.58574     -5.67015      8.24826        -0.005318      0.048306     -0.181836
      3.69989      0.89975      6.62931         0.016021      0.014062      0.101477
      4.54472      3.39288      6.99081         0.012640      0.007326      0.001737
     -4.60384     -1.84088      8.14904        -0.003899      0.006955      0.022252
     -1.87172     -0.24963      8.20107         0.002396      0.017130     -0.001154
     -1.86751     -0.30637     11.36341        -0.003685      0.008496     -0.000603
     -0.66704      5.03379      6.38956        -0.041426      0.031073      0.054621
     -0.60288      1.96062      6.47236         0.010923      0.005656      0.022635
     -0.56223      1.96587      3.34090         0.040029     -0.009196     -0.015808
      0.73285     -1.93340      8.22316         0.009612      0.012169     -0.030276
      0.75704     -1.94234     11.43919         0.005512      0.007510     -0.001922
      0.87981     -4.99879      8.30385         0.002170      0.016201     -0.038748
      2.09123      0.23995      3.41404         0.005248      0.092488      0.002753
      4.92777      1.87707      6.46671         0.013277      0.004585      0.025653
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42360509 eV

  ML energy  without entropy=     -320.42360509  ML energy(sigma->0) =     -320.42360509

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.56963737 E(eV): -.32042361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      396  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92069   -12.00610   -13.79951     2.29204    -1.44500    -0.25144
  in kB     -27.72067   -23.90810   -27.47935     4.56420    -2.87747    -0.50071
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.37 kB
  Total+kin.   -27.721     -23.908     -27.479       4.564      -2.877      -0.501
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12651      0.23103      6.48977         0.024275      0.086111      0.024325
      0.32572     -3.97645      4.79490        -0.166738      0.015166      0.029758
      1.04200     -2.76536      4.79183        -0.019424     -0.214520     -0.027061
      0.30447     -2.00730      5.12535         0.053604      0.008443     -0.031697
      1.39707     -2.54188      3.76800         0.017449     -0.098527     -0.009169
      1.86498     -2.78237      5.52481        -0.029088     -0.111581      0.019378
     -5.02517     -1.76081      9.71839        -0.001283      0.028156      0.018402
     -4.20484     -3.37719      7.78778        -0.005580      0.007189     -0.000056
     -3.33963     -0.86140      7.87410        -0.007134      0.012163      0.007401
     -1.75537      0.13357      9.79165         0.014074     -0.006571     -0.000179
     -1.74275      1.34694      2.42640         0.011861      0.007711      0.001009
     -1.72210      1.12761      7.35021        -0.014850      0.025115      0.017375
     -1.04259      1.89522      4.89479         0.025073     -0.023978     -0.001436
     -0.79325      3.52045      6.96785        -0.041622      0.003313     -0.005286
     -0.74093     -1.34146      7.78254        -0.011890     -0.009004     -0.010723
     -0.52542     -1.04376     11.90065         0.002308      0.004824      0.000283
     -4.35551      2.01528      9.65703         0.073317     -0.174073      0.016808
      0.72856     -3.49301      7.68085         0.027338      0.009011     -0.041229
      0.84649      5.56927      6.65754        -0.001661     -0.006326      0.000780
      0.77415      1.10738      3.05532         0.015791      0.023196     -0.101778
      0.87904     -1.86776      9.83192        -0.005032     -0.001230     -0.009833
      0.87818      1.43190      6.70991        -0.000530      0.025155      0.099603
      1.47910     -4.91835      9.80333        -0.021200     -0.001327     -0.006012
      1.92632     -1.15374      7.52331        -0.014969     -0.027496     -0.082645
      1.96955     -0.42600      4.86177         0.005430      0.181666      0.038001
     -2.08816      1.06134     12.21925         0.021739      0.025324     -0.022409
     -5.85252     -1.32673      7.24059         0.002696      0.006873      0.001491
     -1.75370      5.94806      7.18150        -0.017054     -0.057695      0.115983
     -0.58575     -5.67007      8.24797        -0.005357      0.048056     -0.180866
      3.69992      0.89977      6.62947         0.015910      0.014089      0.101039
      4.54474      3.39290      6.99082         0.012629      0.007371      0.001703
     -4.60385     -1.84087      8.14906        -0.003911      0.007219      0.022415
     -1.87172     -0.24961      8.20107         0.002362      0.016917     -0.001256
     -1.86751     -0.30636     11.36341        -0.003559      0.008326     -0.000564
     -0.66707      5.03382      6.38961        -0.041118      0.030802      0.054456
     -0.60287      1.96062      6.47238         0.010592      0.005797      0.022843
     -0.56219      1.96586      3.34089         0.039691     -0.008800     -0.015788
      0.73286     -1.93339      8.22313         0.009322      0.012047     -0.030537
      0.75704     -1.94233     11.43919         0.005517      0.007695     -0.002149
      0.87982     -4.99877      8.30382         0.002525      0.016609     -0.039137
      2.09123      0.24004      3.41404         0.005090      0.091954      0.001139
      4.92778      1.87707      6.46673         0.013405      0.004831      0.025619
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42432737 eV

  ML energy  without entropy=     -320.42432737  ML energy(sigma->0) =     -320.42432737

      MLFF:  cpu time      0.0097: real time      0.0192
     LOOP+:  cpu time      0.0097: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.57135577 E(eV): -.32042433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      397  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91367   -11.99770   -13.80098     2.29930    -1.44424    -0.25050
  in kB     -27.70670   -23.89136   -27.48228     4.57866    -2.87596    -0.49883
  external pressure =      -26.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.36 kB
  Total+kin.   -27.707     -23.891     -27.482       4.579      -2.876      -0.499
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12654      0.23111      6.48979         0.023985      0.086131      0.026492
      0.32536     -3.97641      4.79497        -0.164990      0.010433      0.028907
      1.04196     -2.76583      4.79177        -0.016839     -0.207906     -0.026747
      0.30494     -2.00723      5.12507         0.053409      0.009335     -0.031556
      1.39721     -2.54274      3.76792         0.018528     -0.096866     -0.009061
      1.86472     -2.78334      5.52498        -0.027948     -0.109718      0.019104
     -5.02518     -1.76076      9.71842        -0.001409      0.028273      0.018462
     -4.20485     -3.37718      7.78778        -0.005594      0.007281      0.000181
     -3.33964     -0.86138      7.87412        -0.007076      0.012152      0.007423
     -1.75535      0.13356      9.79165         0.013955     -0.006642     -0.000193
     -1.74273      1.34696      2.42640         0.011919      0.007634      0.000904
     -1.72212      1.12765      7.35024        -0.014742      0.024881      0.017248
     -1.04255      1.89518      4.89479         0.025629     -0.024130     -0.001367
     -0.79331      3.52045      6.96784        -0.041543      0.003329     -0.005397
     -0.74095     -1.34147      7.78252        -0.011820     -0.008816     -0.010574
     -0.52541     -1.04376     11.90065         0.002269      0.004779      0.000260
     -4.35539      2.01500      9.65706         0.068115     -0.177292      0.017018
      0.72861     -3.49300      7.68078         0.027306      0.009078     -0.040679
      0.84648      5.56926      6.65754        -0.001771     -0.006064      0.000899
      0.77418      1.10741      3.05515         0.015658      0.023185     -0.101309
      0.87903     -1.86776      9.83191        -0.004902     -0.001164     -0.009962
      0.87818      1.43194      6.71007        -0.000535      0.025234      0.099276
      1.47907     -4.91835      9.80332        -0.021781     -0.001646     -0.006054
      1.92629     -1.15379      7.52318        -0.014993     -0.027232     -0.082197
      1.96956     -0.42571      4.86183         0.004844      0.178595      0.037051
     -2.08812      1.06138     12.21921         0.021770      0.025082     -0.022190
     -5.85251     -1.32672      7.24059         0.002671      0.006829      0.001521
     -1.75372      5.94797      7.18169        -0.016822     -0.057776      0.115432
     -0.58576     -5.66999      8.24768        -0.005388      0.047808     -0.179891
      3.69994      0.89979      6.62963         0.015801      0.014119      0.100599
      4.54476      3.39291      6.99082         0.012619      0.007419      0.001667
     -4.60385     -1.84086      8.14908        -0.003927      0.007485      0.022579
     -1.87172     -0.24960      8.20107         0.002328      0.016698     -0.001357
     -1.86752     -0.30635     11.36341        -0.003432      0.008152     -0.000524
     -0.66711      5.03385      6.38966        -0.040799      0.030525      0.054280
     -0.60286      1.96063      6.47240         0.010266      0.005933      0.023045
     -0.56215      1.96585      3.34088         0.039355     -0.008404     -0.015766
      0.73287     -1.93338      8.22311         0.009031      0.011928     -0.030790
      0.75705     -1.94233     11.43919         0.005525      0.007881     -0.002380
      0.87982     -4.99876      8.30378         0.002869      0.017000     -0.039517
      2.09124      0.24012      3.41404         0.004933      0.091402     -0.000417
      4.92779      1.87708      6.46675         0.013525      0.005074      0.025581
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42504534 eV

  ML energy  without entropy=     -320.42504534  ML energy(sigma->0) =     -320.42504534

      MLFF:  cpu time      0.0101: real time      0.0144
     LOOP+:  cpu time      0.0101: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.57308326 E(eV): -.32042505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      398  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90705   -11.99012   -13.80263     2.30593    -1.44350    -0.24958
  in kB     -27.69351   -23.87627   -27.48556     4.59187    -2.87448    -0.49699
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.35 kB
  Total+kin.   -27.693     -23.876     -27.485       4.592      -2.874      -0.497
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12656      0.23120      6.48982         0.023690      0.086136      0.028599
      0.32499     -3.97638      4.79503        -0.163198      0.005924      0.028055
      1.04191     -2.76630      4.79171        -0.014462     -0.201737     -0.026441
      0.30541     -2.00715      5.12479         0.053216      0.010168     -0.031426
      1.39737     -2.54361      3.76783         0.019564     -0.095230     -0.008919
      1.86446     -2.78433      5.52515        -0.026859     -0.107861      0.018808
     -5.02518     -1.76071      9.71845        -0.001535      0.028390      0.018518
     -4.20486     -3.37717      7.78778        -0.005609      0.007378      0.000421
     -3.33965     -0.86136      7.87413        -0.007020      0.012141      0.007445
     -1.75532      0.13355      9.79165         0.013834     -0.006710     -0.000207
     -1.74271      1.34697      2.42640         0.011976      0.007559      0.000798
     -1.72215      1.12769      7.35027        -0.014636      0.024646      0.017121
     -1.04251      1.89514      4.89479         0.026187     -0.024282     -0.001298
     -0.79338      3.52046      6.96783        -0.041461      0.003342     -0.005506
     -0.74097     -1.34149      7.78251        -0.011748     -0.008629     -0.010428
     -0.52541     -1.04375     11.90065         0.002233      0.004731      0.000237
     -4.35527      2.01471      9.65709         0.063156     -0.180194      0.017236
      0.72865     -3.49298      7.68071         0.027271      0.009145     -0.040130
      0.84648      5.56925      6.65754        -0.001880     -0.005798      0.001020
      0.77421      1.10745      3.05498         0.015522      0.023177     -0.100841
      0.87902     -1.86777      9.83189        -0.004770     -0.001097     -0.010090
      0.87818      1.43198      6.71024        -0.000544      0.025318      0.098949
      1.47903     -4.91835      9.80331        -0.022362     -0.001965     -0.006095
      1.92627     -1.15383      7.52304        -0.015014     -0.026968     -0.081731
      1.96957     -0.42541      4.86189         0.004273      0.175572      0.036112
     -2.08809      1.06142     12.21918         0.021801      0.024837     -0.021972
     -5.85251     -1.32671      7.24059         0.002646      0.006786      0.001552
     -1.75375      5.94787      7.18189        -0.016593     -0.057852      0.114857
     -0.58577     -5.66991      8.24738        -0.005412      0.047562     -0.178910
      3.69997      0.89982      6.62980         0.015693      0.014150      0.100156
      4.54479      3.39292      6.99082         0.012610      0.007470      0.001630
     -4.60386     -1.84086      8.14910        -0.003947      0.007752      0.022743
     -1.87172     -0.24958      8.20107         0.002292      0.016474     -0.001455
     -1.86752     -0.30634     11.36341        -0.003303      0.007972     -0.000484
     -0.66715      5.03388      6.38971        -0.040471      0.030240      0.054091
     -0.60285      1.96063      6.47242         0.009947      0.006063      0.023241
     -0.56212      1.96585      3.34086         0.039020     -0.008010     -0.015742
      0.73288     -1.93337      8.22308         0.008740      0.011812     -0.031034
      0.75705     -1.94232     11.43919         0.005536      0.008066     -0.002615
      0.87982     -4.99874      8.30374         0.003202      0.017375     -0.039889
      2.09124      0.24021      3.41404         0.004777      0.090834     -0.001914
      4.92781      1.87708      6.46678         0.013636      0.005313      0.025539
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42575942 eV

  ML energy  without entropy=     -320.42575942  ML energy(sigma->0) =     -320.42575942

      MLFF:  cpu time      0.0107: real time      0.0128
     LOOP+:  cpu time      0.0107: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.57481977 E(eV): -.32042576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      399  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90081   -11.98334   -13.80445     2.31197    -1.44277    -0.24867
  in kB     -27.68109   -23.86277   -27.48920     4.60388    -2.87303    -0.49518
  external pressure =      -26.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.34 kB
  Total+kin.   -27.681     -23.863     -27.489       4.604      -2.873      -0.495
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12659      0.23128      6.48984         0.023391      0.086123      0.030641
      0.32462     -3.97636      4.79510        -0.161364      0.001631      0.027204
      1.04188     -2.76677      4.79165        -0.012282     -0.195993     -0.026145
      0.30589     -2.00707      5.12451         0.053023      0.010940     -0.031304
      1.39754     -2.54448      3.76775         0.020559     -0.093620     -0.008746
      1.86422     -2.78531      5.52532        -0.025819     -0.106014      0.018494
     -5.02518     -1.76067      9.71848        -0.001660      0.028507      0.018568
     -4.20487     -3.37715      7.78778        -0.005623      0.007478      0.000663
     -3.33967     -0.86134      7.87414        -0.006966      0.012130      0.007467
     -1.75530      0.13354      9.79165         0.013711     -0.006776     -0.000221
     -1.74269      1.34698      2.42640         0.012032      0.007486      0.000690
     -1.72217      1.12774      7.35030        -0.014534      0.024410      0.016996
     -1.04246      1.89510      4.89479         0.026744     -0.024433     -0.001227
     -0.79345      3.52046      6.96782        -0.041375      0.003351     -0.005611
     -0.74099     -1.34150      7.78249        -0.011674     -0.008444     -0.010285
     -0.52541     -1.04374     11.90065         0.002200      0.004681      0.000215
     -4.35515      2.01441      9.65712         0.058434     -0.182789      0.017459
      0.72870     -3.49297      7.68064         0.027234      0.009213     -0.039585
      0.84648      5.56924      6.65754        -0.001989     -0.005530      0.001142
      0.77423      1.10749      3.05481         0.015382      0.023171     -0.100373
      0.87901     -1.86777      9.83187        -0.004637     -0.001029     -0.010217
      0.87818      1.43202      6.71041        -0.000556      0.025405      0.098623
      1.47900     -4.91836      9.80330        -0.022941     -0.002285     -0.006135
      1.92624     -1.15388      7.52290        -0.015032     -0.026706     -0.081248
      1.96958     -0.42511      4.86196         0.003714      0.172598      0.035184
     -2.08805      1.06146     12.21914         0.021833      0.024590     -0.021754
     -5.85251     -1.32670      7.24060         0.002621      0.006743      0.001583
     -1.75378      5.94777      7.18208        -0.016368     -0.057923      0.114259
     -0.58578     -5.66983      8.24707        -0.005429      0.047318     -0.177924
      3.69999      0.89984      6.62997         0.015586      0.014183      0.099713
      4.54481      3.39293      6.99083         0.012602      0.007524      0.001591
     -4.60386     -1.84085      8.14913        -0.003970      0.008021      0.022907
     -1.87172     -0.24957      8.20106         0.002256      0.016246     -0.001551
     -1.86752     -0.30634     11.36341        -0.003173      0.007788     -0.000443
     -0.66719      5.03391      6.38976        -0.040133      0.029950      0.053891
     -0.60284      1.96064      6.47244         0.009634      0.006188      0.023431
     -0.56208      1.96584      3.34085         0.038688     -0.007617     -0.015716
      0.73289     -1.93335      8.22305         0.008447      0.011700     -0.031269
      0.75706     -1.94231     11.43919         0.005550      0.008251     -0.002855
      0.87982     -4.99873      8.30370         0.003523      0.017733     -0.040251
      2.09124      0.24030      3.41404         0.004623      0.090250     -0.003352
      4.92782      1.87709      6.46680         0.013739      0.005549      0.025493
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42646999 eV

  ML energy  without entropy=     -320.42646999  ML energy(sigma->0) =     -320.42646999

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.57656520 E(eV): -.32042647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      400  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89494   -11.97732   -13.80644     2.31740    -1.44205    -0.24778
  in kB     -27.66939   -23.85078   -27.49317     4.61470    -2.87159    -0.49341
  external pressure =      -26.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.34 kB
  Total+kin.   -27.669     -23.851     -27.493       4.615      -2.872      -0.493
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12661      0.23137      6.48987         0.023088      0.086094      0.032619
      0.32425     -3.97635      4.79516        -0.159492     -0.002451      0.026354
      1.04184     -2.76723      4.79159        -0.010288     -0.190655     -0.025857
      0.30638     -2.00697      5.12422         0.052826      0.011657     -0.031188
      1.39772     -2.54535      3.76767         0.021510     -0.092037     -0.008547
      1.86397     -2.78629      5.52549        -0.024828     -0.104178      0.018162
     -5.02518     -1.76062      9.71851        -0.001784      0.028623      0.018614
     -4.20488     -3.37714      7.78778        -0.005637      0.007583      0.000909
     -3.33968     -0.86131      7.87415        -0.006914      0.012119      0.007488
     -1.75528      0.13353      9.79165         0.013587     -0.006840     -0.000235
     -1.74267      1.34699      2.42640         0.012086      0.007416      0.000581
     -1.72220      1.12778      7.35033        -0.014433      0.024168      0.016867
     -1.04242      1.89506      4.89478         0.027303     -0.024584     -0.001156
     -0.79352      3.52047      6.96781        -0.041285      0.003357     -0.005713
     -0.74101     -1.34152      7.78247        -0.011598     -0.008260     -0.010144
     -0.52540     -1.04373     11.90065         0.002169      0.004628      0.000192
     -4.35505      2.01410      9.65715         0.053943     -0.185087      0.017687
      0.72874     -3.49295      7.68057         0.027194      0.009280     -0.039041
      0.84647      5.56923      6.65754        -0.002097     -0.005260      0.001265
      0.77426      1.10753      3.05464         0.015240      0.023168     -0.099907
      0.87901     -1.86777      9.83186        -0.004504     -0.000960     -0.010342
      0.87817      1.43207      6.71058        -0.000571      0.025495      0.098296
      1.47896     -4.91836      9.80329        -0.023519     -0.002605     -0.006174
      1.92622     -1.15392      7.52276        -0.015047     -0.026444     -0.080747
      1.96959     -0.42480      4.86202         0.003168      0.169672      0.034269
     -2.08801      1.06151     12.21910         0.021865      0.024342     -0.021538
     -5.85250     -1.32669      7.24060         0.002595      0.006702      0.001614
     -1.75381      5.94767      7.18228        -0.016147     -0.057987      0.113640
     -0.58579     -5.66975      8.24677        -0.005440      0.047075     -0.176934
      3.70002      0.89987      6.63014         0.015481      0.014218      0.099268
      4.54483      3.39295      6.99083         0.012594      0.007581      0.001552
     -4.60386     -1.84084      8.14915        -0.003996      0.008291      0.023071
     -1.87171     -0.24955      8.20106         0.002219      0.016013     -0.001644
     -1.86753     -0.30633     11.36341        -0.003042      0.007601     -0.000402
     -0.66723      5.03393      6.38981        -0.039786      0.029653      0.053679
     -0.60283      1.96065      6.47246         0.009327      0.006308      0.023616
     -0.56204      1.96583      3.34083         0.038357     -0.007225     -0.015688
      0.73290     -1.93334      8.22302         0.008155      0.011591     -0.031494
      0.75706     -1.94230     11.43918         0.005568      0.008435     -0.003099
      0.87983     -4.99871      8.30367         0.003831      0.018073     -0.040604
      2.09125      0.24039      3.41404         0.004469      0.089650     -0.004731
      4.92783      1.87709      6.46683         0.013832      0.005782      0.025443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42717737 eV

  ML energy  without entropy=     -320.42717737  ML energy(sigma->0) =     -320.42717737

      MLFF:  cpu time      0.0100: real time      0.0194
     LOOP+:  cpu time      0.0100: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.57831946 E(eV): -.32042718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      401  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88942   -11.97206   -13.80861     2.32227    -1.44135    -0.24690
  in kB     -27.65840   -23.84030   -27.49748     4.62441    -2.87021    -0.49167
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.33 kB
  Total+kin.   -27.658     -23.840     -27.497       4.624      -2.870      -0.492
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12663      0.23146      6.48990         0.022780      0.086049      0.034529
      0.32388     -3.97634      4.79522        -0.157585     -0.006329      0.025505
      1.04182     -2.76768      4.79153        -0.008468     -0.185700     -0.025580
      0.30687     -2.00687      5.12393         0.052630      0.012309     -0.031084
      1.39791     -2.54622      3.76759         0.022419     -0.090484     -0.008324
      1.86373     -2.78728      5.52567        -0.023886     -0.102356      0.017818
     -5.02519     -1.76057      9.71855        -0.001908      0.028739      0.018655
     -4.20489     -3.37713      7.78778        -0.005652      0.007691      0.001157
     -3.33969     -0.86129      7.87417        -0.006864      0.012107      0.007510
     -1.75525      0.13352      9.79165         0.013460     -0.006901     -0.000248
     -1.74265      1.34701      2.42640         0.012139      0.007348      0.000470
     -1.72222      1.12782      7.35036        -0.014337      0.023930      0.016743
     -1.04237      1.89501      4.89478         0.027861     -0.024734     -0.001084
     -0.79360      3.52048      6.96780        -0.041191      0.003359     -0.005811
     -0.74103     -1.34153      7.78245        -0.011520     -0.008077     -0.010005
     -0.52540     -1.04372     11.90065         0.002141      0.004573      0.000169
     -4.35495      2.01378      9.65718         0.049675     -0.187100      0.017919
      0.72879     -3.49294      7.68051         0.027152      0.009347     -0.038501
      0.84647      5.56922      6.65755        -0.002204     -0.004987      0.001389
      0.77429      1.10757      3.05446         0.015096      0.023166     -0.099442
      0.87900     -1.86777      9.83184        -0.004370     -0.000890     -0.010466
      0.87817      1.43211      6.71075        -0.000588      0.025588      0.097971
      1.47892     -4.91836      9.80328        -0.024094     -0.002925     -0.006211
      1.92619     -1.15397      7.52262        -0.015058     -0.026183     -0.080229
      1.96959     -0.42450      4.86208         0.002635      0.166797      0.033370
     -2.08798      1.06155     12.21906         0.021899      0.024092     -0.021322
     -5.85250     -1.32667      7.24060         0.002569      0.006662      0.001645
     -1.75384      5.94757      7.18248        -0.015930     -0.058046      0.113000
     -0.58580     -5.66967      8.24646        -0.005446      0.046833     -0.175939
      3.70005      0.89989      6.63032         0.015376      0.014253      0.098822
      4.54485      3.39296      6.99083         0.012587      0.007641      0.001511
     -4.60387     -1.84083      8.14917        -0.004026      0.008562      0.023234
     -1.87171     -0.24953      8.20106         0.002181      0.015776     -0.001734
     -1.86753     -0.30632     11.36341        -0.002910      0.007410     -0.000361
     -0.66727      5.03396      6.38987        -0.039431      0.029351      0.053455
     -0.60282      1.96065      6.47249         0.009026      0.006422      0.023795
     -0.56200      1.96582      3.34081         0.038030     -0.006837     -0.015658
      0.73290     -1.93333      8.22299         0.007862      0.011486     -0.031709
      0.75707     -1.94230     11.43918         0.005589      0.008618     -0.003347
      0.87983     -4.99869      8.30363         0.004127      0.018395     -0.040948
      2.09125      0.24048      3.41404         0.004318      0.089034     -0.006050
      4.92785      1.87710      6.46685         0.013916      0.006011      0.025389
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42788184 eV

  ML energy  without entropy=     -320.42788184  ML energy(sigma->0) =     -320.42788184

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.58008246 E(eV): -.32042788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      402  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88426   -11.96750   -13.81096     2.32660    -1.44068    -0.24606
  in kB     -27.64811   -23.83122   -27.50216     4.63302    -2.86887    -0.48999
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.33 kB
  Total+kin.   -27.648     -23.831     -27.502       4.633      -2.869      -0.490
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12666      0.23155      6.48994         0.022468      0.085987      0.036370
      0.32350     -3.97635      4.79528        -0.155646     -0.010009      0.024660
      1.04179     -2.76813      4.79147        -0.006810     -0.181108     -0.025314
      0.30737     -2.00676      5.12363         0.052430      0.012901     -0.030987
      1.39812     -2.54709      3.76751         0.023283     -0.088962     -0.008080
      1.86350     -2.78827      5.52584        -0.022989     -0.100550      0.017462
     -5.02519     -1.76052      9.71858        -0.002032      0.028854      0.018691
     -4.20490     -3.37711      7.78779        -0.005666      0.007803      0.001409
     -3.33970     -0.86127      7.87418        -0.006815      0.012094      0.007530
     -1.75523      0.13350      9.79165         0.013331     -0.006960     -0.000261
     -1.74263      1.34702      2.42641         0.012191      0.007282      0.000358
     -1.72225      1.12786      7.35039        -0.014244      0.023691      0.016620
     -1.04232      1.89497      4.89478         0.028418     -0.024884     -0.001011
     -0.79367      3.52048      6.96779        -0.041093      0.003358     -0.005906
     -0.74105     -1.34155      7.78243        -0.011439     -0.007896     -0.009870
     -0.52539     -1.04372     11.90065         0.002115      0.004515      0.000146
     -4.35485      2.01345      9.65721         0.045623     -0.188837      0.018155
      0.72884     -3.49292      7.68044         0.027107      0.009414     -0.037965
      0.84647      5.56921      6.65755        -0.002311     -0.004713      0.001515
      0.77431      1.10761      3.05428         0.014950      0.023166     -0.098978
      0.87899     -1.86777      9.83182        -0.004236     -0.000819     -0.010588
      0.87817      1.43216      6.71092        -0.000607      0.025684      0.097646
      1.47887     -4.91837      9.80327        -0.024665     -0.003245     -0.006248
      1.92616     -1.15402      7.52247        -0.015066     -0.025923     -0.079696
      1.96960     -0.42420      4.86214         0.002115      0.163971      0.032486
     -2.08794      1.06159     12.21903         0.021936      0.023841     -0.021104
     -5.85249     -1.32666      7.24060         0.002542      0.006623      0.001676
     -1.75387      5.94747      7.18268        -0.015718     -0.058097      0.112339
     -0.58581     -5.66958      8.24614        -0.005449      0.046591     -0.174944
      3.70008      0.89992      6.63049         0.015271      0.014290      0.098375
      4.54487      3.39297      6.99083         0.012581      0.007702      0.001469
     -4.60387     -1.84082      8.14919        -0.004061      0.008835      0.023397
     -1.87171     -0.24952      8.20106         0.002142      0.015536     -0.001822
     -1.86753     -0.30631     11.36341        -0.002777      0.007216     -0.000320
     -0.66731      5.03399      6.38992        -0.039068      0.029043      0.053220
     -0.60281      1.96066      6.47251         0.008732      0.006530      0.023968
     -0.56196      1.96582      3.34080         0.037705     -0.006450     -0.015626
      0.73291     -1.93332      8.22295         0.007569      0.011384     -0.031914
      0.75707     -1.94229     11.43918         0.005614      0.008800     -0.003599
      0.87983     -4.99867      8.30358         0.004411      0.018700     -0.041282
      2.09126      0.24057      3.41403         0.004167      0.088404     -0.007310
      4.92786      1.87710      6.46688         0.013991      0.006236      0.025330
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42858367 eV

  ML energy  without entropy=     -320.42858367  ML energy(sigma->0) =     -320.42858367

      MLFF:  cpu time      0.0134: real time      0.0145
     LOOP+:  cpu time      0.0134: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.58185410 E(eV): -.32042858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      403  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87939   -11.96362   -13.81345     2.33039    -1.44003    -0.24522
  in kB     -27.63843   -23.82350   -27.50711     4.64058    -2.86756    -0.48830
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.638     -23.823     -27.507       4.641      -2.868      -0.488
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12668      0.23164      6.48998         0.022153      0.085908      0.038140
      0.32312     -3.97637      4.79535        -0.153677     -0.013498      0.023819
      1.04177     -2.76858      4.79140        -0.005303     -0.176858     -0.025059
      0.30788     -2.00664      5.12333         0.052223      0.013435     -0.030897
      1.39834     -2.54796      3.76743         0.024104     -0.087471     -0.007819
      1.86327     -2.78925      5.52601        -0.022139     -0.098763      0.017097
     -5.02519     -1.76046      9.71861        -0.002154      0.028969      0.018722
     -4.20491     -3.37710      7.78779        -0.005681      0.007919      0.001662
     -3.33971     -0.86125      7.87419        -0.006769      0.012081      0.007550
     -1.75520      0.13349      9.79165         0.013201     -0.007017     -0.000273
     -1.74260      1.34703      2.42641         0.012241      0.007219      0.000245
     -1.72228      1.12791      7.35042        -0.014154      0.023451      0.016497
     -1.04227      1.89493      4.89478         0.028973     -0.025033     -0.000938
     -0.79374      3.52049      6.96778        -0.040991      0.003353     -0.005998
     -0.74107     -1.34156      7.78242        -0.011358     -0.007717     -0.009737
     -0.52539     -1.04371     11.90066         0.002091      0.004455      0.000123
     -4.35476      2.01311      9.65724         0.041778     -0.190312      0.018395
      0.72889     -3.49290      7.68037         0.027060      0.009480     -0.037431
      0.84646      5.56920      6.65755        -0.002417     -0.004438      0.001642
      0.77434      1.10766      3.05410         0.014804      0.023167     -0.098516
      0.87898     -1.86778      9.83180        -0.004102     -0.000747     -0.010707
      0.87817      1.43220      6.71110        -0.000628      0.025782      0.097321
      1.47883     -4.91837      9.80326        -0.025234     -0.003564     -0.006282
      1.92614     -1.15407      7.52233        -0.015070     -0.025663     -0.079147
      1.96960     -0.42390      4.86220         0.001606      0.161197      0.031619
     -2.08790      1.06164     12.21899         0.021972      0.023589     -0.020890
     -5.85249     -1.32665      7.24061         0.002515      0.006585      0.001707
     -1.75389      5.94736      7.18288        -0.015510     -0.058140      0.111660
     -0.58582     -5.66950      8.24582        -0.005445      0.046349     -0.173941
      3.70010      0.89994      6.63067         0.015167      0.014328      0.097928
      4.54490      3.39299      6.99084         0.012575      0.007767      0.001425
     -4.60388     -1.84082      8.14922        -0.004099      0.009108      0.023560
     -1.87171     -0.24950      8.20106         0.002101      0.015294     -0.001906
     -1.86754     -0.30631     11.36341        -0.002644      0.007020     -0.000280
     -0.66735      5.03402      6.38998        -0.038697      0.028729      0.052974
     -0.60280      1.96066      6.47254         0.008445      0.006632      0.024136
     -0.56192      1.96581      3.34078         0.037384     -0.006067     -0.015592
      0.73292     -1.93331      8.22292         0.007277      0.011285     -0.032108
      0.75708     -1.94228     11.43917         0.005643      0.008980     -0.003855
      0.87984     -4.99865      8.30354         0.004681      0.018986     -0.041607
      2.09126      0.24066      3.41402         0.004019      0.087760     -0.008510
      4.92788      1.87711      6.46691         0.014056      0.006457      0.025268
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42928307 eV

  ML energy  without entropy=     -320.42928307  ML energy(sigma->0) =     -320.42928307

      MLFF:  cpu time      0.0118: real time      0.0208
     LOOP+:  cpu time      0.0118: real time      0.0208

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.58363428 E(eV): -.32042928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      404  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87483   -11.96038   -13.81608     2.33368    -1.43939    -0.24438
  in kB     -27.62934   -23.81705   -27.51236     4.64712    -2.86630    -0.48665
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.629     -23.817     -27.512       4.647      -2.866      -0.487
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12671      0.23174      6.49002         0.021834      0.085813      0.039840
      0.32274     -3.97640      4.79541        -0.151683     -0.016803      0.022982
      1.04176     -2.76902      4.79134        -0.003934     -0.172931     -0.024816
      0.30840     -2.00651      5.12303         0.052010      0.013912     -0.030813
      1.39857     -2.54884      3.76735         0.024882     -0.086012     -0.007543
      1.86304     -2.79024      5.52618        -0.021332     -0.096997      0.016727
     -5.02520     -1.76041      9.71865        -0.002276      0.029082      0.018748
     -4.20492     -3.37709      7.78779        -0.005696      0.008038      0.001919
     -3.33973     -0.86123      7.87421        -0.006724      0.012067      0.007570
     -1.75518      0.13348      9.79165         0.013069     -0.007071     -0.000285
     -1.74258      1.34705      2.42641         0.012289      0.007158      0.000131
     -1.72230      1.12795      7.35045        -0.014067      0.023211      0.016375
     -1.04222      1.89488      4.89478         0.029527     -0.025181     -0.000864
     -0.79382      3.52049      6.96777        -0.040885      0.003345     -0.006087
     -0.74109     -1.34158      7.78240        -0.011275     -0.007539     -0.009607
     -0.52539     -1.04370     11.90066         0.002070      0.004392      0.000100
     -4.35468      2.01276      9.65728         0.038133     -0.191537      0.018636
      0.72894     -3.49289      7.68030         0.027010      0.009545     -0.036902
      0.84646      5.56919      6.65755        -0.002521     -0.004162      0.001771
      0.77437      1.10770      3.05392         0.014657      0.023168     -0.098055
      0.87897     -1.86778      9.83178        -0.003968     -0.000674     -0.010825
      0.87817      1.43225      6.71128        -0.000650      0.025882      0.096999
      1.47878     -4.91838      9.80325        -0.025798     -0.003883     -0.006316
      1.92611     -1.15411      7.52218        -0.015070     -0.025403     -0.078583
      1.96961     -0.42360      4.86226         0.001108      0.158472      0.030771
     -2.08786      1.06168     12.21895         0.022008      0.023336     -0.020676
     -5.85248     -1.32664      7.24061         0.002488      0.006549      0.001738
     -1.75392      5.94726      7.18309        -0.015308     -0.058175      0.110963
     -0.58583     -5.66941      8.24550        -0.005436      0.046107     -0.172936
      3.70013      0.89997      6.63085         0.015062      0.014366      0.097481
      4.54492      3.39300      6.99084         0.012571      0.007833      0.001380
     -4.60388     -1.84081      8.14924        -0.004141      0.009383      0.023721
     -1.87170     -0.24948      8.20106         0.002059      0.015049     -0.001987
     -1.86754     -0.30630     11.36341        -0.002510      0.006822     -0.000239
     -0.66739      5.03406      6.39003        -0.038319      0.028411      0.052717
     -0.60279      1.96067      6.47256         0.008164      0.006729      0.024299
     -0.56188      1.96580      3.34077         0.037067     -0.005686     -0.015557
      0.73293     -1.93330      8.22289         0.006986      0.011190     -0.032292
      0.75709     -1.94227     11.43917         0.005675      0.009160     -0.004114
      0.87984     -4.99863      8.30350         0.004938      0.019254     -0.041922
      2.09127      0.24075      3.41402         0.003872      0.087102     -0.009653
      4.92789      1.87712      6.46693         0.014112      0.006674      0.025203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.42998023 eV

  ML energy  without entropy=     -320.42998023  ML energy(sigma->0) =     -320.42998023

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.58542291 E(eV): -.32042998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      405  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87055   -11.95776   -13.81887     2.33647    -1.43878    -0.24357
  in kB     -27.62082   -23.81182   -27.51791     4.65268    -2.86507    -0.48503
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.621     -23.812     -27.518       4.653      -2.865      -0.485
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12673      0.23183      6.49006         0.021512      0.085702      0.041468
      0.32235     -3.97643      4.79546        -0.149665     -0.019932      0.022150
      1.04174     -2.76946      4.79128        -0.002693     -0.169303     -0.024584
      0.30892     -2.00637      5.12272         0.051788      0.014332     -0.030734
      1.39881     -2.54971      3.76727         0.025616     -0.084586     -0.007256
      1.86282     -2.79123      5.52635        -0.020567     -0.095252      0.016353
     -5.02520     -1.76036      9.71868        -0.002397      0.029194      0.018769
     -4.20493     -3.37707      7.78779        -0.005711      0.008160      0.002177
     -3.33974     -0.86120      7.87422        -0.006682      0.012052      0.007589
     -1.75515      0.13347      9.79165         0.012936     -0.007124     -0.000296
     -1.74256      1.34706      2.42641         0.012336      0.007101      0.000016
     -1.72233      1.12800      7.35048        -0.013983      0.022971      0.016254
     -1.04216      1.89483      4.89477         0.030079     -0.025329     -0.000790
     -0.79390      3.52050      6.96776        -0.040774      0.003334     -0.006173
     -0.74111     -1.34159      7.78238        -0.011190     -0.007363     -0.009480
     -0.52538     -1.04369     11.90066         0.002051      0.004328      0.000077
     -4.35460      2.01240      9.65731         0.034678     -0.192524      0.018879
      0.72899     -3.49287      7.68023         0.026958      0.009609     -0.036376
      0.84645      5.56918      6.65756        -0.002625     -0.003885      0.001900
      0.77439      1.10774      3.05374         0.014511      0.023170     -0.097596
      0.87897     -1.86778      9.83176        -0.003833     -0.000599     -0.010940
      0.87817      1.43230      6.71147        -0.000674      0.025983      0.096677
      1.47874     -4.91839      9.80324        -0.026358     -0.004200     -0.006348
      1.92608     -1.15416      7.52203        -0.015066     -0.025144     -0.078006
      1.96961     -0.42330      4.86232         0.000622      0.155799      0.029942
     -2.08781      1.06173     12.21891         0.022045      0.023082     -0.020464
     -5.85248     -1.32663      7.24061         0.002460      0.006515      0.001769
     -1.75395      5.94715      7.18330        -0.015110     -0.058201      0.110248
     -0.58584     -5.66933      8.24517        -0.005424      0.045864     -0.171927
      3.70016      0.90000      6.63104         0.014957      0.014405      0.097034
      4.54494      3.39302      6.99084         0.012567      0.007902      0.001334
     -4.60388     -1.84080      8.14927        -0.004187      0.009660      0.023881
     -1.87170     -0.24947      8.20105         0.002016      0.014801     -0.002064
     -1.86754     -0.30629     11.36341        -0.002375      0.006623     -0.000199
     -0.66743      5.03409      6.39009        -0.037935      0.028089      0.052450
     -0.60278      1.96068      6.47259         0.007890      0.006819      0.024456
     -0.56184      1.96580      3.34075         0.036753     -0.005309     -0.015520
      0.73294     -1.93328      8.22285         0.006695      0.011099     -0.032464
      0.75709     -1.94226     11.43917         0.005711      0.009338     -0.004376
      0.87985     -4.99861      8.30345         0.005182      0.019503     -0.042228
      2.09127      0.24085      3.41401         0.003726      0.086431     -0.010737
      4.92791      1.87712      6.46696         0.014158      0.006888      0.025133
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43067528 eV

  ML energy  without entropy=     -320.43067528  ML energy(sigma->0) =     -320.43067528

      MLFF:  cpu time      0.0099: real time      0.0179
     LOOP+:  cpu time      0.0099: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.58721989 E(eV): -.32043068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      406  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86653   -11.95571   -13.82179     2.33880    -1.43818    -0.24277
  in kB     -27.61283   -23.80774   -27.52373     4.65731    -2.86389    -0.48344
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.31 kB
  Total+kin.   -27.613     -23.808     -27.524       4.657      -2.864      -0.483
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12676      0.23193      6.49011         0.021187      0.085574      0.043023
      0.32197     -3.97648      4.79552        -0.147627     -0.022892      0.021325
      1.04174     -2.76990      4.79122        -0.001568     -0.165956     -0.024366
      0.30945     -2.00623      5.12240         0.051556      0.014697     -0.030660
      1.39907     -2.55058      3.76720         0.026308     -0.083195     -0.006960
      1.86261     -2.79221      5.52652        -0.019844     -0.093532      0.015977
     -5.02521     -1.76030      9.71872        -0.002517      0.029305      0.018786
     -4.20494     -3.37706      7.78780        -0.005725      0.008286      0.002438
     -3.33975     -0.86118      7.87424        -0.006641      0.012037      0.007607
     -1.75513      0.13345      9.79165         0.012801     -0.007174     -0.000307
     -1.74254      1.34707      2.42641         0.012381      0.007047     -0.000100
     -1.72235      1.12804      7.35051        -0.013902      0.022729      0.016133
     -1.04211      1.89478      4.89477         0.030628     -0.025476     -0.000716
     -0.79397      3.52051      6.96775        -0.040659      0.003319     -0.006255
     -0.74114     -1.34160      7.78236        -0.011105     -0.007189     -0.009356
     -0.52538     -1.04368     11.90066         0.002034      0.004261      0.000054
     -4.35453      2.01204      9.65735         0.031406     -0.193284      0.019123
      0.72904     -3.49285      7.68016         0.026904      0.009671     -0.035854
      0.84645      5.56917      6.65756        -0.002727     -0.003607      0.002031
      0.77442      1.10779      3.05355         0.014365      0.023171     -0.097138
      0.87896     -1.86778      9.83174        -0.003699     -0.000524     -0.011052
      0.87817      1.43235      6.71165        -0.000698      0.026086      0.096357
      1.47869     -4.91839      9.80322        -0.026912     -0.004517     -0.006379
      1.92605     -1.15421      7.52188        -0.015057     -0.024884     -0.077415
      1.96961     -0.42299      4.86238         0.000146      0.153176      0.029133
     -2.08777      1.06177     12.21887         0.022083      0.022828     -0.020252
     -5.85247     -1.32661      7.24062         0.002432      0.006482      0.001799
     -1.75398      5.94704      7.18351        -0.014918     -0.058217      0.109517
     -0.58585     -5.66924      8.24484        -0.005410      0.045620     -0.170916
      3.70019      0.90002      6.63122         0.014851      0.014444      0.096587
      4.54497      3.39303      6.99084         0.012564      0.007972      0.001286
     -4.60389     -1.84079      8.14929        -0.004237      0.009937      0.024040
     -1.87170     -0.24945      8.20105         0.001971      0.014553     -0.002139
     -1.86754     -0.30628     11.36341        -0.002241      0.006422     -0.000160
     -0.66747      5.03412      6.39015        -0.037544      0.027763      0.052173
     -0.60277      1.96069      6.47261         0.007623      0.006903      0.024608
     -0.56180      1.96579      3.34073         0.036444     -0.004936     -0.015482
      0.73294     -1.93327      8.22282         0.006406      0.011010     -0.032625
      0.75710     -1.94225     11.43916         0.005751      0.009514     -0.004641
      0.87985     -4.99859      8.30341         0.005412      0.019734     -0.042524
      2.09128      0.24094      3.41400         0.003582      0.085747     -0.011764
      4.92792      1.87713      6.46699         0.014195      0.007097      0.025061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43136837 eV

  ML energy  without entropy=     -320.43136837  ML energy(sigma->0) =     -320.43136837

      MLFF:  cpu time      0.0100: real time      0.0204
     LOOP+:  cpu time      0.0100: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.58902512 E(eV): -.32043137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      407  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86277   -11.95420   -13.82485     2.34068    -1.43761    -0.24199
  in kB     -27.60533   -23.80474   -27.52981     4.66106    -2.86275    -0.48187
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.31 kB
  Total+kin.   -27.605     -23.805     -27.530       4.661      -2.863      -0.482
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12678      0.23203      6.49015         0.020859      0.085430      0.044505
      0.32158     -3.97653      4.79558        -0.145570     -0.025690      0.020506
      1.04173     -2.77034      4.79115        -0.000549     -0.162869     -0.024160
      0.30999     -2.00608      5.12208         0.051313      0.015007     -0.030590
      1.39934     -2.55146      3.76712         0.026957     -0.081837     -0.006657
      1.86239     -2.79320      5.52669        -0.019160     -0.091837      0.015602
     -5.02521     -1.76024      9.71876        -0.002635      0.029414      0.018799
     -4.20495     -3.37704      7.78780        -0.005741      0.008414      0.002701
     -3.33977     -0.86116      7.87425        -0.006602      0.012020      0.007624
     -1.75510      0.13344      9.79165         0.012665     -0.007223     -0.000317
     -1.74251      1.34709      2.42641         0.012424      0.006996     -0.000216
     -1.72238      1.12808      7.35054        -0.013823      0.022488      0.016012
     -1.04205      1.89474      4.89477         0.031174     -0.025622     -0.000641
     -0.79405      3.52051      6.96773        -0.040540      0.003302     -0.006334
     -0.74116     -1.34162      7.78234        -0.011019     -0.007016     -0.009235
     -0.52537     -1.04367     11.90066         0.002020      0.004192      0.000031
     -4.35447      2.01166      9.65738         0.028308     -0.193832      0.019367
      0.72909     -3.49283      7.68009         0.026847      0.009733     -0.035337
      0.84644      5.56917      6.65756        -0.002828     -0.003330      0.002163
      0.77445      1.10783      3.05336         0.014221      0.023172     -0.096681
      0.87895     -1.86778      9.83172        -0.003564     -0.000448     -0.011162
      0.87817      1.43240      6.71184        -0.000723      0.026189      0.096038
      1.47864     -4.91840      9.80321        -0.027461     -0.004832     -0.006409
      1.92602     -1.15426      7.52173        -0.015045     -0.024625     -0.076812
      1.96961     -0.42269      4.86244        -0.000319      0.150604      0.028346
     -2.08773      1.06181     12.21883         0.022122      0.022574     -0.020041
     -5.85247     -1.32660      7.24062         0.002403      0.006451      0.001829
     -1.75401      5.94692      7.18373        -0.014732     -0.058224      0.108772
     -0.58586     -5.66915      8.24451        -0.005393      0.045374     -0.169902
      3.70022      0.90005      6.63141         0.014743      0.014483      0.096141
      4.54499      3.39305      6.99085         0.012562      0.008044      0.001237
     -4.60389     -1.84078      8.14932        -0.004291      0.010215      0.024198
     -1.87170     -0.24944      8.20105         0.001924      0.014303     -0.002209
     -1.86755     -0.30628     11.36341        -0.002106      0.006220     -0.000121
     -0.66752      5.03415      6.39021        -0.037149      0.027433      0.051885
     -0.60276      1.96069      6.47264         0.007362      0.006981      0.024755
     -0.56176      1.96578      3.34071         0.036139     -0.004567     -0.015444
      0.73295     -1.93326      8.22278         0.006119      0.010926     -0.032774
      0.75710     -1.94224     11.43916         0.005794      0.009688     -0.004908
      0.87986     -4.99857      8.30336         0.005629      0.019946     -0.042810
      2.09128      0.24104      3.41398         0.003440      0.085051     -0.012735
      4.92794      1.87714      6.46702         0.014223      0.007302      0.024984
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43205958 eV

  ML energy  without entropy=     -320.43205958  ML energy(sigma->0) =     -320.43205958

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.59083850 E(eV): -.32043206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      408  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85924   -11.95321   -13.82803     2.34213    -1.43706    -0.24122
  in kB     -27.59830   -23.80276   -27.53615     4.66395    -2.86165    -0.48034
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.31 kB
  Total+kin.   -27.598     -23.803     -27.536       4.664      -2.862      -0.480
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12681      0.23213      6.49020         0.020528      0.085270      0.045914
      0.32119     -3.97659      4.79564        -0.143498     -0.028333      0.019695
      1.04172     -2.77078      4.79109         0.000375     -0.160022     -0.023966
      0.31053     -2.00593      5.12176         0.051059      0.015266     -0.030524
      1.39961     -2.55233      3.76705         0.027564     -0.080513     -0.006351
      1.86219     -2.79418      5.52686        -0.018513     -0.090169      0.015230
     -5.02522     -1.76019      9.71879        -0.002753      0.029523      0.018806
     -4.20496     -3.37702      7.78781        -0.005756      0.008544      0.002966
     -3.33978     -0.86113      7.87427        -0.006565      0.012003      0.007641
     -1.75508      0.13342      9.79165         0.012528     -0.007270     -0.000327
     -1.74249      1.34710      2.42641         0.012465      0.006949     -0.000333
     -1.72241      1.12813      7.35057        -0.013748      0.022247      0.015892
     -1.04199      1.89468      4.89477         0.031716     -0.025768     -0.000567
     -0.79413      3.52052      6.96772        -0.040417      0.003282     -0.006410
     -0.74118     -1.34163      7.78232        -0.010932     -0.006845     -0.009117
     -0.52537     -1.04367     11.90066         0.002007      0.004121      0.000007
     -4.35441      2.01128      9.65742         0.025375     -0.194178      0.019610
      0.72915     -3.49281      7.68001         0.026788      0.009793     -0.034824
      0.84644      5.56916      6.65757        -0.002928     -0.003054      0.002295
      0.77448      1.10788      3.05317         0.014078      0.023172     -0.096226
      0.87894     -1.86778      9.83170        -0.003430     -0.000371     -0.011269
      0.87816      1.43245      6.71203        -0.000747      0.026293      0.095721
      1.47858     -4.91841      9.80320        -0.028004     -0.005146     -0.006437
      1.92599     -1.15431      7.52158        -0.015028     -0.024365     -0.076196
      1.96961     -0.42239      4.86249        -0.000774      0.148082      0.027580
     -2.08769      1.06186     12.21879         0.022162      0.022320     -0.019831
     -5.85246     -1.32659      7.24062         0.002374      0.006422      0.001859
     -1.75404      5.94681      7.18394        -0.014551     -0.058221      0.108012
     -0.58587     -5.66906      8.24417        -0.005375      0.045125     -0.168885
      3.70025      0.90008      6.63160         0.014634      0.014522      0.095695
      4.54502      3.39306      6.99085         0.012561      0.008118      0.001187
     -4.60390     -1.84076      8.14935        -0.004349      0.010494      0.024353
     -1.87170     -0.24942      8.20105         0.001875      0.014052     -0.002276
     -1.86755     -0.30627     11.36341        -0.001971      0.006018     -0.000083
     -0.66756      5.03418      6.39027        -0.036748      0.027100      0.051589
     -0.60275      1.96070      6.47267         0.007108      0.007053      0.024897
     -0.56172      1.96578      3.34070         0.035839     -0.004202     -0.015404
      0.73296     -1.93325      8.22274         0.005833      0.010845     -0.032912
      0.75711     -1.94223     11.43915         0.005842      0.009861     -0.005178
      0.87987     -4.99855      8.30331         0.005833      0.020139     -0.043087
      2.09128      0.24113      3.41397         0.003300      0.084343     -0.013650
      4.92795      1.87715      6.46704         0.014241      0.007502      0.024905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43274900 eV

  ML energy  without entropy=     -320.43274900  ML energy(sigma->0) =     -320.43274900

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.59265994 E(eV): -.32043275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      409  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85593   -11.95270   -13.83131     2.34318    -1.43653    -0.24046
  in kB     -27.59170   -23.80175   -27.54269     4.66604    -2.86061    -0.47884
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.31 kB
  Total+kin.   -27.592     -23.802     -27.543       4.666      -2.861      -0.479
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12683      0.23223      6.49026         0.020194      0.085095      0.047251
      0.32080     -3.97666      4.79569        -0.141412     -0.030829      0.018891
      1.04172     -2.77121      4.79102         0.001212     -0.157398     -0.023786
      0.31108     -2.00577      5.12143         0.050793      0.015473     -0.030461
      1.39990     -2.55321      3.76698         0.028131     -0.079223     -0.006047
      1.86198     -2.79516      5.52702        -0.017902     -0.088528      0.014862
     -5.02522     -1.76013      9.71883        -0.002870      0.029629      0.018810
     -4.20498     -3.37701      7.78781        -0.005771      0.008677      0.003233
     -3.33979     -0.86111      7.87428        -0.006530      0.011985      0.007657
     -1.75505      0.13341      9.79165         0.012390     -0.007315     -0.000336
     -1.74246      1.34712      2.42641         0.012505      0.006905     -0.000450
     -1.72244      1.12817      7.35061        -0.013675      0.022005      0.015772
     -1.04192      1.89463      4.89477         0.032254     -0.025912     -0.000493
     -0.79422      3.52053      6.96771        -0.040289      0.003260     -0.006483
     -0.74120     -1.34165      7.78231        -0.010845     -0.006676     -0.009002
     -0.52537     -1.04366     11.90066         0.001997      0.004048     -0.000017
     -4.35435      2.01089      9.65746         0.022599     -0.194336      0.019853
      0.72920     -3.49279      7.67994         0.026727      0.009851     -0.034316
      0.84643      5.56915      6.65757        -0.003027     -0.002778      0.002429
      0.77451      1.10792      3.05297         0.013938      0.023170     -0.095771
      0.87894     -1.86778      9.83168        -0.003297     -0.000293     -0.011373
      0.87816      1.43250      6.71222        -0.000772      0.026397      0.095406
      1.47853     -4.91842      9.80319        -0.028541     -0.005458     -0.006465
      1.92596     -1.15436      7.52142        -0.015006     -0.024104     -0.075570
      1.96961     -0.42209      4.86255        -0.001220      0.145609      0.026837
     -2.08764      1.06191     12.21875         0.022202      0.022066     -0.019621
     -5.85246     -1.32658      7.24063         0.002345      0.006394      0.001888
     -1.75407      5.94669      7.18416        -0.014376     -0.058207      0.107239
     -0.58588     -5.66897      8.24383        -0.005355      0.044874     -0.167866
      3.70028      0.90011      6.63180         0.014524      0.014560      0.095250
      4.54504      3.39308      6.99085         0.012562      0.008194      0.001136
     -4.60390     -1.84075      8.14938        -0.004412      0.010774      0.024507
     -1.87169     -0.24940      8.20104         0.001825      0.013802     -0.002339
     -1.86755     -0.30626     11.36341        -0.001836      0.005816     -0.000046
     -0.66760      5.03421      6.39032        -0.036344      0.026764      0.051283
     -0.60275      1.96071      6.47270         0.006862      0.007118      0.025034
     -0.56168      1.96577      3.34068         0.035544     -0.003842     -0.015364
      0.73297     -1.93323      8.22271         0.005550      0.010767     -0.033039
      0.75712     -1.94222     11.43915         0.005893      0.010031     -0.005450
      0.87987     -4.99853      8.30326         0.006023      0.020314     -0.043354
      2.09129      0.24123      3.41396         0.003161      0.083625     -0.014512
      4.92797      1.87715      6.46707         0.014249      0.007697      0.024825
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43343669 eV

  ML energy  without entropy=     -320.43343669  ML energy(sigma->0) =     -320.43343669

      MLFF:  cpu time      0.0098: real time      0.0222
     LOOP+:  cpu time      0.0098: real time      0.0222

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.59448935 E(eV): -.32043344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      410  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85282   -11.95263   -13.83474     2.34384    -1.43602    -0.23972
  in kB     -27.58551   -23.80162   -27.54951     4.66736    -2.85960    -0.47736
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.31 kB
  Total+kin.   -27.585     -23.801     -27.549       4.667      -2.860      -0.477
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12686      0.23234      6.49031         0.019858      0.084903      0.048515
      0.32041     -3.97674      4.79574        -0.139315     -0.033184      0.018097
      1.04173     -2.77165      4.79096         0.001973     -0.154978     -0.023620
      0.31164     -2.00560      5.12110         0.050513      0.015632     -0.030401
      1.40021     -2.55408      3.76691         0.028657     -0.077969     -0.005741
      1.86178     -2.79614      5.52719        -0.017326     -0.086916      0.014500
     -5.02523     -1.76007      9.71887        -0.002985      0.029734      0.018809
     -4.20499     -3.37699      7.78782        -0.005787      0.008811      0.003501
     -3.33981     -0.86109      7.87430        -0.006496      0.011966      0.007672
     -1.75503      0.13339      9.79165         0.012250     -0.007358     -0.000344
     -1.74244      1.34713      2.42641         0.012542      0.006865     -0.000568
     -1.72247      1.12822      7.35064        -0.013605      0.021764      0.015652
     -1.04186      1.89458      4.89477         0.032788     -0.026055     -0.000418
     -0.79430      3.52053      6.96770        -0.040156      0.003235     -0.006553
     -0.74122     -1.34166      7.78229        -0.010757     -0.006509     -0.008890
     -0.52536     -1.04365     11.90066         0.001988      0.003973     -0.000042
     -4.35430      2.01049      9.65750         0.019971     -0.194315      0.020094
      0.72926     -3.49277      7.67987         0.026664      0.009907     -0.033812
      0.84643      5.56915      6.65758        -0.003124     -0.002503      0.002564
      0.77454      1.10797      3.05278         0.013800      0.023167     -0.095319
      0.87893     -1.86778      9.83165        -0.003163     -0.000215     -0.011474
      0.87816      1.43256      6.71242        -0.000796      0.026501      0.095092
      1.47847     -4.91843      9.80317        -0.029071     -0.005768     -0.006491
      1.92593     -1.15441      7.52127        -0.014980     -0.023843     -0.074933
      1.96961     -0.42179      4.86261        -0.001657      0.143186      0.026116
     -2.08760      1.06195     12.21871         0.022244      0.021812     -0.019413
     -5.85245     -1.32656      7.24063         0.002316      0.006369      0.001917
     -1.75410      5.94657      7.18438        -0.014206     -0.058183      0.106454
     -0.58589     -5.66887      8.24348        -0.005335      0.044620     -0.166845
      3.70031      0.90014      6.63199         0.014411      0.014598      0.094805
      4.54507      3.39309      6.99085         0.012563      0.008270      0.001083
     -4.60391     -1.84074      8.14940        -0.004478      0.011054      0.024658
     -1.87169     -0.24939      8.20104         0.001773      0.013551     -0.002398
     -1.86755     -0.30625     11.36341        -0.001701      0.005615     -0.000009
     -0.66764      5.03424      6.39038        -0.035935      0.026426      0.050968
     -0.60274      1.96072      6.47273         0.006622      0.007176      0.025166
     -0.56164      1.96577      3.34066         0.035255     -0.003486     -0.015323
      0.73297     -1.93322      8.22267         0.005269      0.010693     -0.033153
      0.75712     -1.94221     11.43914         0.005947      0.010200     -0.005724
      0.87988     -4.99850      8.30321         0.006199      0.020471     -0.043612
      2.09129      0.24133      3.41394         0.003024      0.082895     -0.015321
      4.92799      1.87716      6.46710         0.014247      0.007889      0.024739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43412269 eV

  ML energy  without entropy=     -320.43412269  ML energy(sigma->0) =     -320.43412269

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.59632665 E(eV): -.32043412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      411  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84989   -11.95299   -13.83827     2.34414    -1.43554    -0.23899
  in kB     -27.57968   -23.80233   -27.55655     4.66795    -2.85863    -0.47591
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.31 kB
  Total+kin.   -27.580     -23.802     -27.556       4.668      -2.859      -0.476
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12688      0.23244      6.49037         0.019520      0.084696      0.049707
      0.32002     -3.97683      4.79580        -0.137209     -0.035405      0.017312
      1.04173     -2.77208      4.79089         0.002666     -0.152743     -0.023467
      0.31220     -2.00543      5.12076         0.050220      0.015743     -0.030343
      1.40052     -2.55496      3.76685         0.029144     -0.076748     -0.005437
      1.86158     -2.79712      5.52735        -0.016783     -0.085334      0.014144
     -5.02523     -1.76000      9.71891        -0.003099      0.029837      0.018805
     -4.20500     -3.37697      7.78783        -0.005803      0.008948      0.003772
     -3.33982     -0.86106      7.87431        -0.006465      0.011946      0.007686
     -1.75500      0.13338      9.79165         0.012109     -0.007399     -0.000352
     -1.74241      1.34714      2.42640         0.012578      0.006828     -0.000686
     -1.72249      1.12827      7.35067        -0.013537      0.021522      0.015533
     -1.04179      1.89453      4.89477         0.033317     -0.026198     -0.000344
     -0.79438      3.52054      6.96768        -0.040020      0.003208     -0.006620
     -0.74125     -1.34167      7.78227        -0.010669     -0.006343     -0.008782
     -0.52536     -1.04364     11.90066         0.001982      0.003896     -0.000066
     -4.35425      2.01009      9.65754         0.017483     -0.194129      0.020332
      0.72931     -3.49275      7.67980         0.026599      0.009961     -0.033314
      0.84642      5.56914      6.65758        -0.003219     -0.002229      0.002699
      0.77457      1.10802      3.05258         0.013665      0.023163     -0.094867
      0.87892     -1.86778      9.83163        -0.003031     -0.000135     -0.011572
      0.87816      1.43261      6.71262        -0.000819      0.026604      0.094781
      1.47841     -4.91844      9.80316        -0.029594     -0.006076     -0.006516
      1.92590     -1.15446      7.52111        -0.014949     -0.023581     -0.074286
      1.96961     -0.42149      4.86266        -0.002085      0.140811      0.025419
     -2.08755      1.06200     12.21867         0.022286      0.021559     -0.019205
     -5.85245     -1.32655      7.24063         0.002286      0.006346      0.001944
     -1.75413      5.94645      7.18460        -0.014043     -0.058146      0.105658
     -0.58590     -5.66878      8.24314        -0.005315      0.044362     -0.165822
      3.70034      0.90017      6.63219         0.014296      0.014635      0.094361
      4.54509      3.39311      6.99086         0.012565      0.008348      0.001029
     -4.60391     -1.84073      8.14943        -0.004549      0.011335      0.024807
     -1.87169     -0.24937      8.20104         0.001718      0.013300     -0.002453
     -1.86756     -0.30625     11.36341        -0.001566      0.005414      0.000027
     -0.66769      5.03427      6.39045        -0.035524      0.026086      0.050645
     -0.60273      1.96073      6.47276         0.006389      0.007227      0.025294
     -0.56160      1.96576      3.34064         0.034971     -0.003135     -0.015281
      0.73298     -1.93321      8.22263         0.004990      0.010622     -0.033256
      0.75713     -1.94219     11.43913         0.006006      0.010366     -0.005999
      0.87989     -4.99848      8.30316         0.006362      0.020609     -0.043859
      2.09130      0.24143      3.41392         0.002888      0.082155     -0.016079
      4.92800      1.87717      6.46713         0.014237      0.008076      0.024651
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43480704 eV

  ML energy  without entropy=     -320.43480704  ML energy(sigma->0) =     -320.43480704

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.59817174 E(eV): -.32043481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      412  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84716   -11.95376   -13.84193     2.34412    -1.43505    -0.23830
  in kB     -27.57425   -23.80386   -27.56383     4.66791    -2.85766    -0.47454
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.31 kB
  Total+kin.   -27.574     -23.804     -27.564       4.668      -2.858      -0.475
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12691      0.23255      6.49043         0.019179      0.084474      0.050828
      0.31963     -3.97692      4.79585        -0.135095     -0.037500      0.016536
      1.04173     -2.77252      4.79083         0.003300     -0.150680     -0.023326
      0.31277     -2.00525      5.12042         0.049913      0.015808     -0.030287
      1.40084     -2.55583      3.76678         0.029593     -0.075562     -0.005137
      1.86139     -2.79810      5.52752        -0.016270     -0.083782      0.013798
     -5.02524     -1.75994      9.71895        -0.003212      0.029938      0.018796
     -4.20501     -3.37695      7.78783        -0.005818      0.009086      0.004044
     -3.33983     -0.86104      7.87433        -0.006435      0.011926      0.007699
     -1.75498      0.13336      9.79165         0.011968     -0.007439     -0.000359
     -1.74238      1.34716      2.42640         0.012612      0.006795     -0.000804
     -1.72252      1.12831      7.35070        -0.013472      0.021281      0.015413
     -1.04172      1.89447      4.89477         0.033849     -0.026348     -0.000264
     -0.79447      3.52055      6.96767        -0.039878      0.003178     -0.006685
     -0.74127     -1.34169      7.78225        -0.010582     -0.006179     -0.008676
     -0.52535     -1.04363     11.90066         0.001977      0.003818     -0.000092
     -4.35421      2.00968      9.65758         0.015129     -0.193787      0.020568
      0.72937     -3.49273      7.67973         0.026532      0.010013     -0.032820
      0.84641      5.56914      6.65759        -0.003313     -0.001957      0.002836
      0.77459      1.10807      3.05238         0.013534      0.023156     -0.094415
      0.87892     -1.86778      9.83160        -0.002898     -0.000054     -0.011666
      0.87816      1.43267      6.71282        -0.000842      0.026706      0.094471
      1.47835     -4.91846      9.80314        -0.030109     -0.006382     -0.006540
      1.92587     -1.15451      7.52095        -0.014922     -0.023309     -0.073637
      1.96960     -0.42118      4.86272        -0.002504      0.138485      0.024745
     -2.08750      1.06204     12.21863         0.022328      0.021307     -0.018997
     -5.85244     -1.32654      7.24064         0.002255      0.006326      0.001971
     -1.75416      5.94633      7.18483        -0.013885     -0.058099      0.104852
     -0.58591     -5.66869      8.24278        -0.005294      0.044101     -0.164797
      3.70037      0.90020      6.63239         0.014179      0.014671      0.093918
      4.54512      3.39313      6.99086         0.012568      0.008427      0.000973
     -4.60392     -1.84071      8.14946        -0.004624      0.011617      0.024954
     -1.87169     -0.24935      8.20104         0.001662      0.013050     -0.002504
     -1.86756     -0.30624     11.36341        -0.001431      0.005213      0.000062
     -0.66773      5.03431      6.39051        -0.035109      0.025745      0.050315
     -0.60272      1.96073      6.47279         0.006163      0.007272      0.025418
     -0.56156      1.96576      3.34063         0.034692     -0.002790     -0.015240
      0.73299     -1.93320      8.22259         0.004715      0.010554     -0.033348
      0.75714     -1.94218     11.43913         0.006068      0.010530     -0.006275
      0.87989     -4.99845      8.30311         0.006511      0.020728     -0.044098
      2.09130      0.24153      3.41390         0.002754      0.081406     -0.016787
      4.92802      1.87718      6.46716         0.014216      0.008259      0.024559
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43548974 eV

  ML energy  without entropy=     -320.43548974  ML energy(sigma->0) =     -320.43548974

      MLFF:  cpu time      0.0101: real time      0.0189
     LOOP+:  cpu time      0.0101: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.60002456 E(eV): -.32043549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      413  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84457   -11.95487   -13.84567     2.34374    -1.43461    -0.23760
  in kB     -27.56908   -23.80607   -27.57128     4.66716    -2.85677    -0.47314
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.569     -23.806     -27.571       4.667      -2.857      -0.473
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12693      0.23265      6.49050         0.018837      0.084237      0.051878
      0.31924     -3.97702      4.79589        -0.132977     -0.039474      0.015771
      1.04174     -2.77295      4.79076         0.003880     -0.148771     -0.023199
      0.31334     -2.00507      5.12007         0.049591      0.015830     -0.030231
      1.40118     -2.55671      3.76672         0.030005     -0.074409     -0.004845
      1.86120     -2.79907      5.52768        -0.015787     -0.082259      0.013461
     -5.02525     -1.75988      9.71899        -0.003324      0.030037      0.018784
     -4.20502     -3.37693      7.78784        -0.005834      0.009225      0.004317
     -3.33985     -0.86101      7.87435        -0.006406      0.011904      0.007711
     -1.75495      0.13335      9.79165         0.011825     -0.007477     -0.000366
     -1.74236      1.34717      2.42640         0.012644      0.006767     -0.000922
     -1.72255      1.12836      7.35074        -0.013410      0.021040      0.015294
     -1.04165      1.89442      4.89476         0.034367     -0.026488     -0.000191
     -0.79455      3.52055      6.96765        -0.039732      0.003146     -0.006746
     -0.74129     -1.34170      7.78223        -0.010494     -0.006017     -0.008573
     -0.52535     -1.04362     11.90066         0.001974      0.003738     -0.000118
     -4.35417      2.00926      9.65763         0.012899     -0.193302      0.020800
      0.72942     -3.49271      7.67966         0.026463      0.010062     -0.032332
      0.84641      5.56913      6.65759        -0.003406     -0.001686      0.002973
      0.77462      1.10812      3.05217         0.013406      0.023147     -0.093965
      0.87891     -1.86778      9.83158        -0.002767      0.000027     -0.011757
      0.87816      1.43272      6.71302        -0.000862      0.026807      0.094163
      1.47828     -4.91847      9.80313        -0.030617     -0.006686     -0.006562
      1.92584     -1.15456      7.52080        -0.014883     -0.023045     -0.072972
      1.96960     -0.42088      4.86277        -0.002915      0.136206      0.024094
     -2.08746      1.06209     12.21859         0.022371      0.021056     -0.018791
     -5.85244     -1.32652      7.24064         0.002225      0.006308      0.001998
     -1.75419      5.94620      7.18506        -0.013733     -0.058040      0.104036
     -0.58592     -5.66859      8.24243        -0.005274      0.043835     -0.163769
      3.70040      0.90023      6.63259         0.014058      0.014706      0.093476
      4.54515      3.39315      6.99086         0.012572      0.008506      0.000917
     -4.60392     -1.84070      8.14949        -0.004702      0.011899      0.025097
     -1.87169     -0.24934      8.20103         0.001604      0.012801     -0.002552
     -1.86756     -0.30623     11.36341        -0.001297      0.005014      0.000096
     -0.66777      5.03434      6.39057        -0.034693      0.025402      0.049977
     -0.60271      1.96074      6.47282         0.005945      0.007310      0.025537
     -0.56151      1.96576      3.34061         0.034420     -0.002450     -0.015198
      0.73299     -1.93318      8.22255         0.004442      0.010490     -0.033427
      0.75715     -1.94217     11.43912         0.006134      0.010691     -0.006553
      0.87990     -4.99843      8.30306         0.006646      0.020830     -0.044326
      2.09130      0.24163      3.41388         0.002620      0.080647     -0.017447
      4.92804      1.87719      6.46719         0.014186      0.008437      0.024465
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43617081 eV

  ML energy  without entropy=     -320.43617081  ML energy(sigma->0) =     -320.43617081

      MLFF:  cpu time      0.0099: real time      0.0209
     LOOP+:  cpu time      0.0099: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.60188503 E(eV): -.32043617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      414  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84212   -11.95631   -13.84951     2.34306    -1.43418    -0.23692
  in kB     -27.56420   -23.80895   -27.57892     4.66579    -2.85593    -0.47178
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.564     -23.809     -27.579       4.666      -2.856      -0.472
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12695      0.23276      6.49056         0.018493      0.083986      0.052859
      0.31885     -3.97713      4.79594        -0.130854     -0.041334      0.015016
      1.04175     -2.77339      4.79069         0.004416     -0.147004     -0.023085
      0.31392     -2.00489      5.11972         0.049255      0.015811     -0.030177
      1.40152     -2.55758      3.76666         0.030381     -0.073289     -0.004559
      1.86101     -2.80004      5.52784        -0.015332     -0.080768      0.013134
     -5.02525     -1.75981      9.71903        -0.003434      0.030134      0.018768
     -4.20504     -3.37691      7.78785        -0.005851      0.009366      0.004592
     -3.33986     -0.86098      7.87436        -0.006380      0.011882      0.007722
     -1.75493      0.13333      9.79164         0.011682     -0.007513     -0.000372
     -1.74233      1.34719      2.42640         0.012674      0.006742     -0.001040
     -1.72258      1.12840      7.35077        -0.013350      0.020800      0.015174
     -1.04158      1.89436      4.89476         0.034878     -0.026627     -0.000119
     -0.79464      3.52056      6.96764        -0.039582      0.003112     -0.006805
     -0.74132     -1.34172      7.78221        -0.010407     -0.005857     -0.008474
     -0.52534     -1.04362     11.90066         0.001972      0.003657     -0.000144
     -4.35414      2.00884      9.65767         0.010787     -0.192681      0.021029
      0.72948     -3.49269      7.67959         0.026392      0.010109     -0.031849
      0.84640      5.56913      6.65760        -0.003497     -0.001418      0.003111
      0.77465      1.10817      3.05197         0.013282      0.023135     -0.093515
      0.87890     -1.86778      9.83155        -0.002636      0.000109     -0.011845
      0.87815      1.43278      6.71323        -0.000882      0.026906      0.093857
      1.47822     -4.91848      9.80312        -0.031117     -0.006987     -0.006584
      1.92580     -1.15461      7.52064        -0.014838     -0.022780     -0.072299
      1.96959     -0.42058      4.86282        -0.003319      0.133973      0.023467
     -2.08741      1.06213     12.21855         0.022415      0.020806     -0.018585
     -5.85243     -1.32651      7.24065         0.002194      0.006292      0.002023
     -1.75422      5.94608      7.18528        -0.013586     -0.057968      0.103211
     -0.58594     -5.66850      8.24207        -0.005255      0.043565     -0.162740
      3.70043      0.90026      6.63280         0.013935      0.014740      0.093035
      4.54517      3.39317      6.99086         0.012577      0.008586      0.000859
     -4.60393     -1.84069      8.14952        -0.004785      0.012181      0.025238
     -1.87168     -0.24932      8.20103         0.001543      0.012553     -0.002595
     -1.86756     -0.30623     11.36341        -0.001163      0.004817      0.000130
     -0.66782      5.03437      6.39063        -0.034275      0.025059      0.049632
     -0.60271      1.96075      6.47285         0.005733      0.007341      0.025652
     -0.56147      1.96575      3.34059         0.034154     -0.002116     -0.015157
      0.73300     -1.93317      8.22251         0.004174      0.010430     -0.033496
      0.75715     -1.94216     11.43911         0.006203      0.010850     -0.006831
      0.87991     -4.99840      8.30300         0.006768      0.020914     -0.044545
      2.09131      0.24173      3.41386         0.002488      0.079879     -0.018061
      4.92805      1.87720      6.46722         0.014146      0.008610      0.024368
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43685024 eV

  ML energy  without entropy=     -320.43685024  ML energy(sigma->0) =     -320.43685024

      MLFF:  cpu time      0.0099: real time      0.0153
     LOOP+:  cpu time      0.0099: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.60375306 E(eV): -.32043685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      415  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83980   -11.95807   -13.85343     2.34208    -1.43378    -0.23625
  in kB     -27.55959   -23.81245   -27.58673     4.66385    -2.85513    -0.47045
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.560     -23.812     -27.587       4.664      -2.855      -0.470
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12698      0.23287      6.49063         0.018147      0.083720      0.053772
      0.31846     -3.97725      4.79599        -0.128730     -0.043086      0.014273
      1.04176     -2.77383      4.79062         0.004913     -0.145363     -0.022984
      0.31451     -2.00470      5.11936         0.048904      0.015752     -0.030124
      1.40187     -2.55846      3.76660         0.030723     -0.072201     -0.004283
      1.86082     -2.80101      5.52799        -0.014903     -0.079308      0.012819
     -5.02526     -1.75975      9.71907        -0.003543      0.030229      0.018748
     -4.20505     -3.37689      7.78786        -0.005867      0.009507      0.004867
     -3.33987     -0.86096      7.87438        -0.006355      0.011858      0.007732
     -1.75490      0.13331      9.79164         0.011538     -0.007548     -0.000377
     -1.74230      1.34720      2.42640         0.012702      0.006722     -0.001158
     -1.72261      1.12845      7.35080        -0.013293      0.020560      0.015055
     -1.04150      1.89430      4.89476         0.035384     -0.026764     -0.000048
     -0.79473      3.52057      6.96762        -0.039428      0.003077     -0.006862
     -0.74134     -1.34173      7.78219        -0.010321     -0.005699     -0.008377
     -0.52534     -1.04361     11.90066         0.001972      0.003574     -0.000171
     -4.35411      2.00842      9.65772         0.008785     -0.191937      0.021253
      0.72954     -3.49266      7.67952         0.026319      0.010153     -0.031371
      0.84639      5.56912      6.65761        -0.003586     -0.001152      0.003250
      0.77468      1.10822      3.05176         0.013163      0.023121     -0.093066
      0.87890     -1.86778      9.83153        -0.002506      0.000193     -0.011929
      0.87815      1.43284      6.71343        -0.000899      0.027003      0.093552
      1.47815     -4.91850      9.80310        -0.031608     -0.007285     -0.006605
      1.92577     -1.15466      7.52047        -0.014789     -0.022514     -0.071619
      1.96959     -0.42028      4.86288        -0.003714      0.131787      0.022864
     -2.08736      1.06218     12.21850         0.022459      0.020557     -0.018379
     -5.85243     -1.32649      7.24065         0.002163      0.006279      0.002048
     -1.75425      5.94595      7.18551        -0.013445     -0.057885      0.102379
     -0.58595     -5.66840      8.24171        -0.005237      0.043290     -0.161709
      3.70046      0.90030      6.63300         0.013809      0.014773      0.092595
      4.54520      3.39318      6.99087         0.012583      0.008667      0.000799
     -4.60394     -1.84067      8.14956        -0.004872      0.012464      0.025375
     -1.87168     -0.24931      8.20103         0.001481      0.012307     -0.002635
     -1.86756     -0.30622     11.36341        -0.001030      0.004621      0.000163
     -0.66786      5.03440      6.39069        -0.033855      0.024716      0.049280
     -0.60270      1.96076      6.47288         0.005529      0.007365      0.025763
     -0.56143      1.96575      3.34057         0.033894     -0.001788     -0.015115
      0.73300     -1.93316      8.22247         0.003909      0.010372     -0.033552
      0.75716     -1.94214     11.43910         0.006275      0.011006     -0.007109
      0.87992     -4.99838      8.30295         0.006877      0.020980     -0.044755
      2.09131      0.24183      3.41384         0.002357      0.079102     -0.018629
      4.92807      1.87721      6.46725         0.014097      0.008778      0.024269
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43752803 eV

  ML energy  without entropy=     -320.43752803  ML energy(sigma->0) =     -320.43752803

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.60562861 E(eV): -.32043753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      416  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83760   -11.96012   -13.85744     2.34082    -1.43340    -0.23559
  in kB     -27.55522   -23.81652   -27.59472     4.66135    -2.85438    -0.46914
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.555     -23.816     -27.595       4.661      -2.854      -0.469
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12700      0.23299      6.49070         0.017799      0.083440      0.054617
      0.31807     -3.97737      4.79603        -0.126605     -0.044736      0.013541
      1.04178     -2.77426      4.79055         0.005376     -0.143838     -0.022895
      0.31509     -2.00451      5.11900         0.048539      0.015655     -0.030071
      1.40224     -2.55934      3.76655         0.031031     -0.071144     -0.004017
      1.86064     -2.80197      5.52815        -0.014499     -0.077878      0.012515
     -5.02527     -1.75968      9.71911        -0.003651      0.030322      0.018726
     -4.20506     -3.37687      7.78787        -0.005883      0.009649      0.005144
     -3.33989     -0.86093      7.87440        -0.006332      0.011834      0.007742
     -1.75487      0.13330      9.79164         0.011394     -0.007582     -0.000381
     -1.74227      1.34722      2.42640         0.012729      0.006705     -0.001275
     -1.72264      1.12850      7.35084        -0.013238      0.020321      0.014936
     -1.04142      1.89424      4.89476         0.035883     -0.026901      0.000023
     -0.79482      3.52057      6.96761        -0.039268      0.003040     -0.006915
     -0.74136     -1.34174      7.78217        -0.010235     -0.005543     -0.008284
     -0.52534     -1.04360     11.90065         0.001973      0.003490     -0.000198
     -4.35409      2.00798      9.65777         0.006888     -0.191077      0.021473
      0.72960     -3.49264      7.67945         0.026244      0.010194     -0.030899
      0.84638      5.56912      6.65761        -0.003674     -0.000889      0.003389
      0.77471      1.10827      3.05155         0.013047      0.023104     -0.092616
      0.87889     -1.86778      9.83150        -0.002376      0.000277     -0.012010
      0.87815      1.43290      6.71364        -0.000915      0.027098      0.093250
      1.47808     -4.91851      9.80309        -0.032090     -0.007581     -0.006625
      1.92574     -1.15471      7.52031        -0.014736     -0.022246     -0.070933
      1.96958     -0.41998      4.86293        -0.004103      0.129645      0.022284
     -2.08731      1.06223     12.21846         0.022503      0.020309     -0.018175
     -5.85242     -1.32648      7.24066         0.002131      0.006268      0.002071
     -1.75428      5.94582      7.18574        -0.013310     -0.057790      0.101540
     -0.58596     -5.66830      8.24134        -0.005221      0.043010     -0.160676
      3.70049      0.90033      6.63321         0.013679      0.014805      0.092155
      4.54523      3.39320      6.99087         0.012590      0.008748      0.000739
     -4.60394     -1.84066      8.14959        -0.004962      0.012746      0.025509
     -1.87168     -0.24929      8.20102         0.001416      0.012062     -0.002671
     -1.86757     -0.30622     11.36341        -0.000897      0.004427      0.000195
     -0.66790      5.03443      6.39076        -0.033435      0.024374      0.048923
     -0.60269      1.96077      6.47291         0.005332      0.007382      0.025871
     -0.56138      1.96575      3.34055         0.033640     -0.001465     -0.015074
      0.73301     -1.93314      8.22242         0.003648      0.010319     -0.033598
      0.75717     -1.94213     11.43909         0.006351      0.011159     -0.007387
      0.87993     -4.99835      8.30289         0.006973      0.021029     -0.044955
      2.09131      0.24193      3.41382         0.002227      0.078317     -0.019154
      4.92809      1.87722      6.46728         0.014039      0.008941      0.024168
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43820415 eV

  ML energy  without entropy=     -320.43820415  ML energy(sigma->0) =     -320.43820415

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.60751159 E(eV): -.32043820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      417  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83552   -11.96243   -13.86153     2.33931    -1.43304    -0.23495
  in kB     -27.55107   -23.82113   -27.60287     4.65834    -2.85366    -0.46786
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.32 kB
  Total+kin.   -27.551     -23.821     -27.603       4.658      -2.854      -0.468
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12703      0.23310      6.49077         0.017450      0.083146      0.055398
      0.31768     -3.97750      4.79608        -0.124481     -0.046290      0.012820
      1.04179     -2.77471      4.79048         0.005813     -0.142415     -0.022818
      0.31569     -2.00432      5.11864         0.048159      0.015523     -0.030018
      1.40261     -2.56021      3.76650         0.031307     -0.070119     -0.003761
      1.86046     -2.80293      5.52831        -0.014119     -0.076479      0.012224
     -5.02528     -1.75961      9.71916        -0.003758      0.030413      0.018700
     -4.20508     -3.37685      7.78788        -0.005900      0.009792      0.005422
     -3.33990     -0.86090      7.87442        -0.006310      0.011809      0.007750
     -1.75485      0.13328      9.79164         0.011248     -0.007614     -0.000385
     -1.74224      1.34723      2.42639         0.012753      0.006693     -0.001393
     -1.72267      1.12854      7.35087        -0.013185      0.020082      0.014816
     -1.04134      1.89418      4.89476         0.036376     -0.027036      0.000093
     -0.79491      3.52058      6.96759        -0.039105      0.003002     -0.006967
     -0.74139     -1.34175      7.78216        -0.010150     -0.005389     -0.008193
     -0.52533     -1.04359     11.90065         0.001975      0.003404     -0.000227
     -4.35407      2.00755      9.65782         0.005089     -0.190110      0.021687
      0.72966     -3.49262      7.67937         0.026167      0.010232     -0.030432
      0.84638      5.56912      6.65762        -0.003760     -0.000628      0.003528
      0.77474      1.10832      3.05134         0.012937      0.023084     -0.092167
      0.87889     -1.86778      9.83147        -0.002248      0.000362     -0.012087
      0.87815      1.43296      6.71386        -0.000928      0.027191      0.092949
      1.47801     -4.91853      9.80307        -0.032564     -0.007875     -0.006643
      1.92571     -1.15476      7.52015        -0.014678     -0.021976     -0.070240
      1.96957     -0.41968      4.86298        -0.004484      0.127548      0.021726
     -2.08726      1.06227     12.21842         0.022547      0.020064     -0.017971
     -5.85242     -1.32647      7.24066         0.002099      0.006260      0.002094
     -1.75431      5.94569      7.18598        -0.013181     -0.057682      0.100695
     -0.58597     -5.66820      8.24098        -0.005206      0.042725     -0.159642
      3.70052      0.90036      6.63342         0.013545      0.014835      0.091717
      4.54526      3.39322      6.99087         0.012598      0.008829      0.000677
     -4.60395     -1.84064      8.14962        -0.005056      0.013029      0.025639
     -1.87168     -0.24927      8.20102         0.001350      0.011819     -0.002703
     -1.86757     -0.30621     11.36341        -0.000764      0.004235      0.000226
     -0.66795      5.03446      6.39082        -0.033015      0.024032      0.048560
     -0.60268      1.96078      6.47295         0.005143      0.007392      0.025974
     -0.56134      1.96574      3.34053         0.033393     -0.001149     -0.015034
      0.73301     -1.93313      8.22238         0.003391      0.010268     -0.033632
      0.75718     -1.94211     11.43908         0.006430      0.011310     -0.007665
      0.87994     -4.99832      8.30283         0.007055      0.021061     -0.045145
      2.09132      0.24203      3.41379         0.002097      0.077525     -0.019637
      4.92811      1.87724      6.46731         0.013971      0.009099      0.024065
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43887858 eV

  ML energy  without entropy=     -320.43887858  ML energy(sigma->0) =     -320.43887858

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.60940196 E(eV): -.32043888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      418  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83353   -11.96498   -13.86570     2.33755    -1.43270    -0.23432
  in kB     -27.54711   -23.82622   -27.61117     4.65483    -2.85298    -0.46661
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.33 kB
  Total+kin.   -27.547     -23.826     -27.611       4.655      -2.853      -0.467
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12705      0.23321      6.49085         0.017099      0.082838      0.056114
      0.31729     -3.97764      4.79612        -0.122359     -0.047752      0.012111
      1.04181     -2.77515      4.79041         0.006226     -0.141084     -0.022754
      0.31629     -2.00413      5.11827         0.047764      0.015357     -0.029965
      1.40300     -2.56109      3.76645         0.031552     -0.069124     -0.003517
      1.86028     -2.80389      5.52846        -0.013760     -0.075110      0.011945
     -5.02528     -1.75954      9.71920        -0.003863      0.030501      0.018671
     -4.20509     -3.37683      7.78789        -0.005916      0.009934      0.005701
     -3.33992     -0.86088      7.87443        -0.006290      0.011783      0.007757
     -1.75482      0.13326      9.79164         0.011102     -0.007644     -0.000388
     -1.74221      1.34725      2.42639         0.012775      0.006686     -0.001510
     -1.72270      1.12859      7.35091        -0.013135      0.019845      0.014696
     -1.04126      1.89412      4.89476         0.036861     -0.027170      0.000162
     -0.79500      3.52059      6.96758        -0.038937      0.002962     -0.007017
     -0.74141     -1.34177      7.78214        -0.010065     -0.005236     -0.008106
     -0.52533     -1.04358     11.90065         0.001978      0.003318     -0.000256
     -4.35406      2.00711      9.65787         0.003381     -0.189046      0.021896
      0.72972     -3.49260      7.67930         0.026088      0.010267     -0.029971
      0.84637      5.56912      6.65763        -0.003844     -0.000370      0.003668
      0.77477      1.10838      3.05112         0.012831      0.023060     -0.091717
      0.87888     -1.86778      9.83145        -0.002121      0.000447     -0.012160
      0.87815      1.43303      6.71407        -0.000939      0.027281      0.092650
      1.47793     -4.91855      9.80306        -0.033029     -0.008165     -0.006661
      1.92567     -1.15481      7.51999        -0.014616     -0.021705     -0.069542
      1.96956     -0.41938      4.86303        -0.004859      0.125494      0.021192
     -2.08720      1.06232     12.21838         0.022591      0.019820     -0.017767
     -5.85241     -1.32645      7.24067         0.002067      0.006255      0.002115
     -1.75434      5.94555      7.18621        -0.013056     -0.057562      0.099845
     -0.58598     -5.66810      8.24060        -0.005193      0.042434     -0.158605
      3.70055      0.90040      6.63364         0.013409      0.014864      0.091279
      4.54529      3.39324      6.99087         0.012607      0.008911      0.000614
     -4.60396     -1.84062      8.14965        -0.005154      0.013311      0.025765
     -1.87168     -0.24926      8.20102         0.001281      0.011579     -0.002731
     -1.86757     -0.30620     11.36341        -0.000633      0.004045      0.000257
     -0.66799      5.03450      6.39089        -0.032595      0.023691      0.048191
     -0.60268      1.96079      6.47298         0.004961      0.007395      0.026073
     -0.56129      1.96574      3.34051         0.033153     -0.000840     -0.014994
      0.73302     -1.93312      8.22234         0.003138      0.010220     -0.033655
      0.75719     -1.94210     11.43907         0.006512      0.011458     -0.007943
      0.87994     -4.99829      8.30277         0.007124      0.021077     -0.045326
      2.09132      0.24214      3.41377         0.001968      0.076725     -0.020081
      4.92813      1.87725      6.46735         0.013895      0.009252      0.023960
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.43955129 eV

  ML energy  without entropy=     -320.43955129  ML energy(sigma->0) =     -320.43955129

      MLFF:  cpu time      0.0100: real time      0.0200
     LOOP+:  cpu time      0.0100: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.61129966 E(eV): -.32043955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      419  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83164   -11.96776   -13.86994     2.33556    -1.43238    -0.23371
  in kB     -27.54334   -23.83175   -27.61962     4.65087    -2.85234    -0.46539
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.33 kB
  Total+kin.   -27.543     -23.832     -27.620       4.651      -2.852      -0.465
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12708      0.23333      6.49093         0.016748      0.082517      0.056768
      0.31690     -3.97779      4.79616        -0.120241     -0.049128      0.011415
      1.04183     -2.77559      4.79034         0.006621     -0.139836     -0.022702
      0.31689     -2.00394      5.11789         0.047356      0.015160     -0.029912
      1.40339     -2.56197      3.76640         0.031767     -0.068158     -0.003285
      1.86011     -2.80485      5.52861        -0.013422     -0.073772      0.011679
     -5.02529     -1.75947      9.71924        -0.003967      0.030588      0.018639
     -4.20510     -3.37680      7.78791        -0.005933      0.010077      0.005980
     -3.33993     -0.86085      7.87445        -0.006271      0.011757      0.007764
     -1.75479      0.13325      9.79164         0.010956     -0.007673     -0.000390
     -1.74218      1.34727      2.42639         0.012796      0.006682     -0.001626
     -1.72273      1.12864      7.35094        -0.013087      0.019608      0.014576
     -1.04117      1.89405      4.89476         0.037339     -0.027302      0.000231
     -0.79509      3.52060      6.96756        -0.038765      0.002921     -0.007064
     -0.74143     -1.34178      7.78212        -0.009982     -0.005086     -0.008021
     -0.52532     -1.04358     11.90065         0.001983      0.003230     -0.000285
     -4.35404      2.00666      9.65792         0.001759     -0.187891      0.022100
      0.72978     -3.49257      7.67923         0.026007      0.010300     -0.029515
      0.84636      5.56912      6.65764        -0.003926     -0.000116      0.003809
      0.77480      1.10843      3.05091         0.012730      0.023033     -0.091267
      0.87888     -1.86778      9.83142        -0.001994      0.000534     -0.012230
      0.87814      1.43309      6.71429        -0.000948      0.027369      0.092353
      1.47786     -4.91857      9.80304        -0.033484     -0.008453     -0.006678
      1.92564     -1.15486      7.51982        -0.014549     -0.021432     -0.068839
      1.96955     -0.41908      4.86308        -0.005228      0.123482      0.020680
     -2.08715      1.06237     12.21834         0.022636      0.019577     -0.017564
     -5.85241     -1.32644      7.24067         0.002035      0.006253      0.002135
     -1.75437      5.94542      7.18645        -0.012937     -0.057431      0.098989
     -0.58600     -5.66800      8.24023        -0.005182      0.042137     -0.157566
      3.70059      0.90043      6.63385         0.013268      0.014891      0.090841
      4.54532      3.39326      6.99087         0.012617      0.008992      0.000550
     -4.60396     -1.84060      8.14969        -0.005255      0.013593      0.025888
     -1.87167     -0.24924      8.20101         0.001210      0.011341     -0.002755
     -1.86757     -0.30620     11.36341        -0.000502      0.003858      0.000287
     -0.66804      5.03453      6.39095        -0.032176      0.023352      0.047818
     -0.60267      1.96080      6.47302         0.004786      0.007390      0.026169
     -0.56125      1.96574      3.34049         0.032920     -0.000536     -0.014955
      0.73302     -1.93310      8.22229         0.002890      0.010176     -0.033667
      0.75719     -1.94208     11.43906         0.006597      0.011603     -0.008219
      0.87995     -4.99827      8.30271         0.007180      0.021075     -0.045497
      2.09132      0.24224      3.41374         0.001839      0.075918     -0.020486
      4.92815      1.87726      6.46738         0.013808      0.009400      0.023853
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44022227 eV

  ML energy  without entropy=     -320.44022227  ML energy(sigma->0) =     -320.44022227

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.61320464 E(eV): -.32044022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      420  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82983   -11.97075   -13.87425     2.33335    -1.43207    -0.23311
  in kB     -27.53974   -23.83769   -27.62820     4.64647    -2.85173    -0.46419
  external pressure =      -26.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.34 kB
  Total+kin.   -27.540     -23.837     -27.628       4.646      -2.852      -0.464
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12710      0.23345      6.49101         0.016395      0.082182      0.057362
      0.31652     -3.97794      4.79620        -0.118127     -0.050423      0.010731
      1.04185     -2.77604      4.79027         0.007001     -0.138661     -0.022661
      0.31750     -2.00374      5.11751         0.046933      0.014933     -0.029858
      1.40379     -2.56284      3.76636         0.031955     -0.067221     -0.003066
      1.85993     -2.80580      5.52876        -0.013103     -0.072463      0.011426
     -5.02530     -1.75939      9.71929        -0.004069      0.030672      0.018604
     -4.20512     -3.37678      7.78792        -0.005950      0.010220      0.006260
     -3.33995     -0.86082      7.87447        -0.006253      0.011730      0.007769
     -1.75477      0.13323      9.79164         0.010809     -0.007701     -0.000392
     -1.74215      1.34728      2.42638         0.012814      0.006683     -0.001742
     -1.72276      1.12868      7.35098        -0.013041      0.019373      0.014456
     -1.04108      1.89399      4.89476         0.037809     -0.027433      0.000299
     -0.79518      3.52060      6.96754        -0.038589      0.002879     -0.007109
     -0.74146     -1.34179      7.78210        -0.009899     -0.004938     -0.007939
     -0.52532     -1.04357     11.90065         0.001989      0.003142     -0.000316
     -4.35404      2.00621      9.65797         0.000218     -0.186653      0.022298
      0.72984     -3.49255      7.67916         0.025925      0.010328     -0.029065
      0.84635      5.56911      6.65765        -0.004007      0.000136      0.003949
      0.77483      1.10849      3.05069         0.012633      0.023003     -0.090817
      0.87887     -1.86778      9.83139        -0.001869      0.000621     -0.012296
      0.87814      1.43316      6.71451        -0.000954      0.027453      0.092057
      1.47778     -4.91859      9.80303        -0.033930     -0.008737     -0.006694
      1.92560     -1.15492      7.51966        -0.014478     -0.021157     -0.068132
      1.96954     -0.41879      4.86313        -0.005590      0.121512      0.020190
     -2.08710      1.06242     12.21829         0.022680      0.019337     -0.017362
     -5.85240     -1.32642      7.24068         0.002002      0.006253      0.002155
     -1.75440      5.94528      7.18669        -0.012823     -0.057287      0.098129
     -0.58601     -5.66790      8.23985        -0.005173      0.041834     -0.156525
      3.70062      0.90047      6.63407         0.013123      0.014916      0.090405
      4.54535      3.39329      6.99087         0.012628      0.009073      0.000485
     -4.60397     -1.84059      8.14972        -0.005360      0.013874      0.026006
     -1.87167     -0.24923      8.20101         0.001137      0.011105     -0.002776
     -1.86757     -0.30619     11.36341        -0.000371      0.003673      0.000317
     -0.66808      5.03456      6.39102        -0.031758      0.023015      0.047441
     -0.60266      1.96081      6.47305         0.004619      0.007379      0.026261
     -0.56121      1.96574      3.34047         0.032694     -0.000240     -0.014916
      0.73303     -1.93309      8.22224         0.002647      0.010135     -0.033669
      0.75720     -1.94207     11.43905         0.006685      0.011745     -0.008495
      0.87996     -4.99824      8.30265         0.007224      0.021058     -0.045659
      2.09132      0.24234      3.41371         0.001711      0.075104     -0.020854
      4.92816      1.87727      6.46741         0.013713      0.009543      0.023744
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44089148 eV

  ML energy  without entropy=     -320.44089148  ML energy(sigma->0) =     -320.44089148

      MLFF:  cpu time      0.0098: real time      0.0171
     LOOP+:  cpu time      0.0098: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.61511686 E(eV): -.32044089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      421  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82809   -11.97392   -13.87863     2.33094    -1.43179    -0.23252
  in kB     -27.53628   -23.84401   -27.63691     4.64167    -2.85116    -0.46302
  external pressure =      -26.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.34 kB
  Total+kin.   -27.536     -23.844     -27.637       4.642      -2.851      -0.463
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12712      0.23356      6.49109         0.016041      0.081836      0.057897
      0.31613     -3.97810      4.79623        -0.116018     -0.051641      0.010059
      1.04187     -2.77649      4.79020         0.007370     -0.137551     -0.022631
      0.31811     -2.00355      5.11712         0.046498      0.014679     -0.029804
      1.40420     -2.56372      3.76632         0.032115     -0.066311     -0.002859
      1.85976     -2.80675      5.52892        -0.012802     -0.071183      0.011186
     -5.02531     -1.75932      9.71933        -0.004171      0.030754      0.018567
     -4.20513     -3.37676      7.78793        -0.005966      0.010362      0.006541
     -3.33996     -0.86079      7.87449        -0.006237      0.011702      0.007773
     -1.75474      0.13321      9.79164         0.010662     -0.007727     -0.000393
     -1.74212      1.34730      2.42638         0.012830      0.006689     -0.001857
     -1.72280      1.12873      7.35101        -0.012997      0.019138      0.014336
     -1.04099      1.89392      4.89476         0.038272     -0.027563      0.000366
     -0.79528      3.52061      6.96753        -0.038408      0.002836     -0.007152
     -0.74148     -1.34180      7.78208        -0.009818     -0.004792     -0.007860
     -0.52531     -1.04356     11.90065         0.001995      0.003052     -0.000347
     -4.35403      2.00575      9.65802        -0.001248     -0.185339      0.022489
      0.72991     -3.49252      7.67909         0.025840      0.010354     -0.028621
      0.84634      5.56911      6.65766        -0.004086      0.000384      0.004090
      0.77486      1.10854      3.05047         0.012542      0.022969     -0.090365
      0.87887     -1.86778      9.83136        -0.001744      0.000709     -0.012359
      0.87814      1.43322      6.71474        -0.000957      0.027535      0.091763
      1.47770     -4.91861      9.80301        -0.034367     -0.009019     -0.006710
      1.92557     -1.15497      7.51949        -0.014404     -0.020880     -0.067420
      1.96952     -0.41849      4.86318        -0.005946      0.119583      0.019721
     -2.08704      1.06246     12.21825         0.022723      0.019099     -0.017161
     -5.85240     -1.32641      7.24068         0.001969      0.006257      0.002172
     -1.75444      5.94514      7.18693        -0.012714     -0.057131      0.097266
     -0.58602     -5.66780      8.23947        -0.005166      0.041525     -0.155483
      3.70065      0.90050      6.63429         0.012975      0.014940      0.089969
      4.54538      3.39331      6.99088         0.012640      0.009154      0.000419
     -4.60398     -1.84057      8.14976        -0.005468      0.014155      0.026121
     -1.87167     -0.24921      8.20100         0.001062      0.010872     -0.002793
     -1.86757     -0.30619     11.36341        -0.000242      0.003492      0.000346
     -0.66812      5.03459      6.39108        -0.031341      0.022680      0.047059
     -0.60266      1.96082      6.47309         0.004459      0.007360      0.026350
     -0.56116      1.96574      3.34045         0.032475      0.000050     -0.014879
      0.73303     -1.93307      8.22220         0.002410      0.010097     -0.033660
      0.75721     -1.94205     11.43904         0.006776      0.011884     -0.008769
      0.87997     -4.99821      8.30259         0.007254      0.021025     -0.045811
      2.09133      0.24245      3.41369         0.001582      0.074284     -0.021187
      4.92818      1.87728      6.46744         0.013609      0.009680      0.023633
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44155888 eV

  ML energy  without entropy=     -320.44155888  ML energy(sigma->0) =     -320.44155888

      MLFF:  cpu time      0.0105: real time      0.0130
     LOOP+:  cpu time      0.0105: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.61703627 E(eV): -.32044156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      422  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82642   -11.97727   -13.88306     2.32833    -1.43151    -0.23195
  in kB     -27.53295   -23.85067   -27.64574     4.63648    -2.85061    -0.46188
  external pressure =      -26.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.34 kB
  Total+kin.   -27.533     -23.850     -27.646       4.636      -2.851      -0.462
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12715      0.23368      6.49117         0.015686      0.081476      0.058374
      0.31574     -3.97826      4.79627        -0.113915     -0.052786      0.009399
      1.04189     -2.77695      4.79012         0.007731     -0.136499     -0.022613
      0.31872     -2.00335      5.11673         0.046050      0.014399     -0.029749
      1.40462     -2.56460      3.76628         0.032250     -0.065427     -0.002665
      1.85959     -2.80770      5.52906        -0.012518     -0.069932      0.010958
     -5.02532     -1.75925      9.71938        -0.004271      0.030833      0.018527
     -4.20515     -3.37673      7.78795        -0.005983      0.010504      0.006822
     -3.33998     -0.86076      7.87451        -0.006222      0.011673      0.007776
     -1.75471      0.13319      9.79164         0.010514     -0.007751     -0.000393
     -1.74209      1.34731      2.42637         0.012845      0.006698     -0.001971
     -1.72283      1.12878      7.35105        -0.012956      0.018905      0.014215
     -1.04090      1.89385      4.89477         0.038726     -0.027691      0.000432
     -0.79537      3.52062      6.96751        -0.038224      0.002792     -0.007194
     -0.74150     -1.34182      7.78206        -0.009737     -0.004647     -0.007784
     -0.52531     -1.04355     11.90065         0.002003      0.002962     -0.000380
     -4.35403      2.00530      9.65808        -0.002643     -0.183955      0.022674
      0.72997     -3.49250      7.67902         0.025754      0.010376     -0.028182
      0.84633      5.56911      6.65766        -0.004163      0.000628      0.004232
      0.77490      1.10860      3.05025         0.012455      0.022932     -0.089913
      0.87886     -1.86778      9.83133        -0.001621      0.000798     -0.012418
      0.87814      1.43329      6.71496        -0.000957      0.027613      0.091470
      1.47761     -4.91863      9.80299        -0.034794     -0.009297     -0.006724
      1.92553     -1.15502      7.51932        -0.014325     -0.020601     -0.066706
      1.96951     -0.41819      4.86323        -0.006296      0.117694      0.019273
     -2.08699      1.06251     12.21821         0.022767      0.018863     -0.016960
     -5.85239     -1.32639      7.24069         0.001936      0.006264      0.002189
     -1.75447      5.94500      7.18717        -0.012610     -0.056963      0.096400
     -0.58603     -5.66770      8.23909        -0.005162      0.041209     -0.154438
      3.70068      0.90054      6.63451         0.012822      0.014963      0.089533
      4.54541      3.39333      6.99088         0.012653      0.009234      0.000351
     -4.60398     -1.84055      8.14980        -0.005580      0.014435      0.026231
     -1.87167     -0.24920      8.20100         0.000985      0.010642     -0.002807
     -1.86757     -0.30618     11.36341        -0.000113      0.003313      0.000374
     -0.66817      5.03463      6.39115        -0.030926      0.022347      0.046674
     -0.60265      1.96083      6.47312         0.004307      0.007335      0.026435
     -0.56111      1.96574      3.34043         0.032263      0.000333     -0.014842
      0.73303     -1.93306      8.22215         0.002177      0.010061     -0.033642
      0.75722     -1.94204     11.43903         0.006869      0.012020     -0.009041
      0.87998     -4.99818      8.30252         0.007273      0.020976     -0.045953
      2.09133      0.24255      3.41366         0.001454      0.073458     -0.021487
      4.92820      1.87730      6.46748         0.013496      0.009813      0.023521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44222444 eV

  ML energy  without entropy=     -320.44222444  ML energy(sigma->0) =     -320.44222444

      MLFF:  cpu time      0.0104: real time      0.0128
     LOOP+:  cpu time      0.0104: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.61896284 E(eV): -.32044222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      423  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82472   -11.98053   -13.88732     2.32569    -1.43102    -0.23124
  in kB     -27.52956   -23.85716   -27.65421     4.63122    -2.84962    -0.46048
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.35 kB
  Total+kin.   -27.530     -23.857     -27.654       4.631      -2.850      -0.460
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12717      0.23380      6.49126         0.015331      0.081105      0.058796
      0.31536     -3.97844      4.79630        -0.111820     -0.053864      0.008752
      1.04192     -2.77740      4.79005         0.008087     -0.135497     -0.022605
      0.31934     -2.00316      5.11634         0.045590      0.014095     -0.029693
      1.40505     -2.56548      3.76624         0.032361     -0.064569     -0.002484
      1.85942     -2.80864      5.52921        -0.012250     -0.068709      0.010742
     -5.02533     -1.75917      9.71942        -0.004324      0.030986      0.018561
     -4.20516     -3.37670      7.78797        -0.006000      0.010645      0.007103
     -3.33999     -0.86073      7.87453        -0.006209      0.011644      0.007778
     -1.75469      0.13317      9.79164         0.010366     -0.007774     -0.000393
     -1.74206      1.34733      2.42637         0.012858      0.006713     -0.002085
     -1.72286      1.12883      7.35108        -0.012916      0.018674      0.014095
     -1.04080      1.89379      4.89477         0.039173     -0.027817      0.000496
     -0.79547      3.52062      6.96749        -0.038035      0.002748     -0.007234
     -0.74153     -1.34183      7.78204        -0.009658     -0.004505     -0.007711
     -0.52530     -1.04354     11.90065         0.002011      0.002871     -0.000413
     -4.35404      2.00484      9.65813        -0.003971     -0.182508      0.022852
      0.73004     -3.49247      7.67895         0.025665      0.010395     -0.027749
      0.84632      5.56912      6.65768        -0.004239      0.000869      0.004373
      0.77493      1.10866      3.05002         0.012374      0.022891     -0.089459
      0.87886     -1.86778      9.83130        -0.001499      0.000888     -0.012473
      0.87814      1.43336      6.71519        -0.000955      0.027687      0.091178
      1.47753     -4.91865      9.80298        -0.035211     -0.009573     -0.006737
      1.92550     -1.15507      7.51915        -0.014242     -0.020320     -0.065988
      1.96950     -0.41789      4.86328        -0.006640      0.115843      0.018845
     -2.08693      1.06256     12.21817         0.022809      0.018629     -0.016759
     -5.85239     -1.32638      7.24069         0.001903      0.006273      0.002204
     -1.75450      5.94486      7.18741        -0.012510     -0.056783      0.095531
     -0.58605     -5.66759      8.23870        -0.005160      0.040887     -0.153391
      3.70071      0.90058      6.63473         0.012665      0.014983      0.089098
      4.54544      3.39335      6.99088         0.012667      0.009314      0.000283
     -4.60399     -1.84053      8.14983        -0.005694      0.014714      0.026336
     -1.87167     -0.24918      8.20100         0.000906      0.010415     -0.002817
     -1.86757     -0.30618     11.36341         0.000015      0.003137      0.000403
     -0.66821      5.03466      6.39121        -0.030513      0.022018      0.046286
     -0.60264      1.96084      6.47316         0.004162      0.007302      0.026517
     -0.56107      1.96574      3.34041         0.032059      0.000609     -0.014807
      0.73304     -1.93305      8.22210         0.001950      0.010029     -0.033613
      0.75723     -1.94202     11.43902         0.006965      0.012153     -0.009311
      0.87999     -4.99815      8.30246         0.007279      0.020912     -0.046087
      2.09133      0.24266      3.41363         0.001325      0.072626     -0.021755
      4.92822      1.87731      6.46751         0.013329      0.009864      0.023332
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44288814 eV

  ML energy  without entropy=     -320.44288814  ML energy(sigma->0) =     -320.44288814

      MLFF:  cpu time      0.0109: real time      0.0127
     LOOP+:  cpu time      0.0109: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.62089654 E(eV): -.32044289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      424  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82316   -11.98418   -13.89187     2.32274    -1.43078    -0.23070
  in kB     -27.52646   -23.86443   -27.66327     4.62534    -2.84915    -0.45939
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.35 kB
  Total+kin.   -27.526     -23.864     -27.663       4.625      -2.849      -0.459
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12720      0.23393      6.49134         0.014974      0.080721      0.059165
      0.31498     -3.97861      4.79633        -0.109733     -0.054876      0.008118
      1.04194     -2.77786      4.78997         0.008439     -0.134539     -0.022607
      0.31996     -2.00296      5.11593         0.045118      0.013769     -0.029637
      1.40548     -2.56636      3.76620         0.032448     -0.063734     -0.002314
      1.85925     -2.80958      5.52936        -0.011996     -0.067513      0.010539
     -5.02534     -1.75909      9.71947        -0.004422      0.031060      0.018510
     -4.20518     -3.37668      7.78798        -0.006016      0.010785      0.007385
     -3.34001     -0.86070      7.87455        -0.006197      0.011614      0.007779
     -1.75466      0.13315      9.79164         0.010217     -0.007796     -0.000391
     -1.74203      1.34735      2.42637         0.012868      0.006731     -0.002198
     -1.72289      1.12887      7.35112        -0.012879      0.018443      0.013973
     -1.04071      1.89372      4.89477         0.039611     -0.027942      0.000560
     -0.79556      3.52063      6.96747        -0.037842      0.002703     -0.007272
     -0.74155     -1.34184      7.78202        -0.009580     -0.004366     -0.007640
     -0.52530     -1.04354     11.90065         0.002019      0.002780     -0.000447
     -4.35404      2.00437      9.65819        -0.005237     -0.181004      0.023023
      0.73010     -3.49244      7.67888         0.025575      0.010410     -0.027322
      0.84631      5.56912      6.65769        -0.004312      0.001106      0.004515
      0.77496      1.10871      3.04979         0.012297      0.022846     -0.089004
      0.87885     -1.86777      9.83127        -0.001378      0.000979     -0.012524
      0.87813      1.43343      6.71542        -0.000949      0.027756      0.090887
      1.47744     -4.91867      9.80296        -0.035618     -0.009845     -0.006751
      1.92546     -1.15512      7.51899        -0.014156     -0.020037     -0.065268
      1.96948     -0.41760      4.86333        -0.006979      0.114030      0.018436
     -2.08687      1.06261     12.21812         0.022851      0.018397     -0.016559
     -5.85238     -1.32636      7.24070         0.001870      0.006286      0.002219
     -1.75453      5.94471      7.18765        -0.012415     -0.056592      0.094661
     -0.58606     -5.66749      8.23831        -0.005160      0.040559     -0.152341
      3.70075      0.90061      6.63496         0.012503      0.015001      0.088663
      4.54547      3.39338      6.99088         0.012681      0.009392      0.000212
     -4.60400     -1.84051      8.14987        -0.005812      0.014992      0.026439
     -1.87167     -0.24916      8.20099         0.000825      0.010191     -0.002824
     -1.86757     -0.30617     11.36341         0.000142      0.002964      0.000431
     -0.66826      5.03469      6.39128        -0.030102      0.021692      0.045898
     -0.60264      1.96085      6.47320         0.004025      0.007263      0.026596
     -0.56102      1.96574      3.34039         0.031861      0.000877     -0.014772
      0.73304     -1.93303      8.22205         0.001728      0.010000     -0.033575
      0.75724     -1.94200     11.43900         0.007062      0.012283     -0.009579
      0.88000     -4.99812      8.30239         0.007273      0.020834     -0.046211
      2.09133      0.24277      3.41360         0.001196      0.071789     -0.021992
      4.92824      1.87733      6.46754         0.013201      0.009988      0.023219
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44354994 eV

  ML energy  without entropy=     -320.44354994  ML energy(sigma->0) =     -320.44354994

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.62283734 E(eV): -.32044355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      425  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82165   -11.98796   -13.89647     2.31962    -1.43056    -0.23016
  in kB     -27.52344   -23.87197   -27.67244     4.61913    -2.84872    -0.45833
  external pressure =      -26.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.36 kB
  Total+kin.   -27.523     -23.872     -27.672       4.619      -2.849      -0.458
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12722      0.23405      6.49143         0.014617      0.080326      0.059482
      0.31460     -3.97880      4.79636        -0.107654     -0.055828      0.007496
      1.04197     -2.77832      4.78989         0.008789     -0.133620     -0.022618
      0.32058     -2.00277      5.11553         0.044635      0.013423     -0.029579
      1.40592     -2.56724      3.76617         0.032514     -0.062922     -0.002157
      1.85908     -2.81052      5.52951        -0.011755     -0.066343      0.010347
     -5.02535     -1.75901      9.71952        -0.004519      0.031133      0.018456
     -4.20519     -3.37665      7.78800        -0.006033      0.010925      0.007667
     -3.34003     -0.86067      7.87457        -0.006186      0.011584      0.007779
     -1.75463      0.13313      9.79163         0.010069     -0.007817     -0.000389
     -1.74199      1.34736      2.42636         0.012875      0.006755     -0.002311
     -1.72293      1.12892      7.35115        -0.012843      0.018214      0.013852
     -1.04061      1.89364      4.89477         0.040040     -0.028065      0.000623
     -0.79566      3.52064      6.96746        -0.037646      0.002658     -0.007309
     -0.74158     -1.34185      7.78200        -0.009503     -0.004228     -0.007571
     -0.52529     -1.04353     11.90065         0.002029      0.002688     -0.000482
     -4.35405      2.00390      9.65825        -0.006444     -0.179446      0.023188
      0.73017     -3.49242      7.67880         0.025483      0.010422     -0.026901
      0.84630      5.56912      6.65770        -0.004383      0.001339      0.004657
      0.77499      1.10877      3.04956         0.012225      0.022798     -0.088548
      0.87885     -1.86777      9.83124        -0.001258      0.001070     -0.012572
      0.87813      1.43350      6.71565        -0.000940      0.027820      0.090597
      1.47735     -4.91870      9.80294        -0.036016     -0.010114     -0.006764
      1.92542     -1.15518      7.51882        -0.014066     -0.019752     -0.064546
      1.96946     -0.41730      4.86338        -0.007313      0.112254      0.018047
     -2.08681      1.06265     12.21808         0.022892      0.018168     -0.016360
     -5.85238     -1.32634      7.24070         0.001836      0.006302      0.002232
     -1.75456      5.94457      7.18790        -0.012324     -0.056389      0.093789
     -0.58607     -5.66739      8.23792        -0.005163      0.040224     -0.151289
      3.70078      0.90065      6.63519         0.012336      0.015017      0.088228
      4.54551      3.39340      6.99088         0.012697      0.009468      0.000141
     -4.60401     -1.84049      8.14991        -0.005933      0.015269      0.026539
     -1.87166     -0.24915      8.20099         0.000742      0.009970     -0.002828
     -1.86757     -0.30617     11.36341         0.000267      0.002794      0.000459
     -0.66830      5.03472      6.39135        -0.029694      0.021370      0.045508
     -0.60263      1.96086      6.47324         0.003895      0.007216      0.026671
     -0.56097      1.96574      3.34036         0.031670      0.001138     -0.014739
      0.73304     -1.93302      8.22201         0.001512      0.009973     -0.033528
      0.75725     -1.94198     11.43899         0.007162      0.012409     -0.009844
      0.88002     -4.99809      8.30232         0.007255      0.020741     -0.046325
      2.09133      0.24287      3.41356         0.001067      0.070947     -0.022201
      4.92826      1.87734      6.46758         0.013065      0.010108      0.023106
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44420979 eV

  ML energy  without entropy=     -320.44420979  ML energy(sigma->0) =     -320.44420979

      MLFF:  cpu time      0.0099: real time      0.0196
     LOOP+:  cpu time      0.0099: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.62478522 E(eV): -.32044421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      426  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82018   -11.99186   -13.90112     2.31636    -1.43036    -0.22965
  in kB     -27.52051   -23.87974   -27.68170     4.61263    -2.84831    -0.45730
  external pressure =      -26.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.36 kB
  Total+kin.   -27.520     -23.880     -27.682       4.613      -2.848      -0.457
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12724      0.23417      6.49152         0.014259      0.079919      0.059750
      0.31422     -3.97899      4.79639        -0.105585     -0.056723      0.006887
      1.04200     -2.77879      4.78982         0.009139     -0.132735     -0.022638
      0.32120     -2.00258      5.11512         0.044142      0.013059     -0.029521
      1.40637     -2.56813      3.76614         0.032560     -0.062132     -0.002013
      1.85892     -2.81145      5.52965        -0.011527     -0.065199      0.010167
     -5.02537     -1.75893      9.71957        -0.004615      0.031202      0.018398
     -4.20521     -3.37662      7.78802        -0.006049      0.011064      0.007949
     -3.34004     -0.86064      7.87459        -0.006176      0.011553      0.007778
     -1.75461      0.13311      9.79163         0.009920     -0.007835     -0.000387
     -1.74196      1.34738      2.42635         0.012881      0.006782     -0.002423
     -1.72296      1.12897      7.35119        -0.012809      0.017987      0.013730
     -1.04050      1.89357      4.89477         0.040462     -0.028187      0.000685
     -0.79576      3.52065      6.96744        -0.037445      0.002612     -0.007344
     -0.74160     -1.34186      7.78198        -0.009428     -0.004092     -0.007506
     -0.52529     -1.04352     11.90065         0.002039      0.002596     -0.000518
     -4.35407      2.00343      9.65831        -0.007597     -0.177841      0.023345
      0.73023     -3.49239      7.67873         0.025389      0.010430     -0.026485
      0.84629      5.56912      6.65771        -0.004452      0.001568      0.004798
      0.77502      1.10883      3.04933         0.012157      0.022746     -0.088090
      0.87885     -1.86777      9.83120        -0.001139      0.001163     -0.012617
      0.87813      1.43357      6.71589        -0.000928      0.027880      0.090307
      1.47726     -4.91872      9.80292        -0.036403     -0.010380     -0.006776
      1.92539     -1.15523      7.51865        -0.013972     -0.019465     -0.063822
      1.96944     -0.41700      4.86343        -0.007641      0.110514      0.017675
     -2.08675      1.06270     12.21804         0.022932      0.017942     -0.016162
     -5.85238     -1.32633      7.24071         0.001803      0.006321      0.002243
     -1.75459      5.94442      7.18814        -0.012237     -0.056175      0.092916
     -0.58609     -5.66728      8.23752        -0.005168      0.039882     -0.150235
      3.70081      0.90069      6.63542         0.012165      0.015031      0.087793
      4.54554      3.39342      6.99088         0.012713      0.009544      0.000068
     -4.60402     -1.84046      8.14995        -0.006057      0.015545      0.026633
     -1.87166     -0.24913      8.20098         0.000657      0.009753     -0.002828
     -1.86757     -0.30616     11.36341         0.000392      0.002627      0.000487
     -0.66835      5.03475      6.39142        -0.029288      0.021052      0.045117
     -0.60263      1.96087      6.47328         0.003773      0.007163      0.026743
     -0.56093      1.96574      3.34034         0.031486      0.001393     -0.014707
      0.73305     -1.93300      8.22196         0.001301      0.009950     -0.033471
      0.75726     -1.94197     11.43898         0.007264      0.012532     -0.010107
      0.88003     -4.99806      8.30225         0.007225      0.020634     -0.046431
      2.09134      0.24298      3.41353         0.000936      0.070099     -0.022383
      4.92828      1.87736      6.46761         0.012921      0.010223      0.022993
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44486767 eV

  ML energy  without entropy=     -320.44486767  ML energy(sigma->0) =     -320.44486767

      MLFF:  cpu time      0.0109: real time      0.0131
     LOOP+:  cpu time      0.0109: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.62674016 E(eV): -.32044487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      427  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81874   -11.99586   -13.90581     2.31294    -1.43015    -0.22915
  in kB     -27.51766   -23.88770   -27.69105     4.60583    -2.84791    -0.45631
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.37 kB
  Total+kin.   -27.518     -23.888     -27.691       4.606      -2.848      -0.456
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12726      0.23430      6.49162         0.013900      0.079502      0.059969
      0.31384     -3.97919      4.79641        -0.103526     -0.057563      0.006291
      1.04203     -2.77926      4.78974         0.009490     -0.131879     -0.022667
      0.32183     -2.00239      5.11470         0.043639      0.012678     -0.029461
      1.40683     -2.56901      3.76611         0.032587     -0.061366     -0.001883
      1.85875     -2.81238      5.52980        -0.011311     -0.064080      0.009998
     -5.02538     -1.75885      9.71962        -0.004709      0.031270      0.018340
     -4.20522     -3.37659      7.78804        -0.006066      0.011201      0.008231
     -3.34006     -0.86061      7.87461        -0.006167      0.011522      0.007776
     -1.75458      0.13309      9.79163         0.009770     -0.007853     -0.000383
     -1.74193      1.34740      2.42635         0.012885      0.006814     -0.002534
     -1.72299      1.12902      7.35123        -0.012777      0.017761      0.013607
     -1.04040      1.89350      4.89477         0.040874     -0.028306      0.000745
     -0.79586      3.52065      6.96742        -0.037241      0.002566     -0.007378
     -0.74163     -1.34187      7.78196        -0.009354     -0.003959     -0.007442
     -0.52528     -1.04352     11.90065         0.002049      0.002503     -0.000555
     -4.35408      2.00296      9.65837        -0.008697     -0.176193      0.023494
      0.73030     -3.49236      7.67866         0.025293      0.010435     -0.026075
      0.84628      5.56913      6.65772        -0.004520      0.001793      0.004940
      0.77505      1.10889      3.04910         0.012095      0.022691     -0.087630
      0.87884     -1.86777      9.83117        -0.001022      0.001255     -0.012658
      0.87813      1.43364      6.71613        -0.000913      0.027939      0.090020
      1.47716     -4.91875      9.80291        -0.036780     -0.010643     -0.006788
      1.92535     -1.15528      7.51848        -0.013876     -0.019176     -0.063097
      1.96943     -0.41671      4.86347        -0.007964      0.108809      0.017321
     -2.08669      1.06275     12.21799         0.022971      0.017718     -0.015964
     -5.85237     -1.32631      7.24071         0.001769      0.006344      0.002254
     -1.75463      5.94427      7.18839        -0.012154     -0.055951      0.092043
     -0.58610     -5.66717      8.23712        -0.005175      0.039533     -0.149178
      3.70084      0.90073      6.63565         0.011991      0.015043      0.087357
      4.54557      3.39345      6.99088         0.012730      0.009619     -0.000005
     -4.60403     -1.84044      8.14999        -0.006183      0.015819      0.026723
     -1.87166     -0.24912      8.20098         0.000571      0.009538     -0.002826
     -1.86757     -0.30616     11.36341         0.000515      0.002463      0.000515
     -0.66839      5.03479      6.39149        -0.028886      0.020739      0.044723
     -0.60262      1.96088      6.47332         0.003659      0.007103      0.026811
     -0.56088      1.96574      3.34032         0.031310      0.001639     -0.014676
      0.73305     -1.93299      8.22191         0.001097      0.009928     -0.033406
      0.75727     -1.94195     11.43896         0.007367      0.012651     -0.010366
      0.88004     -4.99803      8.30219         0.007184      0.020514     -0.046526
      2.09134      0.24308      3.41350         0.000806      0.069248     -0.022539
      4.92830      1.87737      6.46765         0.012769      0.010332      0.022877
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44552355 eV

  ML energy  without entropy=     -320.44552355  ML energy(sigma->0) =     -320.44552355

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.62870212 E(eV): -.32044552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      428  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81734   -11.99997   -13.91056     2.30940    -1.42998    -0.22866
  in kB     -27.51487   -23.89589   -27.70049     4.59877    -2.84755    -0.45533
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.37 kB
  Total+kin.   -27.515     -23.896     -27.700       4.599      -2.848      -0.455
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12729      0.23443      6.49171         0.013542      0.079074      0.060143
      0.31346     -3.97939      4.79644        -0.101477     -0.058351      0.005706
      1.04206     -2.77973      4.78966         0.009843     -0.131049     -0.022704
      0.32246     -2.00221      5.11428         0.043128      0.012282     -0.029400
      1.40730     -2.56990      3.76608         0.032595     -0.060617     -0.001762
      1.85859     -2.81331      5.52994        -0.011105     -0.062986      0.009839
     -5.02539     -1.75876      9.71966        -0.004803      0.031335      0.018281
     -4.20524     -3.37656      7.78806        -0.006082      0.011336      0.008512
     -3.34007     -0.86058      7.87463        -0.006159      0.011490      0.007772
     -1.75456      0.13307      9.79163         0.009621     -0.007869     -0.000379
     -1.74189      1.34742      2.42634         0.012888      0.006851     -0.002644
     -1.72303      1.12907      7.35126        -0.012746      0.017537      0.013485
     -1.04029      1.89342      4.89477         0.041277     -0.028425      0.000805
     -0.79596      3.52066      6.96740        -0.037033      0.002519     -0.007411
     -0.74165     -1.34189      7.78194        -0.009281     -0.003827     -0.007381
     -0.52528     -1.04351     11.90064         0.002060      0.002410     -0.000593
     -4.35411      2.00249      9.65843        -0.009750     -0.174506      0.023637
      0.73037     -3.49234      7.67859         0.025196      0.010436     -0.025671
      0.84626      5.56913      6.65773        -0.004586      0.002014      0.005082
      0.77509      1.10895      3.04886         0.012036      0.022632     -0.087168
      0.87884     -1.86776      9.83114        -0.000906      0.001349     -0.012695
      0.87812      1.43372      6.71637        -0.000895      0.027990      0.089731
      1.47706     -4.91878      9.80289        -0.037147     -0.010902     -0.006798
      1.92531     -1.15533      7.51831        -0.013776     -0.018885     -0.062371
      1.96940     -0.41641      4.86352        -0.008283      0.107138      0.016984
     -2.08663      1.06280     12.21795         0.023009      0.017496     -0.015767
     -5.85237     -1.32629      7.24072         0.001735      0.006370      0.002263
     -1.75466      5.94412      7.18864        -0.012075     -0.055716      0.091168
     -0.58611     -5.66707      8.23672        -0.005185      0.039177     -0.148119
      3.70088      0.90077      6.63589         0.011812      0.015054      0.086922
      4.54561      3.39347      6.99088         0.012748      0.009692     -0.000080
     -4.60403     -1.84042      8.15003        -0.006312      0.016091      0.026807
     -1.87166     -0.24910      8.20098         0.000482      0.009327     -0.002821
     -1.86757     -0.30616     11.36341         0.000638      0.002303      0.000544
     -0.66844      5.03482      6.39155        -0.028488      0.020429      0.044328
     -0.60261      1.96090      6.47336         0.003553      0.007036      0.026877
     -0.56083      1.96575      3.34030         0.031141      0.001879     -0.014646
      0.73305     -1.93297      8.22185         0.000898      0.009910     -0.033332
      0.75728     -1.94193     11.43895         0.007472      0.012768     -0.010622
      0.88005     -4.99800      8.30211         0.007131      0.020380     -0.046613
      2.09134      0.24319      3.41346         0.000674      0.068392     -0.022670
      4.92832      1.87739      6.46768         0.012609      0.010435      0.022761
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44617739 eV

  ML energy  without entropy=     -320.44617739  ML energy(sigma->0) =     -320.44617739

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.63067112 E(eV): -.32044618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      429  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81597   -12.00417   -13.91535     2.30572    -1.42981    -0.22819
  in kB     -27.51213   -23.90425   -27.71003     4.59145    -2.84722    -0.45439
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.512     -23.904     -27.710       4.591      -2.847      -0.454
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12731      0.23455      6.49181         0.013183      0.078636      0.060273
      0.31309     -3.97960      4.79646        -0.099439     -0.059092      0.005135
      1.04210     -2.78021      4.78957         0.010200     -0.130240     -0.022748
      0.32309     -2.00203      5.11385         0.042609      0.011872     -0.029339
      1.40777     -2.57078      3.76605         0.032587     -0.059887     -0.001652
      1.85842     -2.81424      5.53009        -0.010908     -0.061914      0.009690
     -5.02540     -1.75868      9.71971        -0.004895      0.031398      0.018221
     -4.20526     -3.37653      7.78809        -0.006098      0.011470      0.008793
     -3.34009     -0.86055      7.87465        -0.006153      0.011458      0.007768
     -1.75453      0.13305      9.79163         0.009471     -0.007884     -0.000374
     -1.74186      1.34744      2.42633         0.012888      0.006891     -0.002752
     -1.72306      1.12911      7.35130        -0.012718      0.017314      0.013362
     -1.04018      1.89334      4.89478         0.041672     -0.028541      0.000863
     -0.79606      3.52067      6.96738        -0.036821      0.002473     -0.007443
     -0.74168     -1.34190      7.78192        -0.009209     -0.003698     -0.007323
     -0.52527     -1.04350     11.90064         0.002071      0.002316     -0.000632
     -4.35413      2.00201      9.65850        -0.010756     -0.172784      0.023771
      0.73044     -3.49231      7.67852         0.025096      0.010434     -0.025272
      0.84625      5.56914      6.65775        -0.004650      0.002231      0.005223
      0.77512      1.10902      3.04863         0.011982      0.022569     -0.086704
      0.87884     -1.86776      9.83110        -0.000791      0.001444     -0.012729
      0.87812      1.43379      6.71662        -0.000874      0.028036      0.089443
      1.47696     -4.91881      9.80287        -0.037504     -0.011159     -0.006807
      1.92527     -1.15538      7.51814        -0.013673     -0.018593     -0.061645
      1.96938     -0.41612      4.86357        -0.008596      0.105500      0.016662
     -2.08657      1.06284     12.21791         0.023045      0.017277     -0.015571
     -5.85236     -1.32628      7.24073         0.001701      0.006398      0.002270
     -1.75469      5.94397      7.18889        -0.011999     -0.055471      0.090294
     -0.58613     -5.66696      8.23631        -0.005197      0.038814     -0.147057
      3.70091      0.90081      6.63612         0.011630      0.015064      0.086486
      4.54564      3.39350      6.99088         0.012766      0.009765     -0.000155
     -4.60404     -1.84039      8.15007        -0.006443      0.016362      0.026886
     -1.87166     -0.24909      8.20097         0.000392      0.009120     -0.002813
     -1.86757     -0.30615     11.36341         0.000759      0.002147      0.000572
     -0.66848      5.03485      6.39162        -0.028094      0.020125      0.043931
     -0.60261      1.96091      6.47340         0.003454      0.006963      0.026939
     -0.56078      1.96575      3.34027         0.030978      0.002111     -0.014617
      0.73305     -1.93296      8.22180         0.000706      0.009893     -0.033251
      0.75730     -1.94191     11.43893         0.007579      0.012881     -0.010874
      0.88006     -4.99796      8.30204         0.007067      0.020234     -0.046689
      2.09134      0.24330      3.41343         0.000542      0.067533     -0.022778
      4.92834      1.87740      6.46772         0.012440      0.010532      0.022644
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44682916 eV

  ML energy  without entropy=     -320.44682916  ML energy(sigma->0) =     -320.44682916

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.63264714 E(eV): -.32044683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      430  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81462   -12.00845   -13.92017     2.30193    -1.42965    -0.22773
  in kB     -27.50945   -23.91276   -27.71964     4.58389    -2.84691    -0.45348
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.38 kB
  Total+kin.   -27.509     -23.913     -27.720       4.584      -2.847      -0.453
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12733      0.23468      6.49191         0.012823      0.078187      0.060361
      0.31272     -3.97981      4.79648        -0.097413     -0.059786      0.004575
      1.04213     -2.78069      4.78949         0.010560     -0.129449     -0.022800
      0.32372     -2.00185      5.11342         0.042082      0.011450     -0.029276
      1.40825     -2.57167      3.76603         0.032563     -0.059176     -0.001554
      1.85826     -2.81516      5.53023        -0.010721     -0.060865      0.009551
     -5.02542     -1.75859      9.71976        -0.004987      0.031459      0.018161
     -4.20527     -3.37650      7.78811        -0.006114      0.011602      0.009074
     -3.34011     -0.86052      7.87467        -0.006147      0.011426      0.007763
     -1.75450      0.13303      9.79163         0.009322     -0.007897     -0.000369
     -1.74182      1.34746      2.42633         0.012887      0.006936     -0.002860
     -1.72310      1.12916      7.35134        -0.012690      0.017093      0.013238
     -1.04006      1.89327      4.89478         0.042057     -0.028656      0.000920
     -0.79616      3.52067      6.96736        -0.036606      0.002427     -0.007475
     -0.74170     -1.34191      7.78190        -0.009139     -0.003572     -0.007266
     -0.52527     -1.04349     11.90064         0.002083      0.002223     -0.000672
     -4.35416      2.00153      9.65856        -0.011719     -0.171031      0.023899
      0.73051     -3.49228      7.67845         0.024994      0.010428     -0.024880
      0.84624      5.56914      6.65776        -0.004712      0.002443      0.005364
      0.77515      1.10908      3.04839         0.011932      0.022503     -0.086237
      0.87883     -1.86776      9.83107        -0.000677      0.001539     -0.012759
      0.87812      1.43387      6.71686        -0.000850      0.028077      0.089155
      1.47686     -4.91884      9.80285        -0.037851     -0.011412     -0.006816
      1.92524     -1.15544      7.51796        -0.013567     -0.018298     -0.060918
      1.96936     -0.41582      4.86362        -0.008905      0.103895      0.016355
     -2.08651      1.06289     12.21786         0.023080      0.017061     -0.015375
     -5.85236     -1.32626      7.24073         0.001667      0.006431      0.002275
     -1.75473      5.94382      7.18914        -0.011926     -0.055216      0.089420
     -0.58614     -5.66685      8.23591        -0.005210      0.038444     -0.145992
      3.70094      0.90085      6.63636         0.011444      0.015072      0.086050
      4.54568      3.39353      6.99088         0.012784      0.009837     -0.000231
     -4.60405     -1.84037      8.15011        -0.006576      0.016631      0.026960
     -1.87166     -0.24908      8.20097         0.000301      0.008916     -0.002802
     -1.86757     -0.30615     11.36341         0.000878      0.001994      0.000601
     -0.66852      5.03488      6.39169        -0.027704      0.019825      0.043533
     -0.60260      1.96092      6.47344         0.003363      0.006883      0.026998
     -0.56073      1.96575      3.34025         0.030823      0.002336     -0.014589
      0.73305     -1.93294      8.22175         0.000520      0.009879     -0.033161
      0.75731     -1.94189     11.43891         0.007687      0.012991     -0.011123
      0.88007     -4.99793      8.30197         0.006992      0.020076     -0.046757
      2.09134      0.24340      3.41339         0.000408      0.066670     -0.022864
      4.92836      1.87742      6.46775         0.012263      0.010623      0.022525
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44747884 eV

  ML energy  without entropy=     -320.44747884  ML energy(sigma->0) =     -320.44747884

      MLFF:  cpu time      0.0101: real time      0.0212
     LOOP+:  cpu time      0.0101: real time      0.0212

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.63463019 E(eV): -.32044748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      431  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81329   -12.01279   -13.92503     2.29802    -1.42950    -0.22729
  in kB     -27.50681   -23.92142   -27.72932     4.57611    -2.84661    -0.45260
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -27.507     -23.921     -27.729       4.576      -2.847      -0.453
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12735      0.23481      6.49201         0.012464      0.077729      0.060408
      0.31235     -3.98003      4.79650        -0.095399     -0.060437      0.004027
      1.04217     -2.78117      4.78941         0.010925     -0.128675     -0.022858
      0.32436     -2.00167      5.11298         0.041550      0.011018     -0.029212
      1.40873     -2.57256      3.76600         0.032525     -0.058482     -0.001467
      1.85810     -2.81609      5.53038        -0.010542     -0.059837      0.009420
     -5.02543     -1.75851      9.71982        -0.005077      0.031518      0.018100
     -4.20529     -3.37647      7.78813        -0.006129      0.011732      0.009354
     -3.34013     -0.86049      7.87469        -0.006143      0.011394      0.007757
     -1.75448      0.13300      9.79163         0.009172     -0.007908     -0.000362
     -1.74179      1.34748      2.42632         0.012884      0.006985     -0.002966
     -1.72313      1.12921      7.35138        -0.012664      0.016874      0.013114
     -1.03995      1.89319      4.89478         0.042434     -0.028769      0.000976
     -0.79626      3.52068      6.96734        -0.036387      0.002381     -0.007505
     -0.74173     -1.34192      7.78188        -0.009069     -0.003447     -0.007212
     -0.52526     -1.04349     11.90064         0.002094      0.002129     -0.000713
     -4.35419      2.00105      9.65863        -0.012642     -0.169250      0.024018
      0.73058     -3.49225      7.67838         0.024890      0.010419     -0.024492
      0.84623      5.56915      6.65778        -0.004773      0.002651      0.005504
      0.77519      1.10914      3.04814         0.011886      0.022433     -0.085769
      0.87883     -1.86775      9.83103        -0.000564      0.001635     -0.012786
      0.87812      1.43395      6.71711        -0.000823      0.028114      0.088868
      1.47676     -4.91887      9.80283        -0.038188     -0.011661     -0.006823
      1.92520     -1.15549      7.51779        -0.013459     -0.018002     -0.060191
      1.96934     -0.41553      4.86366        -0.009210      0.102321      0.016063
     -2.08644      1.06294     12.21782         0.023113      0.016847     -0.015180
     -5.85235     -1.32624      7.24074         0.001632      0.006466      0.002280
     -1.75476      5.94366      7.18939        -0.011857     -0.054951      0.088546
     -0.58616     -5.66674      8.23550        -0.005226      0.038067     -0.144925
      3.70097      0.90090      6.63661         0.011255      0.015079      0.085613
      4.54571      3.39355      6.99088         0.012804      0.009907     -0.000308
     -4.60406     -1.84034      8.15016        -0.006711      0.016897      0.027028
     -1.87166     -0.24906      8.20096         0.000208      0.008715     -0.002789
     -1.86757     -0.30615     11.36342         0.000997      0.001845      0.000630
     -0.66857      5.03491      6.39176        -0.027319      0.019530      0.043134
     -0.60260      1.96093      6.47349         0.003279      0.006797      0.027053
     -0.56069      1.96575      3.34023         0.030674      0.002554     -0.014561
      0.73305     -1.93293      8.22170         0.000340      0.009868     -0.033064
      0.75732     -1.94187     11.43890         0.007796      0.013098     -0.011367
      0.88008     -4.99790      8.30189         0.006907      0.019905     -0.046815
      2.09134      0.24351      3.41336         0.000274      0.065805     -0.022930
      4.92838      1.87744      6.46779         0.012078      0.010708      0.022405
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44812640 eV

  ML energy  without entropy=     -320.44812640  ML energy(sigma->0) =     -320.44812640

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.63662024 E(eV): -.32044813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      432  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81198   -12.01720   -13.92993     2.29400    -1.42936    -0.22686
  in kB     -27.50420   -23.93019   -27.73908     4.56810    -2.84633    -0.45175
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.39 kB
  Total+kin.   -27.504     -23.930     -27.739       4.568      -2.846      -0.452
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12737      0.23495      6.49211         0.012106      0.077262      0.060416
      0.31198     -3.98026      4.79652        -0.093397     -0.061046      0.003492
      1.04221     -2.78166      4.78932         0.011293     -0.127914     -0.022922
      0.32499     -2.00150      5.11254         0.041011      0.010576     -0.029148
      1.40922     -2.57346      3.76598         0.032473     -0.057806     -0.001390
      1.85794     -2.81700      5.53052        -0.010370     -0.058830      0.009297
     -5.02544     -1.75842      9.71987        -0.005166      0.031575      0.018038
     -4.20531     -3.37644      7.78816        -0.006144      0.011860      0.009634
     -3.34014     -0.86046      7.87471        -0.006139      0.011361      0.007749
     -1.75445      0.13298      9.79163         0.009022     -0.007919     -0.000355
     -1.74175      1.34749      2.42631         0.012880      0.007038     -0.003071
     -1.72317      1.12926      7.35141        -0.012640      0.016657      0.012989
     -1.03983      1.89311      4.89478         0.042801     -0.028880      0.001030
     -0.79637      3.52069      6.96732        -0.036164      0.002335     -0.007534
     -0.74176     -1.34193      7.78186        -0.009001     -0.003325     -0.007159
     -0.52525     -1.04348     11.90064         0.002106      0.002035     -0.000755
     -4.35422      2.00056      9.65870        -0.013526     -0.167444      0.024129
      0.73065     -3.49222      7.67831         0.024784      0.010406     -0.024111
      0.84621      5.56915      6.65779        -0.004831      0.002855      0.005644
      0.77522      1.10920      3.04790         0.011844      0.022360     -0.085298
      0.87883     -1.86775      9.83099        -0.000453      0.001731     -0.012810
      0.87811      1.43403      6.71737        -0.000794      0.028146      0.088581
      1.47665     -4.91890      9.80281        -0.038514     -0.011907     -0.006829
      1.92516     -1.15554      7.51762        -0.013348     -0.017705     -0.059465
      1.96931     -0.41523      4.86371        -0.009510      0.100777      0.015784
     -2.08638      1.06299     12.21778         0.023145      0.016636     -0.014986
     -5.85235     -1.32622      7.24075         0.001598      0.006505      0.002282
     -1.75479      5.94351      7.18964        -0.011791     -0.054677      0.087673
     -0.58617     -5.66664      8.23508        -0.005244      0.037683     -0.143855
      3.70101      0.90094      6.63685         0.011061      0.015085      0.085176
      4.54575      3.39358      6.99088         0.012823      0.009977     -0.000385
     -4.60408     -1.84031      8.15020        -0.006848      0.017161      0.027091
     -1.87166     -0.24905      8.20096         0.000114      0.008518     -0.002774
     -1.86757     -0.30614     11.36342         0.001114      0.001699      0.000659
     -0.66861      5.03495      6.39183        -0.026938      0.019241      0.042735
     -0.60259      1.96094      6.47353         0.003204      0.006704      0.027106
     -0.56064      1.96576      3.34020         0.030533      0.002765     -0.014535
      0.73305     -1.93291      8.22164         0.000166      0.009858     -0.032960
      0.75733     -1.94185     11.43888         0.007906      0.013202     -0.011608
      0.88009     -4.99787      8.30182         0.006812      0.019723     -0.046863
      2.09134      0.24362      3.41332         0.000138      0.064936     -0.022976
      4.92840      1.87745      6.46783         0.011886      0.010787      0.022284
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44877181 eV

  ML energy  without entropy=     -320.44877181  ML energy(sigma->0) =     -320.44877181

      MLFF:  cpu time      0.0100: real time      0.0280
     LOOP+:  cpu time      0.0100: real time      0.0280

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.63861733 E(eV): -.32044877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      433  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81069   -12.02166   -13.93486     2.28987    -1.42923    -0.22645
  in kB     -27.50162   -23.93908   -27.74889     4.55989    -2.84606    -0.45093
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.502     -23.939     -27.749       4.560      -2.846      -0.451
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12740      0.23508      6.49221         0.011747      0.076785      0.060388
      0.31162     -3.98049      4.79653        -0.091408     -0.061616      0.002968
      1.04225     -2.78215      4.78923         0.011667     -0.127164     -0.022992
      0.32563     -2.00133      5.11209         0.040467      0.010127     -0.029082
      1.40972     -2.57435      3.76595         0.032409     -0.057145     -0.001324
      1.85777     -2.81792      5.53067        -0.010205     -0.057844      0.009182
     -5.02546     -1.75833      9.71992        -0.005254      0.031630      0.017976
     -4.20532     -3.37640      7.78819        -0.006159      0.011986      0.009912
     -3.34016     -0.86042      7.87474        -0.006136      0.011328      0.007741
     -1.75442      0.13296      9.79163         0.008872     -0.007927     -0.000348
     -1.74171      1.34751      2.42630         0.012873      0.007095     -0.003174
     -1.72320      1.12931      7.35145        -0.012617      0.016442      0.012865
     -1.03971      1.89302      4.89479         0.043159     -0.028989      0.001084
     -0.79647      3.52069      6.96729        -0.035938      0.002289     -0.007563
     -0.74178     -1.34194      7.78184        -0.008935     -0.003205     -0.007109
     -0.52525     -1.04348     11.90064         0.002118      0.001941     -0.000798
     -4.35426      2.00008      9.65876        -0.014374     -0.165617      0.024233
      0.73072     -3.49219      7.67824         0.024677      0.010390     -0.023735
      0.84620      5.56916      6.65781        -0.004888      0.003054      0.005784
      0.77525      1.10927      3.04765         0.011806      0.022283     -0.084824
      0.87883     -1.86774      9.83096        -0.000343      0.001828     -0.012831
      0.87811      1.43411      6.71762        -0.000761      0.028174      0.088294
      1.47654     -4.91894      9.80279        -0.038830     -0.012150     -0.006834
      1.92512     -1.15559      7.51745        -0.013235     -0.017406     -0.058739
      1.96928     -0.41494      4.86375        -0.009805      0.099264      0.015518
     -2.08631      1.06304     12.21773         0.023174      0.016428     -0.014793
     -5.85234     -1.32620      7.24075         0.001563      0.006547      0.002283
     -1.75483      5.94335      7.18990        -0.011728     -0.054394      0.086800
     -0.58619     -5.66653      8.23467        -0.005263      0.037292     -0.142782
      3.70104      0.90098      6.63709         0.010865      0.015089      0.084737
      4.54578      3.39361      6.99088         0.012843      0.010045     -0.000464
     -4.60409     -1.84029      8.15024        -0.006986      0.017422      0.027149
     -1.87166     -0.24903      8.20095         0.000018      0.008324     -0.002756
     -1.86756     -0.30614     11.36342         0.001229      0.001556      0.000690
     -0.66866      5.03498      6.39190        -0.026561      0.018957      0.042335
     -0.60259      1.96095      6.47357         0.003135      0.006606      0.027155
     -0.56059      1.96576      3.34018         0.030397      0.002968     -0.014510
      0.73306     -1.93289      8.22159        -0.000001      0.009850     -0.032849
      0.75734     -1.94183     11.43886         0.008017      0.013302     -0.011844
      0.88010     -4.99783      8.30174         0.006706      0.019530     -0.046902
      2.09134      0.24373      3.41328         0.000001      0.064066     -0.023004
      4.92842      1.87747      6.46786         0.011686      0.010860      0.022162
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.44941505 eV

  ML energy  without entropy=     -320.44941505  ML energy(sigma->0) =     -320.44941505

      MLFF:  cpu time      0.0102: real time      0.0230
     LOOP+:  cpu time      0.0102: real time      0.0230

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.64062144 E(eV): -.32044942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      434  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80941   -12.02617   -13.93983     2.28566    -1.42910    -0.22605
  in kB     -27.49906   -23.94807   -27.75877     4.55149    -2.84581    -0.45015
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.499     -23.948     -27.759       4.551      -2.846      -0.450
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12742      0.23521      6.49232         0.011389      0.076300      0.060325
      0.31126     -3.98072      4.79655        -0.089433     -0.062150      0.002456
      1.04230     -2.78265      4.78914         0.012045     -0.126423     -0.023067
      0.32627     -2.00117      5.11164         0.039919      0.009670     -0.029015
      1.41023     -2.57525      3.76593         0.032334     -0.056500     -0.001266
      1.85761     -2.81883      5.53081        -0.010046     -0.056876      0.009075
     -5.02547     -1.75823      9.71997        -0.005341      0.031683      0.017913
     -4.20534     -3.37637      7.78821        -0.006173      0.012110      0.010190
     -3.34018     -0.86039      7.87476        -0.006134      0.011295      0.007732
     -1.75440      0.13294      9.79163         0.008722     -0.007935     -0.000339
     -1.74167      1.34754      2.42629         0.012865      0.007156     -0.003276
     -1.72324      1.12936      7.35149        -0.012594      0.016228      0.012739
     -1.03958      1.89294      4.89479         0.043508     -0.029097      0.001136
     -0.79658      3.52070      6.96727        -0.035709      0.002243     -0.007592
     -0.74181     -1.34195      7.78182        -0.008869     -0.003087     -0.007060
     -0.52524     -1.04347     11.90063         0.002129      0.001848     -0.000842
     -4.35430      1.99959      9.65884        -0.015187     -0.163770      0.024330
      0.73079     -3.49216      7.67817         0.024567      0.010370     -0.023364
      0.84618      5.56917      6.65782        -0.004943      0.003249      0.005923
      0.77529      1.10933      3.04740         0.011771      0.022204     -0.084348
      0.87883     -1.86774      9.83092        -0.000234      0.001926     -0.012848
      0.87811      1.43419      6.71788        -0.000726      0.028197      0.088008
      1.47643     -4.91897      9.80277        -0.039137     -0.012390     -0.006839
      1.92508     -1.15564      7.51727        -0.013119     -0.017105     -0.058014
      1.96926     -0.41465      4.86380        -0.010096      0.097780      0.015264
     -2.08624      1.06309     12.21769         0.023201      0.016222     -0.014601
     -5.85234     -1.32618      7.24076         0.001528      0.006592      0.002283
     -1.75486      5.94319      7.19015        -0.011667     -0.054103      0.085929
     -0.58620     -5.66642      8.23425        -0.005284      0.036895     -0.141706
      3.70107      0.90103      6.63734         0.010664      0.015092      0.084298
      4.54582      3.39364      6.99088         0.012864      0.010111     -0.000543
     -4.60410     -1.84026      8.15029        -0.007127      0.017681      0.027202
     -1.87166     -0.24902      8.20095        -0.000079      0.008134     -0.002737
     -1.86756     -0.30614     11.36342         0.001343      0.001418      0.000720
     -0.66870      5.03501      6.39197        -0.026189      0.018678      0.041935
     -0.60258      1.96096      6.47362         0.003075      0.006501      0.027201
     -0.56053      1.96577      3.34016         0.030268      0.003164     -0.014485
      0.73306     -1.93288      8.22154        -0.000162      0.009844     -0.032732
      0.75736     -1.94180     11.43884         0.008129      0.013399     -0.012076
      0.88012     -4.99780      8.30166         0.006590      0.019327     -0.046931
      2.09134      0.24383      3.41324        -0.000137      0.063193     -0.023016
      4.92844      1.87749      6.46790         0.011479      0.010927      0.022039
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45005610 eV

  ML energy  without entropy=     -320.45005610  ML energy(sigma->0) =     -320.45005610

      MLFF:  cpu time      0.0142: real time      0.0146
     LOOP+:  cpu time      0.0142: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.64263262 E(eV): -.32045006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      435  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80813   -12.03073   -13.94481     2.28134    -1.42898    -0.22567
  in kB     -27.49653   -23.95714   -27.76871     4.54290    -2.84557    -0.44939
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.496     -23.957     -27.769       4.543      -2.846      -0.449
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12744      0.23535      6.49242         0.011031      0.075806      0.060228
      0.31090     -3.98097      4.79656        -0.087471     -0.062648      0.001956
      1.04234     -2.78315      4.78905         0.012427     -0.125690     -0.023148
      0.32690     -2.00101      5.11118         0.039368      0.009209     -0.028948
      1.41074     -2.57615      3.76591         0.032247     -0.055869     -0.001217
      1.85745     -2.81974      5.53095        -0.009893     -0.055927      0.008973
     -5.02549     -1.75814      9.72002        -0.005427      0.031733      0.017849
     -4.20536     -3.37633      7.78824        -0.006187      0.012232      0.010467
     -3.34020     -0.86036      7.87478        -0.006134      0.011262      0.007721
     -1.75437      0.13291      9.79162         0.008572     -0.007940     -0.000330
     -1.74164      1.34756      2.42628         0.012855      0.007221     -0.003377
     -1.72328      1.12941      7.35153        -0.012574      0.016016      0.012613
     -1.03945      1.89285      4.89479         0.043847     -0.029202      0.001186
     -0.79668      3.52071      6.96725        -0.035477      0.002197     -0.007620
     -0.74184     -1.34196      7.78180        -0.008805     -0.002971     -0.007013
     -0.52524     -1.04346     11.90063         0.002141      0.001754     -0.000887
     -4.35434      1.99910      9.65891        -0.015968     -0.161907      0.024418
      0.73086     -3.49213      7.67810         0.024455      0.010347     -0.022999
      0.84617      5.56918      6.65784        -0.004997      0.003439      0.006061
      0.77532      1.10940      3.04715         0.011739      0.022121     -0.083869
      0.87883     -1.86773      9.83088        -0.000127      0.002025     -0.012862
      0.87811      1.43428      6.71814        -0.000688      0.028214      0.087721
      1.47631     -4.91901      9.80275        -0.039433     -0.012626     -0.006842
      1.92504     -1.15569      7.51710        -0.013002     -0.016803     -0.057290
      1.96923     -0.41435      4.86385        -0.010383      0.096323      0.015022
     -2.08617      1.06313     12.21765         0.023226      0.016020     -0.014409
     -5.85233     -1.32617      7.24077         0.001494      0.006640      0.002281
     -1.75490      5.94303      7.19041        -0.011609     -0.053803      0.085060
     -0.58622     -5.66631      8.23383        -0.005306      0.036490     -0.140627
      3.70110      0.90107      6.63759         0.010460      0.015093      0.083858
      4.54586      3.39367      6.99088         0.012884      0.010176     -0.000622
     -4.60411     -1.84023      8.15033        -0.007268      0.017937      0.027249
     -1.87166     -0.24900      8.20094        -0.000176      0.007947     -0.002715
     -1.86756     -0.30613     11.36342         0.001455      0.001282      0.000752
     -0.66875      5.03504      6.39205        -0.025823      0.018405      0.041536
     -0.60258      1.96097      6.47366         0.003021      0.006391      0.027243
     -0.56048      1.96577      3.34013         0.030146      0.003353     -0.014461
      0.73306     -1.93286      8.22148        -0.000317      0.009840     -0.032608
      0.75737     -1.94178     11.43882         0.008241      0.013493     -0.012303
      0.88013     -4.99777      8.30159         0.006465      0.019113     -0.046951
      2.09134      0.24394      3.41321        -0.000277      0.062318     -0.023011
      4.92846      1.87751      6.46794         0.011266      0.010988      0.021914
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45069494 eV

  ML energy  without entropy=     -320.45069494  ML energy(sigma->0) =     -320.45069494

      MLFF:  cpu time      0.0149: real time      0.0173
     LOOP+:  cpu time      0.0149: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.64465084 E(eV): -.32045069E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      436  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80687   -12.03532   -13.94983     2.27694    -1.42886    -0.22531
  in kB     -27.49401   -23.96629   -27.77870     4.53414    -2.84533    -0.44867
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.494     -23.966     -27.779       4.534      -2.845      -0.449
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12746      0.23548      6.49253         0.010674      0.075304      0.060100
      0.31054     -3.98122      4.79657        -0.085523     -0.063112      0.001467
      1.04239     -2.78366      4.78896         0.012815     -0.124962     -0.023232
      0.32754     -2.00085      5.11072         0.038814      0.008743     -0.028879
      1.41125     -2.57705      3.76589         0.032151     -0.055251     -0.001177
      1.85729     -2.82065      5.53110        -0.009744     -0.054995      0.008878
     -5.02551     -1.75805      9.72008        -0.005513      0.031782      0.017784
     -4.20538     -3.37630      7.78827        -0.006200      0.012351      0.010742
     -3.34022     -0.86032      7.87481        -0.006134      0.011229      0.007710
     -1.75434      0.13289      9.79162         0.008422     -0.007945     -0.000321
     -1.74160      1.34758      2.42627         0.012844      0.007290     -0.003477
     -1.72332      1.12945      7.35156        -0.012554      0.015807      0.012487
     -1.03932      1.89277      4.89480         0.044177     -0.029306      0.001236
     -0.79679      3.52071      6.96723        -0.035241      0.002152     -0.007648
     -0.74186     -1.34197      7.78177        -0.008741     -0.002858     -0.006967
     -0.52523     -1.04346     11.90063         0.002153      0.001661     -0.000933
     -4.35438      1.99861      9.65898        -0.016717     -0.160030      0.024498
      0.73094     -3.49210      7.67803         0.024340      0.010321     -0.022639
      0.84616      5.56919      6.65786        -0.005048      0.003625      0.006199
      0.77536      1.10947      3.04690         0.011711      0.022035     -0.083388
      0.87883     -1.86773      9.83084        -0.000020      0.002124     -0.012873
      0.87810      1.43436      6.71840        -0.000647      0.028227      0.087435
      1.47619     -4.91904      9.80273        -0.039719     -0.012859     -0.006844
      1.92500     -1.15574      7.51693        -0.012882     -0.016500     -0.056568
      1.96920     -0.41406      4.86389        -0.010666      0.094894      0.014791
     -2.08610      1.06318     12.21760         0.023248      0.015819     -0.014219
     -5.85233     -1.32615      7.24077         0.001459      0.006692      0.002278
     -1.75493      5.94287      7.19067        -0.011554     -0.053496      0.084192
     -0.58623     -5.66620      8.23340        -0.005329      0.036079     -0.139546
      3.70113      0.90112      6.63785         0.010253      0.015093      0.083416
      4.54590      3.39370      6.99087         0.012905      0.010239     -0.000702
     -4.60412     -1.84020      8.15038        -0.007412      0.018190      0.027292
     -1.87166     -0.24899      8.20094        -0.000275      0.007764     -0.002691
     -1.86756     -0.30613     11.36342         0.001565      0.001151      0.000784
     -0.66879      5.03507      6.39212        -0.025461      0.018138      0.041137
     -0.60257      1.96098      6.47371         0.002975      0.006275      0.027282
     -0.56043      1.96578      3.34011         0.030029      0.003534     -0.014438
      0.73306     -1.93284      8.22142        -0.000466      0.009837     -0.032478
      0.75739     -1.94176     11.43880         0.008353      0.013584     -0.012525
      0.88014     -4.99774      8.30151         0.006330      0.018889     -0.046961
      2.09134      0.24405      3.41317        -0.000418      0.061442     -0.022991
      4.92848      1.87752      6.46797         0.011045      0.011043      0.021790
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45133155 eV

  ML energy  without entropy=     -320.45133155  ML energy(sigma->0) =     -320.45133155

      MLFF:  cpu time      0.0160: real time      0.0175
     LOOP+:  cpu time      0.0160: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.64667616 E(eV): -.32045133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      437  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80560   -12.03995   -13.95487     2.27246    -1.42875    -0.22496
  in kB     -27.49149   -23.97550   -27.78874     4.52522    -2.84511    -0.44798
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.491     -23.975     -27.789       4.525      -2.845      -0.448
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12748      0.23562      6.49264         0.010317      0.074795      0.059942
      0.31019     -3.98147      4.79658        -0.083590     -0.063544      0.000990
      1.04244     -2.78416      4.78887         0.013206     -0.124240     -0.023321
      0.32818     -2.00070      5.11025         0.038258      0.008274     -0.028810
      1.41178     -2.57796      3.76587         0.032047     -0.054646     -0.001144
      1.85713     -2.82156      5.53124        -0.009600     -0.054080      0.008788
     -5.02552     -1.75795      9.72013        -0.005597      0.031829      0.017718
     -4.20540     -3.37626      7.78831        -0.006213      0.012468      0.011016
     -3.34023     -0.86029      7.87483        -0.006134      0.011196      0.007698
     -1.75432      0.13286      9.79162         0.008271     -0.007947     -0.000311
     -1.74156      1.34760      2.42626         0.012830      0.007362     -0.003575
     -1.72335      1.12950      7.35160        -0.012535      0.015599      0.012361
     -1.03919      1.89268      4.89480         0.044498     -0.029408      0.001284
     -0.79690      3.52072      6.96720        -0.035002      0.002107     -0.007675
     -0.74189     -1.34197      7.78175        -0.008679     -0.002747     -0.006923
     -0.52522     -1.04345     11.90063         0.002164      0.001568     -0.000980
     -4.35443      1.99812      9.65905        -0.017437     -0.158141      0.024571
      0.73101     -3.49207      7.67796         0.024224      0.010291     -0.022284
      0.84614      5.56920      6.65788        -0.005098      0.003807      0.006336
      0.77539      1.10953      3.04665         0.011685      0.021946     -0.082903
      0.87882     -1.86772      9.83081         0.000085      0.002223     -0.012882
      0.87810      1.43445      6.71867        -0.000604      0.028235      0.087148
      1.47607     -4.91908      9.80271        -0.039995     -0.013089     -0.006846
      1.92496     -1.15580      7.51675        -0.012760     -0.016196     -0.055847
      1.96917     -0.41377      4.86394        -0.010945      0.093492      0.014570
     -2.08603      1.06323     12.21756         0.023268      0.015622     -0.014029
     -5.85232     -1.32613      7.24078         0.001425      0.006747      0.002273
     -1.75497      5.94270      7.19092        -0.011501     -0.053181      0.083325
     -0.58625     -5.66609      8.23297        -0.005353      0.035661     -0.138461
      3.70117      0.90116      6.63810         0.010042      0.015091      0.082973
      4.54594      3.39373      6.99087         0.012926      0.010301     -0.000783
     -4.60413     -1.84017      8.15043        -0.007556      0.018440      0.027329
     -1.87166     -0.24898      8.20094        -0.000375      0.007585     -0.002666
     -1.86755     -0.30613     11.36342         0.001674      0.001022      0.000816
     -0.66884      5.03511      6.39219        -0.025104      0.017877      0.040739
     -0.60257      1.96099      6.47376         0.002936      0.006155      0.027318
     -0.56038      1.96578      3.34008         0.029918      0.003709     -0.014415
      0.73305     -1.93283      8.22137        -0.000608      0.009835     -0.032342
      0.75740     -1.94174     11.43878         0.008466      0.013672     -0.012742
      0.88015     -4.99770      8.30142         0.006186      0.018656     -0.046962
      2.09134      0.24416      3.41313        -0.000560      0.060565     -0.022958
      4.92850      1.87754      6.46801         0.010819      0.011092      0.021664
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45196590 eV

  ML energy  without entropy=     -320.45196590  ML energy(sigma->0) =     -320.45196590

      MLFF:  cpu time      0.0188: real time      0.0191
     LOOP+:  cpu time      0.0188: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.64870855 E(eV): -.32045197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      438  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80435   -12.04461   -13.95994     2.26790    -1.42864    -0.22463
  in kB     -27.48899   -23.98477   -27.79883     4.51613    -2.84489    -0.44732
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.489     -23.985     -27.799       4.516      -2.845      -0.447
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12750      0.23576      6.49275         0.009962      0.074277      0.059755
      0.30984     -3.98173      4.79658        -0.081672     -0.063945      0.000523
      1.04250     -2.78468      4.78877         0.013602     -0.123521     -0.023414
      0.32882     -2.00056      5.10978         0.037700      0.007802     -0.028740
      1.41230     -2.57887      3.76585         0.031934     -0.054054     -0.001118
      1.85697     -2.82246      5.53139        -0.009460     -0.053182      0.008703
     -5.02554     -1.75785      9.72019        -0.005680      0.031874      0.017651
     -4.20542     -3.37622      7.78834        -0.006225      0.012582      0.011289
     -3.34025     -0.86025      7.87485        -0.006136      0.011163      0.007685
     -1.75429      0.13284      9.79162         0.008121     -0.007948     -0.000300
     -1.74152      1.34762      2.42625         0.012815      0.007438     -0.003672
     -1.72339      1.12955      7.35164        -0.012517      0.015394      0.012234
     -1.03905      1.89259      4.89480         0.044809     -0.029508      0.001331
     -0.79701      3.52073      6.96718        -0.034760      0.002062     -0.007703
     -0.74192     -1.34198      7.78173        -0.008618     -0.002639     -0.006881
     -0.52522     -1.04345     11.90062         0.002176      0.001475     -0.001028
     -4.35448      1.99762      9.65913        -0.018128     -0.156242      0.024635
      0.73109     -3.49203      7.67789         0.024105      0.010258     -0.021934
      0.84612      5.56921      6.65790        -0.005146      0.003984      0.006472
      0.77543      1.10960      3.04639         0.011662      0.021853     -0.082417
      0.87882     -1.86771      9.83077         0.000189      0.002323     -0.012887
      0.87810      1.43453      6.71894        -0.000558      0.028238      0.086861
      1.47595     -4.91912      9.80269        -0.040260     -0.013315     -0.006846
      1.92492     -1.15585      7.51658        -0.012637     -0.015892     -0.055129
      1.96913     -0.41348      4.86398        -0.011220      0.092115      0.014358
     -2.08596      1.06328     12.21752         0.023285      0.015427     -0.013840
     -5.85232     -1.32610      7.24079         0.001391      0.006805      0.002267
     -1.75500      5.94254      7.19118        -0.011450     -0.052858      0.082461
     -0.58627     -5.66597      8.23254        -0.005379      0.035236     -0.137374
      3.70120      0.90121      6.63836         0.009828      0.015089      0.082529
      4.54598      3.39376      6.99087         0.012947      0.010361     -0.000864
     -4.60415     -1.84013      8.15048        -0.007701      0.018687      0.027362
     -1.87166     -0.24896      8.20093        -0.000475      0.007409     -0.002639
     -1.86755     -0.30613     11.36342         0.001780      0.000898      0.000850
     -0.66888      5.03514      6.39226        -0.024752      0.017621      0.040342
     -0.60256      1.96101      6.47381         0.002905      0.006029      0.027350
     -0.56033      1.96579      3.34006         0.029813      0.003876     -0.014392
      0.73305     -1.93281      8.22131        -0.000745      0.009834     -0.032201
      0.75741     -1.94171     11.43876         0.008579      0.013756     -0.012954
      0.88016     -4.99767      8.30134         0.006034      0.018414     -0.046954
      2.09134      0.24427      3.41309        -0.000704      0.059687     -0.022911
      4.92852      1.87756      6.46805         0.010586      0.011136      0.021537
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45259798 eV

  ML energy  without entropy=     -320.45259798  ML energy(sigma->0) =     -320.45259798

      MLFF:  cpu time      0.0126: real time      0.0278
     LOOP+:  cpu time      0.0126: real time      0.0278

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.65074808 E(eV): -.32045260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      439  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80309   -12.04929   -13.96503     2.26326    -1.42853    -0.22432
  in kB     -27.48649   -23.99409   -27.80896     4.50689    -2.84468    -0.44670
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.43 kB
  Total+kin.   -27.486     -23.994     -27.809       4.507      -2.845      -0.447
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12752      0.23589      6.49286         0.009607      0.073753      0.059541
      0.30949     -3.98199      4.79659        -0.079769     -0.064318      0.000068
      1.04255     -2.78519      4.78867         0.014002     -0.122806     -0.023510
      0.32945     -2.00042      5.10930         0.037142      0.007330     -0.028669
      1.41284     -2.57978      3.76583         0.031813     -0.053473     -0.001100
      1.85681     -2.82336      5.53154        -0.009323     -0.052299      0.008623
     -5.02556     -1.75775      9.72024        -0.005762      0.031917      0.017582
     -4.20544     -3.37618      7.78837        -0.006237      0.012694      0.011561
     -3.34027     -0.86022      7.87488        -0.006139      0.011130      0.007671
     -1.75427      0.13281      9.79162         0.007971     -0.007948     -0.000288
     -1.74148      1.34765      2.42624         0.012798      0.007518     -0.003767
     -1.72343      1.12960      7.35168        -0.012500      0.015190      0.012107
     -1.03891      1.89249      4.89481         0.045111     -0.029607      0.001377
     -0.79712      3.52073      6.96716        -0.034515      0.002018     -0.007730
     -0.74194     -1.34199      7.78171        -0.008557     -0.002532     -0.006839
     -0.52521     -1.04344     11.90062         0.002187      0.001383     -0.001077
     -4.35454      1.99713      9.65921        -0.018792     -0.154335      0.024692
      0.73116     -3.49200      7.67782         0.023985      0.010221     -0.021589
      0.84611      5.56922      6.65792        -0.005193      0.004157      0.006607
      0.77547      1.10967      3.04613         0.011642      0.021758     -0.081927
      0.87883     -1.86771      9.83073         0.000291      0.002424     -0.012889
      0.87810      1.43462      6.71921        -0.000510      0.028236      0.086574
      1.47583     -4.91916      9.80267        -0.040516     -0.013538     -0.006845
      1.92488     -1.15590      7.51640        -0.012512     -0.015586     -0.054412
      1.96910     -0.41318      4.86403        -0.011491      0.090764      0.014155
     -2.08589      1.06333     12.21747         0.023300      0.015236     -0.013652
     -5.85231     -1.32608      7.24079         0.001357      0.006866      0.002259
     -1.75504      5.94237      7.19144        -0.011401     -0.052529      0.081599
     -0.58628     -5.66586      8.23211        -0.005404      0.034805     -0.136283
      3.70123      0.90126      6.63862         0.009610      0.015084      0.082084
      4.54602      3.39380      6.99087         0.012969      0.010419     -0.000946
     -4.60416     -1.84010      8.15052        -0.007847      0.018931      0.027389
     -1.87166     -0.24895      8.20093        -0.000577      0.007236     -0.002611
     -1.86755     -0.30613     11.36342         0.001885      0.000777      0.000885
     -0.66893      5.03517      6.39233        -0.024405      0.017371      0.039946
     -0.60256      1.96102      6.47385         0.002880      0.005898      0.027379
     -0.56027      1.96580      3.34003         0.029713      0.004037     -0.014370
      0.73305     -1.93279      8.22125        -0.000875      0.009835     -0.032055
      0.75743     -1.94169     11.43873         0.008691      0.013838     -0.013161
      0.88017     -4.99764      8.30126         0.005873      0.018164     -0.046936
      2.09134      0.24437      3.41305        -0.000849      0.058808     -0.022853
      4.92854      1.87758      6.46809         0.010348      0.011173      0.021410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45322777 eV

  ML energy  without entropy=     -320.45322777  ML energy(sigma->0) =     -320.45322777

      MLFF:  cpu time      0.0144: real time      0.0172
     LOOP+:  cpu time      0.0144: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.65279473 E(eV): -.32045323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      440  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80183   -12.05399   -13.97013     2.25855    -1.42843    -0.22402
  in kB     -27.48398   -24.00346   -27.81913     4.49752    -2.84447    -0.44611
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.484     -24.003     -27.819       4.498      -2.844      -0.446
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12753      0.23603      6.49297         0.009253      0.073222      0.059301
      0.30914     -3.98226      4.79659        -0.077881     -0.064662     -0.000376
      1.04261     -2.78572      4.78857         0.014405     -0.122092     -0.023609
      0.33009     -2.00029      5.10881         0.036584      0.006857     -0.028597
      1.41338     -2.58069      3.76581         0.031687     -0.052904     -0.001087
      1.85665     -2.82426      5.53168        -0.009189     -0.051431      0.008546
     -5.02557     -1.75765      9.72030        -0.005844      0.031958      0.017513
     -4.20546     -3.37614      7.78841        -0.006248      0.012803      0.011831
     -3.34029     -0.86018      7.87490        -0.006142      0.011097      0.007656
     -1.75424      0.13279      9.79162         0.007821     -0.007946     -0.000276
     -1.74144      1.34767      2.42623         0.012779      0.007601     -0.003861
     -1.72347      1.12965      7.35172        -0.012483      0.014989      0.011979
     -1.03877      1.89240      4.89481         0.045404     -0.029703      0.001422
     -0.79723      3.52074      6.96713        -0.034267      0.001974     -0.007758
     -0.74197     -1.34200      7.78169        -0.008498     -0.002428     -0.006799
     -0.52520     -1.04344     11.90062         0.002198      0.001291     -0.001126
     -4.35460      1.99664      9.65928        -0.019430     -0.152421      0.024741
      0.73124     -3.49197      7.67775         0.023862      0.010182     -0.021249
      0.84609      5.56924      6.65794        -0.005237      0.004325      0.006742
      0.77550      1.10974      3.04587         0.011623      0.021661     -0.081434
      0.87883     -1.86770      9.83068         0.000393      0.002525     -0.012889
      0.87810      1.43471      6.71949        -0.000459      0.028229      0.086286
      1.47570     -4.91920      9.80265        -0.040762     -0.013758     -0.006843
      1.92484     -1.15595      7.51623        -0.012386     -0.015280     -0.053697
      1.96906     -0.41289      4.86407        -0.011758      0.089437      0.013960
     -2.08582      1.06338     12.21743         0.023311      0.015046     -0.013466
     -5.85231     -1.32606      7.24080         0.001323      0.006930      0.002250
     -1.75507      5.94220      7.19171        -0.011354     -0.052193      0.080739
     -0.58630     -5.66575      8.23168        -0.005431      0.034367     -0.135189
      3.70126      0.90130      6.63888         0.009390      0.015079      0.081637
      4.54606      3.39383      6.99086         0.012990      0.010475     -0.001028
     -4.60417     -1.84007      8.15057        -0.007995      0.019171      0.027412
     -1.87166     -0.24894      8.20092        -0.000678      0.007067     -0.002581
     -1.86755     -0.30612     11.36343         0.001987      0.000659      0.000920
     -0.66897      5.03520      6.39241        -0.024064      0.017127      0.039552
     -0.60255      1.96103      6.47390         0.002862      0.005762      0.027404
     -0.56022      1.96580      3.34001         0.029618      0.004191     -0.014348
      0.73305     -1.93277      8.22119        -0.000999      0.009836     -0.031903
      0.75744     -1.94166     11.43871         0.008803      0.013916     -0.013362
      0.88018     -4.99760      8.30117         0.005704      0.017905     -0.046909
      2.09134      0.24448      3.41300        -0.000996      0.057929     -0.022784
      4.92855      1.87760      6.46813         0.010103      0.011206      0.021282
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45385527 eV

  ML energy  without entropy=     -320.45385527  ML energy(sigma->0) =     -320.45385527

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.65484854 E(eV): -.32045386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      441  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80057   -12.05871   -13.97526     2.25377    -1.42832    -0.22374
  in kB     -27.48147   -24.01285   -27.82933     4.48800    -2.84426    -0.44555
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.44 kB
  Total+kin.   -27.481     -24.013     -27.829       4.488      -2.844      -0.446
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12755      0.23617      6.49308         0.008900      0.072683      0.059038
      0.30880     -3.98254      4.79659        -0.076009     -0.064979     -0.000810
      1.04267     -2.78624      4.78847         0.014812     -0.121379     -0.023711
      0.33072     -2.00017      5.10832         0.036027      0.006385     -0.028525
      1.41392     -2.58161      3.76580         0.031554     -0.052344     -0.001081
      1.85649     -2.82516      5.53183        -0.009057     -0.050577      0.008473
     -5.02559     -1.75755      9.72035        -0.005924      0.031998      0.017443
     -4.20548     -3.37610      7.78845        -0.006259      0.012910      0.012099
     -3.34031     -0.86015      7.87493        -0.006146      0.011065      0.007640
     -1.75422      0.13276      9.79162         0.007672     -0.007942     -0.000264
     -1.74140      1.34769      2.42622         0.012759      0.007687     -0.003953
     -1.72351      1.12970      7.35176        -0.012467      0.014790      0.011851
     -1.03863      1.89231      4.89482         0.045687     -0.029797      0.001465
     -0.79734      3.52075      6.96711        -0.034016      0.001930     -0.007785
     -0.74200     -1.34201      7.78167        -0.008440     -0.002326     -0.006761
     -0.52520     -1.04343     11.90061         0.002208      0.001200     -0.001177
     -4.35466      1.99614      9.65936        -0.020043     -0.150503      0.024782
      0.73132     -3.49194      7.67768         0.023736      0.010139     -0.020914
      0.84608      5.56925      6.65796        -0.005280      0.004489      0.006875
      0.77554      1.10981      3.04561         0.011607      0.021560     -0.080939
      0.87883     -1.86769      9.83064         0.000493      0.002627     -0.012886
      0.87809      1.43480      6.71977        -0.000406      0.028216      0.085998
      1.47557     -4.91925      9.80263        -0.040998     -0.013975     -0.006840
      1.92480     -1.15600      7.51605        -0.012258     -0.014973     -0.052985
      1.96903     -0.41260      4.86412        -0.012021      0.088134      0.013774
     -2.08574      1.06343     12.21738         0.023319      0.014860     -0.013280
     -5.85231     -1.32604      7.24081         0.001289      0.006997      0.002240
     -1.75511      5.94204      7.19197        -0.011310     -0.051851      0.079881
     -0.58632     -5.66564      8.23124        -0.005458      0.033923     -0.134093
      3.70129      0.90135      6.63914         0.009166      0.015072      0.081188
      4.54610      3.39386      6.99086         0.013011      0.010529     -0.001111
     -4.60419     -1.84003      8.15062        -0.008142      0.019407      0.027429
     -1.87166     -0.24892      8.20092        -0.000780      0.006901     -0.002549
     -1.86754     -0.30612     11.36343         0.002087      0.000545      0.000956
     -0.66902      5.03523      6.39248        -0.023727      0.016889      0.039158
     -0.60255      1.96104      6.47395         0.002852      0.005622      0.027426
     -0.56017      1.96581      3.33998         0.029528      0.004338     -0.014326
      0.73305     -1.93276      8.22114        -0.001117      0.009839     -0.031747
      0.75746     -1.94164     11.43869         0.008915      0.013991     -0.013559
      0.88019     -4.99757      8.30109         0.005526      0.017639     -0.046872
      2.09134      0.24459      3.41296        -0.001144      0.057051     -0.022704
      4.92857      1.87762      6.46817         0.009854      0.011232      0.021154
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45448044 eV

  ML energy  without entropy=     -320.45448044  ML energy(sigma->0) =     -320.45448044

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.65690953 E(eV): -.32045448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      442  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79931   -12.06344   -13.98040     2.24893    -1.42822    -0.22348
  in kB     -27.47895   -24.02228   -27.83958     4.47835    -2.84406    -0.44503
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.479     -24.022     -27.839       4.478      -2.844      -0.445
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12757      0.23632      6.49320         0.008549      0.072139      0.058751
      0.30847     -3.98282      4.79659        -0.074154     -0.065271     -0.001233
      1.04273     -2.78677      4.78837         0.015221     -0.120668     -0.023814
      0.33136     -2.00005      5.10782         0.035471      0.005914     -0.028452
      1.41447     -2.58253      3.76578         0.031416     -0.051795     -0.001080
      1.85633     -2.82605      5.53198        -0.008928     -0.049737      0.008403
     -5.02561     -1.75744      9.72041        -0.006004      0.032036      0.017372
     -4.20550     -3.37606      7.78849        -0.006268      0.013014      0.012366
     -3.34033     -0.86011      7.87495        -0.006151      0.011032      0.007623
     -1.75419      0.13274      9.79162         0.007522     -0.007936     -0.000251
     -1.74136      1.34772      2.42621         0.012737      0.007777     -0.004044
     -1.72355      1.12975      7.35180        -0.012452      0.014593      0.011723
     -1.03848      1.89221      4.89482         0.045960     -0.029890      0.001508
     -0.79745      3.52075      6.96708        -0.033762      0.001887     -0.007813
     -0.74202     -1.34202      7.78164        -0.008382     -0.002227     -0.006723
     -0.52519     -1.04343     11.90061         0.002218      0.001109     -0.001228
     -4.35472      1.99564      9.65944        -0.020633     -0.148581      0.024815
      0.73139     -3.49190      7.67761         0.023609      0.010093     -0.020584
      0.84606      5.56926      6.65798        -0.005321      0.004649      0.007008
      0.77558      1.10988      3.04534         0.011593      0.021457     -0.080441
      0.87883     -1.86768      9.83060         0.000592      0.002729     -0.012880
      0.87809      1.43489      6.72005        -0.000352      0.028199      0.085709
      1.47544     -4.91929      9.80260        -0.041224     -0.014188     -0.006836
      1.92476     -1.15605      7.51588        -0.012128     -0.014667     -0.052276
      1.96899     -0.41231      4.86417        -0.012281      0.086854      0.013594
     -2.08566      1.06348     12.21734         0.023325      0.014676     -0.013095
     -5.85230     -1.32602      7.24082         0.001255      0.007067      0.002228
     -1.75515      5.94187      7.19223        -0.011267     -0.051504      0.079026
     -0.58633     -5.66553      8.23080        -0.005485      0.033473     -0.132993
      3.70132      0.90140      6.63941         0.008940      0.015064      0.080738
      4.54614      3.39390      6.99086         0.013032      0.010581     -0.001193
     -4.60420     -1.84000      8.15067        -0.008290      0.019640      0.027442
     -1.87166     -0.24891      8.20091        -0.000883      0.006738     -0.002517
     -1.86754     -0.30612     11.36343         0.002185      0.000435      0.000994
     -0.66906      5.03526      6.39255        -0.023396      0.016657      0.038767
     -0.60254      1.96105      6.47401         0.002847      0.005478      0.027444
     -0.56011      1.96582      3.33995         0.029443      0.004478     -0.014305
      0.73305     -1.93274      8.22108        -0.001229      0.009841     -0.031587
      0.75748     -1.94161     11.43866         0.009026      0.014062     -0.013749
      0.88020     -4.99754      8.30100         0.005342      0.017366     -0.046826
      2.09134      0.24470      3.41292        -0.001293      0.056173     -0.022614
      4.92859      1.87764      6.46821         0.009600      0.011253      0.021024
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45510329 eV

  ML energy  without entropy=     -320.45510329  ML energy(sigma->0) =     -320.45510329

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.65897772 E(eV): -.32045510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      443  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79804   -12.06819   -13.98556     2.24402    -1.42812    -0.22324
  in kB     -27.47643   -24.03172   -27.84985     4.46858    -2.84385    -0.44454
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.45 kB
  Total+kin.   -27.476     -24.032     -27.850       4.469      -2.844      -0.445
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12759      0.23646      6.49331         0.008199      0.071588      0.058444
      0.30813     -3.98311      4.79658        -0.072315     -0.065538     -0.001646
      1.04280     -2.78731      4.78827         0.015633     -0.119956     -0.023920
      0.33199     -1.99994      5.10732         0.034917      0.005445     -0.028378
      1.41503     -2.58345      3.76576         0.031273     -0.051254     -0.001084
      1.85617     -2.82694      5.53213        -0.008801     -0.048910      0.008336
     -5.02563     -1.75734      9.72047        -0.006083      0.032071      0.017299
     -4.20552     -3.37602      7.78853        -0.006277      0.013115      0.012630
     -3.34035     -0.86008      7.87498        -0.006156      0.011000      0.007605
     -1.75416      0.13271      9.79162         0.007372     -0.007929     -0.000237
     -1.74131      1.34774      2.42619         0.012713      0.007869     -0.004134
     -1.72359      1.12980      7.35184        -0.012437      0.014398      0.011594
     -1.03833      1.89211      4.89483         0.046224     -0.029980      0.001549
     -0.79756      3.52076      6.96706        -0.033505      0.001844     -0.007841
     -0.74205     -1.34202      7.78162        -0.008325     -0.002129     -0.006686
     -0.52518     -1.04343     11.90061         0.002228      0.001019     -0.001280
     -4.35479      1.99515      9.65953        -0.021198     -0.146658      0.024841
      0.73147     -3.49187      7.67754         0.023478      0.010044     -0.020259
      0.84604      5.56928      6.65800        -0.005361      0.004804      0.007139
      0.77562      1.10995      3.04507         0.011581      0.021352     -0.079941
      0.87883     -1.86767      9.83056         0.000690      0.002831     -0.012872
      0.87809      1.43499      6.72033        -0.000295      0.028176      0.085420
      1.47530     -4.91934      9.80258        -0.041440     -0.014397     -0.006830
      1.92472     -1.15610      7.51570        -0.011998     -0.014360     -0.051569
      1.96895     -0.41202      4.86421        -0.012537      0.085597      0.013421
     -2.08559      1.06353     12.21730         0.023326      0.014495     -0.012911
     -5.85230     -1.32599      7.24082         0.001222      0.007140      0.002215
     -1.75519      5.94169      7.19249        -0.011226     -0.051151      0.078174
     -0.58635     -5.66542      8.23036        -0.005512      0.033017     -0.131891
      3.70135      0.90145      6.63968         0.008711      0.015055      0.080287
      4.54619      3.39393      6.99085         0.013053      0.010631     -0.001277
     -4.60422     -1.83996      8.15073        -0.008439      0.019869      0.027450
     -1.87166     -0.24890      8.20091        -0.000986      0.006579     -0.002484
     -1.86753     -0.30612     11.36343         0.002280      0.000327      0.001032
     -0.66911      5.03530      6.39263        -0.023070      0.016430      0.038377
     -0.60253      1.96106      6.47406         0.002850      0.005329      0.027459
     -0.56005      1.96583      3.33993         0.029362      0.004611     -0.014283
      0.73305     -1.93272      8.22102        -0.001336      0.009844     -0.031422
      0.75749     -1.94158     11.43864         0.009137      0.014131     -0.013934
      0.88021     -4.99750      8.30091         0.005150      0.017086     -0.046771
      2.09133      0.24480      3.41288        -0.001444      0.055296     -0.022516
      4.92861      1.87767      6.46825         0.009340      0.011269      0.020894
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45572379 eV

  ML energy  without entropy=     -320.45572379  ML energy(sigma->0) =     -320.45572379

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.66105314 E(eV): -.32045572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      444  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79676   -12.07294   -13.99073     2.23905    -1.42802    -0.22301
  in kB     -27.47388   -24.04119   -27.86015     4.45868    -2.84365    -0.44409
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.474     -24.041     -27.860       4.459      -2.844      -0.444
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12761      0.23660      6.49343         0.007850      0.071032      0.058116
      0.30780     -3.98340      4.79658        -0.070493     -0.065781     -0.002049
      1.04286     -2.78784      4.78816         0.016048     -0.119244     -0.024027
      0.33263     -1.99983      5.10681         0.034365      0.004979     -0.028304
      1.41559     -2.58437      3.76574         0.031127     -0.050723     -0.001093
      1.85601     -2.82783      5.53228        -0.008675     -0.048096      0.008271
     -5.02565     -1.75723      9.72053        -0.006161      0.032106      0.017226
     -4.20554     -3.37597      7.78857        -0.006285      0.013214      0.012893
     -3.34037     -0.86004      7.87500        -0.006162      0.010968      0.007586
     -1.75414      0.13269      9.79162         0.007223     -0.007920     -0.000223
     -1.74127      1.34777      2.42618         0.012687      0.007965     -0.004222
     -1.72364      1.12984      7.35188        -0.012422      0.014206      0.011466
     -1.03817      1.89201      4.89483         0.046479     -0.030069      0.001588
     -0.79767      3.52077      6.96703        -0.033246      0.001801     -0.007870
     -0.74208     -1.34203      7.78160        -0.008269     -0.002034     -0.006650
     -0.52517     -1.04342     11.90060         0.002237      0.000930     -0.001333
     -4.35486      1.99465      9.65961        -0.021742     -0.144735      0.024858
      0.73155     -3.49184      7.67747         0.023346      0.009992     -0.019938
      0.84602      5.56929      6.65803        -0.005399      0.004955      0.007269
      0.77566      1.11002      3.04480         0.011570      0.021243     -0.079437
      0.87883     -1.86767      9.83052         0.000786      0.002934     -0.012861
      0.87809      1.43508      6.72062        -0.000236      0.028148      0.085130
      1.47516     -4.91939      9.80256        -0.041647     -0.014604     -0.006824
      1.92468     -1.15615      7.51553        -0.011866     -0.014054     -0.050866
      1.96891     -0.41173      4.86426        -0.012789      0.084361      0.013254
     -2.08551      1.06357     12.21725         0.023325      0.014317     -0.012728
     -5.85229     -1.32597      7.24083         0.001189      0.007216      0.002200
     -1.75522      5.94152      7.19276        -0.011186     -0.050792      0.077324
     -0.58637     -5.66530      8.22991        -0.005539      0.032555     -0.130786
      3.70138      0.90150      6.63995         0.008480      0.015044      0.079833
      4.54623      3.39397      6.99085         0.013073      0.010679     -0.001360
     -4.60424     -1.83992      8.15078        -0.008588      0.020094      0.027454
     -1.87167     -0.24888      8.20090        -0.001089      0.006423     -0.002449
     -1.86753     -0.30612     11.36343         0.002373      0.000224      0.001072
     -0.66915      5.03533      6.39270        -0.022749      0.016210      0.037988
     -0.60253      1.96107      6.47411         0.002859      0.005177      0.027470
     -0.56000      1.96584      3.33990         0.029284      0.004739     -0.014261
      0.73304     -1.93270      8.22096        -0.001437      0.009847     -0.031254
      0.75751     -1.94156     11.43861         0.009247      0.014197     -0.014114
      0.88022     -4.99747      8.30082         0.004951      0.016799     -0.046706
      2.09133      0.24491      3.41283        -0.001596      0.054420     -0.022410
      4.92863      1.87769      6.46829         0.009076      0.011279      0.020764
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45634193 eV

  ML energy  without entropy=     -320.45634193  ML energy(sigma->0) =     -320.45634193

      MLFF:  cpu time      0.0098: real time      0.0150
     LOOP+:  cpu time      0.0098: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.66313583 E(eV): -.32045634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      445  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79548   -12.07767   -13.99592     2.23403    -1.42791    -0.22280
  in kB     -27.47133   -24.05061   -27.87047     4.44868    -2.84343    -0.44368
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.46 kB
  Total+kin.   -27.471     -24.050     -27.870       4.449      -2.843      -0.444
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12762      0.23675      6.49355         0.007503      0.070470      0.057770
      0.30747     -3.98369      4.79657        -0.068687     -0.065998     -0.002441
      1.04294     -2.78839      4.78805         0.016464     -0.118532     -0.024135
      0.33326     -1.99973      5.10630         0.033816      0.004517     -0.028229
      1.41616     -2.58530      3.76572         0.030976     -0.050200     -0.001106
      1.85585     -2.82871      5.53243        -0.008550     -0.047295      0.008208
     -5.02567     -1.75712      9.72059        -0.006238      0.032138      0.017152
     -4.20556     -3.37593      7.78861        -0.006293      0.013309      0.013154
     -3.34039     -0.86000      7.87503        -0.006169      0.010936      0.007567
     -1.75411      0.13266      9.79161         0.007073     -0.007910     -0.000208
     -1.74123      1.34780      2.42617         0.012659      0.008062     -0.004308
     -1.72368      1.12989      7.35191        -0.012408      0.014015      0.011337
     -1.03802      1.89191      4.89484         0.046724     -0.030155      0.001627
     -0.79779      3.52077      6.96700        -0.032983      0.001759     -0.007899
     -0.74211     -1.34204      7.78158        -0.008214     -0.001941     -0.006614
     -0.52517     -1.04342     11.90060         0.002246      0.000841     -0.001386
     -4.35493      1.99415      9.65969        -0.022264     -0.142811      0.024868
      0.73163     -3.49180      7.67740         0.023211      0.009937     -0.019621
      0.84601      5.56931      6.65805        -0.005435      0.005101      0.007399
      0.77570      1.11010      3.04453         0.011560      0.021133     -0.078932
      0.87883     -1.86766      9.83047         0.000882      0.003037     -0.012847
      0.87809      1.43518      6.72091        -0.000175      0.028115      0.084839
      1.47502     -4.91944      9.80253        -0.041844     -0.014807     -0.006816
      1.92464     -1.15619      7.51535        -0.011734     -0.013748     -0.050165
      1.96886     -0.41144      4.86430        -0.013038      0.083147      0.013093
     -2.08543      1.06362     12.21721         0.023320      0.014141     -0.012546
     -5.85229     -1.32595      7.24084         0.001156      0.007294      0.002185
     -1.75526      5.94135      7.19302        -0.011149     -0.050429      0.076477
     -0.58639     -5.66519      8.22946        -0.005566      0.032087     -0.129678
      3.70141      0.90155      6.64022         0.008246      0.015033      0.079378
      4.54627      3.39400      6.99085         0.013094      0.010725     -0.001443
     -4.60425     -1.83989      8.15083        -0.008736      0.020315      0.027452
     -1.87167     -0.24887      8.20090        -0.001192      0.006270     -0.002414
     -1.86753     -0.30612     11.36344         0.002464      0.000124      0.001112
     -0.66919      5.03536      6.39277        -0.022433      0.015995      0.037601
     -0.60252      1.96108      6.47416         0.002874      0.005021      0.027477
     -0.55994      1.96584      3.33987         0.029211      0.004857     -0.014239
      0.73304     -1.93268      8.22090        -0.001532      0.009851     -0.031082
      0.75753     -1.94153     11.43858         0.009355      0.014259     -0.014288
      0.88023     -4.99744      8.30073         0.004746      0.016506     -0.046633
      2.09133      0.24502      3.41279        -0.001750      0.053546     -0.022297
      4.92865      1.87771      6.46833         0.008808      0.011284      0.020633
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45695770 eV

  ML energy  without entropy=     -320.45695770  ML energy(sigma->0) =     -320.45695770

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.66522579 E(eV): -.32045696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      446  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79418   -12.08243   -14.00111     2.22894    -1.42780    -0.22262
  in kB     -27.46875   -24.06009   -27.88081     4.43856    -2.84323    -0.44330
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.47 kB
  Total+kin.   -27.469     -24.060     -27.881       4.439      -2.843      -0.443
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12764      0.23689      6.49367         0.007157      0.069903      0.057405
      0.30715     -3.98399      4.79656        -0.066900     -0.066196     -0.002823
      1.04301     -2.78893      4.78794         0.016882     -0.117818     -0.024244
      0.33389     -1.99964      5.10578         0.033271      0.004059     -0.028154
      1.41673     -2.58623      3.76570         0.030823     -0.049685     -0.001124
      1.85570     -2.82960      5.53258        -0.008426     -0.046505      0.008146
     -5.02569     -1.75701      9.72065        -0.006314      0.032169      0.017077
     -4.20558     -3.37588      7.78865        -0.006299      0.013402      0.013412
     -3.34041     -0.85996      7.87505        -0.006176      0.010904      0.007546
     -1.75409      0.13263      9.79161         0.006924     -0.007898     -0.000193
     -1.74118      1.34782      2.42615         0.012630      0.008163     -0.004393
     -1.72372      1.12994      7.35195        -0.012394      0.013827      0.011208
     -1.03786      1.89180      4.89484         0.046960     -0.030239      0.001664
     -0.79790      3.52078      6.96698        -0.032719      0.001717     -0.007928
     -0.74214     -1.34205      7.78155        -0.008159     -0.001850     -0.006580
     -0.52516     -1.04342     11.90059         0.002254      0.000753     -0.001440
     -4.35500      1.99365      9.65978        -0.022764     -0.140890      0.024870
      0.73171     -3.49177      7.67734         0.023074      0.009879     -0.019309
      0.84599      5.56933      6.65808        -0.005470      0.005243      0.007527
      0.77574      1.11017      3.04426         0.011552      0.021021     -0.078424
      0.87884     -1.86765      9.83043         0.000976      0.003141     -0.012831
      0.87809      1.43527      6.72120        -0.000113      0.028077      0.084547
      1.47488     -4.91949      9.80251        -0.042031     -0.015006     -0.006808
      1.92460     -1.15624      7.51518        -0.011600     -0.013443     -0.049468
      1.96882     -0.41115      4.86435        -0.013283      0.081954      0.012937
     -2.08535      1.06367     12.21716         0.023311      0.013968     -0.012366
     -5.85228     -1.32592      7.24085         0.001123      0.007375      0.002167
     -1.75530      5.94117      7.19329        -0.011112     -0.050062      0.075633
     -0.58641     -5.66508      8.22901        -0.005592      0.031614     -0.128568
      3.70144      0.90160      6.64049         0.008010      0.015020      0.078920
      4.54632      3.39404      6.99084         0.013113      0.010768     -0.001527
     -4.60427     -1.83985      8.15089        -0.008885      0.020532      0.027447
     -1.87167     -0.24886      8.20089        -0.001295      0.006121     -0.002378
     -1.86752     -0.30612     11.36344         0.002552      0.000027      0.001154
     -0.66924      5.03539      6.39285        -0.022122      0.015785      0.037217
     -0.60252      1.96109      6.47422         0.002895      0.004862      0.027480
     -0.55988      1.96585      3.33984         0.029140      0.004972     -0.014216
      0.73304     -1.93266      8.22083        -0.001622      0.009854     -0.030906
      0.75755     -1.94150     11.43855         0.009463      0.014319     -0.014456
      0.88024     -4.99740      8.30064         0.004534      0.016208     -0.046550
      2.09133      0.24512      3.41275        -0.001905      0.052673     -0.022176
      4.92867      1.87773      6.46837         0.008536      0.011283      0.020501
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45757110 eV

  ML energy  without entropy=     -320.45757110  ML energy(sigma->0) =     -320.45757110

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.66732306 E(eV): -.32045757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      447  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79288   -12.08719   -14.00631     2.22381    -1.42770    -0.22245
  in kB     -27.46616   -24.06957   -27.89117     4.42833    -2.84302    -0.44296
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.466     -24.069     -27.891       4.428      -2.843      -0.443
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12765      0.23704      6.49379         0.006813      0.069331      0.057025
      0.30683     -3.98430      4.79655        -0.065131     -0.066373     -0.003196
      1.04309     -2.78949      4.78783         0.017301     -0.117103     -0.024354
      0.33452     -1.99956      5.10525         0.032730      0.003605     -0.028079
      1.41730     -2.58717      3.76568         0.030667     -0.049178     -0.001144
      1.85554     -2.83048      5.53274        -0.008303     -0.045727      0.008086
     -5.02572     -1.75690      9.72071        -0.006390      0.032198      0.017000
     -4.20560     -3.37584      7.78870        -0.006305      0.013492      0.013669
     -3.34044     -0.85992      7.87508        -0.006184      0.010873      0.007525
     -1.75407      0.13260      9.79161         0.006775     -0.007884     -0.000177
     -1.74114      1.34785      2.42614         0.012599      0.008267     -0.004476
     -1.72376      1.12999      7.35199        -0.012380      0.013642      0.011079
     -1.03769      1.89170      4.89485         0.047186     -0.030322      0.001701
     -0.79802      3.52078      6.96695        -0.032451      0.001676     -0.007959
     -0.74217     -1.34205      7.78153        -0.008105     -0.001761     -0.006545
     -0.52515     -1.04341     11.90059         0.002262      0.000666     -0.001494
     -4.35508      1.99315      9.65987        -0.023244     -0.138973      0.024865
      0.73179     -3.49173      7.67727         0.022934      0.009819     -0.019001
      0.84597      5.56934      6.65810        -0.005503      0.005381      0.007653
      0.77578      1.11024      3.04398         0.011544      0.020906     -0.077913
      0.87884     -1.86764      9.83038         0.001069      0.003244     -0.012813
      0.87809      1.43537      6.72150        -0.000049      0.028034      0.084254
      1.47473     -4.91954      9.80249        -0.042208     -0.015203     -0.006797
      1.92456     -1.15629      7.51500        -0.011466     -0.013138     -0.048774
      1.96877     -0.41086      4.86439        -0.013525      0.080781      0.012786
     -2.08527      1.06372     12.21712         0.023298      0.013798     -0.012186
     -5.85228     -1.32590      7.24085         0.001091      0.007458      0.002149
     -1.75534      5.94100      7.19356        -0.011078     -0.049691      0.074793
     -0.58643     -5.66497      8.22856        -0.005617      0.031135     -0.127454
      3.70147      0.90166      6.64077         0.007772      0.015006      0.078461
      4.54636      3.39408      6.99084         0.013133      0.010810     -0.001611
     -4.60429     -1.83981      8.15094        -0.009034      0.020745      0.027436
     -1.87167     -0.24885      8.20089        -0.001398      0.005975     -0.002341
     -1.86752     -0.30612     11.36344         0.002637     -0.000066      0.001196
     -0.66928      5.03542      6.39292        -0.021816      0.015582      0.036833
     -0.60251      1.96110      6.47427         0.002922      0.004699      0.027480
     -0.55983      1.96586      3.33981         0.029073      0.005081     -0.014193
      0.73304     -1.93264      8.22077        -0.001707      0.009857     -0.030727
      0.75757     -1.94147     11.43853         0.009569      0.014375     -0.014618
      0.88025     -4.99737      8.30055         0.004316      0.015905     -0.046458
      2.09132      0.24523      3.41270        -0.002061      0.051803     -0.022050
      4.92868      1.87775      6.46841         0.008260      0.011277      0.020369
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45818210 eV

  ML energy  without entropy=     -320.45818210  ML energy(sigma->0) =     -320.45818210

      MLFF:  cpu time      0.0098: real time      0.0177
     LOOP+:  cpu time      0.0098: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.66942766 E(eV): -.32045818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      448  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79156   -12.09195   -14.01153     2.21862    -1.42759    -0.22230
  in kB     -27.46354   -24.07905   -27.90155     4.41800    -2.84280    -0.44266
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.48 kB
  Total+kin.   -27.463     -24.079     -27.901       4.418      -2.843      -0.443
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12767      0.23718      6.49391         0.006471      0.068754      0.056629
      0.30652     -3.98461      4.79654        -0.063379     -0.066528     -0.003559
      1.04317     -2.79004      4.78772         0.017721     -0.116387     -0.024464
      0.33515     -1.99948      5.10472         0.032193      0.003158     -0.028002
      1.41789     -2.58811      3.76566         0.030508     -0.048678     -0.001168
      1.85538     -2.83136      5.53289        -0.008180     -0.044960      0.008027
     -5.02574     -1.75678      9.72077        -0.006464      0.032225      0.016923
     -4.20563     -3.37579      7.78875        -0.006309      0.013578      0.013923
     -3.34046     -0.85989      7.87511        -0.006192      0.010841      0.007503
     -1.75404      0.13258      9.79161         0.006626     -0.007869     -0.000161
     -1.74110      1.34788      2.42612         0.012566      0.008372     -0.004557
     -1.72381      1.13004      7.35203        -0.012365      0.013459      0.010949
     -1.03753      1.89159      4.89485         0.047403     -0.030402      0.001736
     -0.79813      3.52079      6.96692        -0.032181      0.001635     -0.007989
     -0.74220     -1.34206      7.78151        -0.008051     -0.001675     -0.006512
     -0.52514     -1.04341     11.90058         0.002269      0.000580     -0.001549
     -4.35516      1.99266      9.65995        -0.023704     -0.137059      0.024852
      0.73187     -3.49170      7.67720         0.022791      0.009756     -0.018697
      0.84595      5.56936      6.65813        -0.005534      0.005515      0.007779
      0.77582      1.11032      3.04371         0.011538      0.020789     -0.077400
      0.87884     -1.86762      9.83034         0.001161      0.003348     -0.012793
      0.87809      1.43547      6.72180         0.000016      0.027986      0.083960
      1.47458     -4.91959      9.80246        -0.042376     -0.015396     -0.006786
      1.92452     -1.15634      7.51483        -0.011331     -0.012835     -0.048085
      1.96873     -0.41057      4.86444        -0.013763      0.079627      0.012639
     -2.08519      1.06377     12.21708         0.023282      0.013630     -0.012008
     -5.85228     -1.32587      7.24086         0.001059      0.007544      0.002130
     -1.75538      5.94082      7.19383        -0.011045     -0.049316      0.073955
     -0.58645     -5.66486      8.22810        -0.005642      0.030651     -0.126339
      3.70150      0.90171      6.64105         0.007532      0.014990      0.078000
      4.54641      3.39411      6.99083         0.013151      0.010850     -0.001695
     -4.60430     -1.83976      8.15100        -0.009182      0.020953      0.027421
     -1.87168     -0.24883      8.20088        -0.001500      0.005831     -0.002303
     -1.86751     -0.30612     11.36344         0.002719     -0.000156      0.001240
     -0.66933      5.03546      6.39300        -0.021516      0.015384      0.036452
     -0.60251      1.96111      6.47433         0.002955      0.004534      0.027475
     -0.55977      1.96587      3.33979         0.029009      0.005184     -0.014169
      0.73303     -1.93262      8.22071        -0.001786      0.009859     -0.030545
      0.75758     -1.94145     11.43850         0.009674      0.014428     -0.014774
      0.88026     -4.99734      8.30045         0.004093      0.015597     -0.046357
      2.09132      0.24534      3.41266        -0.002218      0.050935     -0.021917
      4.92870      1.87778      6.46845         0.007981      0.011267      0.020237
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45879071 eV

  ML energy  without entropy=     -320.45879071  ML energy(sigma->0) =     -320.45879071

      MLFF:  cpu time      0.0098: real time      0.0142
     LOOP+:  cpu time      0.0098: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.67153964 E(eV): -.32045879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      449  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79024   -12.09671   -14.01674     2.21339    -1.42748    -0.22217
  in kB     -27.46089   -24.08853   -27.91195     4.40758    -2.84258    -0.44240
  external pressure =      -26.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.49 kB
  Total+kin.   -27.461     -24.088     -27.912       4.408      -2.843      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12768      0.23733      6.49403         0.006131      0.068173      0.056218
      0.30620     -3.98493      4.79652        -0.061646     -0.066663     -0.003913
      1.04325     -2.79060      4.78760         0.018142     -0.115669     -0.024574
      0.33578     -1.99941      5.10418         0.031661      0.002715     -0.027926
      1.41847     -2.58905      3.76563         0.030348     -0.048185     -0.001195
      1.85522     -2.83223      5.53304        -0.008058     -0.044204      0.007968
     -5.02576     -1.75667      9.72083        -0.006538      0.032251      0.016845
     -4.20565     -3.37574      7.78880        -0.006313      0.013662      0.014174
     -3.34048     -0.85985      7.87513        -0.006201      0.010811      0.007480
     -1.75402      0.13255      9.79161         0.006478     -0.007851     -0.000144
     -1.74105      1.34791      2.42610         0.012531      0.008480     -0.004637
     -1.72385      1.13009      7.35207        -0.012351      0.013277      0.010820
     -1.03736      1.89148      4.89486         0.047610     -0.030481      0.001771
     -0.79825      3.52080      6.96689        -0.031909      0.001595     -0.008021
     -0.74222     -1.34207      7.78148        -0.007998     -0.001590     -0.006478
     -0.52513     -1.04341     11.90058         0.002276      0.000495     -0.001604
     -4.35524      1.99216      9.66004        -0.024145     -0.135151      0.024831
      0.73196     -3.49166      7.67713         0.022646      0.009690     -0.018397
      0.84593      5.56938      6.65816        -0.005564      0.005644      0.007903
      0.77586      1.11039      3.04343         0.011531      0.020670     -0.076885
      0.87885     -1.86761      9.83029         0.001251      0.003451     -0.012770
      0.87809      1.43557      6.72210         0.000082      0.027932      0.083664
      1.47443     -4.91965      9.80244        -0.042534     -0.015585     -0.006773
      1.92448     -1.15639      7.51465        -0.011195     -0.012532     -0.047398
      1.96868     -0.41028      4.86448        -0.013998      0.078493      0.012497
     -2.08510      1.06382     12.21703         0.023261      0.013464     -0.011831
     -5.85227     -1.32584      7.24087         0.001027      0.007632      0.002109
     -1.75542      5.94064      7.19409        -0.011013     -0.048937      0.073121
     -0.58647     -5.66474      8.22765        -0.005666      0.030162     -0.125221
      3.70153      0.90176      6.64133         0.007291      0.014974      0.077537
      4.54646      3.39415      6.99082         0.013170      0.010887     -0.001778
     -4.60432     -1.83972      8.15105        -0.009329      0.021157      0.027402
     -1.87168     -0.24882      8.20088        -0.001603      0.005691     -0.002265
     -1.86751     -0.30612     11.36344         0.002799     -0.000242      0.001284
     -0.66937      5.03549      6.39307        -0.021220      0.015191      0.036073
     -0.60250      1.96112      6.47438         0.002993      0.004365      0.027467
     -0.55971      1.96588      3.33976         0.028947      0.005281     -0.014144
      0.73303     -1.93260      8.22065        -0.001860      0.009861     -0.030360
      0.75760     -1.94142     11.43847         0.009778      0.014479     -0.014925
      0.88027     -4.99731      8.30036         0.003864      0.015284     -0.046247
      2.09131      0.24544      3.41261        -0.002376      0.050070     -0.021780
      4.92872      1.87780      6.46849         0.007699      0.011251      0.020104
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.45939690 eV

  ML energy  without entropy=     -320.45939690  ML energy(sigma->0) =     -320.45939690

      MLFF:  cpu time      0.0102: real time      0.0195
     LOOP+:  cpu time      0.0102: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.67365900 E(eV): -.32045940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      450  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78889   -12.10146   -14.02197     2.20810    -1.42736    -0.22206
  in kB     -27.45822   -24.09799   -27.92235     4.39706    -2.84235    -0.44219
  external pressure =      -26.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.49 kB
  Total+kin.   -27.458     -24.098     -27.922       4.397      -2.842      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12770      0.23748      6.49415         0.005793      0.067587      0.055794
      0.30590     -3.98525      4.79650        -0.059931     -0.066778     -0.004257
      1.04333     -2.79116      4.78748         0.018562     -0.114949     -0.024684
      0.33640     -1.99935      5.10364         0.031134      0.002280     -0.027849
      1.41907     -2.58999      3.76561         0.030186     -0.047699     -0.001225
      1.85506     -2.83310      5.53320        -0.007936     -0.043458      0.007910
     -5.02578     -1.75655      9.72089        -0.006611      0.032275      0.016766
     -4.20567     -3.37569      7.78885        -0.006316      0.013743      0.014423
     -3.34050     -0.85981      7.87516        -0.006210      0.010780      0.007456
     -1.75399      0.13252      9.79161         0.006329     -0.007832     -0.000127
     -1.74100      1.34794      2.42609         0.012495      0.008590     -0.004715
     -1.72390      1.13014      7.35211        -0.012337      0.013099      0.010691
     -1.03719      1.89137      4.89486         0.047808     -0.030557      0.001804
     -0.79837      3.52080      6.96686        -0.031634      0.001555     -0.008053
     -0.74225     -1.34207      7.78146        -0.007945     -0.001508     -0.006445
     -0.52513     -1.04341     11.90057         0.002281      0.000411     -0.001660
     -4.35533      1.99166      9.66013        -0.024567     -0.133249      0.024803
      0.73204     -3.49163      7.67706         0.022499      0.009621     -0.018101
      0.84591      5.56940      6.65818        -0.005593      0.005770      0.008026
      0.77590      1.11047      3.04314         0.011526      0.020550     -0.076368
      0.87885     -1.86760      9.83024         0.001341      0.003555     -0.012745
      0.87809      1.43567      6.72240         0.000150      0.027874      0.083368
      1.47428     -4.91970      9.80241        -0.042683     -0.015772     -0.006760
      1.92444     -1.15643      7.51448        -0.011059     -0.012232     -0.046716
      1.96863     -0.40999      4.86453        -0.014230      0.077377      0.012358
     -2.08502      1.06387     12.21699         0.023237      0.013301     -0.011655
     -5.85227     -1.32582      7.24088         0.000996      0.007723      0.002087
     -1.75546      5.94046      7.19436        -0.010983     -0.048555      0.072290
     -0.58649     -5.66463      8.22719        -0.005689      0.029667     -0.124100
      3.70155      0.90182      6.64162         0.007048      0.014957      0.077072
      4.54651      3.39419      6.99082         0.013187      0.010922     -0.001862
     -4.60434     -1.83968      8.15111        -0.009476      0.021357      0.027378
     -1.87168     -0.24881      8.20087        -0.001704      0.005554     -0.002227
     -1.86750     -0.30612     11.36345         0.002876     -0.000325      0.001330
     -0.66942      5.03552      6.39315        -0.020929      0.015004      0.035695
     -0.60249      1.96113      6.47444         0.003037      0.004195      0.027455
     -0.55965      1.96589      3.33973         0.028887      0.005373     -0.014118
      0.73302     -1.93258      8.22058        -0.001930      0.009862     -0.030172
      0.75762     -1.94139     11.43844         0.009880      0.014527     -0.015070
      0.88028     -4.99727      8.30026         0.003630      0.014968     -0.046128
      2.09131      0.24555      3.41257        -0.002536      0.049209     -0.021638
      4.92873      1.87782      6.46853         0.007414      0.011231      0.019970
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46000068 eV

  ML energy  without entropy=     -320.46000068  ML energy(sigma->0) =     -320.46000068

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.67578579 E(eV): -.32046000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      451  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78754   -12.10621   -14.02720     2.20277    -1.42725    -0.22197
  in kB     -27.45552   -24.10744   -27.93276     4.38645    -2.84212    -0.44201
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -27.455     -24.107     -27.933       4.386      -2.842      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12771      0.23763      6.49427         0.005458      0.066998      0.055358
      0.30559     -3.98558      4.79648        -0.058235     -0.066874     -0.004591
      1.04342     -2.79173      4.78736         0.018983     -0.114227     -0.024794
      0.33702     -1.99930      5.10309         0.030613      0.001851     -0.027771
      1.41966     -2.59094      3.76559         0.030023     -0.047220     -0.001258
      1.85490     -2.83397      5.53336        -0.007813     -0.042723      0.007852
     -5.02581     -1.75643      9.72095        -0.006683      0.032298      0.016685
     -4.20569     -3.37564      7.78890        -0.006318      0.013821      0.014669
     -3.34053     -0.85977      7.87519        -0.006220      0.010750      0.007431
     -1.75397      0.13249      9.79161         0.006181     -0.007812     -0.000110
     -1.74096      1.34797      2.42607         0.012457      0.008702     -0.004791
     -1.72394      1.13019      7.35215        -0.012322      0.012922      0.010562
     -1.03701      1.89126      4.89487         0.047997     -0.030632      0.001836
     -0.79848      3.52081      6.96683        -0.031357      0.001515     -0.008086
     -0.74228     -1.34208      7.78144        -0.007892     -0.001428     -0.006412
     -0.52512     -1.04340     11.90057         0.002286      0.000328     -0.001716
     -4.35542      1.99116      9.66023        -0.024970     -0.131354      0.024767
      0.73212     -3.49159      7.67700         0.022349      0.009550     -0.017809
      0.84589      5.56942      6.65821        -0.005620      0.005891      0.008147
      0.77594      1.11054      3.04286         0.011520      0.020428     -0.075849
      0.87886     -1.86759      9.83020         0.001430      0.003659     -0.012718
      0.87809      1.43578      6.72271         0.000218      0.027810      0.083071
      1.47412     -4.91976      9.80239        -0.042822     -0.015955     -0.006744
      1.92440     -1.15648      7.51430        -0.010922     -0.011932     -0.046038
      1.96858     -0.40970      4.86458        -0.014458      0.076280      0.012223
     -2.08493      1.06392     12.21695         0.023208      0.013141     -0.011480
     -5.85227     -1.32579      7.24088         0.000965      0.007815      0.002064
     -1.75550      5.94028      7.19463        -0.010954     -0.048171      0.071463
     -0.58651     -5.66452      8.22673        -0.005711      0.029169     -0.122978
      3.70158      0.90187      6.64190         0.006803      0.014938      0.076605
      4.54655      3.39423      6.99081         0.013204      0.010955     -0.001946
     -4.60436     -1.83963      8.15117        -0.009622      0.021552      0.027350
     -1.87168     -0.24880      8.20087        -0.001806      0.005421     -0.002188
     -1.86749     -0.30612     11.36345         0.002950     -0.000405      0.001376
     -0.66946      5.03555      6.39323        -0.020643      0.014822      0.035319
     -0.60249      1.96114      6.47450         0.003086      0.004022      0.027439
     -0.55959      1.96591      3.33970         0.028830      0.005459     -0.014092
      0.73302     -1.93256      8.22052        -0.001994      0.009862     -0.029981
      0.75764     -1.94136     11.43841         0.009980      0.014571     -0.015208
      0.88029     -4.99724      8.30017         0.003392      0.014647     -0.046000
      2.09130      0.24565      3.41252        -0.002696      0.048351     -0.021493
      4.92875      1.87785      6.46858         0.007126      0.011205      0.019836
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46060203 eV

  ML energy  without entropy=     -320.46060203  ML energy(sigma->0) =     -320.46060203

      MLFF:  cpu time      0.0102: real time      0.0231
     LOOP+:  cpu time      0.0102: real time      0.0231

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.67792002 E(eV): -.32046060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      452  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78617   -12.11095   -14.03243     2.19740    -1.42713    -0.22190
  in kB     -27.45279   -24.11688   -27.94317     4.37575    -2.84188    -0.44187
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.50 kB
  Total+kin.   -27.453     -24.117     -27.943       4.376      -2.842      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12772      0.23778      6.49440         0.005124      0.066405      0.054911
      0.30530     -3.98591      4.79646        -0.056558     -0.066951     -0.004917
      1.04352     -2.79231      4.78724         0.019404     -0.113502     -0.024903
      0.33764     -1.99925      5.10253         0.030098      0.001429     -0.027693
      1.42026     -2.59189      3.76556         0.029859     -0.046746     -0.001292
      1.85474     -2.83484      5.53351        -0.007691     -0.041997      0.007794
     -5.02583     -1.75631      9.72101        -0.006755      0.032319      0.016604
     -4.20572     -3.37559      7.78895        -0.006319      0.013896      0.014913
     -3.34055     -0.85973      7.87522        -0.006230      0.010721      0.007406
     -1.75394      0.13246      9.79161         0.006033     -0.007789     -0.000092
     -1.74091      1.34800      2.42605         0.012417      0.008815     -0.004866
     -1.72399      1.13024      7.35219        -0.012306      0.012748      0.010433
     -1.03683      1.89115      4.89488         0.048177     -0.030704      0.001868
     -0.79860      3.52081      6.96680        -0.031077      0.001476     -0.008120
     -0.74231     -1.34208      7.78141        -0.007840     -0.001349     -0.006379
     -0.52511     -1.04340     11.90056         0.002291      0.000246     -0.001772
     -4.35551      1.99066      9.66032        -0.025355     -0.129467      0.024724
      0.73221     -3.49156      7.67693         0.022196      0.009476     -0.017520
      0.84587      5.56944      6.65824        -0.005646      0.006008      0.008267
      0.77599      1.11062      3.04258         0.011515      0.020304     -0.075329
      0.87886     -1.86757      9.83015         0.001517      0.003763     -0.012689
      0.87809      1.43588      6.72302         0.000288      0.027742      0.082772
      1.47396     -4.91982      9.80236        -0.042952     -0.016134     -0.006728
      1.92435     -1.15652      7.51413        -0.010785     -0.011635     -0.045365
      1.96852     -0.40941      4.86462        -0.014683      0.075200      0.012091
     -2.08485      1.06397     12.21690         0.023175      0.012983     -0.011307
     -5.85226     -1.32576      7.24089         0.000934      0.007909      0.002040
     -1.75554      5.94010      7.19490        -0.010926     -0.047784      0.070640
     -0.58653     -5.66441      8.22626        -0.005732      0.028665     -0.121853
      3.70161      0.90193      6.64219         0.006558      0.014919      0.076136
      4.54660      3.39427      6.99080         0.013220      0.010986     -0.002029
     -4.60438     -1.83959      8.15122        -0.009767      0.021742      0.027318
     -1.87169     -0.24879      8.20086        -0.001906      0.005290     -0.002149
     -1.86749     -0.30612     11.36345         0.003020     -0.000482      0.001423
     -0.66951      5.03558      6.39330        -0.020361      0.014645      0.034946
     -0.60248      1.96115      6.47456         0.003141      0.003846      0.027419
     -0.55953      1.96592      3.33967         0.028773      0.005539     -0.014065
      0.73302     -1.93254      8.22046        -0.002054      0.009862     -0.029788
      0.75767     -1.94132     11.43837         0.010078      0.014613     -0.015341
      0.88029     -4.99721      8.30007         0.003150      0.014324     -0.045863
      2.09130      0.24576      3.41248        -0.002857      0.047496     -0.021343
      4.92877      1.87787      6.46862         0.006835      0.011176      0.019702
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46120095 eV

  ML energy  without entropy=     -320.46120095  ML energy(sigma->0) =     -320.46120095

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.68006172 E(eV): -.32046120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      453  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78478   -12.11568   -14.03766     2.19199    -1.42700    -0.22185
  in kB     -27.45003   -24.12630   -27.95358     4.36497    -2.84163    -0.44178
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.51 kB
  Total+kin.   -27.450     -24.126     -27.953       4.365      -2.842      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12774      0.23793      6.49452         0.004793      0.065808      0.054453
      0.30500     -3.98625      4.79644        -0.054901     -0.067010     -0.005233
      1.04361     -2.79288      4.78711         0.019824     -0.112776     -0.025011
      0.33826     -1.99922      5.10197         0.029589      0.001015     -0.027615
      1.42087     -2.59285      3.76554         0.029695     -0.046279     -0.001329
      1.85458     -2.83570      5.53367        -0.007568     -0.041282      0.007736
     -5.02586     -1.75619      9.72108        -0.006825      0.032339      0.016522
     -4.20574     -3.37554      7.78901        -0.006319      0.013968      0.015154
     -3.34057     -0.85969      7.87524        -0.006241      0.010691      0.007379
     -1.75392      0.13243      9.79161         0.005886     -0.007765     -0.000074
     -1.74086      1.34804      2.42603         0.012375      0.008930     -0.004938
     -1.72404      1.13028      7.35223        -0.012291      0.012577      0.010304
     -1.03665      1.89103      4.89489         0.048347     -0.030775      0.001898
     -0.79872      3.52082      6.96677        -0.030795      0.001437     -0.008155
     -0.74234     -1.34209      7.78139        -0.007789     -0.001273     -0.006346
     -0.52510     -1.04340     11.90055         0.002294      0.000166     -0.001829
     -4.35561      1.99016      9.66041        -0.025721     -0.127587      0.024673
      0.73229     -3.49152      7.67686         0.022040      0.009400     -0.017236
      0.84585      5.56947      6.65827        -0.005670      0.006121      0.008386
      0.77603      1.11070      3.04229         0.011509      0.020178     -0.074806
      0.87887     -1.86756      9.83010         0.001603      0.003867     -0.012658
      0.87809      1.43599      6.72334         0.000358      0.027668      0.082471
      1.47380     -4.91988      9.80234        -0.043073     -0.016310     -0.006710
      1.92431     -1.15657      7.51396        -0.010647     -0.011339     -0.044696
      1.96847     -0.40912      4.86467        -0.014905      0.074138      0.011961
     -2.08476      1.06402     12.21686         0.023138      0.012827     -0.011135
     -5.85226     -1.32573      7.24090         0.000904      0.008005      0.002015
     -1.75558      5.93992      7.19517        -0.010900     -0.047395      0.069820
     -0.58655     -5.66430      8.22580        -0.005751      0.028158     -0.120726
      3.70163      0.90199      6.64248         0.006311      0.014898      0.075665
      4.54665      3.39432      6.99080         0.013235      0.011014     -0.002113
     -4.60440     -1.83954      8.15128        -0.009912      0.021928      0.027281
     -1.87169     -0.24877      8.20086        -0.002006      0.005162     -0.002110
     -1.86748     -0.30612     11.36346         0.003088     -0.000555      0.001472
     -0.66955      5.03561      6.39338        -0.020085      0.014473      0.034574
     -0.60247      1.96116      6.47461         0.003200      0.003669      0.027395
     -0.55946      1.96593      3.33964         0.028718      0.005615     -0.014036
      0.73301     -1.93252      8.22039        -0.002110      0.009859     -0.029593
      0.75769     -1.94129     11.43834         0.010175      0.014652     -0.015469
      0.88030     -4.99718      8.29997         0.002904      0.013998     -0.045718
      2.09129      0.24586      3.41243        -0.003020      0.046646     -0.021190
      4.92878      1.87789      6.46866         0.006543      0.011141      0.019567
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46179742 eV

  ML energy  without entropy=     -320.46179742  ML energy(sigma->0) =     -320.46179742

      MLFF:  cpu time      0.0115: real time      0.0125
     LOOP+:  cpu time      0.0115: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.68221093 E(eV): -.32046180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      454  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78338   -12.12040   -14.04289     2.18653    -1.42687    -0.22183
  in kB     -27.44723   -24.13570   -27.96400     4.35410    -2.84137    -0.44173
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -27.447     -24.135     -27.964       4.354      -2.841      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12775      0.23808      6.49465         0.004465      0.065208      0.053986
      0.30471     -3.98659      4.79641        -0.053264     -0.067050     -0.005541
      1.04371     -2.79346      4.78698         0.020243     -0.112047     -0.025118
      0.33888     -1.99919      5.10140         0.029087      0.000608     -0.027536
      1.42148     -2.59381      3.76551         0.029530     -0.045818     -0.001367
      1.85443     -2.83657      5.53383        -0.007445     -0.040576      0.007678
     -5.02588     -1.75607      9.72114        -0.006895      0.032357      0.016439
     -4.20577     -3.37548      7.78907        -0.006318      0.014037      0.015391
     -3.34060     -0.85965      7.87527        -0.006251      0.010662      0.007352
     -1.75390      0.13240      9.79161         0.005738     -0.007739     -0.000055
     -1.74082      1.34807      2.42602         0.012332      0.009046     -0.005009
     -1.72408      1.13033      7.35227        -0.012274      0.012408      0.010175
     -1.03646      1.89091      4.89489         0.048508     -0.030843      0.001928
     -0.79884      3.52083      6.96674        -0.030511      0.001399     -0.008191
     -0.74237     -1.34209      7.78136        -0.007737     -0.001199     -0.006314
     -0.52509     -1.04340     11.90055         0.002297      0.000086     -0.001886
     -4.35570      1.98967      9.66051        -0.026070     -0.125717      0.024615
      0.73238     -3.49148      7.67679         0.021882      0.009321     -0.016954
      0.84582      5.56949      6.65831        -0.005693      0.006230      0.008502
      0.77607      1.11078      3.04200         0.011504      0.020051     -0.074282
      0.87887     -1.86755      9.83005         0.001688      0.003970     -0.012625
      0.87809      1.43609      6.72366         0.000428      0.027589      0.082170
      1.47363     -4.91994      9.80231        -0.043185     -0.016483     -0.006691
      1.92427     -1.15661      7.51378        -0.010510     -0.011046     -0.044031
      1.96841     -0.40883      4.86472        -0.015123      0.073092      0.011835
     -2.08467      1.06407     12.21682         0.023096      0.012673     -0.010964
     -5.85225     -1.32570      7.24091         0.000874      0.008103      0.001989
     -1.75562      5.93973      7.19545        -0.010875     -0.047004      0.069004
     -0.58657     -5.66419      8.22533        -0.005768      0.027646     -0.119597
      3.70166      0.90204      6.64277         0.006063      0.014876      0.075192
      4.54670      3.39436      6.99079         0.013249      0.011040     -0.002196
     -4.60442     -1.83949      8.15134        -0.010055      0.022109      0.027241
     -1.87170     -0.24876      8.20085        -0.002105      0.005037     -0.002071
     -1.86748     -0.30612     11.36346         0.003153     -0.000624      0.001521
     -0.66960      5.03565      6.39345        -0.019813      0.014306      0.034204
     -0.60247      1.96116      6.47467         0.003263      0.003491      0.027367
     -0.55940      1.96594      3.33961         0.028664      0.005685     -0.014006
      0.73301     -1.93250      8.22033        -0.002161      0.009856     -0.029396
      0.75771     -1.94126     11.43831         0.010269      0.014689     -0.015590
      0.88031     -4.99715      8.29987         0.002654      0.013669     -0.045564
      2.09129      0.24597      3.41238        -0.003183      0.045800     -0.021035
      4.92880      1.87792      6.46870         0.006249      0.011103      0.019432
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46239144 eV

  ML energy  without entropy=     -320.46239144  ML energy(sigma->0) =     -320.46239144

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.68436766 E(eV): -.32046239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      455  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78201   -12.12519   -14.04817     2.18107    -1.42670    -0.22187
  in kB     -27.44451   -24.14523   -27.97452     4.34323    -2.84103    -0.44182
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.52 kB
  Total+kin.   -27.444     -24.145     -27.974       4.343      -2.841      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12776      0.23823      6.49477         0.004139      0.064605      0.053509
      0.30443     -3.98694      4.79639        -0.051647     -0.067074     -0.005840
      1.04381     -2.79405      4.78685         0.020660     -0.111317     -0.025224
      0.33950     -1.99916      5.10083         0.028592      0.000210     -0.027457
      1.42210     -2.59477      3.76548         0.029364     -0.045362     -0.001407
      1.85427     -2.83742      5.53399        -0.007322     -0.039883      0.007620
     -5.02591     -1.75594      9.72121        -0.006964      0.032373      0.016355
     -4.20579     -3.37543      7.78913        -0.006316      0.014103      0.015626
     -3.34062     -0.85960      7.87530        -0.006262      0.010634      0.007324
     -1.75388      0.13237      9.79161         0.005591     -0.007712     -0.000036
     -1.74077      1.34811      2.42600         0.012287      0.009164     -0.005078
     -1.72413      1.13038      7.35231        -0.012257      0.012241      0.010046
     -1.03628      1.89079      4.89490         0.048660     -0.030910      0.001956
     -0.79896      3.52083      6.96671        -0.030233      0.001371     -0.008239
     -0.74240     -1.34210      7.78134        -0.007686     -0.001126     -0.006280
     -0.52508     -1.04340     11.90054         0.002299      0.000008     -0.001942
     -4.35580      1.98917      9.66060        -0.026401     -0.123857      0.024550
      0.73246     -3.49145      7.67673         0.021720      0.009240     -0.016676
      0.84580      5.56951      6.65834        -0.005715      0.006335      0.008618
      0.77612      1.11085      3.04171         0.011498      0.019923     -0.073757
      0.87888     -1.86753      9.83000         0.001772      0.004073     -0.012590
      0.87809      1.43620      6.72398         0.000500      0.027506      0.081867
      1.47347     -4.92000      9.80229        -0.043287     -0.016652     -0.006670
      1.92423     -1.15666      7.51361        -0.010374     -0.010751     -0.043372
      1.96835     -0.40854      4.86476        -0.015338      0.072063      0.011711
     -2.08458      1.06412     12.21677         0.023051      0.012522     -0.010794
     -5.85225     -1.32567      7.24091         0.000844      0.008202      0.001962
     -1.75567      5.93955      7.19572        -0.010849     -0.046616      0.068192
     -0.58660     -5.66408      8.22486        -0.005784      0.027130     -0.118467
      3.70168      0.90210      6.64307         0.005815      0.014854      0.074717
      4.54676      3.39440      6.99078         0.013261      0.011065     -0.002278
     -4.60445     -1.83945      8.15140        -0.010196      0.022286      0.027196
     -1.87170     -0.24875      8.20085        -0.002204      0.004915     -0.002032
     -1.86747     -0.30612     11.36346         0.003223     -0.000696      0.001580
     -0.66964      5.03568      6.39353        -0.019545      0.014144      0.033835
     -0.60246      1.96117      6.47474         0.003331      0.003310      0.027335
     -0.55934      1.96595      3.33958         0.028611      0.005750     -0.013975
      0.73300     -1.93248      8.22026        -0.002208      0.009851     -0.029197
      0.75773     -1.94123     11.43827         0.010362      0.014722     -0.015706
      0.88032     -4.99712      8.29977         0.002401      0.013338     -0.045402
      2.09128      0.24607      3.41233        -0.003347      0.044959     -0.020877
      4.92881      1.87794      6.46875         0.005953      0.011060      0.019297
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46298301 eV

  ML energy  without entropy=     -320.46298301  ML energy(sigma->0) =     -320.46298301

      MLFF:  cpu time      0.0101: real time      0.0158
     LOOP+:  cpu time      0.0101: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.68653194 E(eV): -.32046298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      456  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78057   -12.12988   -14.05339     2.17554    -1.42656    -0.22189
  in kB     -27.44164   -24.15458   -27.98492     4.33221    -2.84075    -0.44186
  external pressure =      -26.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.53 kB
  Total+kin.   -27.442     -24.154     -27.985       4.332      -2.841      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12777      0.23838      6.49490         0.003816      0.064000      0.053025
      0.30415     -3.98729      4.79636        -0.050050     -0.067080     -0.006130
      1.04392     -2.79464      4.78672         0.021077     -0.110583     -0.025328
      0.34011     -1.99915      5.10025         0.028104     -0.000180     -0.027377
      1.42272     -2.59573      3.76545         0.029199     -0.044912     -0.001448
      1.85411     -2.83828      5.53416        -0.007197     -0.039196      0.007561
     -5.02594     -1.75581      9.72127        -0.007032      0.032388      0.016270
     -4.20582     -3.37537      7.78919        -0.006312      0.014166      0.015858
     -3.34065     -0.85956      7.87533        -0.006273      0.010606      0.007295
     -1.75385      0.13234      9.79161         0.005444     -0.007683     -0.000017
     -1.74072      1.34814      2.42598         0.012240      0.009282     -0.005145
     -1.72418      1.13043      7.35235        -0.012239      0.012076      0.009918
     -1.03608      1.89067      4.89491         0.048803     -0.030975      0.001984
     -0.79908      3.52084      6.96668        -0.029944      0.001332     -0.008277
     -0.74243     -1.34210      7.78131        -0.007635     -0.001056     -0.006247
     -0.52507     -1.04340     11.90053         0.002300     -0.000070     -0.001999
     -4.35591      1.98867      9.66070        -0.026715     -0.122006      0.024478
      0.73255     -3.49141      7.67666         0.021556      0.009157     -0.016402
      0.84578      5.56954      6.65837        -0.005735      0.006436      0.008731
      0.77616      1.11093      3.04141         0.011491      0.019793     -0.073230
      0.87888     -1.86751      9.82995         0.001855      0.004176     -0.012553
      0.87809      1.43631      6.72430         0.000571      0.027418      0.081562
      1.47330     -4.92007      9.80226        -0.043380     -0.016818     -0.006648
      1.92419     -1.15670      7.51343        -0.010236     -0.010463     -0.042717
      1.96829     -0.40825      4.86481        -0.015550      0.071051      0.011589
     -2.08449      1.06417     12.21673         0.023000      0.012374     -0.010626
     -5.85225     -1.32564      7.24092         0.000815      0.008302      0.001934
     -1.75571      5.93936      7.19599        -0.010827     -0.046221      0.067384
     -0.58662     -5.66397      8.22438        -0.005799      0.026611     -0.117336
      3.70171      0.90216      6.64337         0.005566      0.014830      0.074240
      4.54681      3.39444      6.99077         0.013273      0.011087     -0.002361
     -4.60447     -1.83940      8.15146        -0.010337      0.022458      0.027147
     -1.87171     -0.24874      8.20084        -0.002301      0.004795     -0.001992
     -1.86746     -0.30612     11.36347         0.003281     -0.000759      0.001631
     -0.66969      5.03571      6.39361        -0.019282      0.013987      0.033468
     -0.60245      1.96118      6.47480         0.003404      0.003129      0.027299
     -0.55927      1.96597      3.33954         0.028558      0.005811     -0.013943
      0.73300     -1.93245      8.22019        -0.002251      0.009845     -0.028995
      0.75775     -1.94120     11.43824         0.010452      0.014753     -0.015815
      0.88032     -4.99709      8.29966         0.002145      0.013005     -0.045231
      2.09127      0.24617      3.41229        -0.003511      0.044123     -0.020717
      4.92882      1.87797      6.46879         0.005656      0.011013      0.019161
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46357211 eV

  ML energy  without entropy=     -320.46357211  ML energy(sigma->0) =     -320.46357211

      MLFF:  cpu time      0.0101: real time      0.0152
     LOOP+:  cpu time      0.0101: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.68870381 E(eV): -.32046357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      457  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77911   -12.13456   -14.05861     2.16996    -1.42641    -0.22193
  in kB     -27.43873   -24.16390   -27.99532     4.32111    -2.84046    -0.44194
  external pressure =      -26.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.53 kB
  Total+kin.   -27.439     -24.164     -27.995       4.321      -2.840      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12778      0.23854      6.49503         0.003496      0.063392      0.052534
      0.30387     -3.98765      4.79633        -0.048474     -0.067069     -0.006412
      1.04403     -2.79523      4.78659         0.021492     -0.109848     -0.025431
      0.34072     -1.99915      5.09966         0.027624     -0.000561     -0.027297
      1.42335     -2.59670      3.76542         0.029035     -0.044468     -0.001491
      1.85396     -2.83913      5.53432        -0.007072     -0.038519      0.007501
     -5.02597     -1.75568      9.72134        -0.007100      0.032402      0.016184
     -4.20584     -3.37532      7.78925        -0.006308      0.014225      0.016087
     -3.34067     -0.85952      7.87536        -0.006285      0.010578      0.007266
     -1.75383      0.13231      9.79161         0.005298     -0.007652      0.000002
     -1.74067      1.34818      2.42596         0.012192      0.009401     -0.005210
     -1.72423      1.13048      7.35239        -0.012221      0.011914      0.009790
     -1.03589      1.89055      4.89492         0.048937     -0.031037      0.002011
     -0.79920      3.52084      6.96664        -0.029654      0.001294     -0.008316
     -0.74246     -1.34211      7.78129        -0.007584     -0.000987     -0.006214
     -0.52506     -1.04340     11.90052         0.002301     -0.000146     -0.002056
     -4.35601      1.98818      9.66080        -0.027012     -0.120167      0.024398
      0.73264     -3.49137      7.67659         0.021390      0.009071     -0.016130
      0.84576      5.56956      6.65841        -0.005754      0.006533      0.008843
      0.77621      1.11101      3.04112         0.011484      0.019662     -0.072703
      0.87889     -1.86750      9.82990         0.001937      0.004279     -0.012514
      0.87810      1.43642      6.72463         0.000643      0.027324      0.081256
      1.47312     -4.92014      9.80223        -0.043464     -0.016981     -0.006625
      1.92415     -1.15674      7.51326        -0.010098     -0.010177     -0.042067
      1.96823     -0.40796      4.86486        -0.015760      0.070054      0.011469
     -2.08439      1.06422     12.21669         0.022946      0.012227     -0.010459
     -5.85224     -1.32560      7.24093         0.000786      0.008404      0.001905
     -1.75575      5.93918      7.19626        -0.010806     -0.045826      0.066580
     -0.58664     -5.66386      8.22391        -0.005811      0.026088     -0.116203
      3.70173      0.90222      6.64366         0.005317      0.014805      0.073760
      4.54686      3.39449      6.99076         0.013284      0.011107     -0.002443
     -4.60449     -1.83934      8.15153        -0.010475      0.022625      0.027095
     -1.87171     -0.24873      8.20084        -0.002397      0.004679     -0.001953
     -1.86745     -0.30613     11.36347         0.003335     -0.000819      0.001682
     -0.66973      5.03574      6.39369        -0.019023      0.013835      0.033103
     -0.60245      1.96119      6.47486         0.003480      0.002947      0.027259
     -0.55921      1.96598      3.33951         0.028504      0.005868     -0.013909
      0.73299     -1.93243      8.22013        -0.002290      0.009837     -0.028793
      0.75778     -1.94116     11.43820         0.010540      0.014782     -0.015920
      0.88033     -4.99706      8.29956         0.001886      0.012670     -0.045051
      2.09127      0.24628      3.41224        -0.003676      0.043292     -0.020556
      4.92884      1.87799      6.46884         0.005358      0.010962      0.019025
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46415874 eV

  ML energy  without entropy=     -320.46415874  ML energy(sigma->0) =     -320.46415874

      MLFF:  cpu time      0.0100: real time      0.0211
     LOOP+:  cpu time      0.0100: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.69088328 E(eV): -.32046416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      458  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77764   -12.13926   -14.06383     2.16433    -1.42626    -0.22200
  in kB     -27.43581   -24.17326   -28.00570     4.30990    -2.84015    -0.44207
  external pressure =      -26.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.54 kB
  Total+kin.   -27.436     -24.173     -28.006       4.310      -2.840      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12779      0.23869      6.49515         0.003179      0.062781      0.052036
      0.30360     -3.98801      4.79629        -0.046918     -0.067042     -0.006685
      1.04414     -2.79583      4.78645         0.021905     -0.109110     -0.025532
      0.34133     -1.99915      5.09907         0.027152     -0.000933     -0.027216
      1.42398     -2.59767      3.76539         0.028871     -0.044030     -0.001534
      1.85380     -2.83998      5.53448        -0.006946     -0.037850      0.007441
     -5.02599     -1.75555      9.72140        -0.007166      0.032414      0.016097
     -4.20587     -3.37526      7.78931        -0.006303      0.014282      0.016312
     -3.34070     -0.85948      7.87539        -0.006296      0.010551      0.007235
     -1.75381      0.13228      9.79161         0.005152     -0.007620      0.000022
     -1.74062      1.34822      2.42594         0.012141      0.009521     -0.005273
     -1.72428      1.13053      7.35243        -0.012201      0.011754      0.009662
     -1.03569      1.89042      4.89492         0.049061     -0.031098      0.002037
     -0.79932      3.52085      6.96661        -0.029361      0.001257     -0.008356
     -0.74250     -1.34211      7.78126        -0.007534     -0.000920     -0.006180
     -0.52505     -1.04340     11.90052         0.002301     -0.000220     -0.002112
     -4.35612      1.98768      9.66090        -0.027292     -0.118339      0.024312
      0.73272     -3.49134      7.67653         0.021220      0.008984     -0.015862
      0.84573      5.56959      6.65844        -0.005772      0.006626      0.008954
      0.77626      1.11109      3.04082         0.011477      0.019530     -0.072174
      0.87890     -1.86748      9.82985         0.002017      0.004381     -0.012474
      0.87810      1.43653      6.72496         0.000715      0.027226      0.080948
      1.47295     -4.92020      9.80221        -0.043539     -0.017139     -0.006600
      1.92411     -1.15679      7.51309        -0.009961     -0.009895     -0.041422
      1.96817     -0.40767      4.86490        -0.015965      0.069072      0.011350
     -2.08430      1.06427     12.21664         0.022886      0.012083     -0.010293
     -5.85224     -1.32557      7.24094         0.000758      0.008507      0.001875
     -1.75580      5.93899      7.19654        -0.010787     -0.045429      0.065781
     -0.58667     -5.66375      8.22343        -0.005818      0.025566     -0.115069
      3.70175      0.90228      6.64397         0.005065      0.014774      0.073280
      4.54692      3.39453      6.99075         0.013294      0.011124     -0.002524
     -4.60451     -1.83929      8.15159        -0.010612      0.022787      0.027038
     -1.87172     -0.24872      8.20084        -0.002492      0.004565     -0.001913
     -1.86745     -0.30613     11.36347         0.003386     -0.000876      0.001733
     -0.66977      5.03578      6.39376        -0.018769      0.013688      0.032740
     -0.60244      1.96120      6.47492         0.003560      0.002764      0.027215
     -0.55914      1.96599      3.33948         0.028451      0.005921     -0.013873
      0.73299     -1.93241      8.22006        -0.002325      0.009827     -0.028588
      0.75780     -1.94113     11.43817         0.010626      0.014808     -0.016018
      0.88033     -4.99703      8.29946         0.001625      0.012335     -0.044864
      2.09126      0.24638      3.41219        -0.003842      0.042467     -0.020393
      4.92885      1.87802      6.46888         0.005060      0.010907      0.018889
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46474289 eV

  ML energy  without entropy=     -320.46474289  ML energy(sigma->0) =     -320.46474289

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.69307040 E(eV): -.32046474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      459  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77614   -12.14391   -14.06904     2.15869    -1.42610    -0.22209
  in kB     -27.43281   -24.18252   -28.01607     4.29866    -2.83983    -0.44225
  external pressure =      -26.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.54 kB
  Total+kin.   -27.433     -24.182     -28.016       4.299      -2.840      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12780      0.23885      6.49528         0.002865      0.062169      0.051532
      0.30333     -3.98838      4.79626        -0.045384     -0.066998     -0.006950
      1.04426     -2.79643      4.78631         0.022316     -0.108370     -0.025631
      0.34193     -1.99916      5.09847         0.026687     -0.001296     -0.027135
      1.42462     -2.59865      3.76536         0.028708     -0.043597     -0.001579
      1.85365     -2.84082      5.53465        -0.006820     -0.037191      0.007380
     -5.02602     -1.75542      9.72147        -0.007232      0.032424      0.016009
     -4.20589     -3.37520      7.78938        -0.006296      0.014336      0.016534
     -3.34072     -0.85943      7.87542        -0.006308      0.010524      0.007204
     -1.75379      0.13225      9.79161         0.005006     -0.007586      0.000042
     -1.74057      1.34825      2.42591         0.012089      0.009642     -0.005334
     -1.72433      1.13058      7.35247        -0.012180      0.011596      0.009535
     -1.03549      1.89029      4.89493         0.049177     -0.031156      0.002062
     -0.79945      3.52085      6.96658        -0.029066      0.001220     -0.008398
     -0.74253     -1.34212      7.78124        -0.007483     -0.000855     -0.006145
     -0.52505     -1.04340     11.90051         0.002299     -0.000294     -0.002168
     -4.35623      1.98719      9.66100        -0.027556     -0.116523      0.024219
      0.73281     -3.49130      7.67646         0.021047      0.008894     -0.015596
      0.84571      5.56962      6.65848        -0.005788      0.006716      0.009062
      0.77630      1.11117      3.04052         0.011468      0.019398     -0.071645
      0.87891     -1.86746      9.82980         0.002097      0.004483     -0.012432
      0.87810      1.43664      6.72530         0.000787      0.027123      0.080638
      1.47277     -4.92027      9.80218        -0.043605     -0.017295     -0.006574
      1.92406     -1.15683      7.51291        -0.009823     -0.009617     -0.040782
      1.96811     -0.40739      4.86495        -0.016168      0.068106      0.011234
     -2.08421      1.06432     12.21660         0.022823      0.011940     -0.010129
     -5.85224     -1.32553      7.24095         0.000730      0.008611      0.001845
     -1.75584      5.93880      7.19681        -0.010769     -0.045032      0.064986
     -0.58669     -5.66365      8.22296        -0.005827      0.025037     -0.113934
      3.70177      0.90234      6.64427         0.004816      0.014748      0.072797
      4.54697      3.39458      6.99074         0.013302      0.011140     -0.002605
     -4.60454     -1.83924      8.15165        -0.010747      0.022944      0.026978
     -1.87172     -0.24871      8.20083        -0.002586      0.004455     -0.001874
     -1.86744     -0.30613     11.36348         0.003433     -0.000929      0.001785
     -0.66982      5.03581      6.39384        -0.018518      0.013544      0.032378
     -0.60243      1.96120      6.47499         0.003644      0.002580      0.027167
     -0.55907      1.96601      3.33945         0.028396      0.005970     -0.013836
      0.73298     -1.93239      8.21999        -0.002357      0.009815     -0.028382
      0.75783     -1.94109     11.43813         0.010709      0.014831     -0.016111
      0.88034     -4.99700      8.29935         0.001363      0.011998     -0.044668
      2.09125      0.24648      3.41214        -0.004008      0.041647     -0.020229
      4.92886      1.87804      6.46892         0.004760      0.010849      0.018752
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46532454 eV

  ML energy  without entropy=     -320.46532454  ML energy(sigma->0) =     -320.46532454

      MLFF:  cpu time      0.0115: real time      0.0125
     LOOP+:  cpu time      0.0115: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.69526513 E(eV): -.32046532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      460  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77461   -12.14855   -14.07423     2.15301    -1.42594    -0.22220
  in kB     -27.42978   -24.19176   -28.02643     4.28735    -2.83951    -0.44248
  external pressure =      -26.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.55 kB
  Total+kin.   -27.430     -24.192     -28.026       4.287      -2.840      -0.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12780      0.23900      6.49541         0.002554      0.061555      0.051023
      0.30307     -3.98875      4.79622        -0.043870     -0.066938     -0.007207
      1.04438     -2.79704      4.78617         0.022724     -0.107628     -0.025728
      0.34254     -1.99918      5.09787         0.026231     -0.001649     -0.027054
      1.42526     -2.59963      3.76533         0.028545     -0.043169     -0.001624
      1.85349     -2.84167      5.53481        -0.006692     -0.036540      0.007318
     -5.02605     -1.75528      9.72154        -0.007296      0.032433      0.015920
     -4.20592     -3.37514      7.78945        -0.006289      0.014386      0.016753
     -3.34075     -0.85939      7.87545        -0.006319      0.010497      0.007172
     -1.75376      0.13221      9.79161         0.004861     -0.007550      0.000063
     -1.74052      1.34829      2.42589         0.012036      0.009763     -0.005393
     -1.72438      1.13063      7.35251        -0.012159      0.011441      0.009408
     -1.03529      1.89016      4.89494         0.049283     -0.031213      0.002087
     -0.79957      3.52086      6.96654        -0.028770      0.001184     -0.008441
     -0.74256     -1.34212      7.78121        -0.007433     -0.000792     -0.006110
     -0.52504     -1.04340     11.90050         0.002297     -0.000365     -0.002224
     -4.35634      1.98669      9.66110        -0.027803     -0.114719      0.024119
      0.73290     -3.49126      7.67639         0.020872      0.008803     -0.015334
      0.84569      5.56964      6.65852        -0.005804      0.006802      0.009169
      0.77635      1.11126      3.04022         0.011458      0.019264     -0.071115
      0.87892     -1.86745      9.82975         0.002176      0.004584     -0.012388
      0.87810      1.43676      6.72563         0.000858      0.027016      0.080327
      1.47259     -4.92035      9.80215        -0.043662     -0.017447     -0.006546
      1.92402     -1.15687      7.51274        -0.009685     -0.009341     -0.040149
      1.96804     -0.40710      4.86500        -0.016368      0.067154      0.011119
     -2.08411      1.06437     12.21656         0.022754      0.011800     -0.009967
     -5.85223     -1.32550      7.24095         0.000702      0.008715      0.001814
     -1.75589      5.93861      7.19709        -0.010752     -0.044635      0.064195
     -0.58671     -5.66354      8.22248        -0.005834      0.024505     -0.112798
      3.70179      0.90240      6.64457         0.004568      0.014720      0.072312
      4.54703      3.39463      6.99073         0.013309      0.011153     -0.002686
     -4.60456     -1.83919      8.15172        -0.010881      0.023097      0.026914
     -1.87173     -0.24870      8.20083        -0.002678      0.004347     -0.001835
     -1.86743     -0.30613     11.36348         0.003477     -0.000980      0.001838
     -0.66986      5.03584      6.39392        -0.018272      0.013405      0.032018
     -0.60242      1.96121      6.47505         0.003731      0.002395      0.027115
     -0.55901      1.96602      3.33941         0.028342      0.006014     -0.013798
      0.73298     -1.93236      8.21993        -0.002386      0.009801     -0.028175
      0.75785     -1.94106     11.43809         0.010790      0.014852     -0.016198
      0.88034     -4.99697      8.29924         0.001099      0.011661     -0.044465
      2.09124      0.24658      3.41210        -0.004174      0.040834     -0.020064
      4.92888      1.87807      6.46897         0.004461      0.010786      0.018616
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46590370 eV

  ML energy  without entropy=     -320.46590370  ML energy(sigma->0) =     -320.46590370

      MLFF:  cpu time      0.0101: real time      0.0178
     LOOP+:  cpu time      0.0101: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.69746756 E(eV): -.32046590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      461  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77308   -12.15317   -14.07941     2.14733    -1.42577    -0.22234
  in kB     -27.42672   -24.20095   -28.03672     4.27603    -2.83917    -0.44275
  external pressure =      -26.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.55 kB
  Total+kin.   -27.427     -24.201     -28.037       4.276      -2.839      -0.443
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12781      0.23916      6.49554         0.002247      0.060941      0.050511
      0.30282     -3.98913      4.79618        -0.042384     -0.066863     -0.007454
      1.04451     -2.79765      4.78603         0.023130     -0.106886     -0.025823
      0.34314     -1.99921      5.09726         0.025785     -0.001992     -0.026973
      1.42591     -2.60061      3.76529         0.028383     -0.042745     -0.001671
      1.85334     -2.84250      5.53498        -0.006565     -0.035901      0.007255
     -5.02608     -1.75515      9.72160        -0.007360      0.032440      0.015831
     -4.20595     -3.37508      7.78952        -0.006281      0.014434      0.016967
     -3.34077     -0.85934      7.87548        -0.006331      0.010471      0.007139
     -1.75374      0.13218      9.79161         0.004716     -0.007513      0.000083
     -1.74047      1.34834      2.42587         0.011980      0.009883     -0.005450
     -1.72443      1.13068      7.35255        -0.012136      0.011289      0.009283
     -1.03508      1.89003      4.89495         0.049380     -0.031268      0.002111
     -0.79969      3.52086      6.96651        -0.028473      0.001149     -0.008485
     -0.74259     -1.34212      7.78119        -0.007383     -0.000730     -0.006075
     -0.52503     -1.04340     11.90049         0.002294     -0.000435     -0.002280
     -4.35646      1.98620      9.66120        -0.028032     -0.112934      0.024012
      0.73299     -3.49122      7.67633         0.020694      0.008710     -0.015075
      0.84566      5.56967      6.65855        -0.005818      0.006883      0.009273
      0.77640      1.11134      3.03992         0.011448      0.019130     -0.070587
      0.87892     -1.86743      9.82970         0.002253      0.004684     -0.012342
      0.87811      1.43687      6.72597         0.000930      0.026904      0.080015
      1.47240     -4.92042      9.80212        -0.043710     -0.017594     -0.006517
      1.92398     -1.15691      7.51257        -0.009548     -0.009071     -0.039522
      1.96797     -0.40681      4.86505        -0.016564      0.066220      0.011005
     -2.08402      1.06442     12.21651         0.022681      0.011663     -0.009806
     -5.85223     -1.32546      7.24096         0.000675      0.008820      0.001782
     -1.75593      5.93842      7.19736        -0.010736     -0.044239      0.063411
     -0.58674     -5.66343      8.22200        -0.005839      0.023971     -0.111665
      3.70181      0.90246      6.64488         0.004321      0.014692      0.071826
      4.54708      3.39467      6.99072         0.013314      0.011164     -0.002766
     -4.60459     -1.83913      8.15178        -0.011011      0.023244      0.026846
     -1.87173     -0.24868      8.20082        -0.002769      0.004242     -0.001796
     -1.86742     -0.30613     11.36349         0.003518     -0.001027      0.001890
     -0.66991      5.03587      6.39400        -0.018031      0.013271      0.031661
     -0.60241      1.96121      6.47512         0.003821      0.002211      0.027059
     -0.55894      1.96603      3.33938         0.028287      0.006052     -0.013757
      0.73297     -1.93234      8.21986        -0.002412      0.009786     -0.027966
      0.75788     -1.94102     11.43805         0.010867      0.014870     -0.016279
      0.88034     -4.99694      8.29914         0.000835      0.011325     -0.044254
      2.09123      0.24668      3.41205        -0.004340      0.040030     -0.019899
      4.92889      1.87810      6.46901         0.004162      0.010721      0.018479
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46647838 eV

  ML energy  without entropy=     -320.46647838  ML energy(sigma->0) =     -320.46647838

      MLFF:  cpu time      0.0103: real time      0.0217
     LOOP+:  cpu time      0.0103: real time      0.0217

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.69967009 E(eV): -.32046648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      462  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77153   -12.15774   -14.08455     2.14165    -1.42560    -0.22249
  in kB     -27.42365   -24.21006   -28.04698     4.26473    -2.83883    -0.44306
  external pressure =      -26.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.56 kB
  Total+kin.   -27.424     -24.210     -28.047       4.265      -2.839      -0.443
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12782      0.23931      6.49567         0.001945      0.060330      0.049999
      0.30257     -3.98951      4.79614        -0.040928     -0.066773     -0.007692
      1.04464     -2.79825      4.78588         0.023530     -0.106147     -0.025915
      0.34373     -1.99925      5.09665         0.025352     -0.002324     -0.026895
      1.42655     -2.60158      3.76525         0.028222     -0.042328     -0.001717
      1.85319     -2.84333      5.53514        -0.006437     -0.035275      0.007192
     -5.02611     -1.75501      9.72167        -0.007422      0.032446      0.015741
     -4.20597     -3.37502      7.78959        -0.006273      0.014479      0.017180
     -3.34080     -0.85930      7.87551        -0.006342      0.010445      0.007106
     -1.75372      0.13215      9.79161         0.004573     -0.007474      0.000103
     -1.74042      1.34838      2.42585         0.011924      0.010003     -0.005504
     -1.72448      1.13073      7.35259        -0.012112      0.011140      0.009158
     -1.03487      1.88990      4.89496         0.049468     -0.031320      0.002134
     -0.79981      3.52087      6.96647        -0.028175      0.001115     -0.008530
     -0.74262     -1.34213      7.78116        -0.007333     -0.000671     -0.006039
     -0.52502     -1.04340     11.90048         0.002289     -0.000503     -0.002335
     -4.35658      1.98572      9.66130        -0.028244     -0.111174      0.023900
      0.73308     -3.49119      7.67626         0.020515      0.008615     -0.014821
      0.84564      5.56970      6.65859        -0.005831      0.006961      0.009375
      0.77645      1.11142      3.03962         0.011436      0.018995     -0.070061
      0.87893     -1.86741      9.82964         0.002328      0.004783     -0.012296
      0.87811      1.43699      6.72631         0.001000      0.026788      0.079704
      1.47222     -4.92049      9.80210        -0.043749     -0.017738     -0.006487
      1.92394     -1.15695      7.51240        -0.009413     -0.008805     -0.038906
      1.96790     -0.40653      4.86509        -0.016756      0.065306      0.010894
     -2.08392      1.06447     12.21647         0.022605      0.011528     -0.009648
     -5.85223     -1.32543      7.24097         0.000649      0.008924      0.001750
     -1.75598      5.93823      7.19763        -0.010721     -0.043846      0.062637
     -0.58676     -5.66333      8.22152        -0.005842      0.023440     -0.110540
      3.70183      0.90253      6.64519         0.004076      0.014663      0.071342
      4.54714      3.39472      6.99071         0.013318      0.011173     -0.002844
     -4.60462     -1.83908      8.15185        -0.011139      0.023385      0.026776
     -1.87174     -0.24867      8.20082        -0.002858      0.004141     -0.001758
     -1.86741     -0.30614     11.36349         0.003555     -0.001071      0.001944
     -0.66995      5.03591      6.39407        -0.017796      0.013141      0.031307
     -0.60240      1.96122      6.47518         0.003914      0.002028      0.027000
     -0.55887      1.96605      3.33935         0.028232      0.006085     -0.013715
      0.73297     -1.93231      8.21979        -0.002434      0.009768     -0.027758
      0.75790     -1.94099     11.43801         0.010942      0.014886     -0.016355
      0.88035     -4.99691      8.29903         0.000572      0.010991     -0.044036
      2.09122      0.24678      3.41200        -0.004506      0.039238     -0.019734
      4.92890      1.87812      6.46906         0.003866      0.010653      0.018344
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46704681 eV

  ML energy  without entropy=     -320.46704681  ML energy(sigma->0) =     -320.46704681

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.70186574 E(eV): -.32046705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      463  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76997   -12.16228   -14.08964     2.13598    -1.42541    -0.22268
  in kB     -27.42054   -24.21910   -28.05710     4.25345    -2.83847    -0.44343
  external pressure =      -26.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.57 kB
  Total+kin.   -27.420     -24.219     -28.057       4.253      -2.838      -0.443
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12782      0.23947      6.49579         0.001649      0.059721      0.049487
      0.30233     -3.98989      4.79610        -0.039502     -0.066668     -0.007921
      1.04477     -2.79886      4.78573         0.023925     -0.105411     -0.026004
      0.34432     -1.99929      5.09603         0.024928     -0.002644     -0.026813
      1.42720     -2.60256      3.76522         0.028062     -0.041917     -0.001764
      1.85304     -2.84415      5.53531        -0.006309     -0.034662      0.007128
     -5.02615     -1.75487      9.72174        -0.007483      0.032451      0.015651
     -4.20600     -3.37496      7.78966        -0.006262      0.014520      0.017385
     -3.34083     -0.85926      7.87554        -0.006353      0.010420      0.007072
     -1.75370      0.13212      9.79161         0.004432     -0.007434      0.000123
     -1.74037      1.34842      2.42582         0.011866      0.010122     -0.005556
     -1.72453      1.13077      7.35263        -0.012087      0.010994      0.009035
     -1.03466      1.88977      4.89497         0.049547     -0.031370      0.002156
     -0.79993      3.52087      6.96643        -0.027879      0.001081     -0.008576
     -0.74265     -1.34213      7.78113        -0.007284     -0.000613     -0.006003
     -0.52501     -1.04341     11.90047         0.002284     -0.000570     -0.002389
     -4.35670      1.98523      9.66141        -0.028439     -0.109439      0.023782
      0.73316     -3.49115      7.67620         0.020334      0.008520     -0.014570
      0.84561      5.56973      6.65863        -0.005843      0.007035      0.009475
      0.77650      1.11150      3.03932         0.011423      0.018862     -0.069539
      0.87894     -1.86739      9.82959         0.002402      0.004880     -0.012248
      0.87811      1.43710      6.72666         0.001070      0.026669      0.079392
      1.47203     -4.92057      9.80207        -0.043779     -0.017876     -0.006455
      1.92390     -1.15699      7.51223        -0.009278     -0.008546     -0.038300
      1.96783     -0.40624      4.86514        -0.016944      0.064412      0.010785
     -2.08382      1.06452     12.21643         0.022524      0.011396     -0.009492
     -5.85223     -1.32539      7.24098         0.000623      0.009028      0.001717
     -1.75602      5.93804      7.19790        -0.010708     -0.043456      0.061873
     -0.58679     -5.66323      8.22104        -0.005842      0.022910     -0.109421
      3.70185      0.90259      6.64549         0.003833      0.014633      0.070859
      4.54719      3.39477      6.99070         0.013320      0.011180     -0.002922
     -4.60464     -1.83902      8.15191        -0.011264      0.023521      0.026702
     -1.87175     -0.24866      8.20081        -0.002944      0.004042     -0.001721
     -1.86741     -0.30614     11.36349         0.003589     -0.001112      0.001997
     -0.67000      5.03594      6.39415        -0.017566      0.013016      0.030958
     -0.60239      1.96123      6.47525         0.004009      0.001846      0.026937
     -0.55880      1.96606      3.33931         0.028177      0.006113     -0.013672
      0.73296     -1.93229      8.21972        -0.002453      0.009748     -0.027551
      0.75793     -1.94095     11.43797         0.011013      0.014900     -0.016424
      0.88035     -4.99688      8.29892         0.000310      0.010660     -0.043813
      2.09121      0.24688      3.41195        -0.004670      0.038457     -0.019571
      4.92891      1.87815      6.46910         0.003572      0.010583      0.018209
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46760911 eV

  ML energy  without entropy=     -320.46760911  ML energy(sigma->0) =     -320.46760911

      MLFF:  cpu time      0.0104: real time      0.0141
     LOOP+:  cpu time      0.0104: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.70405465 E(eV): -.32046761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      464  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76839   -12.16675   -14.09468     2.13031    -1.42523    -0.22289
  in kB     -27.41740   -24.22799   -28.06713     4.24215    -2.83810    -0.44385
  external pressure =      -26.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.57 kB
  Total+kin.   -27.417     -24.228     -28.067       4.242      -2.838      -0.444
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12783      0.23962      6.49592         0.001359      0.059116      0.048976
      0.30209     -3.99027      4.79606        -0.038107     -0.066550     -0.008141
      1.04490     -2.79947      4.78559         0.024315     -0.104678     -0.026091
      0.34490     -1.99934      5.09542         0.024516     -0.002951     -0.026732
      1.42784     -2.60353      3.76518         0.027907     -0.041519     -0.001810
      1.85289     -2.84496      5.53547        -0.006181     -0.034061      0.007064
     -5.02618     -1.75473      9.72181        -0.007543      0.032454      0.015561
     -4.20603     -3.37490      7.78973        -0.006251      0.014558      0.017586
     -3.34086     -0.85921      7.87557        -0.006364      0.010396      0.007037
     -1.75368      0.13209      9.79161         0.004291     -0.007393      0.000143
     -1.74032      1.34846      2.42580         0.011806      0.010240     -0.005605
     -1.72459      1.13082      7.35267        -0.012061      0.010851      0.008914
     -1.03445      1.88963      4.89498         0.049617     -0.031418      0.002177
     -0.80005      3.52088      6.96640        -0.027582      0.001049     -0.008623
     -0.74268     -1.34213      7.78111        -0.007235     -0.000557     -0.005966
     -0.52500     -1.04341     11.90046         0.002278     -0.000634     -0.002443
     -4.35682      1.98475      9.66151        -0.028617     -0.107727      0.023658
      0.73325     -3.49111      7.67613         0.020151      0.008423     -0.014324
      0.84559      5.56976      6.65867        -0.005854      0.007104      0.009571
      0.77655      1.11158      3.03902         0.011409      0.018728     -0.069020
      0.87895     -1.86737      9.82954         0.002475      0.004976     -0.012199
      0.87812      1.43722      6.72700         0.001138      0.026546      0.079081
      1.47184     -4.92064      9.80204        -0.043801     -0.018011     -0.006423
      1.92386     -1.15703      7.51206        -0.009145     -0.008292     -0.037703
      1.96776     -0.40596      4.86519        -0.017127      0.063537      0.010677
     -2.08373      1.06457     12.21639         0.022439      0.011267     -0.009339
     -5.85222     -1.32535      7.24098         0.000597      0.009132      0.001684
     -1.75607      5.93786      7.19817        -0.010696     -0.043069      0.061118
     -0.58681     -5.66313      8.22057        -0.005840      0.022381     -0.108309
      3.70187      0.90265      6.64580         0.003592      0.014601      0.070378
      4.54725      3.39481      6.99069         0.013321      0.011185     -0.002998
     -4.60467     -1.83896      8.15198        -0.011385      0.023651      0.026625
     -1.87175     -0.24865      8.20081        -0.003029      0.003948     -0.001684
     -1.86740     -0.30614     11.36350         0.003619     -0.001149      0.002050
     -0.67004      5.03597      6.39423        -0.017341      0.012896      0.030612
     -0.60238      1.96123      6.47531         0.004105      0.001665      0.026872
     -0.55873      1.96608      3.33928         0.028117      0.006143     -0.013627
      0.73295     -1.93227      8.21965        -0.002470      0.009725     -0.027343
      0.75796     -1.94091     11.43793         0.011081      0.014912     -0.016488
      0.88035     -4.99685      8.29881         0.000049      0.010331     -0.043584
      2.09120      0.24697      3.41190        -0.004834      0.037688     -0.019408
      4.92892      1.87817      6.46915         0.003281      0.010510      0.018075
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46816539 eV

  ML energy  without entropy=     -320.46816539  ML energy(sigma->0) =     -320.46816539

      MLFF:  cpu time      0.0101: real time      0.0190
     LOOP+:  cpu time      0.0101: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.70623694 E(eV): -.32046817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      465  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76681   -12.17116   -14.09965     2.12467    -1.42501    -0.22312
  in kB     -27.41424   -24.23678   -28.07705     4.23092    -2.83767    -0.44431
  external pressure =      -26.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.58 kB
  Total+kin.   -27.414     -24.237     -28.077       4.231      -2.838      -0.444
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12783      0.23977      6.49605         0.001073      0.058513      0.048465
      0.30186     -3.99065      4.79601        -0.036742     -0.066418     -0.008352
      1.04504     -2.80008      4.78544         0.024700     -0.103947     -0.026174
      0.34548     -1.99940      5.09480         0.024115     -0.003248     -0.026651
      1.42849     -2.60449      3.76514         0.027752     -0.041122     -0.001857
      1.85274     -2.84576      5.53564        -0.006054     -0.033472      0.006999
     -5.02621     -1.75459      9.72187        -0.007602      0.032455      0.015470
     -4.20605     -3.37484      7.78981        -0.006239      0.014592      0.017781
     -3.34088     -0.85917      7.87560        -0.006375      0.010372      0.007003
     -1.75366      0.13205      9.79161         0.004152     -0.007351      0.000163
     -1.74026      1.34851      2.42578         0.011746      0.010356     -0.005652
     -1.72464      1.13087      7.35271        -0.012034      0.010706      0.008790
     -1.03423      1.88950      4.89498         0.049678     -0.031464      0.002198
     -0.80018      3.52088      6.96636        -0.027286      0.001017     -0.008671
     -0.74272     -1.34214      7.78108        -0.007186     -0.000504     -0.005928
     -0.52499     -1.04341     11.90045         0.002270     -0.000696     -0.002495
     -4.35694      1.98428      9.66161        -0.028779     -0.106040      0.023530
      0.73334     -3.49107      7.67607         0.019966      0.008325     -0.014082
      0.84556      5.56979      6.65871        -0.005864      0.007170      0.009666
      0.77660      1.11166      3.03871         0.011393      0.018594     -0.068505
      0.87896     -1.86735      9.82949         0.002546      0.005070     -0.012149
      0.87812      1.43733      6.72734         0.001206      0.026419      0.078770
      1.47165     -4.92072      9.80201        -0.043814     -0.018141     -0.006389
      1.92382     -1.15706      7.51190        -0.009014     -0.008044     -0.037115
      1.96769     -0.40568      4.86523        -0.017307      0.062680      0.010571
     -2.08363      1.06462     12.21635         0.022351      0.011141     -0.009189
     -5.85222     -1.32531      7.24099         0.000572      0.009234      0.001651
     -1.75611      5.93767      7.19844        -0.010685     -0.042686      0.060373
     -0.58684     -5.66303      8.22009        -0.005835      0.021855     -0.107205
      3.70189      0.90272      6.64611         0.003355      0.014575      0.069901
      4.54731      3.39486      6.99067         0.013320      0.011189     -0.003073
     -4.60470     -1.83890      8.15204        -0.011504      0.023776      0.026546
     -1.87176     -0.24864      8.20080        -0.003111      0.003856     -0.001647
     -1.86739     -0.30614     11.36350         0.003646     -0.001184      0.002103
     -0.67008      5.03600      6.39430        -0.017121      0.012779      0.030270
     -0.60237      1.96124      6.47538         0.004203      0.001485      0.026802
     -0.55866      1.96609      3.33925         0.028059      0.006163     -0.013580
      0.73295     -1.93224      8.21959        -0.002484      0.009701     -0.027136
      0.75798     -1.94088     11.43789         0.011146      0.014921     -0.016547
      0.88035     -4.99683      8.29871        -0.000210      0.010004     -0.043349
      2.09119      0.24707      3.41185        -0.004997      0.036931     -0.019247
      4.92893      1.87820      6.46919         0.002992      0.010436      0.017942
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46871574 eV

  ML energy  without entropy=     -320.46871574  ML energy(sigma->0) =     -320.46871574

      MLFF:  cpu time      0.0122: real time      0.0124
     LOOP+:  cpu time      0.0122: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.70841277 E(eV): -.32046872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      466  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76521   -12.17556   -14.10460     2.11904    -1.42482    -0.22338
  in kB     -27.41106   -24.24555   -28.08690     4.21970    -2.83728    -0.44482
  external pressure =      -26.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.58 kB
  Total+kin.   -27.411     -24.245     -28.087       4.220      -2.837      -0.445
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.23993      6.49618         0.000793      0.057914      0.047957
      0.30164     -3.99104      4.79596        -0.035406     -0.066273     -0.008555
      1.04518     -2.80068      4.78529         0.025079     -0.103219     -0.026254
      0.34605     -1.99947      5.09418         0.023725     -0.003533     -0.026570
      1.42914     -2.60546      3.76509         0.027598     -0.040731     -0.001904
      1.85260     -2.84655      5.53580        -0.005926     -0.032895      0.006934
     -5.02624     -1.75445      9.72194        -0.007659      0.032455      0.015379
     -4.20608     -3.37477      7.78989        -0.006226      0.014624      0.017972
     -3.34091     -0.85912      7.87563        -0.006385      0.010348      0.006967
     -1.75365      0.13202      9.79161         0.004014     -0.007308      0.000183
     -1.74021      1.34855      2.42575         0.011684      0.010471     -0.005696
     -1.72469      1.13092      7.35275        -0.012006      0.010570      0.008672
     -1.03402      1.88936      4.89499         0.049730     -0.031507      0.002218
     -0.80030      3.52089      6.96632        -0.026991      0.000985     -0.008720
     -0.74275     -1.34214      7.78106        -0.007137     -0.000452     -0.005891
     -0.52498     -1.04341     11.90044         0.002262     -0.000756     -0.002547
     -4.35707      1.98381      9.66171        -0.028925     -0.104378      0.023396
      0.73343     -3.49104      7.67601         0.019780      0.008227     -0.013844
      0.84554      5.56982      6.65875        -0.005873      0.007233      0.009757
      0.77665      1.11175      3.03841         0.011376      0.018461     -0.067994
      0.87897     -1.86732      9.82943         0.002616      0.005164     -0.012098
      0.87813      1.43745      6.72769         0.001273      0.026289      0.078460
      1.47146     -4.92080      9.80198        -0.043819     -0.018267     -0.006354
      1.92378     -1.15710      7.51173        -0.008883     -0.007802     -0.036538
      1.96761     -0.40541      4.86528        -0.017483      0.061841      0.010467
     -2.08353      1.06467     12.21631         0.022258      0.011017     -0.009041
     -5.85222     -1.32527      7.24100         0.000548      0.009336      0.001618
     -1.75616      5.93748      7.19871        -0.010676     -0.042305      0.059637
     -0.58686     -5.66293      8.21962        -0.005828      0.021330     -0.106108
      3.70190      0.90278      6.64641         0.003119      0.014541      0.069422
      4.54737      3.39491      6.99066         0.013318      0.011190     -0.003147
     -4.60473     -1.83885      8.15211        -0.011619      0.023895      0.026464
     -1.87177     -0.24863      8.20080        -0.003192      0.003767     -0.001611
     -1.86738     -0.30615     11.36351         0.003669     -0.001216      0.002155
     -0.67013      5.03603      6.39438        -0.016906      0.012667      0.029932
     -0.60236      1.96124      6.47545         0.004303      0.001307      0.026730
     -0.55859      1.96611      3.33921         0.028000      0.006180     -0.013532
      0.73294     -1.93222      8.21952        -0.002496      0.009675     -0.026929
      0.75801     -1.94084     11.43785         0.011207      0.014929     -0.016600
      0.88035     -4.99680      8.29860        -0.000468      0.009681     -0.043109
      2.09118      0.24716      3.41181        -0.005158      0.036185     -0.019087
      4.92893      1.87823      6.46924         0.002707      0.010359      0.017810
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46926027 eV

  ML energy  without entropy=     -320.46926027  ML energy(sigma->0) =     -320.46926027

      MLFF:  cpu time      0.0126: real time      0.0129
     LOOP+:  cpu time      0.0126: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.71058225 E(eV): -.32046926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      467  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76360   -12.17993   -14.10951     2.11341    -1.42461    -0.22366
  in kB     -27.40785   -24.25423   -28.09666     4.20850    -2.83687    -0.44538
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.59 kB
  Total+kin.   -27.408     -24.254     -28.097       4.208      -2.837      -0.445
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24008      6.49630         0.000519      0.057318      0.047450
      0.30143     -3.99143      4.79592        -0.034099     -0.066116     -0.008750
      1.04532     -2.80129      4.78513         0.025453     -0.102493     -0.026332
      0.34661     -1.99955      5.09356         0.023346     -0.003808     -0.026489
      1.42979     -2.60642      3.76505         0.027447     -0.040348     -0.001951
      1.85246     -2.84733      5.53597        -0.005798     -0.032330      0.006868
     -5.02628     -1.75431      9.72201        -0.007715      0.032454      0.015287
     -4.20611     -3.37471      7.78996        -0.006212      0.014652      0.018159
     -3.34094     -0.85907      7.87566        -0.006395      0.010325      0.006931
     -1.75363      0.13199      9.79161         0.003877     -0.007263      0.000203
     -1.74016      1.34860      2.42573         0.011621      0.010585     -0.005738
     -1.72474      1.13096      7.35279        -0.011976      0.010436      0.008554
     -1.03380      1.88922      4.89500         0.049775     -0.031548      0.002237
     -0.80042      3.52089      6.96628        -0.026696      0.000954     -0.008770
     -0.74278     -1.34214      7.78103        -0.007089     -0.000401     -0.005852
     -0.52497     -1.04342     11.90043         0.002253     -0.000815     -0.002598
     -4.35719      1.98335      9.66182        -0.029055     -0.102739      0.023257
      0.73352     -3.49100      7.67595         0.019592      0.008127     -0.013609
      0.84551      5.56985      6.65880        -0.005881      0.007292      0.009847
      0.77670      1.11183      3.03811         0.011358      0.018329     -0.067486
      0.87899     -1.86730      9.82938         0.002684      0.005255     -0.012046
      0.87813      1.43756      6.72803         0.001338      0.026156      0.078149
      1.47127     -4.92088      9.80196        -0.043816     -0.018388     -0.006318
      1.92374     -1.15714      7.51157        -0.008754     -0.007565     -0.035970
      1.96754     -0.40513      4.86533        -0.017655      0.061019      0.010364
     -2.08343      1.06472     12.21627         0.022163      0.010895     -0.008895
     -5.85221     -1.32523      7.24101         0.000524      0.009437      0.001584
     -1.75621      5.93729      7.19897        -0.010667     -0.041929      0.058910
     -0.58689     -5.66283      8.21915        -0.005819      0.020808     -0.105018
      3.70192      0.90284      6.64672         0.002885      0.014507      0.068945
      4.54743      3.39496      6.99065         0.013314      0.011190     -0.003219
     -4.60476     -1.83879      8.15218        -0.011731      0.024009      0.026379
     -1.87178     -0.24862      8.20080        -0.003270      0.003681     -0.001576
     -1.86737     -0.30615     11.36351         0.003689     -0.001245      0.002208
     -0.67017      5.03607      6.39445        -0.016696      0.012559      0.029597
     -0.60235      1.96124      6.47551         0.004404      0.001130      0.026655
     -0.55852      1.96612      3.33918         0.027938      0.006194     -0.013482
      0.73294     -1.93219      8.21945        -0.002505      0.009646     -0.026723
      0.75804     -1.94080     11.43781         0.011266      0.014934     -0.016648
      0.88035     -4.99678      8.29849        -0.000723      0.009361     -0.042864
      2.09116      0.24725      3.41176        -0.005319      0.035451     -0.018929
      4.92894      1.87825      6.46928         0.002425      0.010281      0.017678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.46979907 eV

  ML energy  without entropy=     -320.46979907  ML energy(sigma->0) =     -320.46979907

      MLFF:  cpu time      0.0154: real time      0.0157
     LOOP+:  cpu time      0.0154: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.71274549 E(eV): -.32046980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      468  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76197   -12.18424   -14.11436     2.10780    -1.42440    -0.22396
  in kB     -27.40461   -24.26282   -28.10634     4.19732    -2.83646    -0.44598
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.59 kB
  Total+kin.   -27.405     -24.263     -28.106       4.197      -2.836      -0.446
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24023      6.49643         0.000250      0.056726      0.046945
      0.30122     -3.99182      4.79587        -0.032820     -0.065946     -0.008937
      1.04547     -2.80190      4.78498         0.025821     -0.101770     -0.026406
      0.34717     -1.99963      5.09293         0.022978     -0.004072     -0.026409
      1.43044     -2.60738      3.76501         0.027298     -0.039972     -0.001997
      1.85232     -2.84811      5.53613        -0.005671     -0.031775      0.006802
     -5.02631     -1.75416      9.72208        -0.007770      0.032452      0.015196
     -4.20614     -3.37464      7.79004        -0.006198      0.014678      0.018341
     -3.34097     -0.85903      7.87569        -0.006405      0.010303      0.006895
     -1.75361      0.13196      9.79161         0.003742     -0.007217      0.000223
     -1.74011      1.34864      2.42570         0.011557      0.010697     -0.005778
     -1.72480      1.13101      7.35283        -0.011945      0.010305      0.008439
     -1.03358      1.88908      4.89501         0.049811     -0.031588      0.002256
     -0.80053      3.52090      6.96625        -0.026401      0.000923     -0.008821
     -0.74281     -1.34214      7.78100        -0.007041     -0.000352     -0.005813
     -0.52496     -1.04342     11.90042         0.002243     -0.000871     -0.002648
     -4.35732      1.98289      9.66192        -0.029171     -0.101123      0.023114
      0.73360     -3.49097      7.67589         0.019403      0.008027     -0.013378
      0.84548      5.56989      6.65884        -0.005889      0.007347      0.009933
      0.77675      1.11191      3.03781         0.011339      0.018196     -0.066981
      0.87900     -1.86728      9.82933         0.002751      0.005345     -0.011993
      0.87814      1.43768      6.72838         0.001402      0.026019      0.077839
      1.47108     -4.92096      9.80193        -0.043805     -0.018505     -0.006281
      1.92370     -1.15717      7.51141        -0.008626     -0.007335     -0.035411
      1.96746     -0.40486      4.86537        -0.017823      0.060213      0.010262
     -2.08333      1.06477     12.21623         0.022063      0.010776     -0.008752
     -5.85221     -1.32519      7.24101         0.000501      0.009537      0.001550
     -1.75626      5.93711      7.19923        -0.010660     -0.041555      0.058193
     -0.58692     -5.66274      8.21868        -0.005807      0.020288     -0.103936
      3.70193      0.90291      6.64703         0.002654      0.014473      0.068469
      4.54748      3.39501      6.99063         0.013308      0.011187     -0.003290
     -4.60478     -1.83873      8.15224        -0.011840      0.024118      0.026292
     -1.87178     -0.24861      8.20079        -0.003346      0.003598     -0.001541
     -1.86736     -0.30615     11.36352         0.003706     -0.001271      0.002260
     -0.67021      5.03610      6.39453        -0.016490      0.012455      0.029265
     -0.60234      1.96125      6.47558         0.004506      0.000956      0.026577
     -0.55845      1.96614      3.33915         0.027875      0.006206     -0.013431
      0.73293     -1.93217      8.21938        -0.002513      0.009615     -0.026517
      0.75807     -1.94077     11.43777         0.011321      0.014938     -0.016691
      0.88035     -4.99675      8.29838        -0.000976      0.009045     -0.042614
      2.09115      0.24734      3.41171        -0.005478      0.034729     -0.018772
      4.92895      1.87828      6.46933         0.002146      0.010202      0.017548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47033225 eV

  ML energy  without entropy=     -320.47033225  ML energy(sigma->0) =     -320.47033225

      MLFF:  cpu time      0.0114: real time      0.0153
     LOOP+:  cpu time      0.0114: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.71490262 E(eV): -.32047033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      469  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76034   -12.18850   -14.11918     2.10220    -1.42419    -0.22429
  in kB     -27.40135   -24.27132   -28.11592     4.18616    -2.83603    -0.44663
  external pressure =      -26.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.60 kB
  Total+kin.   -27.401     -24.271     -28.116       4.186      -2.836      -0.447
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24038      6.49655        -0.000014      0.056137      0.046443
      0.30102     -3.99221      4.79581        -0.031569     -0.065764     -0.009117
      1.04562     -2.80250      4.78482         0.026184     -0.101049     -0.026477
      0.34772     -1.99972      5.09230         0.022621     -0.004325     -0.026328
      1.43109     -2.60834      3.76496         0.027151     -0.039603     -0.002043
      1.85218     -2.84887      5.53629        -0.005543     -0.031232      0.006734
     -5.02634     -1.75402      9.72214        -0.007823      0.032448      0.015104
     -4.20616     -3.37458      7.79012        -0.006183      0.014701      0.018519
     -3.34099     -0.85898      7.87572        -0.006414      0.010280      0.006858
     -1.75359      0.13193      9.79161         0.003608     -0.007171      0.000242
     -1.74006      1.34869      2.42568         0.011491      0.010807     -0.005815
     -1.72485      1.13106      7.35287        -0.011912      0.010178      0.008324
     -1.03336      1.88894      4.89502         0.049839     -0.031625      0.002274
     -0.80065      3.52090      6.96621        -0.026108      0.000893     -0.008873
     -0.74284     -1.34214      7.78098        -0.006993     -0.000305     -0.005773
     -0.52495     -1.04342     11.90041         0.002232     -0.000926     -0.002697
     -4.35745      1.98243      9.66202        -0.029271     -0.099531      0.022966
      0.73369     -3.49093      7.67582         0.019212      0.007926     -0.013150
      0.84546      5.56992      6.65888        -0.005895      0.007400      0.010018
      0.77680      1.11199      3.03751         0.011318      0.018064     -0.066481
      0.87901     -1.86726      9.82927         0.002816      0.005434     -0.011939
      0.87815      1.43779      6.72872         0.001465      0.025880      0.077529
      1.47089     -4.92104      9.80190        -0.043786     -0.018619     -0.006243
      1.92366     -1.15720      7.51125        -0.008500     -0.007110     -0.034861
      1.96738     -0.40459      4.86542        -0.017988      0.059424      0.010161
     -2.08324      1.06482     12.21619         0.021960      0.010660     -0.008611
     -5.85221     -1.32515      7.24102         0.000478      0.009636      0.001516
     -1.75630      5.93692      7.19950        -0.010654     -0.041185      0.057485
     -0.58694     -5.66265      8.21822        -0.005794      0.019771     -0.102861
      3.70194      0.90297      6.64733         0.002426      0.014437      0.067995
      4.54754      3.39506      6.99062         0.013301      0.011184     -0.003361
     -4.60481     -1.83867      8.15231        -0.011946      0.024222      0.026202
     -1.87179     -0.24861      8.20079        -0.003421      0.003518     -0.001507
     -1.86735     -0.30616     11.36353         0.003719     -0.001295      0.002311
     -0.67025      5.03613      6.39460        -0.016289      0.012354      0.028936
     -0.60233      1.96125      6.47565         0.004609      0.000783      0.026496
     -0.55838      1.96616      3.33911         0.027809      0.006216     -0.013378
      0.73292     -1.93215      8.21932        -0.002519      0.009582     -0.026312
      0.75810     -1.94073     11.43773         0.011372      0.014940     -0.016729
      0.88035     -4.99673      8.29827        -0.001226      0.008731     -0.042359
      2.09114      0.24743      3.41166        -0.005636      0.034018     -0.018616
      4.92895      1.87831      6.46937         0.001871      0.010120      0.017418
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47085989 eV

  ML energy  without entropy=     -320.47085989  ML energy(sigma->0) =     -320.47085989

      MLFF:  cpu time      0.0100: real time      0.0233
     LOOP+:  cpu time      0.0100: real time      0.0233

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.71705376 E(eV): -.32047086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      470  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75869   -12.19273   -14.12394     2.09661    -1.42397    -0.22463
  in kB     -27.39807   -24.27972   -28.12541     4.17504    -2.83560    -0.44732
  external pressure =      -26.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.60 kB
  Total+kin.   -27.398     -24.280     -28.125       4.175      -2.836      -0.447
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24053      6.49668        -0.000273      0.055552      0.045944
      0.30082     -3.99260      4.79576        -0.030346     -0.065571     -0.009289
      1.04577     -2.80311      4.78467         0.026541     -0.100332     -0.026545
      0.34827     -1.99981      5.09167         0.022274     -0.004568     -0.026247
      1.43174     -2.60929      3.76491         0.027007     -0.039241     -0.002089
      1.85205     -2.84963      5.53645        -0.005415     -0.030700      0.006667
     -5.02638     -1.75388      9.72221        -0.007876      0.032442      0.015011
     -4.20619     -3.37451      7.79020        -0.006167      0.014721      0.018693
     -3.34102     -0.85894      7.87576        -0.006423      0.010258      0.006820
     -1.75358      0.13189      9.79161         0.003475     -0.007123      0.000262
     -1.74001      1.34874      2.42565         0.011425      0.010916     -0.005850
     -1.72490      1.13110      7.35290        -0.011878      0.010052      0.008212
     -1.03314      1.88880      4.89503         0.049859     -0.031661      0.002291
     -0.80077      3.52090      6.96617        -0.025815      0.000863     -0.008926
     -0.74287     -1.34215      7.78095        -0.006946     -0.000259     -0.005733
     -0.52494     -1.04343     11.90039         0.002220     -0.000979     -0.002746
     -4.35758      1.98198      9.66213        -0.029357     -0.097962      0.022814
      0.73378     -3.49089      7.67576         0.019020      0.007825     -0.012926
      0.84543      5.56995      6.65893        -0.005900      0.007449      0.010099
      0.77685      1.11207      3.03722         0.011295      0.017933     -0.065984
      0.87902     -1.86723      9.82922         0.002881      0.005520     -0.011884
      0.87815      1.43791      6.72907         0.001526      0.025738      0.077218
      1.47069     -4.92112      9.80187        -0.043761     -0.018728     -0.006204
      1.92362     -1.15724      7.51109        -0.008374     -0.006892     -0.034321
      1.96730     -0.40432      4.86546        -0.018149      0.058651      0.010062
     -2.08314      1.06486     12.21615         0.021854      0.010545     -0.008472
     -5.85221     -1.32511      7.24103         0.000455      0.009733      0.001482
     -1.75635      5.93673      7.19976        -0.010649     -0.040819      0.056786
     -0.58697     -5.66256      8.21775        -0.005778      0.019257     -0.101793
      3.70196      0.90304      6.64764         0.002201      0.014401      0.067522
      4.54760      3.39511      6.99061         0.013293      0.011178     -0.003429
     -4.60484     -1.83860      8.15238        -0.012048      0.024321      0.026110
     -1.87180     -0.24860      8.20078        -0.003493      0.003441     -0.001473
     -1.86734     -0.30616     11.36353         0.003729     -0.001316      0.002363
     -0.67030      5.03616      6.39468        -0.016092      0.012256      0.028610
     -0.60232      1.96125      6.47572         0.004712      0.000611      0.026412
     -0.55831      1.96617      3.33908         0.027741      0.006223     -0.013324
      0.73292     -1.93212      8.21925        -0.002523      0.009547     -0.026108
      0.75813     -1.94069     11.43768         0.011421      0.014940     -0.016763
      0.88035     -4.99671      8.29816        -0.001473      0.008421     -0.042100
      2.09112      0.24752      3.41161        -0.005793      0.033319     -0.018462
      4.92896      1.87833      6.46942         0.001599      0.010038      0.017289
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47138210 eV

  ML energy  without entropy=     -320.47138210  ML energy(sigma->0) =     -320.47138210

      MLFF:  cpu time      0.0110: real time      0.0132
     LOOP+:  cpu time      0.0110: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.71919902 E(eV): -.32047138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      471  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75702   -12.19690   -14.12866     2.09103    -1.42375    -0.22501
  in kB     -27.39475   -24.28805   -28.13481     4.16393    -2.83515    -0.44806
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.61 kB
  Total+kin.   -27.395     -24.288     -28.135       4.164      -2.835      -0.448
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24068      6.49680        -0.000526      0.054970      0.045449
      0.30063     -3.99299      4.79571        -0.029149     -0.065366     -0.009453
      1.04593     -2.80371      4.78451         0.026893     -0.099618     -0.026610
      0.34882     -1.99992      5.09104         0.021938     -0.004800     -0.026167
      1.43239     -2.61024      3.76486         0.026864     -0.038885     -0.002134
      1.85191     -2.85038      5.53661        -0.005288     -0.030179      0.006599
     -5.02641     -1.75373      9.72228        -0.007927      0.032436      0.014919
     -4.20622     -3.37445      7.79029        -0.006151      0.014738      0.018862
     -3.34105     -0.85889      7.87579        -0.006432      0.010237      0.006782
     -1.75356      0.13186      9.79162         0.003344     -0.007074      0.000281
     -1.73996      1.34878      2.42562         0.011357      0.011022     -0.005883
     -1.72496      1.13115      7.35294        -0.011843      0.009930      0.008101
     -1.03291      1.88866      4.89504         0.049872     -0.031695      0.002308
     -0.80089      3.52091      6.96613        -0.025523      0.000834     -0.008979
     -0.74290     -1.34215      7.78093        -0.006899     -0.000215     -0.005692
     -0.52493     -1.04343     11.90038         0.002208     -0.001029     -0.002793
     -4.35771      1.98153      9.66223        -0.029429     -0.096416      0.022657
      0.73386     -3.49086      7.67571         0.018826      0.007723     -0.012704
      0.84541      5.56998      6.65897        -0.005905      0.007495      0.010179
      0.77690      1.11215      3.03692         0.011272      0.017802     -0.065492
      0.87903     -1.86721      9.82917         0.002944      0.005606     -0.011829
      0.87816      1.43803      6.72942         0.001587      0.025592      0.076908
      1.47049     -4.92121      9.80184        -0.043727     -0.018833     -0.006164
      1.92358     -1.15727      7.51093        -0.008251     -0.006680     -0.033790
      1.96722     -0.40405      4.86551        -0.018307      0.057893      0.009964
     -2.08304      1.06491     12.21611         0.021745      0.010433     -0.008336
     -5.85221     -1.32506      7.24103         0.000433      0.009829      0.001448
     -1.75640      5.93655      7.20001        -0.010645     -0.040457      0.056096
     -0.58699     -5.66247      8.21729        -0.005760      0.018745     -0.100733
      3.70197      0.90310      6.64794         0.001980      0.014364      0.067050
      4.54766      3.39516      6.99059         0.013282      0.011171     -0.003497
     -4.60487     -1.83854      8.15244        -0.012147      0.024415      0.026016
     -1.87181     -0.24859      8.20078        -0.003563      0.003366     -0.001440
     -1.86733     -0.30616     11.36354         0.003736     -0.001335      0.002413
     -0.67034      5.03619      6.39475        -0.015899      0.012162      0.028288
     -0.60231      1.96125      6.47578         0.004817      0.000442      0.026325
     -0.55824      1.96619      3.33904         0.027671      0.006228     -0.013268
      0.73291     -1.93210      8.21918        -0.002526      0.009510     -0.025904
      0.75815     -1.94065     11.43764         0.011466      0.014938     -0.016792
      0.88034     -4.99668      8.29806        -0.001718      0.008115     -0.041836
      2.09111      0.24761      3.41157        -0.005948      0.032630     -0.018310
      4.92897      1.87836      6.46946         0.001330      0.009954      0.017161
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47189894 eV

  ML energy  without entropy=     -320.47189894  ML energy(sigma->0) =     -320.47189894

      MLFF:  cpu time      0.0099: real time      0.0183
     LOOP+:  cpu time      0.0099: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.72133853 E(eV): -.32047190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      472  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75534   -12.20104   -14.13336     2.08547    -1.42352    -0.22540
  in kB     -27.39140   -24.29628   -28.14417     4.15286    -2.83469    -0.44885
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.61 kB
  Total+kin.   -27.391     -24.296     -28.144       4.153      -2.835      -0.449
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24083      6.49692        -0.000775      0.054392      0.044957
      0.30045     -3.99339      4.79565        -0.027979     -0.065151     -0.009611
      1.04609     -2.80432      4.78435         0.027240     -0.098907     -0.026672
      0.34935     -2.00003      5.09041         0.021611     -0.005022     -0.026090
      1.43304     -2.61119      3.76481         0.026724     -0.038535     -0.002179
      1.85178     -2.85113      5.53678        -0.005160     -0.029668      0.006530
     -5.02645     -1.75358      9.72235        -0.007977      0.032428      0.014826
     -4.20625     -3.37438      7.79037        -0.006134      0.014753      0.019026
     -3.34108     -0.85884      7.87582        -0.006440      0.010216      0.006744
     -1.75354      0.13183      9.79162         0.003214     -0.007025      0.000300
     -1.73990      1.34883      2.42560         0.011289      0.011126     -0.005913
     -1.72501      1.13119      7.35298        -0.011807      0.009810      0.007992
     -1.03269      1.88852      4.89505         0.049877     -0.031726      0.002324
     -0.80101      3.52091      6.96609        -0.025232      0.000805     -0.009034
     -0.74294     -1.34215      7.78090        -0.006852     -0.000172     -0.005650
     -0.52492     -1.04344     11.90037         0.002195     -0.001079     -0.002836
     -4.35784      1.98108      9.66233        -0.029487     -0.094892      0.022497
      0.73395     -3.49082      7.67565         0.018630      0.007620     -0.012486
      0.84538      5.57002      6.65902        -0.005909      0.007538      0.010256
      0.77695      1.11223      3.03662         0.011247      0.017672     -0.065003
      0.87905     -1.86718      9.82911         0.003005      0.005689     -0.011772
      0.87816      1.43814      6.72977         0.001645      0.025445      0.076598
      1.47030     -4.92129      9.80182        -0.043687     -0.018934     -0.006123
      1.92355     -1.15730      7.51078        -0.008129     -0.006474     -0.033269
      1.96714     -0.40378      4.86556        -0.018461      0.057150      0.009867
     -2.08294      1.06496     12.21607         0.021632      0.010323     -0.008202
     -5.85220     -1.32502      7.24104         0.000412      0.009923      0.001414
     -1.75645      5.93636      7.20027        -0.010642     -0.040099      0.055415
     -0.58702     -5.66238      8.21683        -0.005740      0.018237     -0.099680
      3.70198      0.90317      6.64825         0.001761      0.014326      0.066580
      4.54772      3.39521      6.99058         0.013270      0.011163     -0.003563
     -4.60491     -1.83848      8.15251        -0.012242      0.024504      0.025920
     -1.87182     -0.24858      8.20078        -0.003630      0.003295     -0.001407
     -1.86732     -0.30617     11.36354         0.003741     -0.001351      0.002463
     -0.67038      5.03622      6.39483        -0.015711      0.012071      0.027968
     -0.60230      1.96126      6.47585         0.004921      0.000274      0.026236
     -0.55817      1.96620      3.33901         0.027598      0.006232     -0.013211
      0.73290     -1.93207      8.21911        -0.002527      0.009471     -0.025700
      0.75818     -1.94061     11.43760         0.011508      0.014936     -0.016817
      0.88034     -4.99666      8.29795        -0.001959      0.007813     -0.041568
      2.09109      0.24770      3.41152        -0.006103      0.031953     -0.018160
      4.92897      1.87838      6.46951         0.001065      0.009870      0.017035
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47241053 eV

  ML energy  without entropy=     -320.47241053  ML energy(sigma->0) =     -320.47241053

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.72347238 E(eV): -.32047241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      473  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75364   -12.20513   -14.13799     2.07992    -1.42328    -0.22582
  in kB     -27.38802   -24.30443   -28.15338     4.14181    -2.83423    -0.44968
  external pressure =      -26.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.62 kB
  Total+kin.   -27.388     -24.304     -28.153       4.142      -2.834      -0.450
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24098      6.49705        -0.001018      0.053818      0.044468
      0.30027     -3.99378      4.79559        -0.026835     -0.064926     -0.009762
      1.04625     -2.80492      4.78419         0.027582     -0.098198     -0.026731
      0.34989     -2.00014      5.08978         0.021295     -0.005235     -0.026008
      1.43369     -2.61213      3.76476         0.026586     -0.038192     -0.002224
      1.85165     -2.85186      5.53694        -0.005033     -0.029168      0.006461
     -5.02649     -1.75344      9.72242        -0.008025      0.032419      0.014732
     -4.20627     -3.37431      7.79046        -0.006117      0.014765      0.019186
     -3.34111     -0.85880      7.87585        -0.006447      0.010195      0.006705
     -1.75353      0.13180      9.79162         0.003085     -0.006974      0.000319
     -1.73985      1.34888      2.42557         0.011219      0.011229     -0.005940
     -1.72506      1.13124      7.35302        -0.011770      0.009692      0.007884
     -1.03246      1.88837      4.89506         0.049875     -0.031756      0.002339
     -0.80112      3.52092      6.96605        -0.024942      0.000777     -0.009089
     -0.74297     -1.34215      7.78087        -0.006805     -0.000130     -0.005607
     -0.52491     -1.04344     11.90036         0.002180     -0.001126     -0.002881
     -4.35798      1.98064      9.66244        -0.029532     -0.093391      0.022333
      0.73404     -3.49079      7.67559         0.018433      0.007517     -0.012271
      0.84535      5.57005      6.65906        -0.005912      0.007578      0.010330
      0.77700      1.11232      3.03632         0.011220      0.017543     -0.064518
      0.87906     -1.86716      9.82906         0.003066      0.005771     -0.011715
      0.87817      1.43826      6.73012         0.001703      0.025294      0.076288
      1.47010     -4.92138      9.80179        -0.043640     -0.019031     -0.006081
      1.92351     -1.15733      7.51062        -0.008008     -0.006273     -0.032756
      1.96706     -0.40352      4.86560        -0.018612      0.056421      0.009771
     -2.08284      1.06501     12.21603         0.021516      0.010215     -0.008070
     -5.85220     -1.32497      7.24105         0.000391      0.010016      0.001380
     -1.75649      5.93618      7.20053        -0.010640     -0.039744      0.054743
     -0.58705     -5.66229      8.21637        -0.005718      0.017732     -0.098635
      3.70199      0.90323      6.64856         0.001545      0.014288      0.066111
      4.54778      3.39526      6.99056         0.013256      0.011153     -0.003628
     -4.60494     -1.83842      8.15258        -0.012335      0.024589      0.025821
     -1.87183     -0.24857      8.20077        -0.003696      0.003226     -0.001376
     -1.86731     -0.30617     11.36355         0.003742     -0.001366      0.002513
     -0.67042      5.03626      6.39490        -0.015526      0.011984      0.027652
     -0.60228      1.96126      6.47592         0.005026      0.000109      0.026145
     -0.55810      1.96622      3.33897         0.027523      0.006233     -0.013153
      0.73290     -1.93205      8.21905        -0.002527      0.009429     -0.025498
      0.75821     -1.94057     11.43755         0.011547      0.014931     -0.016838
      0.88033     -4.99664      8.29784        -0.002198      0.007514     -0.041296
      2.09108      0.24778      3.41147        -0.006256      0.031288     -0.018012
      4.92897      1.87841      6.46955         0.000803      0.009784      0.016909
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47291692 eV

  ML energy  without entropy=     -320.47291692  ML energy(sigma->0) =     -320.47291692

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.72560070 E(eV): -.32047292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      474  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75193   -12.20918   -14.14257     2.07439    -1.42305    -0.22626
  in kB     -27.38461   -24.31249   -28.16250     4.13079    -2.83375    -0.45056
  external pressure =      -26.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.62 kB
  Total+kin.   -27.385     -24.312     -28.162       4.131      -2.834      -0.451
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24113      6.49717        -0.001256      0.053248      0.043984
      0.30010     -3.99418      4.79554        -0.025717     -0.064690     -0.009907
      1.04642     -2.80553      4.78402         0.027918     -0.097493     -0.026787
      0.35042     -2.00026      5.08914         0.020988     -0.005437     -0.025927
      1.43434     -2.61307      3.76471         0.026451     -0.037855     -0.002268
      1.85153     -2.85259      5.53710        -0.004907     -0.028678      0.006392
     -5.02652     -1.75329      9.72248        -0.008073      0.032409      0.014639
     -4.20630     -3.37425      7.79054        -0.006098      0.014774      0.019342
     -3.34114     -0.85875      7.87588        -0.006454      0.010174      0.006666
     -1.75351      0.13176      9.79162         0.002957     -0.006923      0.000338
     -1.73980      1.34893      2.42554         0.011148      0.011329     -0.005966
     -1.72512      1.13128      7.35305        -0.011731      0.009577      0.007778
     -1.03223      1.88823      4.89508         0.049866     -0.031784      0.002354
     -0.80124      3.52092      6.96601        -0.024652      0.000749     -0.009146
     -0.74300     -1.34215      7.78085        -0.006758     -0.000089     -0.005564
     -0.52490     -1.04344     11.90034         0.002165     -0.001172     -0.002925
     -4.35811      1.98021      9.66254        -0.029564     -0.091911      0.022165
      0.73412     -3.49075      7.67553         0.018235      0.007414     -0.012058
      0.84533      5.57009      6.65911        -0.005915      0.007615      0.010402
      0.77705      1.11240      3.03602         0.011192      0.017415     -0.064038
      0.87907     -1.86713      9.82900         0.003125      0.005851     -0.011657
      0.87818      1.43838      6.73047         0.001758      0.025141      0.075979
      1.46990     -4.92146      9.80176        -0.043586     -0.019124     -0.006038
      1.92347     -1.15736      7.51047        -0.007888     -0.006079     -0.032252
      1.96697     -0.40326      4.86565        -0.018760      0.055707      0.009676
     -2.08274      1.06505     12.21599         0.021398      0.010109     -0.007941
     -5.85220     -1.32493      7.24105         0.000370      0.010107      0.001345
     -1.75654      5.93600      7.20078        -0.010638     -0.039394      0.054080
     -0.58707     -5.66221      8.21591        -0.005695      0.017230     -0.097598
      3.70200      0.90330      6.64886         0.001333      0.014249      0.065644
      4.54784      3.39531      6.99054         0.013240      0.011141     -0.003692
     -4.60497     -1.83835      8.15265        -0.012424      0.024669      0.025721
     -1.87184     -0.24856      8.20077        -0.003760      0.003159     -0.001344
     -1.86730     -0.30617     11.36356         0.003740     -0.001377      0.002561
     -0.67046      5.03629      6.39497        -0.015346      0.011899      0.027338
     -0.60227      1.96126      6.47599         0.005131     -0.000055      0.026051
     -0.55802      1.96624      3.33894         0.027446      0.006233     -0.013093
      0.73289     -1.93202      8.21898        -0.002526      0.009386     -0.025296
      0.75824     -1.94054     11.43751         0.011583      0.014926     -0.016854
      0.88033     -4.99662      8.29773        -0.002433      0.007219     -0.041021
      2.09106      0.24787      3.41142        -0.006407      0.030633     -0.017865
      4.92898      1.87843      6.46960         0.000545      0.009698      0.016784
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47341822 eV

  ML energy  without entropy=     -320.47341822  ML energy(sigma->0) =     -320.47341822

      MLFF:  cpu time      0.0097: real time      0.0192
     LOOP+:  cpu time      0.0097: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.72772359 E(eV): -.32047342E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      475  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75021   -12.21319   -14.14710     2.06887    -1.42280    -0.22672
  in kB     -27.38118   -24.32047   -28.17152     4.11980    -2.83327    -0.45148
  external pressure =      -26.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.62 kB
  Total+kin.   -27.381     -24.320     -28.171       4.120      -2.833      -0.452
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12784      0.24127      6.49729        -0.001489      0.052682      0.043503
      0.29993     -3.99458      4.79548        -0.024624     -0.064445     -0.010045
      1.04659     -2.80613      4.78386         0.028249     -0.096791     -0.026840
      0.35094     -2.00039      5.08850         0.020692     -0.005631     -0.025846
      1.43500     -2.61401      3.76466         0.026317     -0.037524     -0.002312
      1.85140     -2.85331      5.53725        -0.004780     -0.028197      0.006322
     -5.02656     -1.75314      9.72255        -0.008119      0.032397      0.014545
     -4.20633     -3.37418      7.79063        -0.006079      0.014782      0.019493
     -3.34117     -0.85870      7.87591        -0.006460      0.010154      0.006626
     -1.75350      0.13173      9.79162         0.002830     -0.006871      0.000356
     -1.73975      1.34899      2.42552         0.011076      0.011427     -0.005989
     -1.72517      1.13133      7.35309        -0.011691      0.009465      0.007673
     -1.03200      1.88808      4.89509         0.049850     -0.031811      0.002369
     -0.80135      3.52092      6.96596        -0.024364      0.000722     -0.009203
     -0.74303     -1.34215      7.78082        -0.006712     -0.000050     -0.005520
     -0.52489     -1.04345     11.90033         0.002149     -0.001216     -0.002968
     -4.35825      1.97978      9.66264        -0.029583     -0.090454      0.021994
      0.73421     -3.49072      7.67548         0.018035      0.007310     -0.011848
      0.84530      5.57012      6.65916        -0.005917      0.007650      0.010472
      0.77710      1.11248      3.03572         0.011162      0.017287     -0.063562
      0.87909     -1.86711      9.82895         0.003183      0.005930     -0.011599
      0.87819      1.43849      6.73082         0.001813      0.024985      0.075669
      1.46970     -4.92155      9.80173        -0.043526     -0.019213     -0.005994
      1.92343     -1.15739      7.51032        -0.007770     -0.005891     -0.031757
      1.96689     -0.40300      4.86569        -0.018905      0.055006      0.009583
     -2.08264      1.06510     12.21596         0.021277      0.010005     -0.007814
     -5.85220     -1.32488      7.24106         0.000350      0.010196      0.001311
     -1.75659      5.93581      7.20103        -0.010638     -0.039047      0.053426
     -0.58710     -5.66213      8.21546        -0.005669      0.016732     -0.096568
      3.70200      0.90336      6.64916         0.001124      0.014209      0.065179
      4.54790      3.39536      6.99053         0.013223      0.011129     -0.003754
     -4.60500     -1.83829      8.15271        -0.012510      0.024745      0.025618
     -1.87185     -0.24855      8.20077        -0.003822      0.003095     -0.001313
     -1.86729     -0.30618     11.36356         0.003735     -0.001387      0.002609
     -0.67050      5.03632      6.39505        -0.015169      0.011817      0.027027
     -0.60226      1.96126      6.47606         0.005236     -0.000217      0.025955
     -0.55795      1.96625      3.33890         0.027366      0.006231     -0.013032
      0.73288     -1.93200      8.21891        -0.002524      0.009341     -0.025095
      0.75827     -1.94050     11.43747         0.011616      0.014919     -0.016866
      0.88032     -4.99660      8.29762        -0.002664      0.006928     -0.040742
      2.09105      0.24795      3.41138        -0.006558      0.029989     -0.017720
      4.92898      1.87846      6.46964         0.000291      0.009611      0.016660
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47391448 eV

  ML energy  without entropy=     -320.47391448  ML energy(sigma->0) =     -320.47391448

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.72984114 E(eV): -.32047391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      476  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74847   -12.21715   -14.15158     2.06337    -1.42256    -0.22721
  in kB     -27.37771   -24.32837   -28.18044     4.10885    -2.83278    -0.45245
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.63 kB
  Total+kin.   -27.378     -24.328     -28.180       4.109      -2.833      -0.452
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12783      0.24142      6.49741        -0.001717      0.052119      0.043027
      0.29977     -3.99498      4.79542        -0.023556     -0.064190     -0.010176
      1.04676     -2.80673      4.78370         0.028574     -0.096092     -0.026890
      0.35146     -2.00052      5.08786         0.020404     -0.005815     -0.025765
      1.43565     -2.61495      3.76460         0.026186     -0.037198     -0.002356
      1.85128     -2.85402      5.53741        -0.004654     -0.027727      0.006252
     -5.02660     -1.75299      9.72262        -0.008164      0.032384      0.014451
     -4.20636     -3.37411      7.79072        -0.006060      0.014787      0.019640
     -3.34120     -0.85866      7.87594        -0.006466      0.010134      0.006586
     -1.75348      0.13170      9.79162         0.002705     -0.006818      0.000375
     -1.73970      1.34904      2.42549         0.011002      0.011522     -0.006010
     -1.72523      1.13137      7.35312        -0.011650      0.009354      0.007571
     -1.03177      1.88793      4.89510         0.049827     -0.031835      0.002383
     -0.80147      3.52093      6.96592        -0.024077      0.000696     -0.009261
     -0.74306     -1.34215      7.78080        -0.006666     -0.000011     -0.005475
     -0.52488     -1.04346     11.90032         0.002132     -0.001258     -0.003010
     -4.35838      1.97935      9.66275        -0.029589     -0.089018      0.021819
      0.73429     -3.49068      7.67542         0.017834      0.007206     -0.011641
      0.84527      5.57016      6.65921        -0.005919      0.007682      0.010539
      0.77716      1.11256      3.03543         0.011131      0.017160     -0.063090
      0.87910     -1.86708      9.82890         0.003239      0.006007     -0.011540
      0.87820      1.43861      6.73117         0.001865      0.024828      0.075359
      1.46949     -4.92164      9.80170        -0.043459     -0.019298     -0.005949
      1.92340     -1.15742      7.51017        -0.007654     -0.005709     -0.031272
      1.96680     -0.40274      4.86574        -0.019046      0.054319      0.009490
     -2.08254      1.06515     12.21592         0.021153      0.009903     -0.007689
     -5.85220     -1.32484      7.24107         0.000330      0.010283      0.001277
     -1.75664      5.93563      7.20128        -0.010639     -0.038705      0.052780
     -0.58712     -5.66205      8.21500        -0.005641      0.016237     -0.095546
      3.70201      0.90343      6.64947         0.000919      0.014169      0.064715
      4.54797      3.39542      6.99051         0.013204      0.011115     -0.003815
     -4.60503     -1.83822      8.15278        -0.012592      0.024816      0.025514
     -1.87186     -0.24854      8.20076        -0.003881      0.003033     -0.001283
     -1.86728     -0.30618     11.36357         0.003728     -0.001395      0.002657
     -0.67054      5.03635      6.39512        -0.014996      0.011737      0.026719
     -0.60225      1.96126      6.47613         0.005340     -0.000376      0.025856
     -0.55788      1.96627      3.33887         0.027284      0.006227     -0.012969
      0.73288     -1.93197      8.21884        -0.002521      0.009293     -0.024895
      0.75830     -1.94046     11.43742         0.011645      0.014910     -0.016875
      0.88032     -4.99658      8.29751        -0.002892      0.006641     -0.040460
      2.09103      0.24803      3.41133        -0.006706      0.029357     -0.017577
      4.92898      1.87849      6.46968         0.000041      0.009524      0.016537
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47440581 eV

  ML energy  without entropy=     -320.47440581  ML energy(sigma->0) =     -320.47440581

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.73195345 E(eV): -.32047441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      477  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74671   -12.22108   -14.15601     2.05788    -1.42230    -0.22772
  in kB     -27.37422   -24.33618   -28.18927     4.09792    -2.83227    -0.45346
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.63 kB
  Total+kin.   -27.374     -24.336     -28.189       4.098      -2.832      -0.453
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12783      0.24157      6.49753        -0.001940      0.051561      0.042556
      0.29962     -3.99538      4.79535        -0.022513     -0.063926     -0.010302
      1.04693     -2.80733      4.78353         0.028894     -0.095396     -0.026937
      0.35198     -2.00066      5.08722         0.020127     -0.005990     -0.025684
      1.43631     -2.61588      3.76454         0.026056     -0.036879     -0.002399
      1.85116     -2.85472      5.53757        -0.004528     -0.027267      0.006182
     -5.02663     -1.75284      9.72269        -0.008208      0.032370      0.014357
     -4.20639     -3.37404      7.79081        -0.006040      0.014790      0.019783
     -3.34123     -0.85861      7.87597        -0.006471      0.010114      0.006545
     -1.75347      0.13167      9.79162         0.002581     -0.006765      0.000393
     -1.73965      1.34909      2.42546         0.010928      0.011615     -0.006029
     -1.72528      1.13142      7.35316        -0.011607      0.009246      0.007470
     -1.03154      1.88779      4.89511         0.049798     -0.031858      0.002397
     -0.80158      3.52093      6.96588        -0.023791      0.000669     -0.009319
     -0.74309     -1.34215      7.78077        -0.006620      0.000026     -0.005430
     -0.52487     -1.04346     11.90030         0.002114     -0.001298     -0.003051
     -4.35852      1.97893      9.66285        -0.029584     -0.087603      0.021641
      0.73437     -3.49065      7.67536         0.017632      0.007102     -0.011437
      0.84524      5.57019      6.65926        -0.005920      0.007712      0.010603
      0.77721      1.11264      3.03513         0.011099      0.017034     -0.062622
      0.87912     -1.86705      9.82884         0.003295      0.006082     -0.011481
      0.87820      1.43873      6.73153         0.001917      0.024668      0.075049
      1.46929     -4.92173      9.80168        -0.043386     -0.019380     -0.005904
      1.92336     -1.15745      7.51002        -0.007538     -0.005533     -0.030794
      1.96671     -0.40248      4.86578        -0.019185      0.053644      0.009398
     -2.08244      1.06520     12.21588         0.021026      0.009803     -0.007567
     -5.85219     -1.32479      7.24107         0.000310      0.010368      0.001244
     -1.75669      5.93545      7.20153        -0.010640     -0.038366      0.052142
     -0.58715     -5.66197      8.21455        -0.005612      0.015746     -0.094532
      3.70201      0.90350      6.64977         0.000716      0.014128      0.064253
      4.54803      3.39547      6.99049         0.013183      0.011100     -0.003875
     -4.60507     -1.83816      8.15285        -0.012671      0.024884      0.025408
     -1.87187     -0.24854      8.20076        -0.003939      0.002974     -0.001253
     -1.86727     -0.30618     11.36358         0.003718     -0.001400      0.002703
     -0.67058      5.03638      6.39519        -0.014826      0.011661      0.026413
     -0.60223      1.96126      6.47619         0.005445     -0.000534      0.025755
     -0.55781      1.96628      3.33884         0.027199      0.006222     -0.012905
      0.73287     -1.93195      8.21878        -0.002517      0.009244     -0.024695
      0.75833     -1.94042     11.43738         0.011672      0.014901     -0.016880
      0.88031     -4.99656      8.29741        -0.003117      0.006358     -0.040175
      2.09101      0.24811      3.41128        -0.006854      0.028735     -0.017437
      4.92898      1.87851      6.46973        -0.000205      0.009437      0.016415
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47489225 eV

  ML energy  without entropy=     -320.47489225  ML energy(sigma->0) =     -320.47489225

      MLFF:  cpu time      0.0103: real time      0.0141
     LOOP+:  cpu time      0.0103: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.73406063 E(eV): -.32047489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      478  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74494   -12.22496   -14.16040     2.05242    -1.42205    -0.22825
  in kB     -27.37070   -24.34392   -28.19800     4.08703    -2.83176    -0.45452
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.64 kB
  Total+kin.   -27.371     -24.344     -28.198       4.087      -2.832      -0.455
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12783      0.24171      6.49765        -0.002158      0.051007      0.042089
      0.29947     -3.99578      4.79529        -0.021493     -0.063654     -0.010421
      1.04711     -2.80794      4.78336         0.029209     -0.094703     -0.026982
      0.35249     -2.00081      5.08657         0.019858     -0.006156     -0.025602
      1.43696     -2.61682      3.76448         0.025929     -0.036565     -0.002441
      1.85104     -2.85542      5.53773        -0.004403     -0.026816      0.006111
     -5.02667     -1.75268      9.72276        -0.008250      0.032355      0.014262
     -4.20642     -3.37397      7.79090        -0.006019      0.014791      0.019921
     -3.34126     -0.85856      7.87600        -0.006476      0.010094      0.006504
     -1.75346      0.13164      9.79163         0.002458     -0.006711      0.000411
     -1.73959      1.34915      2.42543         0.010853      0.011706     -0.006045
     -1.72534      1.13146      7.35320        -0.011564      0.009141      0.007371
     -1.03131      1.88764      4.89512         0.049762     -0.031879      0.002410
     -0.80169      3.52093      6.96584        -0.023506      0.000644     -0.009378
     -0.74312     -1.34215      7.78075        -0.006574      0.000062     -0.005384
     -0.52486     -1.04347     11.90029         0.002096     -0.001336     -0.003091
     -4.35866      1.97851      9.66295        -0.029566     -0.086208      0.021460
      0.73446     -3.49062      7.67531         0.017428      0.006998     -0.011235
      0.84522      5.57023      6.65931        -0.005920      0.007740      0.010666
      0.77726      1.11272      3.03483         0.011065      0.016909     -0.062159
      0.87913     -1.86702      9.82879         0.003349      0.006155     -0.011420
      0.87821      1.43884      6.73188         0.001966      0.024505      0.074739
      1.46909     -4.92182      9.80165        -0.043307     -0.019458     -0.005857
      1.92332     -1.15747      7.50987        -0.007425     -0.005363     -0.030326
      1.96662     -0.40223      4.86583        -0.019320      0.052983      0.009307
     -2.08234      1.06524     12.21585         0.020897      0.009705     -0.007446
     -5.85219     -1.32474      7.24108         0.000291      0.010452      0.001210
     -1.75674      5.93527      7.20178        -0.010642     -0.038032      0.051514
     -0.58718     -5.66189      8.21410        -0.005580      0.015259     -0.093525
      3.70202      0.90356      6.65008         0.000517      0.014086      0.063792
      4.54809      3.39552      6.99047         0.013161      0.011083     -0.003933
     -4.60510     -1.83809      8.15292        -0.012747      0.024947      0.025301
     -1.87188     -0.24853      8.20075        -0.003994      0.002917     -0.001224
     -1.86726     -0.30619     11.36358         0.003705     -0.001404      0.002749
     -0.67062      5.03641      6.39526        -0.014660      0.011587      0.026111
     -0.60222      1.96126      6.47626         0.005549     -0.000689      0.025653
     -0.55773      1.96630      3.33880         0.027112      0.006215     -0.012840
      0.73286     -1.93192      8.21871        -0.002512      0.009192     -0.024496
      0.75837     -1.94038     11.43733         0.011695      0.014890     -0.016881
      0.88030     -4.99654      8.29730        -0.003337      0.006079     -0.039887
      2.09099      0.24819      3.41123        -0.007000      0.028123     -0.017298
      4.92898      1.87854      6.46977        -0.000447      0.009349      0.016295
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47537391 eV

  ML energy  without entropy=     -320.47537391  ML energy(sigma->0) =     -320.47537391

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.73616277 E(eV): -.32047537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      479  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74316   -12.22880   -14.16471     2.04697    -1.42178    -0.22879
  in kB     -27.36714   -24.35156   -28.20659     4.07618    -2.83123    -0.45560
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.64 kB
  Total+kin.   -27.367     -24.351     -28.206       4.076      -2.831      -0.456
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12782      0.24186      6.49777        -0.002371      0.050456      0.041626
      0.29932     -3.99618      4.79523        -0.020496     -0.063373     -0.010535
      1.04729     -2.80854      4.78319         0.029519     -0.094014     -0.027023
      0.35300     -2.00095      5.08592         0.019599     -0.006314     -0.025521
      1.43762     -2.61775      3.76442         0.025803     -0.036256     -0.002483
      1.85093     -2.85611      5.53788        -0.004279     -0.026376      0.006037
     -5.02671     -1.75253      9.72282        -0.008291      0.032339      0.014167
     -4.20644     -3.37390      7.79100        -0.005998      0.014789      0.020055
     -3.34129     -0.85851      7.87603        -0.006479      0.010076      0.006466
     -1.75345      0.13160      9.79163         0.002336     -0.006656      0.000429
     -1.73954      1.34920      2.42541         0.010777      0.011794     -0.006059
     -1.72539      1.13150      7.35323        -0.011519      0.009038      0.007274
     -1.03107      1.88749      4.89513         0.049721     -0.031898      0.002423
     -0.80181      3.52094      6.96579        -0.023222      0.000619     -0.009438
     -0.74316     -1.34215      7.78072        -0.006529      0.000097     -0.005337
     -0.52485     -1.04347     11.90027         0.002077     -0.001373     -0.003130
     -4.35880      1.97809      9.66305        -0.029538     -0.084835      0.021276
      0.73454     -3.49058      7.67525         0.017223      0.006893     -0.011036
      0.84519      5.57026      6.65936        -0.005920      0.007765      0.010726
      0.77731      1.11280      3.03454         0.011030      0.016785     -0.061701
      0.87915     -1.86699      9.82873         0.003402      0.006227     -0.011360
      0.87822      1.43896      6.73223         0.002015      0.024341      0.074430
      1.46888     -4.92191      9.80162        -0.043221     -0.019532     -0.005810
      1.92329     -1.15750      7.50973        -0.007312     -0.005199     -0.029866
      1.96653     -0.40197      4.86587        -0.019453      0.052333      0.009217
     -2.08225      1.06529     12.21581         0.020766      0.009608     -0.007328
     -5.85219     -1.32469      7.24109         0.000272      0.010533      0.001176
     -1.75679      5.93508      7.20203        -0.010645     -0.037701      0.050894
     -0.58720     -5.66182      8.21366        -0.005547      0.014775     -0.092527
      3.70202      0.90363      6.65038         0.000322      0.014043      0.063333
      4.54815      3.39557      6.99046         0.013136      0.011066     -0.003990
     -4.60513     -1.83802      8.15299        -0.012820      0.025007      0.025191
     -1.87189     -0.24852      8.20075        -0.004048      0.002862     -0.001195
     -1.86725     -0.30619     11.36359         0.003690     -0.001406      0.002793
     -0.67066      5.03645      6.39533        -0.014498      0.011515      0.025810
     -0.60220      1.96126      6.47633         0.005652     -0.000843      0.025548
     -0.55766      1.96632      3.33877         0.027022      0.006207     -0.012774
      0.73286     -1.93190      8.21864        -0.002507      0.009139     -0.024298
      0.75840     -1.94034     11.43729         0.011715      0.014879     -0.016879
      0.88029     -4.99653      8.29719        -0.003554      0.005804     -0.039596
      2.09098      0.24827      3.41119        -0.007145      0.027523     -0.017160
      4.92898      1.87856      6.46982        -0.000686      0.009261      0.016175
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47585083 eV

  ML energy  without entropy=     -320.47585083  ML energy(sigma->0) =     -320.47585083

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.73825995 E(eV): -.32047585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      480  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74136   -12.23261   -14.16900     2.04153    -1.42152    -0.22937
  in kB     -27.36356   -24.35914   -28.21513     4.06536    -2.83071    -0.45674
  external pressure =      -26.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.65 kB
  Total+kin.   -27.363     -24.359     -28.215       4.065      -2.831      -0.457
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12781      0.24200      6.49789        -0.002579      0.049910      0.041169
      0.29919     -3.99658      4.79516        -0.019523     -0.063083     -0.010643
      1.04748     -2.80914      4.78302         0.029824     -0.093328     -0.027062
      0.35350     -2.00111      5.08528         0.019348     -0.006463     -0.025440
      1.43828     -2.61867      3.76436         0.025680     -0.035953     -0.002524
      1.85082     -2.85679      5.53804        -0.004154     -0.025944      0.005967
     -5.02675     -1.75238      9.72289        -0.008331      0.032321      0.014072
     -4.20647     -3.37383      7.79109        -0.005976      0.014786      0.020185
     -3.34132     -0.85847      7.87606        -0.006482      0.010056      0.006424
     -1.75343      0.13157      9.79163         0.002216     -0.006601      0.000446
     -1.73949      1.34926      2.42538         0.010700      0.011880     -0.006071
     -1.72545      1.13155      7.35327        -0.011474      0.008937      0.007179
     -1.03084      1.88734      4.89514         0.049672     -0.031915      0.002435
     -0.80192      3.52094      6.96575        -0.022940      0.000594     -0.009499
     -0.74319     -1.34215      7.78069        -0.006483      0.000132     -0.005290
     -0.52484     -1.04348     11.90026         0.002057     -0.001408     -0.003168
     -4.35894      1.97768      9.66315        -0.029498     -0.083481      0.021090
      0.73462     -3.49055      7.67520         0.017017      0.006789     -0.010839
      0.84516      5.57030      6.65941        -0.005920      0.007787      0.010784
      0.77736      1.11288      3.03424         0.010993      0.016661     -0.061247
      0.87916     -1.86697      9.82868         0.003455      0.006297     -0.011299
      0.87823      1.43908      6.73259         0.002061      0.024175      0.074120
      1.46868     -4.92200      9.80159        -0.043130     -0.019602     -0.005762
      1.92325     -1.15752      7.50958        -0.007201     -0.005041     -0.029415
      1.96644     -0.40172      4.86591        -0.019582      0.051696      0.009128
     -2.08215      1.06533     12.21578         0.020632      0.009513     -0.007212
     -5.85219     -1.32464      7.24109         0.000254      0.010612      0.001143
     -1.75684      5.93490      7.20227        -0.010648     -0.037375      0.050282
     -0.58723     -5.66175      8.21321        -0.005513      0.014296     -0.091536
      3.70203      0.90370      6.65068         0.000129      0.014000      0.062876
      4.54821      3.39562      6.99044         0.013111      0.011047     -0.004046
     -4.60517     -1.83796      8.15305        -0.012889      0.025062      0.025080
     -1.87190     -0.24851      8.20075        -0.004100      0.002810     -0.001166
     -1.86724     -0.30619     11.36360         0.003672     -0.001406      0.002837
     -0.67070      5.03648      6.39540        -0.014338      0.011446      0.025512
     -0.60219      1.96125      6.47640         0.005755     -0.000994      0.025442
     -0.55759      1.96633      3.33873         0.026929      0.006198     -0.012707
      0.73285     -1.93187      8.21858        -0.002502      0.009084     -0.024101
      0.75843     -1.94030     11.43724         0.011733      0.014866     -0.016873
      0.88029     -4.99651      8.29708        -0.003767      0.005533     -0.039302
      2.09096      0.24834      3.41114        -0.007288      0.026932     -0.017025
      4.92898      1.87859      6.46986        -0.000920      0.009173      0.016056
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47632310 eV

  ML energy  without entropy=     -320.47632310  ML energy(sigma->0) =     -320.47632310

      MLFF:  cpu time      0.0098: real time      0.0170
     LOOP+:  cpu time      0.0098: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.74035228 E(eV): -.32047632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      481  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73955   -12.23637   -14.17324     2.03611    -1.42125    -0.22996
  in kB     -27.35995   -24.36663   -28.22357     4.05457    -2.83017    -0.45793
  external pressure =      -26.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.65 kB
  Total+kin.   -27.360     -24.366     -28.223       4.055      -2.830      -0.458
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12781      0.24214      6.49801        -0.002782      0.049368      0.040716
      0.29905     -3.99699      4.79509        -0.018573     -0.062786     -0.010746
      1.04766     -2.80973      4.78285         0.030123     -0.092645     -0.027098
      0.35400     -2.00127      5.08463         0.019106     -0.006604     -0.025359
      1.43893     -2.61960      3.76430         0.025558     -0.035654     -0.002565
      1.85071     -2.85746      5.53819        -0.004029     -0.025521      0.005898
     -5.02679     -1.75222      9.72296        -0.008370      0.032303      0.013977
     -4.20650     -3.37376      7.79119        -0.005955      0.014780      0.020311
     -3.34135     -0.85842      7.87610        -0.006485      0.010037      0.006381
     -1.75342      0.13154      9.79163         0.002096     -0.006545      0.000463
     -1.73944      1.34931      2.42535         0.010622      0.011963     -0.006081
     -1.72550      1.13159      7.35330        -0.011427      0.008838      0.007085
     -1.03060      1.88718      4.89515         0.049619     -0.031931      0.002447
     -0.80203      3.52094      6.96570        -0.022658      0.000570     -0.009560
     -0.74322     -1.34215      7.78067        -0.006438      0.000165     -0.005241
     -0.52483     -1.04349     11.90025         0.002037     -0.001442     -0.003204
     -4.35908      1.97728      9.66326        -0.029447     -0.082148      0.020900
      0.73471     -3.49052      7.67515         0.016810      0.006684     -0.010644
      0.84513      5.57034      6.65946        -0.005919      0.007808      0.010839
      0.77742      1.11296      3.03395         0.010955      0.016539     -0.060797
      0.87918     -1.86694      9.82862         0.003506      0.006365     -0.011237
      0.87824      1.43919      6.73294         0.002106      0.024007      0.073810
      1.46847     -4.92209      9.80156        -0.043034     -0.019669     -0.005714
      1.92322     -1.15755      7.50944        -0.007092     -0.004889     -0.028972
      1.96635     -0.40147      4.86596        -0.019709      0.051070      0.009040
     -2.08205      1.06538     12.21574         0.020496      0.009420     -0.007098
     -5.85219     -1.32459      7.24110         0.000236      0.010689      0.001110
     -1.75689      5.93472      7.20252        -0.010652     -0.037052      0.049678
     -0.58726     -5.66167      8.21277        -0.005477      0.013821     -0.090553
      3.70203      0.90376      6.65099        -0.000060      0.013956      0.062420
      4.54828      3.39568      6.99042         0.013083      0.011027     -0.004101
     -4.60520     -1.83789      8.15312        -0.012955      0.025114      0.024968
     -1.87191     -0.24850      8.20075        -0.004149      0.002759     -0.001138
     -1.86723     -0.30620     11.36360         0.003652     -0.001404      0.002879
     -0.67074      5.03651      6.39547        -0.014182      0.011379      0.025217
     -0.60217      1.96125      6.47647         0.005857     -0.001143      0.025334
     -0.55751      1.96635      3.33870         0.026835      0.006187     -0.012638
      0.73284     -1.93185      8.21851        -0.002496      0.009027     -0.023905
      0.75846     -1.94026     11.43720         0.011747      0.014852     -0.016865
      0.88028     -4.99650      8.29697        -0.003976      0.005267     -0.039006
      2.09094      0.24842      3.41109        -0.007430      0.026352     -0.016892
      4.92898      1.87861      6.46991        -0.001150      0.009085      0.015939
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47679078 eV

  ML energy  without entropy=     -320.47679078  ML energy(sigma->0) =     -320.47679078

      MLFF:  cpu time      0.0105: real time      0.0139
     LOOP+:  cpu time      0.0105: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.74243984 E(eV): -.32047679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      482  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73772   -12.24009   -14.17743     2.03072    -1.42098    -0.23058
  in kB     -27.35632   -24.37405   -28.23192     4.04382    -2.82963    -0.45915
  external pressure =      -26.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.65 kB
  Total+kin.   -27.356     -24.374     -28.232       4.044      -2.830      -0.459
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12780      0.24229      6.49813        -0.002980      0.048830      0.040268
      0.29893     -3.99739      4.79502        -0.017644     -0.062482     -0.010844
      1.04785     -2.81033      4.78268         0.030418     -0.091967     -0.027130
      0.35450     -2.00143      5.08397         0.018873     -0.006737     -0.025278
      1.43959     -2.62052      3.76423         0.025438     -0.035361     -0.002605
      1.85060     -2.85813      5.53835        -0.003905     -0.025107      0.005827
     -5.02683     -1.75207      9.72303        -0.008408      0.032283      0.013882
     -4.20653     -3.37369      7.79128        -0.005932      0.014773      0.020433
     -3.34138     -0.85837      7.87613        -0.006487      0.010018      0.006338
     -1.75341      0.13151      9.79163         0.001978     -0.006489      0.000480
     -1.73939      1.34937      2.42532         0.010543      0.012044     -0.006089
     -1.72556      1.13163      7.35334        -0.011379      0.008741      0.006993
     -1.03036      1.88703      4.89516         0.049559     -0.031945      0.002458
     -0.80214      3.52095      6.96566        -0.022379      0.000546     -0.009622
     -0.74325     -1.34215      7.78064        -0.006393      0.000198     -0.005193
     -0.52482     -1.04349     11.90023         0.002016     -0.001474     -0.003239
     -4.35922      1.97687      9.66336        -0.029386     -0.080834      0.020709
      0.73479     -3.49048      7.67510         0.016602      0.006580     -0.010452
      0.84510      5.57037      6.65951        -0.005917      0.007827      0.010892
      0.77747      1.11304      3.03365         0.010916      0.016418     -0.060351
      0.87920     -1.86691      9.82857         0.003555      0.006432     -0.011175
      0.87825      1.43931      6.73330         0.002150      0.023837      0.073500
      1.46826     -4.92219      9.80154        -0.042931     -0.019732     -0.005664
      1.92318     -1.15757      7.50930        -0.006984     -0.004743     -0.028537
      1.96625     -0.40122      4.86600        -0.019833      0.050456      0.008952
     -2.08195      1.06543     12.21571         0.020359      0.009329     -0.006986
     -5.85219     -1.32454      7.24110         0.000218      0.010763      0.001077
     -1.75694      5.93454      7.20276        -0.010657     -0.036734      0.049083
     -0.58728     -5.66161      8.21233        -0.005439      0.013350     -0.089578
      3.70203      0.90383      6.65129        -0.000245      0.013912      0.061967
      4.54834      3.39573      6.99040         0.013054      0.011007     -0.004154
     -4.60524     -1.83782      8.15319        -0.013017      0.025163      0.024854
     -1.87192     -0.24850      8.20074        -0.004197      0.002711     -0.001110
     -1.86722     -0.30620     11.36361         0.003629     -0.001401      0.002921
     -0.67078      5.03654      6.39554        -0.014030      0.011314      0.024924
     -0.60216      1.96125      6.47654         0.005958     -0.001291      0.025224
     -0.55744      1.96637      3.33866         0.026737      0.006175     -0.012569
      0.73284     -1.93182      8.21845        -0.002490      0.008969     -0.023709
      0.75849     -1.94022     11.43715         0.011758      0.014837     -0.016853
      0.88027     -4.99648      8.29687        -0.004181      0.005004     -0.038708
      2.09092      0.24849      3.41105        -0.007570      0.025783     -0.016760
      4.92898      1.87864      6.46995        -0.001376      0.008998      0.015822
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47725393 eV

  ML energy  without entropy=     -320.47725393  ML energy(sigma->0) =     -320.47725393

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.74452271 E(eV): -.32047725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      483  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73588   -12.24378   -14.18158     2.02534    -1.42070    -0.23121
  in kB     -27.35266   -24.38139   -28.24018     4.03311    -2.82908    -0.46042
  external pressure =      -26.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.66 kB
  Total+kin.   -27.353     -24.381     -28.240       4.033      -2.829      -0.460
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12779      0.24243      6.49824        -0.003174      0.048297      0.039826
      0.29881     -3.99780      4.79496        -0.016737     -0.062170     -0.010936
      1.04805     -2.81093      4.78250         0.030708     -0.091291     -0.027160
      0.35499     -2.00160      5.08332         0.018648     -0.006862     -0.025197
      1.44025     -2.62144      3.76417         0.025321     -0.035073     -0.002645
      1.85050     -2.85879      5.53850        -0.003782     -0.024702      0.005757
     -5.02687     -1.75191      9.72309        -0.008445      0.032262      0.013786
     -4.20656     -3.37362      7.79138        -0.005910      0.014764      0.020551
     -3.34141     -0.85832      7.87616        -0.006489      0.009998      0.006294
     -1.75340      0.13148      9.79164         0.001861     -0.006432      0.000497
     -1.73934      1.34943      2.42529         0.010463      0.012121     -0.006094
     -1.72561      1.13168      7.35337        -0.011330      0.008647      0.006904
     -1.03012      1.88688      4.89518         0.049493     -0.031958      0.002469
     -0.80225      3.52095      6.96561        -0.022100      0.000523     -0.009684
     -0.74328     -1.34215      7.78062        -0.006348      0.000229     -0.005143
     -0.52481     -1.04350     11.90021         0.001994     -0.001504     -0.003274
     -4.35936      1.97648      9.66346        -0.029315     -0.079540      0.020515
      0.73487     -3.49045      7.67504         0.016392      0.006475     -0.010261
      0.84507      5.57041      6.65956        -0.005915      0.007843      0.010943
      0.77752      1.11312      3.03336         0.010876      0.016298     -0.059910
      0.87921     -1.86687      9.82852         0.003604      0.006496     -0.011113
      0.87826      1.43942      6.73366         0.002192      0.023665      0.073191
      1.46806     -4.92228      9.80151        -0.042824     -0.019791     -0.005614
      1.92315     -1.15760      7.50916        -0.006877     -0.004602     -0.028111
      1.96616     -0.40097      4.86605        -0.019955      0.049853      0.008866
     -2.08185      1.06547     12.21567         0.020219      0.009239     -0.006876
     -5.85219     -1.32449      7.24111         0.000200      0.010835      0.001044
     -1.75699      5.93436      7.20300        -0.010662     -0.036419      0.048496
     -0.58731     -5.66154      8.21189        -0.005400      0.012883     -0.088610
      3.70203      0.90390      6.65159        -0.000427      0.013866      0.061515
      4.54840      3.39578      6.99038         0.013023      0.010985     -0.004206
     -4.60527     -1.83775      8.15326        -0.013077      0.025208      0.024738
     -1.87193     -0.24849      8.20074        -0.004243      0.002665     -0.001083
     -1.86721     -0.30621     11.36362         0.003605     -0.001396      0.002962
     -0.67082      5.03657      6.39561        -0.013880      0.011252      0.024634
     -0.60214      1.96125      6.47661         0.006058     -0.001436      0.025112
     -0.55737      1.96639      3.33863         0.026638      0.006162     -0.012498
      0.73283     -1.93180      8.21838        -0.002483      0.008909     -0.023515
      0.75853     -1.94018     11.43710         0.011767      0.014821     -0.016838
      0.88026     -4.99647      8.29676        -0.004382      0.004745     -0.038407
      2.09090      0.24856      3.41100        -0.007709      0.025223     -0.016631
      4.92897      1.87866      6.46999        -0.001598      0.008911      0.015706
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47771263 eV

  ML energy  without entropy=     -320.47771263  ML energy(sigma->0) =     -320.47771263

      MLFF:  cpu time      0.0116: real time      0.0122
     LOOP+:  cpu time      0.0116: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.74660098 E(eV): -.32047771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      484  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73403   -12.24743   -14.18568     2.01998    -1.42042    -0.23187
  in kB     -27.34897   -24.38865   -28.24834     4.02244    -2.82853    -0.46173
  external pressure =      -26.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.66 kB
  Total+kin.   -27.349     -24.388     -28.248       4.022      -2.829      -0.462
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12778      0.24257      6.49836        -0.003362      0.047767      0.039388
      0.29869     -3.99820      4.79489        -0.015852     -0.061850     -0.011024
      1.04824     -2.81152      4.78233         0.030994     -0.090620     -0.027187
      0.35548     -2.00177      5.08267         0.018431     -0.006980     -0.025116
      1.44091     -2.62236      3.76410         0.025204     -0.034790     -0.002683
      1.85039     -2.85944      5.53865        -0.003659     -0.024306      0.005686
     -5.02691     -1.75176      9.72316        -0.008480      0.032240      0.013690
     -4.20659     -3.37355      7.79148        -0.005887      0.014753      0.020666
     -3.34145     -0.85827      7.87619        -0.006490      0.009979      0.006251
     -1.75339      0.13145      9.79164         0.001745     -0.006374      0.000514
     -1.73928      1.34948      2.42526         0.010382      0.012197     -0.006097
     -1.72567      1.13172      7.35340        -0.011280      0.008555      0.006815
     -1.02988      1.88672      4.89519         0.049422     -0.031969      0.002480
     -0.80236      3.52095      6.96556        -0.021823      0.000500     -0.009747
     -0.74331     -1.34215      7.78059        -0.006304      0.000260     -0.005093
     -0.52480     -1.04351     11.90020         0.001971     -0.001533     -0.003307
     -4.35951      1.97608      9.66356        -0.029234     -0.078265      0.020319
      0.73495     -3.49042      7.67499         0.016182      0.006371     -0.010073
      0.84505      5.57045      6.65961        -0.005913      0.007858      0.010991
      0.77758      1.11320      3.03307         0.010834      0.016178     -0.059474
      0.87923     -1.86684      9.82846         0.003652      0.006559     -0.011050
      0.87827      1.43954      6.73401         0.002232      0.023492      0.072881
      1.46785     -4.92238      9.80148        -0.042711     -0.019847     -0.005564
      1.92312     -1.15762      7.50902        -0.006772     -0.004468     -0.027693
      1.96606     -0.40073      4.86609        -0.020073      0.049261      0.008781
     -2.08175      1.06552     12.21564         0.020078      0.009150     -0.006768
     -5.85218     -1.32444      7.24111         0.000183      0.010905      0.001012
     -1.75705      5.93419      7.20324        -0.010668     -0.036109      0.047917
     -0.58734     -5.66147      8.21145        -0.005359      0.012421     -0.087651
      3.70203      0.90396      6.65189        -0.000606      0.013820      0.061064
      4.54847      3.39584      6.99036         0.012990      0.010963     -0.004257
     -4.60531     -1.83768      8.15333        -0.013133      0.025249      0.024621
     -1.87194     -0.24848      8.20074        -0.004288      0.002621     -0.001056
     -1.86720     -0.30621     11.36363         0.003577     -0.001390      0.003001
     -0.67086      5.03660      6.39568        -0.013734      0.011191      0.024346
     -0.60212      1.96124      6.47668         0.006158     -0.001579      0.024999
     -0.55729      1.96640      3.33859         0.026536      0.006148     -0.012427
      0.73282     -1.93177      8.21831        -0.002476      0.008847     -0.023321
      0.75856     -1.94013     11.43706         0.011772      0.014805     -0.016820
      0.88024     -4.99645      8.29665        -0.004580      0.004490     -0.038105
      2.09088      0.24864      3.41095        -0.007847      0.024673     -0.016503
      4.92897      1.87869      6.47004        -0.001816      0.008824      0.015592
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47816694 eV

  ML energy  without entropy=     -320.47816694  ML energy(sigma->0) =     -320.47816694

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.74867472 E(eV): -.32047817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      485  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73216   -12.25104   -14.18973     2.01464    -1.42014    -0.23255
  in kB     -27.34525   -24.39584   -28.25641     4.01180    -2.82796    -0.46308
  external pressure =      -26.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.67 kB
  Total+kin.   -27.345     -24.396     -28.256       4.012      -2.828      -0.463
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12778      0.24271      6.49847        -0.003546      0.047242      0.038956
      0.29858     -3.99860      4.79482        -0.014987     -0.061525     -0.011106
      1.04844     -2.81212      4.78215         0.031275     -0.089952     -0.027211
      0.35597     -2.00195      5.08201         0.018223     -0.007090     -0.025035
      1.44157     -2.62327      3.76403         0.025090     -0.034512     -0.002722
      1.85029     -2.86009      5.53880        -0.003538     -0.023918      0.005615
     -5.02695     -1.75160      9.72323        -0.008514      0.032217      0.013594
     -4.20662     -3.37348      7.79158        -0.005864      0.014740      0.020776
     -3.34148     -0.85822      7.87622        -0.006489      0.009960      0.006206
     -1.75338      0.13141      9.79164         0.001631     -0.006317      0.000530
     -1.73923      1.34954      2.42523         0.010300      0.012269     -0.006098
     -1.72572      1.13176      7.35344        -0.011229      0.008464      0.006729
     -1.02964      1.88657      4.89520         0.049346     -0.031978      0.002490
     -0.80247      3.52095      6.96552        -0.021547      0.000478     -0.009811
     -0.74334     -1.34215      7.78057        -0.006259      0.000291     -0.005042
     -0.52479     -1.04351     11.90018         0.001948     -0.001560     -0.003339
     -4.35965      1.97569      9.66366        -0.029143     -0.077009      0.020121
      0.73503     -3.49039      7.67494         0.015970      0.006266     -0.009887
      0.84502      5.57049      6.65967        -0.005911      0.007871      0.011037
      0.77763      1.11328      3.03277         0.010791      0.016060     -0.059042
      0.87925     -1.86681      9.82841         0.003699      0.006621     -0.010987
      0.87828      1.43966      6.73437         0.002271      0.023317      0.072572
      1.46764     -4.92248      9.80145        -0.042593     -0.019899     -0.005512
      1.92308     -1.15764      7.50888        -0.006668     -0.004339     -0.027283
      1.96596     -0.40048      4.86613        -0.020190      0.048679      0.008696
     -2.08165      1.06556     12.21560         0.019935      0.009063     -0.006662
     -5.85218     -1.32438      7.24112         0.000166      0.010972      0.000980
     -1.75710      5.93401      7.20348        -0.010674     -0.035803      0.047346
     -0.58736     -5.66141      8.21102        -0.005317      0.011963     -0.086699
      3.70202      0.90403      6.65219        -0.000781      0.013774      0.060616
      4.54853      3.39589      6.99034         0.012956      0.010939     -0.004306
     -4.60535     -1.83761      8.15340        -0.013186      0.025287      0.024503
     -1.87196     -0.24847      8.20073        -0.004330      0.002579     -0.001029
     -1.86719     -0.30621     11.36364         0.003548     -0.001382      0.003040
     -0.67090      5.03663      6.39575        -0.013590      0.011133      0.024060
     -0.60211      1.96124      6.47675         0.006256     -0.001720      0.024885
     -0.55722      1.96642      3.33856         0.026431      0.006132     -0.012354
      0.73282     -1.93175      8.21825        -0.002470      0.008784     -0.023128
      0.75859     -1.94009     11.43701         0.011775      0.014787     -0.016799
      0.88023     -4.99644      8.29654        -0.004773      0.004240     -0.037800
      2.09086      0.24871      3.41091        -0.007983      0.024134     -0.016377
      4.92896      1.87871      6.47008        -0.002029      0.008737      0.015479
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47861691 eV

  ML energy  without entropy=     -320.47861691  ML energy(sigma->0) =     -320.47861691

      MLFF:  cpu time      0.0098: real time      0.0185
     LOOP+:  cpu time      0.0098: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.75074403 E(eV): -.32047862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      486  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73029   -12.25461   -14.19373     2.00931    -1.41985    -0.23324
  in kB     -27.34151   -24.40296   -28.26439     4.00120    -2.82739    -0.46447
  external pressure =      -26.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.67 kB
  Total+kin.   -27.341     -24.403     -28.264       4.001      -2.827      -0.464
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12777      0.24285      6.49859        -0.003726      0.046721      0.038529
      0.29847     -3.99901      4.79474        -0.014143     -0.061192     -0.011184
      1.04865     -2.81271      4.78197         0.031552     -0.089287     -0.027232
      0.35646     -2.00213      5.08135         0.018022     -0.007193     -0.024954
      1.44223     -2.62419      3.76396         0.024978     -0.034239     -0.002759
      1.85020     -2.86073      5.53895        -0.003417     -0.023538      0.005545
     -5.02699     -1.75144      9.72330        -0.008547      0.032193      0.013498
     -4.20665     -3.37340      7.79168        -0.005841      0.014725      0.020883
     -3.34151     -0.85818      7.87625        -0.006489      0.009942      0.006161
     -1.75337      0.13138      9.79164         0.001517     -0.006259      0.000546
     -1.73918      1.34960      2.42520         0.010218      0.012339     -0.006097
     -1.72578      1.13180      7.35347        -0.011177      0.008376      0.006645
     -1.02940      1.88641      4.89521         0.049265     -0.031986      0.002500
     -0.80257      3.52096      6.96547        -0.021273      0.000456     -0.009875
     -0.74337     -1.34215      7.78054        -0.006215      0.000320     -0.004990
     -0.52478     -1.04352     11.90017         0.001925     -0.001585     -0.003370
     -4.35979      1.97530      9.66376        -0.029043     -0.075771      0.019920
      0.73511     -3.49035      7.67489         0.015758      0.006162     -0.009703
      0.84499      5.57053      6.65972        -0.005908      0.007882      0.011081
      0.77768      1.11336      3.03248         0.010746      0.015943     -0.058614
      0.87927     -1.86678      9.82835         0.003745      0.006680     -0.010924
      0.87829      1.43977      6.73473         0.002308      0.023141      0.072262
      1.46743     -4.92257      9.80143        -0.042470     -0.019948     -0.005461
      1.92305     -1.15767      7.50874        -0.006565     -0.004216     -0.026881
      1.96587     -0.40024      4.86618        -0.020303      0.048108      0.008612
     -2.08155      1.06561     12.21557         0.019790      0.008978     -0.006558
     -5.85218     -1.32433      7.24112         0.000149      0.011038      0.000948
     -1.75715      5.93383      7.20371        -0.010681     -0.035500      0.046783
     -0.58739     -5.66135      8.21059        -0.005274      0.011510     -0.085755
      3.70202      0.90410      6.65249        -0.000953      0.013727      0.060169
      4.54859      3.39594      6.99032         0.012920      0.010915     -0.004354
     -4.60538     -1.83754      8.15347        -0.013236      0.025322      0.024383
     -1.87197     -0.24847      8.20073        -0.004371      0.002538     -0.001003
     -1.86718     -0.30622     11.36365         0.003517     -0.001372      0.003077
     -0.67094      5.03666      6.39582        -0.013450      0.011077      0.023776
     -0.60209      1.96123      6.47682         0.006353     -0.001858      0.024769
     -0.55714      1.96644      3.33852         0.026325      0.006116     -0.012281
      0.73281     -1.93173      8.21818        -0.002463      0.008719     -0.022936
      0.75862     -1.94005     11.43696         0.011775      0.014769     -0.016776
      0.88022     -4.99642      8.29644        -0.004962      0.003993     -0.037494
      2.09083      0.24878      3.41086        -0.008117      0.023603     -0.016252
      4.92896      1.87874      6.47012        -0.002239      0.008651      0.015366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47906261 eV

  ML energy  without entropy=     -320.47906261  ML energy(sigma->0) =     -320.47906261

      MLFF:  cpu time      0.0104: real time      0.0130
     LOOP+:  cpu time      0.0104: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.75280897 E(eV): -.32047906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      487  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72839   -12.25815   -14.19769     2.00401    -1.41956    -0.23396
  in kB     -27.33774   -24.41000   -28.27227     3.99065    -2.82682    -0.46589
  external pressure =      -26.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.67 kB
  Total+kin.   -27.338     -24.410     -28.272       3.991      -2.827      -0.466
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12776      0.24299      6.49870        -0.003900      0.046204      0.038107
      0.29837     -3.99941      4.79467        -0.013319     -0.060854     -0.011258
      1.04885     -2.81331      4.78179         0.031824     -0.088627     -0.027250
      0.35694     -2.00232      5.08069         0.017828     -0.007289     -0.024874
      1.44289     -2.62510      3.76389         0.024867     -0.033970     -0.002796
      1.85010     -2.86136      5.53910        -0.003297     -0.023167      0.005474
     -5.02704     -1.75128      9.72336        -0.008579      0.032168      0.013402
     -4.20667     -3.37333      7.79179        -0.005817      0.014709      0.020986
     -3.34154     -0.85813      7.87628        -0.006487      0.009923      0.006116
     -1.75337      0.13135      9.79165         0.001405     -0.006200      0.000562
     -1.73913      1.34966      2.42517         0.010134      0.012406     -0.006094
     -1.72583      1.13185      7.35351        -0.011124      0.008290      0.006562
     -1.02915      1.88625      4.89523         0.049178     -0.031992      0.002510
     -0.80268      3.52096      6.96542        -0.021001      0.000434     -0.009939
     -0.74340     -1.34214      7.78052        -0.006171      0.000349     -0.004938
     -0.52477     -1.04353     11.90015         0.001900     -0.001609     -0.003400
     -4.35994      1.97492      9.66386        -0.028934     -0.074551      0.019719
      0.73519     -3.49032      7.67484         0.015545      0.006058     -0.009521
      0.84496      5.57057      6.65977        -0.005905      0.007892      0.011123
      0.77774      1.11344      3.03219         0.010701      0.015827     -0.058191
      0.87928     -1.86675      9.82830         0.003790      0.006738     -0.010860
      0.87830      1.43989      6.73509         0.002344      0.022963      0.071953
      1.46722     -4.92267      9.80140        -0.042342     -0.019994     -0.005408
      1.92302     -1.15769      7.50861        -0.006464     -0.004098     -0.026488
      1.96577     -0.40000      4.86622        -0.020414      0.047548      0.008529
     -2.08145      1.06565     12.21554         0.019644      0.008894     -0.006456
     -5.85218     -1.32428      7.24113         0.000132      0.011100      0.000916
     -1.75720      5.93365      7.20395        -0.010688     -0.035202      0.046228
     -0.58742     -5.66129      8.21016        -0.005230      0.011061     -0.084819
      3.70202      0.90417      6.65279        -0.001121      0.013679      0.059724
      4.54866      3.39600      6.99030         0.012883      0.010890     -0.004401
     -4.60542     -1.83747      8.15354        -0.013283      0.025354      0.024262
     -1.87198     -0.24846      8.20073        -0.004410      0.002500     -0.000977
     -1.86717     -0.30622     11.36365         0.003484     -0.001362      0.003114
     -0.67098      5.03670      6.39589        -0.013312      0.011022      0.023495
     -0.60207      1.96123      6.47689         0.006449     -0.001995      0.024652
     -0.55707      1.96645      3.33849         0.026216      0.006099     -0.012207
      0.73280     -1.93170      8.21812        -0.002456      0.008652     -0.022746
      0.75866     -1.94001     11.43692         0.011772      0.014750     -0.016750
      0.88021     -4.99641      8.29633        -0.005147      0.003751     -0.037187
      2.09081      0.24884      3.41082        -0.008250      0.023083     -0.016130
      4.92895      1.87876      6.47017        -0.002445      0.008565      0.015255
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47950410 eV

  ML energy  without entropy=     -320.47950410  ML energy(sigma->0) =     -320.47950410

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.75486962 E(eV): -.32047950E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      488  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72649   -12.26165   -14.20160     1.99873    -1.41927    -0.23470
  in kB     -27.33395   -24.41697   -28.28006     3.98013    -2.82624    -0.46736
  external pressure =      -26.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.68 kB
  Total+kin.   -27.334     -24.417     -28.280       3.980      -2.826      -0.467
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12774      0.24312      6.49882        -0.004071      0.045691      0.037690
      0.29828     -3.99982      4.79460        -0.012515     -0.060509     -0.011327
      1.04906     -2.81390      4.78161         0.032091     -0.087970     -0.027266
      0.35742     -2.00251      5.08003         0.017643     -0.007378     -0.024793
      1.44355     -2.62601      3.76382         0.024758     -0.033705     -0.002832
      1.85001     -2.86199      5.53924        -0.003177     -0.022804      0.005404
     -5.02708     -1.75112      9.72343        -0.008610      0.032142      0.013306
     -4.20670     -3.37326      7.79189        -0.005793      0.014691      0.021086
     -3.34157     -0.85808      7.87631        -0.006485      0.009904      0.006071
     -1.75336      0.13132      9.79165         0.001294     -0.006142      0.000578
     -1.73908      1.34972      2.42514         0.010050      0.012471     -0.006089
     -1.72589      1.13189      7.35354        -0.011070      0.008206      0.006481
     -1.02891      1.88609      4.89524         0.049086     -0.031996      0.002519
     -0.80279      3.52096      6.96537        -0.020730      0.000413     -0.010004
     -0.74344     -1.34214      7.78049        -0.006128      0.000378     -0.004885
     -0.52476     -1.04354     11.90013         0.001875     -0.001632     -0.003429
     -4.36008      1.97454      9.66396        -0.028817     -0.073349      0.019515
      0.73527     -3.49029      7.67480         0.015331      0.005954     -0.009342
      0.84493      5.57060      6.65983        -0.005901      0.007900      0.011163
      0.77779      1.11352      3.03190         0.010654      0.015712     -0.057773
      0.87930     -1.86671      9.82824         0.003833      0.006794     -0.010796
      0.87831      1.44000      6.73545         0.002378      0.022784      0.071643
      1.46701     -4.92277      9.80137        -0.042209     -0.020036     -0.005355
      1.92298     -1.15771      7.50847        -0.006364     -0.003986     -0.026102
      1.96567     -0.39976      4.86626        -0.020523      0.046997      0.008447
     -2.08135      1.06570     12.21551         0.019496      0.008812     -0.006356
     -5.85218     -1.32422      7.24113         0.000116      0.011160      0.000885
     -1.75726      5.93348      7.20418        -0.010695     -0.034907      0.045680
     -0.58744     -5.66123      8.20973        -0.005184      0.010618     -0.083891
      3.70201      0.90424      6.65309        -0.001286      0.013630      0.059281
      4.54872      3.39605      6.99028         0.012844      0.010864     -0.004446
     -4.60546     -1.83740      8.15360        -0.013327      0.025382      0.024140
     -1.87199     -0.24845      8.20072        -0.004447      0.002463     -0.000951
     -1.86716     -0.30623     11.36366         0.003449     -0.001350      0.003149
     -0.67101      5.03673      6.39596        -0.013177      0.010969      0.023216
     -0.60205      1.96122      6.47696         0.006544     -0.002130      0.024533
     -0.55700      1.96647      3.33845         0.026104      0.006081     -0.012132
      0.73280     -1.93168      8.21805        -0.002449      0.008584     -0.022555
      0.75869     -1.93997     11.43687         0.011767      0.014730     -0.016721
      0.88019     -4.99640      8.29622        -0.005328      0.003512     -0.036878
      2.09079      0.24891      3.41077        -0.008382      0.022572     -0.016009
      4.92895      1.87879      6.47021        -0.002646      0.008480      0.015145
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.47994144 eV

  ML energy  without entropy=     -320.47994144  ML energy(sigma->0) =     -320.47994144

      MLFF:  cpu time      0.0101: real time      0.0454
     LOOP+:  cpu time      0.0101: real time      0.0454

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.75692605 E(eV): -.32047994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      489  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72457   -12.26511   -14.20547     1.99347    -1.41898    -0.23545
  in kB     -27.33013   -24.42387   -28.28775     3.96966    -2.82565    -0.46886
  external pressure =      -26.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.68 kB
  Total+kin.   -27.330     -24.424     -28.288       3.970      -2.826      -0.469
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12773      0.24326      6.49893        -0.004236      0.045182      0.037278
      0.29819     -4.00023      4.79452        -0.011729     -0.060159     -0.011392
      1.04927     -2.81449      4.78143         0.032354     -0.087317     -0.027280
      0.35789     -2.00270      5.07937         0.017464     -0.007461     -0.024712
      1.44422     -2.62691      3.76375         0.024651     -0.033446     -0.002868
      1.84992     -2.86261      5.53939        -0.003057     -0.022448      0.005334
     -5.02712     -1.75096      9.72350        -0.008639      0.032115      0.013209
     -4.20673     -3.37318      7.79199        -0.005770      0.014672      0.021181
     -3.34161     -0.85803      7.87634        -0.006482      0.009885      0.006024
     -1.75335      0.13129      9.79165         0.001184     -0.006083      0.000593
     -1.73903      1.34979      2.42511         0.009965      0.012533     -0.006082
     -1.72594      1.13193      7.35357        -0.011015      0.008123      0.006402
     -1.02866      1.88593      4.89525         0.048990     -0.032000      0.002528
     -0.80289      3.52096      6.96532        -0.020460      0.000392     -0.010069
     -0.74347     -1.34214      7.78047        -0.006084      0.000405     -0.004832
     -0.52475     -1.04354     11.90012         0.001850     -0.001653     -0.003458
     -4.36023      1.97417      9.66406        -0.028691     -0.072165      0.019310
      0.73535     -3.49026      7.67475         0.015116      0.005851     -0.009164
      0.84490      5.57064      6.65989        -0.005898      0.007906      0.011200
      0.77784      1.11360      3.03160         0.010607      0.015598     -0.057358
      0.87932     -1.86668      9.82819         0.003876      0.006849     -0.010732
      0.87833      1.44012      6.73581         0.002411      0.022604      0.071334
      1.46680     -4.92287      9.80135        -0.042072     -0.020075     -0.005302
      1.92295     -1.15773      7.50834        -0.006266     -0.003879     -0.025723
      1.96556     -0.39952      4.86630        -0.020630      0.046456      0.008365
     -2.08126      1.06574     12.21547         0.019347      0.008731     -0.006258
     -5.85218     -1.32417      7.24114         0.000100      0.011218      0.000854
     -1.75731      5.93330      7.20441        -0.010703     -0.034617      0.045141
     -0.58747     -5.66117      8.20931        -0.005138      0.010178     -0.082971
      3.70201      0.90430      6.65339        -0.001447      0.013581      0.058840
      4.54879      3.39611      6.99025         0.012803      0.010837     -0.004491
     -4.60550     -1.83733      8.15367        -0.013368      0.025407      0.024017
     -1.87200     -0.24844      8.20072        -0.004483      0.002429     -0.000925
     -1.86715     -0.30623     11.36367         0.003412     -0.001336      0.003184
     -0.67105      5.03676      6.39602        -0.013045      0.010918      0.022940
     -0.60204      1.96122      6.47703         0.006638     -0.002263      0.024414
     -0.55692      1.96649      3.33842         0.025991      0.006062     -0.012056
      0.73279     -1.93165      8.21799        -0.002442      0.008515     -0.022366
      0.75872     -1.93993     11.43682         0.011758      0.014710     -0.016690
      0.88018     -4.99639      8.29612        -0.005504      0.003277     -0.036567
      2.09076      0.24898      3.41072        -0.008512      0.022071     -0.015889
      4.92894      1.87881      6.47026        -0.002844      0.008396      0.015036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48037468 eV

  ML energy  without entropy=     -320.48037468  ML energy(sigma->0) =     -320.48037468

      MLFF:  cpu time      0.0101: real time      0.0207
     LOOP+:  cpu time      0.0101: real time      0.0207

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.75897834 E(eV): -.32048037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      490  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72264   -12.26854   -14.20928     1.98823    -1.41868    -0.23623
  in kB     -27.32628   -24.43069   -28.29535     3.95922    -2.82506    -0.47041
  external pressure =      -26.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.68 kB
  Total+kin.   -27.326     -24.430     -28.295       3.959      -2.825      -0.470
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12772      0.24340      6.49904        -0.004398      0.044678      0.036872
      0.29810     -4.00063      4.79445        -0.010963     -0.059803     -0.011453
      1.04948     -2.81508      4.78125         0.032612     -0.086668     -0.027290
      0.35837     -2.00290      5.07870         0.017293     -0.007537     -0.024631
      1.44488     -2.62782      3.76367         0.024546     -0.033190     -0.002903
      1.84984     -2.86322      5.53954        -0.002939     -0.022101      0.005264
     -5.02716     -1.75080      9.72356        -0.008667      0.032087      0.013113
     -4.20676     -3.37311      7.79210        -0.005746      0.014651      0.021274
     -3.34164     -0.85798      7.87637        -0.006478      0.009866      0.005978
     -1.75334      0.13126      9.79165         0.001075     -0.006023      0.000608
     -1.73898      1.34985      2.42508         0.009879      0.012592     -0.006073
     -1.72600      1.13197      7.35360        -0.010959      0.008043      0.006324
     -1.02842      1.88577      4.89526         0.048889     -0.032001      0.002537
     -0.80300      3.52097      6.96527        -0.020193      0.000372     -0.010134
     -0.74350     -1.34214      7.78044        -0.006041      0.000433     -0.004778
     -0.52474     -1.04355     11.90010         0.001824     -0.001673     -0.003485
     -4.36037      1.97380      9.66416        -0.028557     -0.070999      0.019103
      0.73542     -3.49023      7.67470         0.014901      0.005747     -0.008987
      0.84487      5.57068      6.65994        -0.005894      0.007911      0.011235
      0.77790      1.11368      3.03131         0.010558      0.015485     -0.056949
      0.87934     -1.86665      9.82814         0.003918      0.006902     -0.010667
      0.87834      1.44023      6.73617         0.002442      0.022422      0.071025
      1.46658     -4.92297      9.80132        -0.041931     -0.020110     -0.005248
      1.92292     -1.15775      7.50821        -0.006169     -0.003778     -0.025353
      1.96546     -0.39928      4.86635        -0.020734      0.045924      0.008285
     -2.08116      1.06579     12.21544         0.019197      0.008651     -0.006161
     -5.85218     -1.32411      7.24114         0.000084      0.011273      0.000823
     -1.75736      5.93312      7.20464        -0.010711     -0.034330      0.044609
     -0.58749     -5.66112      8.20888        -0.005090      0.009744     -0.082059
      3.70200      0.90437      6.65369        -0.001605      0.013531      0.058401
      4.54885      3.39616      6.99023         0.012761      0.010810     -0.004534
     -4.60553     -1.83725      8.15374        -0.013406      0.025430      0.023893
     -1.87202     -0.24844      8.20072        -0.004517      0.002396     -0.000900
     -1.86714     -0.30623     11.36368         0.003373     -0.001322      0.003217
     -0.67109      5.03679      6.39609        -0.012916      0.010869      0.022665
     -0.60202      1.96121      6.47710         0.006730     -0.002394      0.024293
     -0.55685      1.96651      3.33838         0.025875      0.006042     -0.011980
      0.73278     -1.93163      8.21792        -0.002435      0.008445     -0.022178
      0.75876     -1.93988     11.43677         0.011748      0.014689     -0.016657
      0.88016     -4.99638      8.29601        -0.005677      0.003047     -0.036256
      2.09074      0.24904      3.41068        -0.008641      0.021578     -0.015771
      4.92893      1.87884      6.47030        -0.003037      0.008312      0.014928
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48080388 eV

  ML energy  without entropy=     -320.48080388  ML energy(sigma->0) =     -320.48080388

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.76102656 E(eV): -.32048080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      491  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72069   -12.27193   -14.21305     1.98302    -1.41838    -0.23702
  in kB     -27.32241   -24.43744   -28.30286     3.94884    -2.82446    -0.47198
  external pressure =      -26.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.69 kB
  Total+kin.   -27.322     -24.437     -28.303       3.949      -2.824      -0.472
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12771      0.24353      6.49916        -0.004555      0.044177      0.036471
      0.29802     -4.00104      4.79437        -0.010215     -0.059442     -0.011510
      1.04970     -2.81567      4.78107         0.032866     -0.086022     -0.027299
      0.35884     -2.00310      5.07804         0.017128     -0.007607     -0.024550
      1.44555     -2.62872      3.76359         0.024442     -0.032939     -0.002937
      1.84975     -2.86383      5.53968        -0.002821     -0.021761      0.005195
     -5.02721     -1.75064      9.72363        -0.008694      0.032058      0.013016
     -4.20679     -3.37304      7.79221        -0.005722      0.014628      0.021363
     -3.34167     -0.85793      7.87640        -0.006473      0.009847      0.005931
     -1.75334      0.13123      9.79166         0.000967     -0.005964      0.000623
     -1.73893      1.34991      2.42505         0.009792      0.012648     -0.006062
     -1.72606      1.13201      7.35364        -0.010902      0.007965      0.006248
     -1.02817      1.88561      4.89528         0.048783     -0.032001      0.002545
     -0.80310      3.52097      6.96522        -0.019927      0.000352     -0.010200
     -0.74353     -1.34214      7.78042        -0.005998      0.000459     -0.004723
     -0.52473     -1.04356     11.90008         0.001797     -0.001691     -0.003511
     -4.36052      1.97343      9.66425        -0.028415     -0.069849      0.018895
      0.73550     -3.49020      7.67465         0.014684      0.005644     -0.008813
      0.84484      5.57072      6.66000        -0.005889      0.007914      0.011268
      0.77795      1.11376      3.03102         0.010508      0.015373     -0.056543
      0.87936     -1.86661      9.82808         0.003959      0.006953     -0.010603
      0.87835      1.44035      6.73653         0.002472      0.022240      0.070716
      1.46637     -4.92307      9.80129        -0.041785     -0.020143     -0.005194
      1.92289     -1.15777      7.50808        -0.006074     -0.003682     -0.024990
      1.96536     -0.39905      4.86639        -0.020835      0.045402      0.008205
     -2.08106      1.06583     12.21541         0.019046      0.008573     -0.006067
     -5.85218     -1.32405      7.24115         0.000068      0.011326      0.000793
     -1.75742      5.93295      7.20487        -0.010719     -0.034047      0.044084
     -0.58752     -5.66107      8.20846        -0.005041      0.009314     -0.081155
      3.70200      0.90444      6.65399        -0.001760      0.013481      0.057964
      4.54892      3.39622      6.99021         0.012717      0.010782     -0.004576
     -4.60557     -1.83718      8.15381        -0.013441      0.025449      0.023768
     -1.87203     -0.24843      8.20072        -0.004550      0.002364     -0.000875
     -1.86713     -0.30624     11.36369         0.003332     -0.001307      0.003249
     -0.67113      5.03682      6.39616        -0.012789      0.010821      0.022393
     -0.60200      1.96121      6.47717         0.006821     -0.002522      0.024171
     -0.55677      1.96652      3.33835         0.025758      0.006021     -0.011902
      0.73277     -1.93160      8.21786        -0.002428      0.008373     -0.021991
      0.75879     -1.93984     11.43672         0.011734      0.014667     -0.016621
      0.88015     -4.99637      8.29591        -0.005846      0.002820     -0.035943
      2.09072      0.24911      3.41063        -0.008768      0.021095     -0.015655
      4.92893      1.87886      6.47034        -0.003227      0.008230      0.014821
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48122908 eV

  ML energy  without entropy=     -320.48122908  ML energy(sigma->0) =     -320.48122908

      MLFF:  cpu time      0.0099: real time      0.0203
     LOOP+:  cpu time      0.0099: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.76307077 E(eV): -.32048123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      492  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71874   -12.27529   -14.21678     1.97782    -1.41808    -0.23783
  in kB     -27.31852   -24.44413   -28.31028     3.93849    -2.82385    -0.47359
  external pressure =      -26.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.69 kB
  Total+kin.   -27.318     -24.444     -28.310       3.938      -2.824      -0.474
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12770      0.24367      6.49927        -0.004707      0.043681      0.036075
      0.29794     -4.00144      4.79429        -0.009485     -0.059076     -0.011563
      1.04992     -2.81625      4.78088         0.033116     -0.085381     -0.027304
      0.35931     -2.00330      5.07737         0.016971     -0.007671     -0.024469
      1.44621     -2.62962      3.76351         0.024340     -0.032692     -0.002971
      1.84967     -2.86443      5.53982        -0.002704     -0.021428      0.005126
     -5.02725     -1.75047      9.72370        -0.008720      0.032028      0.012919
     -4.20682     -3.37296      7.79231        -0.005697      0.014604      0.021448
     -3.34170     -0.85788      7.87643        -0.006468      0.009828      0.005883
     -1.75333      0.13120      9.79166         0.000860     -0.005904      0.000637
     -1.73888      1.34998      2.42502         0.009705      0.012702     -0.006049
     -1.72611      1.13205      7.35367        -0.010844      0.007888      0.006173
     -1.02792      1.88545      4.89529         0.048673     -0.032000      0.002553
     -0.80320      3.52097      6.96517        -0.019662      0.000333     -0.010266
     -0.74356     -1.34214      7.78039        -0.005955      0.000486     -0.004668
     -0.52472     -1.04357     11.90006         0.001771     -0.001708     -0.003536
     -4.36066      1.97307      9.66435        -0.028266     -0.068716      0.018686
      0.73558     -3.49017      7.67461         0.014467      0.005542     -0.008641
      0.84481      5.57076      6.66005        -0.005885      0.007916      0.011299
      0.77800      1.11383      3.03073         0.010457      0.015262     -0.056140
      0.87938     -1.86658      9.82803         0.003999      0.007002     -0.010538
      0.87836      1.44046      6.73689         0.002500      0.022056      0.070407
      1.46616     -4.92317      9.80126        -0.041634     -0.020172     -0.005139
      1.92285     -1.15779      7.50795        -0.005979     -0.003591     -0.024634
      1.96525     -0.39882      4.86643        -0.020935      0.044889      0.008126
     -2.08096      1.06587     12.21538         0.018894      0.008496     -0.005974
     -5.85218     -1.32400      7.24115         0.000053      0.011377      0.000762
     -1.75747      5.93277      7.20510        -0.010728     -0.033767      0.043567
     -0.58755     -5.66102      8.20805        -0.004992      0.008889     -0.080258
      3.70199      0.90451      6.65429        -0.001911      0.013430      0.057528
      4.54898      3.39627      6.99019         0.012671      0.010753     -0.004616
     -4.60561     -1.83711      8.15388        -0.013473      0.025466      0.023642
     -1.87204     -0.24842      8.20071        -0.004581      0.002335     -0.000851
     -1.86712     -0.30624     11.36370         0.003290     -0.001290      0.003280
     -0.67116      5.03685      6.39622        -0.012665      0.010775      0.022123
     -0.60198      1.96120      6.47724         0.006910     -0.002649      0.024048
     -0.55670      1.96654      3.33831         0.025638      0.005999     -0.011825
      0.73277     -1.93158      8.21780        -0.002422      0.008300     -0.021805
      0.75882     -1.93980     11.43668         0.011718      0.014644     -0.016583
      0.88013     -4.99636      8.29580        -0.006011      0.002597     -0.035630
      2.09069      0.24917      3.41059        -0.008893      0.020621     -0.015540
      4.92892      1.87888      6.47039        -0.003412      0.008148      0.014715
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48165036 eV

  ML energy  without entropy=     -320.48165036  ML energy(sigma->0) =     -320.48165036

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.76511104 E(eV): -.32048165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      493  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71677   -12.27861   -14.22047     1.97265    -1.41777    -0.23865
  in kB     -27.31460   -24.45074   -28.31762     3.92819    -2.82325    -0.47524
  external pressure =      -26.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.69 kB
  Total+kin.   -27.315     -24.451     -28.317       3.928      -2.823      -0.475
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12768      0.24380      6.49938        -0.004855      0.043189      0.035684
      0.29787     -4.00185      4.79421        -0.008773     -0.058706     -0.011612
      1.05014     -2.81684      4.78070         0.033361     -0.084744     -0.027307
      0.35978     -2.00351      5.07670         0.016820     -0.007729     -0.024387
      1.44688     -2.63052      3.76344         0.024239     -0.032449     -0.003004
      1.84960     -2.86503      5.53997        -0.002588     -0.021103      0.005057
     -5.02730     -1.75031      9.72376        -0.008745      0.031997      0.012823
     -4.20685     -3.37289      7.79242        -0.005673      0.014579      0.021530
     -3.34174     -0.85783      7.87646        -0.006462      0.009809      0.005836
     -1.75333      0.13117      9.79166         0.000755     -0.005844      0.000652
     -1.73883      1.35004      2.42499         0.009617      0.012753     -0.006034
     -1.72617      1.13209      7.35370        -0.010785      0.007813      0.006099
     -1.02767      1.88528      4.89530         0.048559     -0.031998      0.002561
     -0.80331      3.52097      6.96512        -0.019400      0.000314     -0.010332
     -0.74359     -1.34213      7.78037        -0.005912      0.000511     -0.004612
     -0.52471     -1.04358     11.90005         0.001743     -0.001723     -0.003561
     -4.36081      1.97271      9.66445        -0.028110     -0.067600      0.018476
      0.73565     -3.49014      7.67456         0.014250      0.005439     -0.008470
      0.84478      5.57080      6.66011        -0.005880      0.007917      0.011328
      0.77806      1.11391      3.03045         0.010404      0.015153     -0.055742
      0.87940     -1.86654      9.82797         0.004038      0.007050     -0.010473
      0.87838      1.44057      6.73725         0.002527      0.021871      0.070098
      1.46594     -4.92328      9.80124        -0.041480     -0.020197     -0.005084
      1.92282     -1.15781      7.50782        -0.005887     -0.003506     -0.024286
      1.96515     -0.39858      4.86647        -0.021032      0.044385      0.008048
     -2.08087      1.06592     12.21535         0.018741      0.008420     -0.005883
     -5.85218     -1.32394      7.24115         0.000037      0.011424      0.000733
     -1.75753      5.93260      7.20533        -0.010737     -0.033492      0.043058
     -0.58757     -5.66097      8.20763        -0.004941      0.008469     -0.079369
      3.70198      0.90458      6.65458        -0.002059      0.013378      0.057095
      4.54905      3.39633      6.99016         0.012624      0.010724     -0.004656
     -4.60565     -1.83703      8.15395        -0.013502      0.025480      0.023514
     -1.87206     -0.24842      8.20071        -0.004611      0.002307     -0.000826
     -1.86711     -0.30624     11.36371         0.003246     -0.001272      0.003310
     -0.67120      5.03688      6.39629        -0.012544      0.010731      0.021855
     -0.60196      1.96119      6.47731         0.006998     -0.002774      0.023924
     -0.55662      1.96656      3.33828         0.025516      0.005977     -0.011746
      0.73276     -1.93155      8.21773        -0.002416      0.008226     -0.021620
      0.75886     -1.93976     11.43663         0.011700      0.014621     -0.016543
      0.88011     -4.99635      8.29570        -0.006172      0.002378     -0.035316
      2.09067      0.24923      3.41054        -0.009017      0.020155     -0.015427
      4.92891      1.87891      6.47043        -0.003593      0.008066      0.014611
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48206775 eV

  ML energy  without entropy=     -320.48206775  ML energy(sigma->0) =     -320.48206775

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.76714744 E(eV): -.32048207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      494  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71479   -12.28190   -14.22411     1.96750    -1.41746    -0.23950
  in kB     -27.31066   -24.45729   -28.32487     3.91793    -2.82263    -0.47691
  external pressure =      -26.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.70 kB
  Total+kin.   -27.311     -24.457     -28.325       3.918      -2.823      -0.477
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12767      0.24394      6.49949        -0.004999      0.042701      0.035299
      0.29781     -4.00225      4.79414        -0.008077     -0.058331     -0.011658
      1.05037     -2.81743      4.78051         0.033603     -0.084110     -0.027308
      0.36024     -2.00372      5.07603         0.016675     -0.007782     -0.024306
      1.44754     -2.63142      3.76335         0.024140     -0.032210     -0.003036
      1.84952     -2.86562      5.54011        -0.002473     -0.020785      0.004988
     -5.02734     -1.75015      9.72383        -0.008769      0.031966      0.012726
     -4.20688     -3.37281      7.79253        -0.005649      0.014552      0.021609
     -3.34177     -0.85778      7.87649        -0.006455      0.009790      0.005787
     -1.75332      0.13114      9.79167         0.000650     -0.005784      0.000665
     -1.73878      1.35011      2.42496         0.009528      0.012801     -0.006017
     -1.72622      1.13213      7.35373        -0.010726      0.007740      0.006027
     -1.02742      1.88512      4.89531         0.048441     -0.031994      0.002568
     -0.80341      3.52097      6.96507        -0.019139      0.000295     -0.010398
     -0.74362     -1.34213      7.78035        -0.005870      0.000537     -0.004556
     -0.52470     -1.04359     11.90003         0.001715     -0.001737     -0.003585
     -4.36095      1.97236      9.66454        -0.027946     -0.066500      0.018265
      0.73573     -3.49012      7.67452         0.014032      0.005337     -0.008301
      0.84475      5.57084      6.66017        -0.005876      0.007916      0.011355
      0.77811      1.11399      3.03016         0.010350      0.015044     -0.055348
      0.87942     -1.86651      9.82792         0.004076      0.007096     -0.010408
      0.87839      1.44069      6.73761         0.002552      0.021686      0.069789
      1.46573     -4.92338      9.80121        -0.041322     -0.020220     -0.005028
      1.92279     -1.15783      7.50769        -0.005795     -0.003425     -0.023946
      1.96504     -0.39835      4.86652        -0.021127      0.043889      0.007971
     -2.08077      1.06596     12.21532         0.018587      0.008346     -0.005794
     -5.85218     -1.32388      7.24116         0.000022      0.011470      0.000703
     -1.75758      5.93243      7.20555        -0.010746     -0.033220      0.042556
     -0.58760     -5.66092      8.20722        -0.004890      0.008054     -0.078488
      3.70197      0.90465      6.65488        -0.002204      0.013326      0.056663
      4.54911      3.39638      6.99014         0.012575      0.010694     -0.004694
     -4.60569     -1.83696      8.15402        -0.013529      0.025491      0.023386
     -1.87207     -0.24841      8.20071        -0.004639      0.002281     -0.000802
     -1.86711     -0.30625     11.36372         0.003201     -0.001253      0.003339
     -0.67124      5.03692      6.39635        -0.012425      0.010687      0.021589
     -0.60194      1.96119      6.47738         0.007085     -0.002896      0.023800
     -0.55655      1.96658      3.33825         0.025393      0.005954     -0.011667
      0.73275     -1.93153      8.21767        -0.002410      0.008150     -0.021436
      0.75889     -1.93971     11.43658         0.011679      0.014597     -0.016501
      0.88010     -4.99634      8.29559        -0.006329      0.002162     -0.035001
      2.09064      0.24929      3.41050        -0.009140      0.019698     -0.015315
      4.92890      1.87893      6.47047        -0.003771      0.007986      0.014507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48248131 eV

  ML energy  without entropy=     -320.48248131  ML energy(sigma->0) =     -320.48248131

      MLFF:  cpu time      0.0099: real time      0.0190
     LOOP+:  cpu time      0.0099: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.76918002 E(eV): -.32048248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      495  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71281   -12.28515   -14.22770     1.96237    -1.41715    -0.24035
  in kB     -27.30670   -24.46377   -28.33203     3.90772    -2.82201    -0.47862
  external pressure =      -26.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.70 kB
  Total+kin.   -27.307     -24.464     -28.332       3.908      -2.822      -0.479
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12765      0.24407      6.49960        -0.005139      0.042218      0.034918
      0.29774     -4.00265      4.79406        -0.007399     -0.057951     -0.011701
      1.05060     -2.81801      4.78032         0.033840     -0.083481     -0.027306
      0.36071     -2.00393      5.07536         0.016537     -0.007829     -0.024224
      1.44821     -2.63231      3.76327         0.024043     -0.031975     -0.003067
      1.84945     -2.86620      5.54025        -0.002358     -0.020474      0.004920
     -5.02738     -1.74998      9.72390        -0.008791      0.031933      0.012629
     -4.20691     -3.37274      7.79264        -0.005625      0.014523      0.021685
     -3.34180     -0.85773      7.87652        -0.006448      0.009771      0.005739
     -1.75332      0.13111      9.79167         0.000547     -0.005724      0.000679
     -1.73873      1.35017      2.42492         0.009439      0.012847     -0.005998
     -1.72628      1.13218      7.35376        -0.010665      0.007668      0.005956
     -1.02717      1.88496      4.89533         0.048318     -0.031988      0.002575
     -0.80351      3.52097      6.96501        -0.018880      0.000277     -0.010465
     -0.74365     -1.34213      7.78032        -0.005828      0.000562     -0.004499
     -0.52469     -1.04360     11.90001         0.001687     -0.001750     -0.003607
     -4.36110      1.97201      9.66464        -0.027776     -0.065416      0.018053
      0.73580     -3.49009      7.67447         0.013813      0.005236     -0.008134
      0.84472      5.57089      6.66023        -0.005871      0.007914      0.011380
      0.77816      1.11407      3.02987         0.010296      0.014937     -0.054957
      0.87944     -1.86647      9.82786         0.004113      0.007141     -0.010343
      0.87840      1.44080      6.73797         0.002576      0.021499      0.069481
      1.46552     -4.92348      9.80119        -0.041160     -0.020240     -0.004972
      1.92276     -1.15785      7.50757        -0.005705     -0.003350     -0.023612
      1.96493     -0.39812      4.86656        -0.021220      0.043402      0.007894
     -2.08067      1.06601     12.21528         0.018433      0.008273     -0.005706
     -5.85218     -1.32382      7.24116         0.000007      0.011513      0.000674
     -1.75764      5.93225      7.20577        -0.010755     -0.032952      0.042061
     -0.58762     -5.66088      8.20681        -0.004838      0.007644     -0.077615
      3.70196      0.90472      6.65517        -0.002345      0.013273      0.056234
      4.54918      3.39644      6.99011         0.012525      0.010663     -0.004731
     -4.60573     -1.83688      8.15409        -0.013553      0.025500      0.023257
     -1.87208     -0.24840      8.20071        -0.004665      0.002256     -0.000778
     -1.86710     -0.30625     11.36373         0.003154     -0.001234      0.003366
     -0.67128      5.03695      6.39642        -0.012308      0.010646      0.021326
     -0.60192      1.96118      6.47745         0.007170     -0.003017      0.023674
     -0.55647      1.96659      3.33821         0.025267      0.005930     -0.011587
      0.73275     -1.93150      8.21760        -0.002404      0.008074     -0.021253
      0.75893     -1.93967     11.43653         0.011655      0.014573     -0.016456
      0.88008     -4.99634      8.29549        -0.006482      0.001951     -0.034685
      2.09061      0.24935      3.41045        -0.009261      0.019250     -0.015204
      4.92889      1.87896      6.47051        -0.003944      0.007906      0.014404
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48289108 eV

  ML energy  without entropy=     -320.48289108  ML energy(sigma->0) =     -320.48289108

      MLFF:  cpu time      0.0099: real time      0.0382
     LOOP+:  cpu time      0.0099: real time      0.0382

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.77120885 E(eV): -.32048289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      496  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71081   -12.28837   -14.23126     1.95726    -1.41684    -0.24123
  in kB     -27.30272   -24.47018   -28.33911     3.89755    -2.82139    -0.48036
  external pressure =      -26.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.70 kB
  Total+kin.   -27.303     -24.470     -28.339       3.898      -2.821      -0.480
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12764      0.24420      6.49971        -0.005275      0.041738      0.034543
      0.29769     -4.00306      4.79398        -0.006737     -0.057568     -0.011740
      1.05083     -2.81859      4.78014         0.034074     -0.082855     -0.027302
      0.36117     -2.00414      5.07469         0.016405     -0.007870     -0.024143
      1.44888     -2.63320      3.76319         0.023947     -0.031743     -0.003098
      1.84938     -2.86678      5.54038        -0.002244     -0.020170      0.004852
     -5.02743     -1.74982      9.72396        -0.008813      0.031900      0.012532
     -4.20694     -3.37266      7.79275        -0.005601      0.014494      0.021757
     -3.34184     -0.85768      7.87655        -0.006439      0.009752      0.005689
     -1.75332      0.13108      9.79167         0.000445     -0.005663      0.000693
     -1.73868      1.35024      2.42489         0.009349      0.012890     -0.005978
     -1.72633      1.13222      7.35380        -0.010603      0.007598      0.005886
     -1.02692      1.88479      4.89534         0.048192     -0.031981      0.002582
     -0.80361      3.52098      6.96496        -0.018622      0.000259     -0.010532
     -0.74368     -1.34213      7.78030        -0.005786      0.000586     -0.004442
     -0.52468     -1.04360     11.89999         0.001658     -0.001761     -0.003629
     -4.36124      1.97166      9.66473        -0.027600     -0.064348      0.017840
      0.73587     -3.49006      7.67443         0.013594      0.005134     -0.007968
      0.84469      5.57093      6.66029        -0.005866      0.007911      0.011402
      0.77822      1.11415      3.02958         0.010240      0.014830     -0.054570
      0.87946     -1.86643      9.82781         0.004149      0.007184     -0.010277
      0.87841      1.44091      6.73834         0.002598      0.021312      0.069173
      1.46530     -4.92359      9.80116        -0.040994     -0.020256     -0.004916
      1.92273     -1.15786      7.50744        -0.005616     -0.003279     -0.023286
      1.96482     -0.39789      4.86660        -0.021311      0.042923      0.007819
     -2.08058      1.06605     12.21525         0.018277      0.008201     -0.005620
     -5.85218     -1.32376      7.24117        -0.000008      0.011553      0.000646
     -1.75769      5.93208      7.20599        -0.010764     -0.032687      0.041573
     -0.58765     -5.66084      8.20640        -0.004785      0.007239     -0.076750
      3.70195      0.90479      6.65547        -0.002483      0.013219      0.055806
      4.54924      3.39649      6.99009         0.012474      0.010632     -0.004767
     -4.60577     -1.83681      8.15416        -0.013574      0.025506      0.023128
     -1.87210     -0.24840      8.20070        -0.004690      0.002233     -0.000755
     -1.86709     -0.30626     11.36374         0.003106     -0.001213      0.003393
     -0.67131      5.03698      6.39648        -0.012194      0.010606      0.021064
     -0.60190      1.96117      6.47752         0.007254     -0.003136      0.023547
     -0.55640      1.96661      3.33818         0.025140      0.005906     -0.011507
      0.73274     -1.93148      8.21754        -0.002399      0.007996     -0.021070
      0.75896     -1.93963     11.43648         0.011630      0.014548     -0.016410
      0.88006     -4.99633      8.29539        -0.006631      0.001743     -0.034369
      2.09059      0.24941      3.41040        -0.009381      0.018811     -0.015095
      4.92888      1.87898      6.47056        -0.004114      0.007828      0.014303
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48329712 eV

  ML energy  without entropy=     -320.48329712  ML energy(sigma->0) =     -320.48329712

      MLFF:  cpu time      0.0105: real time      0.0190
     LOOP+:  cpu time      0.0105: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.77323399 E(eV): -.32048330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      497  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70880   -12.29156   -14.23477     1.95218    -1.41653    -0.24212
  in kB     -27.29872   -24.47653   -28.34610     3.88743    -2.82077    -0.48213
  external pressure =      -26.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.71 kB
  Total+kin.   -27.299     -24.476     -28.346       3.887      -2.821      -0.482
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12762      0.24433      6.49982        -0.005407      0.041263      0.034173
      0.29763     -4.00346      4.79390        -0.006091     -0.057181     -0.011776
      1.05106     -2.81917      4.77995         0.034303     -0.082233     -0.027295
      0.36163     -2.00436      5.07401         0.016278     -0.007907     -0.024061
      1.44955     -2.63409      3.76310         0.023852     -0.031516     -0.003128
      1.84931     -2.86735      5.54052        -0.002131     -0.019873      0.004785
     -5.02748     -1.74965      9.72403        -0.008833      0.031865      0.012435
     -4.20697     -3.37259      7.79287        -0.005577      0.014463      0.021826
     -3.34187     -0.85762      7.87658        -0.006430      0.009732      0.005640
     -1.75331      0.13105      9.79168         0.000344     -0.005603      0.000706
     -1.73863      1.35030      2.42486         0.009258      0.012931     -0.005956
     -1.72639      1.13226      7.35383        -0.010541      0.007529      0.005818
     -1.02667      1.88462      4.89535         0.048062     -0.031973      0.002588
     -0.80371      3.52098      6.96490        -0.018367      0.000241     -0.010598
     -0.74371     -1.34212      7.78028        -0.005744      0.000611     -0.004385
     -0.52468     -1.04361     11.89997         0.001629     -0.001771     -0.003650
     -4.36139      1.97132      9.66483        -0.027417     -0.063295      0.017626
      0.73595     -3.49003      7.67439         0.013374      0.005034     -0.007805
      0.84466      5.57097      6.66035        -0.005860      0.007907      0.011423
      0.77827      1.11423      3.02929         0.010184      0.014724     -0.054187
      0.87948     -1.86640      9.82776         0.004185      0.007225     -0.010212
      0.87843      1.44102      6.73870         0.002620      0.021124      0.068864
      1.46509     -4.92369      9.80113        -0.040824     -0.020270     -0.004859
      1.92270     -1.15788      7.50732        -0.005529     -0.003214     -0.022967
      1.96471     -0.39767      4.86664        -0.021400      0.042453      0.007744
     -2.08048      1.06609     12.21522         0.018122      0.008130     -0.005536
     -5.85218     -1.32370      7.24117        -0.000023      0.011591      0.000617
     -1.75775      5.93191      7.20621        -0.010774     -0.032426      0.041093
     -0.58767     -5.66079      8.20599        -0.004732      0.006839     -0.075893
      3.70194      0.90486      6.65576        -0.002618      0.013165      0.055380
      4.54931      3.39655      6.99007         0.012421      0.010601     -0.004802
     -4.60581     -1.83673      8.15423        -0.013592      0.025509      0.022997
     -1.87211     -0.24839      8.20070        -0.004714      0.002212     -0.000732
     -1.86708     -0.30626     11.36375         0.003056     -0.001191      0.003418
     -0.67135      5.03701      6.39654        -0.012082      0.010567      0.020804
     -0.60188      1.96116      6.47759         0.007336     -0.003253      0.023420
     -0.55632      1.96663      3.33814         0.025010      0.005881     -0.011426
      0.73273     -1.93146      8.21748        -0.002394      0.007918     -0.020889
      0.75900     -1.93959     11.43643         0.011602      0.014522     -0.016363
      0.88004     -4.99632      8.29528        -0.006776      0.001539     -0.034053
      2.09056      0.24947      3.41036        -0.009499      0.018379     -0.014987
      4.92887      1.87900      6.47060        -0.004280      0.007750      0.014202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48369947 eV

  ML energy  without entropy=     -320.48369947  ML energy(sigma->0) =     -320.48369947

      MLFF:  cpu time      0.0155: real time      0.0157
     LOOP+:  cpu time      0.0155: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.77525550 E(eV): -.32048370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      498  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70677   -12.29471   -14.23824     1.94712    -1.41621    -0.24302
  in kB     -27.29469   -24.48281   -28.35301     3.87736    -2.82014    -0.48393
  external pressure =      -26.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.71 kB
  Total+kin.   -27.295     -24.483     -28.353       3.877      -2.820      -0.484
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12761      0.24446      6.49992        -0.005535      0.040791      0.033807
      0.29758     -4.00386      4.79381        -0.005461     -0.056790     -0.011809
      1.05130     -2.81975      4.77976         0.034529     -0.081616     -0.027286
      0.36209     -2.00458      5.07334         0.016158     -0.007939     -0.023980
      1.45022     -2.63498      3.76302         0.023759     -0.031292     -0.003157
      1.84925     -2.86792      5.54066        -0.002018     -0.019582      0.004718
     -5.02752     -1.74948      9.72410        -0.008852      0.031830      0.012338
     -4.20700     -3.37251      7.79298        -0.005553      0.014431      0.021892
     -3.34190     -0.85757      7.87661        -0.006421      0.009713      0.005590
     -1.75331      0.13102      9.79168         0.000244     -0.005542      0.000719
     -1.73858      1.35037      2.42483         0.009167      0.012969     -0.005931
     -1.72644      1.13230      7.35386        -0.010478      0.007462      0.005751
     -1.02642      1.88446      4.89537         0.047928     -0.031964      0.002594
     -0.80380      3.52098      6.96485        -0.018114      0.000224     -0.010665
     -0.74374     -1.34212      7.78025        -0.005703      0.000635     -0.004326
     -0.52467     -1.04362     11.89995         0.001600     -0.001780     -0.003670
     -4.36153      1.97098      9.66492        -0.027228     -0.062257      0.017412
      0.73602     -3.49001      7.67435         0.013155      0.004933     -0.007643
      0.84463      5.57101      6.66041        -0.005855      0.007902      0.011442
      0.77833      1.11430      3.02901         0.010127      0.014620     -0.053808
      0.87950     -1.86636      9.82770         0.004219      0.007265     -0.010146
      0.87844      1.44114      6.73906         0.002640      0.020935      0.068556
      1.46487     -4.92380      9.80111        -0.040651     -0.020280     -0.004803
      1.92267     -1.15790      7.50720        -0.005443     -0.003153     -0.022655
      1.96460     -0.39744      4.86668        -0.021487      0.041990      0.007670
     -2.08038      1.06613     12.21520         0.017965      0.008061     -0.005454
     -5.85218     -1.32364      7.24117        -0.000037      0.011627      0.000589
     -1.75781      5.93174      7.20643        -0.010783     -0.032168      0.040619
     -0.58770     -5.66076      8.20559        -0.004678      0.006444     -0.075043
      3.70192      0.90493      6.65605        -0.002749      0.013111      0.054957
      4.54937      3.39660      6.99004         0.012366      0.010569     -0.004835
     -4.60585     -1.83666      8.15430        -0.013608      0.025510      0.022866
     -1.87212     -0.24838      8.20070        -0.004737      0.002192     -0.000709
     -1.86707     -0.30626     11.36376         0.003005     -0.001169      0.003443
     -0.67139      5.03704      6.39661        -0.011973      0.010529      0.020547
     -0.60186      1.96115      6.47766         0.007417     -0.003367      0.023291
     -0.55625      1.96665      3.33811         0.024879      0.005856     -0.011345
      0.73272     -1.93143      8.21741        -0.002389      0.007839     -0.020709
      0.75903     -1.93954     11.43638         0.011571      0.014496     -0.016313
      0.88002     -4.99632      8.29518        -0.006917      0.001338     -0.033736
      2.09053      0.24953      3.41031        -0.009616      0.017956     -0.014880
      4.92885      1.87903      6.47064        -0.004442      0.007673      0.014103
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48409819 eV

  ML energy  without entropy=     -320.48409819  ML energy(sigma->0) =     -320.48409819

      MLFF:  cpu time      0.0127: real time      0.0439
     LOOP+:  cpu time      0.0127: real time      0.0439

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.77727343 E(eV): -.32048410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      499  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70474   -12.29784   -14.24167     1.94208    -1.41589    -0.24394
  in kB     -27.29064   -24.48903   -28.35984     3.86733    -2.81951    -0.48577
  external pressure =      -26.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.71 kB
  Total+kin.   -27.291     -24.489     -28.360       3.867      -2.819      -0.486
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12759      0.24459      6.50003        -0.005658      0.040324      0.033447
      0.29754     -4.00426      4.79373        -0.004847     -0.056396     -0.011838
      1.05154     -2.82033      4.77956         0.034751     -0.081003     -0.027275
      0.36255     -2.00480      5.07266         0.016043     -0.007965     -0.023898
      1.45089     -2.63587      3.76293         0.023668     -0.031072     -0.003186
      1.84919     -2.86848      5.54079        -0.001907     -0.019297      0.004652
     -5.02757     -1.74932      9.72416        -0.008870      0.031795      0.012242
     -4.20702     -3.37243      7.79310        -0.005529      0.014398      0.021955
     -3.34194     -0.85752      7.87664        -0.006410      0.009693      0.005539
     -1.75331      0.13099      9.79168         0.000145     -0.005481      0.000731
     -1.73853      1.35044      2.42480         0.009075      0.013004     -0.005906
     -1.72650      1.13234      7.35389        -0.010415      0.007396      0.005685
     -1.02616      1.88429      4.89538         0.047790     -0.031953      0.002600
     -0.80390      3.52098      6.96479        -0.017862      0.000207     -0.010732
     -0.74377     -1.34212      7.78023        -0.005661      0.000658     -0.004268
     -0.52466     -1.04363     11.89994         0.001570     -0.001788     -0.003690
     -4.36168      1.97064      9.66502        -0.027034     -0.061234      0.017197
      0.73609     -3.48998      7.67430         0.012934      0.004833     -0.007482
      0.84460      5.57105      6.66047        -0.005849      0.007896      0.011458
      0.77838      1.11438      3.02872         0.010069      0.014516     -0.053433
      0.87953     -1.86632      9.82765         0.004253      0.007303     -0.010081
      0.87845      1.44125      6.73942         0.002658      0.020745      0.068249
      1.46466     -4.92391      9.80108        -0.040475     -0.020288     -0.004746
      1.92264     -1.15792      7.50708        -0.005358     -0.003097     -0.022349
      1.96449     -0.39722      4.86672        -0.021572      0.041535      0.007596
     -2.08029      1.06618     12.21517         0.017809      0.007993     -0.005373
     -5.85218     -1.32358      7.24118        -0.000052      0.011660      0.000562
     -1.75786      5.93157      7.20665        -0.010792     -0.031914      0.040152
     -0.58772     -5.66072      8.20519        -0.004624      0.006053     -0.074201
      3.70191      0.90499      6.65635        -0.002877      0.013056      0.054535
      4.54944      3.39666      6.99002         0.012310      0.010536     -0.004868
     -4.60589     -1.83658      8.15437        -0.013622      0.025509      0.022734
     -1.87214     -0.24838      8.20070        -0.004758      0.002173     -0.000686
     -1.86706     -0.30627     11.36377         0.002953     -0.001146      0.003466
     -0.67142      5.03707      6.39667        -0.011866      0.010493      0.020291
     -0.60183      1.96114      6.47773         0.007497     -0.003480      0.023162
     -0.55617      1.96666      3.33807         0.024746      0.005830     -0.011263
      0.73272     -1.93141      8.21735        -0.002385      0.007758     -0.020530
      0.75907     -1.93950     11.43634         0.011539      0.014470     -0.016262
      0.88000     -4.99631      8.29508        -0.007055      0.001141     -0.033420
      2.09050      0.24958      3.41027        -0.009731      0.017541     -0.014775
      4.92884      1.87905      6.47069        -0.004600      0.007598      0.014005
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48449331 eV

  ML energy  without entropy=     -320.48449331  ML energy(sigma->0) =     -320.48449331

      MLFF:  cpu time      0.0144: real time      0.0307
     LOOP+:  cpu time      0.0144: real time      0.0307

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.77928784 E(eV): -.32048449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      500  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70270   -12.30093   -14.24505     1.93707    -1.41557    -0.24488
  in kB     -27.28658   -24.49519   -28.36658     3.85735    -2.81887    -0.48763
  external pressure =      -26.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.72 kB
  Total+kin.   -27.286     -24.495     -28.366       3.857      -2.819      -0.488
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12757      0.24472      6.50014        -0.005778      0.039860      0.033092
      0.29750     -4.00467      4.79365        -0.004247     -0.055999     -0.011865
      1.05178     -2.82091      4.77937         0.034969     -0.080393     -0.027262
      0.36301     -2.00502      5.07199         0.015934     -0.007988     -0.023816
      1.45156     -2.63676      3.76284         0.023578     -0.030855     -0.003214
      1.84913     -2.86903      5.54093        -0.001796     -0.019020      0.004586
     -5.02762     -1.74915      9.72423        -0.008887      0.031758      0.012145
     -4.20705     -3.37236      7.79321        -0.005505      0.014363      0.022015
     -3.34197     -0.85747      7.87667        -0.006399      0.009673      0.005489
     -1.75331      0.13096      9.79169         0.000047     -0.005421      0.000743
     -1.73848      1.35051      2.42477         0.008982      0.013037     -0.005878
     -1.72656      1.13237      7.35392        -0.010351      0.007332      0.005621
     -1.02591      1.88412      4.89539         0.047650     -0.031941      0.002606
     -0.80400      3.52098      6.96474        -0.017612      0.000191     -0.010799
     -0.74380     -1.34211      7.78021        -0.005620      0.000681     -0.004209
     -0.52465     -1.04364     11.89992         0.001540     -0.001794     -0.003708
     -4.36182      1.97031      9.66511        -0.026835     -0.060226      0.016982
      0.73616     -3.48995      7.67426         0.012714      0.004734     -0.007323
      0.84457      5.57109      6.66053        -0.005844      0.007889      0.011473
      0.77843      1.11446      3.02844         0.010010      0.014414     -0.053061
      0.87955     -1.86628      9.82760         0.004286      0.007340     -0.010015
      0.87847      1.44136      6.73979         0.002676      0.020555      0.067941
      1.46444     -4.92401      9.80106        -0.040295     -0.020293     -0.004688
      1.92261     -1.15793      7.50696        -0.005275     -0.003045     -0.022050
      1.96438     -0.39699      4.86676        -0.021655      0.041088      0.007524
     -2.08019      1.06622     12.21514         0.017652      0.007926     -0.005293
     -5.85218     -1.32352      7.24118        -0.000066      0.011690      0.000534
     -1.75792      5.93139      7.20687        -0.010802     -0.031663      0.039692
     -0.58775     -5.66068      8.20479        -0.004569      0.005668     -0.073367
      3.70190      0.90506      6.65664        -0.003002      0.013000      0.054115
      4.54950      3.39672      6.98999         0.012252      0.010503     -0.004899
     -4.60593     -1.83650      8.15443        -0.013633      0.025505      0.022602
     -1.87215     -0.24837      8.20069        -0.004777      0.002157     -0.000664
     -1.86705     -0.30627     11.36378         0.002899     -0.001122      0.003488
     -0.67146      5.03711      6.39673        -0.011761      0.010457      0.020038
     -0.60181      1.96113      6.47781         0.007575     -0.003591      0.023033
     -0.55610      1.96668      3.33804         0.024612      0.005803     -0.011181
      0.73271     -1.93138      8.21729        -0.002381      0.007677     -0.020352
      0.75910     -1.93945     11.43629         0.011504      0.014442     -0.016209
      0.87998     -4.99631      8.29497        -0.007188      0.000948     -0.033103
      2.09048      0.24964      3.41022        -0.009845      0.017134     -0.014670
      4.92883      1.87907      6.47073        -0.004755      0.007523      0.013907
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48488488 eV

  ML energy  without entropy=     -320.48488488  ML energy(sigma->0) =     -320.48488488

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.78129879 E(eV): -.32048488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      501  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70065   -12.30399   -14.24839     1.93209    -1.41525    -0.24583
  in kB     -27.28249   -24.50128   -28.37323     3.84742    -2.81824    -0.48952
  external pressure =      -26.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.72 kB
  Total+kin.   -27.282     -24.501     -28.373       3.847      -2.818      -0.490
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12755      0.24485      6.50024        -0.005895      0.039401      0.032742
      0.29746     -4.00507      4.79356        -0.003662     -0.055599     -0.011890
      1.05203     -2.82148      4.77918         0.035184     -0.079788     -0.027246
      0.36346     -2.00525      5.07131         0.015830     -0.008005     -0.023735
      1.45223     -2.63764      3.76275         0.023489     -0.030642     -0.003241
      1.84907     -2.86959      5.54106        -0.001686     -0.018748      0.004520
     -5.02766     -1.74898      9.72429        -0.008903      0.031721      0.012048
     -4.20708     -3.37228      7.79333        -0.005482      0.014327      0.022072
     -3.34201     -0.85742      7.87670        -0.006387      0.009653      0.005437
     -1.75330      0.13093      9.79169        -0.000049     -0.005360      0.000755
     -1.73843      1.35058      2.42474         0.008889      0.013067     -0.005849
     -1.72661      1.13241      7.35395        -0.010286      0.007269      0.005558
     -1.02565      1.88395      4.89541         0.047505     -0.031927      0.002611
     -0.80409      3.52098      6.96468        -0.017364      0.000175     -0.010866
     -0.74383     -1.34211      7.78018        -0.005579      0.000705     -0.004150
     -0.52464     -1.04365     11.89990         0.001509     -0.001799     -0.003726
     -4.36196      1.96998      9.66520        -0.026630     -0.059232      0.016767
      0.73623     -3.48993      7.67422         0.012493      0.004635     -0.007166
      0.84454      5.57113      6.66059        -0.005838      0.007881      0.011486
      0.77849      1.11454      3.02815         0.009951      0.014312     -0.052693
      0.87957     -1.86624      9.82754         0.004318      0.007376     -0.009950
      0.87848      1.44147      6.74015         0.002692      0.020365      0.067634
      1.46423     -4.92412      9.80103        -0.040112     -0.020294     -0.004631
      1.92259     -1.15795      7.50684        -0.005192     -0.002998     -0.021758
      1.96426     -0.39677      4.86680        -0.021737      0.040648      0.007452
     -2.08010      1.06626     12.21511         0.017495      0.007860     -0.005215
     -5.85218     -1.32346      7.24118        -0.000081      0.011719      0.000508
     -1.75798      5.93122      7.20708        -0.010811     -0.031416      0.039239
     -0.58777     -5.66065      8.20439        -0.004513      0.005288     -0.072540
      3.70188      0.90513      6.65693        -0.003124      0.012944      0.053697
      4.54957      3.39677      6.98996         0.012193      0.010469     -0.004929
     -4.60597     -1.83643      8.15450        -0.013641      0.025499      0.022469
     -1.87217     -0.24836      8.20069        -0.004796      0.002141     -0.000642
     -1.86704     -0.30627     11.36379         0.002844     -0.001097      0.003509
     -0.67149      5.03714      6.39679        -0.011658      0.010423      0.019787
     -0.60179      1.96112      6.47788         0.007652     -0.003701      0.022902
     -0.55602      1.96670      3.33800         0.024476      0.005776     -0.011098
      0.73270     -1.93136      8.21723        -0.002377      0.007596     -0.020176
      0.75914     -1.93941     11.43624         0.011467      0.014415     -0.016155
      0.87996     -4.99631      8.29487        -0.007318      0.000758     -0.032786
      2.09045      0.24969      3.41018        -0.009957      0.016735     -0.014567
      4.92881      1.87910      6.47077        -0.004906      0.007449      0.013811
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48527295 eV

  ML energy  without entropy=     -320.48527295  ML energy(sigma->0) =     -320.48527295

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.78330633 E(eV): -.32048527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      502  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69858   -12.30701   -14.25169     1.92712    -1.41493    -0.24679
  in kB     -27.27838   -24.50731   -28.37980     3.83753    -2.81760    -0.49144
  external pressure =      -26.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.72 kB
  Total+kin.   -27.278     -24.507     -28.380       3.837      -2.818      -0.491
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12754      0.24497      6.50035        -0.006007      0.038946      0.032396
      0.29743     -4.00547      4.79348        -0.003091     -0.055196     -0.011911
      1.05227     -2.82206      4.77898         0.035395     -0.079187     -0.027228
      0.36392     -2.00547      5.07063         0.015731     -0.008019     -0.023653
      1.45290     -2.63852      3.76266         0.023402     -0.030432     -0.003267
      1.84902     -2.87013      5.54119        -0.001577     -0.018482      0.004455
     -5.02771     -1.74881      9.72436        -0.008918      0.031682      0.011952
     -4.20711     -3.37220      7.79344        -0.005459      0.014291      0.022127
     -3.34204     -0.85737      7.87673        -0.006375      0.009633      0.005386
     -1.75330      0.13090      9.79170        -0.000145     -0.005299      0.000767
     -1.73839      1.35065      2.42470         0.008796      0.013095     -0.005818
     -1.72667      1.13245      7.35398        -0.010221      0.007207      0.005497
     -1.02540      1.88378      4.89542         0.047358     -0.031912      0.002616
     -0.80419      3.52098      6.96462        -0.017118      0.000159     -0.010933
     -0.74386     -1.34211      7.78016        -0.005539      0.000727     -0.004090
     -0.52463     -1.04366     11.89988         0.001479     -0.001804     -0.003743
     -4.36211      1.96966      9.66529        -0.026421     -0.058253      0.016551
      0.73630     -3.48990      7.67418         0.012272      0.004537     -0.007010
      0.84450      5.57118      6.66065        -0.005832      0.007872      0.011497
      0.77854      1.11461      3.02787         0.009891      0.014212     -0.052329
      0.87959     -1.86620      9.82749         0.004349      0.007410     -0.009884
      0.87850      1.44158      6.74051         0.002707      0.020174      0.067327
      1.46401     -4.92423      9.80101        -0.039926     -0.020294     -0.004573
      1.92256     -1.15797      7.50672        -0.005111     -0.002956     -0.021473
      1.96415     -0.39655      4.86684        -0.021816      0.040215      0.007381
     -2.08000      1.06631     12.21508         0.017337      0.007795     -0.005139
     -5.85218     -1.32340      7.24119        -0.000095      0.011745      0.000481
     -1.75803      5.93105      7.20729        -0.010820     -0.031172      0.038793
     -0.58780     -5.66062      8.20400        -0.004458      0.004913     -0.071721
      3.70187      0.90520      6.65722        -0.003243      0.012887      0.053282
      4.54963      3.39683      6.98994         0.012133      0.010435     -0.004958
     -4.60601     -1.83635      8.15457        -0.013647      0.025491      0.022335
     -1.87218     -0.24836      8.20069        -0.004813      0.002127     -0.000620
     -1.86703     -0.30628     11.36380         0.002789     -0.001071      0.003529
     -0.67153      5.03717      6.39686        -0.011558      0.010391      0.019538
     -0.60177      1.96111      6.47795         0.007727     -0.003808      0.022771
     -0.55595      1.96672      3.33797         0.024338      0.005749     -0.011015
      0.73270     -1.93134      8.21716        -0.002374      0.007513     -0.020000
      0.75917     -1.93937     11.43619         0.011429      0.014387     -0.016099
      0.87994     -4.99630      8.29477        -0.007445      0.000571     -0.032469
      2.09042      0.24974      3.41013        -0.010068      0.016344     -0.014464
      4.92880      1.87912      6.47081        -0.005053      0.007377      0.013716
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48565757 eV

  ML energy  without entropy=     -320.48565757  ML energy(sigma->0) =     -320.48565757

      MLFF:  cpu time      0.0101: real time      0.0184
     LOOP+:  cpu time      0.0101: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.78531050 E(eV): -.32048566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      503  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69651   -12.31001   -14.25495     1.92218    -1.41461    -0.24777
  in kB     -27.27425   -24.51327   -28.38629     3.82770    -2.81696    -0.49339
  external pressure =      -26.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.72 kB
  Total+kin.   -27.274     -24.513     -28.386       3.828      -2.817      -0.493
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12752      0.24510      6.50045        -0.006116      0.038494      0.032056
      0.29740     -4.00586      4.79340        -0.002534     -0.054791     -0.011930
      1.05252     -2.82263      4.77879         0.035602     -0.078591     -0.027207
      0.36437     -2.00570      5.06995         0.015638     -0.008028     -0.023572
      1.45358     -2.63940      3.76257         0.023316     -0.030225     -0.003293
      1.84897     -2.87067      5.54132        -0.001469     -0.018223      0.004391
     -5.02776     -1.74864      9.72442        -0.008932      0.031644      0.011855
     -4.20714     -3.37213      7.79356        -0.005435      0.014253      0.022178
     -3.34207     -0.85732      7.87676        -0.006362      0.009612      0.005334
     -1.75330      0.13087      9.79170        -0.000240     -0.005238      0.000779
     -1.73834      1.35072      2.42467         0.008702      0.013121     -0.005785
     -1.72672      1.13249      7.35401        -0.010155      0.007147      0.005437
     -1.02514      1.88361      4.89544         0.047208     -0.031896      0.002621
     -0.80428      3.52099      6.96456        -0.016875      0.000144     -0.011000
     -0.74389     -1.34210      7.78014        -0.005498      0.000750     -0.004030
     -0.52462     -1.04367     11.89986         0.001448     -0.001807     -0.003759
     -4.36225      1.96934      9.66538        -0.026207     -0.057287      0.016335
      0.73636     -3.48988      7.67415         0.012051      0.004439     -0.006856
      0.84447      5.57122      6.66071        -0.005826      0.007863      0.011507
      0.77859      1.11469      3.02758         0.009830      0.014112     -0.051969
      0.87962     -1.86617      9.82743         0.004380      0.007442     -0.009818
      0.87851      1.44169      6.74088         0.002720      0.019983      0.067020
      1.46380     -4.92434      9.80098        -0.039737     -0.020290     -0.004516
      1.92253     -1.15798      7.50660        -0.005032     -0.002917     -0.021194
      1.96403     -0.39633      4.86688        -0.021894      0.039790      0.007311
     -2.07991      1.06635     12.21505         0.017180      0.007731     -0.005064
     -5.85218     -1.32333      7.24119        -0.000109      0.011768      0.000455
     -1.75809      5.93089      7.20751        -0.010829     -0.030931      0.038353
     -0.58782     -5.66059      8.20361        -0.004401      0.004544     -0.070910
      3.70185      0.90527      6.65751        -0.003359      0.012830      0.052868
      4.54970      3.39688      6.98991         0.012071      0.010401     -0.004987
     -4.60605     -1.83627      8.15464        -0.013651      0.025481      0.022201
     -1.87220     -0.24835      8.20069        -0.004830      0.002114     -0.000598
     -1.86702     -0.30628     11.36381         0.002732     -0.001045      0.003548
     -0.67157      5.03720      6.39692        -0.011460      0.010359      0.019291
     -0.60174      1.96110      6.47802         0.007800     -0.003913      0.022639
     -0.55587      1.96674      3.33794         0.024199      0.005721     -0.010931
      0.73269     -1.93131      8.21710        -0.002371      0.007430     -0.019825
      0.75921     -1.93932     11.43614         0.011388      0.014358     -0.016041
      0.87992     -4.99630      8.29467        -0.007568      0.000388     -0.032153
      2.09039      0.24979      3.41009        -0.010177      0.015960     -0.014363
      4.92879      1.87914      6.47086        -0.005197      0.007305      0.013621
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48603876 eV

  ML energy  without entropy=     -320.48603876  ML energy(sigma->0) =     -320.48603876

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.78731137 E(eV): -.32048604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      504  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69442   -12.31297   -14.25817     1.91727    -1.41429    -0.24876
  in kB     -27.27010   -24.51918   -28.39269     3.81791    -2.81631    -0.49537
  external pressure =      -26.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.73 kB
  Total+kin.   -27.270     -24.519     -28.393       3.818      -2.816      -0.495
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12750      0.24523      6.50056        -0.006221      0.038047      0.031720
      0.29738     -4.00626      4.79331        -0.001990     -0.054383     -0.011946
      1.05278     -2.82320      4.77859         0.035806     -0.077998     -0.027185
      0.36483     -2.00593      5.06927         0.015549     -0.008033     -0.023490
      1.45425     -2.64028      3.76247         0.023231     -0.030022     -0.003318
      1.84892     -2.87121      5.54145        -0.001362     -0.017969      0.004327
     -5.02781     -1.74847      9.72449        -0.008945      0.031604      0.011759
     -4.20717     -3.37205      7.79368        -0.005412      0.014214      0.022227
     -3.34211     -0.85726      7.87679        -0.006348      0.009592      0.005281
     -1.75331      0.13084      9.79170        -0.000333     -0.005177      0.000790
     -1.73829      1.35079      2.42464         0.008607      0.013144     -0.005751
     -1.72678      1.13253      7.35404        -0.010089      0.007088      0.005379
     -1.02489      1.88343      4.89545         0.047054     -0.031879      0.002626
     -0.80437      3.52099      6.96451        -0.016633      0.000129     -0.011067
     -0.74392     -1.34210      7.78012        -0.005458      0.000772     -0.003970
     -0.52462     -1.04368     11.89984         0.001417     -0.001808     -0.003774
     -4.36239      1.96902      9.66547        -0.025989     -0.056335      0.016119
      0.73643     -3.48985      7.67411         0.011830      0.004341     -0.006703
      0.84444      5.57126      6.66077        -0.005821      0.007852      0.011514
      0.77865      1.11477      3.02730         0.009769      0.014014     -0.051613
      0.87964     -1.86613      9.82738         0.004409      0.007473     -0.009753
      0.87853      1.44180      6.74124         0.002733      0.019791      0.066714
      1.46358     -4.92445      9.80096        -0.039546     -0.020283     -0.004458
      1.92250     -1.15800      7.50648        -0.004953     -0.002883     -0.020921
      1.96391     -0.39611      4.86692        -0.021969      0.039371      0.007242
     -2.07981      1.06639     12.21502         0.017022      0.007668     -0.004990
     -5.85218     -1.32327      7.24119        -0.000123      0.011789      0.000429
     -1.75815      5.93072      7.20772        -0.010838     -0.030693      0.037920
     -0.58785     -5.66056      8.20322        -0.004345      0.004179     -0.070106
      3.70183      0.90534      6.65780        -0.003472      0.012772      0.052457
      4.54976      3.39694      6.98989         0.012008      0.010366     -0.005014
     -4.60610     -1.83619      8.15471        -0.013653      0.025468      0.022066
     -1.87221     -0.24834      8.20069        -0.004845      0.002103     -0.000577
     -1.86701     -0.30628     11.36382         0.002674     -0.001018      0.003566
     -0.67160      5.03723      6.39698        -0.011364      0.010329      0.019046
     -0.60172      1.96109      6.47809         0.007873     -0.004017      0.022507
     -0.55580      1.96675      3.33790         0.024058      0.005692     -0.010848
      0.73268     -1.93129      8.21704        -0.002369      0.007346     -0.019652
      0.75924     -1.93928     11.43609         0.011345      0.014329     -0.015983
      0.87989     -4.99630      8.29457        -0.007687      0.000209     -0.031836
      2.09036      0.24984      3.41004        -0.010284      0.015583     -0.014263
      4.92877      1.87916      6.47090        -0.005337      0.007235      0.013528
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48641658 eV

  ML energy  without entropy=     -320.48641658  ML energy(sigma->0) =     -320.48641658

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.78930899 E(eV): -.32048642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      505  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69230   -12.31591   -14.26124     1.91238    -1.41396    -0.24983
  in kB     -27.26586   -24.52502   -28.39881     3.80817    -2.81567    -0.49749
  external pressure =      -26.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.73 kB
  Total+kin.   -27.266     -24.525     -28.399       3.808      -2.816      -0.498
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12748      0.24535      6.50066        -0.006323      0.037603      0.031389
      0.29736     -4.00666      4.79322        -0.001460     -0.053973     -0.011960
      1.05303     -2.82377      4.77840         0.036007     -0.077410     -0.027161
      0.36528     -2.00616      5.06858         0.015465     -0.008034     -0.023409
      1.45493     -2.64116      3.76238         0.023148     -0.029822     -0.003342
      1.84888     -2.87174      5.54158        -0.001255     -0.017721      0.004264
     -5.02785     -1.74830      9.72455        -0.008956      0.031564      0.011663
     -4.20720     -3.37197      7.79380        -0.005390      0.014174      0.022272
     -3.34214     -0.85721      7.87682        -0.006334      0.009571      0.005228
     -1.75331      0.13081      9.79171        -0.000426     -0.005116      0.000801
     -1.73824      1.35086      2.42461         0.008512      0.013164     -0.005715
     -1.72683      1.13257      7.35407        -0.010036      0.007031      0.005345
     -1.02463      1.88326      4.89546         0.046898     -0.031861      0.002630
     -0.80447      3.52099      6.96445        -0.016393      0.000114     -0.011133
     -0.74395     -1.34209      7.78009        -0.005418      0.000795     -0.003910
     -0.52461     -1.04369     11.89982         0.001385     -0.001809     -0.003789
     -4.36254      1.96871      9.66556        -0.025766     -0.055396      0.015903
      0.73650     -3.48983      7.67407         0.011609      0.004244     -0.006552
      0.84441      5.57130      6.66083        -0.005815      0.007841      0.011520
      0.77870      1.11484      3.02702         0.009720      0.013916     -0.051283
      0.87966     -1.86609      9.82733         0.004438      0.007503     -0.009687
      0.87854      1.44191      6.74161         0.002744      0.019599      0.066408
      1.46336     -4.92456      9.80093        -0.039351     -0.020274     -0.004400
      1.92247     -1.15801      7.50637        -0.004876     -0.002853     -0.020655
      1.96379     -0.39590      4.86696        -0.022044      0.038960      0.007173
     -2.07972      1.06643     12.21500         0.016865      0.007607     -0.004918
     -5.85218     -1.32321      7.24119        -0.000137      0.011808      0.000404
     -1.75821      5.93055      7.20793        -0.010847     -0.030458      0.037493
     -0.58787     -5.66054      8.20283        -0.004288      0.003819     -0.069310
      3.70181      0.90541      6.65808        -0.003582      0.012714      0.052047
      4.54983      3.39700      6.98986         0.011944      0.010331     -0.005039
     -4.60614     -1.83611      8.15478        -0.013652      0.025454      0.021931
     -1.87223     -0.24834      8.20068        -0.004859      0.002092     -0.000556
     -1.86701     -0.30629     11.36383         0.002616     -0.000991      0.003583
     -0.67164      5.03727      6.39704        -0.011270      0.010299      0.018804
     -0.60170      1.96108      6.47816         0.007943     -0.004119      0.022375
     -0.55572      1.96677      3.33787         0.023916      0.005663     -0.010764
      0.73267     -1.93127      8.21698        -0.002367      0.007261     -0.019479
      0.75928     -1.93923     11.43604         0.011300      0.014299     -0.015923
      0.87987     -4.99630      8.29447        -0.007803      0.000032     -0.031520
      2.09032      0.24989      3.41000        -0.010390      0.015214     -0.014163
      4.92875      1.87919      6.47094        -0.005474      0.007165      0.013436
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48679108 eV

  ML energy  without entropy=     -320.48679108  ML energy(sigma->0) =     -320.48679108

      MLFF:  cpu time      0.0098: real time      0.0204
     LOOP+:  cpu time      0.0098: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.79130339 E(eV): -.32048679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      506  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69014   -12.31880   -14.26432     1.90754    -1.41367    -0.25090
  in kB     -27.26157   -24.53077   -28.40495     3.79854    -2.81508    -0.49963
  external pressure =      -26.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.73 kB
  Total+kin.   -27.261     -24.531     -28.405       3.798      -2.815      -0.500
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12746      0.24547      6.50076        -0.006421      0.037164      0.031062
      0.29734     -4.00706      4.79314        -0.000943     -0.053561     -0.011972
      1.05329     -2.82434      4.77820         0.036205     -0.076826     -0.027134
      0.36573     -2.00640      5.06790         0.015386     -0.008031     -0.023328
      1.45560     -2.64203      3.76228         0.023066     -0.029625     -0.003366
      1.84884     -2.87226      5.54171        -0.001150     -0.017478      0.004201
     -5.02790     -1.74812      9.72462        -0.008967      0.031523      0.011567
     -4.20723     -3.37189      7.79392        -0.005367      0.014133      0.022316
     -3.34218     -0.85716      7.87685        -0.006319      0.009549      0.005175
     -1.75331      0.13078      9.79171        -0.000517     -0.005055      0.000812
     -1.73820      1.35093      2.42458         0.008417      0.013183     -0.005678
     -1.72689      1.13261      7.35410        -0.009969      0.006976      0.005288
     -1.02438      1.88309      4.89548         0.046739     -0.031841      0.002635
     -0.80456      3.52099      6.96439        -0.016155      0.000099     -0.011200
     -0.74398     -1.34209      7.78007        -0.005378      0.000817     -0.003849
     -0.52460     -1.04370     11.89980         0.001353     -0.001809     -0.003802
     -4.36268      1.96840      9.66565        -0.025540     -0.054471      0.015687
      0.73656     -3.48980      7.67403         0.011387      0.004148     -0.006402
      0.84438      5.57135      6.66090        -0.005808      0.007829      0.011524
      0.77875      1.11492      3.02673         0.009666      0.013826     -0.050943
      0.87969     -1.86604      9.82727         0.004466      0.007531     -0.009622
      0.87856      1.44202      6.74197         0.002754      0.019407      0.066102
      1.46315     -4.92467      9.80091        -0.039154     -0.020263     -0.004341
      1.92245     -1.15803      7.50625        -0.004800     -0.002828     -0.020395
      1.96367     -0.39568      4.86700        -0.022116      0.038555      0.007106
     -2.07963      1.06647     12.21497         0.016707      0.007546     -0.004847
     -5.85218     -1.32314      7.24120        -0.000151      0.011825      0.000379
     -1.75827      5.93038      7.20813        -0.010856     -0.030227      0.037073
     -0.58789     -5.66051      8.20245        -0.004231      0.003464     -0.068521
      3.70180      0.90548      6.65837        -0.003689      0.012655      0.051640
      4.54990      3.39705      6.98983         0.011878      0.010295     -0.005064
     -4.60618     -1.83604      8.15485        -0.013659      0.025432      0.021805
     -1.87224     -0.24833      8.20068        -0.004872      0.002083     -0.000534
     -1.86700     -0.30629     11.36384         0.002556     -0.000962      0.003599
     -0.67167      5.03730      6.39710        -0.011178      0.010271      0.018563
     -0.60167      1.96106      6.47823         0.008012     -0.004220      0.022242
     -0.55565      1.96679      3.33783         0.023774      0.005633     -0.010680
      0.73267     -1.93125      8.21692        -0.002366      0.007176     -0.019308
      0.75931     -1.93919     11.43599         0.011253      0.014269     -0.015862
      0.87985     -4.99630      8.29437        -0.007915     -0.000141     -0.031205
      2.09029      0.24994      3.40996        -0.010495      0.014852     -0.014065
      4.92874      1.87921      6.47098        -0.005607      0.007097      0.013344
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48716230 eV

  ML energy  without entropy=     -320.48716230  ML energy(sigma->0) =     -320.48716230

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.79329465 E(eV): -.32048716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      507  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68803   -12.32167   -14.26741     1.90270    -1.41334    -0.25194
  in kB     -27.25736   -24.53650   -28.41110     3.78890    -2.81443    -0.50169
  external pressure =      -26.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.73 kB
  Total+kin.   -27.257     -24.536     -28.411       3.789      -2.814      -0.502
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12744      0.24560      6.50087        -0.006516      0.036728      0.030740
      0.29733     -4.00745      4.79305        -0.000438     -0.053148     -0.011982
      1.05356     -2.82490      4.77800         0.036399     -0.076246     -0.027106
      0.36619     -2.00663      5.06722         0.015311     -0.008025     -0.023247
      1.45628     -2.64291      3.76219         0.022986     -0.029431     -0.003389
      1.84880     -2.87278      5.54183        -0.001045     -0.017241      0.004139
     -5.02795     -1.74795      9.72468        -0.008977      0.031481      0.011471
     -4.20726     -3.37182      7.79405        -0.005345      0.014091      0.022356
     -3.34221     -0.85711      7.87688        -0.006303      0.009528      0.005121
     -1.75331      0.13076      9.79172        -0.000607     -0.004994      0.000822
     -1.73815      1.35100      2.42455         0.008321      0.013199     -0.005639
     -1.72694      1.13265      7.35413        -0.009901      0.006923      0.005232
     -1.02412      1.88291      4.89549         0.046577     -0.031821      0.002639
     -0.80465      3.52099      6.96433        -0.015919      0.000085     -0.011266
     -0.74401     -1.34209      7.78005        -0.005339      0.000838     -0.003788
     -0.52459     -1.04371     11.89978         0.001322     -0.001808     -0.003816
     -4.36282      1.96809      9.66574        -0.025310     -0.053558      0.015471
      0.73663     -3.48978      7.67400         0.011166      0.004053     -0.006254
      0.84435      5.57139      6.66096        -0.005802      0.007817      0.011526
      0.77881      1.11500      3.02645         0.009602      0.013732     -0.050598
      0.87971     -1.86600      9.82722         0.004494      0.007558     -0.009557
      0.87857      1.44212      6.74233         0.002763      0.019215      0.065797
      1.46293     -4.92478      9.80088        -0.038954     -0.020249     -0.004283
      1.92242     -1.15805      7.50614        -0.004726     -0.002806     -0.020141
      1.96355     -0.39547      4.86704        -0.022187      0.038157      0.007039
     -2.07953      1.06652     12.21494         0.016550      0.007487     -0.004778
     -5.85218     -1.32308      7.24120        -0.000164      0.011839      0.000354
     -1.75833      5.93021      7.20834        -0.010864     -0.029998      0.036659
     -0.58792     -5.66049      8.20207        -0.004174      0.003115     -0.067740
      3.70178      0.90555      6.65866        -0.003792      0.012595      0.051234
      4.54996      3.39711      6.98980         0.011811      0.010259     -0.005088
     -4.60622     -1.83596      8.15492        -0.013653      0.025414      0.021669
     -1.87226     -0.24832      8.20068        -0.004884      0.002074     -0.000513
     -1.86699     -0.30629     11.36385         0.002496     -0.000934      0.003614
     -0.67171      5.03733      6.39716        -0.011089      0.010243      0.018325
     -0.60165      1.96105      6.47830         0.008079     -0.004319      0.022110
     -0.55557      1.96681      3.33780         0.023631      0.005603     -0.010596
      0.73266     -1.93122      8.21686        -0.002365      0.007090     -0.019138
      0.75935     -1.93914     11.43594         0.011205      0.014239     -0.015800
      0.87982     -4.99630      8.29427        -0.008024     -0.000311     -0.030890
      2.09026      0.24999      3.40991        -0.010597      0.014497     -0.013967
      4.92872      1.87923      6.47102        -0.005737      0.007029      0.013254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48753027 eV

  ML energy  without entropy=     -320.48753027  ML energy(sigma->0) =     -320.48753027

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.79528280 E(eV): -.32048753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      508  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68591   -12.32452   -14.27046     1.89789    -1.41302    -0.25299
  in kB     -27.25314   -24.54217   -28.41717     3.77932    -2.81378    -0.50379
  external pressure =      -26.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.74 kB
  Total+kin.   -27.253     -24.542     -28.417       3.779      -2.814      -0.504
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12742      0.24572      6.50097        -0.006607      0.036296      0.030423
      0.29732     -4.00784      4.79296         0.000054     -0.052732     -0.011989
      1.05382     -2.82547      4.77780         0.036591     -0.075671     -0.027075
      0.36664     -2.00687      5.06653         0.015241     -0.008015     -0.023166
      1.45696     -2.64378      3.76209         0.022906     -0.029240     -0.003411
      1.84876     -2.87330      5.54196        -0.000941     -0.017009      0.004078
     -5.02800     -1.74778      9.72474        -0.008986      0.031439      0.011376
     -4.20729     -3.37174      7.79417        -0.005323      0.014047      0.022395
     -3.34225     -0.85705      7.87691        -0.006288      0.009505      0.005067
     -1.75331      0.13073      9.79172        -0.000697     -0.004934      0.000833
     -1.73810      1.35107      2.42452         0.008225      0.013213     -0.005599
     -1.72700      1.13269      7.35416        -0.009833      0.006872      0.005178
     -1.02386      1.88274      4.89551         0.046413     -0.031799      0.002642
     -0.80474      3.52099      6.96426        -0.015685      0.000071     -0.011333
     -0.74404     -1.34208      7.78003        -0.005299      0.000860     -0.003727
     -0.52459     -1.04372     11.89975         0.001289     -0.001806     -0.003828
     -4.36296      1.96779      9.66582        -0.025076     -0.052659      0.015256
      0.73669     -3.48976      7.67396         0.010945      0.003958     -0.006107
      0.84431      5.57143      6.66102        -0.005796      0.007804      0.011526
      0.77886      1.11507      3.02617         0.009536      0.013639     -0.050256
      0.87974     -1.86596      9.82717         0.004521      0.007583     -0.009491
      0.87859      1.44223      6.74270         0.002771      0.019022      0.065492
      1.46272     -4.92489      9.80086        -0.038752     -0.020232     -0.004225
      1.92239     -1.15806      7.50603        -0.004652     -0.002788     -0.019893
      1.96343     -0.39525      4.86708        -0.022256      0.037765      0.006973
     -2.07944      1.06656     12.21491         0.016393      0.007428     -0.004710
     -5.85218     -1.32301      7.24120        -0.000178      0.011852      0.000330
     -1.75839      5.93005      7.20854        -0.010872     -0.029773      0.036251
     -0.58794     -5.66047      8.20169        -0.004117      0.002770     -0.066966
      3.70176      0.90562      6.65894        -0.003894      0.012536      0.050831
      4.55003      3.39717      6.98978         0.011743      0.010223     -0.005111
     -4.60627     -1.83588      8.15498        -0.013646      0.025394      0.021532
     -1.87227     -0.24832      8.20068        -0.004895      0.002067     -0.000491
     -1.86698     -0.30630     11.36386         0.002435     -0.000904      0.003628
     -0.67174      5.03736      6.39721        -0.011001      0.010217      0.018089
     -0.60162      1.96104      6.47837         0.008144     -0.004416      0.021978
     -0.55550      1.96682      3.33777         0.023488      0.005571     -0.010512
      0.73265     -1.93120      8.21680        -0.002365      0.007004     -0.018969
      0.75938     -1.93910     11.43589         0.011154      0.014208     -0.015737
      0.87980     -4.99630      8.29418        -0.008130     -0.000477     -0.030575
      2.09023      0.25004      3.40987        -0.010698      0.014149     -0.013870
      4.92870      1.87925      6.47107        -0.005863      0.006963      0.013164
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48789503 eV

  ML energy  without entropy=     -320.48789503  ML energy(sigma->0) =     -320.48789503

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.79726788 E(eV): -.32048790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      509  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68378   -12.32734   -14.27347     1.89310    -1.41269    -0.25404
  in kB     -27.24891   -24.54778   -28.42317     3.76978    -2.81313    -0.50589
  external pressure =      -26.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.74 kB
  Total+kin.   -27.249     -24.548     -28.423       3.770      -2.813      -0.506
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12740      0.24584      6.50107        -0.006695      0.035868      0.030110
      0.29731     -4.00824      4.79287         0.000534     -0.052316     -0.011994
      1.05409     -2.82603      4.77760         0.036779     -0.075100     -0.027043
      0.36709     -2.00710      5.06584         0.015173     -0.008002     -0.023082
      1.45764     -2.64465      3.76199         0.022828     -0.029052     -0.003432
      1.84873     -2.87381      5.54208        -0.000838     -0.016782      0.004017
     -5.02805     -1.74760      9.72481        -0.008994      0.031396      0.011281
     -4.20732     -3.37166      7.79429        -0.005301      0.014003      0.022430
     -3.34228     -0.85700      7.87693        -0.006271      0.009483      0.005013
     -1.75332      0.13070      9.79173        -0.000785     -0.004873      0.000843
     -1.73806      1.35115      2.42449         0.008129      0.013224     -0.005557
     -1.72705      1.13273      7.35419        -0.009764      0.006822      0.005126
     -1.02360      1.88256      4.89552         0.046246     -0.031777      0.002646
     -0.80483      3.52099      6.96420        -0.015453      0.000058     -0.011399
     -0.74407     -1.34208      7.78001        -0.005260      0.000882     -0.003665
     -0.52458     -1.04373     11.89973         0.001257     -0.001803     -0.003840
     -4.36310      1.96749      9.66591        -0.024840     -0.051771      0.015040
      0.73675     -3.48973      7.67393         0.010724      0.003863     -0.005962
      0.84428      5.57148      6.66109        -0.005790      0.007790      0.011525
      0.77891      1.11515      3.02589         0.009471      0.013547     -0.049919
      0.87976     -1.86592      9.82711         0.004546      0.007608     -0.009426
      0.87860      1.44234      6.74306         0.002778      0.018829      0.065187
      1.46250     -4.92500      9.80083        -0.038548     -0.020212     -0.004166
      1.92237     -1.15808      7.50591        -0.004580     -0.002773     -0.019651
      1.96331     -0.39504      4.86712        -0.022324      0.037380      0.006907
     -2.07935      1.06660     12.21489         0.016237      0.007371     -0.004643
     -5.85218     -1.32295      7.24120        -0.000192      0.011862      0.000306
     -1.75845      5.92988      7.20875        -0.010880     -0.029551      0.035849
     -0.58796     -5.66045      8.20131        -0.004059      0.002430     -0.066199
      3.70174      0.90569      6.65923        -0.003992      0.012475      0.050429
      4.55009      3.39722      6.98975         0.011674      0.010186     -0.005133
     -4.60631     -1.83580      8.15505        -0.013636      0.025372      0.021394
     -1.87229     -0.24831      8.20068        -0.004906      0.002060     -0.000470
     -1.86697     -0.30630     11.36388         0.002373     -0.000874      0.003641
     -0.67178      5.03739      6.39727        -0.010913      0.010192      0.017853
     -0.60160      1.96102      6.47844         0.008208     -0.004512      0.021845
     -0.55542      1.96684      3.33773         0.023343      0.005539     -0.010428
      0.73264     -1.93118      8.21673        -0.002365      0.006917     -0.018801
      0.75942     -1.93906     11.43584         0.011102      0.014176     -0.015672
      0.87977     -4.99630      8.29408        -0.008233     -0.000641     -0.030262
      2.09019      0.25008      3.40982        -0.010798      0.013808     -0.013775
      4.92869      1.87928      6.47111        -0.005987      0.006898      0.013076
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48825662 eV

  ML energy  without entropy=     -320.48825662  ML energy(sigma->0) =     -320.48825662

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.79924994 E(eV): -.32048826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      510  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68164   -12.33013   -14.27643     1.88834    -1.41237    -0.25512
  in kB     -27.24465   -24.55333   -28.42907     3.76030    -2.81248    -0.50803
  external pressure =      -26.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.74 kB
  Total+kin.   -27.245     -24.553     -28.429       3.760      -2.812      -0.508
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12738      0.24596      6.50117        -0.006780      0.035443      0.029801
      0.29731     -4.00863      4.79279         0.001003     -0.051898     -0.011997
      1.05436     -2.82659      4.77740         0.036964     -0.074533     -0.027008
      0.36755     -2.00734      5.06516         0.015111     -0.007986     -0.023002
      1.45832     -2.64552      3.76189         0.022752     -0.028866     -0.003453
      1.84870     -2.87432      5.54220        -0.000736     -0.016561      0.003957
     -5.02810     -1.74743      9.72487        -0.009000      0.031352      0.011186
     -4.20735     -3.37158      7.79442        -0.005280      0.013959      0.022464
     -3.34232     -0.85695      7.87696        -0.006254      0.009461      0.004958
     -1.75332      0.13067      9.79173        -0.000872     -0.004812      0.000853
     -1.73801      1.35122      2.42445         0.008032      0.013234     -0.005514
     -1.72711      1.13276      7.35422        -0.009696      0.006773      0.005076
     -1.02335      1.88239      4.89554         0.046077     -0.031753      0.002649
     -0.80491      3.52099      6.96414        -0.015224      0.000044     -0.011464
     -0.74410     -1.34207      7.77999        -0.005221      0.000903     -0.003604
     -0.52457     -1.04374     11.89971         0.001225     -0.001799     -0.003851
     -4.36324      1.96720      9.66600        -0.024600     -0.050896      0.014825
      0.73681     -3.48971      7.67389         0.010503      0.003769     -0.005818
      0.84425      5.57152      6.66115        -0.005784      0.007776      0.011522
      0.77897      1.11523      3.02561         0.009406      0.013456     -0.049585
      0.87979     -1.86588      9.82706         0.004572      0.007631     -0.009361
      0.87862      1.44244      6.74343         0.002784      0.018637      0.064883
      1.46228     -4.92511      9.80081        -0.038341     -0.020191     -0.004108
      1.92234     -1.15809      7.50580        -0.004509     -0.002763     -0.019414
      1.96319     -0.39483      4.86716        -0.022390      0.037000      0.006843
     -2.07926      1.06664     12.21486         0.016080      0.007314     -0.004577
     -5.85218     -1.32288      7.24120        -0.000205      0.011869      0.000282
     -1.75851      5.92971      7.20895        -0.010887     -0.029331      0.035453
     -0.58799     -5.66044      8.20094        -0.004001      0.002096     -0.065440
      3.70171      0.90576      6.65951        -0.004087      0.012414      0.050030
      4.55016      3.39728      6.98972         0.011603      0.010149     -0.005154
     -4.60635     -1.83572      8.15512        -0.013624      0.025348      0.021257
     -1.87230     -0.24830      8.20068        -0.004915      0.002055     -0.000450
     -1.86696     -0.30630     11.36389         0.002310     -0.000844      0.003653
     -0.67181      5.03743      6.39733        -0.010830      0.010167      0.017621
     -0.60157      1.96101      6.47851         0.008270     -0.004606      0.021712
     -0.55535      1.96686      3.33770         0.023197      0.005507     -0.010344
      0.73264     -1.93116      8.21667        -0.002365      0.006830     -0.018634
      0.75945     -1.93901     11.43579         0.011048      0.014145     -0.015607
      0.87975     -4.99630      8.29398        -0.008332     -0.000801     -0.029948
      2.09016      0.25013      3.40978        -0.010896      0.013474     -0.013680
      4.92867      1.87930      6.47115        -0.006107      0.006833      0.012988
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48861509 eV

  ML energy  without entropy=     -320.48861509  ML energy(sigma->0) =     -320.48861509

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.80122902 E(eV): -.32048862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      511  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67949   -12.33289   -14.27935     1.88360    -1.41204    -0.25622
  in kB     -27.24037   -24.55883   -28.43488     3.75087    -2.81183    -0.51021
  external pressure =      -26.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.74 kB
  Total+kin.   -27.240     -24.559     -28.435       3.751      -2.812      -0.510
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12735      0.24608      6.50127        -0.006861      0.035023      0.029497
      0.29731     -4.00902      4.79270         0.001460     -0.051479     -0.011999
      1.05463     -2.82715      4.77720         0.037146     -0.073970     -0.026972
      0.36800     -2.00758      5.06447         0.015054     -0.007967     -0.022921
      1.45900     -2.64638      3.76179         0.022676     -0.028684     -0.003473
      1.84868     -2.87482      5.54232        -0.000634     -0.016344      0.003897
     -5.02815     -1.74725      9.72493        -0.009006      0.031308      0.011092
     -4.20738     -3.37150      7.79454        -0.005259      0.013913      0.022494
     -3.34235     -0.85690      7.87699        -0.006236      0.009438      0.004903
     -1.75332      0.13065      9.79173        -0.000958     -0.004752      0.000862
     -1.73797      1.35129      2.42442         0.007935      0.013241     -0.005469
     -1.72716      1.13280      7.35424        -0.009629      0.006724      0.005028
     -1.02309      1.88221      4.89555         0.045906     -0.031728      0.002652
     -0.80500      3.52099      6.96408        -0.014996      0.000031     -0.011530
     -0.74413     -1.34207      7.77997        -0.005183      0.000925     -0.003542
     -0.52456     -1.04375     11.89969         0.001192     -0.001794     -0.003861
     -4.36338      1.96691      9.66608        -0.024357     -0.050033      0.014611
      0.73687     -3.48969      7.67386         0.010282      0.003676     -0.005675
      0.84422      5.57156      6.66122        -0.005778      0.007761      0.011518
      0.77902      1.11530      3.02533         0.009341      0.013366     -0.049255
      0.87981     -1.86584      9.82701         0.004596      0.007653     -0.009297
      0.87863      1.44255      6.74379         0.002789      0.018444      0.064579
      1.46207     -4.92523      9.80079        -0.038133     -0.020167     -0.004050
      1.92232     -1.15811      7.50569        -0.004439     -0.002756     -0.019184
      1.96306     -0.39462      4.86720        -0.022455      0.036627      0.006779
     -2.07917      1.06668     12.21484         0.015924      0.007259     -0.004513
     -5.85219     -1.32282      7.24121        -0.000219      0.011875      0.000259
     -1.75857      5.92955      7.20915        -0.010895     -0.029114      0.035064
     -0.58801     -5.66042      8.20056        -0.003944      0.001766     -0.064688
      3.70169      0.90583      6.65979        -0.004180      0.012353      0.049633
      4.55022      3.39734      6.98969         0.011531      0.010112     -0.005174
     -4.60640     -1.83564      8.15519        -0.013611      0.025322      0.021119
     -1.87232     -0.24830      8.20067        -0.004924      0.002051     -0.000430
     -1.86696     -0.30631     11.36390         0.002247     -0.000813      0.003664
     -0.67185      5.03746      6.39739        -0.010748      0.010143      0.017391
     -0.60154      1.96100      6.47858         0.008331     -0.004698      0.021578
     -0.55527      1.96688      3.33767         0.023050      0.005475     -0.010259
      0.73263     -1.93113      8.21661        -0.002366      0.006742     -0.018469
      0.75949     -1.93897     11.43574         0.010993      0.014112     -0.015540
      0.87972     -4.99630      8.29388        -0.008428     -0.000958     -0.029636
      2.09013      0.25017      3.40974        -0.010993      0.013147     -0.013585
      4.92865      1.87932      6.47119        -0.006223      0.006770      0.012901
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48897046 eV

  ML energy  without entropy=     -320.48897046  ML energy(sigma->0) =     -320.48897046

      MLFF:  cpu time      0.0097: real time      0.0181
     LOOP+:  cpu time      0.0097: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.80320517 E(eV): -.32048897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      512  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67733   -12.33562   -14.28223     1.87889    -1.41171    -0.25732
  in kB     -27.23607   -24.56428   -28.44062     3.74149    -2.81118    -0.51241
  external pressure =      -26.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.75 kB
  Total+kin.   -27.236     -24.564     -28.440       3.741      -2.811      -0.512
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12733      0.24620      6.50137        -0.006940      0.034606      0.029198
      0.29732     -4.00941      4.79261         0.001906     -0.051059     -0.011998
      1.05490     -2.82771      4.77700         0.037325     -0.073412     -0.026934
      0.36845     -2.00782      5.06378         0.014999     -0.007945     -0.022840
      1.45968     -2.64725      3.76168         0.022601     -0.028504     -0.003492
      1.84865     -2.87532      5.54244        -0.000534     -0.016133      0.003838
     -5.02820     -1.74708      9.72500        -0.009011      0.031264      0.010997
     -4.20741     -3.37143      7.79467        -0.005238      0.013867      0.022523
     -3.34239     -0.85684      7.87702        -0.006218      0.009415      0.004848
     -1.75333      0.13062      9.79174        -0.001043     -0.004691      0.000872
     -1.73792      1.35137      2.42439         0.007837      0.013246     -0.005424
     -1.72722      1.13284      7.35427        -0.009561      0.006677      0.004981
     -1.02283      1.88203      4.89557         0.045733     -0.031702      0.002655
     -0.80509      3.52099      6.96401        -0.014770      0.000019     -0.011595
     -0.74416     -1.34206      7.77995        -0.005144      0.000946     -0.003480
     -0.52456     -1.04376     11.89967         0.001159     -0.001788     -0.003871
     -4.36352      1.96662      9.66616        -0.024112     -0.049182      0.014397
      0.73693     -3.48967      7.67382         0.010062      0.003583     -0.005534
      0.84418      5.57161      6.66128        -0.005772      0.007746      0.011512
      0.77907      1.11538      3.02505         0.009277      0.013276     -0.048930
      0.87984     -1.86579      9.82696         0.004620      0.007673     -0.009232
      0.87865      1.44265      6.74416         0.002792      0.018251      0.064276
      1.46185     -4.92534      9.80076        -0.037922     -0.020140     -0.003991
      1.92229     -1.15812      7.50558        -0.004370     -0.002753     -0.018959
      1.96294     -0.39441      4.86724        -0.022518      0.036260      0.006716
     -2.07908      1.06672     12.21481         0.015768      0.007204     -0.004449
     -5.85219     -1.32275      7.24121        -0.000233      0.011879      0.000236
     -1.75863      5.92938      7.20935        -0.010902     -0.028900      0.034680
     -0.58803     -5.66041      8.20019        -0.003886      0.001441     -0.063943
      3.70167      0.90590      6.66007        -0.004270      0.012292      0.049238
      4.55029      3.39739      6.98966         0.011458      0.010075     -0.005193
     -4.60644     -1.83555      8.15526        -0.013596      0.025294      0.020982
     -1.87233     -0.24829      8.20067        -0.004932      0.002049     -0.000410
     -1.86695     -0.30631     11.36391         0.002183     -0.000782      0.003674
     -0.67188      5.03749      6.39744        -0.010667      0.010120      0.017163
     -0.60152      1.96098      6.47864         0.008391     -0.004789      0.021444
     -0.55520      1.96689      3.33763         0.022902      0.005442     -0.010175
      0.73262     -1.93111      8.21655        -0.002367      0.006654     -0.018304
      0.75952     -1.93892     11.43569         0.010936      0.014080     -0.015473
      0.87969     -4.99630      8.29379        -0.008520     -0.001112     -0.029324
      2.09009      0.25022      3.40969        -0.011088      0.012826     -0.013492
      4.92863      1.87934      6.47123        -0.006337      0.006708      0.012816
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48932278 eV

  ML energy  without entropy=     -320.48932278  ML energy(sigma->0) =     -320.48932278

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.80517843 E(eV): -.32048932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      513  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67517   -12.33833   -14.28507     1.87420    -1.41138    -0.25844
  in kB     -27.23175   -24.56967   -28.44627     3.73216    -2.81053    -0.51464
  external pressure =      -26.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.75 kB
  Total+kin.   -27.232     -24.569     -28.446       3.732      -2.810      -0.515
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12731      0.24632      6.50147        -0.007015      0.034193      0.028902
      0.29733     -4.00980      4.79252         0.002341     -0.050638     -0.011996
      1.05518     -2.82827      4.77680         0.037502     -0.072858     -0.026894
      0.36890     -2.00806      5.06309         0.014949     -0.007920     -0.022759
      1.46036     -2.64811      3.76158         0.022528     -0.028326     -0.003511
      1.84863     -2.87582      5.54256        -0.000434     -0.015926      0.003780
     -5.02825     -1.74690      9.72506        -0.009015      0.031218      0.010903
     -4.20744     -3.37135      7.79479        -0.005218      0.013819      0.022549
     -3.34242     -0.85679      7.87705        -0.006198      0.009392      0.004792
     -1.75333      0.13059      9.79174        -0.001127     -0.004631      0.000881
     -1.73788      1.35144      2.42436         0.007739      0.013250     -0.005376
     -1.72727      1.13288      7.35430        -0.009494      0.006630      0.004937
     -1.02257      1.88185      4.89558         0.045557     -0.031675      0.002657
     -0.80517      3.52099      6.96395        -0.014547      0.000006     -0.011660
     -0.74419     -1.34206      7.77993        -0.005106      0.000968     -0.003418
     -0.52455     -1.04377     11.89965         0.001127     -0.001781     -0.003880
     -4.36366      1.96633      9.66625        -0.023864     -0.048343      0.014183
      0.73699     -3.48965      7.67379         0.009842      0.003491     -0.005395
      0.84415      5.57165      6.66134        -0.005765      0.007730      0.011505
      0.77913      1.11545      3.02478         0.009213      0.013187     -0.048608
      0.87986     -1.86575      9.82690         0.004643      0.007693     -0.009167
      0.87866      1.44276      6.74452         0.002795      0.018059      0.063973
      1.46164     -4.92545      9.80074        -0.037709     -0.020111     -0.003933
      1.92226     -1.15814      7.50547        -0.004303     -0.002753     -0.018739
      1.96281     -0.39420      4.86728        -0.022580      0.035898      0.006653
     -2.07899      1.06676     12.21478         0.015613      0.007151     -0.004387
     -5.85219     -1.32268      7.24121        -0.000246      0.011880      0.000213
     -1.75869      5.92922      7.20955        -0.010908     -0.028689      0.034302
     -0.58806     -5.66040      8.19983        -0.003829      0.001121     -0.063206
      3.70165      0.90597      6.66035        -0.004357      0.012229      0.048845
      4.55035      3.39745      6.98963         0.011384      0.010037     -0.005211
     -4.60648     -1.83547      8.15533        -0.013579      0.025264      0.020844
     -1.87235     -0.24828      8.20067        -0.004939      0.002047     -0.000390
     -1.86694     -0.30631     11.36392         0.002119     -0.000750      0.003684
     -0.67192      5.03752      6.39750        -0.010589      0.010097      0.016937
     -0.60149      1.96097      6.47871         0.008449     -0.004878      0.021310
     -0.55512      1.96691      3.33760         0.022752      0.005409     -0.010090
      0.73261     -1.93109      8.21650        -0.002369      0.006566     -0.018141
      0.75956     -1.93887     11.43564         0.010877      0.014047     -0.015405
      0.87967     -4.99630      8.29369        -0.008610     -0.001264     -0.029014
      2.09006      0.25026      3.40965        -0.011182      0.012512     -0.013399
      4.92861      1.87936      6.47128        -0.006447      0.006647      0.012731
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.48967208 eV

  ML energy  without entropy=     -320.48967208  ML energy(sigma->0) =     -320.48967208

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.80714885 E(eV): -.32048967E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      514  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67299   -12.34101   -14.28787     1.86955    -1.41106    -0.25957
  in kB     -27.22742   -24.57500   -28.45184     3.72288    -2.80988    -0.51690
  external pressure =      -26.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.75 kB
  Total+kin.   -27.227     -24.575     -28.452       3.723      -2.810      -0.517
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12729      0.24643      6.50157        -0.007088      0.033783      0.028611
      0.29734     -4.01018      4.79243         0.002766     -0.050217     -0.011992
      1.05546     -2.82883      4.77660         0.037676     -0.072309     -0.026852
      0.36936     -2.00830      5.06240         0.014901     -0.007892     -0.022678
      1.46104     -2.64898      3.76148         0.022456     -0.028152     -0.003529
      1.84861     -2.87631      5.54267        -0.000336     -0.015723      0.003723
     -5.02830     -1.74672      9.72512        -0.009018      0.031173      0.010808
     -4.20747     -3.37127      7.79492        -0.005198      0.013771      0.022572
     -3.34246     -0.85674      7.87707        -0.006179      0.009368      0.004736
     -1.75334      0.13056      9.79175        -0.001211     -0.004571      0.000889
     -1.73783      1.35152      2.42433         0.007641      0.013251     -0.005328
     -1.72733      1.13292      7.35433        -0.009427      0.006585      0.004894
     -1.02231      1.88167      4.89560         0.045380     -0.031647      0.002659
     -0.80526      3.52099      6.96388        -0.014325     -0.000006     -0.011725
     -0.74422     -1.34205      7.77991        -0.005068      0.000989     -0.003356
     -0.52454     -1.04378     11.89963         0.001094     -0.001774     -0.003888
     -4.36379      1.96605      9.66633        -0.023614     -0.047514      0.013970
      0.73705     -3.48963      7.67376         0.009622      0.003400     -0.005257
      0.84412      5.57169      6.66141        -0.005759      0.007714      0.011496
      0.77918      1.11553      3.02450         0.009149      0.013099     -0.048290
      0.87989     -1.86571      9.82685         0.004665      0.007711     -0.009103
      0.87868      1.44286      6.74489         0.002797      0.017866      0.063671
      1.46142     -4.92557      9.80072        -0.037495     -0.020080     -0.003875
      1.92224     -1.15815      7.50537        -0.004236     -0.002756     -0.018525
      1.96268     -0.39400      4.86731        -0.022640      0.035543      0.006591
     -2.07890      1.06681     12.21476         0.015459      0.007098     -0.004326
     -5.85219     -1.32262      7.24121        -0.000259      0.011880      0.000191
     -1.75875      5.92905      7.20975        -0.010915     -0.028480      0.033930
     -0.58808     -5.66039      8.19946        -0.003771      0.000807     -0.062475
      3.70162      0.90604      6.66063        -0.004442      0.012167      0.048453
      4.55042      3.39751      6.98960         0.011309      0.009999     -0.005229
     -4.60653     -1.83539      8.15539        -0.013561      0.025232      0.020706
     -1.87236     -0.24828      8.20067        -0.004945      0.002047     -0.000370
     -1.86694     -0.30631     11.36393         0.002054     -0.000718      0.003693
     -0.67195      5.03756      6.39755        -0.010512      0.010076      0.016713
     -0.60146      1.96095      6.47878         0.008506     -0.004966      0.021176
     -0.55505      1.96693      3.33757         0.022602      0.005376     -0.010005
      0.73261     -1.93107      8.21644        -0.002371      0.006478     -0.017979
      0.75959     -1.93883     11.43559         0.010817      0.014013     -0.015336
      0.87964     -4.99631      8.29360        -0.008697     -0.001412     -0.028704
      2.09002      0.25030      3.40960        -0.011275      0.012204     -0.013306
      4.92859      1.87939      6.47132        -0.006555      0.006586      0.012647
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49001841 eV

  ML energy  without entropy=     -320.49001841  ML energy(sigma->0) =     -320.49001841

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.80911645 E(eV): -.32049002E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      515  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67081   -12.34366   -14.29063     1.86491    -1.41073    -0.26072
  in kB     -27.22307   -24.58028   -28.45734     3.71366    -2.80923    -0.51917
  external pressure =      -26.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.75 kB
  Total+kin.   -27.223     -24.580     -28.457       3.714      -2.809      -0.519
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12726      0.24655      6.50166        -0.007158      0.033378      0.028323
      0.29736     -4.01057      4.79234         0.003181     -0.049795     -0.011987
      1.05575     -2.82938      4.77639         0.037847     -0.071763     -0.026809
      0.36981     -2.00854      5.06171         0.014858     -0.007861     -0.022596
      1.46173     -2.64984      3.76137         0.022385     -0.027980     -0.003546
      1.84860     -2.87679      5.54279        -0.000238     -0.015526      0.003666
     -5.02835     -1.74655      9.72518        -0.009020      0.031126      0.010714
     -4.20750     -3.37119      7.79505        -0.005178      0.013723      0.022594
     -3.34249     -0.85668      7.87710        -0.006158      0.009345      0.004680
     -1.75334      0.13054      9.79175        -0.001293     -0.004510      0.000898
     -1.73779      1.35159      2.42430         0.007543      0.013250     -0.005279
     -1.72738      1.13295      7.35436        -0.009360      0.006541      0.004852
     -1.02205      1.88149      4.89561         0.045201     -0.031618      0.002662
     -0.80534      3.52099      6.96382        -0.014106     -0.000017     -0.011789
     -0.74425     -1.34205      7.77989        -0.005030      0.001010     -0.003294
     -0.52454     -1.04379     11.89960         0.001061     -0.001765     -0.003896
     -4.36393      1.96577      9.66641        -0.023362     -0.046697      0.013757
      0.73711     -3.48961      7.67373         0.009403      0.003309     -0.005120
      0.84409      5.57174      6.66147        -0.005753      0.007698      0.011485
      0.77923      1.11560      3.02422         0.009086      0.013012     -0.047976
      0.87992     -1.86566      9.82680         0.004687      0.007728     -0.009039
      0.87869      1.44297      6.74525         0.002799      0.017674      0.063369
      1.46121     -4.92568      9.80070        -0.037278     -0.020047     -0.003817
      1.92221     -1.15817      7.50526        -0.004171     -0.002763     -0.018316
      1.96256     -0.39379      4.86735        -0.022699      0.035193      0.006531
     -2.07881      1.06685     12.21473         0.015304      0.007046     -0.004266
     -5.85219     -1.32255      7.24121        -0.000273      0.011878      0.000170
     -1.75881      5.92889      7.20994        -0.010921     -0.028274      0.033564
     -0.58810     -5.66038      8.19910        -0.003714      0.000497     -0.061752
      3.70160      0.90611      6.66091        -0.004524      0.012104      0.048064
      4.55048      3.39757      6.98957         0.011232      0.009961     -0.005245
     -4.60657     -1.83531      8.15546        -0.013541      0.025199      0.020569
     -1.87238     -0.24827      8.20067        -0.004950      0.002047     -0.000351
     -1.86693     -0.30632     11.36395         0.001989     -0.000685      0.003700
     -0.67199      5.03759      6.39761        -0.010436      0.010055      0.016490
     -0.60144      1.96094      6.47885         0.008561     -0.005051      0.021041
     -0.55498      1.96695      3.33754         0.022452      0.005342     -0.009920
      0.73260     -1.93105      8.21638        -0.002373      0.006389     -0.017818
      0.75963     -1.93878     11.43554         0.010755      0.013979     -0.015267
      0.87961     -4.99631      8.29350        -0.008780     -0.001557     -0.028395
      2.08999      0.25034      3.40956        -0.011366      0.011902     -0.013215
      4.92857      1.87941      6.47136        -0.006659      0.006527      0.012564
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49036179 eV

  ML energy  without entropy=     -320.49036179  ML energy(sigma->0) =     -320.49036179

      MLFF:  cpu time      0.0099: real time      0.0159
     LOOP+:  cpu time      0.0099: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.81108130 E(eV): -.32049036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      516  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66862   -12.34628   -14.29335     1.86031    -1.41040    -0.26187
  in kB     -27.21871   -24.58549   -28.46275     3.70448    -2.80858    -0.52147
  external pressure =      -26.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.76 kB
  Total+kin.   -27.219     -24.585     -28.463       3.704      -2.809      -0.522
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12724      0.24666      6.50176        -0.007224      0.032976      0.028040
      0.29737     -4.01095      4.79224         0.003585     -0.049373     -0.011980
      1.05603     -2.82993      4.77619         0.038016     -0.071223     -0.026764
      0.37027     -2.00878      5.06102         0.014817     -0.007828     -0.022515
      1.46241     -2.65070      3.76126         0.022316     -0.027811     -0.003562
      1.84859     -2.87728      5.54290        -0.000141     -0.015332      0.003610
     -5.02841     -1.74637      9.72525        -0.009022      0.031079      0.010621
     -4.20753     -3.37111      7.79518        -0.005159      0.013673      0.022613
     -3.34253     -0.85663      7.87713        -0.006138      0.009320      0.004623
     -1.75335      0.13051      9.79176        -0.001374     -0.004450      0.000906
     -1.73774      1.35167      2.42427         0.007444      0.013247     -0.005228
     -1.72743      1.13299      7.35439        -0.009294      0.006498      0.004812
     -1.02179      1.88131      4.89563         0.045020     -0.031588      0.002664
     -0.80542      3.52099      6.96375        -0.013889     -0.000029     -0.011853
     -0.74428     -1.34204      7.77987        -0.004993      0.001032     -0.003232
     -0.52453     -1.04380     11.89958         0.001028     -0.001756     -0.003904
     -4.36407      1.96550      9.66649        -0.023108     -0.045891      0.013545
      0.73716     -3.48959      7.67370         0.009184      0.003219     -0.004984
      0.84405      5.57178      6.66154        -0.005747      0.007681      0.011473
      0.77928      1.11568      3.02394         0.009022      0.012926     -0.047665
      0.87994     -1.86562      9.82675         0.004708      0.007744     -0.008975
      0.87871      1.44307      6.74561         0.002799      0.017482      0.063068
      1.46099     -4.92580      9.80067        -0.037060     -0.020012     -0.003759
      1.92219     -1.15819      7.50515        -0.004107     -0.002773     -0.018113
      1.96243     -0.39359      4.86739        -0.022757      0.034848      0.006470
     -2.07872      1.06689     12.21471         0.015151      0.006995     -0.004208
     -5.85219     -1.32248      7.24121        -0.000286      0.011873      0.000148
     -1.75888      5.92873      7.21014        -0.010926     -0.028070      0.033203
     -0.58812     -5.66038      8.19874        -0.003657      0.000192     -0.061036
      3.70157      0.90618      6.66119        -0.004603      0.012040      0.047677
      4.55055      3.39762      6.98954         0.011155      0.009922     -0.005261
     -4.60662     -1.83523      8.15553        -0.013519      0.025165      0.020431
     -1.87240     -0.24826      8.20067        -0.004955      0.002048     -0.000332
     -1.86692     -0.30632     11.36396         0.001923     -0.000652      0.003707
     -0.67202      5.03762      6.39767        -0.010363      0.010035      0.016270
     -0.60141      1.96092      6.47892         0.008615     -0.005136      0.020907
     -0.55490      1.96696      3.33750         0.022300      0.005308     -0.009835
      0.73259     -1.93102      8.21632        -0.002376      0.006300     -0.017659
      0.75966     -1.93874     11.43549         0.010692      0.013945     -0.015196
      0.87958     -4.99632      8.29341        -0.008861     -0.001699     -0.028087
      2.08995      0.25038      3.40952        -0.011455      0.011606     -0.013124
      4.92855      1.87943      6.47140        -0.006761      0.006469      0.012482
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49070227 eV

  ML energy  without entropy=     -320.49070227  ML energy(sigma->0) =     -320.49070227

      MLFF:  cpu time      0.0114: real time      0.0120
     LOOP+:  cpu time      0.0114: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.81304342 E(eV): -.32049070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      517  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66642   -12.34887   -14.29603     1.85573    -1.41008    -0.26304
  in kB     -27.21433   -24.59065   -28.46809     3.69536    -2.80793    -0.52379
  external pressure =      -26.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.76 kB
  Total+kin.   -27.214     -24.590     -28.468       3.695      -2.808      -0.524
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12721      0.24678      6.50186        -0.007288      0.032577      0.027761
      0.29740     -4.01133      4.79215         0.003980     -0.048951     -0.011971
      1.05632     -2.83048      4.77598         0.038181     -0.070686     -0.026717
      0.37072     -2.00902      5.06033         0.014780     -0.007793     -0.022434
      1.46310     -2.65156      3.76115         0.022247     -0.027644     -0.003578
      1.84858     -2.87775      5.54302        -0.000045     -0.015143      0.003554
     -5.02846     -1.74619      9.72531        -0.009022      0.031032      0.010527
     -4.20756     -3.37103      7.79531        -0.005140      0.013623      0.022631
     -3.34256     -0.85658      7.87716        -0.006116      0.009296      0.004565
     -1.75336      0.13049      9.79176        -0.001454     -0.004391      0.000914
     -1.73770      1.35174      2.42424         0.007346      0.013243     -0.005176
     -1.72749      1.13303      7.35441        -0.009227      0.006457      0.004774
     -1.02153      1.88113      4.89564         0.044837     -0.031557      0.002665
     -0.80550      3.52099      6.96368        -0.013674     -0.000040     -0.011917
     -0.74431     -1.34204      7.77985        -0.004955      0.001053     -0.003170
     -0.52452     -1.04381     11.89956         0.000995     -0.001746     -0.003910
     -4.36420      1.96523      9.66657        -0.022853     -0.045096      0.013334
      0.73722     -3.48957      7.67367         0.008965      0.003130     -0.004850
      0.84402      5.57183      6.66161        -0.005740      0.007664      0.011460
      0.77934      1.11575      3.02367         0.008958      0.012841     -0.047359
      0.87997     -1.86558      9.82670         0.004729      0.007759     -0.008911
      0.87873      1.44317      6.74598         0.002798      0.017290      0.062767
      1.46078     -4.92591      9.80065        -0.036841     -0.019974     -0.003700
      1.92217     -1.15820      7.50505        -0.004043     -0.002786     -0.017914
      1.96230     -0.39339      4.86743        -0.022813      0.034509      0.006411
     -2.07863      1.06693     12.21468         0.014998      0.006945     -0.004150
     -5.85219     -1.32241      7.24121        -0.000300      0.011867      0.000127
     -1.75894      5.92856      7.21033        -0.010931     -0.027869      0.032848
     -0.58814     -5.66037      8.19839        -0.003600     -0.000109     -0.060326
      3.70155      0.90625      6.66147        -0.004680      0.011977      0.047293
      4.55061      3.39768      6.98951         0.011076      0.009883     -0.005275
     -4.60666     -1.83515      8.15560        -0.013497      0.025129      0.020293
     -1.87241     -0.24826      8.20067        -0.004959      0.002050     -0.000313
     -1.86691     -0.30632     11.36397         0.001857     -0.000619      0.003713
     -0.67206      5.03766      6.39772        -0.010290      0.010016      0.016051
     -0.60138      1.96090      6.47899         0.008667     -0.005219      0.020773
     -0.55483      1.96698      3.33747         0.022148      0.005273     -0.009751
      0.73258     -1.93100      8.21626        -0.002380      0.006211     -0.017500
      0.75970     -1.93869     11.43544         0.010628      0.013910     -0.015125
      0.87956     -4.99632      8.29331        -0.008939     -0.001839     -0.027781
      2.08991      0.25042      3.40947        -0.011543      0.011317     -0.013033
      4.92853      1.87945      6.47144        -0.006859      0.006412      0.012400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49103988 eV

  ML energy  without entropy=     -320.49103988  ML energy(sigma->0) =     -320.49103988

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.81500285 E(eV): -.32049104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      518  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66421   -12.35139   -14.29867     1.85118    -1.40974    -0.26421
  in kB     -27.20993   -24.59567   -28.47334     3.68631    -2.80726    -0.52614
  external pressure =      -26.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.76 kB
  Total+kin.   -27.210     -24.595     -28.473       3.686      -2.807      -0.526
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12719      0.24689      6.50196        -0.007350      0.032182      0.027486
      0.29742     -4.01171      4.79206         0.004366     -0.048528     -0.011961
      1.05661     -2.83103      4.77578         0.038345     -0.070154     -0.026668
      0.37118     -2.00926      5.05963         0.014746     -0.007756     -0.022352
      1.46378     -2.65241      3.76105         0.022180     -0.027481     -0.003594
      1.84857     -2.87823      5.54313         0.000050     -0.014959      0.003500
     -5.02851     -1.74601      9.72537        -0.009021      0.030984      0.010434
     -4.20759     -3.37095      7.79544        -0.005121      0.013572      0.022646
     -3.34260     -0.85652      7.87718        -0.006095      0.009271      0.004508
     -1.75337      0.13046      9.79177        -0.001534     -0.004336      0.000921
     -1.73766      1.35182      2.42421         0.007247      0.013236     -0.005123
     -1.72754      1.13307      7.35444        -0.009161      0.006417      0.004737
     -1.02127      1.88095      4.89566         0.044653     -0.031525      0.002667
     -0.80558      3.52099      6.96361        -0.013461     -0.000051     -0.011980
     -0.74433     -1.34203      7.77983        -0.004918      0.001074     -0.003108
     -0.52452     -1.04382     11.89954         0.000961     -0.001735     -0.003917
     -4.36434      1.96496      9.66665        -0.022596     -0.044312      0.013123
      0.73727     -3.48955      7.67364         0.008747      0.003041     -0.004718
      0.84399      5.57187      6.66167        -0.005734      0.007646      0.011445
      0.77939      1.11583      3.02339         0.008894      0.012757     -0.047056
      0.88000     -1.86553      9.82664         0.004748      0.007773     -0.008848
      0.87874      1.44327      6.74634         0.002797      0.017098      0.062467
      1.46057     -4.92603      9.80063        -0.036620     -0.019935     -0.003642
      1.92214     -1.15822      7.50494        -0.003981     -0.002802     -0.017721
      1.96217     -0.39318      4.86746        -0.022868      0.034175      0.006352
     -2.07854      1.06697     12.21466         0.014846      0.006896     -0.004093
     -5.85219     -1.32234      7.24122        -0.000313      0.011859      0.000106
     -1.75900      5.92840      7.21053        -0.010936     -0.027670      0.032498
     -0.58816     -5.66037      8.19803        -0.003543     -0.000404     -0.059624
      3.70152      0.90632      6.66174        -0.004754      0.011918      0.046911
      4.55068      3.39774      6.98948         0.010996      0.009844     -0.005289
     -4.60670     -1.83506      8.15566        -0.013473      0.025092      0.020156
     -1.87243     -0.24825      8.20066        -0.004962      0.002053     -0.000294
     -1.86691     -0.30632     11.36398         0.001791     -0.000585      0.003718
     -0.67209      5.03769      6.39777        -0.010220      0.009997      0.015835
     -0.60135      1.96089      6.47906         0.008718     -0.005301      0.020639
     -0.55476      1.96700      3.33744         0.021996      0.005238     -0.009666
      0.73258     -1.93098      8.21620        -0.002384      0.006121     -0.017343
      0.75973     -1.93865     11.43539         0.010562      0.013875     -0.015053
      0.87953     -4.99633      8.29322        -0.009014     -0.001976     -0.027475
      2.08987      0.25046      3.40943        -0.011630      0.011033     -0.012943
      4.92850      1.87947      6.47148        -0.006955      0.006356      0.012320
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49137465 eV

  ML energy  without entropy=     -320.49137465  ML energy(sigma->0) =     -320.49137465

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.81695963 E(eV): -.32049137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      519  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66200   -12.35392   -14.30127     1.84665    -1.40942    -0.26540
  in kB     -27.20553   -24.60072   -28.47852     3.67729    -2.80661    -0.52850
  external pressure =      -26.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.76 kB
  Total+kin.   -27.205     -24.601     -28.478       3.677      -2.807      -0.529
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12716      0.24700      6.50205        -0.007408      0.031791      0.027214
      0.29745     -4.01209      4.79197         0.004742     -0.048106     -0.011949
      1.05690     -2.83158      4.77557         0.038505     -0.069626     -0.026618
      0.37163     -2.00950      5.05894         0.014714     -0.007717     -0.022271
      1.46447     -2.65327      3.76093         0.022114     -0.027320     -0.003608
      1.84857     -2.87870      5.54324         0.000145     -0.014778      0.003446
     -5.02856     -1.74583      9.72543        -0.009020      0.030936      0.010341
     -4.20762     -3.37088      7.79557        -0.005103      0.013520      0.022659
     -3.34263     -0.85647      7.87721        -0.006072      0.009246      0.004450
     -1.75337      0.13043      9.79177        -0.001612     -0.004277      0.000929
     -1.73761      1.35190      2.42418         0.007148      0.013228     -0.005069
     -1.72759      1.13310      7.35447        -0.009095      0.006378      0.004701
     -1.02101      1.88077      4.89567         0.044467     -0.031492      0.002669
     -0.80566      3.52099      6.96355        -0.013250     -0.000062     -0.012042
     -0.74436     -1.34202      7.77981        -0.004881      0.001095     -0.003046
     -0.52451     -1.04383     11.89951         0.000928     -0.001724     -0.003922
     -4.36447      1.96470      9.66673        -0.022337     -0.043537      0.012914
      0.73732     -3.48953      7.67361         0.008530      0.002953     -0.004586
      0.84395      5.57191      6.66174        -0.005728      0.007629      0.011429
      0.77944      1.11590      3.02312         0.008830      0.012674     -0.046756
      0.88002     -1.86549      9.82659         0.004768      0.007785     -0.008785
      0.87876      1.44337      6.74671         0.002794      0.016907      0.062168
      1.46035     -4.92614      9.80061        -0.036397     -0.019893     -0.003585
      1.92212     -1.15823      7.50484        -0.003920     -0.002820     -0.017532
      1.96203     -0.39298      4.86750        -0.022922      0.033846      0.006295
     -2.07846      1.06701     12.21464         0.014694      0.006848     -0.004037
     -5.85220     -1.32228      7.24122        -0.000326      0.011849      0.000086
     -1.75906      5.92824      7.21072        -0.010940     -0.027474      0.032153
     -0.58818     -5.66037      8.19768        -0.003486     -0.000694     -0.058929
      3.70149      0.90639      6.66202        -0.004826      0.011853      0.046530
      4.55074      3.39779      6.98945         0.010916      0.009805     -0.005303
     -4.60675     -1.83498      8.15573        -0.013447      0.025054      0.020018
     -1.87245     -0.24824      8.20066        -0.004965      0.002057     -0.000275
     -1.86690     -0.30632     11.36399         0.001724     -0.000551      0.003723
     -0.67212      5.03772      6.39783        -0.010151      0.009979      0.015620
     -0.60133      1.96087      6.47913         0.008767     -0.005381      0.020505
     -0.55468      1.96702      3.33741         0.021844      0.005202     -0.009582
      0.73257     -1.93096      8.21614        -0.002388      0.006032     -0.017187
      0.75977     -1.93860     11.43534         0.010495      0.013839     -0.014981
      0.87950     -4.99633      8.29313        -0.009087     -0.002110     -0.027171
      2.08984      0.25050      3.40939        -0.011714      0.010755     -0.012854
      4.92848      1.87949      6.47152        -0.007048      0.006301      0.012240
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49170663 eV

  ML energy  without entropy=     -320.49170663  ML energy(sigma->0) =     -320.49170663

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.81891382 E(eV): -.32049171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      520  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65978   -12.35643   -14.30383     1.84215    -1.40909    -0.26660
  in kB     -27.20111   -24.60571   -28.48363     3.66833    -2.80597    -0.53089
  external pressure =      -26.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.76 kB
  Total+kin.   -27.201     -24.606     -28.483       3.668      -2.806      -0.531
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12714      0.24712      6.50215        -0.007464      0.031403      0.026947
      0.29748     -4.01247      4.79188         0.005109     -0.047684     -0.011936
      1.05720     -2.83212      4.77536         0.038664     -0.069103     -0.026566
      0.37209     -2.00974      5.05825         0.014686     -0.007675     -0.022190
      1.46516     -2.65412      3.76082         0.022049     -0.027161     -0.003622
      1.84857     -2.87917      5.54335         0.000238     -0.014601      0.003393
     -5.02861     -1.74565      9.72549        -0.009017      0.030887      0.010249
     -4.20765     -3.37080      7.79570        -0.005085      0.013468      0.022670
     -3.34267     -0.85641      7.87724        -0.006050      0.009221      0.004392
     -1.75338      0.13041      9.79178        -0.001690     -0.004217      0.000936
     -1.73757      1.35197      2.42415         0.007049      0.013218     -0.005014
     -1.72765      1.13314      7.35450        -0.009029      0.006341      0.004666
     -1.02075      1.88058      4.89569         0.044280     -0.031458      0.002670
     -0.80574      3.52099      6.96348        -0.013041     -0.000073     -0.012105
     -0.74439     -1.34202      7.77979        -0.004845      0.001117     -0.002984
     -0.52451     -1.04384     11.89949         0.000895     -0.001712     -0.003928
     -4.36460      1.96444      9.66680        -0.022078     -0.042773      0.012705
      0.73737     -3.48951      7.67358         0.008313      0.002866     -0.004456
      0.84392      5.57196      6.66181        -0.005722      0.007611      0.011412
      0.77949      1.11598      3.02284         0.008766      0.012593     -0.046460
      0.88005     -1.86544      9.82654         0.004786      0.007797     -0.008722
      0.87877      1.44347      6.74707         0.002791      0.016716      0.061869
      1.46014     -4.92626      9.80059        -0.036174     -0.019849     -0.003527
      1.92210     -1.15825      7.50473        -0.003860     -0.002842     -0.017349
      1.96190     -0.39278      4.86754        -0.022975      0.033522      0.006238
     -2.07837      1.06705     12.21461         0.014543      0.006800     -0.003983
     -5.85220     -1.32221      7.24122        -0.000340      0.011838      0.000066
     -1.75913      5.92808      7.21091        -0.010944     -0.027281      0.031814
     -0.58821     -5.66037      8.19733        -0.003429     -0.000980     -0.058240
      3.70147      0.90646      6.66229        -0.004897      0.011788      0.046151
      4.55081      3.39785      6.98942         0.010834      0.009766     -0.005315
     -4.60679     -1.83490      8.15580        -0.013420      0.025014      0.019880
     -1.87246     -0.24824      8.20066        -0.004967      0.002061     -0.000257
     -1.86690     -0.30633     11.36401         0.001657     -0.000516      0.003727
     -0.67216      5.03775      6.39788        -0.010083      0.009962      0.015407
     -0.60130      1.96085      6.47920         0.008814     -0.005460      0.020371
     -0.55461      1.96703      3.33737         0.021691      0.005166     -0.009497
      0.73256     -1.93094      8.21609        -0.002393      0.005942     -0.017033
      0.75981     -1.93855     11.43529         0.010427      0.013803     -0.014908
      0.87947     -4.99634      8.29304        -0.009157     -0.002241     -0.026868
      2.08980      0.25054      3.40934        -0.011798      0.010483     -0.012765
      4.92846      1.87951      6.47156        -0.007138      0.006247      0.012161
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49203584 eV

  ML energy  without entropy=     -320.49203584  ML energy(sigma->0) =     -320.49203584

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.82086543 E(eV): -.32049204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      521  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65756   -12.35893   -14.30636     1.83768    -1.40877    -0.26781
  in kB     -27.19669   -24.61070   -28.48866     3.65943    -2.80532    -0.53330
  external pressure =      -26.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.77 kB
  Total+kin.   -27.197     -24.611     -28.489       3.659      -2.805      -0.533
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12711      0.24723      6.50224        -0.007517      0.031019      0.026683
      0.29752     -4.01285      4.79178         0.005467     -0.047263     -0.011922
      1.05750     -2.83267      4.77516         0.038820     -0.068584     -0.026513
      0.37255     -2.00998      5.05755         0.014661     -0.007632     -0.022109
      1.46585     -2.65498      3.76071         0.021984     -0.027001     -0.003635
      1.84857     -2.87963      5.54346         0.000331     -0.014429      0.003340
     -5.02867     -1.74547      9.72555        -0.009014      0.030838      0.010157
     -4.20768     -3.37072      7.79583        -0.005068      0.013415      0.022679
     -3.34271     -0.85636      7.87726        -0.006027      0.009195      0.004333
     -1.75339      0.13038      9.79179        -0.001766     -0.004158      0.000944
     -1.73753      1.35205      2.42412         0.006949      0.013207     -0.004957
     -1.72770      1.13318      7.35452        -0.008963      0.006305      0.004633
     -1.02049      1.88040      4.89570         0.044091     -0.031424      0.002671
     -0.80582      3.52099      6.96341        -0.012834     -0.000083     -0.012167
     -0.74442     -1.34201      7.77977        -0.004808      0.001138     -0.002922
     -0.52450     -1.04385     11.89947         0.000862     -0.001699     -0.003932
     -4.36473      1.96418      9.66688        -0.021817     -0.042020      0.012497
      0.73742     -3.48949      7.67356         0.008097      0.002780     -0.004328
      0.84389      5.57200      6.66187        -0.005716      0.007592      0.011393
      0.77954      1.11605      3.02257         0.008702      0.012512     -0.046168
      0.88008     -1.86540      9.82649         0.004804      0.007808     -0.008659
      0.87879      1.44357      6.74743         0.002787      0.016526      0.061571
      1.45992     -4.92638      9.80057        -0.035949     -0.019804     -0.003469
      1.92207     -1.15827      7.50463        -0.003801     -0.002867     -0.017170
      1.96177     -0.39258      4.86758        -0.023026      0.033203      0.006181
     -2.07828      1.06709     12.21459         0.014393      0.006754     -0.003929
     -5.85220     -1.32214      7.24122        -0.000353      0.011824      0.000046
     -1.75919      5.92792      7.21110        -0.010947     -0.027089      0.031480
     -0.58823     -5.66037      8.19699        -0.003373     -0.001261     -0.057558
      3.70144      0.90653      6.66256        -0.004965      0.011722      0.045775
      4.55087      3.39791      6.98939         0.010752      0.009726     -0.005326
     -4.60684     -1.83481      8.15586        -0.013391      0.024970      0.019743
     -1.87248     -0.24823      8.20066        -0.004968      0.002066     -0.000238
     -1.86689     -0.30633     11.36402         0.001589     -0.000482      0.003730
     -0.67219      5.03779      6.39793        -0.010017      0.009945      0.015196
     -0.60127      1.96083      6.47927         0.008861     -0.005538      0.020238
     -0.55454      1.96705      3.33734         0.021538      0.005129     -0.009413
      0.73255     -1.93092      8.21603        -0.002399      0.005853     -0.016879
      0.75984     -1.93851     11.43524         0.010358      0.013766     -0.014835
      0.87944     -4.99634      8.29295        -0.009224     -0.002370     -0.026566
      2.08976      0.25057      3.40930        -0.011880      0.010216     -0.012676
      4.92844      1.87954      6.47160        -0.007226      0.006194      0.012083
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49236232 eV

  ML energy  without entropy=     -320.49236232  ML energy(sigma->0) =     -320.49236232

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.82281451 E(eV): -.32049236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      522  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65531   -12.36136   -14.30884     1.83326    -1.40843    -0.26902
  in kB     -27.19222   -24.61552   -28.49360     3.65061    -2.80464    -0.53570
  external pressure =      -26.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.77 kB
  Total+kin.   -27.192     -24.615     -28.493       3.651      -2.805      -0.536
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12709      0.24734      6.50234        -0.007568      0.030638      0.026423
      0.29756     -4.01322      4.79169         0.005817     -0.046841     -0.011906
      1.05780     -2.83321      4.77495         0.038977     -0.068064     -0.026455
      0.37301     -2.01022      5.05686         0.014638     -0.007587     -0.022028
      1.46654     -2.65583      3.76060         0.021922     -0.026847     -0.003648
      1.84858     -2.88009      5.54356         0.000423     -0.014260      0.003289
     -5.02872     -1.74529      9.72561        -0.009010      0.030788      0.010065
     -4.20771     -3.37064      7.79596        -0.005051      0.013361      0.022686
     -3.34274     -0.85631      7.87729        -0.006003      0.009169      0.004275
     -1.75340      0.13036      9.79179        -0.001841     -0.004099      0.000951
     -1.73749      1.35213      2.42409         0.006850      0.013193     -0.004900
     -1.72775      1.13322      7.35455        -0.008897      0.006270      0.004601
     -1.02023      1.88022      4.89572         0.043901     -0.031388      0.002671
     -0.80590      3.52099      6.96334        -0.012629     -0.000093     -0.012228
     -0.74445     -1.34200      7.77976        -0.004772      0.001159     -0.002860
     -0.52450     -1.04386     11.89945         0.000829     -0.001686     -0.003937
     -4.36486      1.96393      9.66696        -0.021556     -0.041276      0.012290
      0.73747     -3.48948      7.67353         0.007881      0.002694     -0.004201
      0.84385      5.57205      6.66194        -0.005709      0.007574      0.011373
      0.77959      1.11613      3.02229         0.008638      0.012433     -0.045879
      0.88011     -1.86535      9.82644         0.004821      0.007818     -0.008597
      0.87881      1.44367      6.74780         0.002783      0.016336      0.061274
      1.45971     -4.92649      9.80055        -0.035722     -0.019756     -0.003412
      1.92205     -1.15828      7.50453        -0.003743     -0.002894     -0.016996
      1.96163     -0.39239      4.86761        -0.023076      0.032889      0.006125
     -2.07820      1.06713     12.21456         0.014244      0.006708     -0.003876
     -5.85220     -1.32207      7.24122        -0.000366      0.011809      0.000027
     -1.75926      5.92776      7.21128        -0.010949     -0.026900      0.031151
     -0.58825     -5.66038      8.19664        -0.003316     -0.001538     -0.056883
      3.70141      0.90660      6.66284        -0.005031      0.011655      0.045400
      4.55093      3.39797      6.98936         0.010668      0.009686     -0.005337
     -4.60688     -1.83473      8.15593        -0.013362      0.024927      0.019605
     -1.87249     -0.24822      8.20066        -0.004969      0.002072     -0.000220
     -1.86688     -0.30633     11.36403         0.001522     -0.000447      0.003732
     -0.67223      5.03782      6.39798        -0.009952      0.009929      0.014987
     -0.60124      1.96082      6.47933         0.008905     -0.005614      0.020105
     -0.55446      1.96707      3.33731         0.021385      0.005092     -0.009330
      0.73254     -1.93090      8.21597        -0.002404      0.005763     -0.016727
      0.75988     -1.93846     11.43519         0.010284      0.013724     -0.014763
      0.87941     -4.99635      8.29286        -0.009288     -0.002496     -0.026266
      2.08972      0.25061      3.40926        -0.011960      0.009954     -0.012588
      4.92841      1.87956      6.47165        -0.007310      0.006142      0.012005
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49268610 eV

  ML energy  without entropy=     -320.49268610  ML energy(sigma->0) =     -320.49268610

      MLFF:  cpu time      0.0098: real time      0.0170
     LOOP+:  cpu time      0.0098: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.82476108 E(eV): -.32049269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      523  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65308   -12.36379   -14.31129     1.82883    -1.40811    -0.27025
  in kB     -27.18777   -24.62037   -28.49848     3.64180    -2.80400    -0.53815
  external pressure =      -26.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.77 kB
  Total+kin.   -27.188     -24.620     -28.498       3.642      -2.804      -0.538
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12706      0.24745      6.50243        -0.007616      0.030261      0.026166
      0.29760     -4.01359      4.79160         0.006159     -0.046420     -0.011889
      1.05810     -2.83375      4.77474         0.039127     -0.067555     -0.026399
      0.37347     -2.01046      5.05616         0.014618     -0.007540     -0.021946
      1.46723     -2.65668      3.76049         0.021860     -0.026695     -0.003659
      1.84858     -2.88055      5.54367         0.000514     -0.014095      0.003238
     -5.02877     -1.74511      9.72567        -0.009006      0.030738      0.009974
     -4.20774     -3.37056      7.79610        -0.005034      0.013307      0.022692
     -3.34278     -0.85625      7.87731        -0.005980      0.009142      0.004216
     -1.75341      0.13033      9.79180        -0.001916     -0.004040      0.000958
     -1.73745      1.35221      2.42406         0.006750      0.013178     -0.004842
     -1.72781      1.13325      7.35458        -0.008831      0.006236      0.004570
     -1.01997      1.88003      4.89574         0.043710     -0.031351      0.002672
     -0.80598      3.52099      6.96326        -0.012427     -0.000103     -0.012289
     -0.74448     -1.34200      7.77974        -0.004736      0.001181     -0.002798
     -0.52449     -1.04387     11.89942         0.000796     -0.001671     -0.003940
     -4.36499      1.96368      9.66703        -0.021294     -0.040541      0.012084
      0.73752     -3.48946      7.67350         0.007666      0.002609     -0.004075
      0.84382      5.57209      6.66201        -0.005703      0.007555      0.011352
      0.77965      1.11620      3.02202         0.008575      0.012355     -0.045593
      0.88013     -1.86530      9.82639         0.004838      0.007827     -0.008534
      0.87882      1.44377      6.74816         0.002777      0.016146      0.060977
      1.45950     -4.92661      9.80052        -0.035495     -0.019707     -0.003355
      1.92203     -1.15830      7.50443        -0.003686     -0.002923     -0.016826
      1.96150     -0.39219      4.86765        -0.023126      0.032579      0.006070
     -2.07811      1.06717     12.21454         0.014096      0.006663     -0.003824
     -5.85220     -1.32200      7.24122        -0.000380      0.011792      0.000008
     -1.75932      5.92760      7.21147        -0.010951     -0.026713      0.030827
     -0.58827     -5.66038      8.19630        -0.003260     -0.001809     -0.056215
      3.70138      0.90666      6.66311        -0.005094      0.011589      0.045027
      4.55100      3.39802      6.98933         0.010584      0.009646     -0.005347
     -4.60693     -1.83465      8.15600        -0.013331      0.024883      0.019468
     -1.87251     -0.24822      8.20066        -0.004970      0.002079     -0.000202
     -1.86688     -0.30633     11.36404         0.001454     -0.000411      0.003734
     -0.67226      5.03785      6.39803        -0.009889      0.009914      0.014780
     -0.60121      1.96080      6.47940         0.008949     -0.005689      0.019972
     -0.55439      1.96709      3.33728         0.021231      0.005055     -0.009246
      0.73254     -1.93088      8.21591        -0.002410      0.005674     -0.016576
      0.75991     -1.93842     11.43514         0.010212      0.013687     -0.014689
      0.87938     -4.99636      8.29277        -0.009351     -0.002620     -0.025967
      2.08968      0.25064      3.40922        -0.012039      0.009698     -0.012501
      4.92839      1.87958      6.47169        -0.007393      0.006090      0.011928
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49300722 eV

  ML energy  without entropy=     -320.49300722  ML energy(sigma->0) =     -320.49300722

      MLFF:  cpu time      0.0111: real time      0.0124
     LOOP+:  cpu time      0.0111: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.82670519 E(eV): -.32049301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      524  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65084   -12.36620   -14.31371     1.82444    -1.40778    -0.27148
  in kB     -27.18331   -24.62516   -28.50329     3.63305    -2.80336    -0.54061
  external pressure =      -26.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.77 kB
  Total+kin.   -27.183     -24.625     -28.503       3.633      -2.803      -0.541
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12704      0.24755      6.50252        -0.007663      0.029887      0.025913
      0.29764     -4.01396      4.79150         0.006493     -0.046000     -0.011871
      1.05841     -2.83429      4.77453         0.039276     -0.067050     -0.026342
      0.37393     -2.01070      5.05546         0.014600     -0.007491     -0.021865
      1.46792     -2.65753      3.76037         0.021799     -0.026545     -0.003670
      1.84860     -2.88100      5.54378         0.000604     -0.013933      0.003188
     -5.02882     -1.74493      9.72573        -0.009000      0.030688      0.009883
     -4.20777     -3.37048      7.79623        -0.005018      0.013252      0.022695
     -3.34281     -0.85620      7.87734        -0.005955      0.009115      0.004156
     -1.75342      0.13031      9.79180        -0.001989     -0.003981      0.000965
     -1.73740      1.35228      2.42403         0.006651      0.013162     -0.004783
     -1.72786      1.13329      7.35461        -0.008766      0.006204      0.004541
     -1.01971      1.87984      4.89575         0.043517     -0.031314      0.002672
     -0.80605      3.52099      6.96319        -0.012226     -0.000113     -0.012349
     -0.74451     -1.34199      7.77972        -0.004700      0.001202     -0.002737
     -0.52449     -1.04388     11.89940         0.000763     -0.001657     -0.003944
     -4.36512      1.96343      9.66710        -0.021031     -0.039816      0.011879
      0.73757     -3.48944      7.67348         0.007452      0.002524     -0.003950
      0.84379      5.57214      6.66207        -0.005697      0.007536      0.011330
      0.77970      1.11627      3.02175         0.008511      0.012277     -0.045311
      0.88016     -1.86526      9.82633         0.004854      0.007834     -0.008473
      0.87884      1.44387      6.74853         0.002771      0.015957      0.060681
      1.45929     -4.92673      9.80050        -0.035267     -0.019656     -0.003298
      1.92200     -1.15832      7.50432        -0.003630     -0.002955     -0.016661
      1.96136     -0.39199      4.86769        -0.023174      0.032275      0.006016
     -2.07803      1.06721     12.21452         0.013948      0.006619     -0.003773
     -5.85221     -1.32193      7.24122        -0.000393      0.011774     -0.000011
     -1.75938      5.92744      7.21166        -0.010953     -0.026529      0.030508
     -0.58829     -5.66039      8.19596        -0.003205     -0.002076     -0.055553
      3.70135      0.90673      6.66338        -0.005155      0.011522      0.044657
      4.55106      3.39808      6.98930         0.010499      0.009606     -0.005357
     -4.60697     -1.83456      8.15606        -0.013299      0.024838      0.019331
     -1.87253     -0.24821      8.20066        -0.004970      0.002086     -0.000184
     -1.86687     -0.30633     11.36406         0.001387     -0.000376      0.003734
     -0.67229      5.03789      6.39809        -0.009827      0.009899      0.014575
     -0.60118      1.96078      6.47947         0.008990     -0.005763      0.019839
     -0.55432      1.96710      3.33725         0.021078      0.005017     -0.009163
      0.73253     -1.93086      8.21586        -0.002417      0.005584     -0.016427
      0.75994     -1.93837     11.43509         0.010140      0.013649     -0.014614
      0.87935     -4.99637      8.29268        -0.009410     -0.002740     -0.025669
      2.08964      0.25068      3.40917        -0.012116      0.009448     -0.012414
      4.92836      1.87960      6.47173        -0.007473      0.006040      0.011852
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49332571 eV

  ML energy  without entropy=     -320.49332571  ML energy(sigma->0) =     -320.49332571

      MLFF:  cpu time      0.0111: real time      0.0124
     LOOP+:  cpu time      0.0111: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.82864687 E(eV): -.32049333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      525  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64860   -12.36858   -14.31608     1.82007    -1.40746    -0.27273
  in kB     -27.17884   -24.62990   -28.50803     3.62436    -2.80271    -0.54310
  external pressure =      -26.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.77 kB
  Total+kin.   -27.179     -24.630     -28.508       3.624      -2.803      -0.543
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12701      0.24766      6.50262        -0.007706      0.029517      0.025664
      0.29769     -4.01433      4.79141         0.006819     -0.045581     -0.011852
      1.05872     -2.83482      4.77432         0.039423     -0.066549     -0.026282
      0.37440     -2.01094      5.05477         0.014585     -0.007441     -0.021784
      1.46862     -2.65838      3.76026         0.021739     -0.026397     -0.003681
      1.84861     -2.88145      5.54388         0.000694     -0.013776      0.003139
     -5.02888     -1.74474      9.72579        -0.008994      0.030637      0.009793
     -4.20780     -3.37040      7.79637        -0.005002      0.013197      0.022697
     -3.34285     -0.85614      7.87736        -0.005931      0.009088      0.004097
     -1.75343      0.13029      9.79181        -0.002061     -0.003922      0.000972
     -1.73736      1.35236      2.42400         0.006551      0.013144     -0.004723
     -1.72791      1.13333      7.35463        -0.008701      0.006173      0.004512
     -1.01945      1.87966      4.89577         0.043324     -0.031275      0.002672
     -0.80613      3.52099      6.96312        -0.012028     -0.000122     -0.012409
     -0.74453     -1.34198      7.77971        -0.004664      0.001224     -0.002675
     -0.52448     -1.04389     11.89938         0.000730     -0.001641     -0.003947
     -4.36525      1.96319      9.66718        -0.020768     -0.039100      0.011675
      0.73762     -3.48943      7.67345         0.007238      0.002441     -0.003827
      0.84375      5.57218      6.66214        -0.005691      0.007518      0.011306
      0.77975      1.11635      3.02148         0.008447      0.012201     -0.045032
      0.88019     -1.86521      9.82628         0.004870      0.007841     -0.008411
      0.87886      1.44396      6.74889         0.002764      0.015769      0.060386
      1.45908     -4.92684      9.80048        -0.035038     -0.019603     -0.003241
      1.92198     -1.15833      7.50422        -0.003575     -0.002990     -0.016500
      1.96122     -0.39180      4.86772        -0.023221      0.031975      0.005962
     -2.07794      1.06725     12.21449         0.013802      0.006575     -0.003722
     -5.85221     -1.32186      7.24122        -0.000407      0.011753     -0.000030
     -1.75945      5.92728      7.21184        -0.010954     -0.026346      0.030194
     -0.58831     -5.66040      8.19563        -0.003149     -0.002339     -0.054898
      3.70132      0.90680      6.66365        -0.005213      0.011455      0.044288
      4.55112      3.39814      6.98927         0.010413      0.009565     -0.005365
     -4.60702     -1.83448      8.15613        -0.013266      0.024791      0.019194
     -1.87254     -0.24820      8.20066        -0.004970      0.002094     -0.000166
     -1.86687     -0.30634     11.36407         0.001319     -0.000340      0.003735
     -0.67233      5.03792      6.39814        -0.009766      0.009885      0.014372
     -0.60115      1.96076      6.47954         0.009031     -0.005836      0.019707
     -0.55425      1.96712      3.33721         0.020925      0.004979     -0.009080
      0.73252     -1.93084      8.21580        -0.002424      0.005495     -0.016278
      0.75998     -1.93832     11.43504         0.010067      0.013611     -0.014538
      0.87931     -4.99638      8.29259        -0.009467     -0.002859     -0.025373
      2.08960      0.25071      3.40913        -0.012192      0.009202     -0.012327
      4.92834      1.87962      6.47177        -0.007550      0.005990      0.011777
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49364160 eV

  ML energy  without entropy=     -320.49364160  ML energy(sigma->0) =     -320.49364160

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.83058616 E(eV): -.32049364E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      526  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64635   -12.37094   -14.31843     1.81574    -1.40714    -0.27399
  in kB     -27.17437   -24.63460   -28.51269     3.61573    -2.80208    -0.54560
  external pressure =      -26.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.77 kB
  Total+kin.   -27.174     -24.634     -28.513       3.616      -2.802      -0.546
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12698      0.24777      6.50271        -0.007748      0.029150      0.025418
      0.29774     -4.01470      4.79131         0.007138     -0.045163     -0.011832
      1.05903     -2.83536      4.77412         0.039567     -0.066052     -0.026221
      0.37486     -2.01118      5.05407         0.014572     -0.007390     -0.021703
      1.46931     -2.65923      3.76014         0.021680     -0.026251     -0.003690
      1.84863     -2.88190      5.54398         0.000782     -0.013621      0.003090
     -5.02893     -1.74456      9.72585        -0.008987      0.030586      0.009703
     -4.20783     -3.37032      7.79650        -0.004987      0.013141      0.022697
     -3.34288     -0.85609      7.87739        -0.005906      0.009060      0.004037
     -1.75344      0.13026      9.79181        -0.002133     -0.003864      0.000978
     -1.73732      1.35244      2.42397         0.006452      0.013124     -0.004662
     -1.72797      1.13336      7.35466        -0.008637      0.006143      0.004485
     -1.01919      1.87947      4.89578         0.043129     -0.031236      0.002672
     -0.80620      3.52099      6.96305        -0.011832     -0.000131     -0.012469
     -0.74456     -1.34198      7.77969        -0.004629      0.001245     -0.002614
     -0.52448     -1.04390     11.89935         0.000697     -0.001626     -0.003949
     -4.36537      1.96295      9.66725        -0.020504     -0.038394      0.011472
      0.73766     -3.48941      7.67343         0.007025      0.002358     -0.003705
      0.84372      5.57223      6.66221        -0.005685      0.007498      0.011282
      0.77980      1.11642      3.02121         0.008384      0.012125     -0.044756
      0.88022     -1.86516      9.82623         0.004885      0.007848     -0.008350
      0.87887      1.44406      6.74925         0.002757      0.015581      0.060092
      1.45887     -4.92696      9.80046        -0.034808     -0.019548     -0.003184
      1.92196     -1.15835      7.50412        -0.003521     -0.003027     -0.016343
      1.96109     -0.39161      4.86776        -0.023267      0.031679      0.005909
     -2.07786      1.06729     12.21447         0.013656      0.006533     -0.003673
     -5.85221     -1.32179      7.24122        -0.000420      0.011732     -0.000048
     -1.75952      5.92712      7.21202        -0.010954     -0.026166      0.029885
     -0.58833     -5.66041      8.19529        -0.003094     -0.002597     -0.054249
      3.70129      0.90687      6.66391        -0.005270      0.011388      0.043922
      4.55119      3.39820      6.98924         0.010326      0.009524     -0.005373
     -4.60706     -1.83439      8.15620        -0.013232      0.024743      0.019057
     -1.87256     -0.24820      8.20066        -0.004969      0.002102     -0.000148
     -1.86686     -0.30634     11.36408         0.001251     -0.000304      0.003735
     -0.67236      5.03796      6.39819        -0.009707      0.009871      0.014170
     -0.60112      1.96074      6.47961         0.009070     -0.005907      0.019575
     -0.55417      1.96714      3.33718         0.020771      0.004940     -0.008997
      0.73251     -1.93082      8.21575        -0.002431      0.005405     -0.016131
      0.76001     -1.93828     11.43499         0.009993      0.013573     -0.014462
      0.87928     -4.99639      8.29250        -0.009522     -0.002975     -0.025078
      2.08956      0.25074      3.40909        -0.012267      0.008962     -0.012241
      4.92831      1.87964      6.47181        -0.007625      0.005941      0.011703
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49395492 eV

  ML energy  without entropy=     -320.49395492  ML energy(sigma->0) =     -320.49395492

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.83252309 E(eV): -.32049395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      527  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64410   -12.37327   -14.32073     1.81143    -1.40682    -0.27525
  in kB     -27.16988   -24.63925   -28.51729     3.60715    -2.80144    -0.54812
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.78 kB
  Total+kin.   -27.170     -24.639     -28.517       3.607      -2.801      -0.548
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12696      0.24787      6.50280        -0.007788      0.028786      0.025175
      0.29779     -4.01507      4.79122         0.007449     -0.044746     -0.011811
      1.05934     -2.83589      4.77391         0.039710     -0.065560     -0.026159
      0.37533     -2.01142      5.05337         0.014561     -0.007337     -0.021622
      1.47001     -2.66007      3.76002         0.021622     -0.026107     -0.003700
      1.84865     -2.88234      5.54408         0.000869     -0.013470      0.003042
     -5.02899     -1.74438      9.72591        -0.008979      0.030534      0.009613
     -4.20786     -3.37024      7.79664        -0.004972      0.013085      0.022695
     -3.34292     -0.85603      7.87741        -0.005880      0.009032      0.003977
     -1.75346      0.13024      9.79182        -0.002204     -0.003806      0.000984
     -1.73728      1.35252      2.42394         0.006352      0.013103     -0.004601
     -1.72802      1.13340      7.35469        -0.008573      0.006114      0.004459
     -1.01893      1.87928      4.89580         0.042934     -0.031196      0.002672
     -0.80627      3.52099      6.96297        -0.011637     -0.000140     -0.012528
     -0.74459     -1.34197      7.77967        -0.004593      0.001267     -0.002553
     -0.52447     -1.04391     11.89933         0.000664     -0.001610     -0.003951
     -4.36550      1.96271      9.66732        -0.020241     -0.037696      0.011270
      0.73771     -3.48940      7.67341         0.006813      0.002276     -0.003584
      0.84369      5.57227      6.66228        -0.005678      0.007479      0.011256
      0.77985      1.11649      3.02094         0.008321      0.012050     -0.044484
      0.88025     -1.86512      9.82618         0.004899      0.007853     -0.008289
      0.87889      1.44415      6.74961         0.002749      0.015394      0.059798
      1.45865     -4.92708      9.80044        -0.034577     -0.019492     -0.003128
      1.92194     -1.15837      7.50402        -0.003468     -0.003066     -0.016191
      1.96095     -0.39141      4.86779        -0.023311      0.031388      0.005857
     -2.07778      1.06733     12.21445         0.013511      0.006491     -0.003624
     -5.85221     -1.32172      7.24122        -0.000434      0.011709     -0.000066
     -1.75958      5.92696      7.21220        -0.010954     -0.025988      0.029580
     -0.58834     -5.66043      8.19496        -0.003040     -0.002850     -0.053607
      3.70126      0.90694      6.66418        -0.005324      0.011321      0.043557
      4.55125      3.39825      6.98920         0.010238      0.009483     -0.005380
     -4.60711     -1.83431      8.15626        -0.013197      0.024693      0.018920
     -1.87258     -0.24819      8.20066        -0.004968      0.002112     -0.000131
     -1.86686     -0.30634     11.36409         0.001183     -0.000268      0.003734
     -0.67239      5.03799      6.39824        -0.009648      0.009857      0.013971
     -0.60109      1.96072      6.47967         0.009107     -0.005977      0.019443
     -0.55410      1.96715      3.33715         0.020618      0.004901     -0.008914
      0.73250     -1.93080      8.21569        -0.002438      0.005316     -0.015985
      0.76005     -1.93823     11.43494         0.009918      0.013534     -0.014386
      0.87925     -4.99639      8.29241        -0.009575     -0.003088     -0.024785
      2.08952      0.25078      3.40905        -0.012340      0.008727     -0.012156
      4.92829      1.87966      6.47185        -0.007698      0.005892      0.011629
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49426571 eV

  ML energy  without entropy=     -320.49426571  ML energy(sigma->0) =     -320.49426571

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.83445769 E(eV): -.32049427E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      528  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64184   -12.37558   -14.32301     1.80714    -1.40650    -0.27652
  in kB     -27.16539   -24.64385   -28.52181     3.59862    -2.80080    -0.55065
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.78 kB
  Total+kin.   -27.165     -24.644     -28.522       3.599      -2.801      -0.551
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12693      0.24798      6.50289        -0.007825      0.028425      0.024936
      0.29784     -4.01543      4.79113         0.007753     -0.044330     -0.011788
      1.05966     -2.83642      4.77370         0.039851     -0.065072     -0.026095
      0.37579     -2.01166      5.05268         0.014553     -0.007283     -0.021542
      1.47070     -2.66092      3.75990         0.021565     -0.025964     -0.003708
      1.84867     -2.88278      5.54418         0.000956     -0.013323      0.002995
     -5.02904     -1.74419      9.72597        -0.008971      0.030482      0.009524
     -4.20789     -3.37016      7.79677        -0.004957      0.013029      0.022692
     -3.34295     -0.85598      7.87744        -0.005855      0.009004      0.003917
     -1.75347      0.13021      9.79183        -0.002274     -0.003748      0.000990
     -1.73725      1.35260      2.42392         0.006253      0.013081     -0.004538
     -1.72807      1.13344      7.35472        -0.008509      0.006086      0.004434
     -1.01867      1.87910      4.89582         0.042738     -0.031155      0.002671
     -0.80634      3.52099      6.96290        -0.011445     -0.000149     -0.012586
     -0.74462     -1.34196      7.77966        -0.004558      0.001289     -0.002492
     -0.52447     -1.04392     11.89930         0.000631     -0.001593     -0.003953
     -4.36562      1.96248      9.66739        -0.019977     -0.037007      0.011069
      0.73775     -3.48938      7.67338         0.006602      0.002195     -0.003465
      0.84365      5.57232      6.66234        -0.005672      0.007460      0.011229
      0.77990      1.11657      3.02067         0.008258      0.011977     -0.044214
      0.88028     -1.86507      9.82613         0.004913      0.007857     -0.008228
      0.87891      1.44425      6.74998         0.002740      0.015207      0.059506
      1.45844     -4.92719      9.80043        -0.034346     -0.019434     -0.003071
      1.92192     -1.15839      7.50393        -0.003416     -0.003107     -0.016043
      1.96081     -0.39122      4.86783        -0.023355      0.031101      0.005805
     -2.07769      1.06737     12.21443         0.013367      0.006449     -0.003576
     -5.85222     -1.32165      7.24122        -0.000447      0.011684     -0.000083
     -1.75965      5.92680      7.21239        -0.010953     -0.025812      0.029280
     -0.58836     -5.66044      8.19463        -0.002985     -0.003099     -0.052971
      3.70123      0.90701      6.66445        -0.005377      0.011253      0.043195
      4.55131      3.39831      6.98917         0.010149      0.009442     -0.005387
     -4.60715     -1.83422      8.15633        -0.013161      0.024642      0.018783
     -1.87260     -0.24818      8.20066        -0.004967      0.002121     -0.000113
     -1.86685     -0.30634     11.36411         0.001115     -0.000231      0.003732
     -0.67243      5.03802      6.39828        -0.009591      0.009844      0.013773
     -0.60106      1.96070      6.47974         0.009143     -0.006046      0.019312
     -0.55403      1.96717      3.33712         0.020464      0.004862     -0.008832
      0.73249     -1.93079      8.21563        -0.002446      0.005227     -0.015840
      0.76008     -1.93818     11.43489         0.009842      0.013494     -0.014309
      0.87922     -4.99640      8.29233        -0.009625     -0.003199     -0.024493
      2.08948      0.25081      3.40900        -0.012412      0.008496     -0.012071
      4.92826      1.87968      6.47189        -0.007769      0.005845      0.011556
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49457400 eV

  ML energy  without entropy=     -320.49457400  ML energy(sigma->0) =     -320.49457400

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.83639001 E(eV): -.32049457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      529  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63958   -12.37787   -14.32524     1.80289    -1.40618    -0.27781
  in kB     -27.16089   -24.64840   -28.52627     3.59015    -2.80016    -0.55320
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.78 kB
  Total+kin.   -27.161     -24.648     -28.526       3.590      -2.800      -0.553
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12690      0.24808      6.50298        -0.007861      0.028068      0.024700
      0.29790     -4.01579      4.79103         0.008049     -0.043915     -0.011765
      1.05998     -2.83695      4.77348         0.039990     -0.064588     -0.026029
      0.37626     -2.01189      5.05198         0.014547     -0.007228     -0.021461
      1.47140     -2.66176      3.75978         0.021509     -0.025823     -0.003716
      1.84870     -2.88322      5.54428         0.001042     -0.013178      0.002948
     -5.02909     -1.74401      9.72603        -0.008962      0.030430      0.009435
     -4.20792     -3.37008      7.79691        -0.004943      0.012972      0.022687
     -3.34299     -0.85592      7.87746        -0.005829      0.008975      0.003856
     -1.75348      0.13019      9.79183        -0.002343     -0.003690      0.000996
     -1.73721      1.35268      2.42389         0.006153      0.013057     -0.004475
     -1.72812      1.13348      7.35474        -0.008445      0.006059      0.004411
     -1.01841      1.87891      4.89583         0.042541     -0.031113      0.002670
     -0.80642      3.52099      6.96282        -0.011255     -0.000157     -0.012644
     -0.74465     -1.34196      7.77964        -0.004524      0.001311     -0.002431
     -0.52446     -1.04393     11.89928         0.000598     -0.001576     -0.003955
     -4.36575      1.96225      9.66746        -0.019714     -0.036328      0.010869
      0.73779     -3.48937      7.67336         0.006392      0.002114     -0.003347
      0.84362      5.57236      6.66241        -0.005666      0.007441      0.011201
      0.77995      1.11664      3.02040         0.008195      0.011904     -0.043948
      0.88031     -1.86502      9.82608         0.004926      0.007861     -0.008168
      0.87892      1.44434      6.75034         0.002730      0.015021      0.059214
      1.45823     -4.92731      9.80041        -0.034113     -0.019374     -0.003015
      1.92190     -1.15841      7.50383        -0.003364     -0.003151     -0.015899
      1.96067     -0.39103      4.86787        -0.023398      0.030818      0.005754
     -2.07761      1.06741     12.21440         0.013224      0.006409     -0.003529
     -5.85222     -1.32158      7.24122        -0.000461      0.011658     -0.000101
     -1.75971      5.92665      7.21257        -0.010951     -0.025637      0.028985
     -0.58838     -5.66046      8.19431        -0.002931     -0.003344     -0.052341
      3.70120      0.90708      6.66471        -0.005427      0.011185      0.042835
      4.55137      3.39837      6.98914         0.010060      0.009401     -0.005393
     -4.60720     -1.83414      8.15639        -0.013123      0.024589      0.018647
     -1.87261     -0.24817      8.20066        -0.004965      0.002132     -0.000096
     -1.86685     -0.30634     11.36412         0.001047     -0.000194      0.003730
     -0.67246      5.03806      6.39833        -0.009536      0.009832      0.013578
     -0.60103      1.96068      6.47981         0.009178     -0.006113      0.019181
     -0.55396      1.96719      3.33709         0.020311      0.004822     -0.008750
      0.73249     -1.93077      8.21558        -0.002455      0.005138     -0.015697
      0.76012     -1.93814     11.43484         0.009765      0.013454     -0.014233
      0.87919     -4.99642      8.29224        -0.009673     -0.003308     -0.024203
      2.08943      0.25084      3.40896        -0.012482      0.008271     -0.011986
      4.92824      1.87970      6.47193        -0.007837      0.005798      0.011484
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49487982 eV

  ML energy  without entropy=     -320.49487982  ML energy(sigma->0) =     -320.49487982

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.83832006 E(eV): -.32049488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      530  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63733   -12.38015   -14.32745     1.79868    -1.40585    -0.27910
  in kB     -27.15641   -24.65294   -28.53067     3.58176    -2.79950    -0.55579
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.78 kB
  Total+kin.   -27.156     -24.653     -28.531       3.582      -2.799      -0.556
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12687      0.24819      6.50307        -0.007894      0.027715      0.024468
      0.29796     -4.01615      4.79094         0.008339     -0.043502     -0.011741
      1.06030     -2.83748      4.77327         0.040127     -0.064109     -0.025963
      0.37673     -2.01213      5.05128         0.014542     -0.007171     -0.021380
      1.47210     -2.66260      3.75967         0.021457     -0.025688     -0.003721
      1.84872     -2.88365      5.54438         0.001127     -0.013037      0.002903
     -5.02915     -1.74382      9.72609        -0.008952      0.030378      0.009346
     -4.20795     -3.37000      7.79705        -0.004930      0.012914      0.022680
     -3.34303     -0.85587      7.87749        -0.005802      0.008946      0.003795
     -1.75350      0.13017      9.79184        -0.002411     -0.003633      0.001002
     -1.73717      1.35276      2.42386         0.006054      0.013032     -0.004411
     -1.72817      1.13351      7.35477        -0.008382      0.006033      0.004388
     -1.01815      1.87872      4.89585         0.042343     -0.031071      0.002670
     -0.80649      3.52098      6.96275        -0.011067     -0.000165     -0.012701
     -0.74467     -1.34195      7.77963        -0.004489      0.001333     -0.002371
     -0.52446     -1.04394     11.89926         0.000565     -0.001558     -0.003956
     -4.36587      1.96202      9.66752        -0.019451     -0.035656      0.010671
      0.73783     -3.48936      7.67334         0.006183      0.002034     -0.003230
      0.84358      5.57241      6.66248        -0.005660      0.007421      0.011172
      0.78000      1.11671      3.02013         0.008132      0.011832     -0.043685
      0.88034     -1.86498      9.82603         0.004939      0.007864     -0.008108
      0.87894      1.44443      6.75070         0.002720      0.014836      0.058923
      1.45803     -4.92743      9.80039        -0.033881     -0.019313     -0.002960
      1.92188     -1.15842      7.50373        -0.003314     -0.003196     -0.015759
      1.96053     -0.39084      4.86790        -0.023441      0.030540      0.005704
     -2.07753      1.06745     12.21438         0.013082      0.006369     -0.003482
     -5.85222     -1.32151      7.24122        -0.000477      0.011633     -0.000119
     -1.75978      5.92649      7.21274        -0.010949     -0.025465      0.028694
     -0.58840     -5.66047      8.19398        -0.002877     -0.003584     -0.051718
      3.70117      0.90715      6.66497        -0.005475      0.011116      0.042476
      4.55144      3.39843      6.98911         0.009970      0.009360     -0.005398
     -4.60724     -1.83405      8.15646        -0.013085      0.024536      0.018511
     -1.87263     -0.24817      8.20066        -0.004963      0.002143     -0.000079
     -1.86685     -0.30634     11.36413         0.000979     -0.000157      0.003727
     -0.67249      5.03809      6.39838        -0.009481      0.009820      0.013384
     -0.60099      1.96066      6.47987         0.009211     -0.006180      0.019050
     -0.55389      1.96721      3.33706         0.020158      0.004782     -0.008669
      0.73248     -1.93075      8.21552        -0.002463      0.005049     -0.015555
      0.76015     -1.93809     11.43479         0.009687      0.013413     -0.014156
      0.87915     -4.99643      8.29216        -0.009719     -0.003414     -0.023914
      2.08939      0.25087      3.40892        -0.012551      0.008050     -0.011902
      4.92821      1.87972      6.47197        -0.007903      0.005752      0.011412
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49518319 eV

  ML energy  without entropy=     -320.49518319  ML energy(sigma->0) =     -320.49518319

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.84024788 E(eV): -.32049518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      531  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63506   -12.38239   -14.32962     1.79448    -1.40553    -0.28040
  in kB     -27.15189   -24.65740   -28.53498     3.57340    -2.79886    -0.55837
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.78 kB
  Total+kin.   -27.152     -24.657     -28.535       3.573      -2.799      -0.558
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12684      0.24829      6.50316        -0.007925      0.027364      0.024238
      0.29803     -4.01651      4.79084         0.008623     -0.043090     -0.011715
      1.06062     -2.83801      4.77306         0.040263     -0.063634     -0.025894
      0.37721     -2.01237      5.05058         0.014540     -0.007113     -0.021300
      1.47280     -2.66344      3.75954         0.021403     -0.025551     -0.003728
      1.84876     -2.88408      5.54448         0.001211     -0.012899      0.002858
     -5.02920     -1.74364      9.72614        -0.008941      0.030325      0.009258
     -4.20798     -3.36993      7.79718        -0.004917      0.012856      0.022672
     -3.34306     -0.85582      7.87751        -0.005776      0.008916      0.003735
     -1.75351      0.13015      9.79184        -0.002478     -0.003576      0.001007
     -1.73713      1.35284      2.42383         0.005954      0.013005     -0.004347
     -1.72823      1.13355      7.35480        -0.008319      0.006008      0.004367
     -1.01789      1.87853      4.89586         0.042145     -0.031028      0.002669
     -0.80655      3.52098      6.96267        -0.010881     -0.000173     -0.012758
     -0.74470     -1.34194      7.77961        -0.004455      0.001355     -0.002311
     -0.52446     -1.04395     11.89923         0.000533     -0.001540     -0.003957
     -4.36599      1.96179      9.66759        -0.019189     -0.034993      0.010473
      0.73787     -3.48934      7.67332         0.005974      0.001954     -0.003115
      0.84355      5.57245      6.66255        -0.005653      0.007402      0.011142
      0.78005      1.11679      3.01986         0.008070      0.011761     -0.043425
      0.88037     -1.86493      9.82598         0.004952      0.007866     -0.008048
      0.87896      1.44453      6.75106         0.002710      0.014651      0.058632
      1.45782     -4.92755      9.80037        -0.033648     -0.019251     -0.002904
      1.92185     -1.15844      7.50363        -0.003264     -0.003243     -0.015623
      1.96038     -0.39065      4.86794        -0.023482      0.030265      0.005654
     -2.07745      1.06748     12.21436         0.012941      0.006330     -0.003436
     -5.85222     -1.32143      7.24122        -0.000490      0.011605     -0.000136
     -1.75985      5.92633      7.21292        -0.010946     -0.025295      0.028408
     -0.58842     -5.66049      8.19366        -0.002824     -0.003820     -0.051101
      3.70113      0.90722      6.66524        -0.005522      0.011047      0.042120
      4.55150      3.39848      6.98907         0.009879      0.009318     -0.005403
     -4.60729     -1.83397      8.15652        -0.013046      0.024481      0.018375
     -1.87265     -0.24816      8.20066        -0.004960      0.002155     -0.000062
     -1.86684     -0.30634     11.36415         0.000911     -0.000120      0.003724
     -0.67253      5.03812      6.39843        -0.009428      0.009808      0.013192
     -0.60096      1.96064      6.47994         0.009243     -0.006245      0.018920
     -0.55382      1.96722      3.33703         0.020005      0.004742     -0.008588
      0.73247     -1.93073      8.21547        -0.002472      0.004960     -0.015414
      0.76019     -1.93804     11.43474         0.009608      0.013372     -0.014079
      0.87912     -4.99644      8.29207        -0.009763     -0.003518     -0.023627
      2.08935      0.25090      3.40888        -0.012619      0.007834     -0.011818
      4.92818      1.87974      6.47201        -0.007967      0.005707      0.011341
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49548417 eV

  ML energy  without entropy=     -320.49548417  ML energy(sigma->0) =     -320.49548417

      MLFF:  cpu time      0.0143: real time      0.0145
     LOOP+:  cpu time      0.0143: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.84217351 E(eV): -.32049548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      532  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63280   -12.38460   -14.33176     1.79031    -1.40521    -0.28171
  in kB     -27.14738   -24.66182   -28.53924     3.56510    -2.79823    -0.56097
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.78 kB
  Total+kin.   -27.147     -24.662     -28.539       3.565      -2.798      -0.561
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12682      0.24839      6.50325        -0.007955      0.027017      0.024012
      0.29809     -4.01687      4.79074         0.008899     -0.042680     -0.011689
      1.06094     -2.83853      4.77285         0.040396     -0.063163     -0.025825
      0.37768     -2.01260      5.04988         0.014539     -0.007055     -0.021220
      1.47350     -2.66428      3.75942         0.021349     -0.025415     -0.003734
      1.84879     -2.88451      5.54457         0.001295     -0.012764      0.002814
     -5.02926     -1.74345      9.72620        -0.008930      0.030272      0.009171
     -4.20801     -3.36985      7.79732        -0.004904      0.012798      0.022663
     -3.34310     -0.85576      7.87753        -0.005749      0.008886      0.003674
     -1.75352      0.13012      9.79185        -0.002544     -0.003519      0.001012
     -1.73709      1.35292      2.42381         0.005855      0.012977     -0.004282
     -1.72828      1.13359      7.35482        -0.008257      0.005985      0.004346
     -1.01763      1.87834      4.89588         0.041946     -0.030984      0.002667
     -0.80662      3.52098      6.96259        -0.010697     -0.000181     -0.012814
     -0.74473     -1.34193      7.77960        -0.004420      0.001377     -0.002251
     -0.52445     -1.04396     11.89921         0.000500     -0.001521     -0.003957
     -4.36611      1.96157      9.66766        -0.018926     -0.034339      0.010277
      0.73791     -3.48933      7.67330         0.005767      0.001876     -0.003001
      0.84351      5.57250      6.66262        -0.005647      0.007382      0.011112
      0.78010      1.11686      3.01959         0.008008      0.011691     -0.043168
      0.88040     -1.86488      9.82593         0.004963      0.007867     -0.007989
      0.87897      1.44462      6.75142         0.002698      0.014467      0.058343
      1.45761     -4.92767      9.80035        -0.033414     -0.019186     -0.002849
      1.92183     -1.15846      7.50354        -0.003216     -0.003292     -0.015490
      1.96024     -0.39046      4.86797        -0.023522      0.029995      0.005605
     -2.07737      1.06752     12.21434         0.012802      0.006292     -0.003391
     -5.85223     -1.32136      7.24122        -0.000503      0.011575     -0.000152
     -1.75991      5.92617      7.21310        -0.010943     -0.025126      0.028126
     -0.58844     -5.66051      8.19334        -0.002771     -0.004052     -0.050490
      3.70110      0.90728      6.66550        -0.005566      0.010978      0.041766
      4.55156      3.39854      6.98904         0.009788      0.009277     -0.005407
     -4.60734     -1.83388      8.15659        -0.013006      0.024425      0.018240
     -1.87266     -0.24815      8.20066        -0.004958      0.002167     -0.000045
     -1.86684     -0.30634     11.36416         0.000843     -0.000083      0.003721
     -0.67256      5.03816      6.39848        -0.009375      0.009797      0.013002
     -0.60093      1.96062      6.48001         0.009274     -0.006309      0.018791
     -0.55375      1.96724      3.33700         0.019853      0.004701     -0.008507
      0.73246     -1.93071      8.21541        -0.002481      0.004872     -0.015274
      0.76022     -1.93800     11.43469         0.009529      0.013331     -0.014002
      0.87909     -4.99645      8.29199        -0.009805     -0.003619     -0.023342
      2.08930      0.25093      3.40884        -0.012685      0.007622     -0.011734
      4.92816      1.87976      6.47205        -0.008029      0.005663      0.011271
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49578276 eV

  ML energy  without entropy=     -320.49578276  ML energy(sigma->0) =     -320.49578276

      MLFF:  cpu time      0.0132: real time      0.0175
     LOOP+:  cpu time      0.0132: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.84409698 E(eV): -.32049578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      533  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63053   -12.38680   -14.33386     1.78617    -1.40489    -0.28302
  in kB     -27.14286   -24.66619   -28.54342     3.55686    -2.79759    -0.56358
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.78 kB
  Total+kin.   -27.143     -24.666     -28.543       3.557      -2.798      -0.564
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12679      0.24849      6.50334        -0.007983      0.026673      0.023788
      0.29816     -4.01722      4.79065         0.009170     -0.042271     -0.011662
      1.06127     -2.83906      4.77264         0.040528     -0.062697     -0.025754
      0.37816     -2.01284      5.04919         0.014540     -0.006995     -0.021139
      1.47420     -2.66512      3.75930         0.021297     -0.025282     -0.003740
      1.84883     -2.88494      5.54467         0.001377     -0.012632      0.002771
     -5.02931     -1.74327      9.72626        -0.008918      0.030218      0.009083
     -4.20804     -3.36977      7.79746        -0.004892      0.012739      0.022652
     -3.34313     -0.85571      7.87756        -0.005722      0.008856      0.003612
     -1.75354      0.13010      9.79186        -0.002610     -0.003463      0.001018
     -1.73706      1.35300      2.42378         0.005756      0.012949     -0.004216
     -1.72833      1.13362      7.35485        -0.008195      0.005962      0.004326
     -1.01737      1.87815      4.89590         0.041747     -0.030939      0.002666
     -0.80669      3.52098      6.96251        -0.010515     -0.000188     -0.012870
     -0.74476     -1.34192      7.77958        -0.004386      0.001400     -0.002191
     -0.52445     -1.04397     11.89918         0.000468     -0.001502     -0.003957
     -4.36623      1.96136      9.66772        -0.018665     -0.033692      0.010082
      0.73795     -3.48932      7.67328         0.005560      0.001798     -0.002888
      0.84348      5.57255      6.66269        -0.005641      0.007363      0.011080
      0.78015      1.11693      3.01932         0.007946      0.011622     -0.042913
      0.88043     -1.86483      9.82588         0.004975      0.007867     -0.007930
      0.87899      1.44471      6.75178         0.002687      0.014284      0.058055
      1.45740     -4.92779      9.80033        -0.033180     -0.019121     -0.002794
      1.92181     -1.15848      7.50344        -0.003168     -0.003343     -0.015361
      1.96010     -0.39028      4.86801        -0.023562      0.029728      0.005556
     -2.07729      1.06756     12.21432         0.012663      0.006254     -0.003347
     -5.85223     -1.32129      7.24122        -0.000517      0.011543     -0.000168
     -1.75998      5.92602      7.21327        -0.010939     -0.024960      0.027849
     -0.58845     -5.66054      8.19303        -0.002719     -0.004279     -0.049886
      3.70107      0.90735      6.66576        -0.005609      0.010909      0.041413
      4.55162      3.39860      6.98901         0.009696      0.009235     -0.005410
     -4.60738     -1.83380      8.15665        -0.012966      0.024368      0.018105
     -1.87268     -0.24814      8.20065        -0.004955      0.002180     -0.000028
     -1.86684     -0.30634     11.36417         0.000776     -0.000046      0.003716
     -0.67259      5.03819      6.39852        -0.009324      0.009786      0.012814
     -0.60090      1.96060      6.48007         0.009304     -0.006372      0.018662
     -0.55368      1.96726      3.33697         0.019700      0.004660     -0.008427
      0.73245     -1.93070      8.21536        -0.002491      0.004784     -0.015136
      0.76025     -1.93795     11.43464         0.009449      0.013289     -0.013925
      0.87905     -4.99646      8.29191        -0.009844     -0.003719     -0.023058
      2.08926      0.25095      3.40880        -0.012750      0.007415     -0.011651
      4.92813      1.87978      6.47209        -0.008089      0.005619      0.011201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49607900 eV

  ML energy  without entropy=     -320.49607900  ML energy(sigma->0) =     -320.49607900

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.84601831 E(eV): -.32049608E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      534  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62825   -12.38898   -14.33593     1.78206    -1.40457    -0.28434
  in kB     -27.13833   -24.67053   -28.54754     3.54867    -2.79695    -0.56621
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.138     -24.670     -28.547       3.549      -2.797      -0.566
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12676      0.24859      6.50343        -0.008009      0.026332      0.023568
      0.29823     -4.01757      4.79055         0.009435     -0.041864     -0.011634
      1.06160     -2.83958      4.77243         0.040659     -0.062235     -0.025682
      0.37863     -2.01307      5.04849         0.014543     -0.006935     -0.021059
      1.47490     -2.66596      3.75918         0.021246     -0.025151     -0.003744
      1.84887     -2.88536      5.54476         0.001459     -0.012503      0.002729
     -5.02937     -1.74308      9.72631        -0.008906      0.030164      0.008997
     -4.20807     -3.36969      7.79760        -0.004880      0.012680      0.022639
     -3.34317     -0.85565      7.87758        -0.005694      0.008825      0.003551
     -1.75355      0.13008      9.79186        -0.002674     -0.003406      0.001023
     -1.73702      1.35308      2.42375         0.005657      0.012918     -0.004150
     -1.72838      1.13366      7.35488        -0.008133      0.005940      0.004308
     -1.01711      1.87796      4.89591         0.041547     -0.030894      0.002665
     -0.80676      3.52098      6.96244        -0.010335     -0.000196     -0.012925
     -0.74478     -1.34191      7.77957        -0.004353      0.001422     -0.002132
     -0.52445     -1.04398     11.89916         0.000435     -0.001483     -0.003957
     -4.36635      1.96114      9.66779        -0.018404     -0.033054      0.009889
      0.73798     -3.48931      7.67326         0.005355      0.001721     -0.002776
      0.84344      5.57259      6.66275        -0.005635      0.007343      0.011047
      0.78020      1.11700      3.01906         0.007884      0.011554     -0.042662
      0.88046     -1.86478      9.82583         0.004985      0.007867     -0.007871
      0.87901      1.44480      6.75214         0.002674      0.014102      0.057768
      1.45720     -4.92790      9.80031        -0.032946     -0.019054     -0.002739
      1.92179     -1.15850      7.50334        -0.003121     -0.003396     -0.015236
      1.95995     -0.39009      4.86804        -0.023600      0.029466      0.005508
     -2.07721      1.06760     12.21430         0.012525      0.006217     -0.003303
     -5.85223     -1.32122      7.24121        -0.000530      0.011511     -0.000184
     -1.76005      5.92586      7.21345        -0.010934     -0.024795      0.027576
     -0.58847     -5.66056      8.19271        -0.002667     -0.004502     -0.049287
      3.70103      0.90742      6.66602        -0.005650      0.010839      0.041063
      4.55168      3.39865      6.98897         0.009603      0.009193     -0.005413
     -4.60743     -1.83371      8.15672        -0.012925      0.024309      0.017970
     -1.87270     -0.24814      8.20065        -0.004952      0.002193     -0.000012
     -1.86683     -0.30634     11.36418         0.000708     -0.000008      0.003712
     -0.67263      5.03823      6.39857        -0.009273      0.009776      0.012628
     -0.60087      1.96057      6.48014         0.009332     -0.006434      0.018533
     -0.55361      1.96727      3.33694         0.019548      0.004618     -0.008347
      0.73244     -1.93068      8.21531        -0.002501      0.004696     -0.014998
      0.76029     -1.93790     11.43459         0.009368      0.013246     -0.013848
      0.87902     -4.99647      8.29182        -0.009882     -0.003816     -0.022776
      2.08922      0.25098      3.40875        -0.012813      0.007213     -0.011569
      4.92810      1.87980      6.47213        -0.008146      0.005576      0.011132
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49637292 eV

  ML energy  without entropy=     -320.49637292  ML energy(sigma->0) =     -320.49637292

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.84793754 E(eV): -.32049637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      535  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62598   -12.39110   -14.33790     1.77797    -1.40420    -0.28568
  in kB     -27.13380   -24.67476   -28.55147     3.54053    -2.79623    -0.56889
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.134     -24.675     -28.551       3.540      -2.796      -0.569
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12673      0.24869      6.50352        -0.008033      0.025994      0.023351
      0.29831     -4.01792      4.79046         0.009693     -0.041459     -0.011606
      1.06194     -2.84010      4.77221         0.040787     -0.061777     -0.025609
      0.37911     -2.01330      5.04779         0.014548     -0.006874     -0.020979
      1.47560     -2.66680      3.75906         0.021196     -0.025021     -0.003748
      1.84891     -2.88578      5.54485         0.001540     -0.012377      0.002688
     -5.02942     -1.74289      9.72637        -0.008893      0.030110      0.008911
     -4.20810     -3.36961      7.79774        -0.004869      0.012620      0.022625
     -3.34320     -0.85560      7.87760        -0.005667      0.008794      0.003489
     -1.75357      0.13006      9.79187        -0.002738     -0.003350      0.001027
     -1.73698      1.35316      2.42373         0.005558      0.012887     -0.004083
     -1.72843      1.13370      7.35490        -0.008072      0.005919      0.004290
     -1.01685      1.87777      4.89593         0.041347     -0.030848      0.002663
     -0.80682      3.52098      6.96236        -0.010157     -0.000203     -0.012979
     -0.74481     -1.34191      7.77955        -0.004319      0.001445     -0.002073
     -0.52444     -1.04399     11.89914         0.000403     -0.001463     -0.003956
     -4.36646      1.96093      9.66785        -0.018144     -0.032423      0.009697
      0.73802     -3.48929      7.67324         0.005151      0.001645     -0.002666
      0.84341      5.57264      6.66282        -0.005629      0.007324      0.011014
      0.78025      1.11707      3.01879         0.007823      0.011487     -0.042413
      0.88049     -1.86474      9.82578         0.004996      0.007866     -0.007813
      0.87902      1.44489      6.75250         0.002661      0.013920      0.057481
      1.45699     -4.92802      9.80030        -0.032712     -0.018985     -0.002685
      1.92177     -1.15852      7.50325        -0.003075     -0.003450     -0.015115
      1.95981     -0.38991      4.86808        -0.023641      0.029214      0.005471
     -2.07713      1.06764     12.21428         0.012388      0.006180     -0.003260
     -5.85224     -1.32115      7.24121        -0.000544      0.011478     -0.000199
     -1.76011      5.92571      7.21362        -0.010929     -0.024632      0.027307
     -0.58849     -5.66059      8.19240        -0.002615     -0.004721     -0.048694
      3.70100      0.90749      6.66627        -0.005690      0.010770      0.040715
      4.55174      3.39871      6.98894         0.009510      0.009151     -0.005416
     -4.60747     -1.83363      8.15678        -0.012882      0.024250      0.017835
     -1.87272     -0.24813      8.20065        -0.004949      0.002207      0.000005
     -1.86683     -0.30634     11.36420         0.000641      0.000030      0.003706
     -0.67266      5.03826      6.39861        -0.009224      0.009766      0.012443
     -0.60083      1.96055      6.48021         0.009359     -0.006494      0.018405
     -0.55354      1.96729      3.33691         0.019398      0.004570     -0.008277
      0.73244     -1.93066      8.21525        -0.002511      0.004608     -0.014862
      0.76032     -1.93786     11.43455         0.009286      0.013203     -0.013770
      0.87898     -4.99649      8.29174        -0.009918     -0.003911     -0.022496
      2.08917      0.25101      3.40871        -0.012875      0.007015     -0.011486
      4.92807      1.87982      6.47217        -0.008202      0.005534      0.011064
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49666456 eV

  ML energy  without entropy=     -320.49666456  ML energy(sigma->0) =     -320.49666456

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.84985469 E(eV): -.32049666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      536  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62372   -12.39324   -14.33994     1.77391    -1.40388    -0.28700
  in kB     -27.12930   -24.67902   -28.55553     3.53245    -2.79559    -0.57152
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.129     -24.679     -28.555       3.532      -2.796      -0.572
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12670      0.24879      6.50360        -0.008055      0.025660      0.023137
      0.29838     -4.01827      4.79036         0.009946     -0.041055     -0.011577
      1.06227     -2.84061      4.77200         0.040915     -0.061324     -0.025534
      0.37959     -2.01353      5.04709         0.014556     -0.006811     -0.020905
     -2.49826      4.21626      8.66019         0.021147     -0.024893     -0.003751
      1.84896     -2.88620      5.54494         0.001620     -0.012254      0.002647
     -5.02948     -1.74270      9.72643        -0.008879      0.030056      0.008825
     -4.20813     -3.36953      7.79788        -0.004858      0.012560      0.022610
     -3.34324     -0.85554      7.87762        -0.005639      0.008763      0.003428
     -1.75359      0.13004      9.79187        -0.002803     -0.003295      0.001034
     -1.73695      1.35324      2.42370         0.005459      0.012855     -0.004015
     -1.72848      1.13373      7.35493        -0.008012      0.005899      0.004274
     -1.01660      1.87757      4.89595         0.041147     -0.030801      0.002661
     -0.80689      3.52098      6.96228        -0.009981     -0.000210     -0.013033
     -0.74484     -1.34190      7.77954        -0.004286      0.001468     -0.002014
     -0.52444     -1.04400     11.89911         0.000371     -0.001443     -0.003956
     -4.36658      1.96072      9.66791        -0.017885     -0.031800      0.009506
      0.73805     -3.48928      7.67322         0.004948      0.001570     -0.002557
      0.84337      5.57268      6.66289        -0.005622      0.007304      0.010980
      0.78030      1.11715      3.01852         0.007762      0.011420     -0.042168
      0.88052     -1.86469      9.82573         0.005005      0.007865     -0.007755
      0.87904      1.44498      6.75286         0.002648      0.013740      0.057196
      1.45678     -4.92814      9.80028        -0.032477     -0.018916     -0.002631
      1.92175     -1.15854      7.50315        -0.003029     -0.003506     -0.014996
      1.95966     -0.38972      4.86811        -0.023678      0.028958      0.005423
     -2.07705      1.06768     12.21426         0.012253      0.006145     -0.003217
     -5.85224     -1.32108      7.24121        -0.000557      0.011444     -0.000215
     -1.76018      5.92555      7.21379        -0.010923     -0.024470      0.027042
     -0.58850     -5.66061      8.19209        -0.002564     -0.004936     -0.048108
      3.70096      0.90755      6.66653        -0.005727      0.010699      0.040369
      4.55180      3.39877      6.98891         0.009416      0.009110     -0.005414
     -4.60752     -1.83354      8.15684        -0.012840      0.024190      0.017701
     -1.87273     -0.24812      8.20065        -0.004946      0.002222      0.000021
     -1.86683     -0.30634     11.36421         0.000574      0.000068      0.003701
     -0.67269      5.03830      6.39866        -0.009175      0.009756      0.012260
     -0.60080      1.96053      6.48027         0.009384     -0.006554      0.018277
     -0.55347      1.96731      3.33688         0.019247      0.004528     -0.008198
      0.73243     -1.93064      8.21520        -0.002522      0.004521     -0.014728
      0.76035     -1.93781     11.43450         0.009204      0.013160     -0.013693
      0.87895     -4.99650      8.29166        -0.009952     -0.004003     -0.022217
      2.08913      0.25103      3.40867        -0.012936      0.006821     -0.011404
      4.92804      1.87984      6.47221        -0.008256      0.005493      0.010996
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49695394 eV

  ML energy  without entropy=     -320.49695394  ML energy(sigma->0) =     -320.49695394

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.85176979 E(eV): -.32049695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      537  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62145   -12.39536   -14.34191     1.76989    -1.40356    -0.28834
  in kB     -27.12478   -24.68323   -28.55946     3.52443    -2.79495    -0.57419
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.125     -24.683     -28.559       3.524      -2.795      -0.574
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12667      0.24888      6.50369        -0.008076      0.025329      0.022925
      0.29846     -4.01862      4.79026         0.010194     -0.040653     -0.011547
      1.06261     -2.84113      4.77179         0.041041     -0.060876     -0.025459
      0.38008     -2.01376      5.04639         0.014564     -0.006748     -0.020825
     -2.49755      4.21543      8.66006         0.021098     -0.024767     -0.003754
      1.84901     -2.88661      5.54504         0.001700     -0.012133      0.002607
     -5.02953     -1.74252      9.72648        -0.008865      0.030002      0.008740
     -4.20816     -3.36945      7.79802        -0.004847      0.012500      0.022593
     -3.34327     -0.85549      7.87765        -0.005611      0.008731      0.003366
     -1.75360      0.13001      9.79188        -0.002866     -0.003240      0.001038
     -1.73691      1.35332      2.42367         0.005361      0.012821     -0.003948
     -1.72853      1.13377      7.35496        -0.007952      0.005880      0.004258
     -1.01634      1.87738      4.89596         0.040946     -0.030754      0.002659
     -0.80695      3.52098      6.96220        -0.009807     -0.000216     -0.013086
     -0.74487     -1.34189      7.77953        -0.004252      0.001490     -0.001956
     -0.52444     -1.04401     11.89909         0.000339     -0.001423     -0.003955
     -4.36669      1.96052      9.66797        -0.017627     -0.031185      0.009316
      0.73809     -3.48927      7.67321         0.004746      0.001495     -0.002450
      0.84334      5.57273      6.66296        -0.005616      0.007285      0.010945
      0.78035      1.11722      3.01826         0.007702      0.011354     -0.041925
      0.88055     -1.86464      9.82569         0.005015      0.007863     -0.007697
      0.87906      1.44506      6.75322         0.002634      0.013560      0.056911
      1.45658     -4.92826      9.80026        -0.032242     -0.018845     -0.002577
      1.92174     -1.15856      7.50306        -0.002985     -0.003564     -0.014881
      1.95951     -0.38954      4.86814        -0.023714      0.028707      0.005375
     -2.07697      1.06772     12.21424         0.012118      0.006109     -0.003175
     -5.85224     -1.32101      7.24121        -0.000571      0.011408     -0.000230
     -1.76025      5.92540      7.21397        -0.010917     -0.024311      0.026781
     -0.58852     -5.66064      8.19179        -0.002513     -0.005147     -0.047527
      3.70093      0.90762      6.66678        -0.005763      0.010629      0.040025
      4.55186      3.39883      6.98887         0.009322      0.009068     -0.005416
     -4.60756     -1.83345      8.15691        -0.012796      0.024128      0.017568
     -1.87275     -0.24811      8.20065        -0.004942      0.002236      0.000037
     -1.86682     -0.30634     11.36422         0.000507      0.000106      0.003695
     -0.67272      5.03833      6.39870        -0.009128      0.009746      0.012079
     -0.60077      1.96051      6.48034         0.009409     -0.006612      0.018150
     -0.55340      1.96732      3.33685         0.019096      0.004486     -0.008118
      0.73242     -1.93063      8.21515        -0.002533      0.004434     -0.014594
      0.76039     -1.93776     11.43445         0.009121      0.013117     -0.013616
      0.87891     -4.99651      8.29158        -0.009984     -0.004094     -0.021941
      2.08908      0.25106      3.40863        -0.012995      0.006631     -0.011322
      4.92801      1.87986      6.47225        -0.008308      0.005452      0.010929
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49724110 eV

  ML energy  without entropy=     -320.49724110  ML energy(sigma->0) =     -320.49724110

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.85368290 E(eV): -.32049724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      538  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61917   -12.39745   -14.34386     1.76589    -1.40324    -0.28969
  in kB     -27.12025   -24.68740   -28.56333     3.51647    -2.79432    -0.57687
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.120     -24.687     -28.563       3.516      -2.794      -0.577
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12664      0.24898      6.50378        -0.008096      0.025001      0.022717
      0.29854     -4.01896      4.79017         0.010435     -0.040254     -0.011516
      1.06295     -2.84164      4.77158         0.041165     -0.060432     -0.025382
      0.38056     -2.01399      5.04569         0.014572     -0.006684     -0.020745
     -2.49684      4.21459      8.65994         0.021051     -0.024643     -0.003756
      1.84906     -2.88702      5.54512         0.001778     -0.012014      0.002568
     -5.02959     -1.74233      9.72654        -0.008850      0.029947      0.008655
     -4.20819     -3.36937      7.79816        -0.004837      0.012439      0.022575
     -3.34331     -0.85543      7.87767        -0.005582      0.008699      0.003304
     -1.75362      0.12999      9.79189        -0.002927     -0.003184      0.001042
     -1.73688      1.35340      2.42365         0.005262      0.012786     -0.003879
     -1.72858      1.13381      7.35498        -0.007892      0.005862      0.004243
     -1.01608      1.87719      4.89598         0.040746     -0.030706      0.002657
     -0.80702      3.52098      6.96211        -0.009635     -0.000223     -0.013139
     -0.74489     -1.34188      7.77951        -0.004219      0.001514     -0.001898
     -0.52443     -1.04401     11.89906         0.000308     -0.001402     -0.003953
     -4.36681      1.96031      9.66803        -0.017370     -0.030577      0.009128
      0.73812     -3.48926      7.67319         0.004545      0.001421     -0.002343
      0.84330      5.57277      6.66303        -0.005610      0.007265      0.010909
      0.78040      1.11729      3.01799         0.007642      0.011289     -0.041685
      0.88058     -1.86459      9.82564         0.005024      0.007860     -0.007640
      0.87907      1.44515      6.75358         0.002620      0.013381      0.056628
      1.45637     -4.92838      9.80025        -0.032007     -0.018773     -0.002523
      1.92172     -1.15859      7.50296        -0.002941     -0.003623     -0.014770
      1.95937     -0.38936      4.86818        -0.023750      0.028458      0.005327
     -2.07690      1.06776     12.21421         0.011985      0.006075     -0.003133
     -5.85225     -1.32093      7.24121        -0.000585      0.011372     -0.000245
     -1.76032      5.92525      7.21414        -0.010909     -0.024153      0.026524
     -0.58854     -5.66067      8.19148        -0.002463     -0.005354     -0.046952
      3.70089      0.90769      6.66704        -0.005798      0.010559      0.039682
      4.55192      3.39888      6.98884         0.009227      0.009025     -0.005417
     -4.60761     -1.83337      8.15697        -0.012752      0.024066      0.017434
     -1.87277     -0.24811      8.20065        -0.004938      0.002252      0.000052
     -1.86682     -0.30634     11.36424         0.000440      0.000144      0.003689
     -0.67276      5.03837      6.39875        -0.009081      0.009737      0.011900
     -0.60073      1.96048      6.48040         0.009432     -0.006670      0.018023
     -0.55333      1.96734      3.33682         0.018945      0.004444     -0.008039
      0.73241     -1.93061      8.21509        -0.002544      0.004348     -0.014462
      0.76042     -1.93772     11.43440         0.009038      0.013073     -0.013539
      0.87888     -4.99653      8.29150        -0.010015     -0.004182     -0.021666
      2.08903      0.25108      3.40859        -0.013053      0.006445     -0.011240
      4.92798      1.87988      6.47229        -0.008358      0.005412      0.010862
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49752605 eV

  ML energy  without entropy=     -320.49752605  ML energy(sigma->0) =     -320.49752605

      MLFF:  cpu time      0.0101: real time      0.0134
     LOOP+:  cpu time      0.0101: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.85559402 E(eV): -.32049753E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      539  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61690   -12.39952   -14.34577     1.76192    -1.40292    -0.29104
  in kB     -27.11572   -24.69152   -28.56714     3.50857    -2.79368    -0.57956
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.116     -24.691     -28.567       3.508      -2.794      -0.580
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12661      0.24907      6.50386        -0.008114      0.024676      0.022511
      0.29863     -4.01931      4.79007         0.010672     -0.039856     -0.011485
      1.06329     -2.84215      4.77136         0.041288     -0.059992     -0.025304
      0.38105     -2.01422      5.04499         0.014582     -0.006620     -0.020665
     -2.49614      4.21376      8.65981         0.021005     -0.024521     -0.003757
      1.84911     -2.88743      5.54521         0.001856     -0.011899      0.002530
     -5.02964     -1.74214      9.72659        -0.008835      0.029892      0.008571
     -4.20822     -3.36929      7.79831        -0.004827      0.012378      0.022556
     -3.34335     -0.85538      7.87769        -0.005554      0.008667      0.003242
     -1.75364      0.12997      9.79189        -0.002988     -0.003129      0.001046
     -1.73684      1.35348      2.42362         0.005164      0.012751     -0.003811
     -1.72863      1.13385      7.35501        -0.007833      0.005845      0.004230
     -1.01582      1.87700      4.89600         0.040545     -0.030659      0.002655
     -0.80708      3.52097      6.96203        -0.009465     -0.000229     -0.013191
     -0.74492     -1.34187      7.77950        -0.004186      0.001537     -0.001840
     -0.52443     -1.04402     11.89904         0.000276     -0.001381     -0.003952
     -4.36692      1.96012      9.66809        -0.017114     -0.029976      0.008941
      0.73815     -3.48925      7.67317         0.004345      0.001348     -0.002238
      0.84327      5.57282      6.66310        -0.005604      0.007246      0.010872
      0.78045      1.11736      3.01773         0.007582      0.011225     -0.041448
      0.88061     -1.86454      9.82559         0.005032      0.007856     -0.007583
      0.87909      1.44524      6.75394         0.002605      0.013203      0.056346
      1.45617     -4.92850      9.80023        -0.031773     -0.018699     -0.002470
      1.92170     -1.15861      7.50287        -0.002898     -0.003683     -0.014661
      1.95922     -0.38918      4.86821        -0.023785      0.028214      0.005281
     -2.07682      1.06779     12.21419         0.011852      0.006041     -0.003092
     -5.85225     -1.32086      7.24121        -0.000599      0.011335     -0.000260
     -1.76039      5.92509      7.21431        -0.010901     -0.023996      0.026272
     -0.58855     -5.66070      8.19118        -0.002413     -0.005556     -0.046383
      3.70086      0.90776      6.66729        -0.005831      0.010488      0.039342
      4.55198      3.39894      6.98881         0.009131      0.008983     -0.005417
     -4.60766     -1.83328      8.15703        -0.012708      0.024003      0.017301
     -1.87279     -0.24810      8.20065        -0.004935      0.002267      0.000068
     -1.86682     -0.30634     11.36425         0.000374      0.000182      0.003682
     -0.67279      5.03840      6.39879        -0.009036      0.009728      0.011723
     -0.60070      1.96046      6.48047         0.009454     -0.006726      0.017897
     -0.55326      1.96735      3.33679         0.018794      0.004402     -0.007960
      0.73240     -1.93060      8.21504        -0.002555      0.004262     -0.014332
      0.76045     -1.93767     11.43435         0.008954      0.013029     -0.013463
      0.87884     -4.99654      8.29142        -0.010043     -0.004269     -0.021393
      2.08899      0.25111      3.40855        -0.013110      0.006263     -0.011159
      4.92796      1.87990      6.47232        -0.008406      0.005372      0.010796
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49780883 eV

  ML energy  without entropy=     -320.49780883  ML energy(sigma->0) =     -320.49780883

      MLFF:  cpu time      0.0100: real time      0.0140
     LOOP+:  cpu time      0.0100: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.85750319 E(eV): -.32049781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      540  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61462   -12.40157   -14.34765     1.75798    -1.40261    -0.29240
  in kB     -27.11119   -24.69561   -28.57088     3.50072    -2.79306    -0.58226
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.111     -24.695     -28.571       3.501      -2.793      -0.582
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12658      0.24917      6.50395        -0.008130      0.024355      0.022308
      0.29871     -4.01965      4.78997         0.010903     -0.039460     -0.011453
      1.06364     -2.84267      4.77115         0.041410     -0.059556     -0.025225
      0.38154     -2.01444      5.04429         0.014594     -0.006555     -0.020586
     -2.49543      4.21293      8.65969         0.020960     -0.024400     -0.003758
      1.84917     -2.88784      5.54530         0.001933     -0.011785      0.002493
     -5.02970     -1.74195      9.72665        -0.008819      0.029837      0.008487
     -4.20825     -3.36922      7.79845        -0.004818      0.012317      0.022535
     -3.34338     -0.85532      7.87771        -0.005525      0.008634      0.003180
     -1.75366      0.12995      9.79190        -0.003048     -0.003075      0.001050
     -1.73681      1.35356      2.42360         0.005066      0.012714     -0.003742
     -1.72868      1.13388      7.35504        -0.007775      0.005829      0.004216
     -1.01556      1.87680      4.89601         0.040345     -0.030611      0.002654
     -0.80714      3.52097      6.96195        -0.009297     -0.000235     -0.013242
     -0.74495     -1.34186      7.77949        -0.004154      0.001560     -0.001783
     -0.52443     -1.04403     11.89901         0.000245     -0.001360     -0.003950
     -4.36703      1.95992      9.66815        -0.016860     -0.029383      0.008755
      0.73818     -3.48924      7.67316         0.004146      0.001276     -0.002134
      0.84323      5.57286      6.66317        -0.005597      0.007227      0.010835
      0.78049      1.11743      3.01747         0.007523      0.011161     -0.041213
      0.88065     -1.86449      9.82554         0.005040      0.007852     -0.007527
      0.87911      1.44532      6.75430         0.002590      0.013026      0.056065
      1.45597     -4.92861      9.80021        -0.031538     -0.018625     -0.002417
      1.92168     -1.15863      7.50277        -0.002855     -0.003745     -0.014556
      1.95907     -0.38900      4.86825        -0.023820      0.027972      0.005235
     -2.07674      1.06783     12.21417         0.011721      0.006008     -0.003052
     -5.85225     -1.32079      7.24121        -0.000613      0.011296     -0.000274
     -1.76046      5.92494      7.21447        -0.010893     -0.023841      0.026023
     -0.58857     -5.66073      8.19088        -0.002364     -0.005755     -0.045820
      3.70082      0.90782      6.66754        -0.005862      0.010417      0.039004
      4.55204      3.39900      6.98877         0.009035      0.008940     -0.005416
     -4.60770     -1.83319      8.15710        -0.012662      0.023938      0.017169
     -1.87280     -0.24809      8.20065        -0.004931      0.002284      0.000083
     -1.86682     -0.30634     11.36426         0.000308      0.000220      0.003675
     -0.67282      5.03844      6.39884        -0.008991      0.009720      0.011547
     -0.60067      1.96044      6.48053         0.009475     -0.006781      0.017772
     -0.55319      1.96737      3.33676         0.018644      0.004359     -0.007882
      0.73239     -1.93058      8.21499        -0.002567      0.004176     -0.014202
      0.76049     -1.93762     11.43430         0.008869      0.012986     -0.013386
      0.87881     -4.99656      8.29134        -0.010070     -0.004353     -0.021121
      2.08894      0.25113      3.40851        -0.013165      0.006085     -0.011078
      4.92793      1.87992      6.47236        -0.008453      0.005333      0.010731
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49808946 eV

  ML energy  without entropy=     -320.49808946  ML energy(sigma->0) =     -320.49808946

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.85941042 E(eV): -.32049809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      541  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61235   -12.40360   -14.34949     1.75407    -1.40230    -0.29375
  in kB     -27.10666   -24.69965   -28.57456     3.49292    -2.79244    -0.58496
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.107     -24.699     -28.574       3.493      -2.792      -0.585
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12655      0.24926      6.50403        -0.008146      0.024036      0.022108
      0.29880     -4.01999      4.78988         0.011130     -0.039067     -0.011421
      1.06398     -2.84317      4.77093         0.041529     -0.059125     -0.025145
      0.38203     -2.01467      5.04359         0.014607     -0.006491     -0.020507
     -2.49472      4.21210      8.65956         0.020915     -0.024280     -0.003759
      1.84923     -2.88824      5.54539         0.002010     -0.011675      0.002456
     -5.02976     -1.74176      9.72670        -0.008802      0.029781      0.008404
     -4.20828     -3.36914      7.79859        -0.004809      0.012256      0.022513
     -3.34342     -0.85527      7.87773        -0.005496      0.008600      0.003118
     -1.75367      0.12993      9.79191        -0.003107     -0.003020      0.001054
     -1.73678      1.35364      2.42357         0.004968      0.012677     -0.003672
     -1.72873      1.13392      7.35506        -0.007717      0.005813      0.004204
     -1.01531      1.87661      4.89603         0.040146     -0.030563      0.002652
     -0.80720      3.52097      6.96187        -0.009131     -0.000241     -0.013293
     -0.74497     -1.34185      7.77948        -0.004121      0.001584     -0.001726
     -0.52443     -1.04404     11.89899         0.000213     -0.001339     -0.003948
     -4.36714      1.95973      9.66821        -0.016607     -0.028796      0.008571
      0.73821     -3.48923      7.67314         0.003949      0.001204     -0.002031
      0.84320      5.57291      6.66324        -0.005591      0.007207      0.010797
      0.78054      1.11750      3.01720         0.007463      0.011099     -0.040981
      0.88068     -1.86444      9.82549         0.005047      0.007848     -0.007471
      0.87912      1.44541      6.75466         0.002574      0.012850      0.055785
      1.45577     -4.92873      9.80020        -0.031303     -0.018549     -0.002364
      1.92166     -1.15865      7.50268        -0.002814     -0.003808     -0.014454
      1.95892     -0.38882      4.86828        -0.023853      0.027734      0.005190
     -2.07667      1.06787     12.21416         0.011591      0.005975     -0.003012
     -5.85226     -1.32072      7.24121        -0.000627      0.011256     -0.000288
     -1.76053      5.92479      7.21464        -0.010883     -0.023688      0.025777
     -0.58858     -5.66077      8.19059        -0.002315     -0.005950     -0.045262
      3.70078      0.90789      6.66779        -0.005892      0.010346      0.038668
      4.55209      3.39905      6.98874         0.008939      0.008898     -0.005416
     -4.60775     -1.83311      8.15716        -0.012617      0.023873      0.017037
     -1.87282     -0.24808      8.20065        -0.004927      0.002300      0.000099
     -1.86682     -0.30634     11.36428         0.000242      0.000258      0.003667
     -0.67286      5.03847      6.39888        -0.008947      0.009711      0.011374
     -0.60063      1.96041      6.48060         0.009495     -0.006835      0.017647
     -0.55313      1.96739      3.33673         0.018495      0.004316     -0.007804
      0.73238     -1.93056      8.21494        -0.002579      0.004091     -0.014074
      0.76052     -1.93757     11.43425         0.008783      0.012942     -0.013311
      0.87877     -4.99657      8.29126        -0.010096     -0.004436     -0.020852
      2.08889      0.25116      3.40847        -0.013219      0.005911     -0.010998
      4.92790      1.87994      6.47240        -0.008498      0.005295      0.010666
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49836798 eV

  ML energy  without entropy=     -320.49836798  ML energy(sigma->0) =     -320.49836798

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.86131575 E(eV): -.32049837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      542  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61006   -12.40560   -14.35130     1.75016    -1.40198    -0.29513
  in kB     -27.10210   -24.70363   -28.57816     3.48515    -2.79180    -0.58769
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.79 kB
  Total+kin.   -27.102     -24.703     -28.578       3.485      -2.792      -0.588
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12652      0.24936      6.50412        -0.008159      0.023720      0.021910
      0.29889     -4.02032      4.78978         0.011352     -0.038676     -0.011388
      1.06433     -2.84368      4.77072         0.041647     -0.058697     -0.025064
      0.38252     -2.01489      5.04290         0.014622     -0.006426     -0.020429
     -2.49401      4.21127      8.65943         0.020870     -0.024162     -0.003759
      1.84930     -2.88865      5.54547         0.002085     -0.011566      0.002420
     -5.02981     -1.74157      9.72676        -0.008785      0.029726      0.008322
     -4.20831     -3.36906      7.79873        -0.004801      0.012194      0.022490
     -3.34345     -0.85521      7.87775        -0.005467      0.008567      0.003056
     -1.75369      0.12991      9.79191        -0.003166     -0.002966      0.001058
     -1.73674      1.35372      2.42355         0.004871      0.012638     -0.003602
     -1.72878      1.13396      7.35509        -0.007659      0.005799      0.004193
     -1.01505      1.87641      4.89605         0.039946     -0.030514      0.002651
     -0.80726      3.52097      6.96178        -0.008967     -0.000247     -0.013342
     -0.74500     -1.34184      7.77947        -0.004089      0.001608     -0.001669
     -0.52443     -1.04405     11.89896         0.000182     -0.001317     -0.003946
     -4.36725      1.95954      9.66827        -0.016355     -0.028217      0.008389
      0.73824     -3.48923      7.67313         0.003752      0.001134     -0.001930
      0.84316      5.57296      6.66330        -0.005585      0.007188      0.010758
      0.78059      1.11758      3.01694         0.007404      0.011037     -0.040751
      0.88071     -1.86439      9.82544         0.005054      0.007842     -0.007416
      0.87914      1.44549      6.75501         0.002558      0.012675      0.055506
      1.45556     -4.92885      9.80018        -0.031069     -0.018472     -0.002312
      1.92164     -1.15868      7.50259        -0.002773     -0.003872     -0.014355
      1.95877     -0.38864      4.86831        -0.023887      0.027499      0.005146
     -2.07659      1.06791     12.21414         0.011462      0.005943     -0.002973
     -5.85226     -1.32065      7.24120        -0.000641      0.011215     -0.000302
     -1.76059      5.92463      7.21481        -0.010876     -0.023534      0.025538
     -0.58860     -5.66080      8.19029        -0.002264     -0.006144     -0.044712
      3.70075      0.90796      6.66804        -0.005920      0.010274      0.038334
      4.55215      3.39911      6.98870         0.008842      0.008855     -0.005414
     -4.60779     -1.83302      8.15722        -0.012571      0.023807      0.016905
     -1.87284     -0.24807      8.20066        -0.004923      0.002317      0.000113
     -1.86682     -0.30634     11.36429         0.000177      0.000297      0.003660
     -0.67289      5.03851      6.39892        -0.008903      0.009703      0.011202
     -0.60060      1.96039      6.48066         0.009513     -0.006889      0.017523
     -0.55306      1.96740      3.33670         0.018346      0.004272     -0.007727
      0.73237     -1.93055      8.21488        -0.002591      0.004006     -0.013947
      0.76055     -1.93753     11.43420         0.008697      0.012898     -0.013236
      0.87873     -4.99659      8.29119        -0.010119     -0.004516     -0.020584
      2.08885      0.25118      3.40843        -0.013272      0.005742     -0.010918
      4.92786      1.87996      6.47244        -0.008541      0.005257      0.010602
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49864441 eV

  ML energy  without entropy=     -320.49864441  ML energy(sigma->0) =     -320.49864441

      MLFF:  cpu time      0.0115: real time      0.0120
     LOOP+:  cpu time      0.0115: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.86321921 E(eV): -.32049864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      543  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60778   -12.40759   -14.35309     1.74630    -1.40167    -0.29649
  in kB     -27.09757   -24.70758   -28.58172     3.47746    -2.79119    -0.59041
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.097     -24.707     -28.582       3.477      -2.791      -0.590
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12649      0.24945      6.50420        -0.008172      0.023407      0.021714
      0.29898     -4.02066      4.78968         0.011569     -0.038287     -0.011354
      1.06468     -2.84418      4.77051         0.041764     -0.058274     -0.024982
      0.38302     -2.01511      5.04220         0.014638     -0.006360     -0.020351
     -2.49329      4.21044      8.65931         0.020827     -0.024045     -0.003758
      1.84936     -2.88905      5.54556         0.002160     -0.011460      0.002385
     -5.02987     -1.74138      9.72681        -0.008768      0.029670      0.008240
     -4.20834     -3.36898      7.79888        -0.004793      0.012132      0.022466
     -3.34349     -0.85516      7.87777        -0.005438      0.008533      0.002994
     -1.75371      0.12989      9.79192        -0.003224     -0.002912      0.001062
     -1.73671      1.35380      2.42353         0.004774      0.012599     -0.003532
     -1.72883      1.13399      7.35512        -0.007602      0.005785      0.004182
     -1.01479      1.87622      4.89606         0.039747     -0.030466      0.002650
     -0.80732      3.52097      6.96170        -0.008804     -0.000253     -0.013392
     -0.74503     -1.34183      7.77945        -0.004057      0.001632     -0.001613
     -0.52442     -1.04406     11.89894         0.000151     -0.001295     -0.003943
     -4.36735      1.95935      9.66832        -0.016105     -0.027644      0.008208
      0.73826     -3.48922      7.67312         0.003558      0.001064     -0.001830
      0.84313      5.57300      6.66337        -0.005578      0.007169      0.010719
      0.78064      1.11765      3.01668         0.007346      0.010976     -0.040524
      0.88074     -1.86434      9.82540         0.005061      0.007837     -0.007361
      0.87916      1.44557      6.75537         0.002542      0.012501      0.055229
      1.45536     -4.92897      9.80017        -0.030835     -0.018394     -0.002260
      1.92162     -1.15870      7.50250        -0.002733     -0.003937     -0.014259
      1.95862     -0.38846      4.86835        -0.023919      0.027268      0.005102
     -2.07652      1.06795     12.21412         0.011334      0.005911     -0.002934
     -5.85226     -1.32058      7.24120        -0.000655      0.011173     -0.000315
     -1.76066      5.92448      7.21497        -0.010865     -0.023384      0.025300
     -0.58862     -5.66084      8.19000        -0.002216     -0.006331     -0.044165
      3.70071      0.90802      6.66829        -0.005947      0.010202      0.038001
      4.55221      3.39917      6.98867         0.008745      0.008813     -0.005412
     -4.60784     -1.83293      8.15728        -0.012525      0.023741      0.016774
     -1.87286     -0.24807      8.20066        -0.004919      0.002334      0.000128
     -1.86681     -0.30634     11.36430         0.000111      0.000335      0.003652
     -0.67292      5.03854      6.39896        -0.008861      0.009696      0.011032
     -0.60056      1.96036      6.48073         0.009531     -0.006941      0.017399
     -0.55299      1.96742      3.33667         0.018198      0.004228     -0.007651
      0.73236     -1.93053      8.21483        -0.002604      0.003922     -0.013821
      0.76058     -1.93748     11.43415         0.008611      0.012854     -0.013161
      0.87870     -4.99660      8.29111        -0.010142     -0.004594     -0.020318
      2.08880      0.25120      3.40839        -0.013324      0.005576     -0.010839
      4.92783      1.87998      6.47248        -0.008582      0.005220      0.010538
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49891878 eV

  ML energy  without entropy=     -320.49891878  ML energy(sigma->0) =     -320.49891878

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.86512083 E(eV): -.32049892E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      544  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60551   -12.40955   -14.35484     1.74246    -1.40137    -0.29786
  in kB     -27.09304   -24.71149   -28.58521     3.46982    -2.79058    -0.59313
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.093     -24.711     -28.585       3.470      -2.791      -0.593
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12646      0.24954      6.50429        -0.008183      0.023097      0.021521
      0.29908     -4.02099      4.78959         0.011781     -0.037900     -0.011320
      1.06504     -2.84469      4.77029         0.041880     -0.057856     -0.024899
      0.38352     -2.01534      5.04150         0.014655     -0.006294     -0.020273
     -2.49258      4.20961      8.65918         0.020784     -0.023929     -0.003757
      1.84943     -2.88944      5.54564         0.002234     -0.011357      0.002351
     -5.02992     -1.74119      9.72687        -0.008750      0.029614      0.008158
     -4.20837     -3.36890      7.79902        -0.004786      0.012070      0.022441
     -3.34352     -0.85510      7.87779        -0.005408      0.008498      0.002931
     -1.75373      0.12987      9.79193        -0.003281     -0.002859      0.001065
     -1.73668      1.35388      2.42350         0.004677      0.012559     -0.003462
     -1.72888      1.13403      7.35515        -0.007546      0.005772      0.004172
     -1.01454      1.87602      4.89608         0.039548     -0.030417      0.002649
     -0.80738      3.52097      6.96161        -0.008644     -0.000258     -0.013440
     -0.74505     -1.34182      7.77944        -0.004025      0.001656     -0.001557
     -0.52442     -1.04407     11.89891         0.000120     -0.001272     -0.003941
     -4.36746      1.95917      9.66838        -0.015856     -0.027078      0.008028
      0.73829     -3.48921      7.67310         0.003364      0.000995     -0.001731
      0.84309      5.57305      6.66344        -0.005572      0.007150      0.010679
      0.78069      1.11772      3.01642         0.007287      0.010916     -0.040300
      0.88077     -1.86429      9.82535         0.005067      0.007830     -0.007307
      0.87917      1.44566      6.75573         0.002525      0.012328      0.054952
      1.45516     -4.92909      9.80015        -0.030601     -0.018316     -0.002209
      1.92161     -1.15873      7.50240        -0.002693     -0.004003     -0.014165
      1.95846     -0.38828      4.86838        -0.023951      0.027040      0.005060
     -2.07644      1.06799     12.21410         0.011208      0.005880     -0.002895
     -5.85227     -1.32050      7.24120        -0.000668      0.011130     -0.000328
     -1.76073      5.92433      7.21514        -0.010853     -0.023236      0.025065
     -0.58863     -5.66088      8.18971        -0.002168     -0.006514     -0.043624
      3.70067      0.90809      6.66854        -0.005972      0.010131      0.037671
      4.55227      3.39923      6.98863         0.008648      0.008770     -0.005410
     -4.60789     -1.83285      8.15735        -0.012478      0.023673      0.016644
     -1.87288     -0.24806      8.20066        -0.004915      0.002352      0.000143
     -1.86681     -0.30634     11.36432         0.000047      0.000374      0.003643
     -0.67295      5.03858      6.39900        -0.008820      0.009689      0.010864
     -0.60053      1.96034      6.48079         0.009547     -0.006992      0.017277
     -0.55292      1.96743      3.33665         0.018050      0.004184     -0.007574
      0.73235     -1.93052      8.21478        -0.002616      0.003838     -0.013696
      0.76061     -1.93743     11.43411         0.008524      0.012810     -0.013086
      0.87866     -4.99662      8.29103        -0.010162     -0.004671     -0.020054
      2.08875      0.25122      3.40835        -0.013374      0.005413     -0.010760
      4.92780      1.88000      6.47252        -0.008622      0.005183      0.010475
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49919112 eV

  ML energy  without entropy=     -320.49919112  ML energy(sigma->0) =     -320.49919112

      MLFF:  cpu time      0.0098: real time      0.0181
     LOOP+:  cpu time      0.0098: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.86702063 E(eV): -.32049919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      545  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60324   -12.41150   -14.35657     1.73865    -1.40106    -0.29923
  in kB     -27.08851   -24.71537   -28.58865     3.46223    -2.78998    -0.59586
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.088     -24.715     -28.589       3.462      -2.790      -0.596
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12643      0.24963      6.50437        -0.008194      0.022791      0.021330
      0.29917     -4.02132      4.78949         0.011989     -0.037515     -0.011285
      1.06539     -2.84519      4.77008         0.041995     -0.057442     -0.024815
      0.38402     -2.01555      5.04080         0.014673     -0.006228     -0.020196
     -2.49187      4.20879      8.65905         0.020742     -0.023815     -0.003755
      1.84950     -2.88984      5.54572         0.002307     -0.011255      0.002318
     -5.02998     -1.74100      9.72692        -0.008731      0.029558      0.008077
     -4.20840     -3.36882      7.79917        -0.004779      0.012008      0.022415
     -3.34356     -0.85505      7.87781        -0.005379      0.008463      0.002869
     -1.75375      0.12986      9.79193        -0.003338     -0.002806      0.001069
     -1.73665      1.35396      2.42348         0.004581      0.012518     -0.003391
     -1.72893      1.13407      7.35517        -0.007490      0.005760      0.004163
     -1.01428      1.87583      4.89610         0.039350     -0.030369      0.002648
     -0.80744      3.52097      6.96153        -0.008485     -0.000263     -0.013488
     -0.74508     -1.34181      7.77943        -0.003993      0.001680     -0.001502
     -0.52442     -1.04408     11.89889         0.000090     -0.001250     -0.003938
     -4.36756      1.95899      9.66843        -0.015609     -0.026518      0.007849
      0.73831     -3.48920      7.67309         0.003171      0.000926     -0.001633
      0.84305      5.57309      6.66351        -0.005565      0.007131      0.010639
      0.78073      1.11779      3.01615         0.007230      0.010857     -0.040078
      0.88081     -1.86424      9.82530         0.005073      0.007824     -0.007253
      0.87919      1.44574      6.75608         0.002508      0.012155      0.054677
      1.45496     -4.92921      9.80014        -0.030367     -0.018236     -0.002158
      1.92159     -1.15875      7.50231        -0.002654     -0.004070     -0.014075
      1.95831     -0.38811      4.86841        -0.023983      0.026814      0.005018
     -2.07637      1.06802     12.21408         0.011082      0.005849     -0.002857
     -5.85227     -1.32043      7.24120        -0.000682      0.011086     -0.000341
     -1.76080      5.92418      7.21530        -0.010841     -0.023090      0.024834
     -0.58864     -5.66092      8.18943        -0.002122     -0.006694     -0.043089
      3.70063      0.90815      6.66878        -0.005997      0.010059      0.037343
      4.55232      3.39928      6.98860         0.008550      0.008728     -0.005407
     -4.60793     -1.83276      8.15741        -0.012431      0.023605      0.016514
     -1.87289     -0.24805      8.20066        -0.004911      0.002370      0.000157
     -1.86681     -0.30634     11.36433        -0.000018      0.000412      0.003634
     -0.67299      5.03861      6.39904        -0.008779      0.009682      0.010697
     -0.60049      1.96031      6.48086         0.009563     -0.007042      0.017156
     -0.55286      1.96745      3.33662         0.017903      0.004139     -0.007499
      0.73234     -1.93050      8.21473        -0.002629      0.003755     -0.013573
      0.76065     -1.93739     11.43406         0.008436      0.012766     -0.013012
      0.87862     -4.99663      8.29096        -0.010181     -0.004745     -0.019792
      2.08870      0.25124      3.40831        -0.013423      0.005255     -0.010681
      4.92777      1.88002      6.47256        -0.008661      0.005147      0.010412
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49946146 eV

  ML energy  without entropy=     -320.49946146  ML energy(sigma->0) =     -320.49946146

      MLFF:  cpu time      0.0099: real time      0.0192
     LOOP+:  cpu time      0.0099: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.86891863 E(eV): -.32049946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      546  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60096   -12.41342   -14.35826     1.73487    -1.40076    -0.30060
  in kB     -27.08399   -24.71920   -28.59202     3.45469    -2.78938    -0.59860
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.084     -24.719     -28.592       3.455      -2.789      -0.599
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12639      0.24972      6.50445        -0.008203      0.022487      0.021142
      0.29927     -4.02165      4.78939         0.012192     -0.037133     -0.011250
      1.06575     -2.84569      4.76987         0.042109     -0.057032     -0.024730
      0.38452     -2.01577      5.04010         0.014692     -0.006161     -0.020118
     -2.49115      4.20796      8.65892         0.020700     -0.023702     -0.003753
      1.84958     -2.89023      5.54580         0.002380     -0.011156      0.002285
     -5.03004     -1.74081      9.72697        -0.008712      0.029501      0.007996
     -4.20843     -3.36875      7.79931        -0.004772      0.011945      0.022388
     -3.34359     -0.85499      7.87783        -0.005349      0.008428      0.002807
     -1.75377      0.12984      9.79194        -0.003394     -0.002753      0.001072
     -1.73662      1.35404      2.42346         0.004485      0.012477     -0.003319
     -1.72898      1.13411      7.35520        -0.007435      0.005748      0.004155
     -1.01402      1.87563      4.89611         0.039152     -0.030320      0.002647
     -0.80749      3.52096      6.96144        -0.008329     -0.000268     -0.013536
     -0.74510     -1.34180      7.77942        -0.003962      0.001705     -0.001447
     -0.52442     -1.04408     11.89886         0.000059     -0.001227     -0.003935
     -4.36767      1.95881      9.66848        -0.015364     -0.025965      0.007673
      0.73833     -3.48920      7.67308         0.002980      0.000859     -0.001537
      0.84302      5.57314      6.66358        -0.005559      0.007112      0.010598
      0.78078      1.11786      3.01589         0.007172      0.010798     -0.039858
      0.88084     -1.86419      9.82525         0.005078      0.007817     -0.007199
      0.87920      1.44582      6.75644         0.002491      0.011984      0.054403
      1.45477     -4.92933      9.80012        -0.030133     -0.018155     -0.002107
      1.92157     -1.15878      7.50222        -0.002616     -0.004138     -0.013987
      1.95816     -0.38793      4.86844        -0.024014      0.026592      0.004976
     -2.07630      1.06806     12.21406         0.010958      0.005819     -0.002820
     -5.85228     -1.32036      7.24120        -0.000696      0.011041     -0.000354
     -1.76087      5.92403      7.21546        -0.010828     -0.022944      0.024606
     -0.58866     -5.66096      8.18914        -0.002075     -0.006870     -0.042559
      3.70059      0.90822      6.66903        -0.006019      0.009986      0.037016
      4.55238      3.39934      6.98856         0.008451      0.008686     -0.005404
     -4.60798     -1.83267      8.15747        -0.012383      0.023535      0.016384
     -1.87291     -0.24804      8.20066        -0.004907      0.002388      0.000171
     -1.86681     -0.30634     11.36434        -0.000082      0.000451      0.003625
     -0.67302      5.03865      6.39908        -0.008739      0.009675      0.010533
     -0.60046      1.96029      6.48092         0.009577     -0.007092      0.017035
     -0.55279      1.96746      3.33659         0.017756      0.004094     -0.007424
      0.73233     -1.93049      8.21468        -0.002643      0.003673     -0.013452
      0.76068     -1.93734     11.43401         0.008348      0.012721     -0.012938
      0.87859     -4.99665      8.29088        -0.010199     -0.004818     -0.019532
      2.08865      0.25126      3.40827        -0.013471      0.005100     -0.010603
      4.92774      1.88004      6.47260        -0.008698      0.005111      0.010350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49972981 eV

  ML energy  without entropy=     -320.49972981  ML energy(sigma->0) =     -320.49972981

      MLFF:  cpu time      0.0098: real time      0.0153
     LOOP+:  cpu time      0.0098: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.87081487 E(eV): -.32049973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      547  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59869   -12.41532   -14.35993     1.73111    -1.40047    -0.30198
  in kB     -27.07946   -24.72299   -28.59534     3.44721    -2.78879    -0.60134
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.079     -24.723     -28.595       3.447      -2.789      -0.601
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12636      0.24981      6.50453        -0.008211      0.022186      0.020956
      0.29938     -4.02197      4.78929         0.012392     -0.036754     -0.011214
      1.06611     -2.84619      4.76965         0.042221     -0.056627     -0.024644
      0.38503     -2.01599      5.03940         0.014712     -0.006094     -0.020041
     -2.49044      4.20714      8.65879         0.020660     -0.023591     -0.003751
      1.84965     -2.89062      5.54589         0.002451     -0.011058      0.002253
     -5.03009     -1.74062      9.72702        -0.008693      0.029444      0.007917
     -4.20847     -3.36867      7.79946        -0.004766      0.011883      0.022360
     -3.34363     -0.85494      7.87785        -0.005319      0.008393      0.002745
     -1.75380      0.12982      9.79195        -0.003449     -0.002701      0.001076
     -1.73659      1.35413      2.42343         0.004389      0.012434     -0.003248
     -1.72903      1.13414      7.35523        -0.007381      0.005738      0.004147
     -1.01377      1.87544      4.89613         0.038955     -0.030271      0.002646
     -0.80755      3.52096      6.96135        -0.008174     -0.000273     -0.013582
     -0.74513     -1.34179      7.77941        -0.003930      0.001730     -0.001393
     -0.52442     -1.04409     11.89884         0.000029     -0.001204     -0.003932
     -4.36777      1.95863      9.66853        -0.015120     -0.025418      0.007497
      0.73835     -3.48919      7.67307         0.002791      0.000792     -0.001441
      0.84298      5.57319      6.66365        -0.005552      0.007093      0.010556
      0.78083      1.11793      3.01563         0.007115      0.010741     -0.039641
      0.88087     -1.86414      9.82521         0.005083      0.007809     -0.007147
      0.87922      1.44590      6.75679         0.002473      0.011814      0.054130
      1.45457     -4.92944      9.80011        -0.029901     -0.018073     -0.002056
      1.92155     -1.15880      7.50213        -0.002579     -0.004207     -0.013902
      1.95800     -0.38776      4.86848        -0.024044      0.026373      0.004935
     -2.07623      1.06810     12.21404         0.010835      0.005790     -0.002783
     -5.85228     -1.32029      7.24119        -0.000710      0.010995     -0.000366
     -1.76094      5.92388      7.21563        -0.010814     -0.022800      0.024382
     -0.58867     -5.66100      8.18886        -0.002029     -0.007043     -0.042034
      3.70056      0.90829      6.66927        -0.006041      0.009914      0.036692
      4.55244      3.39940      6.98853         0.008353      0.008644     -0.005401
     -4.60802     -1.83259      8.15753        -0.012335      0.023466      0.016255
     -1.87293     -0.24803      8.20066        -0.004904      0.002407      0.000185
     -1.86681     -0.30634     11.36436        -0.000146      0.000490      0.003616
     -0.67305      5.03868      6.39912        -0.008699      0.009668      0.010369
     -0.60042      1.96026      6.48098         0.009591     -0.007140      0.016915
     -0.55272      1.96748      3.33656         0.017611      0.004049     -0.007349
      0.73232     -1.93048      8.21463        -0.002656      0.003590     -0.013331
      0.76071     -1.93729     11.43396         0.008260      0.012676     -0.012865
      0.87855     -4.99667      8.29081        -0.010215     -0.004889     -0.019273
      2.08860      0.25128      3.40823        -0.013518      0.004948     -0.010525
      4.92771      1.88006      6.47264        -0.008734      0.005076      0.010288
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.49999622 eV

  ML energy  without entropy=     -320.49999622  ML energy(sigma->0) =     -320.49999622

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.87270937 E(eV): -.32050000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      548  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59642   -12.41721   -14.36156     1.72738    -1.40017    -0.30336
  in kB     -27.07494   -24.72674   -28.59859     3.43978    -2.78820    -0.60409
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.075     -24.727     -28.598       3.440      -2.788      -0.604
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12633      0.24989      6.50462        -0.008218      0.021888      0.020772
      0.29948     -4.02230      4.78920         0.012587     -0.036377     -0.011178
      1.06647     -2.84668      4.76944         0.042332     -0.056225     -0.024558
      0.38554     -2.01620      5.03870         0.014733     -0.006027     -0.019964
     -2.48972      4.20631      8.65866         0.020620     -0.023481     -0.003748
      1.84973     -2.89101      5.54597         0.002523     -0.010963      0.002222
     -5.03015     -1.74043      9.72708        -0.008673      0.029388      0.007837
     -4.20850     -3.36859      7.79960        -0.004760      0.011820      0.022330
     -3.34366     -0.85488      7.87787        -0.005289      0.008357      0.002682
     -1.75382      0.12980      9.79195        -0.003504     -0.002648      0.001079
     -1.73656      1.35421      2.42341         0.004294      0.012391     -0.003176
     -1.72908      1.13418      7.35525        -0.007327      0.005728      0.004140
     -1.01351      1.87524      4.89615         0.038758     -0.030222      0.002644
     -0.80760      3.52096      6.96127        -0.008021     -0.000278     -0.013629
     -0.74516     -1.34178      7.77940        -0.003899      0.001754     -0.001339
     -0.52442     -1.04410     11.89881        -0.000001     -0.001181     -0.003929
     -4.36787      1.95846      9.66859        -0.014878     -0.024878      0.007323
      0.73838     -3.48918      7.67306         0.002602      0.000726     -0.001347
      0.84295      5.57323      6.66372        -0.005546      0.007074      0.010514
      0.78088      1.11800      3.01537         0.007058      0.010683     -0.039426
      0.88090     -1.86409      9.82516         0.005088      0.007801     -0.007094
      0.87924      1.44597      6.75715         0.002455      0.011645      0.053859
      1.45437     -4.92956      9.80009        -0.029668     -0.017991     -0.002006
      1.92154     -1.15883      7.50204        -0.002542     -0.004277     -0.013819
      1.95785     -0.38758      4.86851        -0.024074      0.026157      0.004895
     -2.07615      1.06814     12.21402         0.010713      0.005761     -0.002746
     -5.85228     -1.32022      7.24119        -0.000724      0.010948     -0.000378
     -1.76101      5.92373      7.21579        -0.010800     -0.022657      0.024161
     -0.58869     -5.66104      8.18858        -0.001984     -0.007212     -0.041515
      3.70052      0.90835      6.66951        -0.006061      0.009842      0.036369
      4.55249      3.39945      6.98849         0.008254      0.008601     -0.005397
     -4.60807     -1.83250      8.15759        -0.012287      0.023395      0.016127
     -1.87295     -0.24802      8.20066        -0.004900      0.002426      0.000199
     -1.86681     -0.30633     11.36437        -0.000210      0.000529      0.003606
     -0.67308      5.03872      6.39916        -0.008661      0.009662      0.010208
     -0.60039      1.96024      6.48105         0.009604     -0.007187      0.016796
     -0.55266      1.96750      3.33653         0.017465      0.004004     -0.007274
      0.73231     -1.93046      8.21458        -0.002670      0.003509     -0.013212
      0.76074     -1.93724     11.43391         0.008172      0.012632     -0.012792
      0.87851     -4.99669      8.29074        -0.010230     -0.004958     -0.019017
      2.08856      0.25130      3.40819        -0.013564      0.004800     -0.010448
      4.92768      1.88007      6.47267        -0.008768      0.005042      0.010227
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50026070 eV

  ML energy  without entropy=     -320.50026070  ML energy(sigma->0) =     -320.50026070

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.87460215 E(eV): -.32050026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      549  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59415   -12.41907   -14.36317     1.72367    -1.39988    -0.30474
  in kB     -27.07042   -24.73045   -28.60179     3.43240    -2.78762    -0.60684
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.070     -24.730     -28.602       3.432      -2.788      -0.607
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12630      0.24998      6.50470        -0.008224      0.021592      0.020591
      0.29959     -4.02262      4.78910         0.012778     -0.036002     -0.011142
      1.06684     -2.84718      4.76922         0.042442     -0.055828     -0.024470
      0.38605     -2.01642      5.03801         0.014755     -0.005960     -0.019887
     -2.48900      4.20549      8.65853         0.020581     -0.023372     -0.003744
      1.84982     -2.89140      5.54605         0.002593     -0.010870      0.002191
     -5.03021     -1.74024      9.72713        -0.008653      0.029331      0.007758
     -4.20853     -3.36851      7.79975        -0.004754      0.011757      0.022300
     -3.34370     -0.85483      7.87789        -0.005259      0.008321      0.002620
     -1.75384      0.12978      9.79196        -0.003558     -0.002596      0.001082
     -1.73653      1.35429      2.42339         0.004199      0.012348     -0.003105
     -1.72912      1.13422      7.35528        -0.007274      0.005718      0.004134
     -1.01326      1.87504      4.89617         0.038561     -0.030173      0.002643
     -0.80766      3.52096      6.96118        -0.007870     -0.000282     -0.013674
     -0.74518     -1.34177      7.77939        -0.003868      0.001780     -0.001285
     -0.52442     -1.04411     11.89878        -0.000031     -0.001157     -0.003925
     -4.36797      1.95829      9.66863        -0.014639     -0.024343      0.007151
      0.73839     -3.48918      7.67305         0.002415      0.000660     -0.001254
      0.84291      5.57328      6.66379        -0.005539      0.007056      0.010472
      0.78092      1.11807      3.01511         0.007002      0.010627     -0.039213
      0.88094     -1.86404      9.82511         0.005092      0.007792     -0.007042
      0.87925      1.44605      6.75750         0.002437      0.011478      0.053589
      1.45418     -4.92968      9.80008        -0.029436     -0.017907     -0.001956
      1.92152     -1.15886      7.50195        -0.002506     -0.004348     -0.013739
      1.95769     -0.38741      4.86854        -0.024103      0.025944      0.004855
     -2.07608      1.06818     12.21400         0.010592      0.005732     -0.002710
     -5.85229     -1.32014      7.24119        -0.000738      0.010900     -0.000390
     -1.76108      5.92358      7.21595        -0.010785     -0.022515      0.023944
     -0.58870     -5.66109      8.18830        -0.001939     -0.007377     -0.041001
      3.70048      0.90842      6.66975        -0.006080      0.009769      0.036049
      4.55255      3.39951      6.98846         0.008155      0.008559     -0.005393
     -4.60812     -1.83241      8.15765        -0.012239      0.023324      0.015999
     -1.87297     -0.24801      8.20066        -0.004896      0.002445      0.000212
     -1.86681     -0.30633     11.36438        -0.000273      0.000567      0.003596
     -0.67312      5.03876      6.39920        -0.008622      0.009656      0.010048
     -0.60035      1.96021      6.48111         0.009615     -0.007234      0.016678
     -0.55259      1.96751      3.33651         0.017321      0.003958     -0.007201
      0.73230     -1.93045      8.21453        -0.002683      0.003428     -0.013095
      0.76077     -1.93720     11.43387         0.008083      0.012587     -0.012719
      0.87847     -4.99670      8.29067        -0.010243     -0.005025     -0.018762
      2.08851      0.25132      3.40815        -0.013608      0.004654     -0.010371
      4.92764      1.88009      6.47271        -0.008801      0.005008      0.010167
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50052328 eV

  ML energy  without entropy=     -320.50052328  ML energy(sigma->0) =     -320.50052328

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.87649324 E(eV): -.32050052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      550  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59188   -12.42092   -14.36474     1.71999    -1.39959    -0.30613
  in kB     -27.06590   -24.73413   -28.60492     3.42507    -2.78704    -0.60960
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.066     -24.734     -28.605       3.425      -2.787      -0.610
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12627      0.25007      6.50478        -0.008229      0.021300      0.020411
      0.29969     -4.02294      4.78900         0.012965     -0.035630     -0.011105
      1.06721     -2.84767      4.76901         0.042551     -0.055435     -0.024382
      0.38656     -2.01663      5.03731         0.014777     -0.005892     -0.019810
     -2.48828      4.20467      8.65840         0.020542     -0.023265     -0.003740
      1.84990     -2.89179      5.54612         0.002663     -0.010779      0.002161
     -5.03026     -1.74004      9.72718        -0.008632      0.029274      0.007680
     -4.20856     -3.36843      7.79989        -0.004749      0.011693      0.022269
     -3.34373     -0.85477      7.87790        -0.005229      0.008284      0.002558
     -1.75386      0.12976      9.79197        -0.003611     -0.002545      0.001085
     -1.73650      1.35437      2.42337         0.004104      0.012303     -0.003033
     -1.72917      1.13426      7.35531        -0.007221      0.005710      0.004128
     -1.01301      1.87484      4.89618         0.038366     -0.030124      0.002641
     -0.80771      3.52096      6.96109        -0.007721     -0.000286     -0.013719
     -0.74521     -1.34176      7.77938        -0.003837      0.001805     -0.001232
     -0.52442     -1.04412     11.89876        -0.000061     -0.001134     -0.003922
     -4.36807      1.95813      9.66868        -0.014401     -0.023815      0.006980
      0.73841     -3.48917      7.67304         0.002229      0.000596     -0.001163
      0.84287      5.57333      6.66386        -0.005533      0.007037      0.010429
      0.78097      1.11814      3.01486         0.006946      0.010571     -0.039003
      0.88097     -1.86399      9.82507         0.005096      0.007783     -0.006991
      0.87927      1.44613      6.75785         0.002419      0.011311      0.053320
      1.45398     -4.92980      9.80007        -0.029204     -0.017823     -0.001907
      1.92150     -1.15888      7.50186        -0.002470     -0.004419     -0.013661
      1.95753     -0.38724      4.86857        -0.024132      0.025733      0.004815
     -2.07601      1.06821     12.21399         0.010473      0.005704     -0.002674
     -5.85229     -1.32007      7.24119        -0.000752      0.010852     -0.000402
     -1.76115      5.92343      7.21611        -0.010770     -0.022375      0.023730
     -0.58871     -5.66114      8.18803        -0.001894     -0.007539     -0.040492
      3.70044      0.90848      6.66999        -0.006098      0.009696      0.035730
      4.55260      3.39956      6.98842         0.008056      0.008517     -0.005388
     -4.60816     -1.83232      8.15771        -0.012190      0.023252      0.015872
     -1.87298     -0.24800      8.20066        -0.004892      0.002465      0.000226
     -1.86681     -0.30633     11.36440        -0.000336      0.000606      0.003586
     -0.67315      5.03879      6.39924        -0.008584      0.009650      0.009890
     -0.60032      1.96018      6.48117         0.009626     -0.007280      0.016561
     -0.55253      1.96753      3.33648         0.017177      0.003912     -0.007127
      0.73229     -1.93044      8.21448        -0.002697      0.003348     -0.012978
      0.76080     -1.93715     11.43382         0.007995      0.012542     -0.012647
      0.87844     -4.99672      8.29059        -0.010255     -0.005090     -0.018510
      2.08846      0.25134      3.40811        -0.013652      0.004513     -0.010294
      4.92761      1.88011      6.47275        -0.008832      0.004975      0.010107
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50078399 eV

  ML energy  without entropy=     -320.50078399  ML energy(sigma->0) =     -320.50078399

      MLFF:  cpu time      0.0098: real time      0.0152
     LOOP+:  cpu time      0.0098: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.87838267 E(eV): -.32050078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      551  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58961   -12.42274   -14.36629     1.71634    -1.39930    -0.30752
  in kB     -27.06138   -24.73777   -28.60800     3.41779    -2.78647    -0.61236
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.061     -24.738     -28.608       3.418      -2.786      -0.612
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12624      0.25015      6.50486        -0.008233      0.021011      0.020234
      0.29980     -4.02325      4.78890         0.013149     -0.035260     -0.011067
      1.06758     -2.84816      4.76879         0.042658     -0.055046     -0.024293
      0.38707     -2.01684      5.03661         0.014800     -0.005825     -0.019733
     -2.48756      4.20385      8.65827         0.020504     -0.023160     -0.003735
      1.84999     -2.89217      5.54620         0.002732     -0.010690      0.002132
     -5.03032     -1.73985      9.72723        -0.008611      0.029216      0.007602
     -4.20859     -3.36836      7.80004        -0.004745      0.011630      0.022237
     -3.34377     -0.85472      7.87792        -0.005199      0.008247      0.002496
     -1.75388      0.12975      9.79198        -0.003663     -0.002493      0.001087
     -1.73647      1.35445      2.42335         0.004010      0.012259     -0.002961
     -1.72922      1.13429      7.35533        -0.007169      0.005702      0.004123
     -1.01275      1.87465      4.89620         0.038171     -0.030074      0.002639
     -0.80776      3.52095      6.96100        -0.007574     -0.000291     -0.013763
     -0.74523     -1.34175      7.77938        -0.003807      0.001830     -0.001180
     -0.52442     -1.04412     11.89873        -0.000091     -0.001110     -0.003918
     -4.36817      1.95797      9.66873        -0.014165     -0.023293      0.006810
      0.73843     -3.48917      7.67303         0.002045      0.000532     -0.001072
      0.84284      5.57337      6.66392        -0.005526      0.007019      0.010386
      0.78101      1.11821      3.01460         0.006891      0.010516     -0.038795
      0.88100     -1.86393      9.82502         0.005099      0.007774     -0.006940
      0.87929      1.44621      6.75821         0.002400      0.011145      0.053053
      1.45379     -4.92992      9.80005        -0.028973     -0.017738     -0.001858
      1.92148     -1.15891      7.50176        -0.002435     -0.004491     -0.013586
      1.95737     -0.38707      4.86861        -0.024161      0.025526      0.004775
     -2.07594      1.06825     12.21397         0.010354      0.005677     -0.002638
     -5.85230     -1.32000      7.24118        -0.000766      0.010802     -0.000414
     -1.76122      5.92328      7.21626        -0.010754     -0.022235      0.023519
     -0.58873     -5.66118      8.18776        -0.001850     -0.007698     -0.039988
      3.70040      0.90854      6.67023        -0.006115      0.009623      0.035414
      4.55265      3.39962      6.98839         0.007956      0.008475     -0.005384
     -4.60821     -1.83224      8.15777        -0.012141      0.023179      0.015745
     -1.87300     -0.24800      8.20066        -0.004888      0.002485      0.000239
     -1.86681     -0.30633     11.36441        -0.000398      0.000645      0.003576
     -0.67318      5.03883      6.39928        -0.008547      0.009644      0.009734
     -0.60028      1.96016      6.48123         0.009636     -0.007324      0.016445
     -0.55246      1.96754      3.33645         0.017034      0.003866     -0.007054
      0.73229     -1.93042      8.21443        -0.002711      0.003268     -0.012863
      0.76083     -1.93710     11.43377         0.007906      0.012496     -0.012575
      0.87840     -4.99674      8.29052        -0.010266     -0.005154     -0.018259
      2.08840      0.25136      3.40807        -0.013694      0.004374     -0.010218
      4.92758      1.88013      6.47279        -0.008862      0.004942      0.010048
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50104285 eV

  ML energy  without entropy=     -320.50104285  ML energy(sigma->0) =     -320.50104285

      MLFF:  cpu time      0.0100: real time      0.0142
     LOOP+:  cpu time      0.0100: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.88027045 E(eV): -.32050104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      552  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58734   -12.42455   -14.36780     1.71271    -1.39901    -0.30891
  in kB     -27.05687   -24.74137   -28.61102     3.41057    -2.78590    -0.61513
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.057     -24.741     -28.611       3.410      -2.786      -0.615
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12620      0.25023      6.50494        -0.008236      0.020724      0.020059
      0.29991     -4.02357      4.78881         0.013328     -0.034894     -0.011030
      1.06795     -2.84865      4.76858         0.042765     -0.054662     -0.024203
      0.38759     -2.01705      5.03591         0.014824     -0.005759     -0.019656
     -2.48684      4.20303      8.65814         0.020467     -0.023055     -0.003730
      1.85008     -2.89255      5.54628         0.002800     -0.010602      0.002104
     -5.03038     -1.73966      9.72728        -0.008589      0.029159      0.007525
     -4.20862     -3.36828      7.80019        -0.004740      0.011567      0.022205
     -3.34380     -0.85466      7.87794        -0.005169      0.008210      0.002433
     -1.75391      0.12973      9.79198        -0.003715     -0.002442      0.001089
     -1.73645      1.35453      2.42333         0.003916      0.012213     -0.002888
     -1.72927      1.13433      7.35536        -0.007117      0.005695      0.004119
     -1.01250      1.87445      4.89622         0.037976     -0.030025      0.002638
     -0.80781      3.52095      6.96091        -0.007428     -0.000294     -0.013806
     -0.74526     -1.34173      7.77937        -0.003776      0.001856     -0.001128
     -0.52442     -1.04413     11.89871        -0.000120     -0.001086     -0.003914
     -4.36826      1.95781      9.66878        -0.013931     -0.022776      0.006642
      0.73845     -3.48916      7.67302         0.001862      0.000469     -0.000983
      0.84280      5.57342      6.66399        -0.005519      0.007000      0.010342
      0.78106      1.11828      3.01434         0.006836      0.010462     -0.038589
      0.88104     -1.86388      9.82497         0.005102      0.007764     -0.006889
      0.87930      1.44628      6.75856         0.002381      0.010981      0.052787
      1.45359     -4.93003      9.80004        -0.028743     -0.017652     -0.001809
      1.92147     -1.15894      7.50167        -0.002400     -0.004564     -0.013513
      1.95722     -0.38689      4.86864        -0.024189      0.025321      0.004737
     -2.07587      1.06829     12.21395         0.010237      0.005650     -0.002603
     -5.85230     -1.31993      7.24118        -0.000781      0.010753     -0.000426
     -1.76130      5.92314      7.21642        -0.010738     -0.022097      0.023311
     -0.58874     -5.66123      8.18749        -0.001807     -0.007853     -0.039490
      3.70036      0.90861      6.67047        -0.006130      0.009551      0.035099
      4.55271      3.39968      6.98835         0.007856      0.008433     -0.005380
     -4.60825     -1.83215      8.15783        -0.012092      0.023106      0.015619
     -1.87302     -0.24799      8.20066        -0.004885      0.002505      0.000252
     -1.86682     -0.30633     11.36442        -0.000460      0.000684      0.003565
     -0.67321      5.03886      6.39932        -0.008510      0.009638      0.009579
     -0.60025      1.96013      6.48130         0.009645     -0.007368      0.016329
     -0.55240      1.96756      3.33643         0.016891      0.003819     -0.006982
      0.73227     -1.93041      8.21438        -0.002726      0.003189     -0.012749
      0.76086     -1.93706     11.43372         0.007817      0.012451     -0.012503
      0.87836     -4.99676      8.29045        -0.010276     -0.005215     -0.018010
      2.08835      0.25138      3.40803        -0.013735      0.004238     -0.010142
      4.92755      1.88015      6.47283        -0.008891      0.004909      0.009989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50129990 eV

  ML energy  without entropy=     -320.50129990  ML energy(sigma->0) =     -320.50129990

      MLFF:  cpu time      0.0106: real time      0.0129
     LOOP+:  cpu time      0.0106: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.88215662 E(eV): -.32050130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      553  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58508   -12.42634   -14.36929     1.70911    -1.39873    -0.31030
  in kB     -27.05236   -24.74493   -28.61398     3.40340    -2.78533    -0.61790
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.052     -24.745     -28.614       3.403      -2.785      -0.618
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12617      0.25032      6.50502        -0.008238      0.020440      0.019886
      0.30003     -4.02388      4.78871         0.013504     -0.034529     -0.010991
      1.06832     -2.84913      4.76837         0.042870     -0.054281     -0.024112
      0.38811     -2.01726      5.03522         0.014849     -0.005692     -0.019580
     -2.48612      4.20221      8.65801         0.020431     -0.022952     -0.003724
      1.85018     -2.89293      5.54635         0.002868     -0.010517      0.002076
     -5.03043     -1.73946      9.72733        -0.008568      0.029101      0.007449
     -4.20865     -3.36820      7.80033        -0.004737      0.011503      0.022171
     -3.34383     -0.85461      7.87796        -0.005139      0.008173      0.002371
     -1.75393      0.12971      9.79199        -0.003766     -0.002391      0.001092
     -1.73642      1.35461      2.42331         0.003822      0.012167     -0.002816
     -1.72932      1.13437      7.35539        -0.007066      0.005688      0.004115
     -1.01224      1.87425      4.89623         0.037783     -0.029975      0.002636
     -0.80786      3.52095      6.96082        -0.007284     -0.000298     -0.013849
     -0.74528     -1.34172      7.77936        -0.003746      0.001882     -0.001076
     -0.52442     -1.04414     11.89868        -0.000149     -0.001062     -0.003910
     -4.36836      1.95765      9.66882        -0.013699     -0.022265      0.006476
      0.73846     -3.48916      7.67301         0.001681      0.000407     -0.000895
      0.84277      5.57347      6.66406        -0.005512      0.006982      0.010298
      0.78111      1.11835      3.01408         0.006782      0.010408     -0.038386
      0.88107     -1.86383      9.82493         0.005105      0.007754     -0.006839
      0.87932      1.44636      6.75891         0.002362      0.010817      0.052522
      1.45340     -4.93015      9.80003        -0.028513     -0.017566     -0.001761
      1.92145     -1.15897      7.50158        -0.002366     -0.004637     -0.013442
      1.95706     -0.38673      4.86867        -0.024217      0.025119      0.004698
     -2.07580      1.06833     12.21393         0.010120      0.005623     -0.002568
     -5.85231     -1.31986      7.24118        -0.000795      0.010702     -0.000437
     -1.76137      5.92299      7.21658        -0.010720     -0.021960      0.023107
     -0.58875     -5.66128      8.18722        -0.001764     -0.008005     -0.038996
      3.70032      0.90867      6.67070        -0.006145      0.009477      0.034786
      4.55276      3.39973      6.98832         0.007756      0.008390     -0.005375
     -4.60830     -1.83206      8.15789        -0.012043      0.023032      0.015494
     -1.87304     -0.24798      8.20066        -0.004881      0.002525      0.000264
     -1.86682     -0.30632     11.36444        -0.000522      0.000723      0.003555
     -0.67324      5.03890      6.39935        -0.008474      0.009632      0.009426
     -0.60021      1.96010      6.48136         0.009653     -0.007411      0.016215
     -0.55233      1.96757      3.33640         0.016750      0.003773     -0.006910
      0.73226     -1.93040      8.21433        -0.002740      0.003110     -0.012637
      0.76089     -1.93701     11.43367         0.007727      0.012405     -0.012432
      0.87832     -4.99678      8.29038        -0.010285     -0.005275     -0.017763
      2.08830      0.25139      3.40799        -0.013775      0.004106     -0.010066
      4.92751      1.88017      6.47286        -0.008919      0.004877      0.009930
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50155514 eV

  ML energy  without entropy=     -320.50155514  ML energy(sigma->0) =     -320.50155514

      MLFF:  cpu time      0.0099: real time      0.0184
     LOOP+:  cpu time      0.0099: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.88404119 E(eV): -.32050156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      554  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58284   -12.42812   -14.37076     1.70554    -1.39846    -0.31167
  in kB     -27.04791   -24.74846   -28.61690     3.39630    -2.78479    -0.62065
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.048     -24.748     -28.617       3.396      -2.785      -0.621
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12614      0.25040      6.50510        -0.008240      0.020159      0.019715
      0.30014     -4.02419      4.78861         0.013677     -0.034168     -0.010953
      1.06870     -2.84962      4.76815         0.042975     -0.053904     -0.024021
      0.38863     -2.01746      5.03452         0.014875     -0.005625     -0.019503
     -2.48539      4.20140      8.65787         0.020395     -0.022850     -0.003718
      1.85027     -2.89331      5.54643         0.002935     -0.010433      0.002049
     -5.03049     -1.73927      9.72738        -0.008545      0.029043      0.007373
     -4.20868     -3.36813      7.80048        -0.004733      0.011439      0.022137
     -3.34387     -0.85455      7.87797        -0.005112      0.008136      0.002312
     -1.75396      0.12970      9.79200        -0.003816     -0.002341      0.001094
     -1.73639      1.35469      2.42329         0.003733      0.012119     -0.002747
     -1.72936      1.13441      7.35542        -0.007016      0.005682      0.004112
     -1.01199      1.87405      4.89625         0.037590     -0.029926      0.002634
     -0.80791      3.52095      6.96073        -0.007142     -0.000302     -0.013891
     -0.74531     -1.34171      7.77935        -0.003716      0.001908     -0.001025
     -0.52442     -1.04415     11.89866        -0.000178     -0.001038     -0.003906
     -4.36845      1.95750      9.66887        -0.013469     -0.021760      0.006311
      0.73847     -3.48916      7.67301         0.001501      0.000346     -0.000808
      0.84273      5.57351      6.66413        -0.005506      0.006964      0.010254
      0.78115      1.11842      3.01383         0.006728      0.010355     -0.038185
      0.88110     -1.86378      9.82488         0.005107      0.007744     -0.006790
      0.87933      1.44643      6.75926         0.002343      0.010655      0.052259
      1.45321     -4.93027      9.80002        -0.028284     -0.017479     -0.001713
      1.92144     -1.15900      7.50149        -0.002333     -0.004711     -0.013373
      1.95690     -0.38656      4.86870        -0.024245      0.024919      0.004660
     -2.07573      1.06836     12.21391         0.010005      0.005597     -0.002534
     -5.85231     -1.31979      7.24118        -0.000809      0.010651     -0.000448
     -1.76144      5.92284      7.21673        -0.010703     -0.021825      0.022905
     -0.58876     -5.66133      8.18696        -0.001721     -0.008153     -0.038508
      3.70028      0.90874      6.67094        -0.006158      0.009404      0.034475
      4.55281      3.39979      6.98828         0.007656      0.008348     -0.005370
     -4.60834     -1.83198      8.15795        -0.011994      0.022957      0.015369
     -1.87306     -0.24797      8.20066        -0.004878      0.002546      0.000277
     -1.86682     -0.30632     11.36445        -0.000583      0.000762      0.003544
     -0.67328      5.03894      6.39939        -0.008438      0.009627      0.009274
     -0.60017      1.96007      6.48142         0.009661     -0.007454      0.016101
     -0.55227      1.96758      3.33637         0.016609      0.003726     -0.006838
      0.73225     -1.93038      8.21428        -0.002755      0.003032     -0.012526
      0.76092     -1.93696     11.43363         0.007638      0.012359     -0.012361
      0.87828     -4.99680      8.29031        -0.010292     -0.005334     -0.017518
      2.08825      0.25141      3.40796        -0.013814      0.003976     -0.009990
      4.92748      1.88019      6.47290        -0.008946      0.004846      0.009872
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50180862 eV

  ML energy  without entropy=     -320.50180862  ML energy(sigma->0) =     -320.50180862

      MLFF:  cpu time      0.0102: real time      0.0137
     LOOP+:  cpu time      0.0102: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.88592419 E(eV): -.32050181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      555  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58059   -12.42987   -14.37219     1.70200    -1.39817    -0.31307
  in kB     -27.04341   -24.75196   -28.61975     3.38924    -2.78423    -0.62343
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.80 kB
  Total+kin.   -27.043     -24.752     -28.620       3.389      -2.784      -0.623
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12611      0.25048      6.50518        -0.008241      0.019881      0.019546
      0.30026     -4.02450      4.78851         0.013846     -0.033809     -0.010914
      1.06908     -2.85010      4.76794         0.043078     -0.053532     -0.023928
      0.38916     -2.01766      5.03383         0.014901     -0.005558     -0.019426
     -2.48467      4.20058      8.65774         0.020360     -0.022749     -0.003712
      1.85037     -2.89368      5.54650         0.003001     -0.010351      0.002022
     -5.03055     -1.73908      9.72743        -0.008523      0.028985      0.007297
     -4.20871     -3.36805      7.80063        -0.004730      0.011375      0.022102
     -3.34390     -0.85450      7.87799        -0.005082      0.008098      0.002250
     -1.75398      0.12968      9.79200        -0.003866     -0.002290      0.001096
     -1.73637      1.35477      2.42327         0.003640      0.012072     -0.002674
     -1.72941      1.13444      7.35544        -0.006967      0.005677      0.004109
     -1.01174      1.87385      4.89627         0.037397     -0.029875      0.002631
     -0.80796      3.52095      6.96064        -0.007002     -0.000305     -0.013932
     -0.74533     -1.34170      7.77934        -0.003686      0.001934     -0.000975
     -0.52442     -1.04415     11.89863        -0.000207     -0.001014     -0.003902
     -4.36854      1.95734      9.66891        -0.013242     -0.021261      0.006148
      0.73849     -3.48915      7.67300         0.001322      0.000285     -0.000722
      0.84269      5.57356      6.66420        -0.005499      0.006946      0.010209
      0.78120      1.11849      3.01357         0.006674      0.010302     -0.037986
      0.88114     -1.86373      9.82483         0.005109      0.007733     -0.006741
      0.87935      1.44650      6.75961         0.002323      0.010494      0.051997
      1.45302     -4.93039      9.80000        -0.028056     -0.017391     -0.001665
      1.92142     -1.15903      7.50140        -0.002300     -0.004785     -0.013307
      1.95674     -0.38639      4.86873        -0.024272      0.024722      0.004622
     -2.07567      1.06840     12.21390         0.009891      0.005572     -0.002500
     -5.85232     -1.31971      7.24117        -0.000824      0.010599     -0.000459
     -1.76151      5.92270      7.21689        -0.010684     -0.021690      0.022707
     -0.58878     -5.66138      8.18670        -0.001679     -0.008298     -0.038024
      3.70024      0.90880      6.67117        -0.006170      0.009331      0.034166
      4.55287      3.39985      6.98825         0.007556      0.008306     -0.005365
     -4.60839     -1.83189      8.15801        -0.011945      0.022882      0.015245
     -1.87308     -0.24796      8.20066        -0.004874      0.002566      0.000289
     -1.86682     -0.30632     11.36446        -0.000644      0.000801      0.003532
     -0.67331      5.03897      6.39943        -0.008403      0.009622      0.009124
     -0.60014      1.96005      6.48148         0.009667     -0.007495      0.015988
     -0.55220      1.96760      3.33635         0.016469      0.003679     -0.006767
      0.73224     -1.93037      8.21424        -0.002770      0.002955     -0.012416
      0.76095     -1.93692     11.43358         0.007549      0.012312     -0.012290
      0.87824     -4.99682      8.29025        -0.010298     -0.005391     -0.017275
      2.08820      0.25142      3.40792        -0.013851      0.003850     -0.009915
      4.92745      1.88021      6.47294        -0.008971      0.004815      0.009815
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50206035 eV

  ML energy  without entropy=     -320.50206035  ML energy(sigma->0) =     -320.50206035

      MLFF:  cpu time      0.0109: real time      0.0126
     LOOP+:  cpu time      0.0109: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.88780565 E(eV): -.32050206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      556  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57833   -12.43161   -14.37360     1.69848    -1.39789    -0.31448
  in kB     -27.03892   -24.75543   -28.62255     3.38223    -2.78366    -0.62623
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.039     -24.755     -28.622       3.382      -2.784      -0.626
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12608      0.25056      6.50526        -0.008241      0.019606      0.019379
      0.30038     -4.02481      4.78842         0.014012     -0.033453     -0.010875
      1.06946     -2.85058      4.76772         0.043180     -0.053163     -0.023835
      0.38968     -2.01787      5.03313         0.014927     -0.005492     -0.019350
     -2.48394      4.19977      8.65761         0.020326     -0.022650     -0.003705
      1.85047     -2.89405      5.54658         0.003067     -0.010271      0.001997
     -5.03061     -1.73888      9.72748        -0.008500      0.028927      0.007222
     -4.20875     -3.36797      7.80077        -0.004727      0.011312      0.022066
     -3.34394     -0.85445      7.87800        -0.005051      0.008060      0.002188
     -1.75401      0.12966      9.79201        -0.003915     -0.002240      0.001097
     -1.73634      1.35486      2.42325         0.003547      0.012025     -0.002602
     -1.72946      1.13448      7.35547        -0.006918      0.005672      0.004107
     -1.01149      1.87365      4.89629         0.037203     -0.029823      0.002627
     -0.80801      3.52095      6.96055        -0.006863     -0.000309     -0.013972
     -0.74536     -1.34168      7.77934        -0.003657      0.001960     -0.000925
     -0.52442     -1.04416     11.89860        -0.000235     -0.000989     -0.003898
     -4.36863      1.95720      9.66896        -0.013016     -0.020767      0.005986
      0.73850     -3.48915      7.67299         0.001145      0.000225     -0.000638
      0.84266      5.57360      6.66427        -0.005492      0.006928      0.010164
      0.78124      1.11856      3.01331         0.006621      0.010251     -0.037789
      0.88117     -1.86368      9.82479         0.005111      0.007722     -0.006693
      0.87936      1.44657      6.75996         0.002304      0.010335      0.051737
      1.45283     -4.93050      9.79999        -0.027828     -0.017303     -0.001618
      1.92140     -1.15906      7.50132        -0.002268     -0.004859     -0.013242
      1.95658     -0.38622      4.86876        -0.024298      0.024528      0.004585
     -2.07560      1.06844     12.21388         0.009779      0.005547     -0.002466
     -5.85232     -1.31964      7.24117        -0.000838      0.010546     -0.000470
     -1.76158      5.92255      7.21704        -0.010665     -0.021557      0.022511
     -0.58879     -5.66144      8.18644        -0.001638     -0.008441     -0.037546
      3.70020      0.90886      6.67140        -0.006181      0.009258      0.033859
      4.55292      3.39990      6.98821         0.007455      0.008264     -0.005360
     -4.60844     -1.83180      8.15807        -0.011896      0.022806      0.015122
     -1.87310     -0.24795      8.20066        -0.004871      0.002587      0.000301
     -1.86682     -0.30632     11.36448        -0.000704      0.000840      0.003521
     -0.67334      5.03901      6.39946        -0.008369      0.009616      0.008976
     -0.60010      1.96002      6.48154         0.009673     -0.007536      0.015876
     -0.55214      1.96761      3.33632         0.016330      0.003631     -0.006696
      0.73223     -1.93036      8.21419        -0.002784      0.002879     -0.012308
      0.76098     -1.93687     11.43353         0.007462      0.012263     -0.012218
      0.87820     -4.99684      8.29018        -0.010303     -0.005446     -0.017034
      2.08815      0.25144      3.40788        -0.013888      0.003727     -0.009840
      4.92741      1.88022      6.47298        -0.008995      0.004784      0.009758
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50231035 eV

  ML energy  without entropy=     -320.50231035  ML energy(sigma->0) =     -320.50231035

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.88968559 E(eV): -.32050231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      557  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57609   -12.43334   -14.37498     1.69499    -1.39760    -0.31589
  in kB     -27.03445   -24.75887   -28.62531     3.37528    -2.78309    -0.62903
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.034     -24.759     -28.625       3.375      -2.783      -0.629
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12604      0.25064      6.50533        -0.008240      0.019333      0.019214
      0.30050     -4.02511      4.78832         0.014175     -0.033100     -0.010835
      1.06984     -2.85106      4.76751         0.043281     -0.052799     -0.023741
      0.39022     -2.01807      5.03244         0.014955     -0.005425     -0.019273
     -2.48322      4.19895      8.65748         0.020292     -0.022552     -0.003697
      1.85058     -2.89443      5.54665         0.003132     -0.010193      0.001972
     -5.03066     -1.73869      9.72753        -0.008476      0.028869      0.007148
     -4.20878     -3.36790      7.80092        -0.004725      0.011248      0.022030
     -3.34397     -0.85439      7.87802        -0.005020      0.008021      0.002126
     -1.75403      0.12965      9.79202        -0.003963     -0.002190      0.001099
     -1.73632      1.35494      2.42323         0.003455      0.011977     -0.002530
     -1.72950      1.13452      7.35550        -0.006870      0.005668      0.004105
     -1.01124      1.87345      4.89630         0.037010     -0.029769      0.002622
     -0.80806      3.52094      6.96045        -0.006726     -0.000312     -0.014012
     -0.74538     -1.34167      7.77933        -0.003627      0.001987     -0.000876
     -0.52442     -1.04417     11.89858        -0.000263     -0.000965     -0.003894
     -4.36872      1.95705      9.66900        -0.012793     -0.020279      0.005825
      0.73851     -3.48915      7.67299         0.000969      0.000166     -0.000555
      0.84262      5.57365      6.66434        -0.005485      0.006911      0.010119
      0.78129      1.11863      3.01306         0.006569      0.010200     -0.037594
      0.88121     -1.86363      9.82474         0.005112      0.007710     -0.006644
      0.87938      1.44665      6.76031         0.002284      0.010176      0.051478
      1.45264     -4.93062      9.79998        -0.027601     -0.017214     -0.001571
      1.92139     -1.15909      7.50123        -0.002236     -0.004934     -0.013180
      1.95641     -0.38605      4.86880        -0.024325      0.024336      0.004548
     -2.07553      1.06848     12.21386         0.009667      0.005522     -0.002432
     -5.85233     -1.31957      7.24117        -0.000852      0.010493     -0.000481
     -1.76165      5.92240      7.21720        -0.010645     -0.021425      0.022318
     -0.58880     -5.66149      8.18618        -0.001596     -0.008579     -0.037072
      3.70016      0.90893      6.67163        -0.006192      0.009185      0.033554
      4.55297      3.39996      6.98817         0.007355      0.008222     -0.005355
     -4.60848     -1.83171      8.15813        -0.011847      0.022730      0.014999
     -1.87311     -0.24794      8.20067        -0.004868      0.002608      0.000313
     -1.86682     -0.30631     11.36449        -0.000764      0.000879      0.003509
     -0.67337      5.03905      6.39950        -0.008334      0.009612      0.008829
     -0.60006      1.95999      6.48161         0.009678     -0.007575      0.015765
     -0.55208      1.96763      3.33629         0.016191      0.003584     -0.006626
      0.73222     -1.93035      8.21414        -0.002799      0.002803     -0.012200
      0.76101     -1.93682     11.43349         0.007375      0.012213     -0.012145
      0.87816     -4.99686      8.29011        -0.010307     -0.005499     -0.016795
      2.08809      0.25146      3.40784        -0.013924      0.003606     -0.009766
      4.92738      1.88024      6.47302        -0.009018      0.004753      0.009701
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50255866 eV

  ML energy  without entropy=     -320.50255866  ML energy(sigma->0) =     -320.50255866

      MLFF:  cpu time      0.0099: real time      0.0162
     LOOP+:  cpu time      0.0099: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.89156402 E(eV): -.32050256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      558  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57384   -12.43506   -14.37634     1.69153    -1.39732    -0.31730
  in kB     -27.02998   -24.76228   -28.62802     3.36840    -2.78252    -0.63185
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.030     -24.762     -28.628       3.368      -2.782      -0.632
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12601      0.25072      6.50541        -0.008239      0.019063      0.019051
      0.30063     -4.02541      4.78822         0.014335     -0.032749     -0.010795
      1.07022     -2.85154      4.76730         0.043382     -0.052439     -0.023647
      0.39075     -2.01827      5.03174         0.014982     -0.005359     -0.019197
     -2.48249      4.19814      8.65735         0.020259     -0.022454     -0.003689
      1.85068     -2.89480      5.54672         0.003196     -0.010116      0.001947
     -5.03072     -1.73850      9.72758        -0.008453      0.028811      0.007075
     -4.20881     -3.36782      7.80107        -0.004723      0.011184      0.021993
     -3.34401     -0.85434      7.87804        -0.004989      0.007983      0.002065
     -1.75406      0.12963      9.79203        -0.004011     -0.002141      0.001101
     -1.73629      1.35502      2.42322         0.003363      0.011929     -0.002457
     -1.72955      1.13456      7.35553        -0.006822      0.005664      0.004104
     -1.01099      1.87325      4.89632         0.036816     -0.029714      0.002615
     -0.80811      3.52094      6.96036        -0.006591     -0.000315     -0.014052
     -0.74541     -1.34166      7.77932        -0.003598      0.002014     -0.000827
     -0.52443     -1.04417     11.89855        -0.000291     -0.000940     -0.003890
     -4.36881      1.95691      9.66904        -0.012572     -0.019796      0.005667
      0.73852     -3.48915      7.67298         0.000795      0.000108     -0.000472
      0.84258      5.57370      6.66440        -0.005478      0.006893      0.010073
      0.78133      1.11870      3.01280         0.006517      0.010149     -0.037401
      0.88124     -1.86357      9.82470         0.005113      0.007699     -0.006597
      0.87940      1.44672      6.76066         0.002264      0.010019      0.051221
      1.45245     -4.93074      9.79997        -0.027375     -0.017124     -0.001525
      1.92137     -1.15912      7.50114        -0.002205     -0.005009     -0.013120
      1.95625     -0.38589      4.86883        -0.024351      0.024146      0.004512
     -2.07547      1.06851     12.21385         0.009556      0.005498     -0.002399
     -5.85234     -1.31950      7.24117        -0.000867      0.010439     -0.000491
     -1.76172      5.92226      7.21735        -0.010625     -0.021293      0.022128
     -0.58881     -5.66155      8.18592        -0.001556     -0.008715     -0.036603
      3.70011      0.90899      6.67186        -0.006201      0.009111      0.033251
      4.55302      3.40001      6.98814         0.007254      0.008179     -0.005349
     -4.60853     -1.83163      8.15819        -0.011798      0.022653      0.014877
     -1.87313     -0.24793      8.20067        -0.004866      0.002630      0.000324
     -1.86683     -0.30631     11.36451        -0.000823      0.000918      0.003497
     -0.67341      5.03908      6.39953        -0.008300      0.009607      0.008684
     -0.60003      1.95996      6.48167         0.009682     -0.007615      0.015654
     -0.55201      1.96764      3.33627         0.016054      0.003536     -0.006557
      0.73221     -1.93034      8.21409        -0.002815      0.002728     -0.012094
      0.76104     -1.93677     11.43344         0.007288      0.012162     -0.012071
      0.87813     -4.99688      8.29005        -0.010310     -0.005551     -0.016558
      2.08804      0.25147      3.40780        -0.013959      0.003488     -0.009692
      4.92734      1.88026      6.47305        -0.009040      0.004723      0.009645
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50280529 eV

  ML energy  without entropy=     -320.50280529  ML energy(sigma->0) =     -320.50280529

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.89344097 E(eV): -.32050281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      559  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57161   -12.43676   -14.37768     1.68810    -1.39703    -0.31872
  in kB     -27.02553   -24.76567   -28.63069     3.36157    -2.78194    -0.63467
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.025     -24.766     -28.631       3.361      -2.782      -0.635
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12598      0.25080      6.50549        -0.008237      0.018795      0.018890
      0.30075     -4.02571      4.78812         0.014491     -0.032401     -0.010755
      1.07061     -2.85202      4.76708         0.043481     -0.052083     -0.023551
      0.39128     -2.01846      5.03105         0.015011     -0.005293     -0.019121
     -2.48176      4.19733      8.65721         0.020227     -0.022358     -0.003681
      1.85079     -2.89516      5.54679         0.003260     -0.010041      0.001924
     -5.03078     -1.73830      9.72763        -0.008429      0.028753      0.007001
     -4.20884     -3.36774      7.80122        -0.004721      0.011120      0.021955
     -3.34404     -0.85428      7.87805        -0.004958      0.007943      0.002003
     -1.75408      0.12962      9.79203        -0.004058     -0.002092      0.001102
     -1.73627      1.35510      2.42320         0.003271      0.011880     -0.002385
     -1.72960      1.13460      7.35555        -0.006775      0.005661      0.004103
     -1.01074      1.87305      4.89634         0.036623     -0.029657      0.002608
     -0.80815      3.52094      6.96027        -0.006458     -0.000318     -0.014090
     -0.74543     -1.34165      7.77932        -0.003569      0.002041     -0.000779
     -0.52443     -1.04418     11.89853        -0.000319     -0.000916     -0.003885
     -4.36890      1.95677      9.66908        -0.012354     -0.019318      0.005509
      0.73852     -3.48914      7.67298         0.000623      0.000050     -0.000392
      0.84254      5.57374      6.66447        -0.005471      0.006876      0.010027
      0.78138      1.11877      3.01255         0.006465      0.010099     -0.037210
      0.88128     -1.86352      9.82465         0.005113      0.007687     -0.006549
      0.87941      1.44679      6.76101         0.002244      0.009863      0.050966
      1.45227     -4.93085      9.79996        -0.027150     -0.017034     -0.001479
      1.92136     -1.15916      7.50105        -0.002174     -0.005085     -0.013061
      1.95609     -0.38572      4.86886        -0.024377      0.023959      0.004476
     -2.07540      1.06855     12.21383         0.009447      0.005474     -0.002366
     -5.85234     -1.31943      7.24116        -0.000881      0.010385     -0.000501
     -1.76180      5.92211      7.21750        -0.010604     -0.021164      0.021941
     -0.58882     -5.66160      8.18567        -0.001516     -0.008848     -0.036139
      3.70007      0.90905      6.67209        -0.006210      0.009038      0.032949
      4.55307      3.40007      6.98810         0.007154      0.008136     -0.005344
     -4.60857     -1.83154      8.15824        -0.011748      0.022575      0.014756
     -1.87315     -0.24792      8.20067        -0.004863      0.002651      0.000336
     -1.86683     -0.30631     11.36452        -0.000882      0.000957      0.003485
     -0.67344      5.03912      6.39957        -0.008267      0.009602      0.008541
     -0.59999      1.95993      6.48173         0.009685     -0.007653      0.015544
     -0.55195      1.96766      3.33624         0.015917      0.003488     -0.006489
      0.73220     -1.93033      8.21405        -0.002830      0.002653     -0.011989
      0.76107     -1.93673     11.43339         0.007203      0.012109     -0.011996
      0.87809     -4.99690      8.28998        -0.010312     -0.005601     -0.016323
      2.08799      0.25148      3.40777        -0.013992      0.003373     -0.009618
      4.92731      1.88028      6.47309        -0.009061      0.004693      0.009589
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50305027 eV

  ML energy  without entropy=     -320.50305027  ML energy(sigma->0) =     -320.50305027

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.89531647 E(eV): -.32050305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      560  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56937   -12.43844   -14.37899     1.68469    -1.39672    -0.32015
  in kB     -27.02107   -24.76902   -28.63329     3.35478    -2.78134    -0.63753
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.021     -24.769     -28.633       3.355      -2.781      -0.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12594      0.25088      6.50557        -0.008234      0.018531      0.018730
      0.30088     -4.02601      4.78803         0.014645     -0.032056     -0.010715
      1.07100     -2.85249      4.76687         0.043580     -0.051731     -0.023455
      0.39182     -2.01866      5.03035         0.015040     -0.005227     -0.019045
     -2.48103      4.19651      8.65708         0.020192     -0.022262     -0.003670
      1.85091     -2.89553      5.54687         0.003323     -0.009968      0.001901
     -5.03083     -1.73811      9.72768        -0.008405      0.028694      0.006929
     -4.20887     -3.36767      7.80137        -0.004720      0.011056      0.021916
     -3.34407     -0.85423      7.87806        -0.004928      0.007904      0.001942
     -1.75411      0.12960      9.79204        -0.004104     -0.002043      0.001103
     -1.73624      1.35518      2.42318         0.003180      0.011831     -0.002313
     -1.72964      1.13463      7.35558        -0.006729      0.005659      0.004102
     -1.01049      1.87285      4.89636         0.036429     -0.029600      0.002601
     -0.80820      3.52094      6.96017        -0.006326     -0.000321     -0.014128
     -0.74546     -1.34163      7.77931        -0.003540      0.002068     -0.000731
     -0.52443     -1.04419     11.89850        -0.000346     -0.000891     -0.003881
     -4.36899      1.95663      9.66912        -0.012138     -0.018845      0.005354
      0.73853     -3.48914      7.67298         0.000451     -0.000007     -0.000312
      0.84251      5.57379      6.66454        -0.005463      0.006858      0.009981
      0.78142      1.11883      3.01230         0.006414      0.010050     -0.037022
      0.88131     -1.86347      9.82461         0.005113      0.007674     -0.006502
      0.87943      1.44685      6.76135         0.002223      0.009708      0.050711
      1.45208     -4.93097      9.79995        -0.026926     -0.016943     -0.001433
      1.92134     -1.15919      7.50096        -0.002144     -0.005160     -0.013005
      1.95592     -0.38556      4.86889        -0.024403      0.023774      0.004440
     -2.07534      1.06859     12.21381         0.009339      0.005450     -0.002334
     -5.85235     -1.31936      7.24116        -0.000895      0.010331     -0.000511
     -1.76187      5.92197      7.21765        -0.010582     -0.021035      0.021756
     -0.58883     -5.66166      8.18542        -0.001476     -0.008978     -0.035679
      3.70003      0.90911      6.67232        -0.006217      0.008964      0.032650
      4.55312      3.40012      6.98807         0.007053      0.008094     -0.005338
     -4.60862     -1.83145      8.15830        -0.011699      0.022497      0.014635
     -1.87317     -0.24791      8.20067        -0.004860      0.002672      0.000347
     -1.86683     -0.30630     11.36453        -0.000940      0.000996      0.003473
     -0.67347      5.03916      6.39960        -0.008234      0.009598      0.008399
     -0.59995      1.95990      6.48179         0.009687     -0.007690      0.015435
     -0.55189      1.96767      3.33622         0.015781      0.003440     -0.006422
      0.73219     -1.93032      8.21400        -0.002845      0.002580     -0.011886
      0.76110     -1.93668     11.43335         0.007118      0.012055     -0.011922
      0.87805     -4.99692      8.28992        -0.010313     -0.005650     -0.016089
      2.08793      0.25150      3.40773        -0.014023      0.003259     -0.009547
      4.92728      1.88030      6.47313        -0.009081      0.004664      0.009533
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50329361 eV

  ML energy  without entropy=     -320.50329361  ML energy(sigma->0) =     -320.50329361

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.89719052 E(eV): -.32050329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      561  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56727   -12.44015   -14.38040     1.68123    -1.39635    -0.32146
  in kB     -27.01690   -24.77242   -28.63610     3.34788    -2.78059    -0.64013
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.017     -24.772     -28.636       3.348      -2.781      -0.640
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12591      0.25095      6.50564        -0.008231      0.018269      0.018573
      0.30101     -4.02631      4.78793         0.014749     -0.031737     -0.010633
      1.07139     -2.85296      4.76666         0.043677     -0.051382     -0.023358
      0.39236     -2.01885      5.02966         0.015069     -0.005162     -0.018970
     -2.48030      4.19570      8.65695         0.020161     -0.022168     -0.003661
      1.85102     -2.89590      5.54694         0.003386     -0.009896      0.001878
     -5.03089     -1.73791      9.72773        -0.008380      0.028636      0.006857
     -4.20891     -3.36759      7.80152        -0.004719      0.010992      0.021877
     -3.34411     -0.85417      7.87808        -0.004897      0.007864      0.001881
     -1.75414      0.12959      9.79205        -0.004150     -0.001994      0.001105
     -1.73622      1.35526      2.42316         0.003090      0.011782     -0.002241
     -1.72969      1.13467      7.35561        -0.006683      0.005657      0.004102
     -1.01024      1.87265      4.89638         0.036236     -0.029540      0.002594
     -0.80824      3.52093      6.96008        -0.006196     -0.000324     -0.014166
     -0.74548     -1.34162      7.77931        -0.003511      0.002095     -0.000684
     -0.52443     -1.04419     11.89847        -0.000372     -0.000867     -0.003877
     -4.36907      1.95650      9.66916        -0.011924     -0.018377      0.005199
      0.73854     -3.48914      7.67297         0.000282     -0.000063     -0.000233
      0.84247      5.57384      6.66461        -0.005456      0.006841      0.009935
      0.78147      1.11890      3.01204         0.006409      0.010024     -0.036876
      0.88134     -1.86342      9.82456         0.005113      0.007662     -0.006455
      0.87944      1.44692      6.76170         0.002203      0.009554      0.050458
      1.45189     -4.93108      9.79994        -0.026702     -0.016852     -0.001388
      1.92133     -1.15922      7.50087        -0.002114     -0.005236     -0.012950
      1.95576     -0.38540      4.86892        -0.024428      0.023591      0.004405
     -2.07527      1.06863     12.21380         0.009231      0.005427     -0.002302
     -5.85235     -1.31929      7.24116        -0.000904      0.010274     -0.000524
     -1.76194      5.92182      7.21780        -0.010560     -0.020907      0.021574
     -0.58884     -5.66172      8.18517        -0.001437     -0.009105     -0.035224
      3.69999      0.90917      6.67254        -0.006229      0.008893      0.032356
      4.55317      3.40018      6.98803         0.006952      0.008051     -0.005331
     -4.60866     -1.83136      8.15836        -0.011649      0.022419      0.014515
     -1.87319     -0.24790      8.20067        -0.004858      0.002694      0.000358
     -1.86684     -0.30630     11.36455        -0.000998      0.001034      0.003461
     -0.67350      5.03919      6.39963        -0.008201      0.009593      0.008259
     -0.59992      1.95987      6.48185         0.009689     -0.007727      0.015325
     -0.55183      1.96768      3.33619         0.015647      0.003392     -0.006355
      0.73218     -1.93031      8.21395        -0.002861      0.002507     -0.011783
      0.76112     -1.93663     11.43330         0.007034      0.012001     -0.011847
      0.87801     -4.99694      8.28985        -0.010313     -0.005697     -0.015858
      2.08788      0.25151      3.40769        -0.014054      0.003149     -0.009474
      4.92724      1.88032      6.47316        -0.009100      0.004634      0.009478
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50353536 eV

  ML energy  without entropy=     -320.50353536  ML energy(sigma->0) =     -320.50353536

      MLFF:  cpu time      0.0097: real time      0.0221
     LOOP+:  cpu time      0.0097: real time      0.0221

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.89906315 E(eV): -.32050354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      562  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56505   -12.44180   -14.38168     1.67789    -1.39605    -0.32289
  in kB     -27.01248   -24.77572   -28.63865     3.34123    -2.78000    -0.64297
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.012     -24.776     -28.639       3.341      -2.780      -0.643
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12588      0.25103      6.50572        -0.008227      0.018009      0.018417
      0.30114     -4.02660      4.78783         0.014909     -0.031383     -0.010593
      1.07178     -2.85344      4.76644         0.043771     -0.051041     -0.023259
      0.39291     -2.01904      5.02897         0.015099     -0.005097     -0.018894
     -2.47957      4.19489      8.65681         0.020130     -0.022076     -0.003653
      1.85114     -2.89626      5.54701         0.003448     -0.009826      0.001857
     -5.03095     -1.73772      9.72777        -0.008356      0.028577      0.006785
     -4.20894     -3.36752      7.80167        -0.004718      0.010929      0.021837
     -3.34414     -0.85412      7.87809        -0.004867      0.007824      0.001820
     -1.75416      0.12958      9.79206        -0.004195     -0.001946      0.001106
     -1.73620      1.35534      2.42315         0.003000      0.011732     -0.002169
     -1.72974      1.13471      7.35564        -0.006638      0.005656      0.004102
     -1.00999      1.87245      4.89639         0.036042     -0.029480      0.002586
     -0.80829      3.52093      6.95998        -0.006067     -0.000326     -0.014202
     -0.74551     -1.34160      7.77930        -0.003482      0.002122     -0.000637
     -0.52443     -1.04420     11.89845        -0.000398     -0.000843     -0.003872
     -4.36916      1.95637      9.66920        -0.011722     -0.017927      0.005047
      0.73854     -3.48914      7.67297         0.000113     -0.000118     -0.000156
      0.84243      5.57388      6.66468        -0.005449      0.006824      0.009889
      0.78151      1.11897      3.01179         0.006356      0.009977     -0.036691
      0.88138     -1.86337      9.82452         0.005113      0.007649     -0.006408
      0.87946      1.44699      6.76205         0.002182      0.009402      0.050207
      1.45171     -4.93120      9.79993        -0.026479     -0.016761     -0.001343
      1.92131     -1.15926      7.50078        -0.002085     -0.005312     -0.012897
      1.95559     -0.38523      4.86895        -0.024453      0.023411      0.004370
     -2.07521      1.06866     12.21378         0.009125      0.005404     -0.002270
     -5.85236     -1.31922      7.24115        -0.000918      0.010218     -0.000533
     -1.76201      5.92168      7.21795        -0.010537     -0.020780      0.021395
     -0.58885     -5.66178      8.18493        -0.001398     -0.009229     -0.034774
      3.69995      0.90924      6.67276        -0.006234      0.008819      0.032060
      4.55322      3.40023      6.98799         0.006851      0.008007     -0.005325
     -4.60871     -1.83128      8.15842        -0.011599      0.022340      0.014396
     -1.87321     -0.24789      8.20067        -0.004855      0.002716      0.000369
     -1.86684     -0.30630     11.36456        -0.001054      0.001073      0.003448
     -0.67353      5.03923      6.39967        -0.008169      0.009589      0.008120
     -0.59988      1.95984      6.48191         0.009689     -0.007763      0.015216
     -0.55176      1.96770      3.33617         0.015514      0.003344     -0.006290
      0.73217     -1.93030      8.21391        -0.002876      0.002434     -0.011681
      0.76115     -1.93659     11.43325         0.006950      0.011945     -0.011771
      0.87797     -4.99696      8.28979        -0.010312     -0.005743     -0.015629
      2.08783      0.25152      3.40765        -0.014084      0.003041     -0.009402
      4.92721      1.88033      6.47320        -0.009119      0.004605      0.009423
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50377553 eV

  ML energy  without entropy=     -320.50377553  ML energy(sigma->0) =     -320.50377553

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.90093439 E(eV): -.32050378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      563  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56284   -12.44344   -14.38294     1.67458    -1.39575    -0.32432
  in kB     -27.00807   -24.77898   -28.64115     3.33463    -2.77940    -0.64582
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.008     -24.779     -28.641       3.335      -2.779      -0.646
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12584      0.25110      6.50579        -0.008223      0.017752      0.018262
      0.30127     -4.02689      4.78773         0.015067     -0.031031     -0.010553
      1.07218     -2.85390      4.76623         0.043864     -0.050703     -0.023158
      0.39345     -2.01923      5.02828         0.015130     -0.005032     -0.018819
     -2.47883      4.19409      8.65668         0.020100     -0.021985     -0.003643
      1.85126     -2.89662      5.54707         0.003509     -0.009757      0.001835
     -5.03101     -1.73752      9.72782        -0.008331      0.028518      0.006714
     -4.20897     -3.36744      7.80181        -0.004718      0.010865      0.021796
     -3.34417     -0.85407      7.87810        -0.004837      0.007784      0.001759
     -1.75419      0.12956      9.79206        -0.004240     -0.001898      0.001107
     -1.73618      1.35542      2.42313         0.002911      0.011682     -0.002097
     -1.72978      1.13475      7.35566        -0.006593      0.005655      0.004103
     -1.00974      1.87225      4.89641         0.035849     -0.029419      0.002578
     -0.80833      3.52093      6.95988        -0.005940     -0.000329     -0.014238
     -0.74553     -1.34159      7.77929        -0.003454      0.002150     -0.000592
     -0.52444     -1.04421     11.89842        -0.000424     -0.000819     -0.003868
     -4.36924      1.95624      9.66923        -0.011523     -0.017481      0.004897
      0.73854     -3.48914      7.67297        -0.000053     -0.000172     -0.000080
      0.84240      5.57393      6.66475        -0.005441      0.006807      0.009842
      0.78155      1.11904      3.01154         0.006301      0.009932     -0.036508
      0.88141     -1.86331      9.82448         0.005112      0.007635     -0.006361
      0.87947      1.44705      6.76239         0.002160      0.009251      0.049957
      1.45153     -4.93132      9.79992        -0.026258     -0.016669     -0.001298
      1.92130     -1.15929      7.50069        -0.002056     -0.005388     -0.012845
      1.95543     -0.38507      4.86898        -0.024479      0.023233      0.004335
     -2.07514      1.06870     12.21377         0.009020      0.005382     -0.002238
     -5.85236     -1.31915      7.24115        -0.000932      0.010162     -0.000542
     -1.76208      5.92154      7.21810        -0.010513     -0.020655      0.021218
     -0.58886     -5.66184      8.18469        -0.001360     -0.009350     -0.034328
      3.69990      0.90930      6.67299        -0.006239      0.008746      0.031766
      4.55326      3.40029      6.98796         0.006750      0.007964     -0.005318
     -4.60875     -1.83119      8.15847        -0.011549      0.022261      0.014278
     -1.87323     -0.24788      8.20067        -0.004853      0.002738      0.000379
     -1.86684     -0.30629     11.36457        -0.001110      0.001111      0.003436
     -0.67357      5.03927      6.39970        -0.008137      0.009585      0.007983
     -0.59984      1.95981      6.48197         0.009689     -0.007798      0.015108
     -0.55170      1.96771      3.33614         0.015384      0.003295     -0.006227
      0.73216     -1.93029      8.21386        -0.002892      0.002363     -0.011581
      0.76118     -1.93654     11.43321         0.006867      0.011889     -0.011696
      0.87793     -4.99699      8.28973        -0.010311     -0.005787     -0.015401
      2.08777      0.25154      3.40762        -0.014112      0.002936     -0.009330
      4.92717      1.88035      6.47324        -0.009136      0.004576      0.009369
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50401413 eV

  ML energy  without entropy=     -320.50401413  ML energy(sigma->0) =     -320.50401413

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.90280426 E(eV): -.32050401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      564  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56064   -12.44508   -14.38418     1.67129    -1.39545    -0.32575
  in kB     -27.00369   -24.78223   -28.64362     3.32808    -2.77879    -0.64868
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -27.004     -24.782     -28.643       3.328      -2.779      -0.649
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12581      0.25118      6.50587        -0.008218      0.017498      0.018110
      0.30141     -4.02718      4.78764         0.015215     -0.030692     -0.010514
      1.07258     -2.85437      4.76602         0.043957     -0.050368     -0.023058
      0.39400     -2.01942      5.02759         0.015161     -0.004967     -0.018744
     -2.47810      4.19328      8.65655         0.020069     -0.021895     -0.003632
      1.85138     -2.89698      5.54714         0.003570     -0.009690      0.001815
     -5.03106     -1.73733      9.72787        -0.008305      0.028460      0.006644
     -4.20900     -3.36737      7.80196        -0.004718      0.010802      0.021755
     -3.34421     -0.85401      7.87812        -0.004806      0.007743      0.001698
     -1.75422      0.12955      9.79207        -0.004285     -0.001850      0.001108
     -1.73616      1.35550      2.42312         0.002822      0.011631     -0.002026
     -1.72983      1.13479      7.35569        -0.006549      0.005654      0.004103
     -1.00949      1.87204      4.89643         0.035657     -0.029356      0.002570
     -0.80837      3.52093      6.95979        -0.005815     -0.000331     -0.014274
     -0.74555     -1.34158      7.77929        -0.003425      0.002178     -0.000546
     -0.52444     -1.04421     11.89839        -0.000449     -0.000795     -0.003864
     -4.36932      1.95611      9.66927        -0.011320     -0.017031      0.004748
      0.73854     -3.48914      7.67297        -0.000219     -0.000226     -0.000005
      0.84236      5.57398      6.66481        -0.005434      0.006790      0.009795
      0.78160      1.11911      3.01129         0.006247      0.009888     -0.036326
      0.88145     -1.86326      9.82443         0.005111      0.007622     -0.006315
      0.87949      1.44712      6.76274         0.002139      0.009101      0.049708
      1.45134     -4.93143      9.79991        -0.026037     -0.016576     -0.001254
      1.92128     -1.15933      7.50060        -0.002027     -0.005465     -0.012796
      1.95526     -0.38491      4.86901        -0.024504      0.023058      0.004301
     -2.07508      1.06874     12.21375         0.008916      0.005360     -0.002207
     -5.85237     -1.31908      7.24114        -0.000945      0.010106     -0.000551
     -1.76216      5.92139      7.21824        -0.010489     -0.020530      0.021043
     -0.58887     -5.66190      8.18444        -0.001322     -0.009468     -0.033887
      3.69986      0.90936      6.67321        -0.006243      0.008673      0.031474
      4.55331      3.40034      6.98792         0.006649      0.007920     -0.005310
     -4.60880     -1.83110      8.15853        -0.011499      0.022181      0.014160
     -1.87325     -0.24787      8.20067        -0.004851      0.002760      0.000390
     -1.86685     -0.30629     11.36459        -0.001166      0.001150      0.003423
     -0.67360      5.03930      6.39973        -0.008106      0.009581      0.007847
     -0.59980      1.95978      6.48203         0.009687     -0.007832      0.015000
     -0.55164      1.96772      3.33612         0.015255      0.003245     -0.006164
      0.73215     -1.93028      8.21381        -0.002907      0.002292     -0.011481
      0.76121     -1.93649     11.43316         0.006784      0.011833     -0.011621
      0.87789     -4.99701      8.28967        -0.010308     -0.005830     -0.015175
      2.08772      0.25155      3.40758        -0.014139      0.002833     -0.009258
      4.92713      1.88037      6.47328        -0.009153      0.004546      0.009315
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50425119 eV

  ML energy  without entropy=     -320.50425119  ML energy(sigma->0) =     -320.50425119

      MLFF:  cpu time      0.0099: real time      0.0204
     LOOP+:  cpu time      0.0099: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.90467278 E(eV): -.32050425E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      565  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55845   -12.44670   -14.38540     1.66802    -1.39514    -0.32719
  in kB     -26.99933   -24.78547   -28.64606     3.32158    -2.77818    -0.65155
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.999     -24.785     -28.646       3.321      -2.778      -0.652
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12578      0.25125      6.50594        -0.008213      0.017246      0.017959
      0.30154     -4.02746      4.78754         0.015352     -0.030367     -0.010474
      1.07298     -2.85484      4.76581         0.044050     -0.050036     -0.022957
      0.39455     -2.01961      5.02690         0.015192     -0.004902     -0.018669
     -2.47736      4.19247      8.65641         0.020040     -0.021807     -0.003621
      1.85151     -2.89734      5.54721         0.003630     -0.009624      0.001796
     -5.03112     -1.73713      9.72791        -0.008280      0.028401      0.006575
     -4.20903     -3.36729      7.80211        -0.004718      0.010738      0.021713
     -3.34424     -0.85396      7.87813        -0.004776      0.007702      0.001637
     -1.75425      0.12953      9.79208        -0.004328     -0.001802      0.001109
     -1.73614      1.35558      2.42310         0.002734      0.011580     -0.001954
     -1.72987      1.13483      7.35572        -0.006506      0.005654      0.004104
     -1.00925      1.87184      4.89645         0.035464     -0.029293      0.002562
     -0.80841      3.52093      6.95969        -0.005691     -0.000333     -0.014309
     -0.74558     -1.34156      7.77929        -0.003397      0.002205     -0.000502
     -0.52444     -1.04422     11.89837        -0.000474     -0.000772     -0.003859
     -4.36940      1.95599      9.66930        -0.011112     -0.016578      0.004601
      0.73855     -3.48914      7.67297        -0.000382     -0.000279      0.000069
      0.84232      5.57402      6.66488        -0.005426      0.006773      0.009748
      0.78164      1.11918      3.01104         0.006194      0.009844     -0.036147
      0.88148     -1.86321      9.82439         0.005110      0.007608     -0.006268
      0.87950      1.44718      6.76308         0.002117      0.008952      0.049461
      1.45116     -4.93154      9.79990        -0.025817     -0.016483     -0.001210
      1.92127     -1.15937      7.50052        -0.001999     -0.005541     -0.012748
      1.95509     -0.38475      4.86904        -0.024529      0.022884      0.004266
     -2.07502      1.06877     12.21373         0.008813      0.005339     -0.002176
     -5.85238     -1.31901      7.24114        -0.000959      0.010049     -0.000560
     -1.76223      5.92125      7.21839        -0.010464     -0.020407      0.020872
     -0.58888     -5.66197      8.18421        -0.001284     -0.009583     -0.033450
      3.69982      0.90942      6.67343        -0.006246      0.008600      0.031183
      4.55336      3.40040      6.98788         0.006548      0.007876     -0.005303
     -4.60884     -1.83101      8.15859        -0.011449      0.022100      0.014044
     -1.87326     -0.24786      8.20068        -0.004849      0.002782      0.000400
     -1.86685     -0.30628     11.36460        -0.001220      0.001188      0.003410
     -0.67363      5.03934      6.39976        -0.008075      0.009577      0.007713
     -0.59976      1.95975      6.48209         0.009685     -0.007865      0.014892
     -0.55158      1.96774      3.33609         0.015126      0.003196     -0.006102
      0.73214     -1.93027      8.21377        -0.002923      0.002222     -0.011382
      0.76123     -1.93645     11.43311         0.006701      0.011775     -0.011546
      0.87785     -4.99703      8.28960        -0.010305     -0.005872     -0.014952
      2.08766      0.25156      3.40754        -0.014165      0.002733     -0.009188
      4.92710      1.88039      6.47331        -0.009169      0.004517      0.009261
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50448673 eV

  ML energy  without entropy=     -320.50448673  ML energy(sigma->0) =     -320.50448673

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.90653996 E(eV): -.32050449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      566  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55627   -12.44831   -14.38660     1.66478    -1.39483    -0.32864
  in kB     -26.99498   -24.78868   -28.64845     3.31513    -2.77756    -0.65442
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.995     -24.789     -28.648       3.315      -2.778      -0.654
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12574      0.25132      6.50602        -0.008208      0.016997      0.017810
      0.30168     -4.02775      4.78744         0.015483     -0.030048     -0.010434
      1.07338     -2.85530      4.76559         0.044143     -0.049707     -0.022856
      0.39511     -2.01979      5.02621         0.015223     -0.004837     -0.018594
     -2.47663      4.19167      8.65628         0.020010     -0.021719     -0.003609
      1.85164     -2.89770      5.54728         0.003690     -0.009560      0.001777
     -5.03118     -1.73693      9.72796        -0.008254      0.028342      0.006506
     -4.20907     -3.36722      7.80226        -0.004718      0.010675      0.021670
     -3.34427     -0.85391      7.87814        -0.004746      0.007661      0.001577
     -1.75428      0.12952      9.79209        -0.004372     -0.001755      0.001109
     -1.73612      1.35566      2.42309         0.002646      0.011529     -0.001883
     -1.72992      1.13487      7.35575        -0.006463      0.005655      0.004105
     -1.00900      1.87164      4.89646         0.035272     -0.029228      0.002554
     -0.80846      3.52092      6.95959        -0.005569     -0.000335     -0.014343
     -0.74560     -1.34155      7.77928        -0.003369      0.002233     -0.000457
     -0.52444     -1.04422     11.89834        -0.000498     -0.000748     -0.003855
     -4.36948      1.95587      9.66934        -0.010905     -0.016126      0.004456
      0.73854     -3.48915      7.67296        -0.000545     -0.000331      0.000142
      0.84228      5.57407      6.66495        -0.005419      0.006757      0.009701
      0.78168      1.11925      3.01078         0.006143      0.009799     -0.035969
      0.88152     -1.86316      9.82434         0.005108      0.007593     -0.006223
      0.87952      1.44725      6.76342         0.002096      0.008805      0.049215
      1.45098     -4.93166      9.79989        -0.025599     -0.016390     -0.001167
      1.92126     -1.15940      7.50043        -0.001972     -0.005617     -0.012701
      1.95492     -0.38459      4.86907        -0.024553      0.022712      0.004232
     -2.07496      1.06881     12.21372         0.008712      0.005318     -0.002145
     -5.85238     -1.31894      7.24114        -0.000973      0.009992     -0.000568
     -1.76230      5.92111      7.21854        -0.010439     -0.020284      0.020703
     -0.58889     -5.66203      8.18397        -0.001247     -0.009696     -0.033017
      3.69978      0.90948      6.67365        -0.006248      0.008527      0.030895
      4.55341      3.40045      6.98785         0.006447      0.007832     -0.005295
     -4.60889     -1.83093      8.15864        -0.011399      0.022019      0.013928
     -1.87328     -0.24785      8.20068        -0.004847      0.002804      0.000410
     -1.86685     -0.30628     11.36461        -0.001274      0.001226      0.003398
     -0.67366      5.03938      6.39980        -0.008043      0.009572      0.007580
     -0.59973      1.95972      6.48215         0.009682     -0.007898      0.014784
     -0.55152      1.96775      3.33607         0.014998      0.003148     -0.006041
      0.73212     -1.93026      8.21372        -0.002938      0.002153     -0.011284
      0.76126     -1.93640     11.43307         0.006619      0.011718     -0.011471
      0.87781     -4.99705      8.28954        -0.010300     -0.005912     -0.014730
      2.08761      0.25157      3.40751        -0.014191      0.002635     -0.009118
      4.92706      1.88041      6.47335        -0.009183      0.004488      0.009207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50472076 eV

  ML energy  without entropy=     -320.50472076  ML energy(sigma->0) =     -320.50472076

      MLFF:  cpu time      0.0101: real time      0.0212
     LOOP+:  cpu time      0.0101: real time      0.0212

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.90840583 E(eV): -.32050472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      567  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55409   -12.44991   -14.38779     1.66157    -1.39451    -0.33008
  in kB     -26.99065   -24.79186   -28.65081     3.30873    -2.77694    -0.65731
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.991     -24.792     -28.651       3.309      -2.777      -0.657
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12571      0.25139      6.50609        -0.008202      0.016751      0.017662
      0.30182     -4.02803      4.78735         0.015614     -0.029729     -0.010393
      1.07378     -2.85576      4.76538         0.044235     -0.049382     -0.022754
      0.39566     -2.01997      5.02552         0.015255     -0.004773     -0.018519
     -2.47589      4.19086      8.65615         0.019981     -0.021632     -0.003597
      1.85177     -2.89806      5.54734         0.003749     -0.009497      0.001758
     -5.03123     -1.73674      9.72801        -0.008228      0.028283      0.006437
     -4.20910     -3.36714      7.80241        -0.004719      0.010612      0.021627
     -3.34431     -0.85385      7.87815        -0.004715      0.007620      0.001517
     -1.75431      0.12951      9.79209        -0.004414     -0.001708      0.001110
     -1.73610      1.35574      2.42307         0.002559      0.011478     -0.001813
     -1.72996      1.13490      7.35578        -0.006421      0.005655      0.004107
     -1.00876      1.87144      4.89648         0.035081     -0.029162      0.002546
     -0.80850      3.52092      6.95949        -0.005448     -0.000337     -0.014376
     -0.74563     -1.34153      7.77928        -0.003341      0.002262     -0.000414
     -0.52445     -1.04423     11.89831        -0.000523     -0.000724     -0.003851
     -4.36956      1.95575      9.66937        -0.010702     -0.015683      0.004312
      0.73854     -3.48915      7.67296        -0.000705     -0.000383      0.000214
      0.84225      5.57412      6.66502        -0.005411      0.006740      0.009654
      0.78173      1.11931      3.01053         0.006093      0.009755     -0.035793
      0.88155     -1.86310      9.82430         0.005106      0.007579     -0.006177
      0.87953      1.44731      6.76377         0.002074      0.008659      0.048971
      1.45080     -4.93177      9.79988        -0.025381     -0.016297     -0.001124
      1.92124     -1.15944      7.50034        -0.001945     -0.005693     -0.012656
      1.95476     -0.38443      4.86910        -0.024578      0.022543      0.004199
     -2.07489      1.06885     12.21370         0.008611      0.005297     -0.002114
     -5.85239     -1.31887      7.24113        -0.000986      0.009935     -0.000576
     -1.76237      5.92097      7.21868        -0.010413     -0.020162      0.020536
     -0.58890     -5.66210      8.18374        -0.001211     -0.009806     -0.032589
      3.69973      0.90954      6.67386        -0.006250      0.008453      0.030608
      4.55345      3.40051      6.98781         0.006346      0.007787     -0.005287
     -4.60894     -1.83084      8.15870        -0.011349      0.021938      0.013813
     -1.87330     -0.24784      8.20068        -0.004845      0.002827      0.000420
     -1.86686     -0.30628     11.36463        -0.001327      0.001263      0.003385
     -0.67369      5.03942      6.39983        -0.008013      0.009568      0.007449
     -0.59969      1.95969      6.48221         0.009678     -0.007929      0.014677
     -0.55146      1.96776      3.33604         0.014870      0.003100     -0.005981
      0.73211     -1.93025      8.21368        -0.002954      0.002085     -0.011187
      0.76129     -1.93635     11.43302         0.006537      0.011659     -0.011396
      0.87777     -4.99708      8.28948        -0.010295     -0.005950     -0.014511
      2.08755      0.25158      3.40747        -0.014216      0.002540     -0.009048
      4.92703      1.88042      6.47339        -0.009197      0.004459      0.009154
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50495332 eV

  ML energy  without entropy=     -320.50495332  ML energy(sigma->0) =     -320.50495332

      MLFF:  cpu time      0.0162: real time      0.0170
     LOOP+:  cpu time      0.0162: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.91027041 E(eV): -.32050495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      568  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55192   -12.45149   -14.38895     1.65839    -1.39420    -0.33154
  in kB     -26.98633   -24.79501   -28.65313     3.30240    -2.77631    -0.66020
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.986     -24.795     -28.653       3.302      -2.776      -0.660
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12568      0.25147      6.50617        -0.008195      0.016507      0.017516
      0.30196     -4.02831      4.78725         0.015747     -0.029407     -0.010352
      1.07419     -2.85623      4.76517         0.044326     -0.049061     -0.022652
      0.39622     -2.02015      5.02483         0.015288     -0.004710     -0.018445
     -2.47515      4.19006      8.65601         0.019953     -0.021546     -0.003584
      1.85190     -2.89841      5.54741         0.003807     -0.009435      0.001740
     -5.03129     -1.73654      9.72805        -0.008202      0.028224      0.006369
     -4.20913     -3.36707      7.80256        -0.004720      0.010549      0.021583
     -3.34434     -0.85380      7.87817        -0.004685      0.007579      0.001457
     -1.75434      0.12950      9.79210        -0.004456     -0.001661      0.001110
     -1.73608      1.35582      2.42306         0.002472      0.011426     -0.001742
     -1.73001      1.13494      7.35581        -0.006380      0.005656      0.004108
     -1.00851      1.87124      4.89650         0.034890     -0.029095      0.002538
     -0.80853      3.52092      6.95940        -0.005329     -0.000339     -0.014408
     -0.74565     -1.34152      7.77927        -0.003313      0.002290     -0.000371
     -0.52445     -1.04423     11.89829        -0.000546     -0.000701     -0.003846
     -4.36963      1.95564      9.66940        -0.010506     -0.015249      0.004169
      0.73854     -3.48915      7.67296        -0.000864     -0.000434      0.000285
      0.84221      5.57416      6.66508        -0.005403      0.006724      0.009607
      0.78177      1.11938      3.01028         0.006045      0.009710     -0.035619
      0.88159     -1.86305      9.82426         0.005104      0.007564     -0.006132
      0.87955      1.44737      6.76411         0.002052      0.008514      0.048727
      1.45062     -4.93189      9.79987        -0.025165     -0.016203     -0.001082
      1.92123     -1.15948      7.50025        -0.001918     -0.005770     -0.012612
      1.95459     -0.38427      4.86913        -0.024603      0.022376      0.004165
     -2.07483      1.06889     12.21369         0.008511      0.005276     -0.002084
     -5.85240     -1.31880      7.24113        -0.000999      0.009877     -0.000583
     -1.76244      5.92083      7.21883        -0.010387     -0.020041      0.020371
     -0.58891     -5.66216      8.18351        -0.001175     -0.009914     -0.032165
      3.69969      0.90960      6.67408        -0.006252      0.008380      0.030323
      4.55350      3.40056      6.98777         0.006245      0.007743     -0.005278
     -4.60898     -1.83075      8.15875        -0.011298      0.021857      0.013699
     -1.87332     -0.24782      8.20068        -0.004844      0.002849      0.000429
     -1.86686     -0.30627     11.36464        -0.001379      0.001301      0.003372
     -0.67372      5.03946      6.39986        -0.007982      0.009564      0.007319
     -0.59965      1.95966      6.48226         0.009673     -0.007960      0.014570
     -0.55140      1.96777      3.33602         0.014742      0.003052     -0.005921
      0.73210     -1.93024      8.21363        -0.002970      0.002017     -0.011091
      0.76131     -1.93631     11.43298         0.006456      0.011601     -0.011322
      0.87772     -4.99710      8.28943        -0.010288     -0.005987     -0.014293
      2.08750      0.25160      3.40743        -0.014240      0.002447     -0.008979
      4.92699      1.88044      6.47342        -0.009210      0.004430      0.009102
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50518442 eV

  ML energy  without entropy=     -320.50518442  ML energy(sigma->0) =     -320.50518442

      MLFF:  cpu time      0.0173: real time      0.0227
     LOOP+:  cpu time      0.0173: real time      0.0227

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.91213371 E(eV): -.32050518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      569  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54976   -12.45306   -14.39010     1.65524    -1.39388    -0.33299
  in kB     -26.98202   -24.79813   -28.65542     3.29613    -2.77567    -0.66309
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.982     -24.798     -28.655       3.296      -2.776      -0.663
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12564      0.25154      6.50624        -0.008189      0.016266      0.017371
      0.30210     -4.02859      4.78716         0.015880     -0.029084     -0.010310
      1.07459     -2.85668      4.76496         0.044417     -0.048744     -0.022548
      0.39679     -2.02033      5.02414         0.015320     -0.004647     -0.018371
     -2.47441      4.18926      8.65588         0.019925     -0.021461     -0.003572
      1.85204     -2.89876      5.54748         0.003865     -0.009375      0.001723
     -5.03135     -1.73635      9.72810        -0.008176      0.028165      0.006302
     -4.20916     -3.36699      7.80271        -0.004721      0.010486      0.021539
     -3.34437     -0.85375      7.87818        -0.004655      0.007537      0.001397
     -1.75437      0.12948      9.79211        -0.004498     -0.001615      0.001111
     -1.73606      1.35590      2.42305         0.002386      0.011374     -0.001672
     -1.73005      1.13498      7.35583        -0.006339      0.005658      0.004110
     -1.00827      1.87103      4.89652         0.034699     -0.029028      0.002530
     -0.80857      3.52092      6.95930        -0.005211     -0.000340     -0.014440
     -0.74567     -1.34150      7.77927        -0.003286      0.002318     -0.000328
     -0.52445     -1.04424     11.89826        -0.000570     -0.000678     -0.003842
     -4.36971      1.95553      9.66943        -0.010315     -0.014822      0.004028
      0.73854     -3.48915      7.67297        -0.001022     -0.000484      0.000354
      0.84217      5.57421      6.66515        -0.005395      0.006708      0.009559
      0.78181      1.11945      3.01004         0.005998      0.009666     -0.035447
      0.88162     -1.86300      9.82421         0.005102      0.007548     -0.006087
      0.87956      1.44743      6.76445         0.002029      0.008371      0.048486
      1.45045     -4.93200      9.79987        -0.024949     -0.016109     -0.001040
      1.92121     -1.15952      7.50016        -0.001892     -0.005846     -0.012570
      1.95442     -0.38412      4.86916        -0.024627      0.022210      0.004132
     -2.07477      1.06892     12.21367         0.008413      0.005256     -0.002054
     -5.85240     -1.31873      7.24113        -0.001012      0.009819     -0.000590
     -1.76252      5.92069      7.21897        -0.010360     -0.019921      0.020209
     -0.58892     -5.66223      8.18328        -0.001140     -0.010019     -0.031746
      3.69965      0.90966      6.67429        -0.006253      0.008306      0.030040
      4.55354      3.40062      6.98774         0.006144      0.007698     -0.005269
     -4.60903     -1.83067      8.15881        -0.011248      0.021775      0.013586
     -1.87334     -0.24781      8.20068        -0.004842      0.002872      0.000439
     -1.86687     -0.30627     11.36465        -0.001431      0.001338      0.003359
     -0.67376      5.03949      6.39989        -0.007951      0.009560      0.007191
     -0.59961      1.95963      6.48232         0.009667     -0.007990      0.014463
     -0.55134      1.96779      3.33600         0.014614      0.003005     -0.005862
      0.73209     -1.93023      8.21359        -0.002985      0.001950     -0.010995
      0.76134     -1.93626     11.43293         0.006375      0.011542     -0.011248
      0.87768     -4.99712      8.28937        -0.010281     -0.006022     -0.014077
      2.08744      0.25161      3.40740        -0.014264      0.002356     -0.008911
      4.92696      1.88046      6.47346        -0.009221      0.004401      0.009049
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50541409 eV

  ML energy  without entropy=     -320.50541409  ML energy(sigma->0) =     -320.50541409

      MLFF:  cpu time      0.0191: real time      0.0194
     LOOP+:  cpu time      0.0191: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.91399576 E(eV): -.32050541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      570  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54761   -12.45461   -14.39123     1.65212    -1.39356    -0.33445
  in kB     -26.97773   -24.80123   -28.65767     3.28992    -2.77503    -0.66600
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.978     -24.801     -28.658       3.290      -2.775      -0.666
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12561      0.25160      6.50631        -0.008182      0.016027      0.017228
      0.30225     -4.02886      4.78706         0.016010     -0.028764     -0.010267
      1.07500     -2.85714      4.76475         0.044506     -0.048431     -0.022445
      0.39735     -2.02051      5.02346         0.015353     -0.004584     -0.018297
     -2.47367      4.18845      8.65575         0.019898     -0.021377     -0.003559
      1.85218     -2.89912      5.54754         0.003922     -0.009316      0.001706
     -5.03141     -1.73615      9.72814        -0.008149      0.028106      0.006235
     -4.20920     -3.36692      7.80286        -0.004722      0.010423      0.021493
     -3.34441     -0.85369      7.87819        -0.004625      0.007495      0.001338
     -1.75440      0.12947      9.79212        -0.004539     -0.001569      0.001111
     -1.73604      1.35598      2.42303         0.002300      0.011322     -0.001602
     -1.73010      1.13502      7.35586        -0.006299      0.005660      0.004112
     -1.00802      1.87083      4.89653         0.034509     -0.028959      0.002521
     -0.80861      3.52091      6.95920        -0.005095     -0.000342     -0.014471
     -0.74570     -1.34149      7.77927        -0.003258      0.002347     -0.000286
     -0.52446     -1.04424     11.89823        -0.000593     -0.000655     -0.003838
     -4.36978      1.95542      9.66946        -0.010127     -0.014400      0.003888
      0.73853     -3.48915      7.67297        -0.001178     -0.000533      0.000423
      0.84213      5.57426      6.66522        -0.005387      0.006692      0.009512
      0.78185      1.11952      3.00979         0.005953      0.009621     -0.035277
      0.88166     -1.86295      9.82417         0.005099      0.007533     -0.006042
      0.87958      1.44749      6.76479         0.002007      0.008229      0.048245
      1.45027     -4.93211      9.79986        -0.024735     -0.016014     -0.000998
      1.92120     -1.15956      7.50008        -0.001867     -0.005922     -0.012529
      1.95425     -0.38396      4.86919        -0.024652      0.022047      0.004099
     -2.07471      1.06896     12.21366         0.008316      0.005236     -0.002024
     -5.85241     -1.31866      7.24112        -0.001025      0.009761     -0.000597
     -1.76259      5.92055      7.21911        -0.010333     -0.019802      0.020049
     -0.58893     -5.66230      8.18305        -0.001105     -0.010121     -0.031330
      3.69960      0.90971      6.67450        -0.006253      0.008233      0.029759
      4.55358      3.40067      6.98770         0.006044      0.007653     -0.005260
     -4.60907     -1.83058      8.15886        -0.011198      0.021692      0.013473
     -1.87336     -0.24780      8.20068        -0.004841      0.002895      0.000448
     -1.86687     -0.30626     11.36467        -0.001482      0.001375      0.003346
     -0.67379      5.03953      6.39992        -0.007921      0.009556      0.007064
     -0.59957      1.95960      6.48238         0.009660     -0.008019      0.014357
     -0.55128      1.96780      3.33597         0.014487      0.002958     -0.005803
      0.73208     -1.93022      8.21354        -0.003001      0.001884     -0.010901
      0.76137     -1.93621     11.43289         0.006294      0.011482     -0.011174
      0.87764     -4.99715      8.28931        -0.010273     -0.006057     -0.013863
      2.08738      0.25162      3.40736        -0.014286      0.002268     -0.008842
      4.92692      1.88048      6.47349        -0.009232      0.004372      0.008997
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50564233 eV

  ML energy  without entropy=     -320.50564233  ML energy(sigma->0) =     -320.50564233

      MLFF:  cpu time      0.0143: real time      0.0197
     LOOP+:  cpu time      0.0143: real time      0.0197

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.91585658 E(eV): -.32050564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      571  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54534   -12.45592   -14.39208     1.64886    -1.39349    -0.33573
  in kB     -26.97322   -24.80383   -28.65936     3.28342    -2.77489    -0.66854
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.973     -24.804     -28.659       3.283      -2.775      -0.669
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12558      0.25167      6.50638        -0.008175      0.015790      0.017087
      0.30240     -4.02914      4.78696         0.016136     -0.028450     -0.010223
      1.07541     -2.85760      4.76454         0.044596     -0.048122     -0.022341
      0.39792     -2.02069      5.02277         0.015386     -0.004522     -0.018224
     -2.47293      4.18765      8.65561         0.019872     -0.021293     -0.003546
      1.85232     -2.89947      5.54761         0.003979     -0.009259      0.001690
     -5.03146     -1.73595      9.72819        -0.008122      0.028047      0.006169
     -4.20923     -3.36685      7.80301        -0.004724      0.010360      0.021447
     -3.34444     -0.85364      7.87820        -0.004595      0.007454      0.001279
     -1.75443      0.12946      9.79212        -0.004580     -0.001523      0.001111
     -1.73602      1.35606      2.42302         0.002215      0.011269     -0.001533
     -1.73014      1.13506      7.35589        -0.006259      0.005662      0.004115
     -1.00778      1.87063      4.89655         0.034376     -0.028968      0.002595
     -0.80865      3.52091      6.95910        -0.004981     -0.000343     -0.014502
     -0.74572     -1.34147      7.77927        -0.003231      0.002376     -0.000245
     -0.52446     -1.04425     11.89821        -0.000616     -0.000632     -0.003834
     -4.36986      1.95531      9.66949        -0.009939     -0.013981      0.003750
      0.73853     -3.48916      7.67297        -0.001332     -0.000581      0.000491
      0.84210      5.57431      6.66528        -0.005378      0.006676      0.009465
      0.78190      1.11958      3.00954         0.005908      0.009578     -0.035109
      0.88170     -1.86289      9.82413         0.005096      0.007517     -0.005998
      0.87959      1.44755      6.76513         0.001984      0.008088      0.048007
      1.45010     -4.93223      9.79985        -0.024521     -0.015920     -0.000957
      1.92119     -1.15960      7.49999        -0.001841     -0.005998     -0.012489
      1.95407     -0.38380      4.86922        -0.024676      0.021885      0.004067
     -2.07465      1.06900     12.21364         0.008219      0.005216     -0.001995
     -5.85242     -1.31859      7.24112        -0.001038      0.009702     -0.000604
     -1.76266      5.92041      7.21925        -0.010305     -0.019684      0.019891
     -0.58893     -5.66237      8.18283        -0.001071     -0.010221     -0.030919
      3.69956      0.90977      6.67472        -0.006253      0.008159      0.029480
      4.55363      3.40073      6.98766         0.005943      0.007607     -0.005250
     -4.60911     -1.83049      8.15892        -0.011148      0.021610      0.013362
     -1.87338     -0.24779      8.20069        -0.004840      0.002918      0.000456
     -1.86688     -0.30626     11.36468        -0.001531      0.001412      0.003333
     -0.67382      5.03957      6.39995        -0.007891      0.009552      0.006938
     -0.59954      1.95957      6.48244         0.009653     -0.008047      0.014252
     -0.55123      1.96781      3.33595         0.014361      0.002912     -0.005745
      0.73207     -1.93021      8.21350        -0.003017      0.001819     -0.010807
      0.76139     -1.93617     11.43284         0.006158      0.011500     -0.011183
      0.87760     -4.99717      8.28925        -0.010265     -0.006090     -0.013652
      2.08733      0.25163      3.40733        -0.014308      0.002182     -0.008774
      4.92688      1.88049      6.47353        -0.009243      0.004343      0.008945
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50586918 eV

  ML energy  without entropy=     -320.50586918  ML energy(sigma->0) =     -320.50586918

      MLFF:  cpu time      0.0144: real time      0.0165
     LOOP+:  cpu time      0.0144: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.91771617 E(eV): -.32050587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      572  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54320   -12.45746   -14.39317     1.64579    -1.39316    -0.33719
  in kB     -26.96897   -24.80690   -28.66153     3.27731    -2.77424    -0.67145
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.969     -24.807     -28.661       3.277      -2.774      -0.671
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12554      0.25174      6.50646        -0.008168      0.015557      0.016946
      0.30254     -4.02941      4.78687         0.016257     -0.028141     -0.010179
      1.07583     -2.85805      4.76433         0.044685     -0.047816     -0.022237
      0.39849     -2.02086      5.02209         0.015419     -0.004460     -0.018150
     -2.47219      4.18685      8.65548         0.019846     -0.021210     -0.003533
      1.85246     -2.89982      5.54767         0.004035     -0.009203      0.001675
     -5.03152     -1.73576      9.72823        -0.008095      0.027988      0.006104
     -4.20926     -3.36677      7.80316        -0.004726      0.010297      0.021401
     -3.34447     -0.85359      7.87821        -0.004565      0.007411      0.001220
     -1.75446      0.12945      9.79213        -0.004620     -0.001477      0.001111
     -1.73601      1.35614      2.42301         0.002131      0.011217     -0.001463
     -1.73019      1.13510      7.35592        -0.006220      0.005664      0.004117
     -1.00754      1.87043      4.89657         0.034186     -0.028897      0.002577
     -0.80868      3.52091      6.95900        -0.004868     -0.000344     -0.014531
     -0.74574     -1.34145      7.77926        -0.003203      0.002404     -0.000204
     -0.52446     -1.04425     11.89818        -0.000640     -0.000608     -0.003829
     -4.36993      1.95521      9.66952        -0.009752     -0.013564      0.003613
      0.73852     -3.48916      7.67297        -0.001485     -0.000629      0.000558
      0.84206      5.57435      6.66535        -0.005370      0.006661      0.009417
      0.78194      1.11965      3.00929         0.005863      0.009535     -0.034943
      0.88173     -1.86284      9.82409         0.005093      0.007501     -0.005956
      0.87960      1.44761      6.76547         0.001962      0.007948      0.047770
      1.44992     -4.93234      9.79984        -0.024309     -0.015825     -0.000916
      1.92117     -1.15964      7.49990        -0.001817     -0.006074     -0.012450
      1.95390     -0.38365      4.86924        -0.024701      0.021726      0.004035
     -2.07459      1.06903     12.21363         0.008124      0.005197     -0.001966
     -5.85242     -1.31852      7.24111        -0.001052      0.009643     -0.000612
     -1.76273      5.92027      7.21940        -0.010277     -0.019566      0.019735
     -0.58894     -5.66244      8.18260        -0.001037     -0.010318     -0.030512
      3.69952      0.90983      6.67493        -0.006253      0.008085      0.029202
      4.55367      3.40078      6.98763         0.005843      0.007564     -0.005241
     -4.60916     -1.83041      8.15897        -0.011098      0.021528      0.013251
     -1.87340     -0.24778      8.20069        -0.004839      0.002941      0.000464
     -1.86689     -0.30625     11.36469        -0.001581      0.001449      0.003320
     -0.67385      5.03961      6.39997        -0.007862      0.009547      0.006815
     -0.59950      1.95954      6.48250         0.009646     -0.008075      0.014151
     -0.55117      1.96782      3.33593         0.014235      0.002864     -0.005684
      0.73206     -1.93021      8.21346        -0.003032      0.001754     -0.010716
      0.76142     -1.93612     11.43280         0.006081      0.011435     -0.011105
      0.87756     -4.99719      8.28920        -0.010256     -0.006121     -0.013442
      2.08727      0.25163      3.40729        -0.014330      0.002097     -0.008706
      4.92685      1.88051      6.47357        -0.009253      0.004315      0.008893
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50609469 eV

  ML energy  without entropy=     -320.50609469  ML energy(sigma->0) =     -320.50609469

      MLFF:  cpu time      0.0151: real time      0.0154
     LOOP+:  cpu time      0.0151: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.91957459 E(eV): -.32050609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      573  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54108   -12.45899   -14.39424     1.64275    -1.39283    -0.33864
  in kB     -26.96473   -24.80994   -28.66366     3.27125    -2.77359    -0.67435
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.965     -24.810     -28.664       3.271      -2.774      -0.674
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12551      0.25181      6.50653        -0.008161      0.015325      0.016807
      0.30269     -4.02968      4.78677         0.016376     -0.027836     -0.010135
      1.07624     -2.85850      4.76412         0.044774     -0.047514     -0.022133
      0.39906     -2.02103      5.02140         0.015453     -0.004399     -0.018077
     -2.47144      4.18605      8.65535         0.019820     -0.021127     -0.003520
      1.85261     -2.90016      5.54773         0.004091     -0.009148      0.001660
     -5.03158     -1.73556      9.72827        -0.008068      0.027928      0.006039
     -4.20930     -3.36670      7.80331        -0.004728      0.010234      0.021355
     -3.34450     -0.85354      7.87822        -0.004535      0.007369      0.001161
     -1.75449      0.12944      9.79214        -0.004660     -0.001432      0.001112
     -1.73599      1.35622      2.42300         0.002048      0.011164     -0.001393
     -1.73023      1.13514      7.35595        -0.006182      0.005667      0.004121
     -1.00729      1.87022      4.89659         0.033998     -0.028826      0.002554
     -0.80872      3.52091      6.95889        -0.004756     -0.000344     -0.014560
     -0.74576     -1.34144      7.77926        -0.003176      0.002433     -0.000164
     -0.52447     -1.04426     11.89815        -0.000664     -0.000584     -0.003825
     -4.37000      1.95510      9.66955        -0.009567     -0.013150      0.003478
      0.73851     -3.48916      7.67297        -0.001637     -0.000675      0.000623
      0.84202      5.57440      6.66542        -0.005361      0.006645      0.009370
      0.78198      1.11972      3.00904         0.005818      0.009493     -0.034778
      0.88177     -1.86279      9.82404         0.005090      0.007485     -0.005916
      0.87962      1.44767      6.76581         0.001940      0.007809      0.047534
      1.44975     -4.93245      9.79984        -0.024098     -0.015730     -0.000876
      1.92116     -1.15968      7.49981        -0.001792     -0.006149     -0.012412
      1.95373     -0.38349      4.86927        -0.024725      0.021568      0.004003
     -2.07454      1.06907     12.21362         0.008030      0.005177     -0.001937
     -5.85243     -1.31846      7.24111        -0.001067      0.009583     -0.000619
     -1.76281      5.92013      7.21954        -0.010248     -0.019449      0.019581
     -0.58895     -5.66251      8.18238        -0.001004     -0.010413     -0.030109
      3.69947      0.90989      6.67513        -0.006251      0.008012      0.028926
      4.55371      3.40083      6.98759         0.005744      0.007522     -0.005233
     -4.60920     -1.83032      8.15902        -0.011049      0.021446      0.013141
     -1.87342     -0.24777      8.20069        -0.004838      0.002965      0.000472
     -1.86689     -0.30625     11.36471        -0.001631      0.001486      0.003307
     -0.67388      5.03964      6.40000        -0.007832      0.009543      0.006692
     -0.59946      1.95950      6.48255         0.009639     -0.008102      0.014053
     -0.55111      1.96783      3.33590         0.014109      0.002817     -0.005622
      0.73204     -1.93020      8.21341        -0.003048      0.001691     -0.010625
      0.76144     -1.93608     11.43275         0.006005      0.011368     -0.011026
      0.87752     -4.99722      8.28914        -0.010246     -0.006152     -0.013233
      2.08721      0.25164      3.40726        -0.014350      0.002015     -0.008638
      4.92681      1.88053      6.47360        -0.009263      0.004287      0.008842
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50631885 eV

  ML energy  without entropy=     -320.50631885  ML energy(sigma->0) =     -320.50631885

      MLFF:  cpu time      0.0101: real time      0.0194
     LOOP+:  cpu time      0.0101: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.92143182 E(eV): -.32050632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      574  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53896   -12.46051   -14.39528     1.63973    -1.39251    -0.34010
  in kB     -26.96052   -24.81297   -28.66574     3.26524    -2.77294    -0.67725
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.960     -24.813     -28.666       3.265      -2.773      -0.677
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12547      0.25187      6.50660        -0.008153      0.015097      0.016670
      0.30284     -4.02994      4.78668         0.016492     -0.027532     -0.010090
      1.07666     -2.85895      4.76391         0.044862     -0.047215     -0.022029
      0.39964     -2.02120      5.02072         0.015487     -0.004338     -0.018003
     -2.47070      4.18526      8.65521         0.019794     -0.021046     -0.003506
      1.85276     -2.90051      5.54780         0.004146     -0.009094      0.001646
     -5.03163     -1.73536      9.72832        -0.008041      0.027869      0.005975
     -4.20933     -3.36663      7.80347        -0.004730      0.010170      0.021309
     -3.34454     -0.85348      7.87823        -0.004505      0.007326      0.001103
     -1.75453      0.12943      9.79215        -0.004699     -0.001387      0.001112
     -1.73598      1.35630      2.42299         0.001966      0.011111     -0.001324
     -1.73028      1.13518      7.35598        -0.006145      0.005670      0.004124
     -1.00705      1.87002      4.89661         0.033811     -0.028755      0.002530
     -0.80876      3.52091      6.95879        -0.004646     -0.000345     -0.014589
     -0.74579     -1.34142      7.77926        -0.003149      0.002462     -0.000124
     -0.52447     -1.04426     11.89813        -0.000688     -0.000559     -0.003820
     -4.37007      1.95501      9.66957        -0.009385     -0.012742      0.003344
      0.73850     -3.48917      7.67298        -0.001786     -0.000722      0.000688
      0.84198      5.57445      6.66548        -0.005352      0.006630      0.009322
      0.78202      1.11979      3.00880         0.005774      0.009452     -0.034615
      0.88180     -1.86274      9.82400         0.005086      0.007469     -0.005877
      0.87963      1.44773      6.76614         0.001917      0.007672      0.047301
      1.44957     -4.93256      9.79983        -0.023887     -0.015635     -0.000836
      1.92115     -1.15972      7.49972        -0.001768     -0.006225     -0.012376
      1.95356     -0.38334      4.86930        -0.024749      0.021411      0.003971
     -2.07448      1.06911     12.21360         0.007937      0.005158     -0.001908
     -5.85244     -1.31839      7.24111        -0.001082      0.009523     -0.000627
     -1.76288      5.91999      7.21968        -0.010219     -0.019334      0.019430
     -0.58896     -5.66258      8.18217        -0.000971     -0.010505     -0.029710
      3.69943      0.90995      6.67534        -0.006249      0.007938      0.028652
      4.55376      3.40089      6.98755         0.005645      0.007480     -0.005224
     -4.60925     -1.83023      8.15908        -0.011001      0.021363      0.013031
     -1.87344     -0.24776      8.20069        -0.004837      0.002988      0.000479
     -1.86690     -0.30624     11.36472        -0.001680      0.001523      0.003294
     -0.67391      5.03968      6.40003        -0.007803      0.009539      0.006571
     -0.59942      1.95947      6.48261         0.009632     -0.008129      0.013956
     -0.55105      1.96785      3.33588         0.013985      0.002769     -0.005561
      0.73203     -1.93019      8.21337        -0.003064      0.001628     -0.010536
      0.76147     -1.93603     11.43271         0.005931      0.011301     -0.010947
      0.87748     -4.99724      8.28909        -0.010236     -0.006181     -0.013027
      2.08716      0.25165      3.40722        -0.014369      0.001935     -0.008571
      4.92677      1.88055      6.47364        -0.009272      0.004260      0.008791
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50654167 eV

  ML energy  without entropy=     -320.50654167  ML energy(sigma->0) =     -320.50654167

      MLFF:  cpu time      0.0099: real time      0.0153
     LOOP+:  cpu time      0.0099: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.92328789 E(eV): -.32050654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      575  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53684   -12.46199   -14.39631     1.63672    -1.39219    -0.34155
  in kB     -26.95629   -24.81592   -28.66778     3.25925    -2.77231    -0.68014
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.956     -24.816     -28.668       3.259      -2.772      -0.680
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12544      0.25194      6.50667        -0.008146      0.014870      0.016533
      0.30300     -4.03021      4.78658         0.016608     -0.027230     -0.010045
      1.07708     -2.85940      4.76370         0.044950     -0.046920     -0.021924
      0.40022     -2.02137      5.02004         0.015521     -0.004278     -0.017930
     -2.46995      4.18446      8.65508         0.019772     -0.020969     -0.003491
      1.85291     -2.90086      5.54786         0.004201     -0.009042      0.001632
     -5.03169     -1.73516      9.72836        -0.008013      0.027810      0.005912
     -4.20936     -3.36656      7.80362        -0.004732      0.010107      0.021262
     -3.34457     -0.85343      7.87823        -0.004475      0.007284      0.001045
     -1.75456      0.12942      9.79216        -0.004737     -0.001343      0.001112
     -1.73596      1.35638      2.42298         0.001883      0.011058     -0.001255
     -1.73032      1.13522      7.35601        -0.006108      0.005673      0.004128
     -1.00681      1.86982      4.89662         0.033625     -0.028685      0.002509
     -0.80879      3.52090      6.95869        -0.004537     -0.000345     -0.014616
     -0.74581     -1.34140      7.77926        -0.003122      0.002491     -0.000084
     -0.52448     -1.04427     11.89810        -0.000711     -0.000535     -0.003815
     -4.37014      1.95491      9.66960        -0.009207     -0.012339      0.003211
      0.73849     -3.48917      7.67298        -0.001935     -0.000767      0.000752
      0.84195      5.57449      6.66555        -0.005343      0.006615      0.009275
      0.78206      1.11985      3.00855         0.005730      0.009411     -0.034454
      0.88184     -1.86268      9.82396         0.005082      0.007453     -0.005838
      0.87965      1.44778      6.76648         0.001895      0.007536      0.047069
      1.44940     -4.93268      9.79982        -0.023678     -0.015540     -0.000797
      1.92114     -1.15976      7.49964        -0.001744     -0.006300     -0.012340
      1.95338     -0.38319      4.86933        -0.024773      0.021257      0.003940
     -2.07442      1.06914     12.21359         0.007845      0.005140     -0.001880
     -5.85245     -1.31832      7.24110        -0.001096      0.009463     -0.000634
     -1.76295      5.91985      7.21981        -0.010189     -0.019219      0.019280
     -0.58897     -5.66265      8.18195        -0.000938     -0.010595     -0.029316
      3.69939      0.91000      6.67555        -0.006247      0.007864      0.028380
      4.55380      3.40094      6.98752         0.005544      0.007441     -0.005216
     -4.60929     -1.83015      8.15913        -0.010952      0.021281      0.012922
     -1.87346     -0.24774      8.20069        -0.004837      0.003012      0.000487
     -1.86690     -0.30623     11.36473        -0.001729      0.001560      0.003280
     -0.67395      5.03972      6.40006        -0.007774      0.009535      0.006452
     -0.59938      1.95944      6.48267         0.009624     -0.008155      0.013859
     -0.55100      1.96786      3.33586         0.013861      0.002721     -0.005501
      0.73202     -1.93018      8.21333        -0.003079      0.001566     -0.010449
      0.76149     -1.93598     11.43266         0.005855      0.011235     -0.010870
      0.87744     -4.99727      8.28903        -0.010225     -0.006209     -0.012823
      2.08710      0.25166      3.40719        -0.014388      0.001856     -0.008504
      4.92673      1.88056      6.47367        -0.009281      0.004232      0.008740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50676318 eV

  ML energy  without entropy=     -320.50676318  ML energy(sigma->0) =     -320.50676318

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.92514281 E(eV): -.32050676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      576  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53474   -12.46348   -14.39732     1.63375    -1.39187    -0.34300
  in kB     -26.95211   -24.81889   -28.66979     3.25334    -2.77167    -0.68303
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.952     -24.819     -28.670       3.253      -2.772      -0.683
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12541      0.25200      6.50674        -0.008139      0.014646      0.016398
      0.30315     -4.03047      4.78648         0.016722     -0.026929     -0.009999
      1.07750     -2.85985      4.76349         0.045036     -0.046629     -0.021819
      0.40080     -2.02153      5.01936         0.015555     -0.004218     -0.017858
     -2.46921      4.18366      8.65495         0.019747     -0.020889     -0.003476
      1.85306     -2.90120      5.54792         0.004256     -0.008990      0.001618
     -5.03175     -1.73497      9.72840        -0.007985      0.027750      0.005849
     -4.20940     -3.36648      7.80377        -0.004735      0.010044      0.021214
     -3.34460     -0.85338      7.87824        -0.004445      0.007241      0.000987
     -1.75459      0.12941      9.79216        -0.004775     -0.001299      0.001112
     -1.73595      1.35646      2.42297         0.001801      0.011004     -0.001186
     -1.73036      1.13526      7.35604        -0.006072      0.005677      0.004131
     -1.00657      1.86961      4.89664         0.033440     -0.028614      0.002492
     -0.80882      3.52090      6.95859        -0.004430     -0.000346     -0.014643
     -0.74583     -1.34139      7.77926        -0.003095      0.002520     -0.000045
     -0.52448     -1.04427     11.89807        -0.000734     -0.000511     -0.003811
     -4.37021      1.95482      9.66962        -0.009032     -0.011941      0.003080
      0.73848     -3.48918      7.67299        -0.002081     -0.000812      0.000815
      0.84191      5.57454      6.66562        -0.005334      0.006599      0.009228
      0.78210      1.11992      3.00830         0.005686      0.009371     -0.034295
      0.88187     -1.86263      9.82392         0.005078      0.007436     -0.005797
      0.87966      1.44784      6.76682         0.001873      0.007401      0.046838
      1.44923     -4.93279      9.79982        -0.023471     -0.015444     -0.000758
      1.92112     -1.15981      7.49955        -0.001721     -0.006374     -0.012306
      1.95321     -0.38303      4.86936        -0.024797      0.021104      0.003909
     -2.07436      1.06918     12.21357         0.007754      0.005121     -0.001851
     -5.85245     -1.31825      7.24110        -0.001110      0.009402     -0.000641
     -1.76302      5.91972      7.21995        -0.010158     -0.019105      0.019132
     -0.58897     -5.66273      8.18174        -0.000906     -0.010683     -0.028925
      3.69934      0.91006      6.67575        -0.006244      0.007791      0.028109
      4.55384      3.40099      6.98748         0.005446      0.007398     -0.005207
     -4.60934     -1.83006      8.15918        -0.010904      0.021197      0.012814
     -1.87348     -0.24773      8.20069        -0.004836      0.003035      0.000494
     -1.86691     -0.30623     11.36475        -0.001777      0.001596      0.003267
     -0.67398      5.03976      6.40008        -0.007745      0.009531      0.006334
     -0.59934      1.95941      6.48272         0.009615     -0.008180      0.013762
     -0.55094      1.96787      3.33583         0.013740      0.002674     -0.005442
      0.73201     -1.93018      8.21328        -0.003095      0.001505     -0.010362
      0.76151     -1.93594     11.43262         0.005779      0.011169     -0.010795
      0.87740     -4.99729      8.28898        -0.010213     -0.006236     -0.012621
      2.08704      0.25167      3.40715        -0.014406      0.001780     -0.008437
      4.92670      1.88058      6.47371        -0.009288      0.004205      0.008690
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50698339 eV

  ML energy  without entropy=     -320.50698339  ML energy(sigma->0) =     -320.50698339

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.92699662 E(eV): -.32050698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      577  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53265   -12.46496   -14.39830     1.63081    -1.39155    -0.34446
  in kB     -26.94795   -24.82182   -28.67175     3.24749    -2.77103    -0.68593
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.948     -24.822     -28.672       3.247      -2.771      -0.686
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12537      0.25207      6.50681        -0.008131      0.014424      0.016265
      0.30330     -4.03073      4.78639         0.016834     -0.026632     -0.009953
      1.07792     -2.86030      4.76329         0.045122     -0.046342     -0.021713
      0.40139     -2.02170      5.01868         0.015590     -0.004159     -0.017785
     -2.46846      4.18287      8.65482         0.019723     -0.020811     -0.003462
      1.85322     -2.90155      5.54799         0.004309     -0.008940      0.001606
     -5.03181     -1.73477      9.72844        -0.007957      0.027691      0.005786
     -4.20943     -3.36641      7.80392        -0.004737      0.009982      0.021166
     -3.34463     -0.85333      7.87825        -0.004416      0.007198      0.000930
     -1.75462      0.12940      9.79217        -0.004813     -0.001254      0.001111
     -1.73593      1.35654      2.42296         0.001719      0.010951     -0.001119
     -1.73041      1.13530      7.35607        -0.006036      0.005681      0.004135
     -1.00633      1.86941      4.89666         0.033257     -0.028544      0.002478
     -0.80886      3.52090      6.95848        -0.004324     -0.000347     -0.014669
     -0.74585     -1.34137      7.77926        -0.003069      0.002550     -0.000007
     -0.52449     -1.04428     11.89804        -0.000756     -0.000488     -0.003807
     -4.37027      1.95473      9.66965        -0.008860     -0.011547      0.002951
      0.73847     -3.48918      7.67299        -0.002226     -0.000856      0.000877
      0.84187      5.57459      6.66568        -0.005325      0.006584      0.009180
      0.78214      1.11999      3.00806         0.005643      0.009331     -0.034137
      0.88191     -1.86258      9.82388         0.005074      0.007419     -0.005757
      0.87967      1.44789      6.76715         0.001850      0.007268      0.046609
      1.44906     -4.93290      9.79981        -0.023264     -0.015349     -0.000719
      1.92111     -1.15985      7.49946        -0.001698     -0.006448     -0.012273
      1.95303     -0.38288      4.86939        -0.024821      0.020953      0.003879
     -2.07431      1.06922     12.21356         0.007663      0.005104     -0.001823
     -5.85246     -1.31818      7.24109        -0.001124      0.009342     -0.000648
     -1.76310      5.91958      7.22009        -0.010127     -0.018991      0.018986
     -0.58898     -5.66280      8.18153        -0.000875     -0.010768     -0.028538
      3.69930      0.91012      6.67596        -0.006240      0.007717      0.027840
      4.55388      3.40105      6.98744         0.005348      0.007353     -0.005197
     -4.60938     -1.82997      8.15924        -0.010855      0.021114      0.012707
     -1.87350     -0.24772      8.20070        -0.004836      0.003058      0.000502
     -1.86692     -0.30622     11.36476        -0.001824      0.001633      0.003253
     -0.67401      5.03980      6.40011        -0.007716      0.009528      0.006217
     -0.59930      1.95937      6.48278         0.009605     -0.008204      0.013664
     -0.55088      1.96788      3.33581         0.013619      0.002626     -0.005386
      0.73199     -1.93017      8.21324        -0.003111      0.001444     -0.010276
      0.76154     -1.93589     11.43258         0.005703      0.011106     -0.010722
      0.87736     -4.99732      8.28893        -0.010201     -0.006261     -0.012421
      2.08698      0.25168      3.40712        -0.014424      0.001706     -0.008370
      4.92666      1.88060      6.47375        -0.009295      0.004177      0.008640
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50720233 eV

  ML energy  without entropy=     -320.50720233  ML energy(sigma->0) =     -320.50720233

      MLFF:  cpu time      0.0119: real time      0.0120
     LOOP+:  cpu time      0.0119: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.92884932 E(eV): -.32050720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      578  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53056   -12.46642   -14.39927     1.62790    -1.39123    -0.34591
  in kB     -26.94380   -24.82473   -28.67368     3.24168    -2.77040    -0.68882
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.944     -24.825     -28.674       3.242      -2.770      -0.689
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12534      0.25213      6.50688        -0.008123      0.014204      0.016132
      0.30346     -4.03099      4.78629         0.016944     -0.026338     -0.009907
      1.07835     -2.86074      4.76308         0.045208     -0.046058     -0.021608
      0.40197     -2.02186      5.01800         0.015625     -0.004100     -0.017713
     -2.46771      4.18207      8.65468         0.019700     -0.020733     -0.003447
      1.85338     -2.90189      5.54805         0.004363     -0.008891      0.001593
     -5.03186     -1.73457      9.72849        -0.007929      0.027631      0.005724
     -4.20946     -3.36634      7.80407        -0.004740      0.009921      0.021117
     -3.34466     -0.85328      7.87826        -0.004386      0.007155      0.000873
     -1.75466      0.12939      9.79218        -0.004850     -0.001211      0.001111
     -1.73592      1.35661      2.42295         0.001638      0.010898     -0.001052
     -1.73045      1.13534      7.35609        -0.006001      0.005686      0.004138
     -1.00609      1.86920      4.89668         0.033075     -0.028475      0.002469
     -0.80889      3.52090      6.95838        -0.004219     -0.000347     -0.014695
     -0.74588     -1.34135      7.77926        -0.003042      0.002580      0.000031
     -0.52449     -1.04428     11.89802        -0.000776     -0.000466     -0.003802
     -4.37034      1.95464      9.66967        -0.008689     -0.011157      0.002823
      0.73845     -3.48919      7.67300        -0.002370     -0.000899      0.000938
      0.84183      5.57463      6.66575        -0.005316      0.006569      0.009133
      0.78219      1.12005      3.00781         0.005600      0.009292     -0.033981
      0.88195     -1.86252      9.82383         0.005069      0.007402     -0.005715
      0.87969      1.44795      6.76749         0.001827      0.007136      0.046382
      1.44890     -4.93301      9.79980        -0.023058     -0.015253     -0.000680
      1.92110     -1.15990      7.49937        -0.001675     -0.006522     -0.012242
      1.95286     -0.38273      4.86942        -0.024845      0.020804      0.003849
     -2.07425      1.06925     12.21355         0.007574      0.005086     -0.001795
     -5.85247     -1.31812      7.24109        -0.001137      0.009281     -0.000654
     -1.76317      5.91944      7.22023        -0.010096     -0.018879      0.018843
     -0.58899     -5.66287      8.18132        -0.000844     -0.010851     -0.028155
      3.69925      0.91017      6.67616        -0.006236      0.007644      0.027573
      4.55392      3.40110      6.98741         0.005250      0.007308     -0.005188
     -4.60943     -1.82989      8.15929        -0.010807      0.021030      0.012601
     -1.87351     -0.24771      8.20070        -0.004835      0.003081      0.000509
     -1.86692     -0.30622     11.36477        -0.001870      0.001669      0.003240
     -0.67404      5.03984      6.40014        -0.007687      0.009525      0.006102
     -0.59927      1.95934      6.48284         0.009594     -0.008228      0.013565
     -0.55083      1.96789      3.33579         0.013500      0.002579     -0.005332
      0.73198     -1.93016      8.21320        -0.003126      0.001384     -0.010191
      0.76156     -1.93585     11.43253         0.005625      0.011044     -0.010651
      0.87731     -4.99734      8.28887        -0.010188     -0.006286     -0.012223
      2.08692      0.25168      3.40708        -0.014440      0.001633     -0.008304
      4.92662      1.88062      6.47378        -0.009301      0.004150      0.008591
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50742001 eV

  ML energy  without entropy=     -320.50742001  ML energy(sigma->0) =     -320.50742001

      MLFF:  cpu time      0.0099: real time      0.0180
     LOOP+:  cpu time      0.0099: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.93070092 E(eV): -.32050742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      579  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52849   -12.46786   -14.40022     1.62501    -1.39092    -0.34736
  in kB     -26.93967   -24.82761   -28.67558     3.23592    -2.76978    -0.69172
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.940     -24.827     -28.675       3.236      -2.770      -0.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12530      0.25219      6.50695        -0.008115      0.013987      0.016001
      0.30362     -4.03124      4.78620         0.017051     -0.026048     -0.009861
      1.07877     -2.86118      4.76287         0.045293     -0.045778     -0.021501
      0.40256     -2.02202      5.01732         0.015660     -0.004041     -0.017640
     -2.46696      4.18128      8.65455         0.019677     -0.020657     -0.003431
      1.85354     -2.90223      5.54811         0.004415     -0.008843      0.001581
     -5.03192     -1.73438      9.72853        -0.007901      0.027572      0.005663
     -4.20950     -3.36627      7.80422        -0.004743      0.009859      0.021068
     -3.34470     -0.85322      7.87826        -0.004357      0.007112      0.000816
     -1.75469      0.12938      9.79219        -0.004887     -0.001167      0.001110
     -1.73591      1.35669      2.42294         0.001557      0.010844     -0.000985
     -1.73049      1.13538      7.35612        -0.005966      0.005691      0.004141
     -1.00586      1.86900      4.89670         0.032895     -0.028406      0.002463
     -0.80892      3.52089      6.95828        -0.004116     -0.000348     -0.014720
     -0.74590     -1.34133      7.77926        -0.003016      0.002610      0.000068
     -0.52450     -1.04428     11.89799        -0.000797     -0.000444     -0.003798
     -4.37040      1.95455      9.66969        -0.008521     -0.010769      0.002696
      0.73844     -3.48919      7.67300        -0.002512     -0.000942      0.000998
      0.84179      5.57468      6.66581        -0.005308      0.006553      0.009086
      0.78223      1.12012      3.00757         0.005558      0.009254     -0.033827
      0.88198     -1.86247      9.82379         0.005065      0.007385     -0.005674
      0.87970      1.44800      6.76782         0.001803      0.007006      0.046155
      1.44873     -4.93312      9.79980        -0.022854     -0.015157     -0.000642
      1.92109     -1.15994      7.49929        -0.001652     -0.006595     -0.012211
      1.95268     -0.38258      4.86944        -0.024870      0.020656      0.003819
     -2.07420      1.06929     12.21353         0.007486      0.005069     -0.001767
     -5.85248     -1.31805      7.24108        -0.001150      0.009221     -0.000659
     -1.76324      5.91931      7.22036        -0.010064     -0.018767      0.018701
     -0.58899     -5.66295      8.18111        -0.000813     -0.010932     -0.027775
      3.69921      0.91023      6.67636        -0.006232      0.007571      0.027308
      4.55396      3.40115      6.98737         0.005152      0.007263     -0.005177
     -4.60947     -1.82980      8.15934        -0.010758      0.020946      0.012495
     -1.87353     -0.24770      8.20070        -0.004835      0.003104      0.000516
     -1.86693     -0.30621     11.36479        -0.001916      0.001705      0.003226
     -0.67407      5.03988      6.40016        -0.007658      0.009522      0.005988
     -0.59923      1.95931      6.48289         0.009582     -0.008251      0.013466
     -0.55077      1.96790      3.33577         0.013382      0.002532     -0.005279
      0.73197     -1.93016      8.21316        -0.003142      0.001325     -0.010107
      0.76159     -1.93580     11.43249         0.005546      0.010983     -0.010583
      0.87727     -4.99737      8.28882        -0.010175     -0.006309     -0.012027
      2.08687      0.25169      3.40705        -0.014456      0.001562     -0.008239
      4.92658      1.88063      6.47382        -0.009307      0.004122      0.008541
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50763644 eV

  ML energy  without entropy=     -320.50763644  ML energy(sigma->0) =     -320.50763644

      MLFF:  cpu time      0.0108: real time      0.0132
     LOOP+:  cpu time      0.0108: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.93255145 E(eV): -.32050764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      580  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52642   -12.46929   -14.40116     1.62214    -1.39061    -0.34882
  in kB     -26.93555   -24.83046   -28.67743     3.23021    -2.76915    -0.69461
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.935     -24.830     -28.677       3.230      -2.769      -0.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12527      0.25225      6.50702        -0.008107      0.013771      0.015871
      0.30378     -4.03149      4.78611         0.017156     -0.025761     -0.009815
      1.07920     -2.86162      4.76267         0.045377     -0.045501     -0.021395
      0.40316     -2.02218      5.01664         0.015695     -0.003983     -0.017568
     -2.46621      4.18049      8.65442         0.019654     -0.020582     -0.003415
      1.85370     -2.90257      5.54817         0.004468     -0.008796      0.001570
     -5.03198     -1.73418      9.72857        -0.007873      0.027512      0.005602
     -4.20953     -3.36620      7.80437        -0.004747      0.009798      0.021019
     -3.34473     -0.85317      7.87827        -0.004328      0.007068      0.000759
     -1.75473      0.12937      9.79219        -0.004923     -0.001124      0.001109
     -1.73589      1.35677      2.42293         0.001477      0.010791     -0.000919
     -1.73054      1.13542      7.35615        -0.005932      0.005696      0.004144
     -1.00562      1.86880      4.89671         0.032716     -0.028337      0.002459
     -0.80895      3.52089      6.95817        -0.004014     -0.000348     -0.014744
     -0.74592     -1.34131      7.77926        -0.002990      0.002640      0.000104
     -0.52450     -1.04429     11.89796        -0.000816     -0.000422     -0.003794
     -4.37047      1.95447      9.66971        -0.008355     -0.010385      0.002571
      0.73842     -3.48920      7.67301        -0.002652     -0.000984      0.001056
      0.84176      5.57473      6.66588        -0.005298      0.006538      0.009038
      0.78227      1.12019      3.00733         0.005516      0.009216     -0.033674
      0.88202     -1.86242      9.82375         0.005060      0.007367     -0.005632
      0.87971      1.44805      6.76815         0.001780      0.006876      0.045930
      1.44856     -4.93323      9.79979        -0.022651     -0.015062     -0.000605
      1.92107     -1.15999      7.49920        -0.001630     -0.006667     -0.012181
      1.95250     -0.38243      4.86947        -0.024894      0.020510      0.003789
     -2.07414      1.06932     12.21352         0.007398      0.005052     -0.001740
     -5.85248     -1.31798      7.24108        -0.001162      0.009160     -0.000664
     -1.76331      5.91917      7.22050        -0.010032     -0.018656      0.018561
     -0.58900     -5.66303      8.18091        -0.000783     -0.011010     -0.027400
      3.69916      0.91028      6.67656        -0.006227      0.007498      0.027044
      4.55399      3.40120      6.98733         0.005055      0.007217     -0.005167
     -4.60952     -1.82972      8.15939        -0.010710      0.020861      0.012390
     -1.87355     -0.24768      8.20070        -0.004835      0.003127      0.000523
     -1.86694     -0.30620     11.36480        -0.001961      0.001741      0.003213
     -0.67410      5.03991      6.40019        -0.007629      0.009518      0.005875
     -0.59919      1.95927      6.48295         0.009569     -0.008273      0.013367
     -0.55071      1.96791      3.33575         0.013264      0.002485     -0.005228
      0.73196     -1.93015      8.21312        -0.003157      0.001267     -0.010024
      0.76161     -1.93576     11.43244         0.005467      0.010923     -0.010517
      0.87723     -4.99739      8.28877        -0.010161     -0.006331     -0.011833
      2.08681      0.25170      3.40701        -0.014471      0.001493     -0.008173
      4.92655      1.88065      6.47385        -0.009312      0.004094      0.008492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50785166 eV

  ML energy  without entropy=     -320.50785166  ML energy(sigma->0) =     -320.50785166

      MLFF:  cpu time      0.0118: real time      0.0122
     LOOP+:  cpu time      0.0118: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.93440093 E(eV): -.32050785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      581  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52437   -12.47071   -14.40207     1.61929    -1.39029    -0.35027
  in kB     -26.93146   -24.83328   -28.67926     3.22455    -2.76853    -0.69750
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.931     -24.833     -28.679       3.224      -2.768      -0.698
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12523      0.25231      6.50709        -0.008099      0.013558      0.015743
      0.30394     -4.03175      4.78601         0.017260     -0.025476     -0.009768
      1.07963     -2.86206      4.76246         0.045461     -0.045228     -0.021288
      0.40375     -2.02234      5.01597         0.015730     -0.003925     -0.017497
     -2.46546      4.17970      8.65429         0.019632     -0.020508     -0.003399
      1.85387     -2.90291      5.54823         0.004520     -0.008751      0.001559
     -5.03203     -1.73398      9.72861        -0.007844      0.027453      0.005542
     -4.20956     -3.36613      7.80452        -0.004750      0.009737      0.020969
     -3.34476     -0.85312      7.87828        -0.004299      0.007025      0.000703
     -1.75476      0.12936      9.79220        -0.004959     -0.001081      0.001108
     -1.73588      1.35685      2.42293         0.001397      0.010737     -0.000854
     -1.73058      1.13546      7.35618        -0.005899      0.005702      0.004147
     -1.00538      1.86859      4.89673         0.032539     -0.028268      0.002456
     -0.80898      3.52089      6.95807        -0.003914     -0.000349     -0.014768
     -0.74594     -1.34130      7.77926        -0.002964      0.002670      0.000140
     -0.52451     -1.04429     11.89794        -0.000836     -0.000400     -0.003790
     -4.37053      1.95439      9.66973        -0.008191     -0.010006      0.002447
      0.73841     -3.48921      7.67301        -0.002791     -0.001025      0.001114
      0.84172      5.57477      6.66595        -0.005289      0.006524      0.008991
      0.78231      1.12025      3.00708         0.005474      0.009179     -0.033523
      0.88206     -1.86236      9.82371         0.005055      0.007350     -0.005591
      0.87973      1.44810      6.76848         0.001756      0.006748      0.045707
      1.44840     -4.93334      9.79979        -0.022450     -0.014966     -0.000568
      1.92106     -1.16003      7.49911        -0.001608     -0.006740     -0.012152
      1.95233     -0.38228      4.86950        -0.024918      0.020366      0.003760
     -2.07409      1.06936     12.21351         0.007312      0.005035     -0.001713
     -5.85249     -1.31792      7.24107        -0.001174      0.009099     -0.000669
     -1.76338      5.91904      7.22063        -0.009999     -0.018546      0.018423
     -0.58900     -5.66310      8.18071        -0.000753     -0.011087     -0.027028
      3.69912      0.91034      6.67675        -0.006222      0.007426      0.026782
      4.55403      3.40126      6.98729         0.004958      0.007171     -0.005156
     -4.60956     -1.82963      8.15944        -0.010662      0.020777      0.012287
     -1.87357     -0.24767      8.20070        -0.004836      0.003150      0.000530
     -1.86695     -0.30620     11.36481        -0.002005      0.001777      0.003199
     -0.67413      5.03995      6.40021        -0.007601      0.009515      0.005764
     -0.59915      1.95924      6.48300         0.009556     -0.008294      0.013269
     -0.55066      1.96792      3.33572         0.013148      0.002439     -0.005177
      0.73194     -1.93015      8.21307        -0.003172      0.001210     -0.009941
      0.76163     -1.93571     11.43240         0.005387      0.010865     -0.010452
      0.87719     -4.99742      8.28872        -0.010146     -0.006352     -0.011640
      2.08675      0.25171      3.40698        -0.014486      0.001426     -0.008109
      4.92651      1.88067      6.47389        -0.009316      0.004066      0.008443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50806567 eV

  ML energy  without entropy=     -320.50806567  ML energy(sigma->0) =     -320.50806567

      MLFF:  cpu time      0.0101: real time      0.0163
     LOOP+:  cpu time      0.0101: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.93624936 E(eV): -.32050807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      582  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52232   -12.47211   -14.40297     1.61647    -1.38998    -0.35171
  in kB     -26.92738   -24.83607   -28.68104     3.21893    -2.76792    -0.70038
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.927     -24.836     -28.681       3.219      -2.768      -0.700
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12520      0.25237      6.50715        -0.008091      0.013348      0.015615
      0.30410     -4.03200      4.78592         0.017362     -0.025193     -0.009721
      1.08007     -2.86250      4.76225         0.045544     -0.044958     -0.021180
      0.40435     -2.02249      5.01529         0.015766     -0.003868     -0.017425
     -2.46471      4.17891      8.65416         0.019611     -0.020434     -0.003383
      1.85404     -2.90325      5.54829         0.004571     -0.008706      0.001548
     -5.03209     -1.73378      9.72865        -0.007816      0.027393      0.005482
     -4.20960     -3.36605      7.80467        -0.004753      0.009677      0.020918
     -3.34479     -0.85307      7.87828        -0.004270      0.006982      0.000647
     -1.75480      0.12935      9.79221        -0.004995     -0.001038      0.001107
     -1.73587      1.35693      2.42292         0.001319      0.010683     -0.000788
     -1.73062      1.13550      7.35621        -0.005866      0.005707      0.004150
     -1.00515      1.86839      4.89675         0.032364     -0.028200      0.002453
     -0.80901      3.52089      6.95796        -0.003815     -0.000349     -0.014791
     -0.74596     -1.34128      7.77926        -0.002939      0.002700      0.000175
     -0.52451     -1.04429     11.89791        -0.000855     -0.000379     -0.003786
     -4.37059      1.95431      9.66975        -0.008031     -0.009630      0.002325
      0.73839     -3.48921      7.67302        -0.002929     -0.001066      0.001171
      0.84168      5.57482      6.66601        -0.005280      0.006509      0.008944
      0.78235      1.12032      3.00684         0.005433      0.009142     -0.033373
      0.88209     -1.86231      9.82367         0.005049      0.007331     -0.005551
      0.87974      1.44815      6.76881         0.001733      0.006622      0.045485
      1.44823     -4.93344      9.79978        -0.022249     -0.014870     -0.000531
      1.92105     -1.16008      7.49902        -0.001587     -0.006812     -0.012123
      1.95215     -0.38213      4.86953        -0.024942      0.020223      0.003731
     -2.07403      1.06940     12.21350         0.007227      0.005018     -0.001686
     -5.85250     -1.31785      7.24107        -0.001187      0.009038     -0.000674
     -1.76346      5.91890      7.22077        -0.009966     -0.018436      0.018286
     -0.58901     -5.66318      8.18051        -0.000724     -0.011161     -0.026660
      3.69907      0.91039      6.67695        -0.006217      0.007353      0.026522
      4.55407      3.40131      6.98726         0.004861      0.007126     -0.005145
     -4.60960     -1.82955      8.15950        -0.010614      0.020692      0.012184
     -1.87359     -0.24766      8.20071        -0.004836      0.003173      0.000536
     -1.86695     -0.30619     11.36483        -0.002048      0.001812      0.003186
     -0.67417      5.03999      6.40024        -0.007572      0.009512      0.005654
     -0.59911      1.95921      6.48306         0.009542     -0.008315      0.013171
     -0.55060      1.96793      3.33570         0.013032      0.002392     -0.005127
      0.73193     -1.93014      8.21303        -0.003188      0.001153     -0.009859
      0.76165     -1.93567     11.43236         0.005307      0.010807     -0.010389
      0.87715     -4.99744      8.28867        -0.010132     -0.006372     -0.011449
      2.08669      0.25171      3.40695        -0.014499      0.001360     -0.008044
      4.92647      1.88068      6.47392        -0.009320      0.004037      0.008394
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50827851 eV

  ML energy  without entropy=     -320.50827851  ML energy(sigma->0) =     -320.50827851

      MLFF:  cpu time      0.0101: real time      0.0153
     LOOP+:  cpu time      0.0101: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.93809678 E(eV): -.32050828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      583  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52028   -12.47350   -14.40385     1.61368    -1.38967    -0.35316
  in kB     -26.92332   -24.83884   -28.68279     3.21336    -2.76730    -0.70326
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.923     -24.839     -28.683       3.213      -2.767      -0.703
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12516      0.25243      6.50722        -0.008083      0.013139      0.015489
      0.30427     -4.03224      4.78582         0.017462     -0.024914     -0.009675
      1.08050     -2.86294      4.76205         0.045627     -0.044692     -0.021072
      0.40495     -2.02264      5.01462         0.015802     -0.003812     -0.017354
     -2.46395      4.17812      8.65403         0.019590     -0.020362     -0.003366
      1.85421     -2.90359      5.54835         0.004622     -0.008663      0.001538
     -5.03215     -1.73358      9.72869        -0.007787      0.027333      0.005423
     -4.20963     -3.36598      7.80482        -0.004757      0.009616      0.020867
     -3.34482     -0.85302      7.87829        -0.004241      0.006938      0.000592
     -1.75483      0.12934      9.79222        -0.005030     -0.000995      0.001106
     -1.73586      1.35700      2.42291         0.001241      0.010629     -0.000723
     -1.73066      1.13554      7.35624        -0.005834      0.005713      0.004154
     -1.00491      1.86819      4.89677         0.032190     -0.028133      0.002450
     -0.80904      3.52088      6.95785        -0.003717     -0.000348     -0.014813
     -0.74599     -1.34126      7.77926        -0.002913      0.002730      0.000210
     -0.52452     -1.04430     11.89788        -0.000874     -0.000357     -0.003782
     -4.37065      1.95424      9.66977        -0.007873     -0.009258      0.002205
      0.73837     -3.48922      7.67303        -0.003065     -0.001106      0.001227
      0.84164      5.57487      6.66608        -0.005270      0.006494      0.008897
      0.78239      1.12039      3.00660         0.005392      0.009105     -0.033225
      0.88213     -1.86226      9.82363         0.005044      0.007313     -0.005511
      0.87975      1.44820      6.76914         0.001709      0.006496      0.045264
      1.44807     -4.93355      9.79978        -0.022050     -0.014774     -0.000495
      1.92104     -1.16013      7.49894        -0.001566     -0.006883     -0.012096
      1.95197     -0.38199      4.86955        -0.024967      0.020081      0.003702
     -2.07398      1.06943     12.21348         0.007142      0.005002     -0.001659
     -5.85251     -1.31778      7.24106        -0.001199      0.008977     -0.000679
     -1.76353      5.91877      7.22090        -0.009932     -0.018327      0.018152
     -0.58902     -5.66326      8.18031        -0.000695     -0.011234     -0.026295
      3.69903      0.91045      6.67714        -0.006211      0.007280      0.026263
      4.55411      3.40136      6.98722         0.004764      0.007081     -0.005134
     -4.60965     -1.82946      8.15955        -0.010566      0.020608      0.012082
     -1.87361     -0.24765      8.20071        -0.004837      0.003196      0.000542
     -1.86696     -0.30618     11.36484        -0.002091      0.001847      0.003172
     -0.67420      5.04003      6.40026        -0.007544      0.009508      0.005545
     -0.59907      1.95917      6.48311         0.009527     -0.008335      0.013075
     -0.55055      1.96794      3.33568         0.012917      0.002346     -0.005076
      0.73192     -1.93014      8.21299        -0.003203      0.001098     -0.009778
      0.76168     -1.93562     11.43231         0.005227      0.010749     -0.010326
      0.87711     -4.99747      8.28863        -0.010116     -0.006391     -0.011260
      2.08663      0.25172      3.40691        -0.014512      0.001296     -0.007980
      4.92643      1.88070      6.47396        -0.009324      0.004009      0.008346
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50849017 eV

  ML energy  without entropy=     -320.50849017  ML energy(sigma->0) =     -320.50849017

      MLFF:  cpu time      0.0114: real time      0.0124
     LOOP+:  cpu time      0.0114: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.93994319 E(eV): -.32050849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      584  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51825   -12.47488   -14.40470     1.61090    -1.38937    -0.35460
  in kB     -26.91927   -24.84158   -28.68450     3.20783    -2.76668    -0.70613
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.919     -24.841     -28.684       3.208      -2.767      -0.706
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12513      0.25249      6.50729        -0.008076      0.012934      0.015364
      0.30443     -4.03249      4.78573         0.017561     -0.024637     -0.009628
      1.08094     -2.86337      4.76185         0.045709     -0.044429     -0.020964
      0.40556     -2.02279      5.01395         0.015838     -0.003755     -0.017283
     -2.46320      4.17733      8.65390         0.019569     -0.020291     -0.003349
      1.85438     -2.90392      5.54841         0.004673     -0.008620      0.001529
     -5.03220     -1.73339      9.72873        -0.007758      0.027274      0.005365
     -4.20967     -3.36591      7.80498        -0.004760      0.009555      0.020816
     -3.34485     -0.85297      7.87829        -0.004212      0.006895      0.000536
     -1.75487      0.12934      9.79223        -0.005064     -0.000953      0.001105
     -1.73585      1.35708      2.42291         0.001164      0.010575     -0.000658
     -1.73071      1.13558      7.35627        -0.005802      0.005718      0.004157
     -1.00468      1.86798      4.89678         0.032018     -0.028066      0.002446
     -0.80907      3.52088      6.95775        -0.003620     -0.000348     -0.014835
     -0.74601     -1.34124      7.77926        -0.002887      0.002760      0.000244
     -0.52453     -1.04430     11.89785        -0.000893     -0.000335     -0.003778
     -4.37071      1.95417      9.66979        -0.007718     -0.008890      0.002085
      0.73835     -3.48923      7.67304        -0.003199     -0.001145      0.001282
      0.84160      5.57492      6.66614        -0.005260      0.006480      0.008851
      0.78243      1.12045      3.00636         0.005352      0.009069     -0.033078
      0.88216     -1.86221      9.82359         0.005038      0.007295     -0.005473
      0.87976      1.44825      6.76947         0.001686      0.006372      0.045045
      1.44791     -4.93366      9.79978        -0.021852     -0.014678     -0.000459
      1.92103     -1.16018      7.49885        -0.001545     -0.006954     -0.012069
      1.95179     -0.38184      4.86958        -0.024991      0.019941      0.003673
     -2.07393      1.06947     12.21347         0.007059      0.004986     -0.001632
     -5.85252     -1.31772      7.24106        -0.001212      0.008916     -0.000684
     -1.76360      5.91863      7.22104        -0.009898     -0.018218      0.018019
     -0.58902     -5.66334      8.18012        -0.000667     -0.011304     -0.025934
      3.69898      0.91050      6.67734        -0.006205      0.007208      0.026006
      4.55414      3.40141      6.98718         0.004667      0.007036     -0.005123
     -4.60969     -1.82937      8.15960        -0.010518      0.020523      0.011981
     -1.87363     -0.24763      8.20071        -0.004838      0.003220      0.000548
     -1.86697     -0.30617     11.36485        -0.002133      0.001881      0.003159
     -0.67423      5.04007      6.40029        -0.007516      0.009504      0.005438
     -0.59903      1.95914      6.48317         0.009512     -0.008354      0.012980
     -0.55050      1.96795      3.33566         0.012802      0.002300     -0.005026
      0.73191     -1.93013      8.21295        -0.003218      0.001043     -0.009697
      0.76170     -1.93558     11.43227         0.005147      0.010691     -0.010265
      0.87707     -4.99750      8.28858        -0.010100     -0.006409     -0.011073
      2.08657      0.25172      3.40688        -0.014524      0.001233     -0.007916
      4.92639      1.88072      6.47399        -0.009327      0.003980      0.008297
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50870069 eV

  ML energy  without entropy=     -320.50870069  ML energy(sigma->0) =     -320.50870069

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.94178862 E(eV): -.32050870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      585  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51625   -12.47624   -14.40557     1.60815    -1.38906    -0.35602
  in kB     -26.91530   -24.84430   -28.68622     3.20235    -2.76607    -0.70895
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.915     -24.844     -28.686       3.202      -2.766      -0.709
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12510      0.25255      6.50736        -0.008068      0.012730      0.015239
      0.30460     -4.03273      4.78564         0.017657     -0.024363     -0.009581
      1.08137     -2.86380      4.76164         0.045791     -0.044170     -0.020856
      0.40616     -2.02294      5.01328         0.015874     -0.003700     -0.017212
     -2.46244      4.17654      8.65377         0.019549     -0.020221     -0.003332
      1.85456     -2.90426      5.54847         0.004723     -0.008579      0.001520
     -5.03226     -1.73319      9.72877        -0.007729      0.027214      0.005307
     -4.20970     -3.36584      7.80513        -0.004764      0.009494      0.020765
     -3.34488     -0.85292      7.87830        -0.004183      0.006851      0.000482
     -1.75490      0.12933      9.79223        -0.005099     -0.000911      0.001104
     -1.73584      1.35716      2.42290         0.001087      0.010521     -0.000594
     -1.73075      1.13563      7.35630        -0.005771      0.005724      0.004161
     -1.00444      1.86778      4.89680         0.031847     -0.027999      0.002442
     -0.80910      3.52088      6.95764        -0.003525     -0.000347     -0.014856
     -0.74603     -1.34122      7.77926        -0.002861      0.002790      0.000278
     -0.52453     -1.04430     11.89783        -0.000912     -0.000314     -0.003775
     -4.37077      1.95410      9.66981        -0.007565     -0.008526      0.001968
      0.73833     -3.48923      7.67305        -0.003332     -0.001183      0.001336
      0.84157      5.57496      6.66621        -0.005249      0.006466      0.008804
      0.78246      1.12052      3.00612         0.005312      0.009033     -0.032933
      0.88220     -1.86215      9.82355         0.005032      0.007276     -0.005435
      0.87978      1.44830      6.76980         0.001662      0.006249      0.044827
      1.44775     -4.93377      9.79977        -0.021655     -0.014583     -0.000424
      1.92101     -1.16023      7.49876        -0.001525     -0.007025     -0.012043
      1.95161     -0.38169      4.86961        -0.025016      0.019803      0.003644
     -2.07388      1.06951     12.21346         0.006981      0.004969     -0.001610
     -5.85253     -1.31765      7.24105        -0.001225      0.008855     -0.000689
     -1.76367      5.91850      7.22117        -0.009864     -0.018111      0.017888
     -0.58903     -5.66342      8.17992        -0.000639     -0.011372     -0.025577
      3.69894      0.91055      6.67753        -0.006203      0.007135      0.025755
      4.55418      3.40146      6.98715         0.004571      0.006992     -0.005112
     -4.60973     -1.82929      8.15965        -0.010471      0.020439      0.011881
     -1.87365     -0.24762      8.20071        -0.004839      0.003243      0.000553
     -1.86698     -0.30617     11.36487        -0.002174      0.001916      0.003145
     -0.67426      5.04011      6.40031        -0.007487      0.009500      0.005332
     -0.59899      1.95911      6.48322         0.009497     -0.008373      0.012886
     -0.55044      1.96796      3.33564         0.012688      0.002255     -0.004976
      0.73189     -1.93013      8.21291        -0.003233      0.000989     -0.009618
      0.76172     -1.93553     11.43223         0.005068      0.010634     -0.010204
      0.87702     -4.99752      8.28853        -0.010084     -0.006426     -0.010888
      2.08651      0.25173      3.40685        -0.014536      0.001172     -0.007853
      4.92636      1.88073      6.47403        -0.009330      0.003952      0.008249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50891009 eV

  ML energy  without entropy=     -320.50891009  ML energy(sigma->0) =     -320.50891009

      MLFF:  cpu time      0.0098: real time      0.0156
     LOOP+:  cpu time      0.0098: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.94363308 E(eV): -.32050891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      586  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51424   -12.47760   -14.40639     1.60542    -1.38875    -0.35746
  in kB     -26.91130   -24.84700   -28.68787     3.19692    -2.76546    -0.71182
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.911     -24.847     -28.688       3.197      -2.765      -0.712
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12506      0.25260      6.50742        -0.008061      0.012529      0.015116
      0.30477     -4.03297      4.78554         0.017752     -0.024091     -0.009533
      1.08181     -2.86423      4.76144         0.045872     -0.043914     -0.020747
      0.40677     -2.02309      5.01261         0.015910     -0.003644     -0.017141
     -2.46169      4.17576      8.65364         0.019530     -0.020152     -0.003315
      1.85474     -2.90459      5.54853         0.004773     -0.008538      0.001511
     -5.03232     -1.73299      9.72881        -0.007700      0.027154      0.005250
     -4.20974     -3.36577      7.80528        -0.004768      0.009434      0.020713
     -3.34491     -0.85287      7.87830        -0.004155      0.006807      0.000427
     -1.75494      0.12932      9.79224        -0.005132     -0.000870      0.001103
     -1.73583      1.35724      2.42289         0.001011      0.010467     -0.000530
     -1.73079      1.13567      7.35633        -0.005741      0.005730      0.004164
     -1.00421      1.86758      4.89682         0.031678     -0.027933      0.002436
     -0.80912      3.52088      6.95753        -0.003431     -0.000346     -0.014876
     -0.74605     -1.34120      7.77926        -0.002836      0.002820      0.000312
     -0.52454     -1.04430     11.89780        -0.000931     -0.000292     -0.003771
     -4.37083      1.95403      9.66982        -0.007414     -0.008164      0.001851
      0.73831     -3.48924      7.67305        -0.003463     -0.001221      0.001389
      0.84153      5.57501      6.66627        -0.005239      0.006451      0.008758
      0.78250      1.12059      3.00588         0.005272      0.008998     -0.032789
      0.88224     -1.86210      9.82351         0.005026      0.007257     -0.005397
      0.87979      1.44835      6.77013         0.001638      0.006127      0.044611
      1.44759     -4.93388      9.79977        -0.021460     -0.014487     -0.000389
      1.92100     -1.16028      7.49867        -0.001505     -0.007095     -0.012017
      1.95143     -0.38155      4.86963        -0.025040      0.019666      0.003616
     -2.07382      1.06954     12.21345         0.006899      0.004954     -0.001584
     -5.85254     -1.31759      7.24105        -0.001238      0.008793     -0.000694
     -1.76374      5.91837      7.22130        -0.009829     -0.018004      0.017759
     -0.58903     -5.66350      8.17973        -0.000612     -0.011439     -0.025223
      3.69889      0.91060      6.67772        -0.006195      0.007063      0.025501
      4.55421      3.40151      6.98711         0.004475      0.006948     -0.005101
     -4.60978     -1.82920      8.15970        -0.010424      0.020354      0.011781
     -1.87367     -0.24761      8.20072        -0.004840      0.003267      0.000558
     -1.86699     -0.30616     11.36488        -0.002214      0.001950      0.003131
     -0.67429      5.04015      6.40033        -0.007459      0.009497      0.005227
     -0.59895      1.95907      6.48328         0.009482     -0.008391      0.012793
     -0.55039      1.96797      3.33562         0.012575      0.002209     -0.004926
      0.73188     -1.93012      8.21287        -0.003248      0.000936     -0.009539
      0.76174     -1.93549     11.43219         0.004988      0.010577     -0.010144
      0.87698     -4.99755      8.28848        -0.010067     -0.006442     -0.010705
      2.08645      0.25174      3.40681        -0.014547      0.001113     -0.007790
      4.92632      1.88075      6.47406        -0.009333      0.003923      0.008201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50911837 eV

  ML energy  without entropy=     -320.50911837  ML energy(sigma->0) =     -320.50911837

      MLFF:  cpu time      0.0101: real time      0.0143
     LOOP+:  cpu time      0.0101: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.94547659 E(eV): -.32050912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      587  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51233   -12.47901   -14.40726     1.60279    -1.38851    -0.35882
  in kB     -26.90749   -24.84980   -28.68959     3.19168    -2.76498    -0.71453
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.907     -24.850     -28.689       3.192      -2.765      -0.715
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12503      0.25266      6.50749        -0.008053      0.012329      0.014995
      0.30494     -4.03321      4.78545         0.017846     -0.023823     -0.009486
      1.08226     -2.86466      4.76124         0.045953     -0.043662     -0.020638
      0.40738     -2.02324      5.01194         0.015946     -0.003590     -0.017071
     -2.46093      4.17497      8.65351         0.019511     -0.020084     -0.003297
      1.85492     -2.90493      5.54859         0.004822     -0.008499      0.001503
     -5.03237     -1.73279      9.72885        -0.007671      0.027094      0.005193
     -4.20977     -3.36571      7.80543        -0.004772      0.009373      0.020661
     -3.34494     -0.85282      7.87831        -0.004126      0.006764      0.000373
     -1.75498      0.12931      9.79225        -0.005166     -0.000829      0.001102
     -1.73582      1.35731      2.42289         0.000936      0.010413     -0.000466
     -1.73083      1.13571      7.35636        -0.005711      0.005736      0.004168
     -1.00398      1.86737      4.89684         0.031538     -0.027891      0.002408
     -0.80915      3.52087      6.95743        -0.003338     -0.000345     -0.014896
     -0.74607     -1.34118      7.77926        -0.002810      0.002850      0.000345
     -0.52454     -1.04431     11.89777        -0.000950     -0.000271     -0.003767
     -4.37088      1.95396      9.66984        -0.007266     -0.007807      0.001736
      0.73828     -3.48925      7.67306        -0.003593     -0.001258      0.001442
      0.84149      5.57506      6.66633        -0.005229      0.006437      0.008711
      0.78254      1.12065      3.00564         0.005233      0.008963     -0.032646
      0.88227     -1.86205      9.82347         0.005020      0.007238     -0.005361
      0.87980      1.44839      6.77046         0.001615      0.006007      0.044397
      1.44743     -4.93398      9.79977        -0.021266     -0.014391     -0.000354
      1.92099     -1.16033      7.49858        -0.001485     -0.007165     -0.011993
      1.95125     -0.38140      4.86966        -0.025065      0.019530      0.003588
     -2.07377      1.06958     12.21343         0.006818      0.004939     -0.001558
     -5.85254     -1.31752      7.24105        -0.001251      0.008731     -0.000698
     -1.76382      5.91823      7.22143        -0.009822     -0.017873      0.017653
     -0.58904     -5.66358      8.17954        -0.000585     -0.011503     -0.024873
      3.69885      0.91066      6.67791        -0.006187      0.006991      0.025249
      4.55424      3.40157      6.98707         0.004379      0.006905     -0.005090
     -4.60982     -1.82912      8.15975        -0.010377      0.020270      0.011683
     -1.87369     -0.24759      8.20072        -0.004841      0.003291      0.000563
     -1.86700     -0.30615     11.36489        -0.002254      0.001984      0.003118
     -0.67432      5.04019      6.40035        -0.007431      0.009493      0.005123
     -0.59891      1.95904      6.48333         0.009466     -0.008408      0.012702
     -0.55034      1.96798      3.33560         0.012463      0.002164     -0.004876
      0.73187     -1.93012      8.21283        -0.003262      0.000884     -0.009461
      0.76176     -1.93545     11.43214         0.004909      0.010520     -0.010085
      0.87694     -4.99757      8.28844        -0.010050     -0.006457     -0.010523
      2.08639      0.25174      3.40678        -0.014557      0.001055     -0.007727
      4.92628      1.88077      6.47409        -0.009336      0.003895      0.008153
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50932556 eV

  ML energy  without entropy=     -320.50932556  ML energy(sigma->0) =     -320.50932556

      MLFF:  cpu time      0.0108: real time      0.0129
     LOOP+:  cpu time      0.0108: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.94731916 E(eV): -.32050933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      588  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51034   -12.48034   -14.40805     1.60011    -1.38821    -0.36025
  in kB     -26.90353   -24.85245   -28.69115     3.18634    -2.76438    -0.71738
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.903     -24.852     -28.691       3.186      -2.764      -0.717
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12499      0.25271      6.50756        -0.008046      0.012132      0.014874
      0.30511     -4.03345      4.78536         0.017938     -0.023557     -0.009438
      1.08270     -2.86509      4.76103         0.046033     -0.043413     -0.020529
      0.40800     -2.02338      5.01127         0.015983     -0.003535     -0.017001
     -2.46017      4.17419      8.65338         0.019492     -0.020017     -0.003279
      1.85510     -2.90526      5.54865         0.004871     -0.008461      0.001495
     -5.03243     -1.73260      9.72889        -0.007642      0.027035      0.005138
     -4.20980     -3.36564      7.80558        -0.004776      0.009313      0.020609
     -3.34497     -0.85277      7.87831        -0.004098      0.006720      0.000320
     -1.75501      0.12931      9.79226        -0.005199     -0.000788      0.001101
     -1.73581      1.35739      2.42289         0.000861      0.010359     -0.000403
     -1.73088      1.13575      7.35639        -0.005682      0.005742      0.004172
     -1.00374      1.86717      4.89686         0.031371     -0.027826      0.002405
     -0.80918      3.52087      6.95732        -0.003247     -0.000343     -0.014914
     -0.74609     -1.34116      7.77926        -0.002785      0.002880      0.000377
     -0.52455     -1.04431     11.89774        -0.000968     -0.000249     -0.003763
     -4.37094      1.95390      9.66985        -0.007121     -0.007452      0.001623
      0.73826     -3.48926      7.67307        -0.003721     -0.001295      0.001493
      0.84145      5.57510      6.66640        -0.005218      0.006423      0.008665
      0.78258      1.12072      3.00540         0.005194      0.008929     -0.032505
      0.88231     -1.86199      9.82343         0.005013      0.007219     -0.005325
      0.87981      1.44844      6.77078         0.001591      0.005888      0.044184
      1.44727     -4.93409      9.79976        -0.021073     -0.014296     -0.000320
      1.92098     -1.16038      7.49850        -0.001465     -0.007234     -0.011968
      1.95106     -0.38126      4.86969        -0.025090      0.019395      0.003560
     -2.07372      1.06961     12.21342         0.006738      0.004924     -0.001531
     -5.85255     -1.31746      7.24104        -0.001264      0.008670     -0.000703
     -1.76389      5.91810      7.22156        -0.009784     -0.017771      0.017524
     -0.58904     -5.66367      8.17936        -0.000558     -0.011565     -0.024526
      3.69880      0.91071      6.67810        -0.006179      0.006920      0.024999
      4.55428      3.40162      6.98703         0.004284      0.006862     -0.005079
     -4.60986     -1.82904      8.15980        -0.010330      0.020185      0.011585
     -1.87371     -0.24758      8.20072        -0.004843      0.003314      0.000567
     -1.86701     -0.30614     11.36490        -0.002293      0.002018      0.003104
     -0.67435      5.04023      6.40038        -0.007405      0.009491      0.005022
     -0.59887      1.95900      6.48338         0.009449     -0.008425      0.012611
     -0.55028      1.96799      3.33558         0.012352      0.002118     -0.004827
      0.73185     -1.93011      8.21279        -0.003277      0.000832     -0.009385
      0.76179     -1.93540     11.43210         0.004831      0.010463     -0.010027
      0.87690     -4.99760      8.28839        -0.010033     -0.006471     -0.010344
      2.08633      0.25175      3.40675        -0.014567      0.001000     -0.007664
      4.92624      1.88078      6.47413        -0.009338      0.003867      0.008105
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50953170 eV

  ML energy  without entropy=     -320.50953170  ML energy(sigma->0) =     -320.50953170

      MLFF:  cpu time      0.0120: real time      0.0124
     LOOP+:  cpu time      0.0120: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.94916083 E(eV): -.32050953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      589  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50837   -12.48166   -14.40882     1.59745    -1.38791    -0.36168
  in kB     -26.89960   -24.85508   -28.69269     3.18105    -2.76378    -0.72023
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.899     -24.855     -28.693       3.181      -2.764      -0.720
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12496      0.25277      6.50762        -0.008040      0.011938      0.014754
      0.30528     -4.03368      4.78526         0.018028     -0.023294     -0.009391
      1.08314     -2.86552      4.76083         0.046114     -0.043167     -0.020420
      0.40862     -2.02352      5.01060         0.016020     -0.003481     -0.016931
     -2.45941      4.17340      8.65325         0.019474     -0.019950     -0.003261
      1.85528     -2.90559      5.54871         0.004920     -0.008423      0.001488
     -5.03248     -1.73240      9.72893        -0.007612      0.026975      0.005083
     -4.20984     -3.36557      7.80573        -0.004780      0.009254      0.020556
     -3.34500     -0.85272      7.87831        -0.004070      0.006676      0.000266
     -1.75505      0.12930      9.79227        -0.005231     -0.000747      0.001100
     -1.73581      1.35746      2.42288         0.000787      0.010305     -0.000341
     -1.73092      1.13579      7.35642        -0.005653      0.005749      0.004175
     -1.00351      1.86696      4.89687         0.031206     -0.027761      0.002403
     -0.80920      3.52087      6.95721        -0.003157     -0.000342     -0.014933
     -0.74611     -1.34114      7.77927        -0.002760      0.002911      0.000409
     -0.52456     -1.04431     11.89772        -0.000987     -0.000228     -0.003759
     -4.37099      1.95384      9.66987        -0.006978     -0.007102      0.001511
      0.73824     -3.48927      7.67308        -0.003848     -0.001331      0.001544
      0.84141      5.57515      6.66646        -0.005208      0.006409      0.008619
      0.78262      1.12078      3.00516         0.005155      0.008896     -0.032365
      0.88235     -1.86194      9.82339         0.005006      0.007200     -0.005290
      0.87983      1.44848      6.77111         0.001568      0.005770      0.043973
      1.44711     -4.93419      9.79976        -0.020881     -0.014201     -0.000286
      1.92097     -1.16043      7.49841        -0.001446     -0.007302     -0.011945
      1.95088     -0.38112      4.86971        -0.025115      0.019262      0.003533
     -2.07367      1.06965     12.21341         0.006659      0.004909     -0.001506
     -5.85256     -1.31740      7.24103        -0.001278      0.008608     -0.000707
     -1.76396      5.91797      7.22169        -0.009745     -0.017671      0.017395
     -0.58905     -5.66375      8.17917        -0.000531     -0.011626     -0.024183
      3.69876      0.91076      6.67828        -0.006171      0.006848      0.024750
      4.55431      3.40167      6.98700         0.004189      0.006820     -0.005068
     -4.60991     -1.82895      8.15984        -0.010284      0.020100      0.011487
     -1.87373     -0.24757      8.20072        -0.004844      0.003338      0.000572
     -1.86701     -0.30614     11.36492        -0.002332      0.002052      0.003090
     -0.67438      5.04027      6.40040        -0.007380      0.009490      0.004924
     -0.59883      1.95897      6.48344         0.009433     -0.008442      0.012521
     -0.55023      1.96800      3.33555         0.012243      0.002073     -0.004780
      0.73184     -1.93011      8.21275        -0.003291      0.000781     -0.009309
      0.76181     -1.93536     11.43206         0.004752      0.010405     -0.009970
      0.87686     -4.99763      8.28835        -0.010015     -0.006484     -0.010166
      2.08627      0.25175      3.40672        -0.014577      0.000947     -0.007600
      4.92620      1.88080      6.47416        -0.009339      0.003839      0.008058
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50973677 eV

  ML energy  without entropy=     -320.50973677  ML energy(sigma->0) =     -320.50973677

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.95100160 E(eV): -.32050974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      590  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50640   -12.48296   -14.40957     1.59482    -1.38761    -0.36311
  in kB     -26.89569   -24.85768   -28.69419     3.17580    -2.76319    -0.72306
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.896     -24.858     -28.694       3.176      -2.763      -0.723
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12492      0.25282      6.50769        -0.008033      0.011745      0.014635
      0.30545     -4.03391      4.78517         0.018117     -0.023033     -0.009343
      1.08359     -2.86594      4.76063         0.046193     -0.042925     -0.020310
      0.40924     -2.02366      5.00994         0.016057     -0.003428     -0.016861
     -2.45865      4.17262      8.65312         0.019456     -0.019885     -0.003243
      1.85547     -2.90592      5.54877         0.004968     -0.008387      0.001481
     -5.03254     -1.73220      9.72896        -0.007583      0.026915      0.005028
     -4.20987     -3.36550      7.80588        -0.004785      0.009194      0.020504
     -3.34503     -0.85267      7.87832        -0.004041      0.006632      0.000214
     -1.75509      0.12930      9.79227        -0.005264     -0.000707      0.001098
     -1.73580      1.35754      2.42288         0.000713      0.010251     -0.000279
     -1.73096      1.13583      7.35645        -0.005625      0.005756      0.004178
     -1.00328      1.86676      4.89689         0.031042     -0.027696      0.002401
     -0.80923      3.52087      6.95710        -0.003068     -0.000340     -0.014950
     -0.74613     -1.34112      7.77927        -0.002735      0.002941      0.000441
     -0.52456     -1.04431     11.89769        -0.001005     -0.000207     -0.003756
     -4.37105      1.95378      9.66988        -0.006838     -0.006754      0.001400
      0.73821     -3.48928      7.67309        -0.003973     -0.001366      0.001594
      0.84137      5.57520      6.66653        -0.005198      0.006395      0.008573
      0.78266      1.12085      3.00492         0.005117      0.008862     -0.032226
      0.88238     -1.86189      9.82335         0.005000      0.007180     -0.005255
      0.87984      1.44853      6.77143         0.001544      0.005653      0.043763
      1.44696     -4.93430      9.79976        -0.020691     -0.014105     -0.000253
      1.92096     -1.16048      7.49832        -0.001427     -0.007370     -0.011922
      1.95070     -0.38097      4.86974        -0.025140      0.019131      0.003506
     -2.07362      1.06969     12.21340         0.006580      0.004894     -0.001480
     -5.85257     -1.31733      7.24103        -0.001291      0.008546     -0.000712
     -1.76403      5.91784      7.22182        -0.009705     -0.017571      0.017267
     -0.58905     -5.66383      8.17899        -0.000505     -0.011684     -0.023842
      3.69871      0.91081      6.67847        -0.006163      0.006776      0.024503
      4.55434      3.40172      6.98696         0.004095      0.006777     -0.005057
     -4.60995     -1.82887      8.15989        -0.010237      0.020015      0.011391
     -1.87375     -0.24755      8.20072        -0.004846      0.003361      0.000576
     -1.86702     -0.30613     11.36493        -0.002370      0.002086      0.003076
     -0.67441      5.04031      6.40042        -0.007355      0.009489      0.004826
     -0.59879      1.95893      6.48349         0.009416     -0.008458      0.012432
     -0.55018      1.96801      3.33553         0.012135      0.002027     -0.004734
      0.73183     -1.93011      8.21271        -0.003306      0.000731     -0.009235
      0.76183     -1.93531     11.43202         0.004674      0.010348     -0.009913
      0.87682     -4.99765      8.28830        -0.009996     -0.006496     -0.009990
      2.08621      0.25175      3.40668        -0.014587      0.000896     -0.007537
      4.92616      1.88082      6.47420        -0.009341      0.003811      0.008011
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.50994080 eV

  ML energy  without entropy=     -320.50994080  ML energy(sigma->0) =     -320.50994080

      MLFF:  cpu time      0.0100: real time      0.0152
     LOOP+:  cpu time      0.0100: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.95284148 E(eV): -.32050994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      591  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50445   -12.48426   -14.41031     1.59220    -1.38732    -0.36453
  in kB     -26.89180   -24.86027   -28.69565     3.17060    -2.76260    -0.72589
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.892     -24.860     -28.696       3.171      -2.763      -0.726
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12489      0.25287      6.50775        -0.008026      0.011555      0.014517
      0.30563     -4.03414      4.78508         0.018204     -0.022776     -0.009295
      1.08404     -2.86637      4.76043         0.046273     -0.042686     -0.020201
      0.40986     -2.02380      5.00927         0.016094     -0.003375     -0.016792
     -2.45789      4.17184      8.65299         0.019439     -0.019821     -0.003224
      1.85566     -2.90625      5.54883         0.005016     -0.008351      0.001475
     -5.03260     -1.73200      9.72900        -0.007554      0.026855      0.004974
     -4.20991     -3.36543      7.80603        -0.004789      0.009135      0.020451
     -3.34506     -0.85262      7.87832        -0.004013      0.006588      0.000161
     -1.75513      0.12929      9.79228        -0.005295     -0.000666      0.001097
     -1.73579      1.35762      2.42287         0.000640      0.010196     -0.000217
     -1.73100      1.13588      7.35648        -0.005598      0.005763      0.004181
     -1.00305      1.86656      4.89691         0.030881     -0.027632      0.002398
     -0.80925      3.52086      6.95699        -0.002980     -0.000339     -0.014968
     -0.74615     -1.34110      7.77927        -0.002710      0.002972      0.000472
     -0.52457     -1.04432     11.89766        -0.001023     -0.000185     -0.003752
     -4.37110      1.95373      9.66989        -0.006700     -0.006410      0.001291
      0.73818     -3.48929      7.67310        -0.004097     -0.001400      0.001643
      0.84134      5.57524      6.66659        -0.005188      0.006381      0.008528
      0.78270      1.12091      3.00468         0.005080      0.008830     -0.032089
      0.88242     -1.86184      9.82331         0.004993      0.007161     -0.005220
      0.87985      1.44857      6.77176         0.001520      0.005538      0.043555
      1.44680     -4.93440      9.79975        -0.020502     -0.014010     -0.000220
      1.92095     -1.16053      7.49823        -0.001409     -0.007437     -0.011899
      1.95052     -0.38083      4.86977        -0.025165      0.019000      0.003479
     -2.07357      1.06972     12.21339         0.006503      0.004879     -0.001455
     -5.85258     -1.31727      7.24102        -0.001304      0.008484     -0.000716
     -1.76410      5.91771      7.22195        -0.009666     -0.017472      0.017142
     -0.58905     -5.66392      8.17881        -0.000480     -0.011741     -0.023506
      3.69867      0.91086      6.67865        -0.006154      0.006705      0.024258
      4.55437      3.40177      6.98692         0.004001      0.006735     -0.005047
     -4.60999     -1.82878      8.15994        -0.010192      0.019931      0.011295
     -1.87377     -0.24754      8.20073        -0.004847      0.003385      0.000580
     -1.86703     -0.30612     11.36494        -0.002408      0.002119      0.003063
     -0.67445      5.04035      6.40044        -0.007329      0.009487      0.004729
     -0.59876      1.95890      6.48354         0.009399     -0.008473      0.012344
     -0.55013      1.96802      3.33551         0.012027      0.001982     -0.004687
      0.73181     -1.93010      8.21267        -0.003320      0.000682     -0.009161
      0.76185     -1.93527     11.43197         0.004597      0.010291     -0.009857
      0.87677     -4.99768      8.28826        -0.009978     -0.006507     -0.009816
      2.08615      0.25176      3.40665        -0.014596      0.000846     -0.007474
      4.92612      1.88083      6.47423        -0.009341      0.003783      0.007965
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51014382 eV

  ML energy  without entropy=     -320.51014382  ML energy(sigma->0) =     -320.51014382

      MLFF:  cpu time      0.0103: real time      0.0154
     LOOP+:  cpu time      0.0103: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.95468049 E(eV): -.32051014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      592  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50251   -12.48555   -14.41103     1.58961    -1.38702    -0.36594
  in kB     -26.88793   -24.86284   -28.69709     3.16544    -2.76202    -0.72871
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.888     -24.863     -28.697       3.165      -2.762      -0.729
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12485      0.25293      6.50781        -0.008020      0.011366      0.014401
      0.30580     -4.03437      4.78499         0.018290     -0.022520     -0.009246
      1.08449     -2.86679      4.76023         0.046352     -0.042450     -0.020091
      0.41049     -2.02394      5.00861         0.016131     -0.003323     -0.016723
     -2.45713      4.17106      8.65286         0.019422     -0.019757     -0.003206
      1.85585     -2.90658      5.54888         0.005063     -0.008317      0.001469
     -5.03265     -1.73180      9.72904        -0.007524      0.026795      0.004921
     -4.20994     -3.36536      7.80618        -0.004794      0.009076      0.020398
     -3.34509     -0.85257      7.87832        -0.003986      0.006544      0.000109
     -1.75516      0.12928      9.79229        -0.005327     -0.000627      0.001095
     -1.73579      1.35769      2.42287         0.000567      0.010143     -0.000156
     -1.73104      1.13592      7.35651        -0.005571      0.005770      0.004185
     -1.00282      1.86635      4.89693         0.030721     -0.027569      0.002394
     -0.80927      3.52086      6.95688        -0.002894     -0.000337     -0.014984
     -0.74617     -1.34108      7.77927        -0.002686      0.003002      0.000502
     -0.52458     -1.04432     11.89763        -0.001041     -0.000164     -0.003748
     -4.37115      1.95367      9.66990        -0.006564     -0.006070      0.001183
      0.73815     -3.48930      7.67312        -0.004219     -0.001434      0.001691
      0.84130      5.57529      6.66665        -0.005177      0.006367      0.008482
      0.78273      1.12098      3.00444         0.005043      0.008797     -0.031954
      0.88246     -1.86178      9.82327         0.004986      0.007142     -0.005186
      0.87986      1.44861      6.77208         0.001497      0.005424      0.043349
      1.44665     -4.93451      9.79975        -0.020314     -0.013916     -0.000188
      1.92094     -1.16059      7.49815        -0.001390     -0.007503     -0.011878
      1.95033     -0.38069      4.86979        -0.025191      0.018871      0.003453
     -2.07352      1.06976     12.21338         0.006426      0.004865     -0.001429
     -5.85259     -1.31721      7.24102        -0.001318      0.008422     -0.000721
     -1.76417      5.91758      7.22208        -0.009627     -0.017372      0.017019
     -0.58906     -5.66400      8.17863        -0.000455     -0.011796     -0.023172
      3.69862      0.91091      6.67883        -0.006145      0.006633      0.024014
      4.55441      3.40182      6.98689         0.003907      0.006693     -0.005036
     -4.61004     -1.82870      8.15999        -0.010147      0.019846      0.011200
     -1.87379     -0.24752      8.20073        -0.004849      0.003408      0.000584
     -1.86704     -0.30611     11.36496        -0.002445      0.002153      0.003049
     -0.67448      5.04039      6.40046        -0.007303      0.009486      0.004634
     -0.59872      1.95886      6.48359         0.009382     -0.008488      0.012257
     -0.55008      1.96803      3.33549         0.011920      0.001937     -0.004641
      0.73180     -1.93010      8.21263        -0.003335      0.000633     -0.009089
      0.76187     -1.93523     11.43193         0.004520      0.010235     -0.009801
      0.87673     -4.99771      8.28822        -0.009959     -0.006517     -0.009644
      2.08609      0.25176      3.40662        -0.014604      0.000797     -0.007412
      4.92609      1.88085      6.47426        -0.009342      0.003756      0.007918
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51034582 eV

  ML energy  without entropy=     -320.51034582  ML energy(sigma->0) =     -320.51034582

      MLFF:  cpu time      0.0114: real time      0.0122
     LOOP+:  cpu time      0.0114: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.95651865 E(eV): -.32051035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      593  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50059   -12.48690   -14.41177     1.58702    -1.38668    -0.36733
  in kB     -26.88411   -24.86552   -28.69858     3.16027    -2.76134    -0.73148
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.884     -24.865     -28.698       3.160      -2.761      -0.732
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12482      0.25298      6.50788        -0.008014      0.011180      0.014285
      0.30598     -4.03460      4.78490         0.018374     -0.022268     -0.009198
      1.08494     -2.86721      4.76003         0.046431     -0.042217     -0.019981
      0.41112     -2.02407      5.00795         0.016169     -0.003271     -0.016655
     -2.45637      4.17028      8.65274         0.019406     -0.019694     -0.003187
      1.85605     -2.90691      5.54894         0.005110     -0.008283      0.001463
     -5.03271     -1.73161      9.72908        -0.007494      0.026735      0.004868
     -4.20998     -3.36529      7.80633        -0.004799      0.009017      0.020345
     -3.34512     -0.85252      7.87832        -0.003958      0.006500      0.000057
     -1.75520      0.12928      9.79230        -0.005358     -0.000587      0.001094
     -1.73578      1.35777      2.42287         0.000495      0.010089     -0.000095
     -1.73108      1.13596      7.35655        -0.005544      0.005777      0.004188
     -1.00260      1.86615      4.89694         0.030563     -0.027507      0.002390
     -0.80930      3.52086      6.95677        -0.002809     -0.000336     -0.015000
     -0.74619     -1.34106      7.77928        -0.002661      0.003033      0.000532
     -0.52459     -1.04432     11.89761        -0.001059     -0.000143     -0.003745
     -4.37120      1.95362      9.66991        -0.006431     -0.005732      0.001077
      0.73813     -3.48931      7.67313        -0.004340     -0.001468      0.001738
      0.84126      5.57534      6.66672        -0.005171      0.006342      0.008446
      0.78277      1.12104      3.00421         0.005006      0.008765     -0.031819
      0.88249     -1.86173      9.82323         0.004978      0.007122     -0.005152
      0.87987      1.44865      6.77240         0.001474      0.005311      0.043144
      1.44650     -4.93461      9.79975        -0.020127     -0.013821     -0.000156
      1.92093     -1.16064      7.49806        -0.001372     -0.007568     -0.011856
      1.95015     -0.38055      4.86982        -0.025216      0.018743      0.003426
     -2.07347      1.06980     12.21337         0.006351      0.004850     -0.001405
     -5.85260     -1.31714      7.24101        -0.001331      0.008360     -0.000725
     -1.76425      5.91745      7.22220        -0.009589     -0.017271      0.016899
     -0.58906     -5.66409      8.17846        -0.000431     -0.011850     -0.022842
      3.69858      0.91096      6.67901        -0.006137      0.006562      0.023772
      4.55444      3.40187      6.98685         0.003814      0.006651     -0.005026
     -4.61008     -1.82861      8.16004        -0.010102      0.019762      0.011106
     -1.87381     -0.24751      8.20073        -0.004851      0.003431      0.000587
     -1.86705     -0.30610     11.36497        -0.002478      0.002197      0.003026
     -0.67451      5.04042      6.40048        -0.007277      0.009484      0.004539
     -0.59868      1.95883      6.48365         0.009364     -0.008502      0.012171
     -0.55003      1.96804      3.33547         0.011814      0.001892     -0.004595
      0.73178     -1.93010      8.21259        -0.003349      0.000586     -0.009018
      0.76189     -1.93518     11.43189         0.004443      0.010178     -0.009747
      0.87669     -4.99774      8.28818        -0.009939     -0.006527     -0.009473
      2.08603      0.25177      3.40659        -0.014612      0.000749     -0.007351
      4.92605      1.88086      6.47430        -0.009342      0.003729      0.007872
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51054684 eV

  ML energy  without entropy=     -320.51054684  ML energy(sigma->0) =     -320.51054684

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.95835598 E(eV): -.32051055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      594  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49867   -12.48817   -14.41246     1.58447    -1.38639    -0.36874
  in kB     -26.88028   -24.86805   -28.69995     3.15520    -2.76077    -0.73428
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.880     -24.868     -28.700       3.155      -2.761      -0.734
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12478      0.25303      6.50794        -0.008008      0.010996      0.014170
      0.30616     -4.03482      4.78480         0.018457     -0.022018     -0.009149
      1.08539     -2.86763      4.75983         0.046510     -0.041988     -0.019871
      0.41175     -2.02421      5.00729         0.016206     -0.003219     -0.016587
     -2.45560      4.16950      8.65261         0.019390     -0.019633     -0.003168
      1.85624     -2.90724      5.54900         0.005156     -0.008250      0.001458
     -5.03276     -1.73141      9.72911        -0.007465      0.026675      0.004815
     -4.21001     -3.36523      7.80648        -0.004804      0.008959      0.020292
     -3.34515     -0.85247      7.87832        -0.003931      0.006456      0.000006
     -1.75524      0.12927      9.79231        -0.005388     -0.000548      0.001092
     -1.73578      1.35784      2.42287         0.000424      0.010035     -0.000035
     -1.73113      1.13600      7.35658        -0.005519      0.005784      0.004192
     -1.00237      1.86595      4.89696         0.030406     -0.027445      0.002384
     -0.80932      3.52086      6.95666        -0.002725     -0.000334     -0.015015
     -0.74621     -1.34103      7.77928        -0.002637      0.003063      0.000562
     -0.52459     -1.04432     11.89758        -0.001076     -0.000122     -0.003741
     -4.37125      1.95358      9.66992        -0.006300     -0.005398      0.000972
      0.73810     -3.48932      7.67314        -0.004459     -0.001500      0.001785
      0.84122      5.57539      6.66678        -0.005159      0.006329      0.008401
      0.78281      1.12111      3.00397         0.004970      0.008733     -0.031686
      0.88253     -1.86168      9.82320         0.004971      0.007102     -0.005118
      0.87988      1.44869      6.77272         0.001451      0.005199      0.042941
      1.44635     -4.93472      9.79975        -0.019942     -0.013726     -0.000124
      1.92092     -1.16070      7.49797        -0.001354     -0.007633     -0.011836
      1.94996     -0.38041      4.86984        -0.025242      0.018616      0.003400
     -2.07343      1.06983     12.21336         0.006276      0.004836     -0.001380
     -5.85261     -1.31708      7.24101        -0.001345      0.008299     -0.000729
     -1.76432      5.91732      7.22233        -0.009552     -0.017169      0.016782
     -0.58907     -5.66418      8.17828        -0.000407     -0.011902     -0.022515
      3.69853      0.91101      6.67919        -0.006128      0.006490      0.023531
      4.55447      3.40192      6.98681         0.003721      0.006609     -0.005015
     -4.61012     -1.82853      8.16009        -0.010058      0.019677      0.011013
     -1.87383     -0.24750      8.20073        -0.004853      0.003455      0.000590
     -1.86706     -0.30609     11.36498        -0.002515      0.002229      0.003013
     -0.67454      5.04046      6.40050        -0.007250      0.009481      0.004445
     -0.59864      1.95879      6.48370         0.009346     -0.008515      0.012087
     -0.54998      1.96805      3.33545         0.011708      0.001848     -0.004550
      0.73177     -1.93009      8.21256        -0.003363      0.000539     -0.008948
      0.76191     -1.93514     11.43185         0.004366      0.010121     -0.009692
      0.87665     -4.99776      8.28813        -0.009920     -0.006535     -0.009304
      2.08597      0.25177      3.40656        -0.014619      0.000701     -0.007291
      4.92601      1.88088      6.47433        -0.009342      0.003702      0.007826
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51074688 eV

  ML energy  without entropy=     -320.51074688  ML energy(sigma->0) =     -320.51074688

      MLFF:  cpu time      0.0101: real time      0.0171
     LOOP+:  cpu time      0.0101: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.96019249 E(eV): -.32051075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      595  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49676   -12.48943   -14.41314     1.58195    -1.38611    -0.37014
  in kB     -26.87648   -24.87056   -28.70129     3.15017    -2.76020    -0.73708
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.876     -24.870     -28.701       3.150      -2.760      -0.737
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12475      0.25308      6.50801        -0.008002      0.010814      0.014057
      0.30634     -4.03504      4.78471         0.018538     -0.021770     -0.009101
      1.08585     -2.86805      4.75964         0.046588     -0.041762     -0.019760
      0.41238     -2.02434      5.00663         0.016244     -0.003168     -0.016519
     -2.45484      4.16872      8.65248         0.019375     -0.019572     -0.003148
      1.85644     -2.90757      5.54906         0.005202     -0.008219      0.001453
     -5.03282     -1.73121      9.72915        -0.007435      0.026615      0.004762
     -4.21005     -3.36516      7.80663        -0.004809      0.008900      0.020238
     -3.34518     -0.85242      7.87832        -0.003903      0.006412     -0.000045
     -1.75528      0.12927      9.79232        -0.005419     -0.000508      0.001089
     -1.73577      1.35792      2.42287         0.000353      0.009981      0.000025
     -1.73117      1.13605      7.35661        -0.005493      0.005791      0.004195
     -1.00214      1.86574      4.89698         0.030252     -0.027384      0.002378
     -0.80934      3.52085      6.95655        -0.002642     -0.000333     -0.015030
     -0.74623     -1.34101      7.77928        -0.002612      0.003094      0.000591
     -0.52460     -1.04432     11.89755        -0.001093     -0.000101     -0.003738
     -4.37130      1.95353      9.66993        -0.006172     -0.005066      0.000868
      0.73806     -3.48933      7.67315        -0.004577     -0.001532      0.001831
      0.84118      5.57543      6.66684        -0.005146      0.006317      0.008356
      0.78285      1.12117      3.00373         0.004934      0.008701     -0.031554
      0.88257     -1.86162      9.82316         0.004963      0.007083     -0.005086
      0.87989      1.44874      6.77304         0.001428      0.005089      0.042739
      1.44620     -4.93482      9.79975        -0.019758     -0.013632     -0.000092
      1.92091     -1.16075      7.49788        -0.001336     -0.007697     -0.011816
      1.94978     -0.38027      4.86987        -0.025268      0.018491      0.003373
     -2.07338      1.06987     12.21335         0.006202      0.004822     -0.001356
     -5.85262     -1.31702      7.24100        -0.001358      0.008237     -0.000733
     -1.76439      5.91719      7.22245        -0.009516     -0.017066      0.016667
     -0.58907     -5.66426      8.17811        -0.000383     -0.011952     -0.022191
      3.69849      0.91106      6.67937        -0.006119      0.006419      0.023292
      4.55449      3.40197      6.98677         0.003628      0.006567     -0.005005
     -4.61017     -1.82845      8.16013        -0.010014      0.019593      0.010921
     -1.87385     -0.24748      8.20074        -0.004856      0.003478      0.000593
     -1.86707     -0.30608     11.36500        -0.002553      0.002260      0.003000
     -0.67457      5.04050      6.40052        -0.007223      0.009478      0.004352
     -0.59860      1.95876      6.48375         0.009328     -0.008528      0.012004
     -0.54992      1.96805      3.33544         0.011603      0.001803     -0.004504
      0.73176     -1.93009      8.21252        -0.003377      0.000492     -0.008878
      0.76192     -1.93510     11.43181         0.004290      0.010065     -0.009639
      0.87661     -4.99779      8.28809        -0.009900     -0.006542     -0.009137
      2.08591      0.25177      3.40653        -0.014626      0.000654     -0.007232
      4.92597      1.88090      6.47436        -0.009341      0.003676      0.007780
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51094596 eV

  ML energy  without entropy=     -320.51094596  ML energy(sigma->0) =     -320.51094596

      MLFF:  cpu time      0.0102: real time      0.0143
     LOOP+:  cpu time      0.0102: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.96202820 E(eV): -.32051095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      596  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49486   -12.49069   -14.41380     1.57944    -1.38583    -0.37154
  in kB     -26.87271   -24.87306   -28.70261     3.14519    -2.75964    -0.73986
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.873     -24.873     -28.702       3.145      -2.760      -0.740
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12471      0.25313      6.50807        -0.007996      0.010634      0.013944
      0.30652     -4.03526      4.78462         0.018618     -0.021526     -0.009052
      1.08631     -2.86846      4.75944         0.046666     -0.041539     -0.019650
      0.41302     -2.02447      5.00597         0.016282     -0.003118     -0.016451
     -2.45407      4.16794      8.65236         0.019359     -0.019512     -0.003129
      1.85664     -2.90790      5.54912         0.005248     -0.008188      0.001449
     -5.03287     -1.73101      9.72919        -0.007405      0.026555      0.004710
     -4.21009     -3.36509      7.80679        -0.004814      0.008842      0.020185
     -3.34521     -0.85238      7.87833        -0.003876      0.006368     -0.000095
     -1.75532      0.12926      9.79232        -0.005448     -0.000470      0.001087
     -1.73577      1.35799      2.42287         0.000283      0.009928      0.000085
     -1.73121      1.13609      7.35664        -0.005469      0.005798      0.004198
     -1.00191      1.86554      4.89700         0.030099     -0.027323      0.002371
     -0.80936      3.52085      6.95644        -0.002560     -0.000332     -0.015044
     -0.74625     -1.34099      7.77929        -0.002588      0.003125      0.000620
     -0.52461     -1.04432     11.89752        -0.001110     -0.000080     -0.003735
     -4.37135      1.95349      9.66994        -0.006046     -0.004738      0.000766
      0.73803     -3.48934      7.67316        -0.004693     -0.001564      0.001876
      0.84115      5.57548      6.66690        -0.005132      0.006305      0.008311
      0.78288      1.12124      3.00350         0.004898      0.008670     -0.031424
      0.88260     -1.86157      9.82312         0.004956      0.007063     -0.005053
      0.87991      1.44877      6.77336         0.001406      0.004980      0.042539
      1.44605     -4.93492      9.79975        -0.019575     -0.013538     -0.000061
      1.92090     -1.16081      7.49780        -0.001318     -0.007761     -0.011796
      1.94959     -0.38013      4.86989        -0.025295      0.018366      0.003347
     -2.07333      1.06990     12.21333         0.006129      0.004809     -0.001332
     -5.85263     -1.31696      7.24100        -0.001371      0.008175     -0.000737
     -1.76446      5.91707      7.22258        -0.009480     -0.016964      0.016555
     -0.58907     -5.66435      8.17794        -0.000360     -0.012001     -0.021870
      3.69844      0.91111      6.67955        -0.006109      0.006348      0.023054
      4.55452      3.40202      6.98674         0.003536      0.006525     -0.004995
     -4.61021     -1.82836      8.16018        -0.009970      0.019509      0.010829
     -1.87387     -0.24747      8.20074        -0.004858      0.003501      0.000596
     -1.86708     -0.30607     11.36501        -0.002590      0.002291      0.002987
     -0.67460      5.04054      6.40054        -0.007196      0.009474      0.004259
     -0.59856      1.95872      6.48380         0.009309     -0.008540      0.011921
     -0.54988      1.96806      3.33542         0.011499      0.001759     -0.004459
      0.73174     -1.93009      8.21248        -0.003391      0.000447     -0.008810
      0.76194     -1.93505     11.43177         0.004214      0.010008     -0.009586
      0.87656     -4.99782      8.28805        -0.009880     -0.006549     -0.008971
      2.08584      0.25178      3.40649        -0.014632      0.000609     -0.007173
      4.92593      1.88091      6.47440        -0.009341      0.003650      0.007734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51114411 eV

  ML energy  without entropy=     -320.51114411  ML energy(sigma->0) =     -320.51114411

      MLFF:  cpu time      0.0114: real time      0.0122
     LOOP+:  cpu time      0.0114: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.96386312 E(eV): -.32051114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      597  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49298   -12.49197   -14.41445     1.57696    -1.38556    -0.37294
  in kB     -26.86896   -24.87562   -28.70390     3.14024    -2.75911    -0.74265
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.869     -24.875     -28.704       3.140      -2.759      -0.743
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12468      0.25318      6.50813        -0.007991      0.010457      0.013832
      0.30670     -4.03548      4.78453         0.018697     -0.021283     -0.009003
      1.08677     -2.86888      4.75924         0.046744     -0.041320     -0.019540
      0.41366     -2.02459      5.00532         0.016320     -0.003068     -0.016384
     -2.45331      4.16717      8.65223         0.019345     -0.019453     -0.003109
      1.85685     -2.90822      5.54917         0.005294     -0.008158      0.001445
     -5.03293     -1.73081      9.72922        -0.007375      0.026495      0.004659
     -4.21012     -3.36503      7.80694        -0.004819      0.008784      0.020131
     -3.34524     -0.85233      7.87833        -0.003849      0.006324     -0.000145
     -1.75536      0.12926      9.79233        -0.005478     -0.000431      0.001085
     -1.73577      1.35807      2.42287         0.000214      0.009874      0.000144
     -1.73125      1.13613      7.35667        -0.005444      0.005806      0.004202
     -1.00169      1.86534      4.89701         0.029948     -0.027263      0.002364
     -0.80938      3.52085      6.95633        -0.002480     -0.000330     -0.015057
     -0.74627     -1.34097      7.77929        -0.002564      0.003156      0.000648
     -0.52462     -1.04432     11.89750        -0.001127     -0.000059     -0.003732
     -4.37139      1.95345      9.66995        -0.005923     -0.004413      0.000665
      0.73800     -3.48935      7.67318        -0.004808     -0.001595      0.001920
      0.84111      5.57553      6.66697        -0.005119      0.006293      0.008266
      0.78292      1.12130      3.00326         0.004863      0.008639     -0.031295
      0.88264     -1.86152      9.82308         0.004948      0.007043     -0.005021
      0.87992      1.44881      6.77368         0.001383      0.004877      0.042344
      1.44590     -4.93502      9.79974        -0.019394     -0.013449     -0.000033
      1.92089     -1.16086      7.49771        -0.001301     -0.007824     -0.011777
      1.94940     -0.37999      4.86992        -0.025321      0.018243      0.003321
     -2.07329      1.06994     12.21332         0.006057      0.004795     -0.001308
     -5.85264     -1.31689      7.24099        -0.001385      0.008113     -0.000741
     -1.76453      5.91694      7.22270        -0.009443     -0.016862      0.016444
     -0.58908     -5.66444      8.17777        -0.000337     -0.012048     -0.021553
      3.69840      0.91116      6.67972        -0.006100      0.006278      0.022818
      4.55455      3.40207      6.98670         0.003445      0.006484     -0.004985
     -4.61025     -1.82828      8.16023        -0.009927      0.019425      0.010738
     -1.87390     -0.24745      8.20074        -0.004861      0.003524      0.000598
     -1.86709     -0.30607     11.36502        -0.002627      0.002322      0.002975
     -0.67463      5.04058      6.40056        -0.007169      0.009471      0.004168
     -0.59852      1.95868      6.48385         0.009291     -0.008551      0.011840
     -0.54983      1.96807      3.33540         0.011396      0.001715     -0.004414
      0.73173     -1.93009      8.21244        -0.003405      0.000402     -0.008743
      0.76196     -1.93501     11.43173         0.004139      0.009952     -0.009534
      0.87652     -4.99785      8.28801        -0.009860     -0.006554     -0.008807
      2.08578      0.25178      3.40646        -0.014638      0.000564     -0.007114
      4.92589      1.88093      6.47443        -0.009340      0.003623      0.007689
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51134133 eV

  ML energy  without entropy=     -320.51134133  ML energy(sigma->0) =     -320.51134133

      MLFF:  cpu time      0.0101: real time      0.0167
     LOOP+:  cpu time      0.0101: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.96569726 E(eV): -.32051134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      598  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49111   -12.49321   -14.41508     1.57450    -1.38529    -0.37433
  in kB     -26.86523   -24.87808   -28.70515     3.13535    -2.75856    -0.74542
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.865     -24.878     -28.705       3.135      -2.759      -0.745
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12464      0.25322      6.50819        -0.007985      0.010281      0.013721
      0.30688     -4.03570      4.78444         0.018774     -0.021043     -0.008954
      1.08723     -2.86929      4.75905         0.046822     -0.041103     -0.019429
      0.41430     -2.02472      5.00466         0.016359     -0.003018     -0.016317
     -2.45254      4.16639      8.65211         0.019330     -0.019394     -0.003089
      1.85705     -2.90855      5.54923         0.005339     -0.008129      0.001441
     -5.03299     -1.73062      9.72926        -0.007345      0.026435      0.004609
     -4.21016     -3.36496      7.80709        -0.004824      0.008726      0.020078
     -3.34527     -0.85228      7.87833        -0.003822      0.006280     -0.000195
     -1.75540      0.12926      9.79234        -0.005507     -0.000393      0.001083
     -1.73576      1.35814      2.42287         0.000144      0.009821      0.000203
     -1.73129      1.13617      7.35670        -0.005421      0.005813      0.004205
     -1.00146      1.86513      4.89703         0.029799     -0.027204      0.002357
     -0.80940      3.52085      6.95622        -0.002401     -0.000328     -0.015070
     -0.74629     -1.34094      7.77930        -0.002541      0.003186      0.000675
     -0.52463     -1.04432     11.89747        -0.001143     -0.000038     -0.003729
     -4.37144      1.95341      9.66995        -0.005801     -0.004091      0.000565
      0.73797     -3.48936      7.67319        -0.004921     -0.001625      0.001963
      0.84107      5.57557      6.66703        -0.005106      0.006281      0.008221
      0.78296      1.12137      3.00303         0.004828      0.008608     -0.031167
      0.88268     -1.86147      9.82304         0.004940      0.007023     -0.004989
      0.87993      1.44885      6.77400         0.001361      0.004771      0.042147
      1.44575     -4.93512      9.79974        -0.019214     -0.013355     -0.000003
      1.92088     -1.16092      7.49762        -0.001284     -0.007886     -0.011758
      1.94921     -0.37985      4.86994        -0.025348      0.018120      0.003295
     -2.07324      1.06997     12.21331         0.005986      0.004782     -0.001285
     -5.85265     -1.31683      7.24099        -0.001398      0.008051     -0.000745
     -1.76460      5.91681      7.22283        -0.009407     -0.016760      0.016334
     -0.58908     -5.66453      8.17761        -0.000315     -0.012094     -0.021238
      3.69835      0.91121      6.67989        -0.006090      0.006207      0.022584
      4.55458      3.40211      6.98666         0.003354      0.006442     -0.004975
     -4.61029     -1.82820      8.16027        -0.009884      0.019341      0.010648
     -1.87392     -0.24744      8.20074        -0.004863      0.003547      0.000600
     -1.86710     -0.30606     11.36503        -0.002663      0.002353      0.002962
     -0.67466      5.04062      6.40058        -0.007141      0.009468      0.004079
     -0.59848      1.95865      6.48390         0.009272     -0.008563      0.011759
     -0.54978      1.96808      3.33538         0.011294      0.001671     -0.004370
      0.73171     -1.93008      8.21240        -0.003418      0.000359     -0.008677
      0.76198     -1.93497     11.43169         0.004064      0.009896     -0.009483
      0.87648     -4.99787      8.28798        -0.009839     -0.006559     -0.008645
      2.08572      0.25178      3.40643        -0.014643      0.000521     -0.007055
      4.92585      1.88094      6.47446        -0.009339      0.003597      0.007644
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51153764 eV

  ML energy  without entropy=     -320.51153764  ML energy(sigma->0) =     -320.51153764

      MLFF:  cpu time      0.0102: real time      0.0154
     LOOP+:  cpu time      0.0102: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.96753065 E(eV): -.32051154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      599  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48925   -12.49443   -14.41569     1.57206    -1.38501    -0.37572
  in kB     -26.86153   -24.88052   -28.70638     3.13049    -2.75802    -0.74818
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.861     -24.880     -28.706       3.130      -2.758      -0.748
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12461      0.25327      6.50825        -0.007980      0.010107      0.013611
      0.30707     -4.03591      4.78435         0.018851     -0.020806     -0.008905
      1.08769     -2.86971      4.75885         0.046900     -0.040890     -0.019319
      0.41495     -2.02484      5.00401         0.016397     -0.002969     -0.016250
     -2.45177      4.16562      8.65198         0.019317     -0.019337     -0.003069
      1.85726     -2.90887      5.54929         0.005383     -0.008100      0.001438
     -5.03304     -1.73042      9.72929        -0.007315      0.026375      0.004559
     -4.21019     -3.36490      7.80724        -0.004830      0.008669      0.020024
     -3.34530     -0.85223      7.87832        -0.003796      0.006236     -0.000244
     -1.75544      0.12925      9.79235        -0.005536     -0.000354      0.001080
     -1.73576      1.35822      2.42287         0.000076      0.009768      0.000261
     -1.73133      1.13622      7.35673        -0.005397      0.005821      0.004208
     -1.00124      1.86493      4.89705         0.029651     -0.027145      0.002350
     -0.80942      3.52084      6.95611        -0.002322     -0.000326     -0.015082
     -0.74631     -1.34092      7.77930        -0.002517      0.003217      0.000702
     -0.52463     -1.04432     11.89744        -0.001159     -0.000018     -0.003726
     -4.37148      1.95337      9.66996        -0.005683     -0.003772      0.000467
      0.73793     -3.48937      7.67321        -0.005033     -0.001655      0.002006
      0.84103      5.57562      6.66709        -0.005094      0.006269      0.008177
      0.78299      1.12143      3.00279         0.004793      0.008578     -0.031040
      0.88272     -1.86141      9.82301         0.004932      0.007003     -0.004958
      0.87994      1.44889      6.77432         0.001338      0.004665      0.041952
      1.44561     -4.93522      9.79974        -0.019035     -0.013262      0.000028
      1.92087     -1.16098      7.49753        -0.001267     -0.007947     -0.011739
      1.94903     -0.37972      4.86997        -0.025375      0.017999      0.003269
     -2.07319      1.07001     12.21330         0.005915      0.004768     -0.001262
     -5.85266     -1.31677      7.24098        -0.001411      0.007990     -0.000748
     -1.76467      5.91669      7.22295        -0.009370     -0.016659      0.016225
     -0.58908     -5.66462      8.17745        -0.000293     -0.012138     -0.020927
      3.69831      0.91125      6.68007        -0.006080      0.006137      0.022351
      4.55460      3.40216      6.98663         0.003263      0.006401     -0.004965
     -4.61034     -1.82811      8.16032        -0.009842      0.019257      0.010558
     -1.87394     -0.24742      8.20075        -0.004866      0.003570      0.000603
     -1.86712     -0.30605     11.36505        -0.002698      0.002384      0.002949
     -0.67469      5.04066      6.40060        -0.007114      0.009465      0.003990
     -0.59844      1.95861      6.48395         0.009253     -0.008574      0.011679
     -0.54973      1.96808      3.33536         0.011193      0.001626     -0.004326
      0.73170     -1.93008      8.21237        -0.003432      0.000316     -0.008612
      0.76200     -1.93493     11.43165         0.003989      0.009840     -0.009432
      0.87644     -4.99790      8.28794        -0.009819     -0.006564     -0.008485
      2.08566      0.25179      3.40640        -0.014648      0.000480     -0.006997
      4.92581      1.88096      6.47450        -0.009338      0.003571      0.007599
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51173306 eV

  ML energy  without entropy=     -320.51173306  ML energy(sigma->0) =     -320.51173306

      MLFF:  cpu time      0.0102: real time      0.0180
     LOOP+:  cpu time      0.0102: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.96936330 E(eV): -.32051173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      600  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48740   -12.49565   -14.41629     1.56965    -1.38474    -0.37710
  in kB     -26.85785   -24.88295   -28.70757     3.12568    -2.75747    -0.75093
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.858     -24.883     -28.707       3.126      -2.757      -0.751
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12457      0.25332      6.50832        -0.007975      0.009936      0.013502
      0.30725     -4.03612      4.78426         0.018925     -0.020571     -0.008856
      1.08815     -2.87012      4.75866         0.046977     -0.040680     -0.019208
      0.41560     -2.02497      5.00336         0.016436     -0.002920     -0.016184
     -2.45100      4.16484      8.65186         0.019303     -0.019280     -0.003049
      1.85747     -2.90920      5.54935         0.005428     -0.008073      0.001435
     -5.03310     -1.73022      9.72933        -0.007285      0.026315      0.004510
     -4.21023     -3.36483      7.80739        -0.004835      0.008612      0.019970
     -3.34533     -0.85219      7.87832        -0.003770      0.006192     -0.000293
     -1.75548      0.12925      9.79236        -0.005564     -0.000317      0.001078
     -1.73576      1.35829      2.42287         0.000008      0.009715      0.000318
     -1.73137      1.13626      7.35676        -0.005375      0.005829      0.004211
     -1.00102      1.86473      4.89707         0.029505     -0.027087      0.002343
     -0.80944      3.52084      6.95600        -0.002245     -0.000323     -0.015094
     -0.74633     -1.34090      7.77931        -0.002493      0.003248      0.000729
     -0.52464     -1.04433     11.89741        -0.001175      0.000003     -0.003723
     -4.37153      1.95334      9.66996        -0.005566     -0.003456      0.000370
      0.73790     -3.48938      7.67322        -0.005144     -0.001684      0.002047
      0.84099      5.57567      6.66715        -0.005082      0.006256      0.008133
      0.78303      1.12150      3.00256         0.004759      0.008548     -0.030915
      0.88275     -1.86136      9.82297         0.004924      0.006984     -0.004927
      0.87995      1.44893      6.77463         0.001316      0.004561      0.041759
      1.44546     -4.93532      9.79974        -0.018858     -0.013169      0.000058
      1.92086     -1.16104      7.49745        -0.001250     -0.008007     -0.011721
      1.94884     -0.37958      4.86999        -0.025402      0.017879      0.003244
     -2.07315      1.07005     12.21329         0.005845      0.004755     -0.001238
     -5.85267     -1.31671      7.24098        -0.001424      0.007928     -0.000752
     -1.76474      5.91656      7.22307        -0.009333     -0.016559      0.016118
     -0.58908     -5.66471      8.17728        -0.000271     -0.012180     -0.020618
      3.69826      0.91130      6.68024        -0.006070      0.006067      0.022120
      4.55463      3.40221      6.98659         0.003172      0.006360     -0.004956
     -4.61038     -1.82803      8.16036        -0.009800      0.019173      0.010469
     -1.87396     -0.24741      8.20075        -0.004869      0.003593      0.000605
     -1.86713     -0.30604     11.36506        -0.002732      0.002416      0.002935
     -0.67472      5.04070      6.40061        -0.007087      0.009463      0.003903
     -0.59840      1.95858      6.48400         0.009233     -0.008584      0.011600
     -0.54968      1.96809      3.33534         0.011092      0.001582     -0.004284
      0.73168     -1.93008      8.21233        -0.003445      0.000273     -0.008547
      0.76202     -1.93488     11.43160         0.003915      0.009784     -0.009382
      0.87640     -4.99793      8.28790        -0.009798     -0.006567     -0.008326
      2.08560      0.25179      3.40637        -0.014653      0.000440     -0.006939
      4.92577      1.88097      6.47453        -0.009336      0.003545      0.007554
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51192760 eV

  ML energy  without entropy=     -320.51192760  ML energy(sigma->0) =     -320.51192760

      MLFF:  cpu time      0.0119: real time      0.0168
     LOOP+:  cpu time      0.0119: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.97119523 E(eV): -.32051193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      601  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48557   -12.49686   -14.41687     1.56725    -1.38447    -0.37848
  in kB     -26.85420   -24.88536   -28.70873     3.12092    -2.75694    -0.75368
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.854     -24.885     -28.709       3.121      -2.757      -0.754
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12453      0.25336      6.50838        -0.007971      0.009766      0.013394
      0.30744     -4.03633      4.78417         0.018999     -0.020339     -0.008806
      1.08862     -2.87053      4.75846         0.047054     -0.040473     -0.019098
      0.41625     -2.02509      5.00271         0.016475     -0.002872     -0.016118
     -2.45023      4.16407      8.65174         0.019290     -0.019225     -0.003029
      1.85768     -2.90952      5.54940         0.005472     -0.008046      0.001433
     -5.03315     -1.73002      9.72936        -0.007254      0.026255      0.004461
     -4.21026     -3.36476      7.80754        -0.004841      0.008555      0.019917
     -3.34536     -0.85214      7.87832        -0.003743      0.006148     -0.000341
     -1.75552      0.12925      9.79236        -0.005593     -0.000279      0.001076
     -1.73576      1.35836      2.42287        -0.000060      0.009663      0.000376
     -1.73141      1.13630      7.35679        -0.005352      0.005837      0.004214
     -1.00079      1.86452      4.89708         0.029360     -0.027029      0.002337
     -0.80946      3.52084      6.95588        -0.002169     -0.000321     -0.015105
     -0.74635     -1.34087      7.77931        -0.002470      0.003278      0.000755
     -0.52465     -1.04433     11.89739        -0.001190      0.000023     -0.003720
     -4.37157      1.95331      9.66997        -0.005452     -0.003142      0.000274
      0.73786     -3.48940      7.67323        -0.005253     -0.001713      0.002089
      0.84095      5.57571      6.66721        -0.005071      0.006242      0.008089
      0.78307      1.12156      3.00233         0.004725      0.008519     -0.030791
      0.88279     -1.86131      9.82293         0.004915      0.006964     -0.004897
      0.87996      1.44896      6.77495         0.001294      0.004458      0.041568
      1.44532     -4.93542      9.79974        -0.018682     -0.013075      0.000087
      1.92085     -1.16110      7.49736        -0.001234     -0.008067     -0.011704
      1.94865     -0.37945      4.87002        -0.025429      0.017760      0.003219
     -2.07310      1.07008     12.21328         0.005776      0.004743     -0.001216
     -5.85268     -1.31665      7.24097        -0.001438      0.007867     -0.000755
     -1.76481      5.91644      7.22320        -0.009296     -0.016460      0.016011
     -0.58909     -5.66480      8.17713        -0.000250     -0.012221     -0.020313
      3.69822      0.91135      6.68040        -0.006060      0.005998      0.021890
      4.55465      3.40226      6.98655         0.003082      0.006319     -0.004946
     -4.61042     -1.82795      8.16041        -0.009758      0.019089      0.010380
     -1.87398     -0.24739      8.20075        -0.004873      0.003616      0.000606
     -1.86714     -0.30603     11.36507        -0.002766      0.002447      0.002922
     -0.67475      5.04075      6.40063        -0.007060      0.009461      0.003817
     -0.59836      1.95854      6.48405         0.009214     -0.008595      0.011522
     -0.54963      1.96810      3.33532         0.010993      0.001539     -0.004242
      0.73167     -1.93008      8.21229        -0.003458      0.000232     -0.008484
      0.76203     -1.93484     11.43156         0.003841      0.009728     -0.009332
      0.87635     -4.99796      8.28786        -0.009777     -0.006570     -0.008169
      2.08553      0.25179      3.40634        -0.014657      0.000401     -0.006881
      4.92573      1.88099      6.47456        -0.009334      0.003519      0.007510
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51212127 eV

  ML energy  without entropy=     -320.51212127  ML energy(sigma->0) =     -320.51212127

      MLFF:  cpu time      0.0117: real time      0.0180
     LOOP+:  cpu time      0.0117: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.97302644 E(eV): -.32051212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      602  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48375   -12.49806   -14.41745     1.56488    -1.38420    -0.37985
  in kB     -26.85057   -24.88775   -28.70987     3.11620    -2.75641    -0.75641
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.850     -24.888     -28.710       3.116      -2.756      -0.756
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12450      0.25341      6.50844        -0.007966      0.009598      0.013286
      0.30763     -4.03654      4.78408         0.019071     -0.020109     -0.008757
      1.08909     -2.87093      4.75827         0.047131     -0.040269     -0.018987
      0.41690     -2.02521      5.00206         0.016513     -0.002824     -0.016052
     -2.44946      4.16330      8.65161         0.019278     -0.019170     -0.003008
      1.85790     -2.90985      5.54946         0.005515     -0.008021      0.001431
     -5.03320     -1.72983      9.72940        -0.007224      0.026195      0.004413
     -4.21030     -3.36470      7.80769        -0.004846      0.008499      0.019863
     -3.34539     -0.85209      7.87832        -0.003718      0.006104     -0.000389
     -1.75556      0.12924      9.79237        -0.005621     -0.000242      0.001074
     -1.73576      1.35844      2.42287        -0.000127      0.009610      0.000432
     -1.73145      1.13635      7.35683        -0.005331      0.005845      0.004217
     -1.00057      1.86432      4.89710         0.029218     -0.026972      0.002331
     -0.80947      3.52084      6.95577        -0.002095     -0.000318     -0.015115
     -0.74637     -1.34085      7.77932        -0.002447      0.003309      0.000781
     -0.52466     -1.04433     11.89736        -0.001206      0.000043     -0.003717
     -4.37161      1.95328      9.66997        -0.005340     -0.002832      0.000180
      0.73782     -3.48941      7.67325        -0.005361     -0.001741      0.002129
      0.84092      5.57576      6.66727        -0.005060      0.006229      0.008045
      0.78310      1.12163      3.00210         0.004691      0.008490     -0.030668
      0.88283     -1.86126      9.82289         0.004907      0.006944     -0.004867
      0.87997      1.44900      6.77526         0.001272      0.004356      0.041378
      1.44518     -4.93552      9.79974        -0.018507     -0.012983      0.000116
      1.92084     -1.16115      7.49727        -0.001217     -0.008126     -0.011686
      1.94846     -0.37931      4.87004        -0.025457      0.017642      0.003194
     -2.07306      1.07012     12.21328         0.005707      0.004730     -0.001193
     -5.85269     -1.31659      7.24097        -0.001451      0.007806     -0.000759
     -1.76488      5.91631      7.22332        -0.009258     -0.016362      0.015905
     -0.58909     -5.66489      8.17697        -0.000229     -0.012260     -0.020010
      3.69817      0.91139      6.68057        -0.006049      0.005929      0.021662
      4.55468      3.40231      6.98651         0.002993      0.006279     -0.004937
     -4.61046     -1.82787      8.16045        -0.009716      0.019005      0.010293
     -1.87400     -0.24738      8.20075        -0.004876      0.003639      0.000608
     -1.86715     -0.30602     11.36508        -0.002799      0.002479      0.002908
     -0.67478      5.04079      6.40065        -0.007033      0.009459      0.003733
     -0.59832      1.95850      6.48410         0.009194     -0.008605      0.011444
     -0.54958      1.96811      3.33530         0.010895      0.001495     -0.004201
      0.73166     -1.93008      8.21226        -0.003472      0.000191     -0.008421
      0.76205     -1.93480     11.43152         0.003768      0.009672     -0.009283
      0.87631     -4.99798      8.28783        -0.009755     -0.006573     -0.008014
      2.08547      0.25179      3.40631        -0.014661      0.000364     -0.006823
      4.92569      1.88100      6.47459        -0.009332      0.003493      0.007465
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51231410 eV

  ML energy  without entropy=     -320.51231410  ML energy(sigma->0) =     -320.51231410

      MLFF:  cpu time      0.0111: real time      0.0135
     LOOP+:  cpu time      0.0111: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.97485696 E(eV): -.32051231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      603  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48194   -12.49926   -14.41800     1.56253    -1.38394    -0.38122
  in kB     -26.84697   -24.89013   -28.71098     3.11151    -2.75588    -0.75914
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.847     -24.890     -28.711       3.111      -2.756      -0.759
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12446      0.25345      6.50850        -0.007962      0.009433      0.013179
      0.30782     -4.03675      4.78400         0.019142     -0.019882     -0.008707
      1.08955     -2.87134      4.75808         0.047208     -0.040068     -0.018877
      0.41756     -2.02532      5.00141         0.016553     -0.002777     -0.015986
     -2.44869      4.16253      8.65149         0.019265     -0.019116     -0.002988
      1.85811     -2.91017      5.54952         0.005559     -0.007996      0.001429
     -5.03326     -1.72963      9.72943        -0.007194      0.026135      0.004366
     -4.21034     -3.36463      7.80784        -0.004852      0.008443      0.019809
     -3.34541     -0.85205      7.87832        -0.003692      0.006061     -0.000437
     -1.75561      0.12924      9.79238        -0.005648     -0.000205      0.001071
     -1.73576      1.35851      2.42287        -0.000194      0.009558      0.000489
     -1.73149      1.13639      7.35686        -0.005309      0.005853      0.004219
     -1.00035      1.86412      4.89712         0.029076     -0.026915      0.002325
     -0.80949      3.52083      6.95566        -0.002021     -0.000315     -0.015125
     -0.74639     -1.34082      7.77932        -0.002424      0.003340      0.000806
     -0.52467     -1.04433     11.89733        -0.001221      0.000063     -0.003714
     -4.37166      1.95325      9.66997        -0.005231     -0.002524      0.000087
      0.73778     -3.48942      7.67326        -0.005467     -0.001768      0.002168
      0.84088      5.57581      6.66734        -0.005049      0.006215      0.008002
      0.78314      1.12169      3.00186         0.004658      0.008461     -0.030546
      0.88286     -1.86120      9.82286         0.004898      0.006923     -0.004837
      0.87998      1.44903      6.77557         0.001250      0.004256      0.041190
      1.44503     -4.93562      9.79974        -0.018333     -0.012890      0.000145
      1.92083     -1.16121      7.49718        -0.001201     -0.008184     -0.011670
      1.94827     -0.37918      4.87007        -0.025485      0.017526      0.003170
     -2.07301      1.07015     12.21327         0.005639      0.004718     -0.001170
     -5.85270     -1.31653      7.24096        -0.001464      0.007745     -0.000762
     -1.76495      5.91619      7.22344        -0.009220     -0.016265      0.015801
     -0.58909     -5.66498      8.17681        -0.000208     -0.012298     -0.019710
      3.69812      0.91144      6.68074        -0.006038      0.005860      0.021435
      4.55470      3.40235      6.98648         0.002904      0.006238     -0.004927
     -4.61050     -1.82779      8.16050        -0.009675      0.018921      0.010206
     -1.87402     -0.24736      8.20076        -0.004880      0.003661      0.000610
     -1.86716     -0.30601     11.36510        -0.002831      0.002510      0.002894
     -0.67481      5.04083      6.40067        -0.007007      0.009457      0.003649
     -0.59828      1.95847      6.48415         0.009174     -0.008614      0.011367
     -0.54954      1.96811      3.33528         0.010798      0.001451     -0.004160
      0.73164     -1.93008      8.21222        -0.003484      0.000151     -0.008360
      0.76207     -1.93476     11.43148         0.003695      0.009617     -0.009235
      0.87627     -4.99801      8.28779        -0.009734     -0.006574     -0.007860
      2.08541      0.25179      3.40628        -0.014665      0.000327     -0.006766
      4.92565      1.88102      6.47463        -0.009330      0.003468      0.007421
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51250610 eV

  ML energy  without entropy=     -320.51250610  ML energy(sigma->0) =     -320.51250610

      MLFF:  cpu time      0.0113: real time      0.0127
     LOOP+:  cpu time      0.0113: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.97668680 E(eV): -.32051251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      604  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48014   -12.50044   -14.41855     1.56020    -1.38368    -0.38259
  in kB     -26.84340   -24.89249   -28.71206     3.10687    -2.75536    -0.76186
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.843     -24.892     -28.712       3.107      -2.755      -0.762
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12443      0.25350      6.50856        -0.007958      0.009269      0.013073
      0.30801     -4.03695      4.78391         0.019212     -0.019657     -0.008658
      1.09002     -2.87174      4.75789         0.047285     -0.039870     -0.018766
      0.41822     -2.02544      5.00076         0.016592     -0.002730     -0.015921
     -2.44792      4.16176      8.65137         0.019253     -0.019063     -0.002967
      1.85833     -2.91049      5.54958         0.005602     -0.007972      0.001428
     -5.03331     -1.72943      9.72946        -0.007164      0.026075      0.004319
     -4.21037     -3.36457      7.80799        -0.004858      0.008387      0.019756
     -3.34544     -0.85200      7.87832        -0.003666      0.006017     -0.000484
     -1.75565      0.12924      9.79239        -0.005675     -0.000169      0.001069
     -1.73576      1.35858      2.42288        -0.000260      0.009506      0.000545
     -1.73153      1.13643      7.35689        -0.005289      0.005861      0.004222
     -1.00013      1.86391      4.89714         0.028937     -0.026859      0.002319
     -0.80951      3.52083      6.95554        -0.001948     -0.000312     -0.015135
     -0.74640     -1.34080      7.77933        -0.002401      0.003371      0.000831
     -0.52468     -1.04433     11.89730        -0.001236      0.000084     -0.003712
     -4.37170      1.95323      9.66998        -0.005123     -0.002219     -0.000005
      0.73774     -3.48943      7.67328        -0.005572     -0.001795      0.002207
      0.84084      5.57585      6.66740        -0.005038      0.006202      0.007959
      0.78317      1.12175      3.00163         0.004625      0.008433     -0.030426
      0.88290     -1.86115      9.82282         0.004889      0.006903     -0.004808
      0.87999      1.44906      6.77589         0.001228      0.004157      0.041003
      1.44489     -4.93572      9.79974        -0.018160     -0.012798      0.000173
      1.92082     -1.16128      7.49709        -0.001186     -0.008242     -0.011653
      1.94808     -0.37904      4.87009        -0.025513      0.017410      0.003145
     -2.07297      1.07019     12.21326         0.005572      0.004705     -0.001148
     -5.85271     -1.31647      7.24095        -0.001477      0.007684     -0.000765
     -1.76502      5.91606      7.22356        -0.009181     -0.016168      0.015697
     -0.58909     -5.66507      8.17666        -0.000188     -0.012335     -0.019414
      3.69808      0.91148      6.68090        -0.006028      0.005791      0.021210
      4.55473      3.40240      6.98644         0.002815      0.006198     -0.004918
     -4.61055     -1.82770      8.16054        -0.009635      0.018838      0.010120
     -1.87404     -0.24735      8.20076        -0.004883      0.003683      0.000611
     -1.86717     -0.30600     11.36511        -0.002863      0.002541      0.002881
     -0.67484      5.04087      6.40068        -0.006981      0.009455      0.003567
     -0.59824      1.95843      6.48420         0.009154     -0.008623      0.011291
     -0.54949      1.96812      3.33527         0.010701      0.001408     -0.004120
      0.73163     -1.93007      8.21218        -0.003497      0.000112     -0.008299
      0.76208     -1.93472     11.43144         0.003622      0.009561     -0.009187
      0.87623     -4.99804      8.28776        -0.009712     -0.006575     -0.007707
      2.08535      0.25180      3.40625        -0.014668      0.000292     -0.006709
      4.92561      1.88103      6.47466        -0.009328      0.003442      0.007377
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51269727 eV

  ML energy  without entropy=     -320.51269727  ML energy(sigma->0) =     -320.51269727

      MLFF:  cpu time      0.0103: real time      0.0169
     LOOP+:  cpu time      0.0103: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.97851597 E(eV): -.32051270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      605  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47836   -12.50162   -14.41907     1.55789    -1.38342    -0.38395
  in kB     -26.83984   -24.89484   -28.71311     3.10227    -2.75484    -0.76457
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.840     -24.895     -28.713       3.102      -2.755      -0.765
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12439      0.25354      6.50862        -0.007954      0.009107      0.012968
      0.30820     -4.03715      4.78382         0.019281     -0.019434     -0.008608
      1.09050     -2.87215      4.75770         0.047362     -0.039675     -0.018655
      0.41888     -2.02555      5.00012         0.016631     -0.002683     -0.015857
     -2.44715      4.16099      8.65125         0.019242     -0.019011     -0.002946
      1.85855     -2.91081      5.54963         0.005645     -0.007948      0.001427
     -5.03337     -1.72924      9.72950        -0.007134      0.026015      0.004272
     -4.21041     -3.36451      7.80813        -0.004864      0.008331      0.019702
     -3.34547     -0.85195      7.87831        -0.003641      0.005973     -0.000531
     -1.75569      0.12924      9.79240        -0.005702     -0.000132      0.001066
     -1.73576      1.35865      2.42288        -0.000325      0.009454      0.000600
     -1.73157      1.13648      7.35692        -0.005268      0.005869      0.004225
     -0.99991      1.86371      4.89715         0.028799     -0.026803      0.002314
     -0.80952      3.52083      6.95543        -0.001876     -0.000310     -0.015143
     -0.74642     -1.34078      7.77933        -0.002378      0.003401      0.000855
     -0.52469     -1.04433     11.89727        -0.001250      0.000104     -0.003709
     -4.37174      1.95321      9.66998        -0.005018     -0.001917     -0.000095
      0.73770     -3.48945      7.67330        -0.005676     -0.001821      0.002245
      0.84080      5.57590      6.66746        -0.005026      0.006188      0.007916
      0.78321      1.12182      3.00140         0.004592      0.008404     -0.030307
      0.88294     -1.86110      9.82278         0.004880      0.006883     -0.004780
      0.88000      1.44910      6.77620         0.001206      0.004059      0.040819
      1.44475     -4.93582      9.79974        -0.017989     -0.012706      0.000200
      1.92081     -1.16134      7.49701        -0.001170     -0.008299     -0.011637
      1.94789     -0.37891      4.87012        -0.025541      0.017295      0.003121
     -2.07293      1.07022     12.21325         0.005506      0.004693     -0.001126
     -5.85272     -1.31641      7.24095        -0.001490      0.007623     -0.000769
     -1.76509      5.91594      7.22368        -0.009142     -0.016072      0.015595
     -0.58909     -5.66516      8.17651        -0.000168     -0.012370     -0.019119
      3.69803      0.91153      6.68107        -0.006017      0.005723      0.020987
      4.55475      3.40245      6.98640         0.002727      0.006158     -0.004909
     -4.61059     -1.82762      8.16059        -0.009595      0.018755      0.010034
     -1.87406     -0.24733      8.20076        -0.004887      0.003706      0.000613
     -1.86718     -0.30598     11.36512        -0.002894      0.002573      0.002867
     -0.67487      5.04091      6.40070        -0.006955      0.009454      0.003486
     -0.59820      1.95839      6.48425         0.009134     -0.008632      0.011215
     -0.54944      1.96813      3.33525         0.010606      0.001365     -0.004081
      0.73161     -1.93007      8.21215        -0.003510      0.000074     -0.008239
      0.76210     -1.93467     11.43140         0.003550      0.009506     -0.009140
      0.87619     -4.99807      8.28772        -0.009691     -0.006575     -0.007556
      2.08528      0.25180      3.40622        -0.014671      0.000258     -0.006652
      4.92557      1.88105      6.47469        -0.009325      0.003416      0.007334
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51288765 eV

  ML energy  without entropy=     -320.51288765  ML energy(sigma->0) =     -320.51288765

      MLFF:  cpu time      0.0102: real time      0.0152
     LOOP+:  cpu time      0.0102: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.98034449 E(eV): -.32051289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      606  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47659   -12.50279   -14.41959     1.55560    -1.38316    -0.38531
  in kB     -26.83631   -24.89716   -28.71414     3.09771    -2.75432    -0.76728
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.836     -24.897     -28.714       3.098      -2.754      -0.767
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12436      0.25358      6.50867        -0.007950      0.008947      0.012863
      0.30839     -4.03735      4.78373         0.019349     -0.019213     -0.008558
      1.09097     -2.87255      4.75751         0.047438     -0.039483     -0.018545
      0.41954     -2.02566      4.99948         0.016671     -0.002637     -0.015792
     -2.44637      4.16022      8.65113         0.019231     -0.018959     -0.002925
      1.85878     -2.91113      5.54969         0.005687     -0.007926      0.001426
     -5.03342     -1.72904      9.72953        -0.007104      0.025955      0.004226
     -4.21045     -3.36444      7.80828        -0.004870      0.008276      0.019648
     -3.34550     -0.85191      7.87831        -0.003616      0.005929     -0.000577
     -1.75573      0.12924      9.79240        -0.005729     -0.000096      0.001064
     -1.73576      1.35873      2.42288        -0.000390      0.009403      0.000655
     -1.73161      1.13652      7.35695        -0.005248      0.005877      0.004227
     -0.99969      1.86351      4.89717         0.028661     -0.026747      0.002309
     -0.80954      3.52083      6.95532        -0.001806     -0.000307     -0.015152
     -0.74644     -1.34075      7.77934        -0.002355      0.003432      0.000879
     -0.52469     -1.04432     11.89725        -0.001265      0.000123     -0.003707
     -4.37178      1.95319      9.66998        -0.004915     -0.001618     -0.000185
      0.73766     -3.48946      7.67331        -0.005778     -0.001847      0.002282
      0.84076      5.57595      6.66752        -0.005015      0.006175      0.007874
      0.78324      1.12188      3.00117         0.004560      0.008376     -0.030189
      0.88297     -1.86105      9.82275         0.004871      0.006863     -0.004751
      0.88001      1.44913      6.77651         0.001184      0.003963      0.040636
      1.44462     -4.93592      9.79975        -0.017819     -0.012614      0.000227
      1.92080     -1.16140      7.49692        -0.001154     -0.008354     -0.011621
      1.94770     -0.37878      4.87014        -0.025570      0.017181      0.003097
     -2.07289      1.07026     12.21324         0.005440      0.004681     -0.001104
     -5.85273     -1.31636      7.24094        -0.001504      0.007562     -0.000772
     -1.76516      5.91582      7.22380        -0.009103     -0.015977      0.015493
     -0.58910     -5.66525      8.17636        -0.000149     -0.012404     -0.018828
      3.69799      0.91157      6.68123        -0.006006      0.005655      0.020765
      4.55477      3.40250      6.98637         0.002639      0.006118     -0.004900
     -4.61063     -1.82754      8.16063        -0.009555      0.018672      0.009950
     -1.87408     -0.24732      8.20076        -0.004891      0.003728      0.000614
     -1.86720     -0.30597     11.36513        -0.002925      0.002604      0.002852
     -0.67490      5.04095      6.40071        -0.006929      0.009452      0.003406
     -0.59816      1.95836      6.48430         0.009113     -0.008640      0.011141
     -0.54940      1.96813      3.33523         0.010511      0.001322     -0.004042
      0.73160     -1.93007      8.21211        -0.003523      0.000036     -0.008180
      0.76212     -1.93463     11.43136         0.003479      0.009450     -0.009094
      0.87615     -4.99810      8.28769        -0.009669     -0.006574     -0.007407
      2.08522      0.25180      3.40619        -0.014674      0.000225     -0.006595
      4.92553      1.88106      6.47472        -0.009322      0.003391      0.007290
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51307723 eV

  ML energy  without entropy=     -320.51307723  ML energy(sigma->0) =     -320.51307723

      MLFF:  cpu time      0.0101: real time      0.0180
     LOOP+:  cpu time      0.0101: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.98217237 E(eV): -.32051308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      607  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47482   -12.50395   -14.42009     1.55333    -1.38290    -0.38666
  in kB     -26.83280   -24.89947   -28.71513     3.09318    -2.75381    -0.76998
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.833     -24.899     -28.715       3.093      -2.754      -0.770
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12432      0.25362      6.50873        -0.007947      0.008789      0.012759
      0.30858     -4.03755      4.78365         0.019415     -0.018995     -0.008509
      1.09144     -2.87295      4.75732         0.047514     -0.039294     -0.018434
      0.42021     -2.02578      4.99884         0.016711     -0.002592     -0.015728
     -2.44560      4.15945      8.65101         0.019220     -0.018909     -0.002904
      1.85900     -2.91146      5.54975         0.005729     -0.007904      0.001425
     -5.03348     -1.72884      9.72956        -0.007073      0.025895      0.004181
     -4.21048     -3.36438      7.80843        -0.004877      0.008221      0.019595
     -3.34553     -0.85186      7.87831        -0.003591      0.005886     -0.000623
     -1.75577      0.12923      9.79241        -0.005755     -0.000061      0.001061
     -1.73576      1.35880      2.42289        -0.000454      0.009352      0.000710
     -1.73165      1.13657      7.35698        -0.005229      0.005886      0.004230
     -0.99947      1.86330      4.89719         0.028525     -0.026692      0.002304
     -0.80955      3.52082      6.95520        -0.001736     -0.000304     -0.015160
     -0.74646     -1.34072      7.77935        -0.002333      0.003463      0.000903
     -0.52470     -1.04432     11.89722        -0.001279      0.000143     -0.003704
     -4.37182      1.95317      9.66998        -0.004815     -0.001321     -0.000272
      0.73762     -3.48947      7.67333        -0.005879     -0.001873      0.002319
      0.84073      5.57600      6.66758        -0.005003      0.006162      0.007831
      0.78328      1.12195      3.00094         0.004528      0.008349     -0.030072
      0.88301     -1.86100      9.82271         0.004862      0.006843     -0.004723
      0.88002      1.44916      6.77682         0.001162      0.003868      0.040454
      1.44448     -4.93601      9.79975        -0.017651     -0.012523      0.000254
      1.92079     -1.16146      7.49683        -0.001139     -0.008410     -0.011605
      1.94750     -0.37865      4.87016        -0.025599      0.017068      0.003073
     -2.07284      1.07030     12.21323         0.005375      0.004670     -0.001083
     -5.85274     -1.31630      7.24094        -0.001517      0.007502     -0.000775
     -1.76523      5.91569      7.22392        -0.009063     -0.015882      0.015393
     -0.58910     -5.66535      8.17621        -0.000130     -0.012436     -0.018540
      3.69794      0.91162      6.68139        -0.005995      0.005587      0.020544
      4.55479      3.40254      6.98633         0.002552      0.006078     -0.004891
     -4.61067     -1.82746      8.16068        -0.009515      0.018589      0.009866
     -1.87410     -0.24730      8.20077        -0.004895      0.003750      0.000614
     -1.86721     -0.30596     11.36515        -0.002956      0.002635      0.002838
     -0.67493      5.04099      6.40073        -0.006904      0.009451      0.003327
     -0.59812      1.95832      6.48435         0.009093     -0.008648      0.011067
     -0.54935      1.96814      3.33521         0.010417      0.001279     -0.004003
      0.73158     -1.93007      8.21207        -0.003535     -0.000001     -0.008122
      0.76213     -1.93459     11.43132         0.003408      0.009395     -0.009048
      0.87610     -4.99812      8.28765        -0.009646     -0.006573     -0.007259
      2.08516      0.25180      3.40617        -0.014677      0.000193     -0.006539
      4.92549      1.88108      6.47475        -0.009319      0.003366      0.007247
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51326604 eV

  ML energy  without entropy=     -320.51326604  ML energy(sigma->0) =     -320.51326604

      MLFF:  cpu time      0.0103: real time      0.0144
     LOOP+:  cpu time      0.0103: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.98399963 E(eV): -.32051327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      608  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47307   -12.50510   -14.42057     1.55107    -1.38265    -0.38802
  in kB     -26.82931   -24.90177   -28.71610     3.08869    -2.75330    -0.77267
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.829     -24.902     -28.716       3.089      -2.753      -0.773
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12429      0.25366      6.50879        -0.007943      0.008633      0.012656
      0.30878     -4.03775      4.78356         0.019481     -0.018780     -0.008459
      1.09192     -2.87335      4.75713         0.047591     -0.039108     -0.018324
      0.42088     -2.02588      4.99820         0.016751     -0.002547     -0.015665
     -2.44482      4.15868      8.65089         0.019210     -0.018859     -0.002883
      1.85923     -2.91178      5.54981         0.005771     -0.007883      0.001425
     -5.03353     -1.72865      9.72959        -0.007043      0.025835      0.004135
     -4.21052     -3.36432      7.80858        -0.004883      0.008166      0.019541
     -3.34555     -0.85182      7.87830        -0.003566      0.005842     -0.000669
     -1.75582      0.12923      9.79242        -0.005781     -0.000025      0.001059
     -1.73576      1.35887      2.42289        -0.000518      0.009300      0.000764
     -1.73169      1.13661      7.35702        -0.005210      0.005894      0.004232
     -0.99925      1.86310      4.89721         0.028390     -0.026636      0.002299
     -0.80957      3.52082      6.95509        -0.001668     -0.000301     -0.015167
     -0.74648     -1.34070      7.77935        -0.002311      0.003493      0.000926
     -0.52471     -1.04432     11.89719        -0.001293      0.000163     -0.003702
     -4.37186      1.95316      9.66998        -0.004716     -0.001026     -0.000359
      0.73758     -3.48949      7.67335        -0.005978     -0.001897      0.002355
      0.84069      5.57604      6.66764        -0.004991      0.006149      0.007790
      0.78331      1.12201      3.00071         0.004496      0.008321     -0.029956
      0.88305     -1.86094      9.82268         0.004853      0.006823     -0.004696
      0.88003      1.44919      6.77713         0.001141      0.003774      0.040275
      1.44434     -4.93611      9.79975        -0.017484     -0.012432      0.000280
      1.92078     -1.16152      7.49674        -0.001124     -0.008464     -0.011590
      1.94731     -0.37852      4.87019        -0.025629      0.016956      0.003049
     -2.07280      1.07033     12.21322         0.005311      0.004658     -0.001061
     -5.85276     -1.31624      7.24093        -0.001530      0.007441     -0.000778
     -1.76530      5.91557      7.22404        -0.009023     -0.015789      0.015293
     -0.58910     -5.66544      8.17607        -0.000112     -0.012468     -0.018254
      3.69790      0.91166      6.68155        -0.005984      0.005519      0.020325
      4.55481      3.40259      6.98629         0.002465      0.006039     -0.004882
     -4.61071     -1.82738      8.16072        -0.009476      0.018506      0.009783
     -1.87412     -0.24729      8.20077        -0.004900      0.003772      0.000615
     -1.86722     -0.30595     11.36516        -0.002986      0.002665      0.002824
     -0.67496      5.04103      6.40074        -0.006879      0.009449      0.003249
     -0.59809      1.95828      6.48440         0.009072     -0.008655      0.010994
     -0.54930      1.96814      3.33519         0.010324      0.001236     -0.003965
      0.73157     -1.93007      8.21204        -0.003547     -0.000037     -0.008064
      0.76215     -1.93455     11.43129         0.003337      0.009340     -0.009003
      0.87606     -4.99815      8.28762        -0.009624     -0.006571     -0.007113
      2.08509      0.25180      3.40614        -0.014679      0.000162     -0.006483
      4.92545      1.88109      6.47479        -0.009316      0.003341      0.007204
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51345408 eV

  ML energy  without entropy=     -320.51345408  ML energy(sigma->0) =     -320.51345408

      MLFF:  cpu time      0.0108: real time      0.0127
     LOOP+:  cpu time      0.0108: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.98582629 E(eV): -.32051345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      609  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47133   -12.50625   -14.42105     1.54884    -1.38239    -0.38936
  in kB     -26.82584   -24.90405   -28.71704     3.08424    -2.75280    -0.77535
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.826     -24.904     -28.717       3.084      -2.753      -0.775
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12425      0.25370      6.50885        -0.007940      0.008478      0.012554
      0.30897     -4.03794      4.78347         0.019545     -0.018566     -0.008409
      1.09240     -2.87375      4.75694         0.047667     -0.038924     -0.018214
      0.42155     -2.02599      4.99756         0.016791     -0.002502     -0.015601
     -2.44405      4.15792      8.65077         0.019200     -0.018810     -0.002861
      1.85946     -2.91210      5.54986         0.005812     -0.007863      0.001425
     -5.03358     -1.72845      9.72963        -0.007013      0.025775      0.004091
     -4.21056     -3.36425      7.80873        -0.004889      0.008111      0.019488
     -3.34558     -0.85177      7.87830        -0.003541      0.005799     -0.000714
     -1.75586      0.12923      9.79243        -0.005807      0.000010      0.001056
     -1.73577      1.35894      2.42290        -0.000582      0.009250      0.000818
     -1.73173      1.13666      7.35705        -0.005192      0.005902      0.004234
     -0.99904      1.86290      4.89722         0.028256     -0.026580      0.002294
     -0.80958      3.52082      6.95497        -0.001600     -0.000299     -0.015174
     -0.74650     -1.34067      7.77936        -0.002288      0.003524      0.000948
     -0.52472     -1.04432     11.89716        -0.001307      0.000182     -0.003700
     -4.37189      1.95314      9.66998        -0.004620     -0.000735     -0.000444
      0.73754     -3.48950      7.67336        -0.006076     -0.001922      0.002390
      0.84065      5.57609      6.66770        -0.004978      0.006135      0.007748
      0.78335      1.12207      3.00048         0.004465      0.008294     -0.029842
      0.88308     -1.86089      9.82264         0.004844      0.006803     -0.004668
      0.88003      1.44922      6.77743         0.001119      0.003681      0.040097
      1.44421     -4.93620      9.79975        -0.017318     -0.012342      0.000307
      1.92077     -1.16159      7.49665        -0.001109     -0.008517     -0.011574
      1.94712     -0.37839      4.87021        -0.025658      0.016845      0.003025
     -2.07276      1.07037     12.21321         0.005247      0.004647     -0.001040
     -5.85277     -1.31618      7.24093        -0.001543      0.007381     -0.000781
     -1.76537      5.91545      7.22415        -0.008982     -0.015695      0.015195
     -0.58910     -5.66553      8.17592        -0.000093     -0.012498     -0.017971
      3.69785      0.91170      6.68171        -0.005973      0.005452      0.020107
      4.55483      3.40264      6.98625         0.002379      0.005999     -0.004874
     -4.61075     -1.82730      8.16076        -0.009437      0.018423      0.009701
     -1.87415     -0.24727      8.20077        -0.004904      0.003794      0.000616
     -1.86723     -0.30594     11.36517        -0.003015      0.002696      0.002810
     -0.67499      5.04107      6.40076        -0.006853      0.009447      0.003172
     -0.59805      1.95824      6.48445         0.009052     -0.008662      0.010922
     -0.54926      1.96815      3.33518         0.010232      0.001193     -0.003928
      0.73155     -1.93007      8.21200        -0.003559     -0.000073     -0.008008
      0.76216     -1.93451     11.43125         0.003267      0.009285     -0.008958
      0.87602     -4.99818      8.28759        -0.009602     -0.006568     -0.006969
      2.08503      0.25180      3.40611        -0.014681      0.000132     -0.006428
      4.92541      1.88111      6.47482        -0.009313      0.003316      0.007161
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51364138 eV

  ML energy  without entropy=     -320.51364138  ML energy(sigma->0) =     -320.51364138

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.98765234 E(eV): -.32051364E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      610  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46960   -12.50738   -14.42150     1.54662    -1.38214    -0.39071
  in kB     -26.82240   -24.90631   -28.71795     3.07982    -2.75229    -0.77803
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.822     -24.906     -28.718       3.080      -2.752      -0.778
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12421      0.25374      6.50891        -0.007938      0.008326      0.012452
      0.30917     -4.03813      4.78339         0.019608     -0.018355     -0.008359
      1.09288     -2.87415      4.75676         0.047743     -0.038744     -0.018104
      0.42223     -2.02610      4.99692         0.016831     -0.002458     -0.015538
     -2.44327      4.15715      8.65066         0.019191     -0.018762     -0.002840
      1.85969     -2.91242      5.54992         0.005854     -0.007843      0.001426
     -5.03364     -1.72825      9.72966        -0.006983      0.025715      0.004046
     -4.21059     -3.36419      7.80888        -0.004896      0.008057      0.019434
     -3.34561     -0.85173      7.87829        -0.003517      0.005756     -0.000758
     -1.75590      0.12923      9.79244        -0.005833      0.000045      0.001053
     -1.73577      1.35901      2.42290        -0.000645      0.009199      0.000871
     -1.73177      1.13670      7.35708        -0.005174      0.005910      0.004236
     -0.99882      1.86270      4.89724         0.028123     -0.026525      0.002290
     -0.80959      3.52082      6.95486        -0.001534     -0.000296     -0.015181
     -0.74651     -1.34065      7.77936        -0.002266      0.003554      0.000970
     -0.52473     -1.04432     11.89713        -0.001320      0.000202     -0.003698
     -4.37193      1.95313      9.66998        -0.004526     -0.000445     -0.000528
      0.73749     -3.48951      7.67338        -0.006173     -0.001945      0.002425
      0.84061      5.57614      6.66776        -0.004966      0.006122      0.007707
      0.78338      1.12214      3.00026         0.004433      0.008267     -0.029728
      0.88312     -1.86084      9.82260         0.004834      0.006783     -0.004642
      0.88004      1.44925      6.77774         0.001098      0.003590      0.039920
      1.44407     -4.93630      9.79975        -0.017153     -0.012251      0.000332
      1.92077     -1.16165      7.49657        -0.001094     -0.008570     -0.011559
      1.94692     -0.37826      4.87023        -0.025688      0.016735      0.003002
     -2.07272      1.07040     12.21321         0.005184      0.004635     -0.001019
     -5.85278     -1.31613      7.24092        -0.001556      0.007321     -0.000783
     -1.76544      5.91533      7.22427        -0.008942     -0.015603      0.015097
     -0.58910     -5.66563      8.17578        -0.000076     -0.012527     -0.017690
      3.69781      0.91174      6.68186        -0.005962      0.005385      0.019891
      4.55485      3.40268      6.98622         0.002293      0.005960     -0.004865
     -4.61079     -1.82722      8.16080        -0.009399      0.018341      0.009620
     -1.87417     -0.24725      8.20077        -0.004909      0.003816      0.000616
     -1.86725     -0.30593     11.36518        -0.003045      0.002726      0.002796
     -0.67502      5.04111      6.40077        -0.006828      0.009445      0.003096
     -0.59801      1.95821      6.48449         0.009031     -0.008669      0.010851
     -0.54921      1.96816      3.33516         0.010141      0.001151     -0.003891
      0.73154     -1.93007      8.21197        -0.003571     -0.000108     -0.007952
      0.76218     -1.93447     11.43121         0.003198      0.009230     -0.008914
      0.87598     -4.99821      8.28756        -0.009579     -0.006565     -0.006826
      2.08497      0.25180      3.40608        -0.014682      0.000102     -0.006373
      4.92537      1.88112      6.47485        -0.009310      0.003291      0.007118
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51382794 eV

  ML energy  without entropy=     -320.51382794  ML energy(sigma->0) =     -320.51382794

      MLFF:  cpu time      0.0100: real time      0.0164
     LOOP+:  cpu time      0.0100: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.98947782 E(eV): -.32051383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      611  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46788   -12.50851   -14.42195     1.54442    -1.38189    -0.39205
  in kB     -26.81897   -24.90856   -28.71884     3.07544    -2.75179    -0.78070
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.819     -24.908     -28.719       3.075      -2.752      -0.781
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12418      0.25378      6.50896        -0.007935      0.008176      0.012352
      0.30936     -4.03832      4.78330         0.019671     -0.018146     -0.008309
      1.09336     -2.87454      4.75657         0.047820     -0.038566     -0.017994
      0.42290     -2.02620      4.99629         0.016872     -0.002414     -0.015476
     -2.44249      4.15639      8.65054         0.019182     -0.018714     -0.002818
      1.85992     -2.91274      5.54998         0.005895     -0.007825      0.001426
     -5.03369     -1.72806      9.72969        -0.006953      0.025655      0.004002
     -4.21063     -3.36413      7.80903        -0.004902      0.008003      0.019381
     -3.34563     -0.85168      7.87829        -0.003493      0.005712     -0.000802
     -1.75595      0.12923      9.79244        -0.005858      0.000080      0.001050
     -1.73577      1.35908      2.42291        -0.000707      0.009149      0.000924
     -1.73181      1.13675      7.35711        -0.005156      0.005918      0.004239
     -0.99861      1.86250      4.89726         0.027991     -0.026469      0.002285
     -0.80961      3.52081      6.95474        -0.001468     -0.000293     -0.015187
     -0.74653     -1.34062      7.77937        -0.002245      0.003585      0.000992
     -0.52474     -1.04432     11.89711        -0.001333      0.000221     -0.003696
     -4.37197      1.95312      9.66997        -0.004434     -0.000159     -0.000611
      0.73745     -3.48953      7.67340        -0.006269     -0.001969      0.002458
      0.84057      5.57618      6.66782        -0.004953      0.006109      0.007666
      0.78342      1.12220      3.00003         0.004403      0.008241     -0.029616
      0.88316     -1.86079      9.82257         0.004825      0.006763     -0.004615
      0.88005      1.44928      6.77805         0.001077      0.003499      0.039746
      1.44394     -4.93639      9.79975        -0.016989     -0.012162      0.000358
      1.92076     -1.16171      7.49648        -0.001080     -0.008622     -0.011545
      1.94673     -0.37813      4.87026        -0.025719      0.016626      0.002979
     -2.07268      1.07044     12.21320         0.005121      0.004624     -0.000998
     -5.85279     -1.31607      7.24091        -0.001569      0.007261     -0.000786
     -1.76551      5.91521      7.22439        -0.008900     -0.015511      0.015001
     -0.58910     -5.66572      8.17564        -0.000058     -0.012554     -0.017412
      3.69776      0.91179      6.68202        -0.005950      0.005319      0.019676
      4.55487      3.40273      6.98618         0.002208      0.005921     -0.004857
     -4.61083     -1.82714      8.16085        -0.009361      0.018259      0.009539
     -1.87419     -0.24724      8.20078        -0.004914      0.003838      0.000616
     -1.86726     -0.30592     11.36520        -0.003074      0.002756      0.002782
     -0.67505      5.04115      6.40079        -0.006803      0.009443      0.003021
     -0.59797      1.95817      6.48454         0.009010     -0.008675      0.010781
     -0.54917      1.96816      3.33514         0.010050      0.001109     -0.003854
      0.73152     -1.93007      8.21193        -0.003583     -0.000142     -0.007897
      0.76219     -1.93443     11.43117         0.003129      0.009175     -0.008871
      0.87594     -4.99824      8.28753        -0.009556     -0.006561     -0.006684
      2.08490      0.25180      3.40605        -0.014683      0.000074     -0.006318
      4.92533      1.88114      6.47488        -0.009307      0.003266      0.007075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51401378 eV

  ML energy  without entropy=     -320.51401378  ML energy(sigma->0) =     -320.51401378

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.99130273 E(eV): -.32051401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      612  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46617   -12.50964   -14.42238     1.54223    -1.38164    -0.39339
  in kB     -26.81557   -24.91080   -28.71970     3.07110    -2.75129    -0.78336
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.815     -24.911     -28.720       3.071      -2.751      -0.783
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12414      0.25382      6.50902        -0.007933      0.008027      0.012251
      0.30956     -4.03851      4.78322         0.019732     -0.017939     -0.008259
      1.09384     -2.87494      4.75639         0.047896     -0.038391     -0.017884
      0.42359     -2.02630      4.99565         0.016912     -0.002370     -0.015413
     -2.44171      4.15563      8.65042         0.019173     -0.018668     -0.002797
      1.86016     -2.91305      5.55004         0.005935     -0.007807      0.001427
     -5.03374     -1.72786      9.72972        -0.006923      0.025595      0.003959
     -4.21067     -3.36407      7.80918        -0.004909      0.007949      0.019327
     -3.34566     -0.85164      7.87828        -0.003469      0.005669     -0.000846
     -1.75599      0.12923      9.79245        -0.005883      0.000114      0.001047
     -1.73578      1.35915      2.42291        -0.000769      0.009099      0.000976
     -1.73185      1.13679      7.35714        -0.005139      0.005926      0.004241
     -0.99839      1.86229      4.89728         0.027860     -0.026414      0.002280
     -0.80962      3.52081      6.95463        -0.001404     -0.000290     -0.015192
     -0.74655     -1.34059      7.77938        -0.002223      0.003615      0.001013
     -0.52475     -1.04432     11.89708        -0.001346      0.000241     -0.003694
     -4.37200      1.95312      9.66997        -0.004344      0.000126     -0.000693
      0.73740     -3.48954      7.67342        -0.006363     -0.001991      0.002492
      0.84054      5.57623      6.66787        -0.004940      0.006096      0.007625
      0.78345      1.12226      2.99980         0.004372      0.008214     -0.029505
      0.88319     -1.86074      9.82253         0.004815      0.006743     -0.004589
      0.88006      1.44931      6.77835         0.001057      0.003410      0.039573
      1.44381     -4.93649      9.79976        -0.016827     -0.012072      0.000383
      1.92075     -1.16178      7.49639        -0.001066     -0.008673     -0.011530
      1.94653     -0.37800      4.87028        -0.025749      0.016518      0.002955
     -2.07264      1.07047     12.21319         0.005059      0.004613     -0.000977
     -5.85280     -1.31601      7.24091        -0.001582      0.007201     -0.000789
     -1.76557      5.91509      7.22450        -0.008859     -0.015419      0.014906
     -0.58910     -5.66582      8.17551        -0.000041     -0.012581     -0.017137
      3.69772      0.91183      6.68217        -0.005939      0.005252      0.019462
      4.55489      3.40277      6.98614         0.002123      0.005882     -0.004848
     -4.61088     -1.82706      8.16089        -0.009324      0.018177      0.009459
     -1.87421     -0.24722      8.20078        -0.004918      0.003860      0.000616
     -1.86727     -0.30591     11.36521        -0.003102      0.002785      0.002768
     -0.67508      5.04119      6.40080        -0.006777      0.009440      0.002946
     -0.59793      1.95813      6.48459         0.008989     -0.008680      0.010711
     -0.54912      1.96817      3.33513         0.009960      0.001067     -0.003817
      0.73151     -1.93007      8.21190        -0.003595     -0.000175     -0.007843
      0.76221     -1.93439     11.43113         0.003060      0.009120     -0.008828
      0.87590     -4.99827      8.28750        -0.009534     -0.006556     -0.006544
      2.08484      0.25180      3.40602        -0.014684      0.000046     -0.006264
      4.92529      1.88115      6.47491        -0.009303      0.003241      0.007032
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51419891 eV

  ML energy  without entropy=     -320.51419891  ML energy(sigma->0) =     -320.51419891

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.99312709 E(eV): -.32051420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      613  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46448   -12.51075   -14.42280     1.54007    -1.38139    -0.39472
  in kB     -26.81219   -24.91301   -28.72053     3.06678    -2.75080    -0.78602
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.812     -24.913     -28.720       3.067      -2.751      -0.786
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12411      0.25386      6.50908        -0.007931      0.007880      0.012152
      0.30976     -4.03870      4.78313         0.019792     -0.017735     -0.008209
      1.09432     -2.87533      4.75620         0.047972     -0.038219     -0.017774
      0.42427     -2.02640      4.99502         0.016953     -0.002327     -0.015351
     -2.44094      4.15486      8.65031         0.019165     -0.018622     -0.002775
      1.86039     -2.91337      5.55010         0.005976     -0.007789      0.001429
     -5.03380     -1.72766      9.72975        -0.006893      0.025535      0.003916
     -4.21070     -3.36401      7.80932        -0.004915      0.007896      0.019274
     -3.34569     -0.85160      7.87828        -0.003445      0.005626     -0.000890
     -1.75604      0.12923      9.79246        -0.005907      0.000149      0.001044
     -1.73578      1.35922      2.42292        -0.000830      0.009049      0.001028
     -1.73189      1.13683      7.35718        -0.005122      0.005935      0.004243
     -0.99818      1.86209      4.89729         0.027730     -0.026358      0.002276
     -0.80963      3.52081      6.95451        -0.001340     -0.000287     -0.015197
     -0.74657     -1.34057      7.77939        -0.002201      0.003645      0.001034
     -0.52476     -1.04432     11.89705        -0.001359      0.000260     -0.003692
     -4.37204      1.95311      9.66997        -0.004256      0.000408     -0.000773
      0.73735     -3.48956      7.67343        -0.006456     -0.002014      0.002524
      0.84050      5.57628      6.66793        -0.004928      0.006083      0.007585
      0.78348      1.12233      2.99957         0.004342      0.008188     -0.029395
      0.88323     -1.86068      9.82250         0.004805      0.006723     -0.004563
      0.88007      1.44934      6.77866         0.001036      0.003322      0.039401
      1.44368     -4.93658      9.79976        -0.016666     -0.011983      0.000407
      1.92074     -1.16184      7.49630        -0.001051     -0.008724     -0.011516
      1.94634     -0.37787      4.87030        -0.025780      0.016410      0.002932
     -2.07260      1.07051     12.21318         0.004998      0.004602     -0.000957
     -5.85281     -1.31596      7.24090        -0.001595      0.007142     -0.000791
     -1.76564      5.91497      7.22462        -0.008817     -0.015327      0.014812
     -0.58910     -5.66591      8.17537        -0.000024     -0.012606     -0.016864
      3.69767      0.91187      6.68232        -0.005927      0.005186      0.019250
      4.55491      3.40282      6.98611         0.002038      0.005843     -0.004840
     -4.61092     -1.82698      8.16093        -0.009286      0.018095      0.009380
     -1.87423     -0.24720      8.20078        -0.004923      0.003881      0.000616
     -1.86729     -0.30589     11.36522        -0.003131      0.002815      0.002754
     -0.67511      5.04123      6.40081        -0.006751      0.009438      0.002873
     -0.59789      1.95809      6.48464         0.008968     -0.008686      0.010643
     -0.54908      1.96817      3.33511         0.009871      0.001025     -0.003781
      0.73149     -1.93007      8.21186        -0.003606     -0.000208     -0.007790
      0.76222     -1.93435     11.43109         0.002992      0.009066     -0.008786
      0.87585     -4.99829      8.28747        -0.009511     -0.006551     -0.006405
      2.08478      0.25181      3.40600        -0.014685      0.000018     -0.006211
      4.92525      1.88117      6.47494        -0.009299      0.003217      0.006990
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51438334 eV

  ML energy  without entropy=     -320.51438334  ML energy(sigma->0) =     -320.51438334

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.99495091 E(eV): -.32051438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      614  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46279   -12.51186   -14.42320     1.53792    -1.38114    -0.39605
  in kB     -26.80884   -24.91522   -28.72134     3.06251    -2.75030    -0.78867
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.809     -24.915     -28.721       3.062      -2.750      -0.789
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12407      0.25390      6.50913        -0.007929      0.007735      0.012053
      0.30996     -4.03888      4.78305         0.019851     -0.017532     -0.008159
      1.09481     -2.87572      4.75602         0.048048     -0.038050     -0.017665
      0.42495     -2.02650      4.99439         0.016994     -0.002285     -0.015290
     -2.44016      4.15410      8.65019         0.019157     -0.018578     -0.002753
      1.86063     -2.91369      5.55015         0.006016     -0.007773      0.001430
     -5.03385     -1.72747      9.72978        -0.006863      0.025475      0.003874
     -4.21074     -3.36394      7.80947        -0.004922      0.007842      0.019221
     -3.34572     -0.85155      7.87827        -0.003422      0.005583     -0.000932
     -1.75608      0.12923      9.79247        -0.005932      0.000183      0.001040
     -1.73579      1.35929      2.42293        -0.000891      0.008999      0.001080
     -1.73193      1.13688      7.35721        -0.005106      0.005943      0.004244
     -0.99796      1.86189      4.89731         0.027602     -0.026303      0.002271
     -0.80964      3.52081      6.95440        -0.001277     -0.000284     -0.015202
     -0.74658     -1.34054      7.77939        -0.002180      0.003676      0.001054
     -0.52477     -1.04432     11.89702        -0.001372      0.000279     -0.003690
     -4.37207      1.95311      9.66996        -0.004170      0.000687     -0.000852
      0.73731     -3.48957      7.67345        -0.006547     -0.002035      0.002556
      0.84046      5.57632      6.66799        -0.004915      0.006070      0.007545
      0.78352      1.12239      2.99935         0.004312      0.008162     -0.029286
      0.88327     -1.86063      9.82246         0.004795      0.006703     -0.004538
      0.88008      1.44936      6.77896         0.001016      0.003235      0.039232
      1.44355     -4.93667      9.79976        -0.016506     -0.011894      0.000432
      1.92073     -1.16191      7.49621        -0.001037     -0.008773     -0.011502
      1.94614     -0.37774      4.87033        -0.025812      0.016304      0.002909
     -2.07256      1.07054     12.21317         0.004937      0.004592     -0.000937
     -5.85282     -1.31590      7.24090        -0.001608      0.007083     -0.000794
     -1.76571      5.91485      7.22473        -0.008776     -0.015237      0.014719
     -0.58910     -5.66601      8.17524        -0.000008     -0.012631     -0.016594
      3.69762      0.91191      6.68247        -0.005916      0.005121      0.019039
      4.55493      3.40286      6.98607         0.001954      0.005805     -0.004832
     -4.61096     -1.82690      8.16097        -0.009250      0.018014      0.009301
     -1.87425     -0.24719      8.20079        -0.004929      0.003903      0.000615
     -1.86730     -0.30588     11.36523        -0.003158      0.002844      0.002740
     -0.67514      5.04127      6.40083        -0.006725      0.009435      0.002800
     -0.59785      1.95806      6.48468         0.008946     -0.008691      0.010575
     -0.54904      1.96818      3.33509         0.009782      0.000983     -0.003745
      0.73147     -1.93007      8.21183        -0.003618     -0.000240     -0.007737
      0.76223     -1.93431     11.43105         0.002924      0.009012     -0.008744
      0.87581     -4.99832      8.28744        -0.009488     -0.006545     -0.006268
      2.08471      0.25181      3.40597        -0.014685     -0.000009     -0.006158
      4.92521      1.88118      6.47497        -0.009295      0.003192      0.006947
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51456709 eV

  ML energy  without entropy=     -320.51456709  ML energy(sigma->0) =     -320.51456709

      MLFF:  cpu time      0.0102: real time      0.0161
     LOOP+:  cpu time      0.0102: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.99677420 E(eV): -.32051457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      615  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46112   -12.51296   -14.42360     1.53579    -1.38089    -0.39738
  in kB     -26.80551   -24.91741   -28.72212     3.05826    -2.74981    -0.79131
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.805     -24.917     -28.722       3.058      -2.750      -0.791
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12404      0.25393      6.50919        -0.007928      0.007592      0.011955
      0.31016     -4.03907      4.78296         0.019909     -0.017332     -0.008109
      1.09530     -2.87612      4.75584         0.048124     -0.037884     -0.017555
      0.42564     -2.02660      4.99377         0.017036     -0.002243     -0.015229
     -2.43937      4.15334      8.65008         0.019149     -0.018533     -0.002731
      1.86087     -2.91401      5.55021         0.006056     -0.007757      0.001432
     -5.03390     -1.72727      9.72981        -0.006833      0.025416      0.003832
     -4.21078     -3.36388      7.80962        -0.004929      0.007790      0.019167
     -3.34574     -0.85151      7.87827        -0.003398      0.005540     -0.000975
     -1.75613      0.12923      9.79248        -0.005956      0.000216      0.001037
     -1.73579      1.35936      2.42293        -0.000951      0.008950      0.001131
     -1.73197      1.13693      7.35724        -0.005090      0.005951      0.004246
     -0.99775      1.86169      4.89733         0.027474     -0.026248      0.002267
     -0.80965      3.52081      6.95428        -0.001216     -0.000281     -0.015206
     -0.74660     -1.34051      7.77940        -0.002159      0.003706      0.001074
     -0.52478     -1.04431     11.89699        -0.001384      0.000298     -0.003689
     -4.37210      1.95311      9.66996        -0.004087      0.000964     -0.000930
      0.73726     -3.48959      7.67347        -0.006638     -0.002057      0.002587
      0.84042      5.57637      6.66805        -0.004902      0.006057      0.007505
      0.78355      1.12245      2.99912         0.004283      0.008137     -0.029179
      0.88330     -1.86058      9.82243         0.004785      0.006683     -0.004513
      0.88009      1.44939      6.77926         0.000995      0.003150      0.039064
      1.44342     -4.93677      9.79976        -0.016348     -0.011806      0.000456
      1.92072     -1.16197      7.49613        -0.001024     -0.008822     -0.011488
      1.94595     -0.37762      4.87035        -0.025843      0.016198      0.002886
     -2.07252      1.07058     12.21317         0.004877      0.004581     -0.000917
     -5.85284     -1.31585      7.24089        -0.001620      0.007024     -0.000796
     -1.76578      5.91474      7.22485        -0.008734     -0.015146      0.014628
     -0.58910     -5.66610      8.17511         0.000008     -0.012654     -0.016326
      3.69758      0.91195      6.68262        -0.005905      0.005055      0.018830
      4.55494      3.40291      6.98603         0.001871      0.005766     -0.004824
     -4.61100     -1.82682      8.16101        -0.009213      0.017933      0.009224
     -1.87427     -0.24717      8.20079        -0.004934      0.003924      0.000615
     -1.86731     -0.30587     11.36524        -0.003186      0.002873      0.002726
     -0.67517      5.04132      6.40084        -0.006699      0.009432      0.002728
     -0.59781      1.95802      6.48473         0.008925     -0.008695      0.010508
     -0.54899      1.96818      3.33508         0.009695      0.000942     -0.003709
      0.73146     -1.93007      8.21180        -0.003629     -0.000271     -0.007685
      0.76225     -1.93427     11.43101         0.002857      0.008958     -0.008703
      0.87577     -4.99835      8.28741        -0.009465     -0.006539     -0.006133
      2.08465      0.25181      3.40594        -0.014685     -0.000035     -0.006105
      4.92517      1.88119      6.47500        -0.009291      0.003168      0.006905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51475017 eV

  ML energy  without entropy=     -320.51475017  ML energy(sigma->0) =     -320.51475017

      MLFF:  cpu time      0.0103: real time      0.0143
     LOOP+:  cpu time      0.0103: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   0.99859698 E(eV): -.32051475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      616  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45946   -12.51405   -14.42398     1.53367    -1.38065    -0.39870
  in kB     -26.80220   -24.91959   -28.72288     3.05405    -2.74933    -0.79394
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.802     -24.919     -28.723       3.054      -2.749      -0.794
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12400      0.25397      6.50924        -0.007927      0.007450      0.011858
      0.31036     -4.03925      4.78288         0.019967     -0.017134     -0.008059
      1.09578     -2.87651      4.75566         0.048201     -0.037720     -0.017446
      0.42633     -2.02669      4.99314         0.017077     -0.002201     -0.015168
     -2.43859      4.15258      8.64997         0.019142     -0.018490     -0.002710
      1.86112     -2.91433      5.55027         0.006095     -0.007742      0.001434
     -5.03396     -1.72708      9.72984        -0.006803      0.025356      0.003790
     -4.21082     -3.36382      7.80977        -0.004936      0.007737      0.019114
     -3.34577     -0.85147      7.87826        -0.003375      0.005498     -0.001017
     -1.75617      0.12923      9.79248        -0.005980      0.000250      0.001034
     -1.73580      1.35943      2.42294        -0.001011      0.008901      0.001181
     -1.73201      1.13697      7.35727        -0.005074      0.005959      0.004248
     -0.99754      1.86149      4.89735         0.027348     -0.026193      0.002262
     -0.80966      3.52080      6.95416        -0.001155     -0.000278     -0.015209
     -0.74662     -1.34048      7.77941        -0.002137      0.003736      0.001094
     -0.52479     -1.04431     11.89696        -0.001396      0.000317     -0.003687
     -4.37214      1.95311      9.66995        -0.004005      0.001239     -0.001007
      0.73721     -3.48960      7.67349        -0.006727     -0.002078      0.002618
      0.84039      5.57642      6.66811        -0.004889      0.006044      0.007465
      0.78358      1.12251      2.99890         0.004253      0.008111     -0.029072
      0.88334     -1.86053      9.82239         0.004775      0.006663     -0.004488
      0.88009      1.44942      6.77956         0.000975      0.003065      0.038897
      1.44329     -4.93686      9.79977        -0.016190     -0.011718      0.000479
      1.92072     -1.16204      7.49604        -0.001010     -0.008870     -0.011475
      1.94575     -0.37749      4.87037        -0.025876      0.016093      0.002864
     -2.07248      1.07061     12.21316         0.004818      0.004571     -0.000897
     -5.85285     -1.31579      7.24088        -0.001633      0.006965     -0.000799
     -1.76585      5.91462      7.22496        -0.008691     -0.015056      0.014537
     -0.58910     -5.66620      8.17498         0.000024     -0.012676     -0.016060
      3.69753      0.91199      6.68277        -0.005893      0.004990      0.018622
      4.55496      3.40295      6.98600         0.001788      0.005728     -0.004816
     -4.61104     -1.82674      8.16105        -0.009177      0.017852      0.009146
     -1.87429     -0.24715      8.20079        -0.004939      0.003945      0.000614
     -1.86733     -0.30586     11.36526        -0.003212      0.002902      0.002711
     -0.67520      5.04136      6.40085        -0.006673      0.009429      0.002657
     -0.59777      1.95798      6.48478         0.008904     -0.008700      0.010442
     -0.54895      1.96819      3.33506         0.009608      0.000901     -0.003674
      0.73144     -1.93007      8.21176        -0.003640     -0.000302     -0.007634
      0.76226     -1.93423     11.43098         0.002790      0.008904     -0.008662
      0.87573     -4.99838      8.28738        -0.009442     -0.006532     -0.005999
      2.08459      0.25181      3.40591        -0.014685     -0.000060     -0.006053
      4.92513      1.88121      6.47503        -0.009287      0.003144      0.006863
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51493259 eV

  ML energy  without entropy=     -320.51493259  ML energy(sigma->0) =     -320.51493259

      MLFF:  cpu time      0.0110: real time      0.0129
     LOOP+:  cpu time      0.0110: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.00041926 E(eV): -.32051493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      617  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45781   -12.51514   -14.42434     1.53158    -1.38041    -0.40002
  in kB     -26.79892   -24.92175   -28.72361     3.04987    -2.74884    -0.79657
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.799     -24.922     -28.724       3.050      -2.749      -0.797
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12396      0.25400      6.50930        -0.007926      0.007310      0.011761
      0.31056     -4.03943      4.78280         0.020023     -0.016938     -0.008009
      1.09627     -2.87689      4.75548         0.048277     -0.037559     -0.017337
      0.42702     -2.02679      4.99251         0.017119     -0.002159     -0.015107
     -2.43781      4.15182      8.64985         0.019136     -0.018448     -0.002688
      1.86136     -2.91465      5.55033         0.006135     -0.007728      0.001436
     -5.03401     -1.72688      9.72987        -0.006773      0.025296      0.003749
     -4.21085     -3.36376      7.80991        -0.004942      0.007685      0.019061
     -3.34579     -0.85142      7.87825        -0.003352      0.005455     -0.001059
     -1.75622      0.12924      9.79249        -0.006003      0.000283      0.001030
     -1.73581      1.35950      2.42295        -0.001070      0.008852      0.001231
     -1.73205      1.13702      7.35731        -0.005059      0.005967      0.004249
     -0.99733      1.86128      4.89736         0.027222     -0.026138      0.002258
     -0.80967      3.52080      6.95405        -0.001095     -0.000274     -0.015212
     -0.74663     -1.34046      7.77942        -0.002116      0.003766      0.001113
     -0.52480     -1.04431     11.89694        -0.001408      0.000336     -0.003686
     -4.37217      1.95312      9.66995        -0.003926      0.001512     -0.001083
      0.73716     -3.48962      7.67351        -0.006814     -0.002098      0.002648
      0.84035      5.57646      6.66817        -0.004876      0.006031      0.007426
      0.78362      1.12258      2.99867         0.004224      0.008086     -0.028967
      0.88338     -1.86048      9.82236         0.004765      0.006643     -0.004464
      0.88010      1.44944      6.77987         0.000955      0.002982      0.038732
      1.44316     -4.93695      9.79977        -0.016034     -0.011630      0.000503
      1.92071     -1.16211      7.49595        -0.000996     -0.008917     -0.011461
      1.94555     -0.37737      4.87039        -0.025908      0.015989      0.002841
     -2.07245      1.07065     12.21315         0.004759      0.004561     -0.000878
     -5.85286     -1.31574      7.24088        -0.001646      0.006906     -0.000801
     -1.76591      5.91450      7.22507        -0.008649     -0.014967      0.014447
     -0.58910     -5.66630      8.17485         0.000039     -0.012697     -0.015797
      3.69749      0.91203      6.68292        -0.005882      0.004926      0.018415
      4.55497      3.40300      6.98596         0.001705      0.005690     -0.004808
     -4.61108     -1.82666      8.16109        -0.009141      0.017771      0.009070
     -1.87432     -0.24714      8.20079        -0.004945      0.003966      0.000613
     -1.86734     -0.30585     11.36527        -0.003239      0.002930      0.002697
     -0.67523      5.04140      6.40087        -0.006647      0.009426      0.002587
     -0.59773      1.95794      6.48482         0.008882     -0.008704      0.010377
     -0.54891      1.96819      3.33504         0.009522      0.000860     -0.003639
      0.73143     -1.93008      8.21173        -0.003651     -0.000332     -0.007584
      0.76227     -1.93419     11.43094         0.002724      0.008850     -0.008622
      0.87569     -4.99841      8.28735        -0.009419     -0.006524     -0.005866
      2.08452      0.25181      3.40589        -0.014685     -0.000084     -0.006001
      4.92509      1.88122      6.47506        -0.009283      0.003120      0.006821
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51511436 eV

  ML energy  without entropy=     -320.51511436  ML energy(sigma->0) =     -320.51511436

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.00224106 E(eV): -.32051511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      618  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45617   -12.51622   -14.42470     1.52950    -1.38016    -0.40133
  in kB     -26.79566   -24.92390   -28.72432     3.04573    -2.74836    -0.79919
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.796     -24.924     -28.724       3.046      -2.748      -0.799
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12393      0.25404      6.50935        -0.007925      0.007172      0.011665
      0.31077     -4.03961      4.78271         0.020078     -0.016744     -0.007958
      1.09677     -2.87728      4.75530         0.048353     -0.037400     -0.017229
      0.42772     -2.02688      4.99189         0.017161     -0.002118     -0.015047
     -2.43703      4.15107      8.64974         0.019129     -0.018406     -0.002665
      1.86161     -2.91496      5.55039         0.006174     -0.007714      0.001439
     -5.03406     -1.72669      9.72990        -0.006744      0.025236      0.003709
     -4.21089     -3.36370      7.81006        -0.004949      0.007633      0.019009
     -3.34582     -0.85138      7.87824        -0.003330      0.005413     -0.001100
     -1.75626      0.12924      9.79250        -0.006026      0.000316      0.001027
     -1.73581      1.35957      2.42296        -0.001129      0.008803      0.001281
     -1.73209      1.13706      7.35734        -0.005044      0.005975      0.004250
     -0.99711      1.86108      4.89738         0.027098     -0.026083      0.002253
     -0.80968      3.52080      6.95393        -0.001036     -0.000271     -0.015215
     -0.74665     -1.34043      7.77943        -0.002096      0.003796      0.001132
     -0.52481     -1.04431     11.89691        -0.001420      0.000354     -0.003684
     -4.37220      1.95312      9.66994        -0.003848      0.001782     -0.001157
      0.73711     -3.48963      7.67353        -0.006901     -0.002118      0.002677
      0.84031      5.57651      6.66822        -0.004863      0.006018      0.007387
      0.78365      1.12264      2.99845         0.004195      0.008061     -0.028862
      0.88342     -1.86043      9.82232         0.004755      0.006623     -0.004440
      0.88011      1.44946      6.78016         0.000935      0.002900      0.038569
      1.44304     -4.93704      9.79977        -0.015879     -0.011543      0.000526
      1.92070     -1.16218      7.49586        -0.000983     -0.008963     -0.011448
      1.94535     -0.37724      4.87042        -0.025941      0.015886      0.002819
     -2.07241      1.07068     12.21314         0.004700      0.004550     -0.000859
     -5.85287     -1.31568      7.24087        -0.001659      0.006848     -0.000803
     -1.76598      5.91439      7.22518        -0.008606     -0.014878      0.014358
     -0.58910     -5.66639      8.17472         0.000054     -0.012716     -0.015537
      3.69744      0.91207      6.68306        -0.005870      0.004861      0.018210
      4.55499      3.40304      6.98592         0.001623      0.005652     -0.004801
     -4.61112     -1.82658      8.16114        -0.009106      0.017690      0.008994
     -1.87434     -0.24712      8.20080        -0.004950      0.003987      0.000612
     -1.86735     -0.30583     11.36528        -0.003265      0.002959      0.002683
     -0.67526      5.04144      6.40088        -0.006621      0.009422      0.002518
     -0.59769      1.95790      6.48487         0.008861     -0.008708      0.010312
     -0.54886      1.96819      3.33503         0.009436      0.000819     -0.003605
      0.73141     -1.93008      8.21169        -0.003662     -0.000361     -0.007534
      0.76228     -1.93415     11.43090         0.002658      0.008796     -0.008582
      0.87565     -4.99844      8.28733        -0.009396     -0.006517     -0.005735
      2.08446      0.25181      3.40586        -0.014684     -0.000108     -0.005949
      4.92505      1.88124      6.47509        -0.009279      0.003096      0.006779
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51529550 eV

  ML energy  without entropy=     -320.51529550  ML energy(sigma->0) =     -320.51529550

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.00406238 E(eV): -.32051530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      619  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45454   -12.51729   -14.42504     1.52743    -1.37992    -0.40265
  in kB     -26.79242   -24.92604   -28.72500     3.04162    -2.74788    -0.80180
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.792     -24.926     -28.725       3.042      -2.748      -0.802
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12389      0.25407      6.50941        -0.007924      0.007036      0.011570
      0.31097     -4.03978      4.78263         0.020132     -0.016552     -0.007908
      1.09726     -2.87767      4.75512         0.048429     -0.037244     -0.017120
      0.42842     -2.02697      4.99127         0.017203     -0.002078     -0.014987
     -2.43624      4.15031      8.64963         0.019123     -0.018365     -0.002643
      1.86186     -2.91528      5.55045         0.006213     -0.007701      0.001442
     -5.03411     -1.72649      9.72993        -0.006714      0.025177      0.003669
     -4.21093     -3.36364      7.81021        -0.004956      0.007581      0.018956
     -3.34585     -0.85134      7.87824        -0.003307      0.005370     -0.001141
     -1.75631      0.12924      9.79251        -0.006049      0.000349      0.001023
     -1.73582      1.35964      2.42297        -0.001188      0.008755      0.001331
     -1.73212      1.13711      7.35737        -0.005029      0.005983      0.004252
     -0.99690      1.86088      4.89740         0.026975     -0.026028      0.002249
     -0.80969      3.52080      6.95382        -0.000978     -0.000268     -0.015217
     -0.74667     -1.34040      7.77943        -0.002075      0.003826      0.001150
     -0.52482     -1.04431     11.89688        -0.001432      0.000373     -0.003683
     -4.37223      1.95313      9.66993        -0.003773      0.002050     -0.001230
      0.73706     -3.48965      7.67355        -0.006986     -0.002137      0.002706
      0.84027      5.57655      6.66828        -0.004849      0.006005      0.007348
      0.78368      1.12270      2.99823         0.004167      0.008036     -0.028759
      0.88345     -1.86038      9.82229         0.004745      0.006603     -0.004416
      0.88012      1.44949      6.78046         0.000915      0.002819      0.038407
      1.44291     -4.93713      9.79978        -0.015725     -0.011457      0.000548
      1.92069     -1.16224      7.49577        -0.000970     -0.009009     -0.011435
      1.94515     -0.37712      4.87044        -0.025974      0.015783      0.002797
     -2.07237      1.07072     12.21314         0.004642      0.004540     -0.000840
     -5.85289     -1.31563      7.24087        -0.001671      0.006789     -0.000806
     -1.76605      5.91427      7.22530        -0.008563     -0.014790      0.014270
     -0.58910     -5.66649      8.17460         0.000069     -0.012735     -0.015278
      3.69740      0.91211      6.68320        -0.005859      0.004797      0.018006
      4.55500      3.40309      6.98588         0.001542      0.005615     -0.004793
     -4.61116     -1.82651      8.16118        -0.009071      0.017610      0.008919
     -1.87436     -0.24710      8.20080        -0.004956      0.004007      0.000611
     -1.86737     -0.30582     11.36529        -0.003291      0.002987      0.002669
     -0.67529      5.04148      6.40089        -0.006595      0.009419      0.002449
     -0.59765      1.95787      6.48491         0.008839     -0.008711      0.010249
     -0.54882      1.96820      3.33501         0.009352      0.000778     -0.003571
      0.73140     -1.93008      8.21166        -0.003673     -0.000390     -0.007485
      0.76230     -1.93411     11.43086         0.002593      0.008743     -0.008543
      0.87561     -4.99847      8.28730        -0.009373     -0.006508     -0.005605
      2.08439      0.25181      3.40583        -0.014684     -0.000131     -0.005898
      4.92501      1.88125      6.47512        -0.009275      0.003072      0.006738
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51547602 eV

  ML energy  without entropy=     -320.51547602  ML energy(sigma->0) =     -320.51547602

      MLFF:  cpu time      0.0101: real time      0.0164
     LOOP+:  cpu time      0.0101: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.00588325 E(eV): -.32051548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      620  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45293   -12.51836   -14.42538     1.52538    -1.37968    -0.40395
  in kB     -26.78921   -24.92816   -28.72567     3.03754    -2.74740    -0.80440
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.789     -24.928     -28.726       3.037      -2.747      -0.804
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12386      0.25411      6.50946        -0.007924      0.006901      0.011475
      0.31117     -4.03996      4.78255         0.020186     -0.016362     -0.007858
      1.09775     -2.87805      4.75494         0.048506     -0.037091     -0.017012
      0.42912     -2.02706      4.99065         0.017245     -0.002037     -0.014928
     -2.43546      4.14955      8.64952         0.019118     -0.018325     -0.002621
      1.86211     -2.91560      5.55050         0.006252     -0.007689      0.001445
     -5.03417     -1.72630      9.72996        -0.006684      0.025117      0.003629
     -4.21097     -3.36358      7.81035        -0.004963      0.007529      0.018903
     -3.34587     -0.85130      7.87823        -0.003285      0.005328     -0.001181
     -1.75635      0.12924      9.79252        -0.006072      0.000382      0.001020
     -1.73583      1.35971      2.42298        -0.001246      0.008707      0.001380
     -1.73216      1.13715      7.35740        -0.005015      0.005991      0.004253
     -0.99669      1.86068      4.89742         0.026853     -0.025973      0.002245
     -0.80970      3.52079      6.95370        -0.000921     -0.000265     -0.015219
     -0.74668     -1.34037      7.77944        -0.002054      0.003856      0.001168
     -0.52484     -1.04430     11.89685        -0.001443      0.000392     -0.003682
     -4.37226      1.95314      9.66992        -0.003699      0.002316     -0.001302
      0.73700     -3.48967      7.67357        -0.007070     -0.002156      0.002734
      0.84024      5.57660      6.66834        -0.004836      0.005992      0.007310
      0.78372      1.12276      2.99800         0.004138      0.008012     -0.028657
      0.88349     -1.86033      9.82225         0.004734      0.006583     -0.004393
      0.88012      1.44951      6.78076         0.000896      0.002739      0.038247
      1.44279     -4.93722      9.79978        -0.015573     -0.011370      0.000571
      1.92068     -1.16231      7.49569        -0.000957     -0.009054     -0.011422
      1.94496     -0.37700      4.87046        -0.026008      0.015682      0.002775
     -2.07233      1.07075     12.21313         0.004585      0.004530     -0.000821
     -5.85290     -1.31558      7.24086        -0.001684      0.006731     -0.000808
     -1.76611      5.91415      7.22541        -0.008520     -0.014702      0.014183
     -0.58910     -5.66659      8.17448         0.000083     -0.012753     -0.015023
      3.69735      0.91215      6.68335        -0.005847      0.004734      0.017804
      4.55501      3.40313      6.98585         0.001461      0.005578     -0.004786
     -4.61120     -1.82643      8.16122        -0.009036      0.017529      0.008845
     -1.87438     -0.24708      8.20080        -0.004962      0.004028      0.000609
     -1.86738     -0.30581     11.36530        -0.003316      0.003015      0.002655
     -0.67532      5.04152      6.40090        -0.006568      0.009416      0.002382
     -0.59762      1.95783      6.48496         0.008817     -0.008714      0.010186
     -0.54878      1.96820      3.33499         0.009268      0.000738     -0.003537
      0.73138     -1.93008      8.21163        -0.003683     -0.000418     -0.007437
      0.76231     -1.93407     11.43082         0.002528      0.008690     -0.008504
      0.87556     -4.99849      8.28727        -0.009350     -0.006499     -0.005477
      2.08433      0.25181      3.40581        -0.014683     -0.000154     -0.005847
      4.92497      1.88126      6.47515        -0.009270      0.003048      0.006696
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51565592 eV

  ML energy  without entropy=     -320.51565592  ML energy(sigma->0) =     -320.51565592

      MLFF:  cpu time      0.0103: real time      0.0143
     LOOP+:  cpu time      0.0103: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.00770366 E(eV): -.32051566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      621  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45133   -12.51942   -14.42570     1.52335    -1.37945    -0.40526
  in kB     -26.78602   -24.93027   -28.72630     3.03349    -2.74693    -0.80700
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.786     -24.930     -28.726       3.033      -2.747      -0.807
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12382      0.25414      6.50951        -0.007924      0.006768      0.011381
      0.31138     -4.04013      4.78247         0.020238     -0.016174     -0.007807
      1.09825     -2.87844      4.75476         0.048582     -0.036941     -0.016904
      0.42982     -2.02715      4.99003         0.017288     -0.001998     -0.014869
     -2.43468      4.14880      8.64941         0.019112     -0.018286     -0.002599
      1.86236     -2.91591      5.55056         0.006290     -0.007677      0.001448
     -5.03422     -1.72610      9.72999        -0.006655      0.025057      0.003590
     -4.21101     -3.36353      7.81050        -0.004970      0.007478      0.018851
     -3.34590     -0.85125      7.87822        -0.003263      0.005286     -0.001221
     -1.75640      0.12924      9.79252        -0.006095      0.000414      0.001016
     -1.73584      1.35977      2.42299        -0.001303      0.008659      0.001428
     -1.73220      1.13720      7.35744        -0.005001      0.005999      0.004254
     -0.99649      1.86048      4.89743         0.026732     -0.025919      0.002241
     -0.80971      3.52079      6.95358        -0.000865     -0.000261     -0.015220
     -0.74670     -1.34034      7.77945        -0.002034      0.003885      0.001186
     -0.52485     -1.04430     11.89682        -0.001454      0.000410     -0.003681
     -4.37229      1.95316      9.66991        -0.003627      0.002580     -0.001373
      0.73695     -3.48968      7.67359        -0.007153     -0.002174      0.002762
      0.84020      5.57665      6.66839        -0.004822      0.005978      0.007271
      0.78375      1.12282      2.99778         0.004110      0.007988     -0.028555
      0.88352     -1.86027      9.82222         0.004724      0.006563     -0.004370
      0.88013      1.44953      6.78106         0.000876      0.002661      0.038089
      1.44267     -4.93731      9.79979        -0.015421     -0.011284      0.000593
      1.92068     -1.16238      7.49560        -0.000944     -0.009098     -0.011409
      1.94476     -0.37687      4.87048        -0.026042      0.015581      0.002753
     -2.07230      1.07079     12.21312         0.004528      0.004521     -0.000802
     -5.85291     -1.31552      7.24085        -0.001696      0.006674     -0.000810
     -1.76618      5.91404      7.22552        -0.008477     -0.014615      0.014097
     -0.58910     -5.66669      8.17436         0.000097     -0.012770     -0.014769
      3.69731      0.91218      6.68349        -0.005835      0.004670      0.017603
      4.55503      3.40317      6.98581         0.001380      0.005540     -0.004778
     -4.61124     -1.82635      8.16125        -0.009002      0.017450      0.008771
     -1.87440     -0.24707      8.20080        -0.004968      0.004048      0.000608
     -1.86740     -0.30580     11.36532        -0.003341      0.003043      0.002641
     -0.67535      5.04156      6.40091        -0.006542      0.009412      0.002315
     -0.59758      1.95779      6.48500         0.008795     -0.008717      0.010123
     -0.54874      1.96821      3.33498         0.009184      0.000698     -0.003504
      0.73136     -1.93008      8.21159        -0.003693     -0.000445     -0.007390
      0.76232     -1.93403     11.43079         0.002464      0.008637     -0.008466
      0.87552     -4.99852      8.28725        -0.009327     -0.006490     -0.005350
      2.08427      0.25180      3.40578        -0.014681     -0.000176     -0.005797
      4.92493      1.88128      6.47518        -0.009265      0.003024      0.006655
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51583523 eV

  ML energy  without entropy=     -320.51583523  ML energy(sigma->0) =     -320.51583523

      MLFF:  cpu time      0.0117: real time      0.0125
     LOOP+:  cpu time      0.0117: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.00952365 E(eV): -.32051584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      622  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44974   -12.52047   -14.42601     1.52133    -1.37921    -0.40656
  in kB     -26.78286   -24.93238   -28.72692     3.02947    -2.74646    -0.80959
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.783     -24.932     -28.727       3.029      -2.746      -0.810
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12378      0.25417      6.50957        -0.007925      0.006637      0.011287
      0.31159     -4.04030      4.78238         0.020290     -0.015988     -0.007757
      1.09874     -2.87882      4.75459         0.048659     -0.036793     -0.016796
      0.43053     -2.02723      4.98941         0.017330     -0.001958     -0.014810
     -2.43389      4.14804      8.64930         0.019108     -0.018248     -0.002577
      1.86261     -2.91623      5.55062         0.006329     -0.007666      0.001451
     -5.03427     -1.72591      9.73002        -0.006625      0.024998      0.003551
     -4.21104     -3.36347      7.81065        -0.004977      0.007427      0.018798
     -3.34592     -0.85121      7.87821        -0.003241      0.005244     -0.001260
     -1.75645      0.12925      9.79253        -0.006117      0.000446      0.001012
     -1.73585      1.35984      2.42300        -0.001360      0.008612      0.001476
     -1.73224      1.13725      7.35747        -0.004987      0.006007      0.004255
     -0.99628      1.86028      4.89745         0.026612     -0.025864      0.002237
     -0.80972      3.52079      6.95346        -0.000809     -0.000258     -0.015221
     -0.74672     -1.34031      7.77946        -0.002014      0.003915      0.001203
     -0.52486     -1.04430     11.89679        -0.001465      0.000429     -0.003680
     -4.37232      1.95317      9.66990        -0.003558      0.002842     -0.001443
      0.73690     -3.48970      7.67361        -0.007235     -0.002192      0.002789
      0.84016      5.57669      6.66845        -0.004809      0.005965      0.007233
      0.78378      1.12289      2.99756         0.004083      0.007964     -0.028455
      0.88356     -1.86022      9.82218         0.004713      0.006543     -0.004347
      0.88014      1.44956      6.78136         0.000857      0.002583      0.037932
      1.44255     -4.93740      9.79979        -0.015271     -0.011199      0.000614
      1.92067     -1.16245      7.49551        -0.000931     -0.009141     -0.011396
      1.94456     -0.37675      4.87050        -0.026076      0.015481      0.002731
     -2.07226      1.07082     12.21312         0.004472      0.004511     -0.000784
     -5.85292     -1.31547      7.24085        -0.001709      0.006616     -0.000812
     -1.76625      5.91393      7.22563        -0.008434     -0.014528      0.014012
     -0.58910     -5.66678      8.17424         0.000111     -0.012786     -0.014517
      3.69726      0.91222      6.68363        -0.005824      0.004608      0.017403
      4.55504      3.40322      6.98577         0.001300      0.005503     -0.004771
     -4.61128     -1.82627      8.16129        -0.008968      0.017370      0.008698
     -1.87442     -0.24705      8.20081        -0.004974      0.004068      0.000606
     -1.86741     -0.30578     11.36533        -0.003365      0.003070      0.002627
     -0.67538      5.04160      6.40092        -0.006516      0.009408      0.002249
     -0.59754      1.95775      6.48505         0.008774     -0.008719      0.010062
     -0.54870      1.96821      3.33496         0.009102      0.000658     -0.003471
      0.73135     -1.93008      8.21156        -0.003704     -0.000471     -0.007343
      0.76233     -1.93400     11.43075         0.002400      0.008584     -0.008429
      0.87548     -4.99855      8.28722        -0.009304     -0.006480     -0.005224
      2.08420      0.25180      3.40576        -0.014680     -0.000197     -0.005747
      4.92488      1.88129      6.47521        -0.009261      0.003001      0.006614
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51601395 eV

  ML energy  without entropy=     -320.51601395  ML energy(sigma->0) =     -320.51601395

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.01134321 E(eV): -.32051601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      623  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44817   -12.52152   -14.42631     1.51933    -1.37897    -0.40785
  in kB     -26.77972   -24.93446   -28.72752     3.02549    -2.74599    -0.81217
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.780     -24.934     -28.727       3.025      -2.746      -0.812
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12375      0.25420      6.50962        -0.007925      0.006507      0.011194
      0.31179     -4.04047      4.78230         0.020341     -0.015804     -0.007706
      1.09924     -2.87920      4.75441         0.048735     -0.036647     -0.016688
      0.43124     -2.02732      4.98880         0.017373     -0.001919     -0.014752
     -2.43310      4.14729      8.64919         0.019103     -0.018210     -0.002555
      1.86287     -2.91655      5.55068         0.006367     -0.007656      0.001455
     -5.03432     -1.72572      9.73005        -0.006596      0.024938      0.003513
     -4.21108     -3.36341      7.81079        -0.004983      0.007377      0.018746
     -3.34595     -0.85117      7.87820        -0.003219      0.005203     -0.001300
     -1.75649      0.12925      9.79254        -0.006139      0.000478      0.001009
     -1.73586      1.35991      2.42301        -0.001417      0.008565      0.001524
     -1.73228      1.13729      7.35750        -0.004974      0.006015      0.004255
     -0.99607      1.86008      4.89747         0.026494     -0.025810      0.002233
     -0.80972      3.52079      6.95335        -0.000755     -0.000255     -0.015221
     -0.74673     -1.34028      7.77947        -0.001994      0.003944      0.001220
     -0.52487     -1.04429     11.89677        -0.001476      0.000447     -0.003679
     -4.37235      1.95319      9.66989        -0.003490      0.003102     -0.001511
      0.73684     -3.48972      7.67363        -0.007316     -0.002210      0.002816
      0.84012      5.57674      6.66851        -0.004795      0.005952      0.007196
      0.78381      1.12295      2.99734         0.004055      0.007940     -0.028356
      0.88360     -1.86017      9.82215         0.004703      0.006523     -0.004325
      0.88015      1.44958      6.78165         0.000838      0.002507      0.037776
      1.44243     -4.93749      9.79979        -0.015122     -0.011114      0.000636
      1.92066     -1.16252      7.49542        -0.000919     -0.009183     -0.011383
      1.94436     -0.37663      4.87052        -0.026111      0.015381      0.002710
     -2.07223      1.07086     12.21311         0.004416      0.004501     -0.000766
     -5.85294     -1.31542      7.24084        -0.001721      0.006559     -0.000814
     -1.76631      5.91381      7.22574        -0.008390     -0.014442      0.013928
     -0.58910     -5.66688      8.17412         0.000124     -0.012801     -0.014268
      3.69722      0.91226      6.68376        -0.005812      0.004545      0.017204
      4.55505      3.40326      6.98574         0.001220      0.005467     -0.004764
     -4.61132     -1.82620      8.16133        -0.008934      0.017290      0.008626
     -1.87445     -0.24703      8.20081        -0.004980      0.004088      0.000604
     -1.86743     -0.30577     11.36534        -0.003389      0.003098      0.002612
     -0.67540      5.04164      6.40093        -0.006489      0.009405      0.002184
     -0.59750      1.95771      6.48509         0.008752     -0.008721      0.010001
     -0.54866      1.96821      3.33495         0.009020      0.000618     -0.003438
      0.73133     -1.93008      8.21153        -0.003714     -0.000497     -0.007297
      0.76234     -1.93396     11.43071         0.002336      0.008531     -0.008392
      0.87544     -4.99858      8.28720        -0.009281     -0.006470     -0.005100
      2.08414      0.25180      3.40573        -0.014679     -0.000217     -0.005697
      4.92484      1.88130      6.47524        -0.009256      0.002977      0.006573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51619209 eV

  ML energy  without entropy=     -320.51619209  ML energy(sigma->0) =     -320.51619209

      MLFF:  cpu time      0.0103: real time      0.0156
     LOOP+:  cpu time      0.0103: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.01316237 E(eV): -.32051619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      624  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44658   -12.52256   -14.42657     1.51734    -1.37874    -0.40915
  in kB     -26.77656   -24.93654   -28.72804     3.02152    -2.74553    -0.81475
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.776     -24.936     -28.728       3.021      -2.746      -0.815
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12371      0.25423      6.50967        -0.007926      0.006379      0.011101
      0.31200     -4.04063      4.78222         0.020391     -0.015622     -0.007656
      1.09974     -2.87958      4.75424         0.048812     -0.036505     -0.016581
      0.43195     -2.02740      4.98819         0.017416     -0.001880     -0.014694
     -2.43232      4.14653      8.64909         0.019096     -0.018173     -0.002531
      1.86313     -2.91686      5.55074         0.006404     -0.007645      0.001456
     -5.03437     -1.72552      9.73007        -0.006567      0.024879      0.003475
     -4.21112     -3.36335      7.81094        -0.004990      0.007327      0.018694
     -3.34597     -0.85113      7.87819        -0.003198      0.005161     -0.001338
     -1.75654      0.12925      9.79255        -0.006161      0.000509      0.001005
     -1.73587      1.35997      2.42302        -0.001473      0.008518      0.001571
     -1.73232      1.13734      7.35753        -0.004961      0.006023      0.004256
     -0.99586      1.85988      4.89749         0.026376     -0.025756      0.002229
     -0.80973      3.52079      6.95323        -0.000701     -0.000251     -0.015221
     -0.74675     -1.34025      7.77948        -0.001974      0.003974      0.001237
     -0.52488     -1.04429     11.89674        -0.001486      0.000465     -0.003679
     -4.37238      1.95321      9.66988        -0.003424      0.003359     -0.001579
      0.73679     -3.48973      7.67365        -0.007395     -0.002227      0.002842
      0.84009      5.57679      6.66856        -0.004781      0.005938      0.007158
      0.78384      1.12301      2.99712         0.004028      0.007916     -0.028258
      0.88363     -1.86012      9.82212         0.004692      0.006503     -0.004303
      0.88015      1.44960      6.78194         0.000819      0.002431      0.037622
      1.44231     -4.93757      9.79980        -0.014974     -0.011029      0.000657
      1.92065     -1.16259      7.49533        -0.000907     -0.009225     -0.011371
      1.94415     -0.37651      4.87055        -0.026146      0.015283      0.002688
     -2.07219      1.07089     12.21310         0.004361      0.004492     -0.000748
     -5.85295     -1.31537      7.24083        -0.001734      0.006502     -0.000816
     -1.76638      5.91370      7.22585        -0.008347     -0.014356      0.013845
     -0.58910     -5.66698      8.17401         0.000137     -0.012815     -0.014021
      3.69717      0.91229      6.68390        -0.005801      0.004483      0.017007
      4.55506      3.40330      6.98570         0.001141      0.005430     -0.004757
     -4.61136     -1.82612      8.16137        -0.008901      0.017211      0.008554
     -1.87447     -0.24701      8.20081        -0.004986      0.004108      0.000602
     -1.86744     -0.30576     11.36535        -0.003413      0.003125      0.002598
     -0.67543      5.04169      6.40094        -0.006463      0.009401      0.002120
     -0.59746      1.95768      6.48514         0.008730     -0.008723      0.009941
     -0.54862      1.96822      3.33493         0.008940      0.000577     -0.003403
      0.73131     -1.93009      8.21150        -0.003723     -0.000523     -0.007251
      0.76235     -1.93392     11.43067         0.002273      0.008478     -0.008355
      0.87540     -4.99861      8.28718        -0.009258     -0.006459     -0.004977
      2.08407      0.25180      3.40570        -0.014677     -0.000237     -0.005648
      4.92480      1.88132      6.47527        -0.009248      0.002953      0.006531
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51636967 eV

  ML energy  without entropy=     -320.51636967  ML energy(sigma->0) =     -320.51636967

      MLFF:  cpu time      0.0102: real time      0.0152
     LOOP+:  cpu time      0.0102: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.01498113 E(eV): -.32051637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      625  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44503   -12.52360   -14.42685     1.51537    -1.37851    -0.41043
  in kB     -26.77347   -24.93860   -28.72859     3.01759    -2.74506    -0.81731
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.773     -24.938     -28.729       3.017      -2.745      -0.817
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12367      0.25427      6.50972        -0.007927      0.006253      0.011009
      0.31221     -4.04080      4.78214         0.020440     -0.015442     -0.007605
      1.10024     -2.87996      4.75407         0.048888     -0.036364     -0.016474
      0.43266     -2.02748      4.98758         0.017460     -0.001842     -0.014636
     -2.43153      4.14578      8.64898         0.019092     -0.018136     -0.002510
      1.86339     -2.91718      5.55080         0.006442     -0.007636      0.001461
     -5.03442     -1.72533      9.73010        -0.006537      0.024819      0.003437
     -4.21116     -3.36329      7.81108        -0.004997      0.007277      0.018642
     -3.34600     -0.85109      7.87818        -0.003177      0.005120     -0.001376
     -1.75659      0.12926      9.79256        -0.006183      0.000541      0.001001
     -1.73588      1.36004      2.42303        -0.001529      0.008471      0.001619
     -1.73236      1.13738      7.35757        -0.004949      0.006031      0.004256
     -0.99566      1.85968      4.89750         0.026260     -0.025702      0.002225
     -0.80974      3.52078      6.95311        -0.000648     -0.000248     -0.015220
     -0.74676     -1.34022      7.77949        -0.001954      0.004003      0.001253
     -0.52489     -1.04429     11.89671        -0.001496      0.000483     -0.003678
     -4.37240      1.95323      9.66987        -0.003360      0.003615     -0.001645
      0.73673     -3.48975      7.67368        -0.007473     -0.002244      0.002867
      0.84005      5.57683      6.66862        -0.004767      0.005925      0.007121
      0.78388      1.12307      2.99690         0.004001      0.007893     -0.028161
      0.88367     -1.86007      9.82208         0.004682      0.006483     -0.004281
      0.88016      1.44962      6.78224         0.000800      0.002357      0.037470
      1.44219     -4.93766      9.79980        -0.014828     -0.010945      0.000677
      1.92065     -1.16266      7.49525        -0.000895     -0.009266     -0.011359
      1.94395     -0.37639      4.87057        -0.026182      0.015185      0.002667
     -2.07216      1.07093     12.21310         0.004306      0.004483     -0.000730
     -5.85296     -1.31532      7.24083        -0.001746      0.006445     -0.000818
     -1.76644      5.91359      7.22596        -0.008303     -0.014271      0.013762
     -0.58910     -5.66708      8.17389         0.000150     -0.012828     -0.013776
      3.69713      0.91233      6.68403        -0.005789      0.004421      0.016810
      4.55507      3.40335      6.98566         0.001063      0.005394     -0.004750
     -4.61140     -1.82604      8.16141        -0.008868      0.017132      0.008483
     -1.87449     -0.24700      8.20081        -0.004993      0.004127      0.000600
     -1.86745     -0.30574     11.36536        -0.003436      0.003152      0.002584
     -0.67546      5.04173      6.40095        -0.006437      0.009397      0.002057
     -0.59742      1.95764      6.48518         0.008708     -0.008725      0.009881
     -0.54858      1.96822      3.33492         0.008859      0.000538     -0.003372
      0.73130     -1.93009      8.21146        -0.003733     -0.000548     -0.007207
      0.76237     -1.93388     11.43064         0.002211      0.008426     -0.008319
      0.87536     -4.99864      8.28715        -0.009236     -0.006448     -0.004855
      2.08401      0.25180      3.40568        -0.014675     -0.000257     -0.005599
      4.92476      1.88133      6.47530        -0.009243      0.002930      0.006490
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51654669 eV

  ML energy  without entropy=     -320.51654669  ML energy(sigma->0) =     -320.51654669

      MLFF:  cpu time      0.0101: real time      0.0181
     LOOP+:  cpu time      0.0101: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.01679950 E(eV): -.32051655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      626  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44349   -12.52463   -14.42711     1.51341    -1.37828    -0.41172
  in kB     -26.77040   -24.94066   -28.72912     3.01370    -2.74460    -0.81987
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.770     -24.941     -28.729       3.014      -2.745      -0.820
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12364      0.25430      6.50978        -0.007929      0.006128      0.010918
      0.31242     -4.04096      4.78206         0.020488     -0.015264     -0.007555
      1.10074     -2.88034      4.75389         0.048964     -0.036226     -0.016367
      0.43338     -2.02756      4.98697         0.017503     -0.001803     -0.014579
     -2.43074      4.14503      8.64887         0.019089     -0.018101     -0.002488
      1.86365     -2.91749      5.55086         0.006481     -0.007628      0.001465
     -5.03448     -1.72514      9.73013        -0.006508      0.024760      0.003400
     -4.21120     -3.36324      7.81123        -0.005004      0.007227      0.018590
     -3.34602     -0.85105      7.87817        -0.003156      0.005078     -0.001414
     -1.75664      0.12926      9.79256        -0.006204      0.000572      0.000997
     -1.73589      1.36011      2.42304        -0.001584      0.008425      0.001665
     -1.73240      1.13743      7.35760        -0.004936      0.006038      0.004257
     -0.99545      1.85948      4.89752         0.026145     -0.025649      0.002221
     -0.80974      3.52078      6.95299        -0.000596     -0.000244     -0.015219
     -0.74678     -1.34019      7.77950        -0.001934      0.004032      0.001269
     -0.52490     -1.04428     11.89668        -0.001506      0.000501     -0.003678
     -4.37243      1.95325      9.66986        -0.003298      0.003869     -0.001711
      0.73668     -3.48977      7.67370        -0.007551     -0.002260      0.002892
      0.84001      5.57688      6.66868        -0.004753      0.005912      0.007084
      0.78391      1.12313      2.99668         0.003974      0.007870     -0.028064
      0.88371     -1.86002      9.82205         0.004671      0.006464     -0.004259
      0.88017      1.44964      6.78253         0.000782      0.002284      0.037319
      1.44207     -4.93775      9.79981        -0.014682     -0.010861      0.000698
      1.92064     -1.16273      7.49516        -0.000883     -0.009306     -0.011346
      1.94375     -0.37627      4.87059        -0.026218      0.015088      0.002645
     -2.07212      1.07096     12.21309         0.004251      0.004474     -0.000713
     -5.85298     -1.31526      7.24082        -0.001758      0.006389     -0.000820
     -1.76651      5.91347      7.22606        -0.008259     -0.014185      0.013681
     -0.58910     -5.66718      8.17378         0.000162     -0.012841     -0.013534
      3.69708      0.91236      6.68417        -0.005778      0.004359      0.016616
      4.55508      3.40339      6.98563         0.000985      0.005357     -0.004743
     -4.61144     -1.82597      8.16145        -0.008835      0.017053      0.008413
     -1.87451     -0.24698      8.20082        -0.004999      0.004147      0.000598
     -1.86747     -0.30573     11.36537        -0.003459      0.003178      0.002570
     -0.67549      5.04177      6.40096        -0.006410      0.009393      0.001994
     -0.59738      1.95760      6.48523         0.008686     -0.008726      0.009822
     -0.54854      1.96822      3.33490         0.008780      0.000499     -0.003340
      0.73128     -1.93009      8.21143        -0.003743     -0.000572     -0.007163
      0.76238     -1.93384     11.43060         0.002149      0.008374     -0.008283
      0.87532     -4.99867      8.28713        -0.009213     -0.006436     -0.004735
      2.08394      0.25180      3.40565        -0.014673     -0.000275     -0.005551
      4.92472      1.88134      6.47533        -0.009238      0.002907      0.006449
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51672317 eV

  ML energy  without entropy=     -320.51672317  ML energy(sigma->0) =     -320.51672317

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.01861749 E(eV): -.32051672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      627  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44195   -12.52566   -14.42737     1.51147    -1.37805    -0.41300
  in kB     -26.76735   -24.94271   -28.72963     3.00983    -2.74414    -0.82241
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.767     -24.943     -28.730       3.010      -2.744      -0.822
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12360      0.25433      6.50983        -0.007930      0.006005      0.010827
      0.31263     -4.04113      4.78198         0.020535     -0.015087     -0.007504
      1.10125     -2.88072      4.75372         0.049040     -0.036091     -0.016261
      0.43410     -2.02764      4.98636         0.017547     -0.001766     -0.014522
     -2.42995      4.14428      8.64877         0.019085     -0.018066     -0.002466
      1.86392     -2.91781      5.55092         0.006518     -0.007620      0.001470
     -5.03453     -1.72494      9.73016        -0.006479      0.024701      0.003364
     -4.21124     -3.36318      7.81137        -0.005011      0.007177      0.018538
     -3.34605     -0.85101      7.87816        -0.003135      0.005037     -0.001452
     -1.75668      0.12926      9.79257        -0.006226      0.000603      0.000993
     -1.73590      1.36017      2.42305        -0.001638      0.008379      0.001711
     -1.73243      1.13748      7.35763        -0.004924      0.006046      0.004257
     -0.99525      1.85928      4.89754         0.026032     -0.025595      0.002217
     -0.80975      3.52078      6.95288        -0.000545     -0.000241     -0.015218
     -0.74679     -1.34016      7.77951        -0.001915      0.004061      0.001284
     -0.52491     -1.04428     11.89665        -0.001516      0.000519     -0.003677
     -4.37246      1.95328      9.66985        -0.003238      0.004120     -0.001775
      0.73662     -3.48978      7.67372        -0.007626     -0.002276      0.002917
      0.83997      5.57692      6.66873        -0.004739      0.005898      0.007047
      0.78394      1.12319      2.99646         0.003947      0.007847     -0.027969
      0.88374     -1.85997      9.82202         0.004660      0.006444     -0.004238
      0.88017      1.44966      6.78282         0.000763      0.002212      0.037169
      1.44195     -4.93783      9.79981        -0.014538     -0.010777      0.000718
      1.92063     -1.16280      7.49507        -0.000871     -0.009345     -0.011334
      1.94355     -0.37615      4.87061        -0.026255      0.014991      0.002624
     -2.07209      1.07100     12.21309         0.004197      0.004464     -0.000696
     -5.85299     -1.31521      7.24082        -0.001770      0.006333     -0.000821
     -1.76657      5.91336      7.22617        -0.008216     -0.014101      0.013600
     -0.58910     -5.66728      8.17367         0.000174     -0.012852     -0.013293
      3.69704      0.91240      6.68430        -0.005766      0.004298      0.016422
      4.55509      3.40343      6.98559         0.000907      0.005321     -0.004737
     -4.61148     -1.82589      8.16149        -0.008803      0.016975      0.008343
     -1.87453     -0.24696      8.20082        -0.005006      0.004166      0.000595
     -1.86748     -0.30572     11.36538        -0.003482      0.003205      0.002556
     -0.67552      5.04181      6.40097        -0.006384      0.009389      0.001932
     -0.59734      1.95756      6.48527         0.008663     -0.008727      0.009764
     -0.54850      1.96822      3.33489         0.008701      0.000460     -0.003309
      0.73127     -1.93009      8.21140        -0.003752     -0.000595     -0.007119
      0.76239     -1.93381     11.43056         0.002088      0.008322     -0.008248
      0.87528     -4.99869      8.28711        -0.009190     -0.006424     -0.004616
      2.08388      0.25180      3.40563        -0.014671     -0.000293     -0.005502
      4.92468      1.88136      6.47536        -0.009232      0.002883      0.006409
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51689911 eV

  ML energy  without entropy=     -320.51689911  ML energy(sigma->0) =     -320.51689911

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.02043513 E(eV): -.32051690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      628  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44044   -12.52668   -14.42761     1.50954    -1.37782    -0.41427
  in kB     -26.76433   -24.94475   -28.73012     3.00600    -2.74369    -0.82495
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.764     -24.945     -28.730       3.006      -2.744      -0.825
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12357      0.25435      6.50988        -0.007932      0.005883      0.010737
      0.31284     -4.04129      4.78191         0.020581     -0.014913     -0.007453
      1.10175     -2.88109      4.75355         0.049117     -0.035958     -0.016155
      0.43482     -2.02772      4.98575         0.017591     -0.001728     -0.014465
     -2.42916      4.14353      8.64866         0.019082     -0.018032     -0.002444
      1.86418     -2.91813      5.55098         0.006556     -0.007613      0.001475
     -5.03458     -1.72475      9.73018        -0.006450      0.024641      0.003327
     -4.21128     -3.36312      7.81152        -0.005018      0.007128      0.018487
     -3.34607     -0.85097      7.87815        -0.003115      0.004996     -0.001489
     -1.75673      0.12927      9.79258        -0.006247      0.000633      0.000989
     -1.73591      1.36024      2.42306        -0.001692      0.008333      0.001757
     -1.73247      1.13752      7.35767        -0.004913      0.006053      0.004257
     -0.99504      1.85908      4.89755         0.025919     -0.025542      0.002213
     -0.80975      3.52078      6.95276        -0.000494     -0.000237     -0.015216
     -0.74681     -1.34013      7.77952        -0.001895      0.004090      0.001299
     -0.52493     -1.04428     11.89662        -0.001526      0.000537     -0.003677
     -4.37249      1.95331      9.66984        -0.003179      0.004370     -0.001838
      0.73656     -3.48980      7.67374        -0.007701     -0.002292      0.002941
      0.83994      5.57697      6.66879        -0.004725      0.005885      0.007011
      0.78397      1.12326      2.99624         0.003921      0.007825     -0.027875
      0.88378     -1.85992      9.82198         0.004649      0.006424     -0.004217
      0.88018      1.44968      6.78311         0.000745      0.002140      0.037021
      1.44184     -4.93792      9.79982        -0.014394     -0.010694      0.000737
      1.92063     -1.16287      7.49498        -0.000859     -0.009383     -0.011322
      1.94335     -0.37603      4.87063        -0.026292      0.014895      0.002603
     -2.07205      1.07103     12.21308         0.004144      0.004455     -0.000679
     -5.85300     -1.31516      7.24081        -0.001782      0.006277     -0.000823
     -1.76664      5.91325      7.22628        -0.008172     -0.014017      0.013521
     -0.58910     -5.66738      8.17357         0.000186     -0.012863     -0.013055
      3.69699      0.91243      6.68443        -0.005755      0.004238      0.016230
      4.55510      3.40347      6.98555         0.000830      0.005285     -0.004730
     -4.61152     -1.82581      8.16152        -0.008771      0.016897      0.008274
     -1.87456     -0.24694      8.20082        -0.005013      0.004185      0.000593
     -1.86750     -0.30570     11.36540        -0.003504      0.003231      0.002541
     -0.67555      5.04185      6.40098        -0.006358      0.009385      0.001872
     -0.59731      1.95752      6.48532         0.008641     -0.008728      0.009707
     -0.54846      1.96823      3.33487         0.008623      0.000422     -0.003279
      0.73125     -1.93009      8.21137        -0.003761     -0.000618     -0.007076
      0.76240     -1.93377     11.43053         0.002027      0.008270     -0.008214
      0.87524     -4.99872      8.28709        -0.009167     -0.006411     -0.004498
      2.08381      0.25180      3.40560        -0.014669     -0.000311     -0.005454
      4.92464      1.88137      6.47539        -0.009227      0.002860      0.006368
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51707454 eV

  ML energy  without entropy=     -320.51707454  ML energy(sigma->0) =     -320.51707454

      MLFF:  cpu time      0.0102: real time      0.0169
     LOOP+:  cpu time      0.0102: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.02225242 E(eV): -.32051707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      629  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43893   -12.52770   -14.42785     1.50763    -1.37759    -0.41555
  in kB     -26.76133   -24.94677   -28.73059     3.00219    -2.74324    -0.82749
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.761     -24.947     -28.731       3.002      -2.743      -0.828
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12353      0.25438      6.50993        -0.007934      0.005764      0.010647
      0.31305     -4.04144      4.78183         0.020627     -0.014740     -0.007403
      1.10226     -2.88147      4.75338         0.049195     -0.035827     -0.016049
      0.43554     -2.02779      4.98515         0.017635     -0.001691     -0.014409
     -2.42837      4.14278      8.64856         0.019079     -0.017999     -0.002422
      1.86445     -2.91844      5.55104         0.006592     -0.007607      0.001480
     -5.03463     -1.72456      9.73021        -0.006421      0.024582      0.003292
     -4.21131     -3.36307      7.81166        -0.005025      0.007079      0.018435
     -3.34610     -0.85093      7.87814        -0.003094      0.004955     -0.001525
     -1.75678      0.12927      9.79259        -0.006267      0.000663      0.000985
     -1.73592      1.36031      2.42308        -0.001746      0.008288      0.001803
     -1.73251      1.13757      7.35770        -0.004901      0.006061      0.004257
     -0.99484      1.85888      4.89757         0.025808     -0.025489      0.002209
     -0.80976      3.52078      6.95264        -0.000445     -0.000234     -0.015214
     -0.74682     -1.34010      7.77953        -0.001876      0.004119      0.001314
     -0.52494     -1.04427     11.89660        -0.001535      0.000555     -0.003676
     -4.37251      1.95333      9.66982        -0.003123      0.004618     -0.001900
      0.73650     -3.48982      7.67376        -0.007775     -0.002307      0.002964
      0.83990      5.57702      6.66884        -0.004711      0.005871      0.006975
      0.78400      1.12332      2.99602         0.003895      0.007802     -0.027782
      0.88382     -1.85987      9.82195         0.004638      0.006405     -0.004197
      0.88018      1.44969      6.78340         0.000726      0.002070      0.036874
      1.44172     -4.93800      9.79982        -0.014252     -0.010612      0.000757
      1.92062     -1.16295      7.49489        -0.000848     -0.009421     -0.011310
      1.94314     -0.37592      4.87065        -0.026329      0.014800      0.002583
     -2.07202      1.07107     12.21308         0.004091      0.004447     -0.000662
     -5.85302     -1.31511      7.24080        -0.001794      0.006221     -0.000825
     -1.76670      5.91314      7.22638        -0.008128     -0.013933      0.013442
     -0.58910     -5.66748      8.17346         0.000197     -0.012872     -0.012818
      3.69695      0.91247      6.68456        -0.005743      0.004177      0.016038
      4.55511      3.40351      6.98552         0.000754      0.005250     -0.004724
     -4.61156     -1.82574      8.16156        -0.008739      0.016819      0.008205
     -1.87458     -0.24692      8.20083        -0.005019      0.004204      0.000590
     -1.86751     -0.30569     11.36541        -0.003526      0.003257      0.002527
     -0.67558      5.04189      6.40099        -0.006331      0.009380      0.001811
     -0.59727      1.95748      6.48536         0.008619     -0.008728      0.009650
     -0.54842      1.96823      3.33486         0.008545      0.000383     -0.003249
      0.73123     -1.93010      8.21134        -0.003771     -0.000640     -0.007034
      0.76241     -1.93373     11.43049         0.001966      0.008219     -0.008180
      0.87520     -4.99875      8.28706        -0.009144     -0.006398     -0.004382
      2.08375      0.25180      3.40558        -0.014667     -0.000328     -0.005407
      4.92460      1.88138      6.47542        -0.009221      0.002837      0.006328
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51724945 eV

  ML energy  without entropy=     -320.51724945  ML energy(sigma->0) =     -320.51724945

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.02406937 E(eV): -.32051725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      630  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43744   -12.52872   -14.42807     1.50573    -1.37736    -0.41681
  in kB     -26.75835   -24.94879   -28.73104     2.99841    -2.74278    -0.83001
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.758     -24.949     -28.731       2.998      -2.743      -0.830
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12349      0.25441      6.50998        -0.007937      0.005645      0.010558
      0.31326     -4.04160      4.78175         0.020672     -0.014569     -0.007352
      1.10276     -2.88184      4.75321         0.049272     -0.035699     -0.015943
      0.43627     -2.02786      4.98455         0.017680     -0.001654     -0.014353
     -2.42758      4.14203      8.64846         0.019076     -0.017966     -0.002399
      1.86472     -2.91876      5.55110         0.006629     -0.007601      0.001484
     -5.03468     -1.72437      9.73023        -0.006393      0.024523      0.003256
     -4.21135     -3.36301      7.81181        -0.005032      0.007031      0.018384
     -3.34612     -0.85089      7.87813        -0.003074      0.004915     -0.001562
     -1.75683      0.12928      9.79259        -0.006288      0.000694      0.000981
     -1.73593      1.36037      2.42309        -0.001799      0.008243      0.001848
     -1.73255      1.13762      7.35773        -0.004890      0.006068      0.004257
     -0.99464      1.85868      4.89759         0.025698     -0.025437      0.002205
     -0.80976      3.52077      6.95252        -0.000396     -0.000230     -0.015211
     -0.74684     -1.34007      7.77954        -0.001857      0.004147      0.001328
     -0.52495     -1.04427     11.89657        -0.001545      0.000573     -0.003676
     -4.37254      1.95337      9.66981        -0.003068      0.004863     -0.001960
      0.73644     -3.48984      7.67379        -0.007848     -0.002322      0.002987
      0.83986      5.57706      6.66890        -0.004696      0.005858      0.006939
      0.78403      1.12338      2.99580         0.003869      0.007780     -0.027690
      0.88385     -1.85982      9.82192         0.004627      0.006385     -0.004176
      0.88019      1.44971      6.78369         0.000708      0.002001      0.036729
      1.44161     -4.93809      9.79983        -0.014111     -0.010530      0.000776
      1.92061     -1.16302      7.49480        -0.000836     -0.009458     -0.011298
      1.94294     -0.37580      4.87067        -0.026367      0.014706      0.002562
     -2.07199      1.07110     12.21307         0.004038      0.004438     -0.000645
     -5.85303     -1.31507      7.24080        -0.001806      0.006165     -0.000826
     -1.76676      5.91303      7.22649        -0.008084     -0.013850      0.013364
     -0.58910     -5.66758      8.17336         0.000208     -0.012881     -0.012584
      3.69690      0.91250      6.68469        -0.005732      0.004117      0.015848
      4.55511      3.40356      6.98548         0.000678      0.005214     -0.004718
     -4.61159     -1.82566      8.16160        -0.008708      0.016741      0.008137
     -1.87460     -0.24691      8.20083        -0.005026      0.004223      0.000587
     -1.86753     -0.30567     11.36542        -0.003548      0.003282      0.002513
     -0.67560      5.04194      6.40100        -0.006305      0.009376      0.001752
     -0.59723      1.95745      6.48540         0.008597     -0.008728      0.009594
     -0.54838      1.96823      3.33484         0.008469      0.000345     -0.003219
      0.73122     -1.93010      8.21130        -0.003780     -0.000662     -0.006992
      0.76241     -1.93370     11.43045         0.001906      0.008168     -0.008146
      0.87515     -4.99878      8.28704        -0.009121     -0.006385     -0.004267
      2.08368      0.25180      3.40556        -0.014665     -0.000344     -0.005359
      4.92456      1.88140      6.47545        -0.009215      0.002814      0.006287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51742387 eV

  ML energy  without entropy=     -320.51742387  ML energy(sigma->0) =     -320.51742387

      MLFF:  cpu time      0.0103: real time      0.0182
     LOOP+:  cpu time      0.0103: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.02588600 E(eV): -.32051742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      631  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43595   -12.52973   -14.42829     1.50385    -1.37714    -0.41808
  in kB     -26.75540   -24.95080   -28.73147     2.99466    -2.74234    -0.83253
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.755     -24.951     -28.731       2.995      -2.742      -0.833
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12346      0.25444      6.51003        -0.007940      0.005528      0.010469
      0.31348     -4.04176      4.78167         0.020716     -0.014399     -0.007301
      1.10327     -2.88221      4.75305         0.049350     -0.035573     -0.015837
      0.43700     -2.02794      4.98395         0.017724     -0.001618     -0.014298
     -2.42679      4.14128      8.64836         0.019073     -0.017935     -0.002377
      1.86499     -2.91907      5.55116         0.006665     -0.007596      0.001489
     -5.03473     -1.72418      9.73026        -0.006364      0.024464      0.003221
     -4.21139     -3.36296      7.81195        -0.005039      0.006983      0.018333
     -3.34615     -0.85085      7.87812        -0.003054      0.004874     -0.001598
     -1.75688      0.12928      9.79260        -0.006308      0.000723      0.000976
     -1.73595      1.36044      2.42310        -0.001852      0.008198      0.001892
     -1.73259      1.13766      7.35777        -0.004879      0.006075      0.004256
     -0.99444      1.85848      4.89761         0.025589     -0.025384      0.002201
     -0.80977      3.52077      6.95240        -0.000348     -0.000227     -0.015208
     -0.74685     -1.34004      7.77955        -0.001838      0.004176      0.001343
     -0.52496     -1.04427     11.89654        -0.001554      0.000591     -0.003676
     -4.37256      1.95340      9.66980        -0.003015      0.005108     -0.002020
      0.73639     -3.48985      7.67381        -0.007919     -0.002336      0.003010
      0.83983      5.57711      6.66895        -0.004682      0.005844      0.006904
      0.78406      1.12344      2.99559         0.003843      0.007758     -0.027598
      0.88389     -1.85977      9.82188         0.004616      0.006366     -0.004156
      0.88020      1.44973      6.78398         0.000690      0.001933      0.036585
      1.44150     -4.93817      9.79983        -0.013971     -0.010448      0.000794
      1.92061     -1.16309      7.49472        -0.000825     -0.009494     -0.011286
      1.94274     -0.37568      4.87069        -0.026406      0.014612      0.002541
     -2.07196      1.07114     12.21306         0.003986      0.004429     -0.000629
     -5.85304     -1.31502      7.24079        -0.001818      0.006110     -0.000828
     -1.76683      5.91292      7.22659        -0.008040     -0.013767      0.013287
     -0.58909     -5.66768      8.17326         0.000219     -0.012890     -0.012351
      3.69686      0.91253      6.68482        -0.005720      0.004057      0.015660
      4.55512      3.40360      6.98544         0.000602      0.005179     -0.004712
     -4.61163     -1.82559      8.16163        -0.008677      0.016664      0.008070
     -1.87462     -0.24689      8.20083        -0.005033      0.004241      0.000584
     -1.86755     -0.30566     11.36543        -0.003569      0.003308      0.002499
     -0.67563      5.04198      6.40101        -0.006279      0.009372      0.001694
     -0.59719      1.95741      6.48545         0.008575     -0.008728      0.009539
     -0.54834      1.96823      3.33483         0.008393      0.000307     -0.003190
      0.73120     -1.93010      8.21127        -0.003788     -0.000683     -0.006951
      0.76242     -1.93366     11.43042         0.001847      0.008116     -0.008113
      0.87511     -4.99881      8.28702        -0.009099     -0.006371     -0.004153
      2.08362      0.25180      3.40553        -0.014662     -0.000360     -0.005312
      4.92452      1.88141      6.47547        -0.009208      0.002792      0.006247
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51759779 eV

  ML energy  without entropy=     -320.51759779  ML energy(sigma->0) =     -320.51759779

      MLFF:  cpu time      0.0104: real time      0.0142
     LOOP+:  cpu time      0.0104: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.02770231 E(eV): -.32051760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      632  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43448   -12.53073   -14.42850     1.50198    -1.37691    -0.41934
  in kB     -26.75247   -24.95280   -28.73188     2.99094    -2.74189    -0.83504
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.752     -24.953     -28.732       2.991      -2.742      -0.835
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12342      0.25446      6.51008        -0.007943      0.005413      0.010381
      0.31369     -4.04191      4.78160         0.020759     -0.014232     -0.007250
      1.10378     -2.88258      4.75288         0.049428     -0.035449     -0.015732
      0.43773     -2.02801      4.98335         0.017769     -0.001582     -0.014242
     -2.42600      4.14053      8.64826         0.019071     -0.017904     -0.002354
      1.86526     -2.91939      5.55123         0.006702     -0.007591      0.001494
     -5.03478     -1.72398      9.73029        -0.006335      0.024405      0.003187
     -4.21143     -3.36290      7.81209        -0.005046      0.006935      0.018282
     -3.34617     -0.85081      7.87811        -0.003035      0.004834     -0.001633
     -1.75692      0.12929      9.79261        -0.006328      0.000753      0.000972
     -1.73596      1.36050      2.42312        -0.001905      0.008153      0.001937
     -1.73263      1.13771      7.35780        -0.004869      0.006083      0.004256
     -0.99424      1.85829      4.89762         0.025481     -0.025332      0.002197
     -0.80977      3.52077      6.95229        -0.000300     -0.000223     -0.015204
     -0.74687     -1.34000      7.77956        -0.001820      0.004204      0.001356
     -0.52497     -1.04426     11.89651        -0.001562      0.000608     -0.003676
     -4.37259      1.95343      9.66978        -0.002964      0.005350     -0.002079
      0.73633     -3.48987      7.67383        -0.007990     -0.002350      0.003032
      0.83979      5.57715      6.66901        -0.004667      0.005830      0.006868
      0.78409      1.12350      2.99537         0.003818      0.007736     -0.027508
      0.88392     -1.85972      9.82185         0.004605      0.006346     -0.004137
      0.88020      1.44974      6.78427         0.000673      0.001866      0.036443
      1.44139     -4.93825      9.79984        -0.013832     -0.010367      0.000813
      1.92060     -1.16316      7.49463        -0.000814     -0.009529     -0.011274
      1.94253     -0.37557      4.87071        -0.026444      0.014519      0.002521
     -2.07192      1.07117     12.21306         0.003934      0.004420     -0.000613
     -5.85306     -1.31497      7.24078        -0.001830      0.006055     -0.000829
     -1.76689      5.91281      7.22670        -0.007996     -0.013685      0.013210
     -0.58909     -5.66778      8.17315         0.000229     -0.012897     -0.012121
      3.69681      0.91257      6.68494        -0.005709      0.003998      0.015472
      4.55513      3.40364      6.98541         0.000527      0.005144     -0.004706
     -4.61167     -1.82551      8.16167        -0.008646      0.016587      0.008004
     -1.87464     -0.24687      8.20083        -0.005040      0.004259      0.000581
     -1.86756     -0.30564     11.36544        -0.003590      0.003333      0.002484
     -0.67566      5.04202      6.40102        -0.006253      0.009367      0.001636
     -0.59715      1.95737      6.48549         0.008552     -0.008728      0.009484
     -0.54830      1.96823      3.33481         0.008317      0.000269     -0.003161
      0.73118     -1.93011      8.21124        -0.003797     -0.000704     -0.006911
      0.76243     -1.93362     11.43038         0.001788      0.008066     -0.008080
      0.87507     -4.99884      8.28700        -0.009076     -0.006357     -0.004040
      2.08355      0.25179      3.40551        -0.014660     -0.000375     -0.005265
      4.92448      1.88142      6.47550        -0.009202      0.002769      0.006207
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51777124 eV

  ML energy  without entropy=     -320.51777124  ML energy(sigma->0) =     -320.51777124

      MLFF:  cpu time      0.0101: real time      0.0201
     LOOP+:  cpu time      0.0101: real time      0.0201

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.02951832 E(eV): -.32051777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      633  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43302   -12.53173   -14.42869     1.50012    -1.37669    -0.42059
  in kB     -26.74957   -24.95480   -28.73227     2.98724    -2.74145    -0.83754
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.749     -24.955     -28.732       2.987      -2.741      -0.838
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12338      0.25449      6.51013        -0.007946      0.005299      0.010294
      0.31390     -4.04206      4.78152         0.020801     -0.014066     -0.007199
      1.10429     -2.88296      4.75271         0.049505     -0.035328     -0.015628
      0.43846     -2.02808      4.98275         0.017815     -0.001546     -0.014187
     -2.42521      4.13979      8.64816         0.019069     -0.017873     -0.002332
      1.86554     -2.91971      5.55129         0.006738     -0.007587      0.001499
     -5.03483     -1.72379      9.73031        -0.006307      0.024346      0.003153
     -4.21147     -3.36285      7.81224        -0.005053      0.006887      0.018231
     -3.34620     -0.85077      7.87810        -0.003015      0.004794     -0.001668
     -1.75697      0.12929      9.79262        -0.006348      0.000783      0.000968
     -1.73597      1.36056      2.42313        -0.001957      0.008109      0.001981
     -1.73266      1.13776      7.35783        -0.004858      0.006090      0.004255
     -0.99404      1.85809      4.89764         0.025375     -0.025280      0.002193
     -0.80977      3.52077      6.95217        -0.000254     -0.000220     -0.015201
     -0.74688     -1.33997      7.77957        -0.001801      0.004232      0.001370
     -0.52498     -1.04426     11.89648        -0.001571      0.000626     -0.003676
     -4.37261      1.95347      9.66977        -0.002914      0.005591     -0.002137
      0.73626     -3.48989      7.67385        -0.008059     -0.002363      0.003053
      0.83975      5.57720      6.66906        -0.004653      0.005816      0.006833
      0.78412      1.12356      2.99516         0.003793      0.007715     -0.027418
      0.88396     -1.85967      9.82182         0.004594      0.006327     -0.004117
      0.88021      1.44976      6.78455         0.000655      0.001800      0.036302
      1.44128     -4.93833      9.79985        -0.013694     -0.010286      0.000831
      1.92059     -1.16324      7.49454        -0.000803     -0.009564     -0.011262
      1.94233     -0.37545      4.87073        -0.026484      0.014427      0.002501
     -2.07189      1.07121     12.21305         0.003882      0.004412     -0.000597
     -5.85307     -1.31492      7.24078        -0.001842      0.006001     -0.000831
     -1.76695      5.91271      7.22680        -0.007952     -0.013603      0.013135
     -0.58909     -5.66788      8.17306         0.000240     -0.012904     -0.011893
      3.69677      0.91260      6.68506        -0.005698      0.003939      0.015286
      4.55513      3.40368      6.98537         0.000453      0.005109     -0.004700
     -4.61171     -1.82544      8.16171        -0.008616      0.016510      0.007938
     -1.87467     -0.24685      8.20084        -0.005047      0.004278      0.000578
     -1.86758     -0.30563     11.36545        -0.003610      0.003358      0.002470
     -0.67569      5.04206      6.40102        -0.006227      0.009363      0.001579
     -0.59711      1.95733      6.48553         0.008530     -0.008727      0.009430
     -0.54827      1.96824      3.33480         0.008243      0.000232     -0.003132
      0.73117     -1.93011      8.21121        -0.003805     -0.000724     -0.006871
      0.76244     -1.93359     11.43034         0.001729      0.008015     -0.008048
      0.87503     -4.99886      8.28699        -0.009054     -0.006343     -0.003929
      2.08349      0.25179      3.40548        -0.014658     -0.000389     -0.005219
      4.92444      1.88143      6.47553        -0.009196      0.002746      0.006167
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51794421 eV

  ML energy  without entropy=     -320.51794421  ML energy(sigma->0) =     -320.51794421

      MLFF:  cpu time      0.0111: real time      0.0138
     LOOP+:  cpu time      0.0111: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.03133405 E(eV): -.32051794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      634  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43158   -12.53272   -14.42888     1.49829    -1.37647    -0.42184
  in kB     -26.74669   -24.95677   -28.73265     2.98358    -2.74100    -0.84003
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.747     -24.957     -28.733       2.983      -2.741      -0.840
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12335      0.25452      6.51017        -0.007950      0.005187      0.010207
      0.31412     -4.04221      4.78144         0.020843     -0.013900     -0.007148
      1.10480     -2.88333      4.75255         0.049583     -0.035209     -0.015523
      0.43920     -2.02815      4.98216         0.017860     -0.001511     -0.014133
     -2.42442      4.13904      8.64806         0.019068     -0.017844     -0.002310
      1.86581     -2.92002      5.55135         0.006775     -0.007584      0.001505
     -5.03488     -1.72360      9.73034        -0.006279      0.024287      0.003119
     -4.21151     -3.36279      7.81238        -0.005059      0.006840      0.018180
     -3.34622     -0.85074      7.87808        -0.002996      0.004754     -0.001703
     -1.75702      0.12930      9.79262        -0.006368      0.000812      0.000963
     -1.73599      1.36063      2.42315        -0.002009      0.008065      0.002024
     -1.73270      1.13781      7.35786        -0.004848      0.006097      0.004254
     -0.99384      1.85789      4.89766         0.025269     -0.025229      0.002190
     -0.80978      3.52077      6.95205        -0.000208     -0.000216     -0.015196
     -0.74690     -1.33994      7.77958        -0.001783      0.004260      0.001383
     -0.52500     -1.04425     11.89645        -0.001579      0.000643     -0.003676
     -4.37263      1.95351      9.66975        -0.002866      0.005830     -0.002193
      0.73620     -3.48991      7.67388        -0.008128     -0.002377      0.003074
      0.83972      5.57724      6.66911        -0.004638      0.005803      0.006798
      0.78415      1.12362      2.99494         0.003768      0.007694     -0.027330
      0.88400     -1.85962      9.82179         0.004583      0.006307     -0.004098
      0.88021      1.44978      6.78484         0.000638      0.001735      0.036163
      1.44117     -4.93842      9.79985        -0.013558     -0.010206      0.000849
      1.92059     -1.16331      7.49445        -0.000792     -0.009597     -0.011251
      1.94212     -0.37534      4.87075        -0.026523      0.014335      0.002481
     -2.07186      1.07124     12.21305         0.003831      0.004403     -0.000581
     -5.85309     -1.31487      7.24077        -0.001854      0.005946     -0.000832
     -1.76702      5.91260      7.22691        -0.007908     -0.013522      0.013060
     -0.58909     -5.66798      8.17296         0.000249     -0.012910     -0.011666
      3.69672      0.91263      6.68519        -0.005686      0.003881      0.015100
      4.55514      3.40372      6.98533         0.000379      0.005074     -0.004694
     -4.61175     -1.82537      8.16174        -0.008587      0.016432      0.007872
     -1.87469     -0.24683      8.20084        -0.005054      0.004296      0.000574
     -1.86759     -0.30562     11.36546        -0.003631      0.003383      0.002456
     -0.67572      5.04210      6.40103        -0.006201      0.009359      0.001523
     -0.59708      1.95729      6.48557         0.008508     -0.008726      0.009376
     -0.54823      1.96824      3.33478         0.008169      0.000195     -0.003104
      0.73115     -1.93011      8.21118        -0.003814     -0.000743     -0.006832
      0.76245     -1.93355     11.43031         0.001671      0.007964     -0.008016
      0.87499     -4.99889      8.28697        -0.009031     -0.006328     -0.003819
      2.08342      0.25179      3.40546        -0.014655     -0.000403     -0.005173
      4.92439      1.88145      6.47556        -0.009190      0.002724      0.006127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51811673 eV

  ML energy  without entropy=     -320.51811673  ML energy(sigma->0) =     -320.51811673

      MLFF:  cpu time      0.0163: real time      0.0166
     LOOP+:  cpu time      0.0163: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.03314949 E(eV): -.32051812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      635  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43015   -12.53371   -14.42906     1.49646    -1.37625    -0.42309
  in kB     -26.74384   -24.95874   -28.73300     2.97994    -2.74056    -0.84251
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.744     -24.959     -28.733       2.980      -2.741      -0.843
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12331      0.25454      6.51022        -0.007953      0.005076      0.010120
      0.31433     -4.04236      4.78137         0.020884     -0.013738     -0.007097
      1.10532     -2.88369      4.75238         0.049660     -0.035093     -0.015419
      0.43993     -2.02821      4.98156         0.017906     -0.001475     -0.014079
     -2.42362      4.13830      8.64796         0.019068     -0.017815     -0.002288
      1.86609     -2.92034      5.55141         0.006811     -0.007581      0.001510
     -5.03493     -1.72341      9.73036        -0.006250      0.024228      0.003086
     -4.21155     -3.36274      7.81252        -0.005066      0.006793      0.018130
     -3.34624     -0.85070      7.87807        -0.002977      0.004715     -0.001737
     -1.75707      0.12930      9.79263        -0.006388      0.000841      0.000959
     -1.73600      1.36069      2.42316        -0.002060      0.008021      0.002067
     -1.73274      1.13785      7.35790        -0.004839      0.006104      0.004253
     -0.99364      1.85769      4.89768         0.025165     -0.025177      0.002186
     -0.80978      3.52077      6.95193        -0.000163     -0.000212     -0.015191
     -0.74691     -1.33991      7.77959        -0.001764      0.004288      0.001396
     -0.52501     -1.04425     11.89642        -0.001588      0.000661     -0.003677
     -4.37266      1.95355      9.66974        -0.002820      0.006067     -0.002249
      0.73614     -3.48993      7.67390        -0.008195     -0.002389      0.003095
      0.83968      5.57729      6.66917        -0.004623      0.005789      0.006764
      0.78418      1.12368      2.99473         0.003743      0.007673     -0.027242
      0.88403     -1.85957      9.82175         0.004572      0.006288     -0.004079
      0.88022      1.44979      6.78512         0.000620      0.001671      0.036024
      1.44106     -4.93850      9.79986        -0.013422     -0.010126      0.000866
      1.92058     -1.16339      7.49436        -0.000782     -0.009630     -0.011239
      1.94191     -0.37523      4.87077        -0.026564      0.014244      0.002461
     -2.07183      1.07128     12.21304         0.003781      0.004395     -0.000566
     -5.85310     -1.31482      7.24076        -0.001866      0.005892     -0.000833
     -1.76708      5.91249      7.22701        -0.007864     -0.013441      0.012986
     -0.58909     -5.66808      8.17286         0.000259     -0.012915     -0.011441
      3.69668      0.91266      6.68531        -0.005675      0.003822      0.014916
      4.55514      3.40376      6.98529         0.000305      0.005040     -0.004688
     -4.61179     -1.82529      8.16178        -0.008557      0.016356      0.007807
     -1.87471     -0.24681      8.20084        -0.005062      0.004313      0.000571
     -1.86761     -0.30560     11.36547        -0.003650      0.003408      0.002442
     -0.67574      5.04214      6.40104        -0.006175      0.009354      0.001468
     -0.59704      1.95725      6.48562         0.008486     -0.008725      0.009323
     -0.54819      1.96824      3.33477         0.008096      0.000158     -0.003076
      0.73113     -1.93011      8.21115        -0.003822     -0.000762     -0.006793
      0.76246     -1.93351     11.43027         0.001614      0.007914     -0.007984
      0.87495     -4.99892      8.28695        -0.009009     -0.006313     -0.003710
      2.08336      0.25179      3.40544        -0.014653     -0.000417     -0.005127
      4.92435      1.88146      6.47558        -0.009184      0.002702      0.006087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51828879 eV

  ML energy  without entropy=     -320.51828879  ML energy(sigma->0) =     -320.51828879

      MLFF:  cpu time      0.0171: real time      0.0187
     LOOP+:  cpu time      0.0171: real time      0.0187

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.03496467 E(eV): -.32051829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      636  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42874   -12.53470   -14.42923     1.49464    -1.37603    -0.42433
  in kB     -26.74102   -24.96071   -28.73334     2.97632    -2.74012    -0.84498
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.741     -24.961     -28.733       2.976      -2.740      -0.845
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12327      0.25457      6.51027        -0.007958      0.004967      0.010034
      0.31455     -4.04251      4.78129         0.020924     -0.013578     -0.007046
      1.10583     -2.88406      4.75222         0.049738     -0.034978     -0.015316
      0.44068     -2.02828      4.98097         0.017952     -0.001441     -0.014025
     -2.42283      4.13755      8.64786         0.019067     -0.017787     -0.002266
      1.86637     -2.92065      5.55147         0.006847     -0.007579      0.001516
     -5.03498     -1.72322      9.73039        -0.006222      0.024170      0.003053
     -4.21159     -3.36268      7.81267        -0.005073      0.006747      0.018079
     -3.34627     -0.85066      7.87806        -0.002958      0.004675     -0.001771
     -1.75712      0.12931      9.79264        -0.006407      0.000869      0.000955
     -1.73602      1.36076      2.42318        -0.002111      0.007977      0.002110
     -1.73278      1.13790      7.35793        -0.004829      0.006110      0.004252
     -0.99344      1.85749      4.89769         0.025062     -0.025126      0.002182
     -0.80978      3.52076      6.95181        -0.000119     -0.000209     -0.015186
     -0.74693     -1.33987      7.77960        -0.001746      0.004316      0.001409
     -0.52502     -1.04424     11.89640        -0.001596      0.000678     -0.003677
     -4.37268      1.95359      9.66972        -0.002775      0.006303     -0.002303
      0.73608     -3.48994      7.67393        -0.008262     -0.002402      0.003115
      0.83964      5.57734      6.66922        -0.004609      0.005775      0.006729
      0.78421      1.12374      2.99451         0.003719      0.007652     -0.027156
      0.88407     -1.85952      9.82172         0.004561      0.006269     -0.004061
      0.88022      1.44980      6.78541         0.000603      0.001608      0.035888
      1.44095     -4.93858      9.79987        -0.013287     -0.010046      0.000884
      1.92057     -1.16346      7.49428        -0.000771     -0.009663     -0.011227
      1.94171     -0.37511      4.87079        -0.026604      0.014154      0.002441
     -2.07180      1.07131     12.21304         0.003730      0.004387     -0.000551
     -5.85312     -1.31478      7.24076        -0.001877      0.005838     -0.000835
     -1.76714      5.91239      7.22711        -0.007820     -0.013361      0.012912
     -0.58909     -5.66818      8.17277         0.000268     -0.012920     -0.011218
      3.69663      0.91269      6.68543        -0.005664      0.003765      0.014733
      4.55515      3.40380      6.98526         0.000233      0.005005     -0.004683
     -4.61183     -1.82522      8.16181        -0.008528      0.016280      0.007743
     -1.87473     -0.24679      8.20084        -0.005069      0.004331      0.000567
     -1.86762     -0.30559     11.36549        -0.003670      0.003432      0.002427
     -0.67577      5.04218      6.40105        -0.006149      0.009349      0.001413
     -0.59700      1.95721      6.48566         0.008464     -0.008724      0.009271
     -0.54815      1.96824      3.33476         0.008023      0.000121     -0.003048
      0.73112     -1.93012      8.21112        -0.003830     -0.000780     -0.006755
      0.76247     -1.93348     11.43024         0.001557      0.007864     -0.007953
      0.87491     -4.99895      8.28693        -0.008987     -0.006298     -0.003602
      2.08329      0.25179      3.40541        -0.014650     -0.000430     -0.005081
      4.92431      1.88147      6.47561        -0.009178      0.002679      0.006047
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51846041 eV

  ML energy  without entropy=     -320.51846041  ML energy(sigma->0) =     -320.51846041

      MLFF:  cpu time      0.0157: real time      0.0219
     LOOP+:  cpu time      0.0157: real time      0.0219

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.03677960 E(eV): -.32051846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      637  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42733   -12.53569   -14.42940     1.49284    -1.37581    -0.42556
  in kB     -26.73823   -24.96268   -28.73367     2.97274    -2.73969    -0.84744
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.738     -24.963     -28.734       2.973      -2.740      -0.847
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12324      0.25459      6.51032        -0.007962      0.004859      0.009948
      0.31477     -4.04265      4.78122         0.020963     -0.013419     -0.006995
      1.10635     -2.88443      4.75206         0.049817     -0.034866     -0.015213
      0.44142     -2.02834      4.98038         0.017998     -0.001406     -0.013971
     -2.42204      4.13681      8.64776         0.019067     -0.017760     -0.002244
      1.86665     -2.92097      5.55154         0.006883     -0.007577      0.001521
     -5.03503     -1.72303      9.73041        -0.006194      0.024111      0.003020
     -4.21163     -3.36263      7.81281        -0.005080      0.006700      0.018029
     -3.34629     -0.85062      7.87804        -0.002940      0.004636     -0.001804
     -1.75717      0.12931      9.79265        -0.006426      0.000898      0.000950
     -1.73603      1.36082      2.42319        -0.002161      0.007934      0.002152
     -1.73282      1.13795      7.35796        -0.004820      0.006117      0.004251
     -0.99324      1.85730      4.89771         0.024960     -0.025075      0.002178
     -0.80978      3.52076      6.95169        -0.000075     -0.000205     -0.015181
     -0.74694     -1.33984      7.77961        -0.001728      0.004344      0.001421
     -0.52503     -1.04424     11.89637        -0.001604      0.000695     -0.003677
     -4.37270      1.95364      9.66970        -0.002732      0.006537     -0.002356
      0.73601     -3.48996      7.67395        -0.008327     -0.002414      0.003135
      0.83961      5.57738      6.66927        -0.004594      0.005761      0.006695
      0.78424      1.12380      2.99430         0.003694      0.007631     -0.027070
      0.88410     -1.85947      9.82169         0.004550      0.006250     -0.004042
      0.88023      1.44982      6.78569         0.000586      0.001546      0.035752
      1.44085     -4.93866      9.79987        -0.013154     -0.009967      0.000901
      1.92057     -1.16353      7.49419        -0.000761     -0.009694     -0.011216
      1.94150     -0.37500      4.87081        -0.026646      0.014064      0.002421
     -2.07177      1.07134     12.21304         0.003680      0.004379     -0.000536
     -5.85313     -1.31473      7.24075        -0.001889      0.005785     -0.000836
     -1.76720      5.91228      7.22722        -0.007776     -0.013281      0.012840
     -0.58908     -5.66828      8.17268         0.000277     -0.012924     -0.010997
      3.69659      0.91272      6.68555        -0.005653      0.003707      0.014551
      4.55515      3.40384      6.98522         0.000160      0.004971     -0.004677
     -4.61186     -1.82515      8.16185        -0.008498      0.016205      0.007680
     -1.87476     -0.24677      8.20085        -0.005076      0.004349      0.000563
     -1.86764     -0.30557     11.36550        -0.003689      0.003456      0.002413
     -0.67580      5.04223      6.40105        -0.006123      0.009345      0.001360
     -0.59696      1.95717      6.48570         0.008441     -0.008723      0.009219
     -0.54812      1.96824      3.33474         0.007952      0.000084     -0.003021
      0.73110     -1.93012      8.21109        -0.003838     -0.000798     -0.006718
      0.76247     -1.93344     11.43020         0.001500      0.007814     -0.007923
      0.87487     -4.99898      8.28691        -0.008964     -0.006282     -0.003495
      2.08323      0.25179      3.40539        -0.014648     -0.000443     -0.005036
      4.92427      1.88148      6.47564        -0.009172      0.002658      0.006008
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51863161 eV

  ML energy  without entropy=     -320.51863161  ML energy(sigma->0) =     -320.51863161

      MLFF:  cpu time      0.0156: real time      0.0158
     LOOP+:  cpu time      0.0156: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.03859428 E(eV): -.32051863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      638  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42595   -12.53667   -14.42955     1.49105    -1.37559    -0.42679
  in kB     -26.73547   -24.96463   -28.73398     2.96918    -2.73926    -0.84989
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.735     -24.965     -28.734       2.969      -2.739      -0.850
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12320      0.25461      6.51036        -0.007967      0.004752      0.009863
      0.31498     -4.04280      4.78114         0.021002     -0.013261     -0.006944
      1.10686     -2.88479      4.75190         0.049895     -0.034756     -0.015110
      0.44216     -2.02840      4.97979         0.018045     -0.001372     -0.013918
     -2.42124      4.13607      8.64767         0.019068     -0.017734     -0.002221
      1.86694     -2.92129      5.55160         0.006918     -0.007576      0.001527
     -5.03507     -1.72284      9.73044        -0.006166      0.024052      0.002988
     -4.21167     -3.36258      7.81295        -0.005086      0.006654      0.017979
     -3.34631     -0.85059      7.87803        -0.002921      0.004596     -0.001837
     -1.75722      0.12932      9.79266        -0.006445      0.000926      0.000945
     -1.73605      1.36088      2.42321        -0.002211      0.007891      0.002194
     -1.73285      1.13800      7.35800        -0.004811      0.006124      0.004250
     -0.99304      1.85710      4.89773         0.024859     -0.025025      0.002175
     -0.80979      3.52076      6.95157        -0.000032     -0.000201     -0.015175
     -0.74695     -1.33981      7.77962        -0.001710      0.004371      0.001433
     -0.52505     -1.04423     11.89634        -0.001611      0.000713     -0.003678
     -4.37272      1.95369      9.66968        -0.002691      0.006769     -0.002409
      0.73595     -3.48998      7.67397        -0.008391     -0.002426      0.003154
      0.83957      5.57743      6.66933        -0.004579      0.005747      0.006661
      0.78427      1.12386      2.99408         0.003670      0.007611     -0.026986
      0.88414     -1.85942      9.82166         0.004539      0.006231     -0.004024
      0.88023      1.44983      6.78597         0.000569      0.001485      0.035618
      1.44074     -4.93874      9.79988        -0.013021     -0.009888      0.000917
      1.92056     -1.16361      7.49410        -0.000751     -0.009725     -0.011204
      1.94129     -0.37489      4.87083        -0.026687      0.013974      0.002402
     -2.07174      1.07138     12.21303         0.003631      0.004371     -0.000521
     -5.85314     -1.31468      7.24074        -0.001900      0.005731     -0.000837
     -1.76727      5.91217      7.22732        -0.007732     -0.013202      0.012768
     -0.58908     -5.66838      8.17259         0.000286     -0.012927     -0.010778
      3.69655      0.91275      6.68566        -0.005642      0.003650      0.014370
      4.55515      3.40388      6.98518         0.000088      0.004937     -0.004672
     -4.61190     -1.82507      8.16188        -0.008470      0.016129      0.007618
     -1.87478     -0.24675      8.20085        -0.005084      0.004366      0.000559
     -1.86766     -0.30556     11.36551        -0.003708      0.003480      0.002399
     -0.67583      5.04227      6.40106        -0.006097      0.009340      0.001306
     -0.59693      1.95714      6.48574         0.008419     -0.008721      0.009168
     -0.54808      1.96824      3.33473         0.007881      0.000048     -0.002994
      0.73108     -1.93012      8.21106        -0.003846     -0.000815     -0.006681
      0.76248     -1.93341     11.43016         0.001444      0.007765     -0.007893
      0.87483     -4.99901      8.28690        -0.008942     -0.006266     -0.003390
      2.08316      0.25178      3.40537        -0.014645     -0.000455     -0.004991
      4.92423      1.88149      6.47567        -0.009166      0.002636      0.005968
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51880238 eV

  ML energy  without entropy=     -320.51880238  ML energy(sigma->0) =     -320.51880238

      MLFF:  cpu time      0.0179: real time      0.0181
     LOOP+:  cpu time      0.0179: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.04040874 E(eV): -.32051880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      639  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42457   -12.53765   -14.42970     1.48928    -1.37538    -0.42802
  in kB     -26.73273   -24.96658   -28.73427     2.96565    -2.73883    -0.85233
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.733     -24.966     -28.734       2.966      -2.739      -0.852
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12316      0.25464      6.51041        -0.007971      0.004647      0.009779
      0.31520     -4.04294      4.78107         0.021040     -0.013105     -0.006893
      1.10738     -2.88516      4.75174         0.049974     -0.034649     -0.015008
      0.44291     -2.02846      4.97921         0.018091     -0.001337     -0.013866
     -2.42045      4.13532      8.64757         0.019068     -0.017708     -0.002199
      1.86722     -2.92160      5.55166         0.006954     -0.007576      0.001533
     -5.03512     -1.72265      9.73046        -0.006138      0.023994      0.002956
     -4.21171     -3.36252      7.81309        -0.005093      0.006608      0.017929
     -3.34634     -0.85055      7.87802        -0.002903      0.004557     -0.001870
     -1.75727      0.12933      9.79266        -0.006464      0.000954      0.000941
     -1.73607      1.36094      2.42323        -0.002261      0.007849      0.002236
     -1.73289      1.13804      7.35803        -0.004802      0.006130      0.004248
     -0.99285      1.85690      4.89774         0.024759     -0.024974      0.002171
     -0.80979      3.52076      6.95146         0.000010     -0.000198     -0.015169
     -0.74697     -1.33977      7.77963        -0.001692      0.004398      0.001445
     -0.52506     -1.04423     11.89631        -0.001619      0.000730     -0.003679
     -4.37275      1.95373      9.66967        -0.002652      0.007000     -0.002460
      0.73589     -3.49000      7.67400        -0.008455     -0.002437      0.003173
      0.83954      5.57747      6.66938        -0.004564      0.005733      0.006628
      0.78430      1.12392      2.99387         0.003646      0.007590     -0.026902
      0.88418     -1.85937      9.82163         0.004527      0.006212     -0.004006
      0.88024      1.44984      6.78625         0.000553      0.001425      0.035485
      1.44064     -4.93881      9.79989        -0.012889     -0.009810      0.000934
      1.92055     -1.16369      7.49401        -0.000741     -0.009755     -0.011193
      1.94108     -0.37478      4.87085        -0.026729      0.013886      0.002382
     -2.07171      1.07141     12.21303         0.003582      0.004362     -0.000507
     -5.85316     -1.31464      7.24074        -0.001912      0.005678     -0.000838
     -1.76733      5.91207      7.22742        -0.007687     -0.013122      0.012697
     -0.58908     -5.66848      8.17250         0.000295     -0.012929     -0.010561
      3.69650      0.91278      6.68578        -0.005631      0.003593      0.014191
      4.55515      3.40392      6.98515         0.000017      0.004904     -0.004667
     -4.61194     -1.82500      8.16192        -0.008441      0.016055      0.007556
     -1.87480     -0.24674      8.20085        -0.005091      0.004383      0.000555
     -1.86767     -0.30554     11.36552        -0.003727      0.003503      0.002384
     -0.67585      5.04231      6.40107        -0.006072      0.009335      0.001254
     -0.59689      1.95710      6.48578         0.008397     -0.008719      0.009117
     -0.54805      1.96824      3.33471         0.007810      0.000012     -0.002968
      0.73106     -1.93013      8.21103        -0.003853     -0.000832     -0.006644
      0.76249     -1.93337     11.43013         0.001388      0.007715     -0.007863
      0.87479     -4.99903      8.28688        -0.008920     -0.006249     -0.003285
      2.08310      0.25178      3.40534        -0.014643     -0.000466     -0.004946
      4.92419      1.88151      6.47569        -0.009160      0.002614      0.005929
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51897275 eV

  ML energy  without entropy=     -320.51897275  ML energy(sigma->0) =     -320.51897275

      MLFF:  cpu time      0.0161: real time      0.0163
     LOOP+:  cpu time      0.0160: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.04222298 E(eV): -.32051897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      640  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42321   -12.53863   -14.42984     1.48752    -1.37516    -0.42924
  in kB     -26.73002   -24.96852   -28.73454     2.96214    -2.73840    -0.85476
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.730     -24.968     -28.734       2.962      -2.738      -0.855
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12312      0.25466      6.51046        -0.007977      0.004544      0.009694
      0.31542     -4.04308      4.78100         0.021078     -0.012950     -0.006842
      1.10790     -2.88552      4.75158         0.050053     -0.034543     -0.014906
      0.44366     -2.02852      4.97862         0.018139     -0.001304     -0.013813
     -2.41965      4.13458      8.64748         0.019070     -0.017684     -0.002177
      1.86751     -2.92192      5.55173         0.006989     -0.007576      0.001539
     -5.03517     -1.72246      9.73048        -0.006111      0.023935      0.002925
     -4.21175     -3.36247      7.81323        -0.005100      0.006563      0.017879
     -3.34636     -0.85051      7.87800        -0.002885      0.004519     -0.001902
     -1.75732      0.12933      9.79267        -0.006483      0.000982      0.000936
     -1.73608      1.36101      2.42324        -0.002310      0.007806      0.002277
     -1.73293      1.13809      7.35806        -0.004793      0.006137      0.004246
     -0.99265      1.85671      4.89776         0.024661     -0.024924      0.002168
     -0.80979      3.52076      6.95134         0.000051     -0.000194     -0.015162
     -0.74698     -1.33974      7.77964        -0.001675      0.004425      0.001456
     -0.52507     -1.04422     11.89628        -0.001626      0.000747     -0.003679
     -4.37277      1.95378      9.66965        -0.002615      0.007229     -0.002511
      0.73582     -3.49002      7.67402        -0.008517     -0.002448      0.003192
      0.83950      5.57752      6.66943        -0.004549      0.005718      0.006594
      0.78433      1.12398      2.99366         0.003623      0.007570     -0.026819
      0.88421     -1.85932      9.82159         0.004516      0.006193     -0.003988
      0.88024      1.44986      6.78653         0.000536      0.001365      0.035354
      1.44053     -4.93889      9.79989        -0.012759     -0.009732      0.000950
      1.92055     -1.16376      7.49393        -0.000731     -0.009784     -0.011181
      1.94088     -0.37467      4.87087        -0.026772      0.013798      0.002363
     -2.07168      1.07145     12.21302         0.003533      0.004354     -0.000492
     -5.85317     -1.31459      7.24073        -0.001923      0.005626     -0.000839
     -1.76739      5.91197      7.22752        -0.007643     -0.013044      0.012626
     -0.58908     -5.66858      8.17241         0.000303     -0.012931     -0.010345
      3.69646      0.91281      6.68589        -0.005620      0.003537      0.014012
      4.55515      3.40396      6.98511        -0.000054      0.004870     -0.004662
     -4.61198     -1.82493      8.16195        -0.008413      0.015980      0.007494
     -1.87482     -0.24672      8.20085        -0.005099      0.004400      0.000551
     -1.86769     -0.30552     11.36553        -0.003746      0.003527      0.002370
     -0.67588      5.04235      6.40107        -0.006046      0.009331      0.001202
     -0.59685      1.95706      6.48582         0.008375     -0.008717      0.009067
     -0.54801      1.96824      3.33470         0.007740     -0.000024     -0.002942
      0.73105     -1.93013      8.21100        -0.003861     -0.000848     -0.006608
      0.76249     -1.93334     11.43009         0.001333      0.007666     -0.007834
      0.87475     -4.99906      8.28686        -0.008898     -0.006233     -0.003182
      2.08303      0.25178      3.40532        -0.014640     -0.000477     -0.004902
      4.92415      1.88152      6.47572        -0.009154      0.002593      0.005890
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51914271 eV

  ML energy  without entropy=     -320.51914271  ML energy(sigma->0) =     -320.51914271

      MLFF:  cpu time      0.0110: real time      0.0129
     LOOP+:  cpu time      0.0110: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.04403701 E(eV): -.32051914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      641  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42186   -12.53960   -14.42997     1.48577    -1.37495    -0.43046
  in kB     -26.72734   -24.97046   -28.73480     2.95865    -2.73798    -0.85718
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.727     -24.970     -28.735       2.959      -2.738      -0.857
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12309      0.25468      6.51050        -0.007982      0.004442      0.009611
      0.31564     -4.04322      4.78092         0.021115     -0.012798     -0.006791
      1.10842     -2.88589      4.75142         0.050133     -0.034440     -0.014805
      0.44441     -2.02858      4.97804         0.018186     -0.001270     -0.013762
     -2.41885      4.13384      8.64739         0.019071     -0.017660     -0.002154
      1.86780     -2.92223      5.55179         0.007025     -0.007576      0.001545
     -5.03522     -1.72228      9.73051        -0.006083      0.023877      0.002894
     -4.21179     -3.36242      7.81337        -0.005106      0.006518      0.017830
     -3.34638     -0.85048      7.87799        -0.002867      0.004480     -0.001934
     -1.75737      0.12934      9.79268        -0.006501      0.001009      0.000931
     -1.73610      1.36107      2.42326        -0.002359      0.007764      0.002318
     -1.73297      1.13814      7.35810        -0.004785      0.006143      0.004244
     -0.99246      1.85651      4.89778         0.024563     -0.024874      0.002164
     -0.80979      3.52076      6.95122         0.000092     -0.000190     -0.015155
     -0.74699     -1.33971      7.77965        -0.001658      0.004452      0.001468
     -0.52508     -1.04422     11.89625        -0.001633      0.000764     -0.003680
     -4.37279      1.95384      9.66963        -0.002578      0.007456     -0.002560
      0.73576     -3.49004      7.67405        -0.008579     -0.002459      0.003210
      0.83946      5.57756      6.66948        -0.004534      0.005704      0.006561
      0.78436      1.12404      2.99345         0.003600      0.007551     -0.026737
      0.88425     -1.85928      9.82156         0.004505      0.006174     -0.003971
      0.88025      1.44987      6.78681         0.000520      0.001307      0.035224
      1.44043     -4.93897      9.79990        -0.012629     -0.009655      0.000966
      1.92054     -1.16384      7.49384        -0.000722     -0.009813     -0.011170
      1.94067     -0.37456      4.87089        -0.026815      0.013710      0.002344
     -2.07165      1.07148     12.21302         0.003484      0.004347     -0.000478
     -5.85319     -1.31455      7.24073        -0.001935      0.005573     -0.000840
     -1.76745      5.91186      7.22762        -0.007599     -0.012965      0.012557
     -0.58908     -5.66868      8.17233         0.000311     -0.012933     -0.010131
      3.69641      0.91284      6.68601        -0.005609      0.003481      0.013835
      4.55516      3.40400      6.98507        -0.000124      0.004837     -0.004657
     -4.61202     -1.82486      8.16199        -0.008386      0.015906      0.007433
     -1.87485     -0.24670      8.20086        -0.005107      0.004416      0.000547
     -1.86771     -0.30551     11.36554        -0.003764      0.003550      0.002356
     -0.67591      5.04239      6.40108        -0.006020      0.009326      0.001152
     -0.59681      1.95702      6.48586         0.008353     -0.008714      0.009018
     -0.54798      1.96824      3.33469         0.007671     -0.000060     -0.002916
      0.73103     -1.93013      8.21097        -0.003868     -0.000864     -0.006573
      0.76250     -1.93330     11.43006         0.001279      0.007618     -0.007805
      0.87471     -4.99909      8.28685        -0.008876     -0.006216     -0.003080
      2.08297      0.25178      3.40530        -0.014638     -0.000488     -0.004858
      4.92411      1.88153      6.47575        -0.009148      0.002571      0.005851
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51931228 eV

  ML energy  without entropy=     -320.51931228  ML energy(sigma->0) =     -320.51931228

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.04585085 E(eV): -.32051931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      642  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42053   -12.54057   -14.43009     1.48403    -1.37474    -0.43167
  in kB     -26.72469   -24.97239   -28.73505     2.95520    -2.73755    -0.85959
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.725     -24.972     -28.735       2.955      -2.738      -0.860
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12305      0.25470      6.51055        -0.007988      0.004341      0.009527
      0.31586     -4.04335      4.78085         0.021150     -0.012647     -0.006740
      1.10894     -2.88625      4.75126         0.050212     -0.034339     -0.014704
      0.44517     -2.02864      4.97746         0.018234     -0.001237     -0.013710
     -2.41806      4.13310      8.64730         0.019073     -0.017636     -0.002132
      1.86809     -2.92255      5.55185         0.007060     -0.007577      0.001551
     -5.03527     -1.72209      9.73053        -0.006055      0.023819      0.002863
     -4.21183     -3.36237      7.81351        -0.005113      0.006473      0.017780
     -3.34641     -0.85044      7.87797        -0.002850      0.004442     -0.001966
     -1.75742      0.12935      9.79268        -0.006519      0.001037      0.000927
     -1.73612      1.36113      2.42328        -0.002408      0.007722      0.002359
     -1.73300      1.13819      7.35813        -0.004777      0.006149      0.004242
     -0.99226      1.85632      4.89779         0.024467     -0.024824      0.002161
     -0.80979      3.52075      6.95110         0.000131     -0.000187     -0.015148
     -0.74701     -1.33967      7.77966        -0.001640      0.004479      0.001478
     -0.52510     -1.04421     11.89622        -0.001640      0.000781     -0.003681
     -4.37281      1.95389      9.66961        -0.002544      0.007682     -0.002608
      0.73569     -3.49006      7.67407        -0.008639     -0.002469      0.003228
      0.83943      5.57761      6.66954        -0.004519      0.005690      0.006529
      0.78439      1.12410      2.99324         0.003576      0.007531     -0.026656
      0.88428     -1.85923      9.82153         0.004494      0.006155     -0.003954
      0.88025      1.44988      6.78709         0.000504      0.001250      0.035095
      1.44033     -4.93905      9.79991        -0.012501     -0.009578      0.000982
      1.92054     -1.16391      7.49375        -0.000712     -0.009841     -0.011159
      1.94046     -0.37445      4.87090        -0.026859      0.013623      0.002325
     -2.07163      1.07152     12.21301         0.003436      0.004339     -0.000465
     -5.85320     -1.31450      7.24072        -0.001946      0.005521     -0.000841
     -1.76751      5.91176      7.22772        -0.007555     -0.012887      0.012488
     -0.58907     -5.66878      8.17224         0.000318     -0.012933     -0.009919
      3.69637      0.91287      6.68612        -0.005599      0.003425      0.013658
      4.55516      3.40403      6.98504        -0.000194      0.004804     -0.004652
     -4.61205     -1.82478      8.16202        -0.008358      0.015832      0.007373
     -1.87487     -0.24668      8.20086        -0.005114      0.004433      0.000542
     -1.86772     -0.30549     11.36555        -0.003782      0.003573      0.002341
     -0.67594      5.04243      6.40108        -0.005995      0.009321      0.001101
     -0.59677      1.95698      6.48591         0.008331     -0.008712      0.008969
     -0.54794      1.96824      3.33467         0.007603     -0.000095     -0.002891
      0.73101     -1.93014      8.21094        -0.003875     -0.000879     -0.006538
      0.76251     -1.93327     11.43002         0.001224      0.007569     -0.007776
      0.87467     -4.99912      8.28683        -0.008855     -0.006198     -0.002979
      2.08290      0.25178      3.40528        -0.014635     -0.000499     -0.004814
      4.92407      1.88154      6.47577        -0.009142      0.002550      0.005812
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51948147 eV

  ML energy  without entropy=     -320.51948147  ML energy(sigma->0) =     -320.51948147

      MLFF:  cpu time      0.0099: real time      0.0224
     LOOP+:  cpu time      0.0099: real time      0.0224

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.04766451 E(eV): -.32051948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      643  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41921   -12.54153   -14.43021     1.48231    -1.37453    -0.43287
  in kB     -26.72206   -24.97432   -28.73528     2.95176    -2.73713    -0.86200
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.722     -24.974     -28.735       2.952      -2.737      -0.862
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12301      0.25473      6.51059        -0.007994      0.004241      0.009445
      0.31608     -4.04349      4.78078         0.021186     -0.012497     -0.006689
      1.10946     -2.88661      4.75111         0.050292     -0.034240     -0.014603
      0.44593     -2.02869      4.97688         0.018282     -0.001204     -0.013659
     -2.41726      4.13236      8.64720         0.019075     -0.017614     -0.002110
      1.86838     -2.92287      5.55192         0.007095     -0.007579      0.001558
     -5.03532     -1.72190      9.73055        -0.006028      0.023761      0.002833
     -4.21187     -3.36232      7.81365        -0.005119      0.006428      0.017731
     -3.34643     -0.85041      7.87796        -0.002832      0.004404     -0.001997
     -1.75747      0.12936      9.79269        -0.006537      0.001064      0.000922
     -1.73614      1.36119      2.42329        -0.002456      0.007681      0.002399
     -1.73304      1.13824      7.35816        -0.004769      0.006155      0.004240
     -0.99207      1.85612      4.89781         0.024372     -0.024774      0.002158
     -0.80979      3.52075      6.95098         0.000171     -0.000183     -0.015141
     -0.74702     -1.33964      7.77967        -0.001623      0.004506      0.001489
     -0.52511     -1.04421     11.89619        -0.001647      0.000798     -0.003682
     -4.37283      1.95395      9.66959        -0.002511      0.007907     -0.002656
      0.73562     -3.49008      7.67410        -0.008699     -0.002480      0.003245
      0.83939      5.57765      6.66959        -0.004504      0.005675      0.006496
      0.78441      1.12416      2.99303         0.003553      0.007512     -0.026576
      0.88432     -1.85918      9.82150         0.004482      0.006136     -0.003937
      0.88026      1.44989      6.78737         0.000488      0.001193      0.034968
      1.44023     -4.93912      9.79991        -0.012373     -0.009502      0.000997
      1.92053     -1.16399      7.49366        -0.000703     -0.009868     -0.011147
      1.94025     -0.37434      4.87092        -0.026903      0.013537      0.002306
     -2.07160      1.07155     12.21301         0.003388      0.004331     -0.000451
     -5.85322     -1.31446      7.24071        -0.001957      0.005469     -0.000842
     -1.76757      5.91166      7.22782        -0.007510     -0.012810      0.012419
     -0.58907     -5.66889      8.17216         0.000326     -0.012934     -0.009708
      3.69633      0.91290      6.68623        -0.005588      0.003370      0.013483
      4.55516      3.40407      6.98500        -0.000264      0.004771     -0.004647
     -4.61209     -1.82471      8.16205        -0.008331      0.015758      0.007313
     -1.87489     -0.24666      8.20086        -0.005122      0.004449      0.000538
     -1.86774     -0.30548     11.36556        -0.003799      0.003595      0.002327
     -0.67596      5.04248      6.40109        -0.005970      0.009316      0.001052
     -0.59674      1.95694      6.48595         0.008309     -0.008709      0.008921
     -0.54791      1.96824      3.33466         0.007535     -0.000131     -0.002866
      0.73100     -1.93014      8.21091        -0.003882     -0.000894     -0.006504
      0.76251     -1.93323     11.42999         0.001171      0.007521     -0.007748
      0.87463     -4.99915      8.28682        -0.008833     -0.006181     -0.002879
      2.08284      0.25177      3.40525        -0.014633     -0.000509     -0.004770
      4.92403      1.88155      6.47580        -0.009136      0.002529      0.005773
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51965028 eV

  ML energy  without entropy=     -320.51965028  ML energy(sigma->0) =     -320.51965028

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.04947800 E(eV): -.32051965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      644  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41791   -12.54250   -14.43031     1.48059    -1.37432    -0.43408
  in kB     -26.71946   -24.97623   -28.73550     2.94835    -2.73671    -0.86439
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.719     -24.976     -28.735       2.948      -2.737      -0.864
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12298      0.25475      6.51064        -0.008000      0.004143      0.009362
      0.31630     -4.04362      4.78071         0.021220     -0.012348     -0.006638
      1.10999     -2.88697      4.75095         0.050372     -0.034143     -0.014503
      0.44669     -2.02875      4.97631         0.018330     -0.001171     -0.013608
     -2.41646      4.13162      8.64711         0.019077     -0.017592     -0.002088
      1.86867     -2.92318      5.55198         0.007130     -0.007582      0.001564
     -5.03536     -1.72171      9.73058        -0.006001      0.023702      0.002803
     -4.21191     -3.36226      7.81379        -0.005126      0.006384      0.017682
     -3.34645     -0.85037      7.87794        -0.002815      0.004366     -0.002027
     -1.75752      0.12936      9.79270        -0.006555      0.001091      0.000917
     -1.73615      1.36125      2.42331        -0.002504      0.007640      0.002439
     -1.73308      1.13828      7.35820        -0.004761      0.006161      0.004238
     -0.99188      1.85592      4.89783         0.024277     -0.024725      0.002154
     -0.80979      3.52075      6.95086         0.000209     -0.000179     -0.015133
     -0.74703     -1.33960      7.77969        -0.001606      0.004532      0.001500
     -0.52512     -1.04420     11.89616        -0.001654      0.000814     -0.003682
     -4.37285      1.95400      9.66957        -0.002479      0.008130     -0.002702
      0.73556     -3.49010      7.67412        -0.008758     -0.002489      0.003262
      0.83936      5.57770      6.66964        -0.004488      0.005661      0.006463
      0.78444      1.12422      2.99282         0.003531      0.007492     -0.026497
      0.88435     -1.85913      9.82147         0.004471      0.006117     -0.003920
      0.88026      1.44990      6.78765         0.000472      0.001138      0.034842
      1.44013     -4.93920      9.79992        -0.012247     -0.009426      0.001012
      1.92053     -1.16407      7.49357        -0.000693     -0.009894     -0.011136
      1.94004     -0.37423      4.87094        -0.026948      0.013451      0.002287
     -2.07157      1.07158     12.21301         0.003340      0.004323     -0.000438
     -5.85323     -1.31442      7.24071        -0.001968      0.005418     -0.000843
     -1.76763      5.91155      7.22792        -0.007466     -0.012733      0.012352
     -0.58907     -5.66899      8.17208         0.000333     -0.012933     -0.009499
      3.69628      0.91292      6.68634        -0.005578      0.003315      0.013309
      4.55515      3.40411      6.98497        -0.000333      0.004739     -0.004642
     -4.61213     -1.82464      8.16209        -0.008304      0.015685      0.007254
     -1.87491     -0.24664      8.20086        -0.005130      0.004465      0.000533
     -1.86776     -0.30546     11.36557        -0.003817      0.003618      0.002313
     -0.67599      5.04252      6.40110        -0.005944      0.009311      0.001003
     -0.59670      1.95690      6.48599         0.008287     -0.008706      0.008873
     -0.54787      1.96824      3.33465         0.007467     -0.000166     -0.002841
      0.73098     -1.93015      8.21088        -0.003889     -0.000908     -0.006470
      0.76252     -1.93320     11.42995         0.001117      0.007473     -0.007720
      0.87459     -4.99917      8.28681        -0.008811     -0.006163     -0.002780
      2.08277      0.25177      3.40523        -0.014630     -0.000518     -0.004727
      4.92399      1.88156      6.47583        -0.009130      0.002508      0.005734
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51981873 eV

  ML energy  without entropy=     -320.51981873  ML energy(sigma->0) =     -320.51981873

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.05129132 E(eV): -.32051982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      645  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41662   -12.54346   -14.43042     1.47889    -1.37411    -0.43527
  in kB     -26.71689   -24.97815   -28.73570     2.94496    -2.73630    -0.86677
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.717     -24.978     -28.736       2.945      -2.736      -0.867
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12294      0.25477      6.51068        -0.008007      0.004046      0.009280
      0.31652     -4.04376      4.78064         0.021255     -0.012201     -0.006587
      1.11051     -2.88733      4.75080         0.050452     -0.034049     -0.014403
      0.44745     -2.02880      4.97573         0.018379     -0.001138     -0.013558
     -2.41566      4.13088      8.64702         0.019080     -0.017571     -0.002066
      1.86897     -2.92350      5.55205         0.007165     -0.007584      0.001571
     -5.03541     -1.72153      9.73060        -0.005973      0.023644      0.002773
     -4.21195     -3.36221      7.81393        -0.005133      0.006340      0.017633
     -3.34647     -0.85034      7.87793        -0.002798      0.004328     -0.002058
     -1.75757      0.12937      9.79271        -0.006573      0.001117      0.000912
     -1.73617      1.36131      2.42333        -0.002552      0.007599      0.002478
     -1.73312      1.13833      7.35823        -0.004753      0.006167      0.004235
     -0.99168      1.85573      4.89785         0.024184     -0.024676      0.002151
     -0.80979      3.52075      6.95074         0.000247     -0.000176     -0.015124
     -0.74705     -1.33957      7.77970        -0.001589      0.004558      0.001510
     -0.52513     -1.04419     11.89614        -0.001660      0.000831     -0.003684
     -4.37287      1.95406      9.66955        -0.002449      0.008352     -0.002747
      0.73549     -3.49011      7.67415        -0.008815     -0.002499      0.003278
      0.83932      5.57774      6.66969        -0.004473      0.005646      0.006431
      0.78447      1.12428      2.99261         0.003508      0.007474     -0.026418
      0.88439     -1.85908      9.82144         0.004460      0.006099     -0.003904
      0.88026      1.44991      6.78792         0.000456      0.001083      0.034717
      1.44003     -4.93928      9.79993        -0.012121     -0.009350      0.001027
      1.92052     -1.16414      7.49349        -0.000684     -0.009920     -0.011125
      1.93983     -0.37413      4.87096        -0.026993      0.013366      0.002268
     -2.07154      1.07162     12.21300         0.003293      0.004316     -0.000425
     -5.85325     -1.31437      7.24070        -0.001979      0.005366     -0.000844
     -1.76769      5.91145      7.22802        -0.007421     -0.012656      0.012285
     -0.58907     -5.66909      8.17200         0.000339     -0.012932     -0.009292
      3.69624      0.91295      6.68645        -0.005567      0.003260      0.013136
      4.55515      3.40415      6.98493        -0.000401      0.004706     -0.004637
     -4.61217     -1.82457      8.16212        -0.008278      0.015612      0.007196
     -1.87494     -0.24662      8.20087        -0.005138      0.004481      0.000528
     -1.86777     -0.30545     11.36558        -0.003834      0.003640      0.002298
     -0.67602      5.04256      6.40110        -0.005919      0.009305      0.000955
     -0.59666      1.95686      6.48603         0.008265     -0.008703      0.008826
     -0.54784      1.96824      3.33464         0.007401     -0.000200     -0.002817
      0.73096     -1.93015      8.21085        -0.003896     -0.000922     -0.006436
      0.76252     -1.93317     11.42992         0.001065      0.007425     -0.007693
      0.87455     -4.99920      8.28679        -0.008790     -0.006145     -0.002682
      2.08270      0.25177      3.40521        -0.014628     -0.000527     -0.004684
      4.92394      1.88158      6.47585        -0.009123      0.002487      0.005695
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.51998682 eV

  ML energy  without entropy=     -320.51998682  ML energy(sigma->0) =     -320.51998682

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.05310450 E(eV): -.32051999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      646  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41534   -12.54442   -14.43051     1.47720    -1.37390    -0.43646
  in kB     -26.71435   -24.98006   -28.73589     2.94160    -2.73588    -0.86914
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.714     -24.980     -28.736       2.942      -2.736      -0.869
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12290      0.25479      6.51073        -0.008014      0.003951      0.009199
      0.31674     -4.04389      4.78057         0.021288     -0.012056     -0.006536
      1.11104     -2.88769      4.75065         0.050533     -0.033956     -0.014304
      0.44821     -2.02885      4.97516         0.018428     -0.001106     -0.013508
     -2.41487      4.13015      8.64694         0.019083     -0.017551     -0.002044
      1.86926     -2.92382      5.55211         0.007199     -0.007588      0.001578
     -5.03546     -1.72134      9.73062        -0.005946      0.023586      0.002744
     -4.21199     -3.36216      7.81407        -0.005139      0.006297      0.017584
     -3.34649     -0.85030      7.87791        -0.002782      0.004291     -0.002088
     -1.75763      0.12938      9.79271        -0.006591      0.001144      0.000907
     -1.73619      1.36137      2.42335        -0.002599      0.007559      0.002517
     -1.73315      1.13838      7.35826        -0.004746      0.006172      0.004233
     -0.99149      1.85554      4.89786         0.024092     -0.024627      0.002148
     -0.80978      3.52075      6.95062         0.000284     -0.000172     -0.015116
     -0.74706     -1.33953      7.77971        -0.001573      0.004584      0.001520
     -0.52515     -1.04419     11.89611        -0.001666      0.000848     -0.003685
     -4.37289      1.95413      9.66953        -0.002421      0.008572     -0.002792
      0.73542     -3.49013      7.67417        -0.008872     -0.002508      0.003295
      0.83929      5.57779      6.66974        -0.004458      0.005632      0.006399
      0.78450      1.12434      2.99240         0.003486      0.007455     -0.026341
      0.88442     -1.85903      9.82141         0.004448      0.006080     -0.003888
      0.88027      1.44992      6.78820         0.000440      0.001029      0.034593
      1.43993     -4.93935      9.79994        -0.011997     -0.009275      0.001042
      1.92051     -1.16422      7.49340        -0.000675     -0.009945     -0.011113
      1.93962     -0.37402      4.87098        -0.027039      0.013281      0.002250
     -2.07152      1.07165     12.21300         0.003246      0.004308     -0.000412
     -5.85326     -1.31433      7.24069        -0.001990      0.005315     -0.000844
     -1.76775      5.91135      7.22811        -0.007377     -0.012580      0.012218
     -0.58906     -5.66919      8.17193         0.000346     -0.012931     -0.009086
      3.69619      0.91298      6.68655        -0.005557      0.003206      0.012963
      4.55515      3.40419      6.98489        -0.000469      0.004674     -0.004633
     -4.61220     -1.82450      8.16215        -0.008251      0.015539      0.007138
     -1.87496     -0.24660      8.20087        -0.005145      0.004497      0.000523
     -1.86779     -0.30543     11.36559        -0.003851      0.003662      0.002284
     -0.67604      5.04260      6.40110        -0.005894      0.009300      0.000907
     -0.59663      1.95682      6.48607         0.008244     -0.008700      0.008779
     -0.54780      1.96824      3.33462         0.007335     -0.000235     -0.002793
      0.73094     -1.93015      8.21082        -0.003902     -0.000935     -0.006404
      0.76253     -1.93313     11.42988         0.001012      0.007377     -0.007666
      0.87451     -4.99923      8.28678        -0.008769     -0.006127     -0.002585
      2.08264      0.25177      3.40519        -0.014626     -0.000536     -0.004641
      4.92390      1.88159      6.47588        -0.009117      0.002466      0.005657
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52015457 eV

  ML energy  without entropy=     -320.52015457  ML energy(sigma->0) =     -320.52015457

      MLFF:  cpu time      0.0102: real time      0.0203
     LOOP+:  cpu time      0.0102: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.05491754 E(eV): -.32052015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      647  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41408   -12.54537   -14.43060     1.47552    -1.37369    -0.43765
  in kB     -26.71183   -24.98196   -28.73607     2.93825    -2.73547    -0.87150
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.712     -24.982     -28.736       2.938      -2.735      -0.872
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12286      0.25481      6.51077        -0.008021      0.003857      0.009118
      0.31696     -4.04402      4.78050         0.021321     -0.011912     -0.006485
      1.11156     -2.88805      4.75049         0.050614     -0.033866     -0.014205
      0.44898     -2.02890      4.97459         0.018477     -0.001074     -0.013459
     -2.41407      4.12941      8.64685         0.019086     -0.017531     -0.002022
      1.86956     -2.92414      5.55218         0.007234     -0.007592      0.001585
     -5.03551     -1.72115      9.73064        -0.005919      0.023528      0.002715
     -4.21203     -3.36211      7.81421        -0.005145      0.006253      0.017536
     -3.34652     -0.85027      7.87790        -0.002765      0.004253     -0.002118
     -1.75768      0.12939      9.79272        -0.006608      0.001170      0.000902
     -1.73621      1.36143      2.42337        -0.002646      0.007518      0.002556
     -1.73319      1.13843      7.35830        -0.004739      0.006178      0.004230
     -0.99130      1.85534      4.89788         0.024001     -0.024578      0.002144
     -0.80978      3.52075      6.95050         0.000321     -0.000168     -0.015107
     -0.74707     -1.33950      7.77972        -0.001556      0.004610      0.001530
     -0.52516     -1.04418     11.89608        -0.001673      0.000865     -0.003686
     -4.37291      1.95419      9.66951        -0.002394      0.008791     -0.002835
      0.73535     -3.49015      7.67420        -0.008928     -0.002517      0.003311
      0.83925      5.57783      6.66979        -0.004442      0.005617      0.006368
      0.78453      1.12440      2.99219         0.003464      0.007436     -0.026264
      0.88446     -1.85899      9.82138         0.004437      0.006062     -0.003872
      0.88027      1.44993      6.78847         0.000425      0.000976      0.034471
      1.43984     -4.93942      9.79995        -0.011873     -0.009200      0.001056
      1.92051     -1.16430      7.49331        -0.000667     -0.009969     -0.011102
      1.93941     -0.37391      4.87100        -0.027085      0.013197      0.002231
     -2.07149      1.07169     12.21300         0.003199      0.004300     -0.000399
     -5.85328     -1.31429      7.24069        -0.002001      0.005265     -0.000845
     -1.76781      5.91125      7.22821        -0.007333     -0.012504      0.012153
     -0.58906     -5.66929      8.17185         0.000352     -0.012929     -0.008882
      3.69615      0.91300      6.68666        -0.005546      0.003152      0.012792
      4.55515      3.40422      6.98486        -0.000537      0.004642     -0.004629
     -4.61224     -1.82443      8.16219        -0.008225      0.015467      0.007080
     -1.87498     -0.24658      8.20087        -0.005153      0.004512      0.000518
     -1.86781     -0.30541     11.36560        -0.003867      0.003683      0.002270
     -0.67607      5.04264      6.40111        -0.005868      0.009295      0.000860
     -0.59659      1.95678      6.48611         0.008222     -0.008696      0.008733
     -0.54777      1.96824      3.33461         0.007269     -0.000269     -0.002770
      0.73093     -1.93016      8.21079        -0.003909     -0.000948     -0.006371
      0.76253     -1.93310     11.42985         0.000960      0.007330     -0.007640
      0.87447     -4.99926      8.28677        -0.008747     -0.006108     -0.002489
      2.08257      0.25177      3.40517        -0.014623     -0.000544     -0.004598
      4.92386      1.88160      6.47590        -0.009111      0.002446      0.005618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52032197 eV

  ML energy  without entropy=     -320.52032197  ML energy(sigma->0) =     -320.52032197

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.05673045 E(eV): -.32052032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      648  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41283   -12.54633   -14.43071     1.47385    -1.37349    -0.43884
  in kB     -26.70935   -24.98387   -28.73628     2.93493    -2.73507    -0.87387
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.709     -24.984     -28.736       2.935      -2.735      -0.874
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12283      0.25483      6.51081        -0.008028      0.003764      0.009037
      0.31718     -4.04415      4.78043         0.021353     -0.011769     -0.006435
      1.11209     -2.88840      4.75034         0.050695     -0.033777     -0.014106
      0.44975     -2.02895      4.97402         0.018527     -0.001042     -0.013410
     -2.41327      4.12867      8.64676         0.019090     -0.017512     -0.002000
      1.86986     -2.92445      5.55224         0.007270     -0.007595      0.001595
     -5.03555     -1.72097      9.73066        -0.005892      0.023471      0.002686
     -4.21207     -3.36206      7.81435        -0.005152      0.006210      0.017488
     -3.34654     -0.85023      7.87788        -0.002750      0.004215     -0.002150
     -1.75773      0.12940      9.79273        -0.006625      0.001196      0.000897
     -1.73623      1.36149      2.42339        -0.002692      0.007478      0.002595
     -1.73323      1.13848      7.35833        -0.004732      0.006183      0.004227
     -0.99111      1.85515      4.89790         0.023911     -0.024529      0.002141
     -0.80978      3.52075      6.95039         0.000357     -0.000165     -0.015097
     -0.74708     -1.33946      7.77973        -0.001540      0.004636      0.001539
     -0.52517     -1.04417     11.89605        -0.001679      0.000881     -0.003687
     -4.37293      1.95425      9.66949        -0.002368      0.009009     -0.002877
      0.73528     -3.49017      7.67422        -0.008983     -0.002525      0.003326
      0.83922      5.57787      6.66984        -0.004427      0.005602      0.006336
      0.78455      1.12446      2.99198         0.003442      0.007418     -0.026188
      0.88449     -1.85894      9.82135         0.004426      0.006043     -0.003856
      0.88027      1.44994      6.78874         0.000410      0.000924      0.034350
      1.43974     -4.93950      9.79995        -0.011751     -0.009126      0.001070
      1.92050     -1.16438      7.49322        -0.000658     -0.009993     -0.011091
      1.93919     -0.37381      4.87101        -0.027132      0.013113      0.002213
     -2.07146      1.07172     12.21299         0.003153      0.004293     -0.000386
     -5.85330     -1.31424      7.24068        -0.002012      0.005214     -0.000846
     -1.76786      5.91115      7.22831        -0.007288     -0.012429      0.012087
     -0.58906     -5.66939      8.17178         0.000358     -0.012926     -0.008680
      3.69611      0.91303      6.68676        -0.005536      0.003099      0.012622
      4.55515      3.40426      6.98482        -0.000604      0.004610     -0.004624
     -4.61228     -1.82436      8.16222        -0.008200      0.015394      0.007024
     -1.87501     -0.24656      8.20087        -0.005161      0.004528      0.000513
     -1.86782     -0.30540     11.36561        -0.003883      0.003705      0.002255
     -0.67610      5.04268      6.40111        -0.005843      0.009290      0.000814
     -0.59655      1.95675      6.48615         0.008200     -0.008693      0.008688
     -0.54774      1.96824      3.33460         0.007204     -0.000303     -0.002746
      0.73091     -1.93016      8.21076        -0.003915     -0.000960     -0.006339
      0.76254     -1.93307     11.42981         0.000909      0.007283     -0.007613
      0.87443     -4.99928      8.28675        -0.008726     -0.006089     -0.002394
      2.08251      0.25176      3.40515        -0.014621     -0.000552     -0.004556
      4.92382      1.88161      6.47593        -0.009105      0.002425      0.005580
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52048905 eV

  ML energy  without entropy=     -320.52048905  ML energy(sigma->0) =     -320.52048905

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.05854325 E(eV): -.32052049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      649  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41159   -12.54728   -14.43078     1.47220    -1.37328    -0.44001
  in kB     -26.70689   -24.98576   -28.73643     2.93163    -2.73466    -0.87621
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.707     -24.986     -28.736       2.932      -2.735      -0.876
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12279      0.25484      6.51086        -0.008036      0.003672      0.008957
      0.31741     -4.04427      4.78036         0.021385     -0.011628     -0.006384
      1.11262     -2.88876      4.75019         0.050778     -0.033691     -0.014007
      0.45052     -2.02899      4.97345         0.018577     -0.001011     -0.013361
     -2.41247      4.12794      8.64667         0.019094     -0.017494     -0.001978
      1.87016     -2.92477      5.55231         0.007303     -0.007600      0.001601
     -5.03560     -1.72078      9.73069        -0.005865      0.023413      0.002658
     -4.21211     -3.36201      7.81449        -0.005158      0.006168      0.017440
     -3.34656     -0.85020      7.87787        -0.002734      0.004179     -0.002179
     -1.75778      0.12941      9.79274        -0.006642      0.001222      0.000892
     -1.73625      1.36155      2.42341        -0.002738      0.007439      0.002633
     -1.73327      1.13853      7.35836        -0.004725      0.006189      0.004224
     -0.99092      1.85495      4.89791         0.023822     -0.024481      0.002138
     -0.80978      3.52074      6.95027         0.000392     -0.000161     -0.015088
     -0.74710     -1.33942      7.77974        -0.001524      0.004661      0.001548
     -0.52519     -1.04417     11.89602        -0.001684      0.000898     -0.003688
     -4.37295      1.95432      9.66947        -0.002345      0.009225     -0.002919
      0.73521     -3.49019      7.67425        -0.009038     -0.002534      0.003341
      0.83918      5.57792      6.66989        -0.004411      0.005587      0.006305
      0.78458      1.12451      2.99177         0.003420      0.007400     -0.026114
      0.88453     -1.85889      9.82131         0.004415      0.006025     -0.003840
      0.88028      1.44995      6.78902         0.000395      0.000873      0.034230
      1.43965     -4.93957      9.79996        -0.011629     -0.009052      0.001084
      1.92050     -1.16445      7.49314        -0.000650     -0.010015     -0.011079
      1.93898     -0.37370      4.87103        -0.027179      0.013030      0.002195
     -2.07144      1.07175     12.21299         0.003106      0.004286     -0.000374
     -5.85331     -1.31420      7.24067        -0.002023      0.005164     -0.000846
     -1.76792      5.91105      7.22840        -0.007244     -0.012354      0.012023
     -0.58906     -5.66949      8.17171         0.000364     -0.012923     -0.008479
      3.69606      0.91306      6.68686        -0.005526      0.003046      0.012453
      4.55514      3.40430      6.98478        -0.000670      0.004579     -0.004620
     -4.61231     -1.82429      8.16225        -0.008174      0.015323      0.006967
     -1.87503     -0.24654      8.20088        -0.005170      0.004543      0.000508
     -1.86784     -0.30538     11.36562        -0.003900      0.003726      0.002241
     -0.67612      5.04273      6.40112        -0.005818      0.009284      0.000769
     -0.59651      1.95671      6.48619         0.008179     -0.008689      0.008643
     -0.54770      1.96824      3.33458         0.007140     -0.000336     -0.002724
      0.73089     -1.93017      8.21073        -0.003921     -0.000972     -0.006308
      0.76254     -1.93303     11.42978         0.000858      0.007236     -0.007588
      0.87439     -4.99931      8.28674        -0.008705     -0.006070     -0.002301
      2.08244      0.25176      3.40513        -0.014619     -0.000560     -0.004514
      4.92378      1.88162      6.47595        -0.009098      0.002405      0.005542
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52065581 eV

  ML energy  without entropy=     -320.52065581  ML energy(sigma->0) =     -320.52065581

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.06035594 E(eV): -.32052066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      650  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41037   -12.54823   -14.43086     1.47055    -1.37308    -0.44119
  in kB     -26.70446   -24.98765   -28.73658     2.92835    -2.73425    -0.87854
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.704     -24.988     -28.737       2.928      -2.734      -0.879
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12275      0.25486      6.51090        -0.008044      0.003582      0.008878
      0.31763     -4.04440      4.78029         0.021416     -0.011488     -0.006332
      1.11315     -2.88911      4.75004         0.050860     -0.033606     -0.013909
      0.45130     -2.02904      4.97289         0.018627     -0.000979     -0.013313
     -2.41167      4.12720      8.64659         0.019098     -0.017477     -0.001956
      1.87046     -2.92509      5.55238         0.007336     -0.007606      0.001607
     -5.03565     -1.72060      9.73071        -0.005839      0.023355      0.002630
     -4.21215     -3.36196      7.81463        -0.005164      0.006125      0.017392
     -3.34658     -0.85017      7.87785        -0.002717      0.004142     -0.002208
     -1.75783      0.12942      9.79274        -0.006659      0.001247      0.000887
     -1.73627      1.36161      2.42343        -0.002784      0.007399      0.002671
     -1.73330      1.13857      7.35840        -0.004718      0.006194      0.004220
     -0.99073      1.85476      4.89793         0.023733     -0.024433      0.002135
     -0.80978      3.52074      6.95015         0.000426     -0.000157     -0.015078
     -0.74711     -1.33939      7.77976        -0.001508      0.004687      0.001558
     -0.52520     -1.04416     11.89599        -0.001690      0.000914     -0.003690
     -4.37297      1.95439      9.66944        -0.002322      0.009440     -0.002959
      0.73514     -3.49021      7.67428        -0.009091     -0.002542      0.003356
      0.83915      5.57796      6.66994        -0.004396      0.005573      0.006273
      0.78461      1.12457      2.99157         0.003398      0.007382     -0.026040
      0.88456     -1.85884      9.82128         0.004403      0.006007     -0.003825
      0.88028      1.44995      6.78929         0.000380      0.000823      0.034111
      1.43955     -4.93964      9.79997        -0.011508     -0.008979      0.001098
      1.92049     -1.16453      7.49305        -0.000641     -0.010038     -0.011068
      1.93877     -0.37360      4.87105        -0.027227      0.012947      0.002177
     -2.07141      1.07179     12.21299         0.003060      0.004278     -0.000362
     -5.85333     -1.31416      7.24067        -0.002034      0.005114     -0.000847
     -1.76798      5.91096      7.22850        -0.007199     -0.012279      0.011959
     -0.58905     -5.66960      8.17164         0.000370     -0.012919     -0.008279
      3.69602      0.91308      6.68696        -0.005516      0.002993      0.012285
      4.55514      3.40433      6.98475        -0.000736      0.004548     -0.004616
     -4.61235     -1.82422      8.16228        -0.008149      0.015251      0.006912
     -1.87505     -0.24652      8.20088        -0.005178      0.004558      0.000502
     -1.86786     -0.30537     11.36563        -0.003916      0.003747      0.002226
     -0.67615      5.04277      6.40112        -0.005793      0.009278      0.000724
     -0.59648      1.95667      6.48622         0.008157     -0.008685      0.008598
     -0.54767      1.96824      3.33457         0.007076     -0.000370     -0.002701
      0.73087     -1.93017      8.21070        -0.003927     -0.000984     -0.006277
      0.76255     -1.93300     11.42975         0.000807      0.007190     -0.007562
      0.87436     -4.99934      8.28673        -0.008684     -0.006051     -0.002208
      2.08238      0.25176      3.40511        -0.014617     -0.000567     -0.004472
      4.92374      1.88163      6.47598        -0.009092      0.002385      0.005503
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52082225 eV

  ML energy  without entropy=     -320.52082225  ML energy(sigma->0) =     -320.52082225

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.06216854 E(eV): -.32052082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      651  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40917   -12.54918   -14.43092     1.46892    -1.37288    -0.44235
  in kB     -26.70206   -24.98954   -28.73670     2.92510    -2.73385    -0.88087
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.702     -24.989     -28.737       2.925      -2.734      -0.881
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12272      0.25488      6.51094        -0.008052      0.003493      0.008798
      0.31785     -4.04452      4.78023         0.021446     -0.011349     -0.006281
      1.11368     -2.88947      4.74990         0.050943     -0.033524     -0.013811
      0.45207     -2.02908      4.97233         0.018678     -0.000948     -0.013265
     -2.41087      4.12647      8.64650         0.019103     -0.017460     -0.001935
      1.87077     -2.92541      5.55244         0.007370     -0.007612      0.001613
     -5.03569     -1.72041      9.73073        -0.005812      0.023298      0.002603
     -4.21219     -3.36191      7.81476        -0.005171      0.006083      0.017344
     -3.34660     -0.85013      7.87783        -0.002701      0.004106     -0.002236
     -1.75788      0.12943      9.79275        -0.006676      0.001273      0.000882
     -1.73629      1.36167      2.42345        -0.002830      0.007360      0.002709
     -1.73334      1.13862      7.35843        -0.004712      0.006199      0.004217
     -0.99054      1.85457      4.89795         0.023646     -0.024385      0.002132
     -0.80977      3.52074      6.95003         0.000460     -0.000154     -0.015068
     -0.74712     -1.33935      7.77977        -0.001492      0.004712      0.001566
     -0.52521     -1.04415     11.89596        -0.001696      0.000931     -0.003691
     -4.37299      1.95446      9.66942        -0.002301      0.009654     -0.002999
      0.73507     -3.49023      7.67430        -0.009143     -0.002550      0.003371
      0.83911      5.57801      6.66999        -0.004380      0.005558      0.006243
      0.78464      1.12463      2.99136         0.003377      0.007364     -0.025966
      0.88460     -1.85879      9.82125         0.004392      0.005988     -0.003810
      0.88028      1.44996      6.78956         0.000365      0.000773      0.033994
      1.43946     -4.93972      9.79998        -0.011388     -0.008906      0.001111
      1.92049     -1.16461      7.49296        -0.000633     -0.010059     -0.011057
      1.93855     -0.37350      4.87107        -0.027275      0.012865      0.002159
     -2.07139      1.07182     12.21298         0.003015      0.004271     -0.000350
     -5.85334     -1.31412      7.24066        -0.002044      0.005065     -0.000847
     -1.76804      5.91086      7.22859        -0.007155     -0.012205      0.011896
     -0.58905     -5.66970      8.17157         0.000375     -0.012915     -0.008081
      3.69597      0.91311      6.68706        -0.005506      0.002941      0.012118
      4.55513      3.40437      6.98471        -0.000802      0.004516     -0.004612
     -4.61239     -1.82415      8.16231        -0.008124      0.015180      0.006857
     -1.87508     -0.24650      8.20088        -0.005186      0.004572      0.000497
     -1.86788     -0.30535     11.36564        -0.003931      0.003767      0.002212
     -0.67618      5.04281      6.40113        -0.005768      0.009273      0.000679
     -0.59644      1.95663      6.48626         0.008136     -0.008681      0.008554
     -0.54764      1.96824      3.33456         0.007013     -0.000403     -0.002679
      0.73086     -1.93017      8.21068        -0.003933     -0.000995     -0.006246
      0.76255     -1.93297     11.42971         0.000757      0.007144     -0.007537
      0.87432     -4.99937      8.28672        -0.008664     -0.006032     -0.002116
      2.08231      0.25176      3.40509        -0.014615     -0.000574     -0.004431
      4.92370      1.88164      6.47601        -0.009086      0.002365      0.005465
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52098838 eV

  ML energy  without entropy=     -320.52098838  ML energy(sigma->0) =     -320.52098838

      MLFF:  cpu time      0.0121: real time      0.0124
     LOOP+:  cpu time      0.0121: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.06398105 E(eV): -.32052099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      652  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40797   -12.55013   -14.43097     1.46729    -1.37267    -0.44352
  in kB     -26.69967   -24.99143   -28.73681     2.92186    -2.73344    -0.88319
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.700     -24.991     -28.737       2.922      -2.733      -0.883
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12268      0.25490      6.51098        -0.008061      0.003405      0.008719
      0.31808     -4.04465      4.78016         0.021476     -0.011211     -0.006230
      1.11421     -2.88982      4.74975         0.051027     -0.033444     -0.013715
      0.45285     -2.02913      4.97176         0.018729     -0.000917     -0.013218
     -2.41007      4.12573      8.64642         0.019108     -0.017444     -0.001913
      1.87107     -2.92573      5.55251         0.007404     -0.007618      0.001620
     -5.03574     -1.72023      9.73075        -0.005787      0.023240      0.002576
     -4.21223     -3.36187      7.81490        -0.005177      0.006041      0.017296
     -3.34663     -0.85010      7.87782        -0.002686      0.004070     -0.002264
     -1.75794      0.12943      9.79276        -0.006693      0.001298      0.000876
     -1.73632      1.36173      2.42347        -0.002875      0.007321      0.002746
     -1.73338      1.13867      7.35846        -0.004705      0.006204      0.004213
     -0.99036      1.85437      4.89796         0.023560     -0.024337      0.002129
     -0.80977      3.52074      6.94991         0.000494     -0.000150     -0.015057
     -0.74713     -1.33932      7.77978        -0.001476      0.004737      0.001575
     -0.52523     -1.04415     11.89593        -0.001701      0.000947     -0.003692
     -4.37301      1.95453      9.66940        -0.002281      0.009867     -0.003038
      0.73500     -3.49025      7.67433        -0.009195     -0.002557      0.003385
      0.83908      5.57805      6.67004        -0.004365      0.005542      0.006212
      0.78466      1.12469      2.99116         0.003355      0.007346     -0.025894
      0.88463     -1.85875      9.82122         0.004381      0.005970     -0.003795
      0.88029      1.44997      6.78983         0.000351      0.000725      0.033877
      1.43937     -4.93979      9.79999        -0.011269     -0.008833      0.001124
      1.92048     -1.16469      7.49288        -0.000625     -0.010080     -0.011046
      1.93834     -0.37339      4.87108        -0.027324      0.012784      0.002141
     -2.07136      1.07186     12.21298         0.002969      0.004264     -0.000339
     -5.85336     -1.31408      7.24065        -0.002055      0.005016     -0.000848
     -1.76809      5.91076      7.22869        -0.007111     -0.012131      0.011834
     -0.58905     -5.66980      8.17150         0.000380     -0.012911     -0.007885
      3.69593      0.91313      6.68716        -0.005497      0.002889      0.011952
      4.55513      3.40441      6.98467        -0.000867      0.004485     -0.004608
     -4.61243     -1.82408      8.16235        -0.008100      0.015109      0.006802
     -1.87510     -0.24648      8.20088        -0.005194      0.004587      0.000491
     -1.86789     -0.30533     11.36565        -0.003947      0.003788      0.002198
     -0.67620      5.04285      6.40113        -0.005743      0.009267      0.000636
     -0.59640      1.95659      6.48630         0.008114     -0.008677      0.008511
     -0.54761      1.96824      3.33455         0.006951     -0.000436     -0.002657
      0.73084     -1.93018      8.21065        -0.003939     -0.001006     -0.006216
      0.76256     -1.93293     11.42968         0.000708      0.007098     -0.007512
      0.87428     -4.99939      8.28671        -0.008643     -0.006012     -0.002025
      2.08225      0.25175      3.40507        -0.014613     -0.000581     -0.004390
      4.92366      1.88165      6.47603        -0.009080      0.002345      0.005427
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52115422 eV

  ML energy  without entropy=     -320.52115422  ML energy(sigma->0) =     -320.52115422

      MLFF:  cpu time      0.0101: real time      0.0163
     LOOP+:  cpu time      0.0101: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.06579349 E(eV): -.32052115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      653  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40679   -12.55107   -14.43103     1.46568    -1.37247    -0.44467
  in kB     -26.69732   -24.99331   -28.73692     2.91865    -2.73304    -0.88548
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.697     -24.993     -28.737       2.919      -2.733      -0.886
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12264      0.25491      6.51103        -0.008070      0.003318      0.008641
      0.31830     -4.04477      4.78009         0.021505     -0.011075     -0.006179
      1.11474     -2.89017      4.74960         0.051109     -0.033365     -0.013619
      0.45363     -2.02917      4.97120         0.018780     -0.000886     -0.013171
     -2.40926      4.12500      8.64634         0.019114     -0.017429     -0.001891
      1.87138     -2.92605      5.55258         0.007438     -0.007626      0.001628
     -5.03579     -1.72004      9.73077        -0.005760      0.023183      0.002549
     -4.21227     -3.36182      7.81504        -0.005183      0.006000      0.017249
     -3.34665     -0.85007      7.87780        -0.002670      0.004034     -0.002291
     -1.75799      0.12944      9.79276        -0.006709      0.001323      0.000871
     -1.73634      1.36179      2.42349        -0.002919      0.007283      0.002783
     -1.73342      1.13872      7.35850        -0.004699      0.006208      0.004210
     -0.99017      1.85418      4.89798         0.023475     -0.024289      0.002126
     -0.80977      3.52074      6.94979         0.000526     -0.000146     -0.015046
     -0.74715     -1.33928      7.77979        -0.001460      0.004761      0.001584
     -0.52524     -1.04414     11.89590        -0.001706      0.000963     -0.003694
     -4.37302      1.95460      9.66938        -0.002263      0.010079     -0.003075
      0.73493     -3.49027      7.67435        -0.009246     -0.002564      0.003399
      0.83904      5.57809      6.67009        -0.004349      0.005527      0.006181
      0.78469      1.12475      2.99095         0.003334      0.007329     -0.025823
      0.88467     -1.85870      9.82119         0.004369      0.005952     -0.003780
      0.88029      1.44998      6.79010         0.000336      0.000677      0.033762
      1.43928     -4.93986      9.79999        -0.011151     -0.008761      0.001137
      1.92048     -1.16477      7.49279        -0.000617     -0.010101     -0.011035
      1.93813     -0.37329      4.87110        -0.027374      0.012703      0.002123
     -2.07134      1.07189     12.21298         0.002924      0.004256     -0.000327
     -5.85337     -1.31404      7.24065        -0.002066      0.004967     -0.000848
     -1.76815      5.91066      7.22878        -0.007066     -0.012058      0.011772
     -0.58904     -5.66990      8.17143         0.000385     -0.012906     -0.007689
      3.69589      0.91315      6.68726        -0.005487      0.002838      0.011786
      4.55512      3.40444      6.98464        -0.000931      0.004455     -0.004604
     -4.61246     -1.82401      8.16238        -0.008076      0.015039      0.006748
     -1.87512     -0.24646      8.20088        -0.005203      0.004601      0.000486
     -1.86791     -0.30532     11.36566        -0.003962      0.003808      0.002183
     -0.67623      5.04289      6.40113        -0.005719      0.009261      0.000593
     -0.59637      1.95655      6.48634         0.008093     -0.008672      0.008468
     -0.54757      1.96823      3.33454         0.006889     -0.000469     -0.002636
      0.73082     -1.93018      8.21062        -0.003944     -0.001016     -0.006186
      0.76256     -1.93290     11.42964         0.000658      0.007052     -0.007488
      0.87424     -4.99942      8.28670        -0.008623     -0.005992     -0.001935
      2.08218      0.25175      3.40505        -0.014611     -0.000587     -0.004349
      4.92362      1.88166      6.47605        -0.009073      0.002325      0.005389
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52131978 eV

  ML energy  without entropy=     -320.52131978  ML energy(sigma->0) =     -320.52131978

      MLFF:  cpu time      0.0118: real time      0.0123
     LOOP+:  cpu time      0.0118: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.06760587 E(eV): -.32052132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      654  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40562   -12.55202   -14.43107     1.46407    -1.37227    -0.44582
  in kB     -26.69500   -24.99519   -28.73701     2.91545    -2.73264    -0.88777
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.695     -24.995     -28.737       2.915      -2.733      -0.888
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12260      0.25493      6.51107        -0.008079      0.003233      0.008563
      0.31853     -4.04489      4.78003         0.021534     -0.010941     -0.006128
      1.11528     -2.89052      4.74946         0.051191     -0.033289     -0.013524
      0.45441     -2.02921      4.97065         0.018832     -0.000856     -0.013124
     -2.40846      4.12427      8.64626         0.019120     -0.017414     -0.001870
      1.87169     -2.92637      5.55264         0.007473     -0.007633      0.001636
     -5.03583     -1.71986      9.73079        -0.005734      0.023126      0.002523
     -4.21231     -3.36177      7.81518        -0.005189      0.005959      0.017202
     -3.34667     -0.85003      7.87778        -0.002655      0.003998     -0.002318
     -1.75804      0.12945      9.79277        -0.006725      0.001347      0.000866
     -1.73636      1.36185      2.42351        -0.002964      0.007245      0.002820
     -1.73345      1.13877      7.35853        -0.004693      0.006213      0.004206
     -0.98998      1.85399      4.89800         0.023391     -0.024242      0.002123
     -0.80976      3.52074      6.94967         0.000558     -0.000143     -0.015035
     -0.74716     -1.33924      7.77981        -0.001445      0.004786      0.001592
     -0.52525     -1.04413     11.89588        -0.001711      0.000980     -0.003696
     -4.37304      1.95468      9.66935        -0.002246      0.010289     -0.003112
      0.73486     -3.49029      7.67438        -0.009296     -0.002571      0.003412
      0.83901      5.57814      6.67014        -0.004333      0.005512      0.006151
      0.78472      1.12481      2.99075         0.003313      0.007312     -0.025752
      0.88470     -1.85865      9.82116         0.004358      0.005934     -0.003766
      0.88029      1.44998      6.79036         0.000322      0.000630      0.033649
      1.43919     -4.93993      9.80000        -0.011034     -0.008689      0.001150
      1.92047     -1.16485      7.49270        -0.000609     -0.010120     -0.011023
      1.93791     -0.37319      4.87112        -0.027424      0.012622      0.002105
     -2.07132      1.07192     12.21297         0.002879      0.004249     -0.000316
     -5.85339     -1.31400      7.24064        -0.002076      0.004918     -0.000849
     -1.76821      5.91057      7.22888        -0.007022     -0.011985      0.011710
     -0.58904     -5.67000      8.17137         0.000389     -0.012901     -0.007496
      3.69584      0.91318      6.68736        -0.005477      0.002787      0.011622
      4.55512      3.40448      6.98460        -0.000996      0.004424     -0.004600
     -4.61250     -1.82395      8.16241        -0.008052      0.014968      0.006694
     -1.87514     -0.24644      8.20089        -0.005211      0.004615      0.000480
     -1.86793     -0.30530     11.36567        -0.003977      0.003828      0.002169
     -0.67625      5.04293      6.40114        -0.005694      0.009255      0.000550
     -0.59633      1.95651      6.48638         0.008072     -0.008668      0.008426
     -0.54754      1.96823      3.33452         0.006827     -0.000501     -0.002615
      0.73080     -1.93019      8.21059        -0.003950     -0.001026     -0.006157
      0.76256     -1.93287     11.42961         0.000610      0.007007     -0.007464
      0.87420     -4.99945      8.28669        -0.008602     -0.005972     -0.001846
      2.08212      0.25175      3.40503        -0.014609     -0.000593     -0.004308
      4.92358      1.88168      6.47608        -0.009067      0.002305      0.005351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52148505 eV

  ML energy  without entropy=     -320.52148505  ML energy(sigma->0) =     -320.52148505

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.06941821 E(eV): -.32052149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      655  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40446   -12.55294   -14.43111     1.46249    -1.37206    -0.44696
  in kB     -26.69269   -24.99704   -28.73709     2.91230    -2.73223    -0.89004
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.693     -24.997     -28.737       2.912      -2.732      -0.890
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12257      0.25495      6.51111        -0.008088      0.003149      0.008485
      0.31875     -4.04500      4.77996         0.021562     -0.010807     -0.006077
      1.11581     -2.89088      4.74931         0.051274     -0.033214     -0.013429
      0.45520     -2.02925      4.97009         0.018884     -0.000825     -0.013078
     -2.40766      4.12353      8.64618         0.019128     -0.017398     -0.001847
      1.87200     -2.92669      5.55271         0.007507     -0.007641      0.001644
     -5.03588     -1.71968      9.73081        -0.005708      0.023069      0.002496
     -4.21235     -3.36172      7.81531        -0.005195      0.005918      0.017154
     -3.34669     -0.85000      7.87776        -0.002640      0.003963     -0.002345
     -1.75809      0.12946      9.79278        -0.006741      0.001372      0.000861
     -1.73638      1.36190      2.42353        -0.003008      0.007207      0.002856
     -1.73349      1.13882      7.35856        -0.004687      0.006217      0.004202
     -0.98980      1.85380      4.89801         0.023308     -0.024195      0.002120
     -0.80976      3.52074      6.94956         0.000590     -0.000139     -0.015024
     -0.74717     -1.33920      7.77982        -0.001429      0.004810      0.001600
     -0.52527     -1.04413     11.89585        -0.001716      0.000996     -0.003697
     -4.37306      1.95476      9.66933        -0.002231      0.010498     -0.003148
      0.73479     -3.49031      7.67441        -0.009345     -0.002578      0.003426
      0.83897      5.57818      6.67019        -0.004317      0.005497      0.006121
      0.78474      1.12486      2.99054         0.003293      0.007295     -0.025682
      0.88474     -1.85861      9.82113         0.004347      0.005916     -0.003752
      0.88030      1.44999      6.79063         0.000308      0.000584      0.033536
      1.43910     -4.94000      9.80001        -0.010918     -0.008618      0.001162
      1.92047     -1.16493      7.49261        -0.000602     -0.010139     -0.011012
      1.93770     -0.37309      4.87113        -0.027474      0.012542      0.002088
     -2.07129      1.07196     12.21297         0.002835      0.004242     -0.000305
     -5.85341     -1.31396      7.24063        -0.002087      0.004870     -0.000849
     -1.76826      5.91047      7.22897        -0.006978     -0.011912      0.011650
     -0.58904     -5.67010      8.17131         0.000394     -0.012895     -0.007303
      3.69580      0.91320      6.68745        -0.005468      0.002736      0.011459
      4.55511      3.40451      6.98456        -0.001059      0.004394     -0.004596
     -4.61253     -1.82388      8.16244        -0.008028      0.014899      0.006641
     -1.87517     -0.24642      8.20089        -0.005219      0.004629      0.000474
     -1.86795     -0.30528     11.36568        -0.003992      0.003847      0.002154
     -0.67628      5.04298      6.40114        -0.005669      0.009250      0.000508
     -0.59629      1.95647      6.48642         0.008051     -0.008663      0.008384
     -0.54751      1.96823      3.33451         0.006767     -0.000533     -0.002594
      0.73079     -1.93019      8.21056        -0.003955     -0.001035     -0.006128
      0.76257     -1.93284     11.42958         0.000559      0.006960     -0.007441
      0.87416     -4.99947      8.28668        -0.008582     -0.005952     -0.001758
      2.08205      0.25175      3.40501        -0.014607     -0.000598     -0.004267
      4.92354      1.88169      6.47610        -0.009061      0.002286      0.005314
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52165005 eV

  ML energy  without entropy=     -320.52165005  ML energy(sigma->0) =     -320.52165005

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.07123050 E(eV): -.32052165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      656  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40332   -12.55388   -14.43115     1.46091    -1.37186    -0.44810
  in kB     -26.69042   -24.99891   -28.73716     2.90915    -2.73183    -0.89231
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.690     -24.999     -28.737       2.909      -2.732      -0.892
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12253      0.25496      6.51115        -0.008097      0.003066      0.008408
      0.31898     -4.04512      4.77990         0.021590     -0.010675     -0.006027
      1.11635     -2.89123      4.74917         0.051358     -0.033142     -0.013335
      0.45599     -2.02928      4.96954         0.018936     -0.000795     -0.013032
     -2.40686      4.12280      8.64610         0.019134     -0.017386     -0.001826
      1.87231     -2.92701      5.55278         0.007541     -0.007650      0.001651
     -5.03592     -1.71949      9.73083        -0.005682      0.023012      0.002470
     -4.21239     -3.36167      7.81545        -0.005201      0.005877      0.017108
     -3.34671     -0.84997      7.87774        -0.002625      0.003928     -0.002371
     -1.75815      0.12948      9.79278        -0.006757      0.001396      0.000855
     -1.73640      1.36196      2.42355        -0.003052      0.007169      0.002892
     -1.73353      1.13887      7.35860        -0.004681      0.006222      0.004197
     -0.98961      1.85361      4.89803         0.023226     -0.024148      0.002117
     -0.80976      3.52074      6.94944         0.000621     -0.000136     -0.015012
     -0.74718     -1.33917      7.77983        -0.001414      0.004834      0.001608
     -0.52528     -1.04412     11.89582        -0.001721      0.001012     -0.003699
     -4.37308      1.95483      9.66930        -0.002216      0.010706     -0.003183
      0.73471     -3.49033      7.67443        -0.009394     -0.002584      0.003439
      0.83894      5.57823      6.67024        -0.004302      0.005481      0.006091
      0.78477      1.12492      2.99034         0.003272      0.007278     -0.025613
      0.88477     -1.85856      9.82110         0.004336      0.005899     -0.003737
      0.88030      1.44999      6.79090         0.000294      0.000539      0.033424
      1.43901     -4.94007      9.80002        -0.010803     -0.008547      0.001175
      1.92046     -1.16501      7.49253        -0.000594     -0.010158     -0.011001
      1.93748     -0.37299      4.87115        -0.027526      0.012462      0.002070
     -2.07127      1.07199     12.21297         0.002790      0.004235     -0.000294
     -5.85342     -1.31392      7.24063        -0.002097      0.004822     -0.000849
     -1.76832      5.91038      7.22906        -0.006933     -0.011840      0.011590
     -0.58904     -5.67021      8.17125         0.000398     -0.012889     -0.007112
      3.69576      0.91322      6.68754        -0.005458      0.002686      0.011297
      4.55510      3.40455      6.98453        -0.001122      0.004364     -0.004593
     -4.61257     -1.82381      8.16247        -0.008004      0.014829      0.006589
     -1.87519     -0.24640      8.20089        -0.005227      0.004643      0.000468
     -1.86796     -0.30526     11.36569        -0.004006      0.003867      0.002140
     -0.67631      5.04302      6.40114        -0.005645      0.009244      0.000467
     -0.59626      1.95643      6.48646         0.008029     -0.008658      0.008342
     -0.54748      1.96823      3.33450         0.006706     -0.000565     -0.002573
      0.73077     -1.93020      8.21054        -0.003961     -0.001044     -0.006100
      0.76257     -1.93281     11.42954         0.000512      0.006915     -0.007418
      0.87412     -4.99950      8.28667        -0.008562     -0.005932     -0.001671
      2.08198      0.25174      3.40499        -0.014606     -0.000604     -0.004227
      4.92350      1.88170      6.47613        -0.009054      0.002267      0.005276
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52181479 eV

  ML energy  without entropy=     -320.52181479  ML energy(sigma->0) =     -320.52181479

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.07304276 E(eV): -.32052181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      657  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40220   -12.55482   -14.43118     1.45933    -1.37167    -0.44923
  in kB     -26.68818   -25.00078   -28.73722     2.90601    -2.73144    -0.89456
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.688     -25.001     -28.737       2.906      -2.731      -0.895
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12249      0.25498      6.51119        -0.008107      0.002984      0.008331
      0.31920     -4.04524      4.77983         0.021617     -0.010543     -0.005976
      1.11688     -2.89158      4.74903         0.051442     -0.033071     -0.013241
      0.45678     -2.02932      4.96899         0.018989     -0.000765     -0.012987
     -2.40606      4.12207      8.64602         0.019141     -0.017373     -0.001805
      1.87262     -2.92733      5.55285         0.007574     -0.007659      0.001659
     -5.03597     -1.71931      9.73085        -0.005656      0.022955      0.002445
     -4.21243     -3.36163      7.81558        -0.005207      0.005837      0.017061
     -3.34673     -0.84994      7.87773        -0.002610      0.003893     -0.002397
     -1.75820      0.12949      9.79279        -0.006773      0.001420      0.000850
     -1.73643      1.36202      2.42358        -0.003096      0.007132      0.002928
     -1.73356      1.13892      7.35863        -0.004676      0.006226      0.004193
     -0.98943      1.85342      4.89805         0.023144     -0.024101      0.002114
     -0.80975      3.52073      6.94932         0.000651     -0.000132     -0.015000
     -0.74719     -1.33913      7.77984        -0.001399      0.004858      0.001615
     -0.52529     -1.04411     11.89579        -0.001726      0.001028     -0.003701
     -4.37310      1.95492      9.66928        -0.002204      0.010913     -0.003217
      0.73464     -3.49035      7.67446        -0.009442     -0.002591      0.003451
      0.83890      5.57827      6.67029        -0.004286      0.005466      0.006061
      0.78480      1.12498      2.99014         0.003252      0.007262     -0.025545
      0.88481     -1.85851      9.82107         0.004325      0.005881     -0.003724
      0.88030      1.45000      6.79116         0.000280      0.000494      0.033314
      1.43892     -4.94014      9.80003        -0.010688     -0.008477      0.001187
      1.92046     -1.16509      7.49244        -0.000587     -0.010175     -0.010990
      1.93727     -0.37289      4.87117        -0.027577      0.012383      0.002053
     -2.07125      1.07202     12.21297         0.002746      0.004228     -0.000284
     -5.85344     -1.31388      7.24062        -0.002107      0.004774     -0.000849
     -1.76837      5.91028      7.22916        -0.006889     -0.011768      0.011530
     -0.58903     -5.67031      8.17119         0.000402     -0.012882     -0.006923
      3.69571      0.91324      6.68764        -0.005449      0.002636      0.011135
      4.55510      3.40458      6.98449        -0.001185      0.004334     -0.004589
     -4.61261     -1.82374      8.16250        -0.007981      0.014760      0.006537
     -1.87521     -0.24637      8.20089        -0.005236      0.004656      0.000462
     -1.86798     -0.30525     11.36570        -0.004021      0.003886      0.002125
     -0.67633      5.04306      6.40114        -0.005620      0.009237      0.000426
     -0.59622      1.95640      6.48649         0.008008     -0.008653      0.008301
     -0.54745      1.96823      3.33449         0.006647     -0.000597     -0.002553
      0.73075     -1.93020      8.21051        -0.003966     -0.001052     -0.006072
      0.76257     -1.93277     11.42951         0.000464      0.006871     -0.007394
      0.87408     -4.99953      8.28666        -0.008542     -0.005911     -0.001585
      2.08192      0.25174      3.40497        -0.014604     -0.000608     -0.004187
      4.92346      1.88171      6.47615        -0.009048      0.002247      0.005238
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52197927 eV

  ML energy  without entropy=     -320.52197927  ML energy(sigma->0) =     -320.52197927

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.07485501 E(eV): -.32052198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      658  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40109   -12.55576   -14.43121     1.45777    -1.37147    -0.45036
  in kB     -26.68597   -25.00265   -28.73727     2.90289    -2.73104    -0.89681
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.686     -25.003     -28.737       2.903      -2.731      -0.897
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12245      0.25499      6.51123        -0.008117      0.002903      0.008254
      0.31943     -4.04535      4.77977         0.021643     -0.010413     -0.005925
      1.11742     -2.89192      4.74889         0.051528     -0.033002     -0.013147
      0.45757     -2.02936      4.96844         0.019042     -0.000735     -0.012941
     -2.40525      4.12134      8.64594         0.019147     -0.017362     -0.001783
      1.87294     -2.92765      5.55292         0.007608     -0.007669      0.001666
     -5.03601     -1.71913      9.73087        -0.005630      0.022898      0.002419
     -4.21247     -3.36158      7.81572        -0.005213      0.005797      0.017014
     -3.34675     -0.84991      7.87771        -0.002596      0.003858     -0.002423
     -1.75825      0.12950      9.79280        -0.006789      0.001444      0.000844
     -1.73645      1.36207      2.42360        -0.003139      0.007095      0.002964
     -1.73360      1.13896      7.35866        -0.004670      0.006230      0.004189
     -0.98924      1.85323      4.89806         0.023064     -0.024054      0.002111
     -0.80975      3.52073      6.94920         0.000680     -0.000128     -0.014988
     -0.74720     -1.33909      7.77986        -0.001384      0.004882      0.001623
     -0.52531     -1.04410     11.89576        -0.001730      0.001044     -0.003703
     -4.37311      1.95500      9.66926        -0.002192      0.011119     -0.003250
      0.73457     -3.49037      7.67449        -0.009489     -0.002597      0.003464
      0.83887      5.57831      6.67034        -0.004270      0.005450      0.006032
      0.78482      1.12504      2.98993         0.003232      0.007245     -0.025477
      0.88484     -1.85847      9.82104         0.004313      0.005863     -0.003710
      0.88030      1.45000      6.79143         0.000267      0.000451      0.033205
      1.43884     -4.94020      9.80004        -0.010575     -0.008407      0.001199
      1.92045     -1.16517      7.49235        -0.000580     -0.010192     -0.010979
      1.93705     -0.37279      4.87118        -0.027630      0.012304      0.002036
     -2.07122      1.07206     12.21296         0.002702      0.004221     -0.000273
     -5.85346     -1.31384      7.24061        -0.002118      0.004726     -0.000850
     -1.76843      5.91019      7.22925        -0.006845     -0.011697      0.011471
     -0.58903     -5.67041      8.17113         0.000405     -0.012875     -0.006735
      3.69567      0.91327      6.68773        -0.005440      0.002586      0.010975
      4.55509      3.40462      6.98446        -0.001247      0.004304     -0.004586
     -4.61264     -1.82368      8.16253        -0.007958      0.014691      0.006486
     -1.87524     -0.24635      8.20090        -0.005244      0.004670      0.000456
     -1.86800     -0.30523     11.36571        -0.004035      0.003905      0.002111
     -0.67636      5.04310      6.40115        -0.005596      0.009231      0.000386
     -0.59619      1.95636      6.48653         0.007988     -0.008648      0.008261
     -0.54742      1.96822      3.33448         0.006588     -0.000628     -0.002533
      0.73073     -1.93021      8.21048        -0.003971     -0.001061     -0.006044
      0.76258     -1.93274     11.42948         0.000417      0.006827     -0.007372
      0.87405     -4.99956      8.28666        -0.008523     -0.005890     -0.001499
      2.08185      0.25174      3.40495        -0.014603     -0.000613     -0.004147
      4.92341      1.88172      6.47618        -0.009042      0.002228      0.005201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52214350 eV

  ML energy  without entropy=     -320.52214350  ML energy(sigma->0) =     -320.52214350

      MLFF:  cpu time      0.0106: real time      0.0136
     LOOP+:  cpu time      0.0106: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.07666725 E(eV): -.32052214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      659  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39999   -12.55670   -14.43123     1.45621    -1.37127    -0.45148
  in kB     -26.68379   -25.00451   -28.73732     2.89979    -2.73065    -0.89905
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.684     -25.004     -28.737       2.900      -2.731      -0.899
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12241      0.25501      6.51127        -0.008128      0.002824      0.008178
      0.31965     -4.04546      4.77970         0.021669     -0.010285     -0.005875
      1.11796     -2.89227      4.74875         0.051613     -0.032935     -0.013053
      0.45836     -2.02939      4.96789         0.019095     -0.000705     -0.012897
     -2.40445      4.12061      8.64586         0.019155     -0.017352     -0.001762
      1.87325     -2.92797      5.55299         0.007641     -0.007679      0.001674
     -5.03606     -1.71895      9.73089        -0.005605      0.022841      0.002394
     -4.21251     -3.36153      7.81585        -0.005219      0.005757      0.016968
     -3.34677     -0.84988      7.87769        -0.002582      0.003823     -0.002448
     -1.75831      0.12951      9.79280        -0.006804      0.001468      0.000839
     -1.73647      1.36213      2.42362        -0.003182      0.007058      0.002999
     -1.73364      1.13901      7.35870        -0.004665      0.006234      0.004184
     -0.98906      1.85303      4.89808         0.022985     -0.024007      0.002108
     -0.80974      3.52073      6.94908         0.000709     -0.000125     -0.014975
     -0.74721     -1.33905      7.77987        -0.001369      0.004905      0.001630
     -0.52532     -1.04409     11.89573        -0.001735      0.001060     -0.003704
     -4.37313      1.95508      9.66923        -0.002182      0.011323     -0.003282
      0.73449     -3.49039      7.67451        -0.009535     -0.002602      0.003476
      0.83884      5.57836      6.67038        -0.004254      0.005434      0.006002
      0.78485      1.12509      2.98973         0.003212      0.007229     -0.025411
      0.88487     -1.85842      9.82101         0.004302      0.005846     -0.003696
      0.88031      1.45001      6.79169         0.000253      0.000408      0.033097
      1.43875     -4.94027      9.80005        -0.010462     -0.008338      0.001210
      1.92045     -1.16525      7.49227        -0.000572     -0.010209     -0.010968
      1.93683     -0.37269      4.87120        -0.027683      0.012225      0.002019
     -2.07120      1.07209     12.21296         0.002658      0.004214     -0.000263
     -5.85347     -1.31380      7.24061        -0.002128      0.004679     -0.000850
     -1.76848      5.91009      7.22934        -0.006801     -0.011626      0.011413
     -0.58903     -5.67051      8.17107         0.000409     -0.012868     -0.006548
      3.69563      0.91329      6.68782        -0.005431      0.002537      0.010815
      4.55508      3.40465      6.98442        -0.001309      0.004274     -0.004583
     -4.61268     -1.82361      8.16256        -0.007935      0.014623      0.006435
     -1.87526     -0.24633      8.20090        -0.005252      0.004683      0.000450
     -1.86802     -0.30521     11.36572        -0.004049      0.003924      0.002096
     -0.67638      5.04314      6.40115        -0.005571      0.009225      0.000346
     -0.59615      1.95632      6.48657         0.007967     -0.008643      0.008221
     -0.54739      1.96822      3.33446         0.006529     -0.000659     -0.002514
      0.73072     -1.93021      8.21045        -0.003976     -0.001068     -0.006017
      0.76258     -1.93271     11.42944         0.000371      0.006783     -0.007349
      0.87401     -4.99958      8.28665        -0.008503     -0.005870     -0.001415
      2.08179      0.25173      3.40493        -0.014601     -0.000617     -0.004108
      4.92337      1.88173      6.47620        -0.009035      0.002209      0.005163
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52230749 eV

  ML energy  without entropy=     -320.52230749  ML energy(sigma->0) =     -320.52230749

      MLFF:  cpu time      0.0103: real time      0.0188
     LOOP+:  cpu time      0.0103: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.07847950 E(eV): -.32052231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      660  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39891   -12.55764   -14.43124     1.45466    -1.37107    -0.45260
  in kB     -26.68164   -25.00638   -28.73735     2.89671    -2.73026    -0.90127
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.681     -25.006     -28.737       2.897      -2.730      -0.901
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12238      0.25502      6.51131        -0.008138      0.002745      0.008102
      0.31988     -4.04557      4.77964         0.021695     -0.010157     -0.005824
      1.11850     -2.89262      4.74861         0.051699     -0.032869     -0.012960
      0.45916     -2.02942      4.96734         0.019149     -0.000676     -0.012853
     -2.40365      4.11988      8.64579         0.019162     -0.017342     -0.001741
      1.87357     -2.92829      5.55306         0.007675     -0.007689      0.001682
     -5.03610     -1.71877      9.73091        -0.005579      0.022784      0.002370
     -4.21256     -3.36149      7.81599        -0.005225      0.005717      0.016922
     -3.34679     -0.84985      7.87767        -0.002568      0.003789     -0.002473
     -1.75836      0.12952      9.79281        -0.006820      0.001491      0.000834
     -1.73650      1.36219      2.42364        -0.003224      0.007021      0.003034
     -1.73367      1.13906      7.35873        -0.004659      0.006238      0.004179
     -0.98888      1.85285      4.89810         0.022906     -0.023961      0.002105
     -0.80974      3.52073      6.94896         0.000738     -0.000121     -0.014962
     -0.74723     -1.33902      7.77988        -0.001355      0.004929      0.001637
     -0.52533     -1.04409     11.89570        -0.001739      0.001076     -0.003706
     -4.37315      1.95517      9.66921        -0.002173      0.011527     -0.003314
      0.73442     -3.49041      7.67454        -0.009580     -0.002608      0.003488
      0.83880      5.57840      6.67043        -0.004238      0.005418      0.005973
      0.78487      1.12515      2.98953         0.003192      0.007213     -0.025345
      0.88491     -1.85837      9.82099         0.004291      0.005828     -0.003683
      0.88031      1.45001      6.79195         0.000240      0.000366      0.032990
      1.43867     -4.94034      9.80006        -0.010350     -0.008269      0.001222
      1.92044     -1.16533      7.49218        -0.000566     -0.010225     -0.010956
      1.93662     -0.37259      4.87122        -0.027736      0.012147      0.002002
     -2.07118      1.07212     12.21296         0.002614      0.004207     -0.000253
     -5.85349     -1.31377      7.24060        -0.002138      0.004632     -0.000850
     -1.76854      5.91000      7.22943        -0.006757     -0.011555      0.011355
     -0.58902     -5.67061      8.17102         0.000412     -0.012860     -0.006362
      3.69559      0.91331      6.68790        -0.005422      0.002488      0.010656
      4.55507      3.40469      6.98438        -0.001371      0.004245     -0.004579
     -4.61271     -1.82354      8.16259        -0.007913      0.014555      0.006385
     -1.87529     -0.24631      8.20090        -0.005260      0.004696      0.000444
     -1.86804     -0.30520     11.36573        -0.004063      0.003942      0.002081
     -0.67641      5.04318      6.40115        -0.005547      0.009219      0.000307
     -0.59611      1.95628      6.48661         0.007946     -0.008637      0.008181
     -0.54736      1.96822      3.33445         0.006471     -0.000690     -0.002494
      0.73070     -1.93022      8.21043        -0.003980     -0.001076     -0.005990
      0.76258     -1.93268     11.42941         0.000325      0.006739     -0.007327
      0.87397     -4.99961      8.28664        -0.008484     -0.005849     -0.001332
      2.08172      0.25173      3.40491        -0.014600     -0.000621     -0.004068
      4.92333      1.88174      6.47622        -0.009029      0.002191      0.005126
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52247124 eV

  ML energy  without entropy=     -320.52247124  ML energy(sigma->0) =     -320.52247124

      MLFF:  cpu time      0.0104: real time      0.0143
     LOOP+:  cpu time      0.0104: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.08029175 E(eV): -.32052247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      661  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39784   -12.55854   -14.43125     1.45312    -1.37086    -0.45372
  in kB     -26.67951   -25.00819   -28.73735     2.89364    -2.72983    -0.90350
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.679     -25.008     -28.737       2.894      -2.730      -0.904
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12234      0.25504      6.51135        -0.008149      0.002668      0.008027
      0.32011     -4.04568      4.77958         0.021720     -0.010030     -0.005774
      1.11904     -2.89297      4.74847         0.051785     -0.032806     -0.012868
      0.45996     -2.02945      4.96680         0.019203     -0.000647     -0.012809
     -2.40284      4.11915      8.64571         0.019170     -0.017333     -0.001720
      1.87389     -2.92861      5.55313         0.007708     -0.007700      0.001690
     -5.03615     -1.71859      9.73093        -0.005554      0.022728      0.002345
     -4.21260     -3.36144      7.81612        -0.005230      0.005678      0.016876
     -3.34681     -0.84982      7.87765        -0.002554      0.003755     -0.002498
     -1.75841      0.12953      9.79282        -0.006835      0.001514      0.000828
     -1.73652      1.36224      2.42367        -0.003267      0.006985      0.003069
     -1.73371      1.13911      7.35876        -0.004654      0.006241      0.004174
     -0.98870      1.85266      4.89811         0.022829     -0.023915      0.002102
     -0.80973      3.52073      6.94885         0.000766     -0.000118     -0.014949
     -0.74724     -1.33898      7.77989        -0.001340      0.004952      0.001644
     -0.52535     -1.04408     11.89567        -0.001743      0.001092     -0.003708
     -4.37317      1.95525      9.66918        -0.002166      0.011730     -0.003344
      0.73435     -3.49043      7.67457        -0.009625     -0.002613      0.003499
      0.83877      5.57844      6.67048        -0.004222      0.005403      0.005944
      0.78490      1.12521      2.98933         0.003172      0.007197     -0.025280
      0.88494     -1.85833      9.82096         0.004280      0.005811     -0.003670
      0.88031      1.45002      6.79222         0.000227      0.000325      0.032884
      1.43858     -4.94041      9.80007        -0.010239     -0.008200      0.001233
      1.92044     -1.16541      7.49209        -0.000559     -0.010240     -0.010945
      1.93640     -0.37250      4.87123        -0.027790      0.012070      0.001985
     -2.07116      1.07216     12.21296         0.002570      0.004204     -0.000241
     -5.85351     -1.31373      7.24059        -0.002148      0.004586     -0.000850
     -1.76859      5.90991      7.22952        -0.006713     -0.011485      0.011298
     -0.58902     -5.67071      8.17096         0.000415     -0.012856     -0.006180
      3.69554      0.91333      6.68799        -0.005413      0.002440      0.010499
      4.55506      3.40472      6.98435        -0.001432      0.004216     -0.004576
     -4.61275     -1.82348      8.16262        -0.007891      0.014487      0.006335
     -1.87531     -0.24629      8.20090        -0.005269      0.004709      0.000437
     -1.86805     -0.30518     11.36574        -0.004076      0.003961      0.002067
     -0.67643      5.04322      6.40115        -0.005523      0.009212      0.000269
     -0.59608      1.95624      6.48664         0.007925     -0.008632      0.008142
     -0.54733      1.96822      3.33444         0.006413     -0.000721     -0.002476
      0.73068     -1.93022      8.21040        -0.003985     -0.001083     -0.005963
      0.76258     -1.93265     11.42938         0.000279      0.006696     -0.007305
      0.87393     -4.99963      8.28663        -0.008464     -0.005827     -0.001249
      2.08166      0.25173      3.40489        -0.014599     -0.000625     -0.004029
      4.92329      1.88175      6.47625        -0.009023      0.002172      0.005089
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52263477 eV

  ML energy  without entropy=     -320.52263477  ML energy(sigma->0) =     -320.52263477

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.08210403 E(eV): -.32052263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      662  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39679   -12.55948   -14.43125     1.45159    -1.37067    -0.45482
  in kB     -26.67741   -25.01005   -28.73737     2.89060    -2.72944    -0.90570
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.677     -25.010     -28.737       2.891      -2.729      -0.906
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12230      0.25505      6.51138        -0.008160      0.002592      0.007952
      0.32034     -4.04579      4.77952         0.021744     -0.009905     -0.005723
      1.11958     -2.89331      4.74833         0.051871     -0.032744     -0.012777
      0.46076     -2.02948      4.96626         0.019258     -0.000617     -0.012765
     -2.40204      4.11842      8.64564         0.019178     -0.017324     -0.001699
      1.87421     -2.92893      5.55320         0.007742     -0.007712      0.001698
     -5.03619     -1.71841      9.73095        -0.005529      0.022671      0.002321
     -4.21264     -3.36140      7.81626        -0.005236      0.005639      0.016830
     -3.34684     -0.84979      7.87763        -0.002541      0.003721     -0.002523
     -1.75847      0.12954      9.79282        -0.006850      0.001537      0.000822
     -1.73655      1.36230      2.42369        -0.003309      0.006949      0.003103
     -1.73375      1.13916      7.35879        -0.004649      0.006245      0.004169
     -0.98852      1.85247      4.89813         0.022752     -0.023869      0.002099
     -0.80973      3.52073      6.94873         0.000793     -0.000114     -0.014936
     -0.74725     -1.33894      7.77991        -0.001326      0.004975      0.001651
     -0.52536     -1.04407     11.89564        -0.001747      0.001108     -0.003710
     -4.37318      1.95534      9.66915        -0.002160      0.011931     -0.003374
      0.73427     -3.49045      7.67460        -0.009669     -0.002618      0.003511
      0.83874      5.57848      6.67053        -0.004206      0.005387      0.005915
      0.78492      1.12526      2.98913         0.003153      0.007181     -0.025216
      0.88498     -1.85828      9.82093         0.004269      0.005793     -0.003657
      0.88031      1.45002      6.79248         0.000214      0.000284      0.032779
      1.43850     -4.94047      9.80008        -0.010129     -0.008132      0.001244
      1.92043     -1.16549      7.49201        -0.000552     -0.010255     -0.010934
      1.93618     -0.37240      4.87125        -0.027845      0.011993      0.001968
     -2.07114      1.07219     12.21295         0.002527      0.004197     -0.000232
     -5.85352     -1.31369      7.24059        -0.002158      0.004539     -0.000850
     -1.76865      5.90982      7.22961        -0.006668     -0.011415      0.011242
     -0.58902     -5.67081      8.17091         0.000418     -0.012847     -0.005997
      3.69550      0.91335      6.68808        -0.005404      0.002392      0.010342
      4.55505      3.40475      6.98431        -0.001492      0.004187     -0.004573
     -4.61279     -1.82341      8.16265        -0.007869      0.014420      0.006285
     -1.87533     -0.24627      8.20090        -0.005277      0.004721      0.000431
     -1.86807     -0.30516     11.36575        -0.004090      0.003979      0.002052
     -0.67646      5.04327      6.40115        -0.005499      0.009206      0.000231
     -0.59604      1.95620      6.48668         0.007905     -0.008626      0.008103
     -0.54730      1.96821      3.33443         0.006356     -0.000751     -0.002457
      0.73066     -1.93022      8.21037        -0.003989     -0.001090     -0.005937
      0.76258     -1.93262     11.42934         0.000234      0.006653     -0.007283
      0.87389     -4.99966      8.28663        -0.008445     -0.005806     -0.001167
      2.08159      0.25173      3.40487        -0.014598     -0.000629     -0.003990
      4.92325      1.88176      6.47627        -0.009016      0.002154      0.005052
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52279809 eV

  ML energy  without entropy=     -320.52279809  ML energy(sigma->0) =     -320.52279809

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.08391635 E(eV): -.32052280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      663  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39575   -12.56041   -14.43126     1.45007    -1.37047    -0.45592
  in kB     -26.67533   -25.01191   -28.73737     2.88757    -2.72906    -0.90789
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.675     -25.012     -28.737       2.887      -2.729      -0.908
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12226      0.25506      6.51142        -0.008171      0.002517      0.007877
      0.32056     -4.04590      4.77946         0.021768     -0.009780     -0.005673
      1.12012     -2.89366      4.74819         0.051958     -0.032684     -0.012686
      0.46156     -2.02951      4.96571         0.019312     -0.000588     -0.012722
     -2.40123      4.11769      8.64556         0.019187     -0.017316     -0.001679
      1.87453     -2.92926      5.55327         0.007775     -0.007724      0.001706
     -5.03623     -1.71823      9.73097        -0.005504      0.022615      0.002298
     -4.21268     -3.36135      7.81639        -0.005242      0.005601      0.016785
     -3.34686     -0.84976      7.87761        -0.002527      0.003687     -0.002547
     -1.75852      0.12955      9.79283        -0.006865      0.001560      0.000817
     -1.73657      1.36235      2.42371        -0.003351      0.006914      0.003137
     -1.73378      1.13921      7.35883        -0.004644      0.006248      0.004164
     -0.98833      1.85228      4.89815         0.022677     -0.023824      0.002096
     -0.80972      3.52073      6.94861         0.000820     -0.000111     -0.014922
     -0.74726     -1.33890      7.77992        -0.001312      0.004997      0.001658
     -0.52537     -1.04406     11.89561        -0.001751      0.001124     -0.003712
     -4.37320      1.95543      9.66913        -0.002155      0.012132     -0.003403
      0.73420     -3.49047      7.67462        -0.009712     -0.002623      0.003522
      0.83870      5.57853      6.67057        -0.004190      0.005371      0.005887
      0.78495      1.12532      2.98893         0.003133      0.007166     -0.025152
      0.88501     -1.85823      9.82090         0.004258      0.005776     -0.003644
      0.88032      1.45002      6.79274         0.000201      0.000245      0.032675
      1.43842     -4.94054      9.80009        -0.010019     -0.008064      0.001255
      1.92043     -1.16557      7.49192        -0.000546     -0.010269     -0.010923
      1.93596     -0.37230      4.87127        -0.027900      0.011916      0.001951
     -2.07112      1.07222     12.21295         0.002484      0.004189     -0.000223
     -5.85354     -1.31365      7.24058        -0.002168      0.004494     -0.000850
     -1.76870      5.90973      7.22970        -0.006625     -0.011345      0.011186
     -0.58901     -5.67092      8.17086         0.000421     -0.012838     -0.005815
      3.69546      0.91337      6.68816        -0.005396      0.002344      0.010186
      4.55504      3.40479      6.98428        -0.001552      0.004159     -0.004570
     -4.61282     -1.82335      8.16267        -0.007847      0.014353      0.006237
     -1.87536     -0.24625      8.20091        -0.005285      0.004734      0.000424
     -1.86809     -0.30514     11.36576        -0.004103      0.003997      0.002038
     -0.67648      5.04331      6.40116        -0.005475      0.009199      0.000193
     -0.59601      1.95616      6.48672         0.007884     -0.008620      0.008065
     -0.54727      1.96821      3.33442         0.006300     -0.000782     -0.002439
      0.73064     -1.93023      8.21034        -0.003994     -0.001096     -0.005912
      0.76259     -1.93259     11.42931         0.000189      0.006610     -0.007262
      0.87385     -4.99969      8.28662        -0.008427     -0.005785     -0.001086
      2.08153      0.25172      3.40485        -0.014597     -0.000632     -0.003952
      4.92321      1.88177      6.47629        -0.009010      0.002135      0.005015
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52296119 eV

  ML energy  without entropy=     -320.52296119  ML energy(sigma->0) =     -320.52296119

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.08572871 E(eV): -.32052296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      664  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39472   -12.56135   -14.43125     1.44856    -1.37028    -0.45702
  in kB     -26.67329   -25.01377   -28.73737     2.88456    -2.72867    -0.91008
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.673     -25.014     -28.737       2.884      -2.729      -0.910
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12222      0.25507      6.51146        -0.008183      0.002442      0.007803
      0.32079     -4.04601      4.77939         0.021792     -0.009657     -0.005622
      1.12066     -2.89400      4.74806         0.052046     -0.032627     -0.012595
      0.46237     -2.02954      4.96518         0.019368     -0.000560     -0.012680
     -2.40043      4.11696      8.64549         0.019196     -0.017309     -0.001658
      1.87486     -2.92958      5.55334         0.007808     -0.007736      0.001714
     -5.03628     -1.71805      9.73099        -0.005479      0.022559      0.002274
     -4.21272     -3.36131      7.81652        -0.005247      0.005563      0.016739
     -3.34688     -0.84973      7.87759        -0.002514      0.003653     -0.002571
     -1.75857      0.12956      9.79284        -0.006879      0.001583      0.000811
     -1.73660      1.36241      2.42374        -0.003392      0.006878      0.003171
     -1.73382      1.13926      7.35886        -0.004639      0.006251      0.004158
     -0.98815      1.85209      4.89816         0.022602     -0.023778      0.002093
     -0.80972      3.52073      6.94849         0.000846     -0.000107     -0.014908
     -0.74727     -1.33886      7.77993        -0.001298      0.005020      0.001664
     -0.52539     -1.04405     11.89558        -0.001755      0.001140     -0.003715
     -4.37322      1.95552      9.66910        -0.002151      0.012332     -0.003431
      0.73412     -3.49050      7.67465        -0.009755     -0.002628      0.003533
      0.83867      5.57857      6.67062        -0.004174      0.005354      0.005858
      0.78497      1.12538      2.98873         0.003114      0.007151     -0.025090
      0.88504     -1.85819      9.82087         0.004247      0.005759     -0.003631
      0.88032      1.45002      6.79300         0.000189      0.000206      0.032573
      1.43834     -4.94060      9.80010        -0.009911     -0.007997      0.001265
      1.92043     -1.16565      7.49184        -0.000539     -0.010283     -0.010912
      1.93574     -0.37221      4.87128        -0.027956      0.011840      0.001935
     -2.07110      1.07226     12.21295         0.002442      0.004182     -0.000215
     -5.85356     -1.31362      7.24057        -0.002178      0.004448     -0.000850
     -1.76875      5.90963      7.22979        -0.006581     -0.011276      0.011130
     -0.58901     -5.67102      8.17081         0.000423     -0.012829     -0.005634
      3.69541      0.91339      6.68825        -0.005387      0.002296      0.010030
      4.55503      3.40482      6.98424        -0.001612      0.004130     -0.004567
     -4.61286     -1.82328      8.16270        -0.007825      0.014286      0.006188
     -1.87538     -0.24623      8.20091        -0.005294      0.004746      0.000418
     -1.86811     -0.30512     11.36577        -0.004116      0.004015      0.002024
     -0.67651      5.04335      6.40116        -0.005452      0.009193      0.000157
     -0.59597      1.95612      6.48675         0.007864     -0.008615      0.008027
     -0.54724      1.96821      3.33441         0.006244     -0.000812     -0.002421
      0.73063     -1.93023      8.21032        -0.003998     -0.001102     -0.005886
      0.76259     -1.93256     11.42928         0.000145      0.006568     -0.007241
      0.87382     -4.99971      8.28662        -0.008408     -0.005763     -0.001005
      2.08146      0.25172      3.40484        -0.014597     -0.000635     -0.003913
      4.92317      1.88178      6.47632        -0.009004      0.002117      0.004978
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52312409 eV

  ML energy  without entropy=     -320.52312409  ML energy(sigma->0) =     -320.52312409

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.08754113 E(eV): -.32052312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      665  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39371   -12.56228   -14.43125     1.44706    -1.37008    -0.45811
  in kB     -26.67127   -25.01563   -28.73736     2.88156    -2.72829    -0.91225
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.671     -25.016     -28.737       2.881      -2.728      -0.912
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12219      0.25509      6.51150        -0.008195      0.002370      0.007729
      0.32102     -4.04611      4.77933         0.021815     -0.009535     -0.005572
      1.12121     -2.89435      4.74792         0.052133     -0.032570     -0.012505
      0.46318     -2.02957      4.96464         0.019423     -0.000531     -0.012638
     -2.39962      4.11624      8.64542         0.019205     -0.017303     -0.001637
      1.87518     -2.92990      5.55341         0.007842     -0.007749      0.001722
     -5.03632     -1.71787      9.73100        -0.005455      0.022502      0.002251
     -4.21276     -3.36126      7.81665        -0.005253      0.005525      0.016694
     -3.34690     -0.84970      7.87757        -0.002501      0.003620     -0.002594
     -1.75863      0.12958      9.79284        -0.006894      0.001605      0.000806
     -1.73663      1.36246      2.42376        -0.003433      0.006843      0.003205
     -1.73386      1.13931      7.35889        -0.004635      0.006254      0.004153
     -0.98797      1.85190      4.89818         0.022528     -0.023733      0.002091
     -0.80971      3.52073      6.94837         0.000871     -0.000104     -0.014894
     -0.74728     -1.33882      7.77995        -0.001284      0.005042      0.001671
     -0.52540     -1.04404     11.89555        -0.001758      0.001156     -0.003717
     -4.37323      1.95562      9.66908        -0.002149      0.012531     -0.003458
      0.73404     -3.49052      7.67468        -0.009797     -0.002632      0.003543
      0.83864      5.57861      6.67067        -0.004158      0.005338      0.005830
      0.78500      1.12543      2.98853         0.003095      0.007136     -0.025028
      0.88508     -1.85814      9.82084         0.004236      0.005742     -0.003619
      0.88032      1.45003      6.79325         0.000176      0.000168      0.032471
      1.43826     -4.94067      9.80011        -0.009803     -0.007930      0.001276
      1.92042     -1.16573      7.49175        -0.000533     -0.010295     -0.010901
      1.93553     -0.37211      4.87130        -0.028013      0.011764      0.001919
     -2.07108      1.07229     12.21295         0.002400      0.004174     -0.000206
     -5.85357     -1.31358      7.24057        -0.002188      0.004403     -0.000849
     -1.76881      5.90954      7.22988        -0.006537     -0.011208      0.011076
     -0.58901     -5.67112      8.17076         0.000426     -0.012819     -0.005454
      3.69537      0.91341      6.68833        -0.005379      0.002249      0.009876
      4.55502      3.40485      6.98420        -0.001671      0.004102     -0.004565
     -4.61289     -1.82322      8.16273        -0.007804      0.014220      0.006140
     -1.87540     -0.24621      8.20091        -0.005302      0.004758      0.000411
     -1.86813     -0.30511     11.36578        -0.004129      0.004032      0.002009
     -0.67653      5.04339      6.40116        -0.005428      0.009186      0.000120
     -0.59594      1.95609      6.48679         0.007844     -0.008609      0.007989
     -0.54721      1.96820      3.33440         0.006189     -0.000841     -0.002403
      0.73061     -1.93024      8.21029        -0.004002     -0.001108     -0.005861
      0.76259     -1.93253     11.42924         0.000101      0.006526     -0.007221
      0.87378     -4.99974      8.28661        -0.008389     -0.005741     -0.000926
      2.08140      0.25172      3.40482        -0.014596     -0.000638     -0.003875
      4.92313      1.88179      6.47634        -0.008997      0.002099      0.004941
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52328679 eV

  ML energy  without entropy=     -320.52328679  ML energy(sigma->0) =     -320.52328679

      MLFF:  cpu time      0.0102: real time      0.0166
     LOOP+:  cpu time      0.0102: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.08935362 E(eV): -.32052329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      666  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39271   -12.56323   -14.43126     1.44555    -1.36988    -0.45919
  in kB     -26.66929   -25.01751   -28.73738     2.87857    -2.72788    -0.91440
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.669     -25.017     -28.737       2.878      -2.728      -0.914
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12215      0.25510      6.51153        -0.008207      0.002298      0.007655
      0.32125     -4.04621      4.77927         0.021837     -0.009413     -0.005522
      1.12175     -2.89469      4.74779         0.052222     -0.032516     -0.012416
      0.46399     -2.02959      4.96410         0.019480     -0.000502     -0.012596
     -2.39882      4.11551      8.64535         0.019215     -0.017297     -0.001617
      1.87551     -2.93023      5.55348         0.007875     -0.007763      0.001730
     -5.03637     -1.71769      9.73102        -0.005430      0.022446      0.002229
     -4.21280     -3.36122      7.81679        -0.005258      0.005487      0.016649
     -3.34692     -0.84967      7.87755        -0.002488      0.003587     -0.002617
     -1.75868      0.12959      9.79285        -0.006909      0.001628      0.000800
     -1.73665      1.36252      2.42379        -0.003474      0.006808      0.003239
     -1.73389      1.13936      7.35893        -0.004630      0.006257      0.004147
     -0.98780      1.85171      4.89820         0.022456     -0.023688      0.002088
     -0.80970      3.52073      6.94826         0.000896     -0.000100     -0.014879
     -0.74729     -1.33878      7.77996        -0.001270      0.005064      0.001677
     -0.52542     -1.04404     11.89553        -0.001762      0.001172     -0.003719
     -4.37325      1.95571      9.66905        -0.002147      0.012729     -0.003484
      0.73397     -3.49054      7.67471        -0.009838     -0.002636      0.003554
      0.83860      5.57865      6.67071        -0.004142      0.005322      0.005802
      0.78502      1.12549      2.98833         0.003076      0.007121     -0.024967
      0.88511     -1.85810      9.82081         0.004225      0.005725     -0.003607
      0.88032      1.45003      6.79351         0.000164      0.000130      0.032370
      1.43818     -4.94073      9.80012        -0.009696     -0.007864      0.001286
      1.92042     -1.16581      7.49166        -0.000527     -0.010308     -0.010890
      1.93531     -0.37202      4.87131        -0.028070      0.011689      0.001902
     -2.07106      1.07232     12.21295         0.002357      0.004167     -0.000198
     -5.85359     -1.31355      7.24056        -0.002197      0.004358     -0.000849
     -1.76886      5.90946      7.22997        -0.006495     -0.011142      0.011024
     -0.58900     -5.67122      8.17072         0.000429     -0.012807     -0.005279
      3.69533      0.91343      6.68841        -0.005371      0.002203      0.009722
      4.55501      3.40489      6.98417        -0.001729      0.004074     -0.004562
     -4.61293     -1.82315      8.16276        -0.007783      0.014154      0.006093
     -1.87543     -0.24619      8.20091        -0.005311      0.004770      0.000404
     -1.86814     -0.30509     11.36579        -0.004142      0.004050      0.001995
     -0.67656      5.04343      6.40116        -0.005404      0.009179      0.000085
     -0.59590      1.95605      6.48683         0.007824     -0.008603      0.007952
     -0.54719      1.96820      3.33439         0.006134     -0.000871     -0.002386
      0.73059     -1.93024      8.21026        -0.004006     -0.001113     -0.005837
      0.76259     -1.93250     11.42921         0.000057      0.006484     -0.007200
      0.87374     -4.99977      8.28661        -0.008371     -0.005720     -0.000847
      2.08133      0.25172      3.40480        -0.014596     -0.000640     -0.003837
      4.92309      1.88180      6.47636        -0.008991      0.002081      0.004904
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52344931 eV

  ML energy  without entropy=     -320.52344931  ML energy(sigma->0) =     -320.52344931

      MLFF:  cpu time      0.0116: real time      0.0123
     LOOP+:  cpu time      0.0116: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.09116618 E(eV): -.32052345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      667  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39172   -12.56416   -14.43124     1.44407    -1.36969    -0.46027
  in kB     -26.66732   -25.01937   -28.73735     2.87561    -2.72750    -0.91655
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.667     -25.019     -28.737       2.876      -2.727      -0.917
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12211      0.25511      6.51157        -0.008219      0.002227      0.007582
      0.32147     -4.04631      4.77922         0.021860     -0.009293     -0.005471
      1.12230     -2.89503      4.74766         0.052311     -0.032463     -0.012327
      0.46480     -2.02962      4.96357         0.019536     -0.000474     -0.012555
     -2.39801      4.11478      8.64528         0.019225     -0.017292     -0.001596
      1.87583     -2.93055      5.55355         0.007908     -0.007777      0.001738
     -5.03641     -1.71751      9.73104        -0.005406      0.022391      0.002206
     -4.21284     -3.36117      7.81692        -0.005264      0.005449      0.016604
     -3.34694     -0.84964      7.87753        -0.002476      0.003555     -0.002640
     -1.75874      0.12960      9.79286        -0.006923      0.001650      0.000794
     -1.73668      1.36257      2.42381        -0.003515      0.006774      0.003272
     -1.73393      1.13941      7.35896        -0.004626      0.006260      0.004141
     -0.98762      1.85153      4.89821         0.022384     -0.023643      0.002085
     -0.80970      3.52072      6.94814         0.000921     -0.000097     -0.014865
     -0.74730     -1.33874      7.77997        -0.001257      0.005086      0.001683
     -0.52543     -1.04403     11.89550        -0.001765      0.001187     -0.003721
     -4.37327      1.95581      9.66902        -0.002147      0.012926     -0.003510
      0.73389     -3.49056      7.67473        -0.009879     -0.002640      0.003564
      0.83857      5.57870      6.67076        -0.004126      0.005305      0.005774
      0.78505      1.12555      2.98814         0.003057      0.007106     -0.024906
      0.88514     -1.85805      9.82078         0.004214      0.005708     -0.003594
      0.88032      1.45003      6.79377         0.000152      0.000093      0.032271
      1.43810     -4.94079      9.80013        -0.009590     -0.007798      0.001296
      1.92041     -1.16589      7.49158        -0.000521     -0.010320     -0.010879
      1.93509     -0.37193      4.87133        -0.028128      0.011614      0.001886
     -2.07104      1.07236     12.21295         0.002315      0.004160     -0.000190
     -5.85361     -1.31351      7.24055        -0.002207      0.004313     -0.000849
     -1.76891      5.90937      7.23005        -0.006451     -0.011074      0.010971
     -0.58900     -5.67132      8.17067         0.000430     -0.012797     -0.005101
      3.69529      0.91344      6.68849        -0.005363      0.002157      0.009570
      4.55499      3.40492      6.98413        -0.001787      0.004046     -0.004559
     -4.61296     -1.82309      8.16279        -0.007763      0.014088      0.006046
     -1.87545     -0.24616      8.20091        -0.005319      0.004781      0.000398
     -1.86816     -0.30507     11.36580        -0.004155      0.004067      0.001980
     -0.67658      5.04347      6.40116        -0.005381      0.009173      0.000049
     -0.59586      1.95601      6.48686         0.007804     -0.008596      0.007916
     -0.54716      1.96820      3.33437         0.006079     -0.000900     -0.002369
      0.73057     -1.93025      8.21024        -0.004010     -0.001118     -0.005812
      0.76259     -1.93247     11.42918         0.000013      0.006442     -0.007180
      0.87370     -4.99979      8.28660        -0.008353     -0.005698     -0.000769
      2.08126      0.25171      3.40478        -0.014596     -0.000643     -0.003799
      4.92305      1.88181      6.47638        -0.008985      0.002064      0.004867
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52361165 eV

  ML energy  without entropy=     -320.52361165  ML energy(sigma->0) =     -320.52361165

      MLFF:  cpu time      0.0121: real time      0.0124
     LOOP+:  cpu time      0.0121: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.09297883 E(eV): -.32052361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      668  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39075   -12.56509   -14.43123     1.44259    -1.36950    -0.46135
  in kB     -26.66539   -25.02122   -28.73732     2.87267    -2.72712    -0.91869
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.665     -25.021     -28.737       2.873      -2.727      -0.919
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12207      0.25512      6.51161        -0.008232      0.002157      0.007509
      0.32170     -4.04642      4.77916         0.021881     -0.009174     -0.005421
      1.12284     -2.89537      4.74753         0.052400     -0.032412     -0.012239
      0.46561     -2.02964      4.96304         0.019593     -0.000446     -0.012514
     -2.39721      4.11405      8.64521         0.019235     -0.017287     -0.001576
      1.87616     -2.93088      5.55362         0.007941     -0.007791      0.001746
     -5.03645     -1.71734      9.73106        -0.005382      0.022335      0.002184
     -4.21288     -3.36113      7.81705        -0.005269      0.005412      0.016560
     -3.34696     -0.84961      7.87751        -0.002463      0.003522     -0.002663
     -1.75879      0.12961      9.79286        -0.006937      0.001672      0.000789
     -1.73670      1.36263      2.42384        -0.003555      0.006740      0.003305
     -1.73397      1.13946      7.35899        -0.004621      0.006262      0.004135
     -0.98744      1.85134      4.89823         0.022313     -0.023598      0.002082
     -0.80969      3.52072      6.94802         0.000945     -0.000094     -0.014850
     -0.74731     -1.33870      7.77998        -0.001243      0.005107      0.001689
     -0.52544     -1.04402     11.89547        -0.001768      0.001203     -0.003724
     -4.37329      1.95591      9.66900        -0.002148      0.013122     -0.003534
      0.73381     -3.49058      7.67476        -0.009919     -0.002644      0.003574
      0.83854      5.57874      6.67081        -0.004110      0.005289      0.005747
      0.78507      1.12560      2.98794         0.003039      0.007091     -0.024847
      0.88518     -1.85801      9.82075         0.004204      0.005692     -0.003582
      0.88032      1.45003      6.79402         0.000140      0.000057      0.032172
      1.43802     -4.94086      9.80014        -0.009484     -0.007732      0.001305
      1.92041     -1.16597      7.49149        -0.000515     -0.010331     -0.010867
      1.93487     -0.37183      4.87134        -0.028186      0.011539      0.001870
     -2.07102      1.07239     12.21294         0.002273      0.004153     -0.000182
     -5.85362     -1.31348      7.24055        -0.002216      0.004268     -0.000848
     -1.76896      5.90928      7.23014        -0.006408     -0.011007      0.010918
     -0.58900     -5.67142      8.17063         0.000431     -0.012787     -0.004925
      3.69524      0.91346      6.68857        -0.005355      0.002111      0.009418
      4.55498      3.40495      6.98410        -0.001845      0.004019     -0.004557
     -4.61300     -1.82302      8.16281        -0.007742      0.014023      0.006000
     -1.87547     -0.24614      8.20092        -0.005328      0.004793      0.000391
     -1.86818     -0.30505     11.36581        -0.004167      0.004083      0.001965
     -0.67661      5.04351      6.40116        -0.005358      0.009166      0.000015
     -0.59583      1.95597      6.48690         0.007784     -0.008590      0.007879
     -0.54713      1.96819      3.33436         0.006025     -0.000929     -0.002352
      0.73055     -1.93025      8.21021        -0.004014     -0.001123     -0.005788
      0.76259     -1.93244     11.42915        -0.000030      0.006401     -0.007160
      0.87366     -4.99982      8.28660        -0.008334     -0.005676     -0.000692
      2.08120      0.25171      3.40477        -0.014595     -0.000644     -0.003761
      4.92301      1.88182      6.47641        -0.008979      0.002046      0.004831
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52377381 eV

  ML energy  without entropy=     -320.52377381  ML energy(sigma->0) =     -320.52377381

      MLFF:  cpu time      0.0138: real time      0.0140
     LOOP+:  cpu time      0.0138: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.09479158 E(eV): -.32052377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      669  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38979   -12.56602   -14.43121     1.44112    -1.36931    -0.46242
  in kB     -26.66348   -25.02308   -28.73728     2.86974    -2.72674    -0.92083
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.663     -25.023     -28.737       2.870      -2.727      -0.921
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12203      0.25513      6.51164        -0.008244      0.002088      0.007437
      0.32193     -4.04651      4.77910         0.021902     -0.009055     -0.005371
      1.12339     -2.89571      4.74740         0.052490     -0.032363     -0.012151
      0.46643     -2.02966      4.96251         0.019650     -0.000417     -0.012473
     -2.39640      4.11333      8.64514         0.019246     -0.017284     -0.001555
      1.87649     -2.93120      5.55370         0.007974     -0.007806      0.001754
     -5.03649     -1.71716      9.73108        -0.005358      0.022279      0.002162
     -4.21293     -3.36109      7.81718        -0.005274      0.005376      0.016515
     -3.34697     -0.84958      7.87749        -0.002451      0.003490     -0.002685
     -1.75884      0.12963      9.79287        -0.006951      0.001693      0.000783
     -1.73673      1.36268      2.42386        -0.003595      0.006706      0.003337
     -1.73400      1.13950      7.35902        -0.004617      0.006265      0.004129
     -0.98726      1.85115      4.89825         0.022243     -0.023553      0.002079
     -0.80968      3.52072      6.94791         0.000968     -0.000090     -0.014835
     -0.74732     -1.33866      7.78000        -0.001230      0.005128      0.001695
     -0.52546     -1.04401     11.89544        -0.001771      0.001219     -0.003726
     -4.37330      1.95601      9.66897        -0.002151      0.013318     -0.003558
      0.73374     -3.49060      7.67479        -0.009958     -0.002648      0.003584
      0.83850      5.57878      6.67085        -0.004094      0.005272      0.005719
      0.78510      1.12566      2.98774         0.003020      0.007077     -0.024788
      0.88521     -1.85796      9.82073         0.004193      0.005675     -0.003571
      0.88032      1.45003      6.79428         0.000128      0.000022      0.032075
      1.43794     -4.94092      9.80015        -0.009379     -0.007667      0.001315
      1.92040     -1.16605      7.49141        -0.000509     -0.010342     -0.010856
      1.93465     -0.37174      4.87136        -0.028245      0.011465      0.001854
     -2.07100      1.07242     12.21294         0.002231      0.004146     -0.000173
     -5.85364     -1.31344      7.24054        -0.002226      0.004224     -0.000848
     -1.76901      5.90919      7.23023        -0.006364     -0.010940      0.010865
     -0.58899     -5.67152      8.17059         0.000432     -0.012776     -0.004750
      3.69520      0.91348      6.68864        -0.005347      0.002065      0.009267
      4.55497      3.40498      6.98406        -0.001903      0.003991     -0.004555
     -4.61303     -1.82296      8.16284        -0.007722      0.013958      0.005954
     -1.87550     -0.24612      8.20092        -0.005336      0.004804      0.000384
     -1.86820     -0.30504     11.36582        -0.004180      0.004100      0.001951
     -0.67663      5.04355      6.40116        -0.005334      0.009159     -0.000019
     -0.59579      1.95593      6.48693         0.007764     -0.008584      0.007844
     -0.54710      1.96819      3.33435         0.005972     -0.000957     -0.002336
      0.73054     -1.93026      8.21019        -0.004018     -0.001127     -0.005765
      0.76259     -1.93241     11.42911        -0.000072      0.006360     -0.007141
      0.87363     -4.99984      8.28659        -0.008316     -0.005654     -0.000616
      2.08113      0.25171      3.40475        -0.014595     -0.000646     -0.003724
      4.92297      1.88182      6.47643        -0.008972      0.002029      0.004794
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52393580 eV

  ML energy  without entropy=     -320.52393580  ML energy(sigma->0) =     -320.52393580

      MLFF:  cpu time      0.0129: real time      0.0190
     LOOP+:  cpu time      0.0129: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.09660443 E(eV): -.32052394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      670  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38885   -12.56695   -14.43119     1.43966    -1.36912    -0.46348
  in kB     -26.66160   -25.02493   -28.73723     2.86683    -2.72637    -0.92295
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.661     -25.025     -28.737       2.867      -2.726      -0.923
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12200      0.25514      6.51168        -0.008257      0.002020      0.007364
      0.32216     -4.04661      4.77904         0.021923     -0.008938     -0.005321
      1.12394     -2.89605      4.74727         0.052580     -0.032316     -0.012064
      0.46725     -2.02968      4.96198         0.019708     -0.000389     -0.012433
     -2.39559      4.11260      8.64507         0.019257     -0.017280     -0.001535
      1.87682     -2.93153      5.55377         0.008007     -0.007821      0.001762
     -5.03654     -1.71698      9.73109        -0.005334      0.022223      0.002140
     -4.21297     -3.36104      7.81731        -0.005279      0.005339      0.016471
     -3.34699     -0.84955      7.87747        -0.002439      0.003458     -0.002707
     -1.75890      0.12964      9.79288        -0.006965      0.001715      0.000777
     -1.73676      1.36273      2.42389        -0.003635      0.006672      0.003370
     -1.73404      1.13955      7.35906        -0.004612      0.006267      0.004123
     -0.98709      1.85097      4.89826         0.022173     -0.023509      0.002077
     -0.80968      3.52072      6.94779         0.000991     -0.000087     -0.014819
     -0.74733     -1.33862      7.78001        -0.001217      0.005149      0.001700
     -0.52547     -1.04400     11.89541        -0.001774      0.001234     -0.003728
     -4.37332      1.95611      9.66894        -0.002154      0.013513     -0.003581
      0.73366     -3.49062      7.67482        -0.009997     -0.002651      0.003593
      0.83847      5.57882      6.67090        -0.004078      0.005256      0.005692
      0.78512      1.12572      2.98755         0.003002      0.007063     -0.024729
      0.88524     -1.85792      9.82070         0.004182      0.005659     -0.003559
      0.88033      1.45003      6.79453         0.000116     -0.000012      0.031979
      1.43787     -4.94098      9.80016        -0.009276     -0.007602      0.001324
      1.92040     -1.16613      7.49132        -0.000504     -0.010352     -0.010845
      1.93442     -0.37165      4.87137        -0.028304      0.011392      0.001838
     -2.07098      1.07245     12.21294         0.002189      0.004140     -0.000165
     -5.85366     -1.31341      7.24053        -0.002235      0.004181     -0.000848
     -1.76906      5.90910      7.23032        -0.006321     -0.010874      0.010813
     -0.58899     -5.67162      8.17054         0.000432     -0.012766     -0.004576
      3.69516      0.91350      6.68872        -0.005339      0.002020      0.009117
      4.55495      3.40502      6.98402        -0.001959      0.003964     -0.004552
     -4.61307     -1.82290      8.16287        -0.007702      0.013893      0.005909
     -1.87552     -0.24610      8.20092        -0.005345      0.004815      0.000377
     -1.86822     -0.30502     11.36582        -0.004192      0.004116      0.001936
     -0.67665      5.04360      6.40116        -0.005311      0.009152     -0.000053
     -0.59576      1.95589      6.48697         0.007744     -0.008577      0.007808
     -0.54707      1.96818      3.33434         0.005919     -0.000985     -0.002320
      0.73052     -1.93026      8.21016        -0.004022     -0.001131     -0.005741
      0.76259     -1.93238     11.42908        -0.000115      0.006319     -0.007121
      0.87359     -4.99987      8.28659        -0.008298     -0.005631     -0.000541
      2.08107      0.25170      3.40473        -0.014596     -0.000648     -0.003687
      4.92293      1.88183      6.47645        -0.008966      0.002011      0.004758
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52409764 eV

  ML energy  without entropy=     -320.52409764  ML energy(sigma->0) =     -320.52409764

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.09841741 E(eV): -.32052410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      671  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38792   -12.56788   -14.43116     1.43820    -1.36893    -0.46454
  in kB     -26.65975   -25.02678   -28.73718     2.86393    -2.72599    -0.92506
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.660     -25.027     -28.737       2.864      -2.726      -0.925
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12196      0.25515      6.51171        -0.008271      0.001954      0.007292
      0.32239     -4.04671      4.77898         0.021944     -0.008821     -0.005271
      1.12449     -2.89639      4.74714         0.052671     -0.032270     -0.011978
      0.46807     -2.02970      4.96146         0.019766     -0.000362     -0.012393
     -2.39479      4.11188      8.64501         0.019269     -0.017278     -0.001515
      1.87716     -2.93186      5.55384         0.008041     -0.007836      0.001771
     -5.03658     -1.71681      9.73111        -0.005311      0.022168      0.002119
     -4.21301     -3.36100      7.81744        -0.005285      0.005303      0.016427
     -3.34701     -0.84953      7.87745        -0.002427      0.003426     -0.002729
     -1.75895      0.12965      9.79288        -0.006979      0.001736      0.000771
     -1.73679      1.36279      2.42391        -0.003675      0.006638      0.003402
     -1.73408      1.13960      7.35909        -0.004608      0.006269      0.004116
     -0.98691      1.85078      4.89828         0.022105     -0.023465      0.002074
     -0.80967      3.52072      6.94767         0.001013     -0.000084     -0.014804
     -0.74734     -1.33858      7.78002        -0.001204      0.005170      0.001706
     -0.52548     -1.04399     11.89538        -0.001777      0.001250     -0.003731
     -4.37334      1.95621      9.66891        -0.002158      0.013707     -0.003603
      0.73358     -3.49064      7.67485        -0.010034     -0.002654      0.003603
      0.83844      5.57886      6.67094        -0.004062      0.005239      0.005665
      0.78515      1.12577      2.98735         0.002984      0.007049     -0.024672
      0.88528     -1.85787      9.82067         0.004171      0.005642     -0.003547
      0.88033      1.45003      6.79479         0.000105     -0.000046      0.031883
      1.43779     -4.94104      9.80017        -0.009172     -0.007538      0.001334
      1.92040     -1.16621      7.49124        -0.000499     -0.010362     -0.010834
      1.93420     -0.37156      4.87139        -0.028364      0.011318      0.001822
     -2.07096      1.07249     12.21294         0.002148      0.004133     -0.000158
     -5.85368     -1.31338      7.24053        -0.002245      0.004137     -0.000847
     -1.76911      5.90902      7.23040        -0.006278     -0.010808      0.010762
     -0.58899     -5.67172      8.17051         0.000433     -0.012755     -0.004403
      3.69512      0.91351      6.68879        -0.005331      0.001975      0.008967
      4.55494      3.40505      6.98399        -0.002016      0.003937     -0.004550
     -4.61310     -1.82283      8.16290        -0.007682      0.013829      0.005864
     -1.87555     -0.24608      8.20092        -0.005353      0.004826      0.000370
     -1.86824     -0.30500     11.36583        -0.004204      0.004132      0.001921
     -0.67668      5.04364      6.40116        -0.005288      0.009145     -0.000086
     -0.59572      1.95585      6.48700         0.007725     -0.008571      0.007773
     -0.54705      1.96818      3.33433         0.005866     -0.001014     -0.002304
      0.73050     -1.93027      8.21013        -0.004025     -0.001135     -0.005718
      0.76259     -1.93235     11.42905        -0.000157      0.006279     -0.007102
      0.87355     -4.99989      8.28659        -0.008280     -0.005609     -0.000466
      2.08100      0.25170      3.40471        -0.014596     -0.000649     -0.003650
      4.92289      1.88184      6.47647        -0.008960      0.001994      0.004721
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52425932 eV

  ML energy  without entropy=     -320.52425932  ML energy(sigma->0) =     -320.52425932

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.10023051 E(eV): -.32052426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      672  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38706   -12.56882   -14.43116     1.43672    -1.36872    -0.46556
  in kB     -26.65803   -25.02866   -28.73718     2.86098    -2.72557    -0.92707
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.658     -25.029     -28.737       2.861      -2.726      -0.927
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12192      0.25516      6.51175        -0.008284      0.001888      0.007221
      0.32262     -4.04680      4.77893         0.021964     -0.008705     -0.005222
      1.12504     -2.89673      4.74701         0.052781     -0.032217     -0.011907
      0.46889     -2.02972      4.96093         0.019825     -0.000334     -0.012354
     -2.39398      4.11115      8.64494         0.019280     -0.017276     -0.001495
      1.87749     -2.93218      5.55392         0.008076     -0.007853      0.001776
     -5.03662     -1.71663      9.73113        -0.005287      0.022113      0.002098
     -4.21305     -3.36096      7.81757        -0.005290      0.005267      0.016383
     -3.34703     -0.84950      7.87743        -0.002415      0.003394     -0.002750
     -1.75901      0.12967      9.79289        -0.006993      0.001757      0.000765
     -1.73682      1.36284      2.42394        -0.003714      0.006605      0.003434
     -1.73411      1.13965      7.35912        -0.004604      0.006271      0.004110
     -0.98674      1.85060      4.89830         0.022037     -0.023421      0.002071
     -0.80966      3.52072      6.94756         0.001035     -0.000081     -0.014788
     -0.74735     -1.33854      7.78004        -0.001191      0.005191      0.001711
     -0.52550     -1.04398     11.89535        -0.001780      0.001266     -0.003733
     -4.37335      1.95631      9.66888        -0.002164      0.013900     -0.003625
      0.73350     -3.49066      7.67487        -0.010072     -0.002657      0.003612
      0.83841      5.57891      6.67099        -0.004067      0.005215      0.005655
      0.78517      1.12583      2.98715         0.002966      0.007035     -0.024615
      0.88531     -1.85783      9.82064         0.004161      0.005626     -0.003536
      0.88033      1.45004      6.79504         0.000094     -0.000079      0.031789
      1.43772     -4.94110      9.80018        -0.009070     -0.007474      0.001343
      1.92039     -1.16630      7.49115        -0.000493     -0.010371     -0.010823
      1.93398     -0.37147      4.87140        -0.028425      0.011245      0.001806
     -2.07094      1.07252     12.21294         0.002106      0.004127     -0.000150
     -5.85369     -1.31334      7.24052        -0.002254      0.004094     -0.000847
     -1.76916      5.90893      7.23049        -0.006235     -0.010743      0.010712
     -0.58898     -5.67182      8.17047         0.000433     -0.012743     -0.004231
      3.69508      0.91353      6.68887        -0.005324      0.001931      0.008818
      4.55492      3.40508      6.98395        -0.002072      0.003910     -0.004548
     -4.61314     -1.82277      8.16292        -0.007662      0.013765      0.005820
     -1.87557     -0.24606      8.20092        -0.005362      0.004836      0.000363
     -1.86826     -0.30498     11.36584        -0.004216      0.004147      0.001906
     -0.67670      5.04368      6.40116        -0.005266      0.009138     -0.000119
     -0.59569      1.95582      6.48704         0.007705     -0.008564      0.007738
     -0.54702      1.96818      3.33432         0.005815     -0.001041     -0.002288
      0.73048     -1.93027      8.21011        -0.004028     -0.001139     -0.005696
      0.76259     -1.93233     11.42902        -0.000198      0.006239     -0.007084
      0.87351     -4.99992      8.28658        -0.008262     -0.005587     -0.000392
      2.08094      0.25170      3.40470        -0.014596     -0.000650     -0.003613
      4.92285      1.88185      6.47649        -0.008954      0.001977      0.004685
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52442086 eV

  ML energy  without entropy=     -320.52442086  ML energy(sigma->0) =     -320.52442086

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.10204375 E(eV): -.32052442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      673  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38616   -12.56976   -14.43112     1.43528    -1.36853    -0.46660
  in kB     -26.65624   -25.03052   -28.73711     2.85810    -2.72519    -0.92916
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.656     -25.030     -28.737       2.858      -2.725      -0.929
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12188      0.25517      6.51178        -0.008298      0.001823      0.007150
      0.32285     -4.04690      4.77887         0.021984     -0.008590     -0.005172
      1.12559     -2.89707      4.74688         0.052870     -0.032176     -0.011820
      0.46972     -2.02974      4.96041         0.019885     -0.000306     -0.012316
     -2.39317      4.11043      8.64488         0.019293     -0.017275     -0.001477
      1.87782     -2.93251      5.55399         0.008109     -0.007870      0.001784
     -5.03666     -1.71646      9.73114        -0.005264      0.022057      0.002077
     -4.21309     -3.36092      7.81770        -0.005295      0.005231      0.016339
     -3.34705     -0.84947      7.87741        -0.002403      0.003363     -0.002771
     -1.75906      0.12968      9.79289        -0.007006      0.001778      0.000760
     -1.73684      1.36289      2.42397        -0.003754      0.006572      0.003466
     -1.73415      1.13970      7.35915        -0.004600      0.006273      0.004103
     -0.98656      1.85041      4.89831         0.021971     -0.023377      0.002068
     -0.80965      3.52072      6.94744         0.001056     -0.000078     -0.014772
     -0.74736     -1.33850      7.78005        -0.001178      0.005211      0.001717
     -0.52551     -1.04397     11.89532        -0.001783      0.001281     -0.003736
     -4.37337      1.95642      9.66886        -0.002171      0.014093     -0.003645
      0.73343     -3.49068      7.67490        -0.010108     -0.002660      0.003620
      0.83837      5.57895      6.67103        -0.004049      0.005199      0.005629
      0.78519      1.12588      2.98696         0.002948      0.007022     -0.024559
      0.88534     -1.85778      9.82061         0.004150      0.005610     -0.003525
      0.88033      1.45004      6.79529         0.000083     -0.000112      0.031695
      1.43765     -4.94116      9.80019        -0.008968     -0.007411      0.001351
      1.92039     -1.16638      7.49106        -0.000488     -0.010380     -0.010812
      1.93376     -0.37138      4.87142        -0.028486      0.011173      0.001791
     -2.07093      1.07255     12.21294         0.002065      0.004120     -0.000143
     -5.85371     -1.31331      7.24051        -0.002263      0.004051     -0.000846
     -1.76921      5.90884      7.23057        -0.006192     -0.010678      0.010662
     -0.58898     -5.67192      8.17043         0.000434     -0.012732     -0.004060
      3.69503      0.91355      6.68894        -0.005316      0.001887      0.008670
      4.55491      3.40511      6.98392        -0.002128      0.003884     -0.004546
     -4.61317     -1.82271      8.16295        -0.007643      0.013702      0.005776
     -1.87559     -0.24604      8.20092        -0.005370      0.004847      0.000355
     -1.86828     -0.30496     11.36585        -0.004228      0.004162      0.001892
     -0.67673      5.04372      6.40116        -0.005244      0.009130     -0.000151
     -0.59565      1.95578      6.48707         0.007686     -0.008557      0.007704
     -0.54699      1.96817      3.33431         0.005763     -0.001069     -0.002273
      0.73046     -1.93028      8.21008        -0.004032     -0.001142     -0.005673
      0.76259     -1.93230     11.42899        -0.000239      0.006199     -0.007065
      0.87348     -4.99994      8.28658        -0.008245     -0.005565     -0.000319
      2.08087      0.25170      3.40468        -0.014597     -0.000651     -0.003576
      4.92281      1.88186      6.47651        -0.008948      0.001961      0.004649
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52458227 eV

  ML energy  without entropy=     -320.52458227  ML energy(sigma->0) =     -320.52458227

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.10385715 E(eV): -.32052458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      674  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38527   -12.57069   -14.43109     1.43384    -1.36834    -0.46764
  in kB     -26.65447   -25.03238   -28.73704     2.85524    -2.72482    -0.93123
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.654     -25.032     -28.737       2.855      -2.725      -0.931
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12184      0.25518      6.51182        -0.008312      0.001759      0.007079
      0.32308     -4.04699      4.77882         0.022005     -0.008475     -0.005123
      1.12614     -2.89741      4.74676         0.052960     -0.032136     -0.011733
      0.47054     -2.02975      4.95989         0.019945     -0.000279     -0.012277
     -2.39237      4.10970      8.64481         0.019307     -0.017274     -0.001459
      1.87816     -2.93284      5.55406         0.008143     -0.007887      0.001793
     -5.03671     -1.71628      9.73116        -0.005241      0.022002      0.002056
     -4.21313     -3.36088      7.81783        -0.005300      0.005196      0.016295
     -3.34707     -0.84944      7.87739        -0.002392      0.003332     -0.002792
     -1.75912      0.12969      9.79290        -0.007020      0.001799      0.000754
     -1.73687      1.36295      2.42399        -0.003792      0.006540      0.003497
     -1.73419      1.13975      7.35919        -0.004596      0.006275      0.004096
     -0.98639      1.85023      4.89833         0.021905     -0.023334      0.002066
     -0.80965      3.52072      6.94732         0.001077     -0.000075     -0.014756
     -0.74737     -1.33846      7.78006        -0.001166      0.005232      0.001722
     -0.52553     -1.04396     11.89529        -0.001786      0.001297     -0.003738
     -4.37339      1.95653      9.66883        -0.002178      0.014286     -0.003665
      0.73335     -3.49070      7.67493        -0.010145     -0.002663      0.003629
      0.83834      5.57899      6.67108        -0.004030      0.005184      0.005602
      0.78522      1.12594      2.98677         0.002930      0.007008     -0.024504
      0.88538     -1.85774      9.82059         0.004140      0.005593     -0.003514
      0.88033      1.45003      6.79554         0.000072     -0.000143      0.031603
      1.43757     -4.94122      9.80020        -0.008867     -0.007348      0.001360
      1.92038     -1.16646      7.49098        -0.000483     -0.010388     -0.010801
      1.93354     -0.37129      4.87143        -0.028548      0.011101      0.001775
     -2.07091      1.07258     12.21294         0.002023      0.004113     -0.000135
     -5.85373     -1.31328      7.24051        -0.002273      0.004008     -0.000846
     -1.76926      5.90876      7.23066        -0.006150     -0.010613      0.010612
     -0.58898     -5.67202      8.17040         0.000434     -0.012720     -0.003891
      3.69499      0.91356      6.68901        -0.005309      0.001843      0.008523
      4.55489      3.40514      6.98388        -0.002183      0.003857     -0.004544
     -4.61321     -1.82265      8.16298        -0.007624      0.013638      0.005733
     -1.87562     -0.24601      8.20093        -0.005379      0.004857      0.000348
     -1.86829     -0.30494     11.36586        -0.004242      0.004176      0.001877
     -0.67675      5.04376      6.40116        -0.005223      0.009122     -0.000182
     -0.59562      1.95574      6.48711         0.007667     -0.008550      0.007670
     -0.54697      1.96817      3.33430         0.005712     -0.001096     -0.002258
      0.73045     -1.93028      8.21006        -0.004035     -0.001145     -0.005651
      0.76259     -1.93227     11.42895        -0.000280      0.006159     -0.007047
      0.87344     -4.99997      8.28658        -0.008227     -0.005542     -0.000247
      2.08081      0.25169      3.40466        -0.014598     -0.000652     -0.003540
      4.92277      1.88187      6.47654        -0.008941      0.001944      0.004613
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52474355 eV

  ML energy  without entropy=     -320.52474355  ML energy(sigma->0) =     -320.52474355

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.10567072 E(eV): -.32052474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      675  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38440   -12.57163   -14.43105     1.43241    -1.36816    -0.46868
  in kB     -26.65273   -25.03424   -28.73697     2.85239    -2.72445    -0.93329
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.653     -25.034     -28.737       2.852      -2.724      -0.933
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12180      0.25519      6.51185        -0.008326      0.001696      0.007008
      0.32331     -4.04708      4.77876         0.022025     -0.008361     -0.005075
      1.12669     -2.89775      4.74663         0.053052     -0.032097     -0.011648
      0.47137     -2.02977      4.95937         0.020005     -0.000252     -0.012240
     -2.39156      4.10898      8.64475         0.019320     -0.017275     -0.001440
      1.87850     -2.93317      5.55414         0.008176     -0.007904      0.001801
     -5.03675     -1.71611      9.73118        -0.005218      0.021947      0.002036
     -4.21317     -3.36083      7.81796        -0.005305      0.005160      0.016252
     -3.34709     -0.84942      7.87737        -0.002381      0.003301     -0.002812
     -1.75917      0.12971      9.79291        -0.007033      0.001819      0.000748
     -1.73690      1.36300      2.42402        -0.003831      0.006507      0.003528
     -1.73422      1.13980      7.35922        -0.004592      0.006276      0.004089
     -0.98621      1.85004      4.89834         0.021840     -0.023290      0.002063
     -0.80964      3.52072      6.94721         0.001097     -0.000072     -0.014739
     -0.74738     -1.33842      7.78008        -0.001153      0.005252      0.001727
     -0.52554     -1.04395     11.89526        -0.001789      0.001311     -0.003741
     -4.37340      1.95663      9.66880        -0.002186      0.014479     -0.003684
      0.73327     -3.49072      7.67496        -0.010180     -0.002666      0.003638
      0.83831      5.57903      6.67112        -0.004011      0.005168      0.005577
      0.78524      1.12599      2.98657         0.002913      0.006995     -0.024450
      0.88541     -1.85769      9.82056         0.004129      0.005577     -0.003503
      0.88033      1.45003      6.79579         0.000061     -0.000174      0.031511
      1.43750     -4.94128      9.80021        -0.008767     -0.007285      0.001369
      1.92038     -1.16654      7.49089        -0.000478     -0.010395     -0.010790
      1.93331     -0.37120      4.87144        -0.028611      0.011029      0.001760
     -2.07089      1.07262     12.21293         0.001982      0.004107     -0.000128
     -5.85375     -1.31324      7.24050        -0.002282      0.003966     -0.000845
     -1.76931      5.90867      7.23074        -0.006108     -0.010549      0.010564
     -0.58897     -5.67212      8.17036         0.000434     -0.012708     -0.003722
      3.69495      0.91358      6.68908        -0.005302      0.001800      0.008377
      4.55488      3.40517      6.98385        -0.002238      0.003831     -0.004542
     -4.61324     -1.82258      8.16300        -0.007605      0.013576      0.005690
     -1.87564     -0.24599      8.20093        -0.005387      0.004867      0.000340
     -1.86831     -0.30492     11.36587        -0.004255      0.004190      0.001863
     -0.67677      5.04380      6.40116        -0.005202      0.009114     -0.000214
     -0.59559      1.95570      6.48714         0.007648     -0.008543      0.007637
     -0.54694      1.96816      3.33429         0.005662     -0.001124     -0.002244
      0.73043     -1.93029      8.21003        -0.004038     -0.001148     -0.005630
      0.76259     -1.93224     11.42892        -0.000320      0.006119     -0.007029
      0.87340     -4.99999      8.28658        -0.008210     -0.005520     -0.000175
      2.08074      0.25169      3.40465        -0.014599     -0.000652     -0.003504
      4.92273      1.88188      6.47656        -0.008935      0.001928      0.004577
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52490471 eV

  ML energy  without entropy=     -320.52490471  ML energy(sigma->0) =     -320.52490471

      MLFF:  cpu time      0.0116: real time      0.0120
     LOOP+:  cpu time      0.0116: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.10748446 E(eV): -.32052490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      676  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38358   -12.57258   -14.43103     1.43101    -1.36799    -0.46968
  in kB     -26.65110   -25.03615   -28.73692     2.84961    -2.72411    -0.93529
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.651     -25.036     -28.737       2.850      -2.724      -0.935
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12176      0.25520      6.51188        -0.008347      0.001639      0.006941
      0.32354     -4.04717      4.77871         0.022044     -0.008248     -0.005026
      1.12724     -2.89808      4.74651         0.053145     -0.032061     -0.011565
      0.47220     -2.02978      4.95886         0.020072     -0.000229     -0.012206
     -2.39075      4.10826      8.64469         0.019333     -0.017276     -0.001421
      1.87884     -2.93350      5.55421         0.008209     -0.007922      0.001809
     -5.03679     -1.71594      9.73119        -0.005195      0.021892      0.002016
     -4.21322     -3.36079      7.81809        -0.005310      0.005126      0.016209
     -3.34711     -0.84939      7.87734        -0.002370      0.003270     -0.002832
     -1.75923      0.12972      9.79291        -0.007047      0.001839      0.000743
     -1.73693      1.36305      2.42405        -0.003870      0.006475      0.003560
     -1.73426      1.13985      7.35925        -0.004588      0.006277      0.004082
     -0.98604      1.84986      4.89836         0.021776     -0.023247      0.002060
     -0.80963      3.52072      6.94709         0.001117     -0.000069     -0.014722
     -0.74739     -1.33838      7.78009        -0.001141      0.005271      0.001732
     -0.52555     -1.04394     11.89523        -0.001792      0.001327     -0.003744
     -4.37342      1.95674      9.66877        -0.002195      0.014671     -0.003702
      0.73319     -3.49074      7.67499        -0.010215     -0.002668      0.003646
      0.83828      5.57907      6.67117        -0.003992      0.005153      0.005551
      0.78526      1.12605      2.98638         0.002895      0.006982     -0.024396
      0.88544     -1.85765      9.82053         0.004119      0.005562     -0.003492
      0.88033      1.45003      6.79604         0.000050     -0.000205      0.031420
      1.43743     -4.94134      9.80022        -0.008667     -0.007223      0.001377
      1.92038     -1.16662      7.49081        -0.000474     -0.010403     -0.010779
      1.93309     -0.37111      4.87146        -0.028674      0.010958      0.001745
     -2.07088      1.07265     12.21293         0.001941      0.004100     -0.000122
     -5.85376     -1.31321      7.24049        -0.002291      0.003924     -0.000844
     -1.76936      5.90859      7.23082        -0.006066     -0.010485      0.010515
     -0.58897     -5.67222      8.17033         0.000434     -0.012696     -0.003554
      3.69491      0.91359      6.68915        -0.005295      0.001757      0.008231
      4.55486      3.40520      6.98381        -0.002292      0.003805     -0.004540
     -4.61327     -1.82252      8.16303        -0.007586      0.013513      0.005647
     -1.87567     -0.24597      8.20093        -0.005396      0.004876      0.000333
     -1.86833     -0.30491     11.36588        -0.004268      0.004203      0.001849
     -0.67680      5.04384      6.40116        -0.005182      0.009106     -0.000244
     -0.59555      1.95566      6.48718         0.007629     -0.008537      0.007603
     -0.54692      1.96816      3.33428         0.005611     -0.001150     -0.002230
      0.73041     -1.93029      8.21001        -0.004041     -0.001150     -0.005608
      0.76259     -1.93221     11.42889        -0.000360      0.006080     -0.007011
      0.87337     -5.00002      8.28657        -0.008194     -0.005497     -0.000104
      2.08068      0.25169      3.40463        -0.014601     -0.000653     -0.003468
      4.92269      1.88189      6.47658        -0.008929      0.001911      0.004541
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52506575 eV

  ML energy  without entropy=     -320.52506575  ML energy(sigma->0) =     -320.52506575

      MLFF:  cpu time      0.0099: real time      0.0159
     LOOP+:  cpu time      0.0099: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.10929839 E(eV): -.32052507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      677  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38274   -12.57352   -14.43100     1.42959    -1.36780    -0.47070
  in kB     -26.64944   -25.03801   -28.73685     2.84678    -2.72374    -0.93732
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.649     -25.038     -28.737       2.847      -2.724      -0.937
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12173      0.25521      6.51192        -0.008361      0.001578      0.006871
      0.32377     -4.04726      4.77865         0.022063     -0.008137     -0.004977
      1.12779     -2.89842      4.74639         0.053241     -0.032027     -0.011484
      0.47304     -2.02979      4.95834         0.020132     -0.000200     -0.012168
     -2.38994      4.10753      8.64463         0.019346     -0.017278     -0.001401
      1.87918     -2.93383      5.55429         0.008243     -0.007940      0.001817
     -5.03683     -1.71576      9.73121        -0.005172      0.021837      0.001996
     -4.21326     -3.36075      7.81822        -0.005315      0.005091      0.016166
     -3.34713     -0.84936      7.87732        -0.002359      0.003240     -0.002852
     -1.75928      0.12973      9.79292        -0.007060      0.001859      0.000737
     -1.73696      1.36310      2.42407        -0.003908      0.006443      0.003590
     -1.73429      1.13990      7.35928        -0.004584      0.006278      0.004075
     -0.98587      1.84968      4.89838         0.021712     -0.023204      0.002058
     -0.80962      3.52072      6.94697         0.001136     -0.000066     -0.014705
     -0.74740     -1.33834      7.78010        -0.001129      0.005291      0.001737
     -0.52557     -1.04393     11.89520        -0.001794      0.001342     -0.003747
     -4.37344      1.95686      9.66874        -0.002205      0.014863     -0.003720
      0.73311     -3.49077      7.67502        -0.010249     -0.002670      0.003654
      0.83825      5.57911      6.67121        -0.003975      0.005136      0.005527
      0.78529      1.12610      2.98619         0.002878      0.006969     -0.024343
      0.88547     -1.85761      9.82050         0.004108      0.005546     -0.003481
      0.88033      1.45003      6.79629         0.000040     -0.000234      0.031331
      1.43736     -4.94139      9.80023        -0.008568     -0.007161      0.001385
      1.92037     -1.16670      7.49072        -0.000469     -0.010409     -0.010768
      1.93287     -0.37103      4.87147        -0.028738      0.010887      0.001730
     -2.07086      1.07268     12.21293         0.001900      0.004093     -0.000115
     -5.85378     -1.31318      7.24049        -0.002300      0.003882     -0.000843
     -1.76941      5.90851      7.23091        -0.006024     -0.010422      0.010468
     -0.58897     -5.67232      8.17030         0.000433     -0.012683     -0.003387
      3.69487      0.91361      6.68921        -0.005288      0.001714      0.008086
      4.55484      3.40523      6.98377        -0.002346      0.003780     -0.004538
     -4.61331     -1.82246      8.16305        -0.007568      0.013451      0.005605
     -1.87569     -0.24595      8.20093        -0.005404      0.004886      0.000325
     -1.86835     -0.30489     11.36588        -0.004281      0.004217      0.001834
     -0.67682      5.04388      6.40116        -0.005161      0.009098     -0.000274
     -0.59552      1.95562      6.48721         0.007610     -0.008530      0.007570
     -0.54689      1.96815      3.33427         0.005562     -0.001177     -0.002216
      0.73039     -1.93030      8.20998        -0.004044     -0.001152     -0.005587
      0.76259     -1.93219     11.42886        -0.000400      0.006042     -0.006994
      0.87333     -5.00004      8.28657        -0.008177     -0.005475     -0.000033
      2.08061      0.25168      3.40462        -0.014602     -0.000653     -0.003432
      4.92265      1.88190      6.47660        -0.008923      0.001895      0.004505
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52522669 eV

  ML energy  without entropy=     -320.52522669  ML energy(sigma->0) =     -320.52522669

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.11111253 E(eV): -.32052523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      678  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38192   -12.57445   -14.43096     1.42817    -1.36761    -0.47171
  in kB     -26.64780   -25.03987   -28.73678     2.84396    -2.72337    -0.93934
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.648     -25.040     -28.737       2.844      -2.723      -0.939
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12169      0.25522      6.51195        -0.008377      0.001518      0.006802
      0.32400     -4.04735      4.77860         0.022081     -0.008027     -0.004929
      1.12835     -2.89876      4.74626         0.053340     -0.031996     -0.011405
      0.47387     -2.02980      4.95783         0.020191     -0.000170     -0.012131
     -2.38914      4.10681      8.64457         0.019360     -0.017280     -0.001381
      1.87952     -2.93416      5.55436         0.008276     -0.007959      0.001825
     -5.03687     -1.71559      9.73123        -0.005150      0.021783      0.001977
     -4.21330     -3.36071      7.81834        -0.005319      0.005057      0.016123
     -3.34715     -0.84934      7.87730        -0.002348      0.003210     -0.002872
     -1.75934      0.12975      9.79292        -0.007073      0.001879      0.000731
     -1.73699      1.36315      2.42410        -0.003946      0.006412      0.003621
     -1.73433      1.13995      7.35931        -0.004580      0.006280      0.004067
     -0.98570      1.84949      4.89839         0.021650     -0.023161      0.002055
     -0.80961      3.52072      6.94686         0.001154     -0.000063     -0.014688
     -0.74740     -1.33830      7.78012        -0.001117      0.005310      0.001742
     -0.52558     -1.04392     11.89517        -0.001797      0.001357     -0.003749
     -4.37346      1.95697      9.66871        -0.002216      0.015053     -0.003736
      0.73303     -3.49079      7.67504        -0.010283     -0.002672      0.003662
      0.83822      5.57915      6.67125        -0.003959      0.005119      0.005503
      0.78531      1.12616      2.98600         0.002861      0.006956     -0.024290
      0.88551     -1.85756      9.82047         0.004098      0.005530     -0.003471
      0.88033      1.45003      6.79654         0.000029     -0.000263      0.031242
      1.43729     -4.94145      9.80024        -0.008470     -0.007099      0.001393
      1.92037     -1.16678      7.49064        -0.000465     -0.010415     -0.010757
      1.93264     -0.37094      4.87149        -0.028802      0.010816      0.001715
     -2.07085      1.07271     12.21293         0.001859      0.004086     -0.000109
     -5.85380     -1.31315      7.24048        -0.002309      0.003841     -0.000843
     -1.76946      5.90842      7.23099        -0.005982     -0.010359      0.010420
     -0.58896     -5.67242      8.17027         0.000433     -0.012670     -0.003221
      3.69483      0.91362      6.68928        -0.005281      0.001672      0.007942
      4.55483      3.40526      6.98374        -0.002400      0.003754     -0.004537
     -4.61334     -1.82240      8.16308        -0.007550      0.013389      0.005563
     -1.87571     -0.24593      8.20093        -0.005413      0.004895      0.000318
     -1.86837     -0.30487     11.36589        -0.004293      0.004230      0.001820
     -0.67684      5.04392      6.40116        -0.005139      0.009090     -0.000304
     -0.59548      1.95559      6.48725         0.007591     -0.008523      0.007538
     -0.54686      1.96815      3.33426         0.005513     -0.001203     -0.002202
      0.73037     -1.93030      8.20996        -0.004047     -0.001154     -0.005566
      0.76258     -1.93216     11.42883        -0.000439      0.006003     -0.006977
      0.87329     -5.00007      8.28657        -0.008160     -0.005452      0.000037
      2.08055      0.25168      3.40460        -0.014604     -0.000653     -0.003396
      4.92261      1.88191      6.47662        -0.008917      0.001879      0.004469
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52538753 eV

  ML energy  without entropy=     -320.52538753  ML energy(sigma->0) =     -320.52538753

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.11292688 E(eV): -.32052539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      679  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38112   -12.57539   -14.43092     1.42676    -1.36743    -0.47272
  in kB     -26.64620   -25.04174   -28.73671     2.84116    -2.72300    -0.94134
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.646     -25.042     -28.737       2.841      -2.723      -0.941
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12165      0.25522      6.51198        -0.008392      0.001460      0.006733
      0.32423     -4.04744      4.77855         0.022100     -0.007917     -0.004881
      1.12890     -2.89909      4.74614         0.053439     -0.031964     -0.011326
      0.47471     -2.02981      4.95732         0.020252     -0.000141     -0.012095
     -2.38833      4.10609      8.64451         0.019374     -0.017284     -0.001361
      1.87986     -2.93449      5.55444         0.008309     -0.007978      0.001833
     -5.03691     -1.71542      9.73124        -0.005127      0.021728      0.001958
     -4.21334     -3.36067      7.81847        -0.005324      0.005023      0.016080
     -3.34717     -0.84931      7.87728        -0.002338      0.003180     -0.002891
     -1.75939      0.12976      9.79293        -0.007086      0.001898      0.000725
     -1.73702      1.36320      2.42413        -0.003984      0.006380      0.003652
     -1.73437      1.14000      7.35935        -0.004577      0.006280      0.004060
     -0.98553      1.84931      4.89841         0.021588     -0.023119      0.002052
     -0.80960      3.52072      6.94674         0.001172     -0.000060     -0.014671
     -0.74741     -1.33826      7.78013        -0.001105      0.005329      0.001746
     -0.52560     -1.04391     11.89514        -0.001799      0.001373     -0.003752
     -4.37347      1.95708      9.66869        -0.002229      0.015243     -0.003752
      0.73295     -3.49081      7.67507        -0.010316     -0.002674      0.003670
      0.83818      5.57919      6.67130        -0.003945      0.005102      0.005479
      0.78533      1.12621      2.98580         0.002844      0.006944     -0.024239
      0.88554     -1.85752      9.82045         0.004088      0.005514     -0.003461
      0.88033      1.45003      6.79678         0.000019     -0.000291      0.031154
      1.43722     -4.94151      9.80025        -0.008373     -0.007038      0.001401
      1.92036     -1.16687      7.49056        -0.000460     -0.010421     -0.010746
      1.93242     -0.37085      4.87150        -0.028868      0.010746      0.001700
     -2.07083      1.07275     12.21293         0.001819      0.004080     -0.000102
     -5.85382     -1.31312      7.24047        -0.002318      0.003800     -0.000842
     -1.76951      5.90834      7.23107        -0.005940     -0.010297      0.010374
     -0.58896     -5.67252      8.17024         0.000432     -0.012657     -0.003057
      3.69478      0.91363      6.68935        -0.005275      0.001630      0.007799
      4.55481      3.40529      6.98370        -0.002453      0.003729     -0.004535
     -4.61338     -1.82234      8.16310        -0.007532      0.013328      0.005522
     -1.87574     -0.24591      8.20093        -0.005421      0.004904      0.000310
     -1.86839     -0.30485     11.36590        -0.004305      0.004244      0.001806
     -0.67687      5.04396      6.40116        -0.005118      0.009083     -0.000333
     -0.59545      1.95555      6.48728         0.007573     -0.008516      0.007506
     -0.54684      1.96814      3.33425         0.005464     -0.001230     -0.002189
      0.73036     -1.93031      8.20993        -0.004049     -0.001156     -0.005546
      0.76258     -1.93213     11.42880        -0.000478      0.005965     -0.006960
      0.87326     -5.00009      8.28657        -0.008144     -0.005430      0.000106
      2.08048      0.25168      3.40458        -0.014606     -0.000653     -0.003361
      4.92257      1.88191      6.47664        -0.008911      0.001863      0.004433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52554827 eV

  ML energy  without entropy=     -320.52554827  ML energy(sigma->0) =     -320.52554827

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.11474143 E(eV): -.32052555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      680  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38033   -12.57633   -14.43089     1.42537    -1.36724    -0.47371
  in kB     -26.64464   -25.04361   -28.73664     2.83837    -2.72263    -0.94332
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.644     -25.044     -28.737       2.838      -2.723      -0.943
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12161      0.25523      6.51201        -0.008408      0.001402      0.006664
      0.32446     -4.04752      4.77850         0.022118     -0.007807     -0.004832
      1.12946     -2.89942      4.74602         0.053538     -0.031933     -0.011247
      0.47555     -2.02982      4.95681         0.020315     -0.000114     -0.012059
     -2.38752      4.10537      8.64445         0.019389     -0.017288     -0.001342
      1.88021     -2.93482      5.55451         0.008342     -0.007998      0.001841
     -5.03695     -1.71525      9.73126        -0.005105      0.021674      0.001939
     -4.21338     -3.36063      7.81860        -0.005329      0.004989      0.016038
     -3.34718     -0.84929      7.87726        -0.002327      0.003150     -0.002910
     -1.75945      0.12978      9.79294        -0.007099      0.001918      0.000719
     -1.73705      1.36325      2.42416        -0.004021      0.006349      0.003682
     -1.73440      1.14005      7.35938        -0.004573      0.006281      0.004052
     -0.98536      1.84913      4.89843         0.021527     -0.023076      0.002050
     -0.80959      3.52072      6.94663         0.001190     -0.000057     -0.014653
     -0.74742     -1.33822      7.78015        -0.001093      0.005348      0.001751
     -0.52561     -1.04390     11.89512        -0.001801      0.001388     -0.003755
     -4.37349      1.95720      9.66866        -0.002243      0.015432     -0.003768
      0.73287     -3.49083      7.67510        -0.010349     -0.002676      0.003677
      0.83815      5.57923      6.67134        -0.003931      0.005083      0.005456
      0.78535      1.12627      2.98561         0.002827      0.006931     -0.024188
      0.88557     -1.85747      9.82042         0.004077      0.005499     -0.003450
      0.88033      1.45003      6.79703         0.000009     -0.000318      0.031068
      1.43716     -4.94157      9.80026        -0.008276     -0.006978      0.001409
      1.92036     -1.16695      7.49047        -0.000456     -0.010426     -0.010736
      1.93219     -0.37077      4.87151        -0.028934      0.010676      0.001685
     -2.07082      1.07278     12.21293         0.001778      0.004073     -0.000096
     -5.85384     -1.31309      7.24047        -0.002327      0.003759     -0.000841
     -1.76955      5.90826      7.23116        -0.005898     -0.010235      0.010328
     -0.58896     -5.67262      8.17021         0.000431     -0.012644     -0.002893
      3.69474      0.91365      6.68941        -0.005268      0.001588      0.007656
      4.55479      3.40532      6.98367        -0.002505      0.003703     -0.004533
     -4.61341     -1.82228      8.16313        -0.007514      0.013267      0.005481
     -1.87576     -0.24588      8.20094        -0.005430      0.004913      0.000302
     -1.86841     -0.30483     11.36591        -0.004316      0.004257      0.001791
     -0.67689      5.04400      6.40116        -0.005097      0.009075     -0.000362
     -0.59541      1.95551      6.48732         0.007554     -0.008509      0.007474
     -0.54681      1.96814      3.33424         0.005416     -0.001255     -0.002176
      0.73034     -1.93031      8.20991        -0.004052     -0.001157     -0.005526
      0.76258     -1.93210     11.42877        -0.000517      0.005927     -0.006943
      0.87322     -5.00012      8.28657        -0.008128     -0.005407      0.000174
      2.08042      0.25167      3.40457        -0.014608     -0.000652     -0.003325
      4.92253      1.88192      6.47666        -0.008905      0.001848      0.004398
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52570892 eV

  ML energy  without entropy=     -320.52570892  ML energy(sigma->0) =     -320.52570892

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.11655620 E(eV): -.32052571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      681  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37956   -12.57728   -14.43085     1.42397    -1.36706    -0.47470
  in kB     -26.64311   -25.04549   -28.73657     2.83560    -2.72227    -0.94529
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.643     -25.045     -28.737       2.836      -2.722      -0.945
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12157      0.25524      6.51205        -0.008424      0.001345      0.006596
      0.32469     -4.04761      4.77844         0.022136     -0.007698     -0.004784
      1.13001     -2.89976      4.74590         0.053636     -0.031901     -0.011169
      0.47639     -2.02983      4.95630         0.020380     -0.000088     -0.012025
     -2.38671      4.10465      8.64439         0.019404     -0.017293     -0.001324
      1.88055     -2.93515      5.55459         0.008376     -0.008018      0.001849
     -5.03699     -1.71508      9.73127        -0.005083      0.021620      0.001921
     -4.21342     -3.36059      7.81872        -0.005334      0.004956      0.015996
     -3.34720     -0.84926      7.87723        -0.002317      0.003121     -0.002929
     -1.75950      0.12979      9.79294        -0.007112      0.001937      0.000713
     -1.73708      1.36330      2.42419        -0.004058      0.006318      0.003712
     -1.73444      1.14010      7.35941        -0.004569      0.006282      0.004044
     -0.98519      1.84895      4.89844         0.021467     -0.023034      0.002047
     -0.80959      3.52072      6.94651         0.001207     -0.000055     -0.014636
     -0.74743     -1.33817      7.78016        -0.001082      0.005367      0.001755
     -0.52562     -1.04389     11.89509        -0.001803      0.001403     -0.003758
     -4.37351      1.95732      9.66863        -0.002258      0.015620     -0.003782
      0.73279     -3.49085      7.67513        -0.010381     -0.002678      0.003685
      0.83812      5.57927      6.67138        -0.003917      0.005065      0.005433
      0.78538      1.12632      2.98542         0.002810      0.006919     -0.024137
      0.88560     -1.85743      9.82039         0.004067      0.005484     -0.003440
      0.88033      1.45003      6.79727        -0.000001     -0.000345      0.030982
      1.43709     -4.94162      9.80027        -0.008180     -0.006918      0.001416
      1.92036     -1.16703      7.49039        -0.000452     -0.010431     -0.010725
      1.93197     -0.37068      4.87153        -0.029000      0.010606      0.001671
     -2.07080      1.07281     12.21293         0.001737      0.004067     -0.000090
     -5.85385     -1.31306      7.24046        -0.002336      0.003718     -0.000840
     -1.76960      5.90818      7.23124        -0.005857     -0.010174      0.010282
     -0.58895     -5.67272      8.17019         0.000430     -0.012631     -0.002730
      3.69470      0.91366      6.68947        -0.005262      0.001547      0.007514
      4.55477      3.40535      6.98363        -0.002558      0.003678     -0.004532
     -4.61344     -1.82222      8.16315        -0.007497      0.013206      0.005441
     -1.87579     -0.24586      8.20094        -0.005438      0.004922      0.000295
     -1.86843     -0.30481     11.36592        -0.004328      0.004271      0.001777
     -0.67691      5.04405      6.40115        -0.005076      0.009067     -0.000390
     -0.59538      1.95547      6.48735         0.007536     -0.008502      0.007442
     -0.54679      1.96813      3.33423         0.005368     -0.001281     -0.002163
      0.73032     -1.93032      8.20988        -0.004054     -0.001158     -0.005506
      0.76258     -1.93208     11.42873        -0.000555      0.005890     -0.006927
      0.87318     -5.00014      8.28657        -0.008112     -0.005384      0.000242
      2.08035      0.25167      3.40455        -0.014610     -0.000651     -0.003290
      4.92249      1.88193      6.47668        -0.008899      0.001832      0.004362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52586949 eV

  ML energy  without entropy=     -320.52586949  ML energy(sigma->0) =     -320.52586949

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.11837122 E(eV): -.32052587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      682  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37881   -12.57822   -14.43082     1.42259    -1.36688    -0.47568
  in kB     -26.64161   -25.04737   -28.73650     2.83284    -2.72191    -0.94724
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.641     -25.047     -28.736       2.833      -2.722      -0.947
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12153      0.25524      6.51208        -0.008441      0.001290      0.006528
      0.32492     -4.04769      4.77839         0.022154     -0.007591     -0.004736
      1.13057     -2.90009      4.74579         0.053736     -0.031871     -0.011091
      0.47724     -2.02983      4.95580         0.020445     -0.000062     -0.011991
     -2.38590      4.10392      8.64433         0.019420     -0.017298     -0.001307
      1.88090     -2.93548      5.55467         0.008409     -0.008039      0.001857
     -5.03703     -1.71491      9.73129        -0.005061      0.021565      0.001902
     -4.21347     -3.36055      7.81885        -0.005338      0.004922      0.015954
     -3.34722     -0.84924      7.87721        -0.002307      0.003091     -0.002948
     -1.75956      0.12981      9.79295        -0.007125      0.001956      0.000707
     -1.73711      1.36335      2.42421        -0.004096      0.006288      0.003742
     -1.73447      1.14014      7.35944        -0.004566      0.006282      0.004036
     -0.98502      1.84877      4.89846         0.021408     -0.022992      0.002045
     -0.80958      3.52071      6.94640         0.001224     -0.000052     -0.014618
     -0.74744     -1.33813      7.78017        -0.001070      0.005385      0.001760
     -0.52564     -1.04388     11.89506        -0.001805      0.001418     -0.003761
     -4.37352      1.95743      9.66860        -0.002274      0.015808     -0.003796
      0.73271     -3.49087      7.67516        -0.010412     -0.002679      0.003692
      0.83809      5.57931      6.67143        -0.003904      0.005046      0.005411
      0.78540      1.12638      2.98523         0.002793      0.006907     -0.024088
      0.88564     -1.85739      9.82037         0.004057      0.005468     -0.003430
      0.88033      1.45002      6.79752        -0.000011     -0.000371      0.030897
      1.43702     -4.94168      9.80028        -0.008084     -0.006858      0.001424
      1.92035     -1.16711      7.49030        -0.000448     -0.010435     -0.010714
      1.93174     -0.37060      4.87154        -0.029067      0.010537      0.001656
     -2.07079      1.07284     12.21293         0.001697      0.004060     -0.000085
     -5.85387     -1.31303      7.24045        -0.002345      0.003678     -0.000839
     -1.76965      5.90810      7.23132        -0.005816     -0.010112      0.010237
     -0.58895     -5.67282      8.17016         0.000429     -0.012618     -0.002567
      3.69466      0.91367      6.68953        -0.005256      0.001506      0.007373
      4.55475      3.40538      6.98360        -0.002610      0.003654     -0.004531
     -4.61348     -1.82216      8.16318        -0.007479      0.013146      0.005401
     -1.87581     -0.24584      8.20094        -0.005447      0.004931      0.000287
     -1.86845     -0.30479     11.36593        -0.004340      0.004284      0.001763
     -0.67693      5.04409      6.40115        -0.005055      0.009059     -0.000417
     -0.59535      1.95543      6.48738         0.007517     -0.008495      0.007411
     -0.54677      1.96813      3.33422         0.005320     -0.001306     -0.002150
      0.73030     -1.93032      8.20986        -0.004057     -0.001159     -0.005486
      0.76258     -1.93205     11.42870        -0.000593      0.005853     -0.006910
      0.87315     -5.00017      8.28657        -0.008096     -0.005362      0.000309
      2.08028      0.25167      3.40454        -0.014613     -0.000650     -0.003254
      4.92245      1.88194      6.47670        -0.008893      0.001816      0.004327
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52603000 eV

  ML energy  without entropy=     -320.52603000  ML energy(sigma->0) =     -320.52603000

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.12018648 E(eV): -.32052603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      683  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37808   -12.57917   -14.43078     1.42121    -1.36670    -0.47665
  in kB     -26.64015   -25.04926   -28.73642     2.83009    -2.72155    -0.94917
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.640     -25.049     -28.736       2.830      -2.722      -0.949
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12149      0.25525      6.51211        -0.008459      0.001236      0.006461
      0.32515     -4.04777      4.77834         0.022171     -0.007484     -0.004688
      1.13113     -2.90042      4.74567         0.053836     -0.031843     -0.011014
      0.47809     -2.02984      4.95529         0.020510     -0.000037     -0.011957
     -2.38509      4.10320      8.64428         0.019437     -0.017304     -0.001289
      1.88124     -2.93582      5.55474         0.008443     -0.008060      0.001865
     -5.03707     -1.71474      9.73130        -0.005039      0.021511      0.001884
     -4.21351     -3.36051      7.81898        -0.005343      0.004889      0.015912
     -3.34724     -0.84921      7.87719        -0.002297      0.003062     -0.002966
     -1.75961      0.12982      9.79295        -0.007138      0.001974      0.000702
     -1.73714      1.36340      2.42424        -0.004132      0.006257      0.003771
     -1.73451      1.14019      7.35947        -0.004562      0.006282      0.004028
     -0.98485      1.84858      4.89847         0.021350     -0.022950      0.002042
     -0.80957      3.52071      6.94628         0.001240     -0.000049     -0.014600
     -0.74745     -1.33809      7.78019        -0.001059      0.005403      0.001764
     -0.52565     -1.04387     11.89503        -0.001807      0.001433     -0.003764
     -4.37354      1.95755      9.66857        -0.002291      0.015996     -0.003809
      0.73263     -3.49089      7.67519        -0.010443     -0.002681      0.003699
      0.83806      5.57935      6.67147        -0.003891      0.005028      0.005390
      0.78542      1.12643      2.98504         0.002777      0.006895     -0.024039
      0.88567     -1.85735      9.82034         0.004047      0.005453     -0.003421
      0.88033      1.45002      6.79776        -0.000021     -0.000396      0.030813
      1.43696     -4.94173      9.80029        -0.007989     -0.006798      0.001431
      1.92035     -1.16719      7.49022        -0.000445     -0.010439     -0.010703
      1.93152     -0.37052      4.87155        -0.029135      0.010469      0.001642
     -2.07077      1.07287     12.21293         0.001657      0.004053     -0.000079
     -5.85389     -1.31300      7.24045        -0.002354      0.003638     -0.000838
     -1.76969      5.90802      7.23140        -0.005774     -0.010052      0.010193
     -0.58895     -5.67292      8.17014         0.000427     -0.012604     -0.002406
      3.69462      0.91369      6.68959        -0.005250      0.001465      0.007232
      4.55473      3.40541      6.98356        -0.002661      0.003629     -0.004529
     -4.61351     -1.82210      8.16320        -0.007462      0.013086      0.005361
     -1.87583     -0.24582      8.20094        -0.005455      0.004939      0.000280
     -1.86847     -0.30477     11.36593        -0.004351      0.004296      0.001748
     -0.67696      5.04413      6.40115        -0.005034      0.009051     -0.000444
     -0.59531      1.95540      6.48742         0.007499     -0.008488      0.007380
     -0.54674      1.96812      3.33421         0.005273     -0.001332     -0.002138
      0.73028     -1.93033      8.20983        -0.004059     -0.001160     -0.005467
      0.76258     -1.93202     11.42867        -0.000631      0.005816     -0.006894
      0.87311     -5.00019      8.28657        -0.008080     -0.005339      0.000376
      2.08022      0.25167      3.40452        -0.014616     -0.000649     -0.003219
      4.92241      1.88195      6.47672        -0.008887      0.001801      0.004291
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52619043 eV

  ML energy  without entropy=     -320.52619043  ML energy(sigma->0) =     -320.52619043

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.12200201 E(eV): -.32052619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      684  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37736   -12.58012   -14.43074     1.41983    -1.36652    -0.47762
  in kB     -26.63872   -25.05115   -28.73635     2.82735    -2.72119    -0.95109
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.639     -25.051     -28.736       2.827      -2.721      -0.951
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12145      0.25526      6.51214        -0.008477      0.001182      0.006394
      0.32538     -4.04785      4.77829         0.022188     -0.007377     -0.004641
      1.13169     -2.90076      4.74555         0.053939     -0.031817     -0.010938
      0.47893     -2.02984      4.95479         0.020576     -0.000010     -0.011924
     -2.38428      4.10248      8.64422         0.019454     -0.017311     -0.001271
      1.88159     -2.93615      5.55482         0.008477     -0.008081      0.001873
     -5.03711     -1.71457      9.73132        -0.005017      0.021458      0.001866
     -4.21355     -3.36047      7.81910        -0.005347      0.004857      0.015870
     -3.34726     -0.84919      7.87717        -0.002288      0.003034     -0.002984
     -1.75967      0.12984      9.79296        -0.007150      0.001993      0.000696
     -1.73718      1.36345      2.42427        -0.004169      0.006227      0.003801
     -1.73454      1.14024      7.35951        -0.004559      0.006282      0.004020
     -0.98468      1.84840      4.89849         0.021292     -0.022908      0.002039
     -0.80956      3.52071      6.94617         0.001256     -0.000046     -0.014581
     -0.74746     -1.33805      7.78020        -0.001048      0.005421      0.001768
     -0.52567     -1.04386     11.89500        -0.001809      0.001448     -0.003767
     -4.37356      1.95768      9.66854        -0.002308      0.016184     -0.003821
      0.73255     -3.49091      7.67522        -0.010474     -0.002682      0.003706
      0.83803      5.57939      6.67151        -0.003878      0.005009      0.005369
      0.78544      1.12649      2.98485         0.002760      0.006883     -0.023991
      0.88570     -1.85730      9.82031         0.004037      0.005438     -0.003411
      0.88033      1.45002      6.79800        -0.000030     -0.000421      0.030729
      1.43690     -4.94179      9.80030        -0.007895     -0.006739      0.001438
      1.92035     -1.16727      7.49013        -0.000441     -0.010442     -0.010692
      1.93129     -0.37043      4.87157        -0.029204      0.010400      0.001628
     -2.07076      1.07291     12.21293         0.001617      0.004047     -0.000074
     -5.85391     -1.31297      7.24044        -0.002363      0.003599     -0.000836
     -1.76974      5.90794      7.23148        -0.005733     -0.009991      0.010149
     -0.58894     -5.67302      8.17012         0.000426     -0.012591     -0.002246
      3.69458      0.91370      6.68965        -0.005244      0.001425      0.007092
      4.55471      3.40544      6.98352        -0.002712      0.003605     -0.004528
     -4.61354     -1.82204      8.16323        -0.007445      0.013026      0.005322
     -1.87586     -0.24580      8.20094        -0.005464      0.004947      0.000272
     -1.86848     -0.30476     11.36594        -0.004363      0.004308      0.001734
     -0.67698      5.04417      6.40115        -0.005014      0.009043     -0.000471
     -0.59528      1.95536      6.48745         0.007481     -0.008480      0.007349
     -0.54672      1.96812      3.33420         0.005227     -0.001356     -0.002126
      0.73027     -1.93034      8.20981        -0.004061     -0.001161     -0.005448
      0.76257     -1.93200     11.42864        -0.000668      0.005779     -0.006878
      0.87307     -5.00021      8.28657        -0.008065     -0.005316      0.000442
      2.08015      0.25166      3.40451        -0.014619     -0.000648     -0.003184
      4.92237      1.88196      6.47674        -0.008881      0.001786      0.004256
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52635081 eV

  ML energy  without entropy=     -320.52635081  ML energy(sigma->0) =     -320.52635081

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.12381782 E(eV): -.32052635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      685  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37666   -12.58107   -14.43071     1.41846    -1.36634    -0.47858
  in kB     -26.63732   -25.05305   -28.73628     2.82462    -2.72083    -0.95300
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.637     -25.053     -28.736       2.825      -2.721      -0.953
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12141      0.25526      6.51217        -0.008495      0.001130      0.006328
      0.32561     -4.04793      4.77824         0.022204     -0.007272     -0.004593
      1.13225     -2.90109      4.74544         0.054042     -0.031794     -0.010864
      0.47978     -2.02985      4.95429         0.020642      0.000016     -0.011891
     -2.38348      4.10176      8.64417         0.019471     -0.017319     -0.001253
      1.88194     -2.93649      5.55490         0.008510     -0.008103      0.001881
     -5.03715     -1.71440      9.73133        -0.004996      0.021404      0.001849
     -4.21359     -3.36044      7.81923        -0.005352      0.004824      0.015829
     -3.34728     -0.84916      7.87714        -0.002278      0.003005     -0.003002
     -1.75972      0.12985      9.79296        -0.007163      0.002011      0.000690
     -1.73721      1.36350      2.42430        -0.004206      0.006197      0.003830
     -1.73458      1.14029      7.35954        -0.004555      0.006282      0.004012
     -0.98451      1.84823      4.89851         0.021235     -0.022866      0.002037
     -0.80955      3.52071      6.94605         0.001271     -0.000044     -0.014563
     -0.74747     -1.33801      7.78021        -0.001037      0.005439      0.001773
     -0.52568     -1.04385     11.89497        -0.001811      0.001463     -0.003770
     -4.37358      1.95780      9.66851        -0.002327      0.016371     -0.003833
      0.73246     -3.49093      7.67524        -0.010504     -0.002683      0.003713
      0.83800      5.57943      6.67156        -0.003864      0.004991      0.005348
      0.78547      1.12654      2.98467         0.002744      0.006872     -0.023943
      0.88573     -1.85726      9.82029         0.004027      0.005423     -0.003401
      0.88033      1.45002      6.79824        -0.000039     -0.000445      0.030647
      1.43683     -4.94184      9.80032        -0.007801     -0.006681      0.001445
      1.92034     -1.16735      7.49005        -0.000438     -0.010445     -0.010682
      1.93106     -0.37035      4.87158        -0.029273      0.010332      0.001614
     -2.07075      1.07294     12.21293         0.001576      0.004040     -0.000069
     -5.85393     -1.31294      7.24043        -0.002371      0.003559     -0.000835
     -1.76978      5.90786      7.23156        -0.005693     -0.009931      0.010105
     -0.58894     -5.67312      8.17010         0.000424     -0.012577     -0.002086
      3.69454      0.91371      6.68971        -0.005238      0.001385      0.006953
      4.55469      3.40547      6.98349        -0.002763      0.003580     -0.004527
     -4.61358     -1.82198      8.16325        -0.007429      0.012967      0.005283
     -1.87588     -0.24578      8.20094        -0.005472      0.004955      0.000264
     -1.86850     -0.30474     11.36595        -0.004375      0.004320      0.001720
     -0.67700      5.04421      6.40115        -0.004994      0.009034     -0.000497
     -0.59525      1.95532      6.48748         0.007462     -0.008473      0.007319
     -0.54669      1.96811      3.33419         0.005181     -0.001381     -0.002114
      0.73025     -1.93034      8.20978        -0.004064     -0.001161     -0.005429
      0.76257     -1.93197     11.42861        -0.000705      0.005743     -0.006863
      0.87304     -5.00024      8.28657        -0.008049     -0.005293      0.000507
      2.08009      0.25166      3.40449        -0.014622     -0.000647     -0.003150
      4.92233      1.88196      6.47676        -0.008875      0.001771      0.004220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52651114 eV

  ML energy  without entropy=     -320.52651114  ML energy(sigma->0) =     -320.52651114

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.12563391 E(eV): -.32052651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      686  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37597   -12.58203   -14.43067     1.41710    -1.36616    -0.47953
  in kB     -26.63595   -25.05495   -28.73621     2.82190    -2.72047    -0.95490
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.636     -25.055     -28.736       2.822      -2.720      -0.955
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12138      0.25527      6.51220        -0.008513      0.001078      0.006261
      0.32584     -4.04801      4.77819         0.022221     -0.007166     -0.004546
      1.13280     -2.90142      4.74532         0.054146     -0.031773     -0.010790
      0.48064     -2.02985      4.95379         0.020707      0.000044     -0.011858
     -2.38267      4.10104      8.64411         0.019488     -0.017327     -0.001235
      1.88229     -2.93682      5.55497         0.008544     -0.008125      0.001888
     -5.03719     -1.71423      9.73135        -0.004974      0.021350      0.001831
     -4.21363     -3.36040      7.81935        -0.005356      0.004792      0.015788
     -3.34729     -0.84914      7.87712        -0.002269      0.002977     -0.003019
     -1.75978      0.12987      9.79297        -0.007176      0.002029      0.000684
     -1.73724      1.36355      2.42433        -0.004242      0.006168      0.003859
     -1.73462      1.14034      7.35957        -0.004552      0.006282      0.004004
     -0.98435      1.84805      4.89852         0.021179     -0.022825      0.002034
     -0.80954      3.52071      6.94594         0.001286     -0.000041     -0.014544
     -0.74747     -1.33797      7.78023        -0.001026      0.005457      0.001777
     -0.52569     -1.04383     11.89494        -0.001813      0.001478     -0.003773
     -4.37360      1.95792      9.66848        -0.002346      0.016557     -0.003844
      0.73238     -3.49095      7.67527        -0.010533     -0.002684      0.003719
      0.83797      5.57947      6.67160        -0.003850      0.004973      0.005327
      0.78549      1.12659      2.98448         0.002728      0.006860     -0.023896
      0.88576     -1.85722      9.82026         0.004017      0.005408     -0.003392
      0.88033      1.45001      6.79849        -0.000049     -0.000468      0.030566
      1.43677     -4.94189      9.80033        -0.007708     -0.006623      0.001452
      1.92034     -1.16744      7.48997        -0.000435     -0.010447     -0.010671
      1.93083     -0.37027      4.87159        -0.029343      0.010264      0.001600
     -2.07073      1.07297     12.21292         0.001536      0.004033     -0.000064
     -5.85394     -1.31291      7.24043        -0.002380      0.003520     -0.000834
     -1.76983      5.90778      7.23164        -0.005652     -0.009871      0.010062
     -0.58894     -5.67322      8.17008         0.000422     -0.012563     -0.001928
      3.69450      0.91372      6.68977        -0.005233      0.001345      0.006814
      4.55467      3.40550      6.98345        -0.002814      0.003556     -0.004526
     -4.61361     -1.82193      8.16328        -0.007412      0.012908      0.005245
     -1.87591     -0.24575      8.20094        -0.005481      0.004963      0.000256
     -1.86852     -0.30472     11.36596        -0.004387      0.004332      0.001706
     -0.67703      5.04425      6.40115        -0.004975      0.009026     -0.000523
     -0.59521      1.95528      6.48752         0.007444     -0.008466      0.007289
     -0.54667      1.96810      3.33418         0.005135     -0.001405     -0.002103
      0.73023     -1.93035      8.20976        -0.004066     -0.001161     -0.005410
      0.76257     -1.93195     11.42858        -0.000742      0.005706     -0.006847
      0.87300     -5.00026      8.28658        -0.008034     -0.005270      0.000572
      2.08002      0.25166      3.40448        -0.014625     -0.000646     -0.003115
      4.92229      1.88197      6.47678        -0.008870      0.001756      0.004185
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52667142 eV

  ML energy  without entropy=     -320.52667142  ML energy(sigma->0) =     -320.52667142

      MLFF:  cpu time      0.0105: real time      0.0130
     LOOP+:  cpu time      0.0105: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.12745030 E(eV): -.32052667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      687  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37529   -12.58298   -14.43063     1.41573    -1.36598    -0.48048
  in kB     -26.63460   -25.05685   -28.73613     2.81919    -2.72012    -0.95679
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.634     -25.057     -28.736       2.819      -2.720      -0.957
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12134      0.25528      6.51223        -0.008531      0.001027      0.006195
      0.32607     -4.04809      4.77815         0.022237     -0.007062     -0.004499
      1.13336     -2.90175      4.74521         0.054250     -0.031754     -0.010716
      0.48149     -2.02985      4.95330         0.020774      0.000071     -0.011826
     -2.38186      4.10032      8.64406         0.019506     -0.017336     -0.001218
      1.88265     -2.93716      5.55505         0.008578     -0.008148      0.001896
     -5.03723     -1.71406      9.73136        -0.004953      0.021297      0.001814
     -4.21367     -3.36036      7.81947        -0.005361      0.004760      0.015746
     -3.34731     -0.84912      7.87710        -0.002260      0.002949     -0.003036
     -1.75984      0.12988      9.79298        -0.007188      0.002047      0.000678
     -1.73727      1.36360      2.42436        -0.004278      0.006139      0.003888
     -1.73465      1.14039      7.35960        -0.004548      0.006281      0.003995
     -0.98418      1.84787      4.89854         0.021124     -0.022784      0.002031
     -0.80953      3.52071      6.94583         0.001300     -0.000039     -0.014525
     -0.74748     -1.33792      7.78024        -0.001015      0.005474      0.001781
     -0.52571     -1.04382     11.89491        -0.001815      0.001493     -0.003776
     -4.37361      1.95805      9.66845        -0.002366      0.016744     -0.003854
      0.73230     -3.49097      7.67530        -0.010562     -0.002685      0.003726
      0.83794      5.57951      6.67164        -0.003835      0.004955      0.005306
      0.78551      1.12665      2.98429         0.002712      0.006849     -0.023850
      0.88579     -1.85717      9.82023         0.004008      0.005393     -0.003382
      0.88033      1.45001      6.79873        -0.000058     -0.000491      0.030485
      1.43671     -4.94195      9.80034        -0.007616     -0.006565      0.001458
      1.92034     -1.16752      7.48988        -0.000431     -0.010449     -0.010660
      1.93061     -0.37019      4.87161        -0.029414      0.010197      0.001586
     -2.07072      1.07300     12.21292         0.001497      0.004027     -0.000059
     -5.85396     -1.31288      7.24042        -0.002389      0.003482     -0.000833
     -1.76987      5.90770      7.23172        -0.005611     -0.009812      0.010020
     -0.58893     -5.67331      8.17006         0.000419     -0.012549     -0.001770
      3.69445      0.91373      6.68982        -0.005227      0.001306      0.006676
      4.55465      3.40553      6.98342        -0.002864      0.003533     -0.004525
     -4.61364     -1.82187      8.16330        -0.007396      0.012849      0.005207
     -1.87593     -0.24573      8.20094        -0.005489      0.004970      0.000248
     -1.86854     -0.30470     11.36596        -0.004399      0.004343      0.001692
     -0.67705      5.04429      6.40114        -0.004956      0.009017     -0.000549
     -0.59518      1.95524      6.48755         0.007427     -0.008458      0.007259
     -0.54665      1.96810      3.33417         0.005090     -0.001430     -0.002092
      0.73021     -1.93035      8.20973        -0.004068     -0.001161     -0.005392
      0.76256     -1.93192     11.42855        -0.000778      0.005671     -0.006832
      0.87297     -5.00029      8.28658        -0.008019     -0.005247      0.000636
      2.07996      0.25165      3.40447        -0.014629     -0.000644     -0.003080
      4.92225      1.88198      6.47680        -0.008864      0.001741      0.004150
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52683167 eV

  ML energy  without entropy=     -320.52683167  ML energy(sigma->0) =     -320.52683167

      MLFF:  cpu time      0.0103: real time      0.0139
     LOOP+:  cpu time      0.0103: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.12926699 E(eV): -.32052683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      688  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37460   -12.58393   -14.43058     1.41437    -1.36580    -0.48144
  in kB     -26.63322   -25.05874   -28.73603     2.81647    -2.71975    -0.95870
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.633     -25.059     -28.736       2.816      -2.720      -0.959
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12130      0.25528      6.51226        -0.008550      0.000977      0.006130
      0.32630     -4.04816      4.77810         0.022254     -0.006958     -0.004452
      1.13393     -2.90208      4.74509         0.054354     -0.031736     -0.010642
      0.48235     -2.02985      4.95280         0.020840      0.000098     -0.011795
     -2.38105      4.09960      8.64401         0.019524     -0.017346     -0.001200
      1.88300     -2.93749      5.55513         0.008612     -0.008171      0.001904
     -5.03727     -1.71390      9.73138        -0.004932      0.021243      0.001797
     -4.21372     -3.36032      7.81960        -0.005365      0.004729      0.015706
     -3.34733     -0.84909      7.87707        -0.002247      0.002920     -0.003056
     -1.75989      0.12990      9.79298        -0.007200      0.002065      0.000673
     -1.73731      1.36365      2.42439        -0.004318      0.006111      0.003919
     -1.73469      1.14044      7.35963        -0.004545      0.006281      0.003986
     -0.98402      1.84769      4.89855         0.021069     -0.022743      0.002029
     -0.80952      3.52071      6.94571         0.001314     -0.000037     -0.014506
     -0.74749     -1.33788      7.78025        -0.001004      0.005491      0.001785
     -0.52572     -1.04381     11.89488        -0.001816      0.001507     -0.003779
     -4.37363      1.95818      9.66842        -0.002387      0.016930     -0.003864
      0.73222     -3.49100      7.67533        -0.010591     -0.002686      0.003732
      0.83791      5.57955      6.67168        -0.003820      0.004937      0.005285
      0.78553      1.12670      2.98410         0.002696      0.006838     -0.023804
      0.88583     -1.85713      9.82021         0.003998      0.005379     -0.003373
      0.88033      1.45001      6.79896        -0.000067     -0.000513      0.030405
      1.43665     -4.94200      9.80035        -0.007524     -0.006507      0.001465
      1.92033     -1.16760      7.48980        -0.000428     -0.010451     -0.010650
      1.93038     -0.37011      4.87162        -0.029485      0.010130      0.001572
     -2.07071      1.07303     12.21292         0.001457      0.004020     -0.000054
     -5.85398     -1.31286      7.24041        -0.002398      0.003443     -0.000831
     -1.76992      5.90762      7.23180        -0.005571     -0.009753      0.009978
     -0.58893     -5.67341      8.17004         0.000417     -0.012535     -0.001613
      3.69441      0.91374      6.68988        -0.005222      0.001267      0.006539
      4.55463      3.40555      6.98338        -0.002913      0.003509     -0.004524
     -4.61368     -1.82181      8.16332        -0.007380      0.012791      0.005170
     -1.87596     -0.24571      8.20095        -0.005498      0.004977      0.000240
     -1.86856     -0.30468     11.36597        -0.004411      0.004354      0.001678
     -0.67707      5.04433      6.40114        -0.004937      0.009008     -0.000573
     -0.59515      1.95521      6.48758         0.007409     -0.008451      0.007229
     -0.54662      1.96809      3.33416         0.005045     -0.001454     -0.002081
      0.73019     -1.93036      8.20971        -0.004069     -0.001161     -0.005374
      0.76256     -1.93189     11.42852        -0.000814      0.005635     -0.006817
      0.87293     -5.00031      8.28658        -0.008004     -0.005224      0.000699
      2.07989      0.25165      3.40445        -0.014633     -0.000642     -0.003046
      4.92221      1.88199      6.47681        -0.008858      0.001727      0.004115
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52699188 eV

  ML energy  without entropy=     -320.52699188  ML energy(sigma->0) =     -320.52699188

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.13108400 E(eV): -.32052699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      689  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37395   -12.58489   -14.43054     1.41302    -1.36562    -0.48238
  in kB     -26.63192   -25.06065   -28.73595     2.81378    -2.71940    -0.96057
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.632     -25.061     -28.736       2.814      -2.719      -0.961
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12126      0.25529      6.51229        -0.008568      0.000927      0.006064
      0.32653     -4.04824      4.77805         0.022270     -0.006854     -0.004405
      1.13449     -2.90241      4.74498         0.054458     -0.031719     -0.010569
      0.48321     -2.02985      4.95231         0.020908      0.000125     -0.011763
     -2.38024      4.09888      8.64396         0.019542     -0.017357     -0.001183
      1.88335     -2.93783      5.55521         0.008646     -0.008195      0.001911
     -5.03731     -1.71373      9.73139        -0.004911      0.021190      0.001780
     -4.21376     -3.36028      7.81972        -0.005369      0.004698      0.015665
     -3.34735     -0.84907      7.87705        -0.002238      0.002892     -0.003072
     -1.75995      0.12991      9.79299        -0.007213      0.002082      0.000667
     -1.73734      1.36370      2.42442        -0.004354      0.006082      0.003948
     -1.73472      1.14049      7.35966        -0.004541      0.006280      0.003978
     -0.98385      1.84751      4.89857         0.021015     -0.022702      0.002026
     -0.80951      3.52071      6.94560         0.001327     -0.000034     -0.014487
     -0.74750     -1.33784      7.78027        -0.000994      0.005508      0.001789
     -0.52574     -1.04380     11.89485        -0.001818      0.001522     -0.003782
     -4.37365      1.95830      9.66839        -0.002409      0.017116     -0.003873
      0.73214     -3.49102      7.67536        -0.010619     -0.002687      0.003738
      0.83788      5.57959      6.67172        -0.003804      0.004920      0.005263
      0.78555      1.12675      2.98392         0.002680      0.006828     -0.023760
      0.88586     -1.85709      9.82018         0.003988      0.005364     -0.003364
      0.88033      1.45000      6.79920        -0.000075     -0.000534      0.030327
      1.43659     -4.94205      9.80036        -0.007433     -0.006450      0.001471
      1.92033     -1.16768      7.48972        -0.000426     -0.010452     -0.010639
      1.93015     -0.37003      4.87163        -0.029557      0.010063      0.001558
     -2.07069      1.07306     12.21292         0.001417      0.004013     -0.000050
     -5.85400     -1.31283      7.24041        -0.002406      0.003405     -0.000830
     -1.76996      5.90755      7.23188        -0.005531     -0.009695      0.009937
     -0.58893     -5.67351      8.17003         0.000415     -0.012521     -0.001456
      3.69437      0.91375      6.68993        -0.005217      0.001229      0.006402
      4.55461      3.40558      6.98335        -0.002963      0.003485     -0.004523
     -4.61371     -1.82175      8.16335        -0.007365      0.012733      0.005133
     -1.87598     -0.24569      8.20095        -0.005506      0.004984      0.000232
     -1.86858     -0.30466     11.36598        -0.004423      0.004364      0.001664
     -0.67709      5.04437      6.40114        -0.004918      0.009000     -0.000598
     -0.59511      1.95517      6.48761         0.007391     -0.008444      0.007200
     -0.54660      1.96809      3.33415         0.005000     -0.001477     -0.002070
      0.73018     -1.93036      8.20968        -0.004071     -0.001160     -0.005356
      0.76256     -1.93187     11.42849        -0.000850      0.005600     -0.006802
      0.87290     -5.00033      8.28658        -0.007990     -0.005201      0.000762
      2.07983      0.25165      3.40444        -0.014637     -0.000640     -0.003012
      4.92217      1.88200      6.47683        -0.008853      0.001712      0.004080
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52715206 eV

  ML energy  without entropy=     -320.52715206  ML energy(sigma->0) =     -320.52715206

      MLFF:  cpu time      0.0098: real time      0.0183
     LOOP+:  cpu time      0.0098: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.13290133 E(eV): -.32052715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      690  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37331   -12.58585   -14.43050     1.41167    -1.36544    -0.48331
  in kB     -26.63065   -25.06255   -28.73587     2.81110    -2.71905    -0.96243
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.630     -25.062     -28.736       2.811      -2.719      -0.962
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12122      0.25529      6.51232        -0.008587      0.000878      0.005998
      0.32676     -4.04831      4.77800         0.022285     -0.006752     -0.004358
      1.13505     -2.90274      4.74487         0.054562     -0.031703     -0.010496
      0.48407     -2.02985      4.95182         0.020976      0.000152     -0.011733
     -2.37943      4.09816      8.64390         0.019561     -0.017368     -0.001165
      1.88371     -2.93817      5.55529         0.008680     -0.008219      0.001919
     -5.03735     -1.71356      9.73141        -0.004890      0.021137      0.001764
     -4.21380     -3.36025      7.81984        -0.005374      0.004667      0.015624
     -3.34736     -0.84905      7.87703        -0.002230      0.002864     -0.003089
     -1.76000      0.12993      9.79299        -0.007225      0.002099      0.000661
     -1.73737      1.36374      2.42445        -0.004389      0.006053      0.003977
     -1.73476      1.14054      7.35969        -0.004538      0.006279      0.003969
     -0.98369      1.84733      4.89859         0.020962     -0.022661      0.002023
     -0.80950      3.52071      6.94549         0.001340     -0.000032     -0.014468
     -0.74751     -1.33780      7.78028        -0.000983      0.005524      0.001792
     -0.52575     -1.04379     11.89482        -0.001820      0.001537     -0.003785
     -4.37367      1.95843      9.66836        -0.002432      0.017301     -0.003881
      0.73206     -3.49104      7.67539        -0.010646     -0.002687      0.003744
      0.83785      5.57963      6.67176        -0.003788      0.004902      0.005242
      0.78557      1.12681      2.98373         0.002664      0.006817     -0.023715
      0.88589     -1.85705      9.82015         0.003979      0.005350     -0.003355
      0.88033      1.45000      6.79944        -0.000084     -0.000555      0.030249
      1.43653     -4.94210      9.80037        -0.007343     -0.006394      0.001478
      1.92033     -1.16776      7.48963        -0.000423     -0.010453     -0.010628
      1.92992     -0.36995      4.87164        -0.029630      0.009997      0.001545
     -2.07068      1.07309     12.21292         0.001377      0.004006     -0.000045
     -5.85402     -1.31280      7.24040        -0.002415      0.003367     -0.000829
     -1.77001      5.90747      7.23196        -0.005491     -0.009637      0.009896
     -0.58892     -5.67361      8.17001         0.000412     -0.012506     -0.001301
      3.69433      0.91376      6.68998        -0.005212      0.001191      0.006266
      4.55459      3.40561      6.98331        -0.003011      0.003462     -0.004523
     -4.61374     -1.82170      8.16337        -0.007349      0.012676      0.005096
     -1.87600     -0.24567      8.20095        -0.005515      0.004991      0.000224
     -1.86860     -0.30464     11.36599        -0.004435      0.004375      0.001650
     -0.67711      5.04441      6.40114        -0.004900      0.008991     -0.000622
     -0.59508      1.95513      6.48765         0.007374     -0.008436      0.007171
     -0.54658      1.96808      3.33414         0.004956     -0.001501     -0.002060
      0.73016     -1.93037      8.20966        -0.004073     -0.001159     -0.005339
      0.76256     -1.93184     11.42846        -0.000885      0.005565     -0.006788
      0.87286     -5.00036      8.28659        -0.007975     -0.005178      0.000825
      2.07976      0.25165      3.40442        -0.014642     -0.000638     -0.002978
      4.92213      1.88200      6.47685        -0.008847      0.001698      0.004045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52731223 eV

  ML energy  without entropy=     -320.52731223  ML energy(sigma->0) =     -320.52731223

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.13471899 E(eV): -.32052731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      691  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37268   -12.58680   -14.43046     1.41033    -1.36527    -0.48424
  in kB     -26.62940   -25.06446   -28.73578     2.80843    -2.71869    -0.96428
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.629     -25.064     -28.736       2.808      -2.719      -0.964
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12118      0.25529      6.51234        -0.008605      0.000830      0.005933
      0.32699     -4.04838      4.77796         0.022301     -0.006650     -0.004311
      1.13561     -2.90307      4.74476         0.054667     -0.031689     -0.010424
      0.48493     -2.02984      4.95133         0.021045      0.000178     -0.011702
     -2.37862      4.09744      8.64385         0.019580     -0.017380     -0.001148
      1.88407     -2.93851      5.55537         0.008714     -0.008243      0.001926
     -5.03739     -1.71340      9.73142        -0.004869      0.021084      0.001748
     -4.21384     -3.36021      7.81997        -0.005378      0.004636      0.015584
     -3.34738     -0.84902      7.87700        -0.002222      0.002837     -0.003105
     -1.76006      0.12995      9.79300        -0.007237      0.002116      0.000655
     -1.73740      1.36379      2.42448        -0.004424      0.006025      0.004005
     -1.73479      1.14059      7.35972        -0.004535      0.006278      0.003960
     -0.98352      1.84716      4.89860         0.020910     -0.022621      0.002021
     -0.80949      3.52071      6.94537         0.001352     -0.000030     -0.014448
     -0.74751     -1.33775      7.78030        -0.000973      0.005541      0.001796
     -0.52577     -1.04378     11.89479        -0.001821      0.001551     -0.003789
     -4.37369      1.95857      9.66833        -0.002456      0.017487     -0.003889
      0.73197     -3.49106      7.67542        -0.010673     -0.002688      0.003750
      0.83782      5.57966      6.67181        -0.003773      0.004884      0.005220
      0.78559      1.12686      2.98355         0.002649      0.006806     -0.023672
      0.88592     -1.85701      9.82013         0.003969      0.005336     -0.003346
      0.88033      1.45000      6.79968        -0.000092     -0.000575      0.030171
      1.43647     -4.94215      9.80038        -0.007253     -0.006338      0.001484
      1.92032     -1.16784      7.48955        -0.000420     -0.010453     -0.010618
      1.92969     -0.36987      4.87166        -0.029703      0.009931      0.001531
     -2.07067      1.07313     12.21292         0.001337      0.004000     -0.000041
     -5.85404     -1.31277      7.24039        -0.002423      0.003329     -0.000827
     -1.77005      5.90739      7.23203        -0.005451     -0.009579      0.009855
     -0.58892     -5.67371      8.17000         0.000409     -0.012492     -0.001146
      3.69429      0.91377      6.69004        -0.005207      0.001153      0.006131
      4.55456      3.40564      6.98328        -0.003060      0.003439     -0.004522
     -4.61378     -1.82164      8.16339        -0.007333      0.012619      0.005060
     -1.87603     -0.24564      8.20095        -0.005523      0.004998      0.000216
     -1.86862     -0.30462     11.36600        -0.004446      0.004385      0.001636
     -0.67714      5.04445      6.40113        -0.004881      0.008982     -0.000646
     -0.59505      1.95509      6.48768         0.007356     -0.008429      0.007143
     -0.54656      1.96807      3.33414         0.004912     -0.001524     -0.002050
      0.73014     -1.93037      8.20964        -0.004075     -0.001158     -0.005321
      0.76255     -1.93182     11.42843        -0.000920      0.005530     -0.006774
      0.87282     -5.00038      8.28659        -0.007961     -0.005156      0.000887
      2.07970      0.25164      3.40441        -0.014646     -0.000636     -0.002944
      4.92209      1.88201      6.47687        -0.008842      0.001684      0.004010
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52747238 eV

  ML energy  without entropy=     -320.52747238  ML energy(sigma->0) =     -320.52747238

      MLFF:  cpu time      0.0101: real time      0.0203
     LOOP+:  cpu time      0.0101: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.13653700 E(eV): -.32052747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      692  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37206   -12.58776   -14.43041     1.40899    -1.36509    -0.48516
  in kB     -26.62818   -25.06637   -28.73570     2.80576    -2.71834    -0.96612
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.628     -25.066     -28.736       2.806      -2.718      -0.966
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12114      0.25530      6.51237        -0.008624      0.000783      0.005868
      0.32722     -4.04845      4.77791         0.022316     -0.006549     -0.004264
      1.13617     -2.90340      4.74465         0.054773     -0.031675     -0.010352
      0.48580     -2.02984      4.95084         0.021114      0.000204     -0.011672
     -2.37781      4.09672      8.64380         0.019599     -0.017393     -0.001131
      1.88442     -2.93885      5.55545         0.008749     -0.008268      0.001933
     -5.03742     -1.71323      9.73143        -0.004848      0.021031      0.001732
     -4.21388     -3.36017      7.82009        -0.005382      0.004605      0.015544
     -3.34740     -0.84900      7.87698        -0.002215      0.002810     -0.003121
     -1.76012      0.12996      9.79300        -0.007249      0.002133      0.000649
     -1.73744      1.36384      2.42451        -0.004459      0.005997      0.004033
     -1.73483      1.14063      7.35976        -0.004531      0.006277      0.003951
     -0.98336      1.84698      4.89862         0.020858     -0.022580      0.002018
     -0.80948      3.52071      6.94526         0.001364     -0.000027     -0.014428
     -0.74752     -1.33771      7.78031        -0.000963      0.005557      0.001800
     -0.52578     -1.04377     11.89476        -0.001823      0.001566     -0.003792
     -4.37371      1.95870      9.66830        -0.002481      0.017671     -0.003896
      0.73189     -3.49108      7.67545        -0.010700     -0.002688      0.003756
      0.83779      5.57970      6.67185        -0.003757      0.004866      0.005199
      0.78561      1.12691      2.98336         0.002633      0.006796     -0.023629
      0.88595     -1.85696      9.82010         0.003960      0.005321     -0.003338
      0.88033      1.44999      6.79991        -0.000101     -0.000595      0.030095
      1.43641     -4.94220      9.80039        -0.007164     -0.006282      0.001490
      1.92032     -1.16792      7.48947        -0.000418     -0.010453     -0.010607
      1.92946     -0.36979      4.87167        -0.029777      0.009865      0.001518
     -2.07066      1.07316     12.21292         0.001298      0.003993     -0.000037
     -5.85406     -1.31275      7.24039        -0.002432      0.003292     -0.000825
     -1.77009      5.90732      7.23211        -0.005411     -0.009521      0.009815
     -0.58892     -5.67380      8.16999         0.000406     -0.012477     -0.000992
      3.69425      0.91378      6.69009        -0.005202      0.001115      0.005996
      4.55454      3.40566      6.98324        -0.003108      0.003416     -0.004521
     -4.61381     -1.82158      8.16342        -0.007318      0.012562      0.005024
     -1.87605     -0.24562      8.20095        -0.005531      0.005005      0.000208
     -1.86864     -0.30460     11.36600        -0.004458      0.004396      0.001621
     -0.67716      5.04449      6.40113        -0.004862      0.008974     -0.000669
     -0.59501      1.95506      6.48771         0.007339     -0.008421      0.007114
     -0.54653      1.96807      3.33413         0.004869     -0.001547     -0.002040
      0.73012     -1.93038      8.20961        -0.004076     -0.001157     -0.005304
      0.76255     -1.93179     11.42840        -0.000955      0.005496     -0.006759
      0.87279     -5.00040      8.28659        -0.007947     -0.005133      0.000948
      2.07964      0.25164      3.40440        -0.014651     -0.000633     -0.002910
      4.92206      1.88202      6.47689        -0.008836      0.001670      0.003975
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52763253 eV

  ML energy  without entropy=     -320.52763253  ML energy(sigma->0) =     -320.52763253

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.13835537 E(eV): -.32052763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      693  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37146   -12.58872   -14.43037     1.40765    -1.36491    -0.48608
  in kB     -26.62698   -25.06828   -28.73561     2.80310    -2.71799    -0.96795
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.627     -25.068     -28.736       2.803      -2.718      -0.968
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12110      0.25530      6.51240        -0.008642      0.000736      0.005803
      0.32745     -4.04853      4.77787         0.022330     -0.006449     -0.004217
      1.13674     -2.90373      4.74454         0.054879     -0.031663     -0.010281
      0.48667     -2.02983      4.95035         0.021184      0.000230     -0.011642
     -2.37700      4.09600      8.64376         0.019619     -0.017406     -0.001113
      1.88478     -2.93919      5.55552         0.008783     -0.008294      0.001941
     -5.03746     -1.71307      9.73145        -0.004828      0.020979      0.001716
     -4.21392     -3.36014      7.82021        -0.005386      0.004575      0.015504
     -3.34742     -0.84898      7.87696        -0.002207      0.002783     -0.003136
     -1.76017      0.12998      9.79301        -0.007261      0.002150      0.000643
     -1.73747      1.36389      2.42454        -0.004493      0.005969      0.004061
     -1.73486      1.14068      7.35979        -0.004528      0.006275      0.003942
     -0.98320      1.84680      4.89863         0.020807     -0.022540      0.002016
     -0.80947      3.52071      6.94515         0.001375     -0.000025     -0.014409
     -0.74753     -1.33767      7.78032        -0.000953      0.005573      0.001804
     -0.52579     -1.04375     11.89473        -0.001824      0.001580     -0.003795
     -4.37372      1.95883      9.66827        -0.002507      0.017855     -0.003902
      0.73181     -3.49110      7.67548        -0.010726     -0.002688      0.003762
      0.83776      5.57974      6.67189        -0.003742      0.004848      0.005177
      0.78563      1.12697      2.98318         0.002618      0.006786     -0.023587
      0.88598     -1.85692      9.82007         0.003950      0.005307     -0.003329
      0.88033      1.44999      6.80015        -0.000109     -0.000614      0.030020
      1.43635     -4.94225      9.80041        -0.007075     -0.006226      0.001496
      1.92032     -1.16800      7.48939        -0.000416     -0.010452     -0.010597
      1.92923     -0.36971      4.87168        -0.029852      0.009800      0.001505
     -2.07065      1.07319     12.21292         0.001258      0.003986     -0.000033
     -5.85407     -1.31272      7.24038        -0.002440      0.003255     -0.000824
     -1.77014      5.90724      7.23219        -0.005371     -0.009463      0.009775
     -0.58891     -5.67390      8.16998         0.000403     -0.012462     -0.000839
      3.69421      0.91379      6.69013        -0.005197      0.001078      0.005862
      4.55452      3.40569      6.98321        -0.003156      0.003394     -0.004521
     -4.61384     -1.82153      8.16344        -0.007303      0.012506      0.004988
     -1.87608     -0.24560      8.20095        -0.005540      0.005011      0.000200
     -1.86866     -0.30458     11.36601        -0.004469      0.004406      0.001607
     -0.67718      5.04453      6.40113        -0.004844      0.008965     -0.000691
     -0.59498      1.95502      6.48774         0.007322     -0.008414      0.007086
     -0.54651      1.96806      3.33412         0.004826     -0.001569     -0.002030
      0.73010     -1.93038      8.20959        -0.004078     -0.001156     -0.005287
      0.76254     -1.93177     11.42837        -0.000990      0.005462     -0.006745
      0.87275     -5.00043      8.28659        -0.007933     -0.005110      0.001009
      2.07957      0.25164      3.40438        -0.014656     -0.000631     -0.002876
      4.92202      1.88203      6.47691        -0.008831      0.001656      0.003941
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52779267 eV

  ML energy  without entropy=     -320.52779267  ML energy(sigma->0) =     -320.52779267

      MLFF:  cpu time      0.0115: real time      0.0125
     LOOP+:  cpu time      0.0115: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.14017410 E(eV): -.32052779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      694  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37087   -12.58969   -14.43033     1.40632    -1.36474    -0.48699
  in kB     -26.62580   -25.07020   -28.73552     2.80045    -2.71764    -0.96977
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.626     -25.070     -28.735       2.800      -2.718      -0.970
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12106      0.25531      6.51243        -0.008661      0.000690      0.005738
      0.32768     -4.04859      4.77782         0.022344     -0.006350     -0.004170
      1.13730     -2.90405      4.74443         0.054986     -0.031653     -0.010211
      0.48754     -2.02982      4.94987         0.021254      0.000257     -0.011613
     -2.37619      4.09529      8.64371         0.019639     -0.017420     -0.001096
      1.88514     -2.93953      5.55560         0.008817     -0.008319      0.001948
     -5.03750     -1.71291      9.73146        -0.004808      0.020926      0.001701
     -4.21397     -3.36010      7.82033        -0.005390      0.004545      0.015464
     -3.34743     -0.84896      7.87693        -0.002199      0.002756     -0.003152
     -1.76023      0.12999      9.79301        -0.007273      0.002166      0.000637
     -1.73751      1.36393      2.42457        -0.004528      0.005941      0.004089
     -1.73490      1.14073      7.35982        -0.004525      0.006274      0.003932
     -0.98303      1.84663      4.89865         0.020757     -0.022500      0.002013
     -0.80946      3.52071      6.94504         0.001387     -0.000023     -0.014389
     -0.74754     -1.33762      7.78034        -0.000943      0.005588      0.001807
     -0.52581     -1.04374     11.89470        -0.001826      0.001595     -0.003798
     -4.37374      1.95897      9.66824        -0.002534      0.018039     -0.003908
      0.73173     -3.49112      7.67551        -0.010751     -0.002689      0.003768
      0.83773      5.57978      6.67193        -0.003727      0.004830      0.005156
      0.78566      1.12702      2.98299         0.002603      0.006776     -0.023545
      0.88601     -1.85688      9.82005         0.003941      0.005293     -0.003320
      0.88033      1.44998      6.80038        -0.000116     -0.000632      0.029945
      1.43630     -4.94230      9.80042        -0.006987     -0.006171      0.001501
      1.92031     -1.16809      7.48930        -0.000413     -0.010451     -0.010587
      1.92900     -0.36963      4.87169        -0.029927      0.009735      0.001491
     -2.07064      1.07322     12.21292         0.001219      0.003980     -0.000029
     -5.85409     -1.31269      7.24037        -0.002449      0.003218     -0.000822
     -1.77018      5.90717      7.23226        -0.005330     -0.009406      0.009735
     -0.58891     -5.67400      8.16997         0.000399     -0.012448     -0.000686
      3.69417      0.91380      6.69018        -0.005193      0.001041      0.005728
      4.55449      3.40572      6.98317        -0.003203      0.003371     -0.004520
     -4.61387     -1.82147      8.16346        -0.007288      0.012449      0.004953
     -1.87610     -0.24558      8.20095        -0.005548      0.005017      0.000192
     -1.86868     -0.30456     11.36602        -0.004480      0.004416      0.001593
     -0.67720      5.04457      6.40113        -0.004825      0.008956     -0.000714
     -0.59495      1.95498      6.48777         0.007305     -0.008407      0.007058
     -0.54649      1.96805      3.33411         0.004783     -0.001592     -0.002021
      0.73009     -1.93039      8.20957        -0.004079     -0.001155     -0.005271
      0.76254     -1.93174     11.42834        -0.001024      0.005428     -0.006732
      0.87272     -5.00045      8.28660        -0.007919     -0.005087      0.001069
      2.07951      0.25163      3.40437        -0.014661     -0.000628     -0.002842
      4.92198      1.88203      6.47692        -0.008825      0.001642      0.003906
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52795281 eV

  ML energy  without entropy=     -320.52795281  ML energy(sigma->0) =     -320.52795281

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.14199320 E(eV): -.32052795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      695  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37031   -12.59065   -14.43028     1.40500    -1.36456    -0.48790
  in kB     -26.62469   -25.07213   -28.73544     2.79782    -2.71729    -0.97157
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.625     -25.072     -28.735       2.798      -2.717      -0.972
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12102      0.25531      6.51245        -0.008680      0.000644      0.005674
      0.32791     -4.04866      4.77778         0.022355     -0.006251     -0.004122
      1.13787     -2.90438      4.74433         0.055093     -0.031644     -0.010140
      0.48841     -2.02982      4.94939         0.021324      0.000283     -0.011584
     -2.37538      4.09457      8.64366         0.019659     -0.017435     -0.001079
      1.88550     -2.93987      5.55568         0.008851     -0.008346      0.001955
     -5.03754     -1.71274      9.73148        -0.004788      0.020874      0.001686
     -4.21401     -3.36006      7.82045        -0.005394      0.004515      0.015424
     -3.34745     -0.84893      7.87691        -0.002191      0.002730     -0.003167
     -1.76028      0.13001      9.79302        -0.007285      0.002182      0.000631
     -1.73754      1.36398      2.42460        -0.004563      0.005913      0.004116
     -1.73493      1.14078      7.35985        -0.004521      0.006272      0.003923
     -0.98287      1.84645      4.89866         0.020707     -0.022460      0.002011
     -0.80945      3.52071      6.94493         0.001397     -0.000020     -0.014368
     -0.74754     -1.33758      7.78035        -0.000933      0.005604      0.001811
     -0.52582     -1.04373     11.89468        -0.001827      0.001609     -0.003802
     -4.37376      1.95910      9.66821        -0.002562      0.018222     -0.003913
      0.73164     -3.49114      7.67553        -0.010776     -0.002689      0.003773
      0.83770      5.57982      6.67197        -0.003712      0.004811      0.005134
      0.78568      1.12707      2.98281         0.002588      0.006766     -0.023504
      0.88604     -1.85684      9.82002         0.003932      0.005279     -0.003312
      0.88033      1.44998      6.80062        -0.000124     -0.000650      0.029871
      1.43624     -4.94235      9.80043        -0.006899     -0.006116      0.001507
      1.92031     -1.16817      7.48922        -0.000411     -0.010450     -0.010576
      1.92877     -0.36956      4.87170        -0.030004      0.009670      0.001478
     -2.07063      1.07325     12.21292         0.001180      0.003973     -0.000026
     -5.85411     -1.31267      7.24037        -0.002457      0.003182     -0.000820
     -1.77022      5.90710      7.23234        -0.005290     -0.009348      0.009696
     -0.58891     -5.67409      8.16996         0.000396     -0.012433     -0.000534
      3.69413      0.91381      6.69023        -0.005188      0.001004      0.005595
      4.55447      3.40574      6.98314        -0.003251      0.003349     -0.004520
     -4.61391     -1.82142      8.16348        -0.007274      0.012394      0.004918
     -1.87613     -0.24555      8.20095        -0.005557      0.005023      0.000184
     -1.86870     -0.30454     11.36602        -0.004491      0.004426      0.001579
     -0.67722      5.04461      6.40112        -0.004806      0.008948     -0.000736
     -0.59492      1.95495      6.48780         0.007288     -0.008399      0.007031
     -0.54647      1.96805      3.33410         0.004741     -0.001614     -0.002012
      0.73007     -1.93039      8.20954        -0.004080     -0.001153     -0.005254
      0.76254     -1.93172     11.42831        -0.001055      0.005394     -0.006719
      0.87268     -5.00047      8.28660        -0.007905     -0.005064      0.001128
      2.07944      0.25163      3.40436        -0.014667     -0.000625     -0.002809
      4.92194      1.88204      6.47694        -0.008820      0.001629      0.003872
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52811297 eV

  ML energy  without entropy=     -320.52811297  ML energy(sigma->0) =     -320.52811297

      MLFF:  cpu time      0.0102: real time      0.0219
     LOOP+:  cpu time      0.0102: real time      0.0219

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.14381269 E(eV): -.32052811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      696  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36975   -12.59162   -14.43024     1.40367    -1.36438    -0.48880
  in kB     -26.62356   -25.07406   -28.73535     2.79518    -2.71693    -0.97336
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.623     -25.074     -28.735       2.795      -2.717      -0.973
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12098      0.25531      6.51248        -0.008699      0.000600      0.005610
      0.32814     -4.04873      4.77773         0.022369     -0.006152     -0.004075
      1.13843     -2.90471      4.74422         0.055201     -0.031636     -0.010071
      0.48928     -2.02981      4.94891         0.021395      0.000310     -0.011555
     -2.37457      4.09385      8.64362         0.019680     -0.017450     -0.001062
      1.88586     -2.94021      5.55576         0.008885     -0.008372      0.001963
     -5.03757     -1.71258      9.73149        -0.004767      0.020821      0.001671
     -4.21405     -3.36003      7.82057        -0.005398      0.004486      0.015385
     -3.34747     -0.84891      7.87688        -0.002184      0.002704     -0.003182
     -1.76034      0.13003      9.79302        -0.007297      0.002199      0.000625
     -1.73758      1.36403      2.42463        -0.004597      0.005886      0.004143
     -1.73497      1.14083      7.35988        -0.004518      0.006270      0.003913
     -0.98271      1.84628      4.89868         0.020658     -0.022421      0.002008
     -0.80944      3.52071      6.94481         0.001407     -0.000018     -0.014348
     -0.74755     -1.33754      7.78037        -0.000923      0.005619      0.001814
     -0.52584     -1.04372     11.89465        -0.001828      0.001624     -0.003805
     -4.37378      1.95924      9.66818        -0.002591      0.018404     -0.003917
      0.73156     -3.49116      7.67556        -0.010801     -0.002689      0.003779
      0.83767      5.57985      6.67201        -0.003697      0.004793      0.005112
      0.78570      1.12712      2.98263         0.002573      0.006757     -0.023463
      0.88607     -1.85680      9.82000         0.003923      0.005266     -0.003304
      0.88033      1.44997      6.80085        -0.000132     -0.000667      0.029798
      1.43619     -4.94240      9.80044        -0.006812     -0.006062      0.001513
      1.92031     -1.16825      7.48914        -0.000410     -0.010449     -0.010566
      1.92854     -0.36948      4.87172        -0.030081      0.009606      0.001465
     -2.07062      1.07328     12.21292         0.001140      0.003966     -0.000022
     -5.85413     -1.31264      7.24036        -0.002465      0.003146     -0.000818
     -1.77026      5.90702      7.23242        -0.005249     -0.009290      0.009656
     -0.58890     -5.67419      8.16995         0.000392     -0.012418     -0.000383
      3.69409      0.91382      6.69028        -0.005184      0.000968      0.005463
      4.55445      3.40577      6.98310        -0.003297      0.003326     -0.004520
     -4.61394     -1.82136      8.16350        -0.007259      0.012338      0.004884
     -1.87615     -0.24553      8.20095        -0.005565      0.005028      0.000176
     -1.86872     -0.30452     11.36603        -0.004502      0.004436      0.001565
     -0.67724      5.04465      6.40112        -0.004788      0.008939     -0.000757
     -0.59488      1.95491      6.48784         0.007271     -0.008392      0.007004
     -0.54645      1.96804      3.33409         0.004699     -0.001636     -0.002003
      0.73005     -1.93040      8.20952        -0.004082     -0.001151     -0.005238
      0.76253     -1.93170     11.42828        -0.001089      0.005360     -0.006705
      0.87265     -5.00049      8.28661        -0.007892     -0.005041      0.001188
      2.07938      0.25163      3.40435        -0.014673     -0.000622     -0.002775
      4.92190      1.88205      6.47696        -0.008815      0.001615      0.003837
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52827314 eV

  ML energy  without entropy=     -320.52827314  ML energy(sigma->0) =     -320.52827314

      MLFF:  cpu time      0.0109: real time      0.0129
     LOOP+:  cpu time      0.0109: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.14563257 E(eV): -.32052827E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      697  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36920   -12.59259   -14.43020     1.40235    -1.36420    -0.48970
  in kB     -26.62247   -25.07599   -28.73527     2.79255    -2.71658    -0.97515
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.622     -25.076     -28.735       2.792      -2.717      -0.975
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12094      0.25532      6.51251        -0.008719      0.000556      0.005546
      0.32837     -4.04879      4.77769         0.022383     -0.006055     -0.004027
      1.13900     -2.90503      4.74411         0.055310     -0.031630     -0.010002
      0.49016     -2.02980      4.94843         0.021467      0.000336     -0.011527
     -2.37376      4.09313      8.64357         0.019701     -0.017467     -0.001045
      1.88623     -2.94055      5.55584         0.008920     -0.008399      0.001970
     -5.03761     -1.71242      9.73150        -0.004748      0.020769      0.001656
     -4.21409     -3.35999      7.82069        -0.005402      0.004456      0.015345
     -3.34748     -0.84889      7.87686        -0.002176      0.002678     -0.003196
     -1.76040      0.13004      9.79303        -0.007309      0.002215      0.000619
     -1.73761      1.36407      2.42467        -0.004631      0.005859      0.004170
     -1.73500      1.14088      7.35991        -0.004515      0.006268      0.003904
     -0.98255      1.84610      4.89869         0.020610     -0.022381      0.002005
     -0.80943      3.52071      6.94470         0.001417     -0.000016     -0.014327
     -0.74756     -1.33750      7.78038        -0.000914      0.005634      0.001818
     -0.52585     -1.04370     11.89462        -0.001829      0.001638     -0.003808
     -4.37380      1.95938      9.66815        -0.002622      0.018586     -0.003921
      0.73148     -3.49118      7.67559        -0.010826     -0.002689      0.003784
      0.83764      5.57989      6.67205        -0.003682      0.004774      0.005090
      0.78572      1.12718      2.98245         0.002558      0.006747     -0.023424
      0.88610     -1.85676      9.81997         0.003914      0.005252     -0.003296
      0.88033      1.44997      6.80108        -0.000139     -0.000684      0.029725
      1.43613     -4.94245      9.80045        -0.006726     -0.006008      0.001518
      1.92030     -1.16833      7.48906        -0.000408     -0.010447     -0.010556
      1.92831     -0.36941      4.87173        -0.030158      0.009541      0.001452
     -2.07061      1.07331     12.21292         0.001101      0.003960     -0.000019
     -5.85415     -1.31262      7.24036        -0.002474      0.003110     -0.000817
     -1.77030      5.90695      7.23249        -0.005209     -0.009232      0.009617
     -0.58890     -5.67429      8.16995         0.000389     -0.012403     -0.000232
      3.69405      0.91383      6.69032        -0.005179      0.000932      0.005331
      4.55442      3.40580      6.98307        -0.003344      0.003304     -0.004520
     -4.61397     -1.82131      8.16353        -0.007245      0.012283      0.004850
     -1.87617     -0.24551      8.20095        -0.005574      0.005034      0.000168
     -1.86874     -0.30451     11.36604        -0.004512      0.004446      0.001551
     -0.67727      5.04469      6.40112        -0.004769      0.008930     -0.000779
     -0.59485      1.95487      6.48787         0.007255     -0.008385      0.006977
     -0.54643      1.96803      3.33408         0.004658     -0.001658     -0.001994
      0.73003     -1.93040      8.20950        -0.004083     -0.001149     -0.005222
      0.76253     -1.93167     11.42825        -0.001123      0.005328     -0.006692
      0.87261     -5.00052      8.28661        -0.007879     -0.005018      0.001246
      2.07931      0.25163      3.40433        -0.014679     -0.000619     -0.002742
      4.92186      1.88206      6.47698        -0.008809      0.001602      0.003803
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52843333 eV

  ML energy  without entropy=     -320.52843333  ML energy(sigma->0) =     -320.52843333

      MLFF:  cpu time      0.0102: real time      0.0173
     LOOP+:  cpu time      0.0102: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.14745285 E(eV): -.32052843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      698  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36866   -12.59357   -14.43016     1.40104    -1.36402    -0.49059
  in kB     -26.62140   -25.07794   -28.73518     2.78992    -2.71622    -0.97692
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.621     -25.078     -28.735       2.790      -2.716      -0.977
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12090      0.25532      6.51253        -0.008738      0.000513      0.005482
      0.32860     -4.04886      4.77765         0.022396     -0.005958     -0.003979
      1.13957     -2.90536      4.74401         0.055419     -0.031625     -0.009933
      0.49103     -2.02979      4.94795         0.021539      0.000362     -0.011499
     -2.37295      4.09241      8.64353         0.019722     -0.017483     -0.001029
      1.88659     -2.94090      5.55592         0.008954     -0.008427      0.001978
     -5.03765     -1.71226      9.73151        -0.004728      0.020717      0.001641
     -4.21413     -3.35996      7.82081        -0.005406      0.004427      0.015306
     -3.34750     -0.84887      7.87683        -0.002169      0.002653     -0.003211
     -1.76045      0.13006      9.79303        -0.007321      0.002231      0.000613
     -1.73765      1.36412      2.42470        -0.004666      0.005832      0.004197
     -1.73504      1.14093      7.35994        -0.004512      0.006266      0.003894
     -0.98239      1.84593      4.89871         0.020563     -0.022342      0.002003
     -0.80942      3.52071      6.94459         0.001426     -0.000014     -0.014306
     -0.74757     -1.33745      7.78039        -0.000905      0.005649      0.001821
     -0.52586     -1.04369     11.89459        -0.001830      0.001652     -0.003812
     -4.37382      1.95952      9.66812        -0.002653      0.018767     -0.003924
      0.73139     -3.49120      7.67562        -0.010850     -0.002688      0.003789
      0.83761      5.57993      6.67209        -0.003668      0.004755      0.005069
      0.78574      1.12723      2.98226         0.002543      0.006738     -0.023384
      0.88613     -1.85672      9.81994         0.003905      0.005238     -0.003288
      0.88033      1.44996      6.80131        -0.000146     -0.000700      0.029653
      1.43608     -4.94249      9.80046        -0.006640     -0.005954      0.001523
      1.92030     -1.16841      7.48898        -0.000406     -0.010444     -0.010545
      1.92808     -0.36933      4.87174        -0.030237      0.009477      0.001439
     -2.07060      1.07334     12.21292         0.001062      0.003953     -0.000016
     -5.85417     -1.31259      7.24035        -0.002482      0.003074     -0.000815
     -1.77034      5.90688      7.23257        -0.005168     -0.009174      0.009578
     -0.58890     -5.67438      8.16994         0.000385     -0.012388     -0.000082
      3.69401      0.91384      6.69036        -0.005175      0.000896      0.005200
      4.55440      3.40582      6.98303        -0.003390      0.003283     -0.004520
     -4.61400     -1.82125      8.16355        -0.007231      0.012228      0.004816
     -1.87620     -0.24549      8.20096        -0.005582      0.005039      0.000159
     -1.86876     -0.30449     11.36605        -0.004523      0.004455      0.001537
     -0.67729      5.04472      6.40111        -0.004751      0.008922     -0.000799
     -0.59482      1.95483      6.48790         0.007238     -0.008377      0.006950
     -0.54640      1.96803      3.33407         0.004617     -0.001679     -0.001986
      0.73001     -1.93041      8.20947        -0.004084     -0.001147     -0.005207
      0.76252     -1.93165     11.42822        -0.001156      0.005295     -0.006679
      0.87258     -5.00054      8.28662        -0.007865     -0.004996      0.001305
      2.07925      0.25162      3.40432        -0.014686     -0.000615     -0.002709
      4.92182      1.88206      6.47699        -0.008804      0.001589      0.003769
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52859354 eV

  ML energy  without entropy=     -320.52859354  ML energy(sigma->0) =     -320.52859354

      MLFF:  cpu time      0.0102: real time      0.0154
     LOOP+:  cpu time      0.0102: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.14927353 E(eV): -.32052859E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      699  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36814   -12.59455   -14.43011     1.39972    -1.36385    -0.49147
  in kB     -26.62035   -25.07988   -28.73510     2.78730    -2.71586    -0.97868
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.620     -25.080     -28.735       2.787      -2.716      -0.979
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12086      0.25532      6.51256        -0.008758      0.000470      0.005419
      0.32883     -4.04892      4.77761         0.022408     -0.005862     -0.003931
      1.14013     -2.90568      4.74391         0.055529     -0.031622     -0.009866
      0.49191     -2.02977      4.94747         0.021612      0.000389     -0.011472
     -2.37214      4.09169      8.64348         0.019744     -0.017501     -0.001012
      1.88696     -2.94124      5.55601         0.008988     -0.008454      0.001985
     -5.03769     -1.71210      9.73153        -0.004708      0.020665      0.001627
     -4.21417     -3.35992      7.82093        -0.005410      0.004398      0.015267
     -3.34752     -0.84885      7.87681        -0.002162      0.002628     -0.003225
     -1.76051      0.13008      9.79304        -0.007332      0.002246      0.000607
     -1.73768      1.36416      2.42473        -0.004700      0.005806      0.004224
     -1.73507      1.14097      7.35997        -0.004508      0.006264      0.003884
     -0.98223      1.84576      4.89873         0.020516     -0.022303      0.002000
     -0.80940      3.52071      6.94448         0.001435     -0.000011     -0.014285
     -0.74757     -1.33741      7.78041        -0.000895      0.005663      0.001824
     -0.52588     -1.04368     11.89456        -0.001831      0.001666     -0.003815
     -4.37384      1.95966      9.66809        -0.002685      0.018948     -0.003927
      0.73131     -3.49122      7.67565        -0.010873     -0.002688      0.003794
      0.83759      5.57997      6.67213        -0.003653      0.004736      0.005047
      0.78576      1.12728      2.98208         0.002528      0.006729     -0.023346
      0.88616     -1.85668      9.81992         0.003896      0.005225     -0.003280
      0.88033      1.44996      6.80154        -0.000153     -0.000716      0.029583
      1.43602     -4.94254      9.80048        -0.006554     -0.005901      0.001528
      1.92030     -1.16849      7.48889        -0.000405     -0.010442     -0.010535
      1.92785     -0.36926      4.87175        -0.030316      0.009413      0.001427
     -2.07059      1.07337     12.21292         0.001023      0.003946     -0.000012
     -5.85419     -1.31257      7.24034        -0.002490      0.003039     -0.000813
     -1.77038      5.90680      7.23264        -0.005127     -0.009116      0.009540
     -0.58889     -5.67448      8.16994         0.000381     -0.012373      0.000067
      3.69397      0.91384      6.69041        -0.005171      0.000861      0.005069
      4.55437      3.40585      6.98300        -0.003435      0.003261     -0.004519
     -4.61403     -1.82120      8.16357        -0.007218      0.012174      0.004783
     -1.87622     -0.24547      8.20096        -0.005591      0.005044      0.000151
     -1.86878     -0.30447     11.36605        -0.004533      0.004464      0.001523
     -0.67731      5.04476      6.40111        -0.004733      0.008913     -0.000820
     -0.59479      1.95480      6.48793         0.007222     -0.008370      0.006923
     -0.54638      1.96802      3.33406         0.004576     -0.001701     -0.001978
      0.73000     -1.93041      8.20945        -0.004085     -0.001145     -0.005191
      0.76252     -1.93163     11.42819        -0.001189      0.005263     -0.006666
      0.87254     -5.00056      8.28662        -0.007853     -0.004973      0.001362
      2.07918      0.25162      3.40431        -0.014692     -0.000611     -0.002676
      4.92178      1.88207      6.47701        -0.008798      0.001576      0.003734
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52875379 eV

  ML energy  without entropy=     -320.52875379  ML energy(sigma->0) =     -320.52875379

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.15109465 E(eV): -.32052875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      700  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36763   -12.59553   -14.43007     1.39841    -1.36367    -0.49235
  in kB     -26.61934   -25.08184   -28.73502     2.78469    -2.71551    -0.98043
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.619     -25.082     -28.735       2.785      -2.716      -0.980
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12082      0.25533      6.51259        -0.008778      0.000429      0.005356
      0.32906     -4.04899      4.77756         0.022420     -0.005767     -0.003883
      1.14070     -2.90601      4.74380         0.055640     -0.031620     -0.009798
      0.49280     -2.02976      4.94700         0.021685      0.000415     -0.011445
     -2.37133      4.09098      8.64344         0.019765     -0.017519     -0.000996
      1.88732     -2.94159      5.55609         0.009023     -0.008482      0.001992
     -5.03772     -1.71194      9.73154        -0.004689      0.020613      0.001613
     -4.21422     -3.35989      7.82105        -0.005414      0.004370      0.015228
     -3.34754     -0.84883      7.87678        -0.002154      0.002603     -0.003239
     -1.76057      0.13010      9.79304        -0.007343      0.002262      0.000601
     -1.73772      1.36421      2.42476        -0.004734      0.005779      0.004251
     -1.73511      1.14102      7.36000        -0.004505      0.006261      0.003874
     -0.98207      1.84559      4.89874         0.020470     -0.022264      0.001998
     -0.80939      3.52071      6.94437         0.001443     -0.000009     -0.014264
     -0.74758     -1.33737      7.78042        -0.000886      0.005677      0.001828
     -0.52589     -1.04367     11.89453        -0.001832      0.001681     -0.003818
     -4.37386      1.95980      9.66806        -0.002718      0.019129     -0.003929
      0.73123     -3.49125      7.67568        -0.010896     -0.002688      0.003799
      0.83756      5.58000      6.67217        -0.003638      0.004717      0.005026
      0.78578      1.12733      2.98190         0.002513      0.006720     -0.023308
      0.88619     -1.85664      9.81989         0.003887      0.005212     -0.003272
      0.88032      1.44995      6.80177        -0.000160     -0.000731      0.029512
      1.43597     -4.94259      9.80049        -0.006470     -0.005848      0.001533
      1.92029     -1.16857      7.48881        -0.000403     -0.010439     -0.010525
      1.92761     -0.36918      4.87176        -0.030396      0.009350      0.001414
     -2.07058      1.07340     12.21292         0.000984      0.003940     -0.000010
     -5.85421     -1.31255      7.24034        -0.002498      0.003004     -0.000811
     -1.77043      5.90673      7.23271        -0.005086     -0.009058      0.009501
     -0.58889     -5.67457      8.16994         0.000376     -0.012358      0.000216
      3.69393      0.91385      6.69045        -0.005167      0.000826      0.004939
      4.55435      3.40587      6.98296        -0.003481      0.003239     -0.004520
     -4.61407     -1.82114      8.16359        -0.007204      0.012119      0.004750
     -1.87625     -0.24544      8.20096        -0.005600      0.005049      0.000143
     -1.86880     -0.30445     11.36606        -0.004543      0.004474      0.001508
     -0.67733      5.04480      6.40111        -0.004715      0.008904     -0.000840
     -0.59476      1.95476      6.48796         0.007206     -0.008362      0.006897
     -0.54636      1.96801      3.33405         0.004536     -0.001722     -0.001970
      0.72998     -1.93042      8.20943        -0.004086     -0.001142     -0.005176
      0.76251     -1.93160     11.42816        -0.001221      0.005231     -0.006653
      0.87251     -5.00058      8.28663        -0.007840     -0.004950      0.001420
      2.07912      0.25162      3.40430        -0.014699     -0.000607     -0.002643
      4.92174      1.88208      6.47703        -0.008793      0.001563      0.003700
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52891408 eV

  ML energy  without entropy=     -320.52891408  ML energy(sigma->0) =     -320.52891408

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.15291619 E(eV): -.32052891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      701  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36713   -12.59652   -14.43003     1.39710    -1.36348    -0.49322
  in kB     -26.61835   -25.08380   -28.73494     2.78208    -2.71515    -0.98217
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.618     -25.084     -28.735       2.782      -2.715      -0.982
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12078      0.25533      6.51261        -0.008799      0.000388      0.005293
      0.32929     -4.04905      4.77752         0.022432     -0.005672     -0.003835
      1.14127     -2.90633      4.74370         0.055752     -0.031619     -0.009732
      0.49368     -2.02975      4.94653         0.021759      0.000441     -0.011419
     -2.37052      4.09026      8.64340         0.019788     -0.017538     -0.000979
      1.88769     -2.94193      5.55617         0.009057     -0.008511      0.002000
     -5.03776     -1.71178      9.73155        -0.004670      0.020562      0.001599
     -4.21426     -3.35986      7.82116        -0.005418      0.004342      0.015190
     -3.34755     -0.84881      7.87676        -0.002148      0.002578     -0.003253
     -1.76062      0.13011      9.79305        -0.007355      0.002277      0.000595
     -1.73775      1.36425      2.42479        -0.004767      0.005753      0.004277
     -1.73514      1.14107      7.36003        -0.004502      0.006259      0.003864
     -0.98191      1.84541      4.89876         0.020425     -0.022225      0.001995
     -0.80938      3.52071      6.94426         0.001451     -0.000007     -0.014243
     -0.74759     -1.33732      7.78044        -0.000877      0.005691      0.001831
     -0.52591     -1.04365     11.89450        -0.001833      0.001695     -0.003822
     -4.37388      1.95995      9.66803        -0.002751      0.019310     -0.003930
      0.73114     -3.49127      7.67571        -0.010919     -0.002687      0.003804
      0.83753      5.58004      6.67221        -0.003624      0.004698      0.005004
      0.78580      1.12739      2.98172         0.002499      0.006711     -0.023270
      0.88622     -1.85660      9.81987         0.003879      0.005199     -0.003264
      0.88032      1.44995      6.80200        -0.000166     -0.000746      0.029443
      1.43592     -4.94263      9.80050        -0.006385     -0.005795      0.001538
      1.92029     -1.16865      7.48873        -0.000402     -0.010435     -0.010515
      1.92738     -0.36911      4.87177        -0.030476      0.009287      0.001401
     -2.07057      1.07343     12.21292         0.000945      0.003933     -0.000007
     -5.85423     -1.31252      7.24033        -0.002507      0.002969     -0.000809
     -1.77047      5.90666      7.23279        -0.005045     -0.009000      0.009463
     -0.58889     -5.67467      8.16994         0.000372     -0.012343      0.000364
      3.69389      0.91386      6.69049        -0.005164      0.000791      0.004809
      4.55432      3.40590      6.98293        -0.003526      0.003218     -0.004520
     -4.61410     -1.82109      8.16361        -0.007191      0.012066      0.004718
     -1.87627     -0.24542      8.20096        -0.005608      0.005053      0.000135
     -1.86882     -0.30443     11.36607        -0.004553      0.004482      0.001494
     -0.67735      5.04484      6.40110        -0.004697      0.008895     -0.000860
     -0.59472      1.95472      6.48799         0.007190     -0.008355      0.006871
     -0.54634      1.96800      3.33405         0.004496     -0.001742     -0.001962
      0.72996     -1.93042      8.20940        -0.004087     -0.001140     -0.005161
      0.76251     -1.93158     11.42813        -0.001254      0.005199     -0.006641
      0.87247     -5.00060      8.28663        -0.007827     -0.004928      0.001477
      2.07905      0.25162      3.40428        -0.014706     -0.000603     -0.002610
      4.92171      1.88208      6.47704        -0.008787      0.001550      0.003666
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52907441 eV

  ML energy  without entropy=     -320.52907441  ML energy(sigma->0) =     -320.52907441

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.15473817 E(eV): -.32052907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      702  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36665   -12.59751   -14.43000     1.39579    -1.36330    -0.49409
  in kB     -26.61739   -25.08577   -28.73487     2.77948    -2.71478    -0.98389
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.617     -25.086     -28.735       2.779      -2.715      -0.984
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12074      0.25533      6.51264        -0.008819      0.000347      0.005231
      0.32952     -4.04911      4.77748         0.022444     -0.005578     -0.003786
      1.14184     -2.90666      4.74360         0.055864     -0.031620     -0.009666
      0.49456     -2.02973      4.94605         0.021833      0.000467     -0.011393
     -2.36971      4.08954      8.64335         0.019810     -0.017557     -0.000963
      1.88806     -2.94228      5.55625         0.009092     -0.008540      0.002007
     -5.03780     -1.71162      9.73157        -0.004651      0.020510      0.001585
     -4.21430     -3.35982      7.82128        -0.005421      0.004314      0.015151
     -3.34757     -0.84879      7.87674        -0.002141      0.002553     -0.003267
     -1.76068      0.13013      9.79305        -0.007366      0.002293      0.000588
     -1.73779      1.36430      2.42483        -0.004801      0.005727      0.004304
     -1.73518      1.14112      7.36006        -0.004498      0.006256      0.003854
     -0.98175      1.84524      4.89877         0.020380     -0.022186      0.001992
     -0.80937      3.52071      6.94415         0.001459     -0.000005     -0.014222
     -0.74759     -1.33728      7.78045        -0.000869      0.005705      0.001834
     -0.52592     -1.04364     11.89447        -0.001834      0.001709     -0.003825
     -4.37390      1.96009      9.66800        -0.002786      0.019490     -0.003931
      0.73106     -3.49129      7.67574        -0.010941     -0.002687      0.003809
      0.83750      5.58008      6.67224        -0.003609      0.004678      0.004983
      0.78582      1.12744      2.98154         0.002484      0.006703     -0.023234
      0.88625     -1.85656      9.81984         0.003870      0.005185     -0.003256
      0.88032      1.44994      6.80223        -0.000173     -0.000760      0.029374
      1.43587     -4.94268      9.80051        -0.006301     -0.005743      0.001543
      1.92029     -1.16873      7.48865        -0.000401     -0.010432     -0.010505
      1.92715     -0.36904      4.87178        -0.030558      0.009224      0.001388
     -2.07057      1.07346     12.21292         0.000906      0.003926     -0.000004
     -5.85425     -1.31250      7.24032        -0.002515      0.002935     -0.000807
     -1.77050      5.90659      7.23286        -0.005004     -0.008942      0.009425
     -0.58889     -5.67476      8.16994         0.000368     -0.012327      0.000512
      3.69385      0.91386      6.69053        -0.005160      0.000757      0.004680
      4.55429      3.40592      6.98289        -0.003571      0.003197     -0.004520
     -4.61413     -1.82104      8.16363        -0.007178      0.012012      0.004686
     -1.87630     -0.24540      8.20096        -0.005617      0.005058      0.000126
     -1.86884     -0.30441     11.36607        -0.004564      0.004491      0.001480
     -0.67737      5.04488      6.40110        -0.004679      0.008886     -0.000880
     -0.59469      1.95469      6.48802         0.007174     -0.008347      0.006846
     -0.54632      1.96800      3.33404         0.004456     -0.001763     -0.001955
      0.72994     -1.93043      8.20938        -0.004088     -0.001137     -0.005146
      0.76250     -1.93156     11.42810        -0.001286      0.005167     -0.006629
      0.87244     -5.00063      8.28664        -0.007815     -0.004905      0.001533
      2.07899      0.25161      3.40427        -0.014713     -0.000599     -0.002578
      4.92167      1.88209      6.47706        -0.008782      0.001538      0.003632
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52923480 eV

  ML energy  without entropy=     -320.52923480  ML energy(sigma->0) =     -320.52923480

      MLFF:  cpu time      0.0106: real time      0.0148
     LOOP+:  cpu time      0.0106: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.15656060 E(eV): -.32052923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      703  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36618   -12.59850   -14.42996     1.39448    -1.36312    -0.49495
  in kB     -26.61645   -25.08775   -28.73479     2.77687    -2.71442    -0.98560
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.616     -25.088     -28.735       2.777      -2.714      -0.986
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12070      0.25533      6.51266        -0.008840      0.000308      0.005168
      0.32975     -4.04917      4.77744         0.022455     -0.005484     -0.003738
      1.14241     -2.90698      4.74350         0.055977     -0.031623     -0.009601
      0.49545     -2.02971      4.94558         0.021908      0.000493     -0.011367
     -2.36890      4.08882      8.64331         0.019833     -0.017578     -0.000947
      1.88843     -2.94263      5.55633         0.009126     -0.008569      0.002014
     -5.03783     -1.71146      9.73158        -0.004632      0.020458      0.001571
     -4.21434     -3.35979      7.82140        -0.005425      0.004286      0.015113
     -3.34759     -0.84877      7.87671        -0.002134      0.002529     -0.003280
     -1.76073      0.13015      9.79306        -0.007377      0.002308      0.000582
     -1.73783      1.36434      2.42486        -0.004834      0.005701      0.004330
     -1.73521      1.14117      7.36009        -0.004495      0.006253      0.003844
     -0.98160      1.84507      4.89879         0.020336     -0.022148      0.001990
     -0.80936      3.52071      6.94404         0.001466     -0.000003     -0.014200
     -0.74760     -1.33723      7.78046        -0.000860      0.005719      0.001837
     -0.52593     -1.04363     11.89444        -0.001834      0.001723     -0.003829
     -4.37392      1.96024      9.66797        -0.002822      0.019670     -0.003931
      0.73098     -3.49131      7.67577        -0.010963     -0.002686      0.003814
      0.83747      5.58011      6.67228        -0.003595      0.004659      0.004962
      0.78583      1.12749      2.98136         0.002470      0.006694     -0.023197
      0.88628     -1.85652      9.81982         0.003862      0.005172     -0.003249
      0.88032      1.44994      6.80245        -0.000179     -0.000773      0.029306
      1.43582     -4.94272      9.80052        -0.006218     -0.005691      0.001548
      1.92028     -1.16881      7.48857        -0.000400     -0.010428     -0.010495
      1.92692     -0.36896      4.87179        -0.030640      0.009161      0.001376
     -2.07056      1.07349     12.21292         0.000867      0.003919     -0.000002
     -5.85426     -1.31248      7.24032        -0.002523      0.002900     -0.000805
     -1.77054      5.90652      7.23294        -0.004964     -0.008884      0.009387
     -0.58888     -5.67486      8.16994         0.000363     -0.012312      0.000659
      3.69381      0.91387      6.69057        -0.005156      0.000722      0.004552
      4.55427      3.40595      6.98286        -0.003615      0.003176     -0.004520
     -4.61416     -1.82098      8.16365        -0.007165      0.011959      0.004655
     -1.87632     -0.24538      8.20096        -0.005625      0.005062      0.000118
     -1.86886     -0.30439     11.36608        -0.004574      0.004499      0.001466
     -0.67739      5.04492      6.40110        -0.004662      0.008877     -0.000899
     -0.59466      1.95465      6.48805         0.007159     -0.008340      0.006820
     -0.54630      1.96799      3.33403         0.004416     -0.001783     -0.001948
      0.72992     -1.93043      8.20936        -0.004089     -0.001134     -0.005131
      0.76250     -1.93153     11.42807        -0.001317      0.005136     -0.006616
      0.87241     -5.00065      8.28664        -0.007803     -0.004882      0.001589
      2.07893      0.25161      3.40426        -0.014721     -0.000594     -0.002545
      4.92163      1.88210      6.47708        -0.008777      0.001525      0.003598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52939524 eV

  ML energy  without entropy=     -320.52939524  ML energy(sigma->0) =     -320.52939524

      MLFF:  cpu time      0.0105: real time      0.0142
     LOOP+:  cpu time      0.0105: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.15838350 E(eV): -.32052940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      704  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36572   -12.59950   -14.42992     1.39318    -1.36294    -0.49580
  in kB     -26.61555   -25.08974   -28.73472     2.77428    -2.71406    -0.98730
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.615     -25.090     -28.735       2.774      -2.714      -0.987
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12066      0.25533      6.51268        -0.008861      0.000269      0.005106
      0.32998     -4.04923      4.77740         0.022466     -0.005390     -0.003690
      1.14298     -2.90730      4.74340         0.056091     -0.031626     -0.009536
      0.49634     -2.02970      4.94512         0.021983      0.000519     -0.011342
     -2.36809      4.08810      8.64327         0.019856     -0.017599     -0.000931
      1.88880     -2.94297      5.55641         0.009161     -0.008599      0.002022
     -5.03787     -1.71130      9.73159        -0.004613      0.020407      0.001558
     -4.21438     -3.35975      7.82152        -0.005429      0.004258      0.015075
     -3.34760     -0.84875      7.87669        -0.002128      0.002504     -0.003293
     -1.76079      0.13016      9.79306        -0.007388      0.002323      0.000576
     -1.73786      1.36439      2.42489        -0.004867      0.005676      0.004356
     -1.73525      1.14122      7.36012        -0.004492      0.006250      0.003833
     -0.98144      1.84490      4.89880         0.020292     -0.022109      0.001987
     -0.80935      3.52071      6.94393         0.001473     -0.000001     -0.014178
     -0.74761     -1.33719      7.78048        -0.000851      0.005732      0.001841
     -0.52595     -1.04362     11.89441        -0.001835      0.001737     -0.003832
     -4.37394      1.96039      9.66794        -0.002858      0.019849     -0.003930
      0.73089     -3.49133      7.67580        -0.010985     -0.002686      0.003819
      0.83745      5.58015      6.67232        -0.003580      0.004640      0.004941
      0.78585      1.12754      2.98119         0.002456      0.006686     -0.023162
      0.88631     -1.85648      9.81979         0.003853      0.005160     -0.003241
      0.88032      1.44993      6.80268        -0.000185     -0.000786      0.029239
      1.43577     -4.94277      9.80053        -0.006135     -0.005640      0.001552
      1.92028     -1.16889      7.48849        -0.000399     -0.010423     -0.010485
      1.92668     -0.36889      4.87180        -0.030723      0.009098      0.001363
     -2.07055      1.07352     12.21292         0.000828      0.003913      0.000001
     -5.85428     -1.31245      7.24031        -0.002531      0.002866     -0.000802
     -1.77058      5.90645      7.23301        -0.004923     -0.008826      0.009349
     -0.58888     -5.67495      8.16994         0.000359     -0.012296      0.000805
      3.69377      0.91388      6.69060        -0.005153      0.000688      0.004424
      4.55424      3.40597      6.98282        -0.003659      0.003155     -0.004520
     -4.61419     -1.82093      8.16368        -0.007152      0.011906      0.004623
     -1.87635     -0.24536      8.20096        -0.005634      0.005066      0.000110
     -1.86888     -0.30437     11.36609        -0.004584      0.004508      0.001451
     -0.67741      5.04496      6.40109        -0.004644      0.008868     -0.000918
     -0.59463      1.95461      6.48808         0.007143     -0.008332      0.006795
     -0.54628      1.96798      3.33402         0.004377     -0.001803     -0.001941
      0.72991     -1.93044      8.20934        -0.004089     -0.001131     -0.005117
      0.76249     -1.93151     11.42804        -0.001348      0.005105     -0.006604
      0.87237     -5.00067      8.28665        -0.007791     -0.004860      0.001645
      2.07886      0.25161      3.40425        -0.014729     -0.000589     -0.002513
      4.92159      1.88210      6.47709        -0.008771      0.001513      0.003564
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52955574 eV

  ML energy  without entropy=     -320.52955574  ML energy(sigma->0) =     -320.52955574

      MLFF:  cpu time      0.0111: real time      0.0128
     LOOP+:  cpu time      0.0111: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.16020686 E(eV): -.32052956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      705  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36528   -12.60050   -14.42989     1.39188    -1.36275    -0.49665
  in kB     -26.61466   -25.09173   -28.73465     2.77168    -2.71369    -0.98899
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.614     -25.092     -28.735       2.772      -2.714      -0.989
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12062      0.25534      6.51271        -0.008883      0.000231      0.005045
      0.33021     -4.04928      4.77736         0.022477     -0.005298     -0.003641
      1.14355     -2.90763      4.74330         0.056206     -0.031632     -0.009472
      0.49723     -2.02968      4.94465         0.022059      0.000545     -0.011316
     -2.36729      4.08739      8.64323         0.019879     -0.017621     -0.000916
      1.88917     -2.94332      5.55649         0.009195     -0.008629      0.002029
     -5.03790     -1.71114      9.73160        -0.004594      0.020356      0.001544
     -4.21442     -3.35972      7.82163        -0.005433      0.004231      0.015037
     -3.34762     -0.84873      7.87666        -0.002122      0.002480     -0.003306
     -1.76085      0.13018      9.79306        -0.007399      0.002338      0.000570
     -1.73790      1.36443      2.42492        -0.004900      0.005651      0.004382
     -1.73528      1.14126      7.36015        -0.004488      0.006247      0.003823
     -0.98128      1.84473      4.89882         0.020250     -0.022071      0.001985
     -0.80934      3.52071      6.94382         0.001479      0.000001     -0.014156
     -0.74762     -1.33715      7.78049        -0.000843      0.005745      0.001844
     -0.52596     -1.04360     11.89438        -0.001836      0.001751     -0.003836
     -4.37397      1.96054      9.66791        -0.002896      0.020029     -0.003929
      0.73081     -3.49135      7.67583        -0.011006     -0.002685      0.003823
      0.83742      5.58018      6.67236        -0.003565      0.004620      0.004921
      0.78587      1.12759      2.98101         0.002442      0.006678     -0.023127
      0.88634     -1.85644      9.81977         0.003845      0.005147     -0.003234
      0.88032      1.44993      6.80291        -0.000191     -0.000799      0.029172
      1.43572     -4.94281      9.80055        -0.006053     -0.005588      0.001557
      1.92028     -1.16897      7.48841        -0.000398     -0.010419     -0.010475
      1.92645     -0.36882      4.87182        -0.030806      0.009036      0.001351
     -2.07054      1.07355     12.21292         0.000789      0.003906      0.000003
     -5.85430     -1.31243      7.24031        -0.002539      0.002833     -0.000800
     -1.77062      5.90638      7.23308        -0.004881     -0.008768      0.009311
     -0.58888     -5.67505      8.16994         0.000354     -0.012280      0.000951
      3.69373      0.91388      6.69064        -0.005150      0.000655      0.004296
      4.55421      3.40600      6.98279        -0.003703      0.003135     -0.004521
     -4.61422     -1.82088      8.16370        -0.007140      0.011854      0.004592
     -1.87637     -0.24533      8.20096        -0.005642      0.005070      0.000101
     -1.86890     -0.30435     11.36609        -0.004594      0.004516      0.001437
     -0.67743      5.04500      6.40109        -0.004627      0.008859     -0.000937
     -0.59460      1.95458      6.48811         0.007128     -0.008325      0.006770
     -0.54626      1.96797      3.33401         0.004339     -0.001823     -0.001935
      0.72989     -1.93044      8.20931        -0.004090     -0.001128     -0.005102
      0.76249     -1.93149     11.42801        -0.001379      0.005074     -0.006593
      0.87234     -5.00069      8.28666        -0.007779     -0.004837      0.001700
      2.07880      0.25160      3.40424        -0.014737     -0.000584     -0.002481
      4.92155      1.88211      6.47711        -0.008766      0.001501      0.003531
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52971631 eV

  ML energy  without entropy=     -320.52971631  ML energy(sigma->0) =     -320.52971631

      MLFF:  cpu time      0.0146: real time      0.0149
     LOOP+:  cpu time      0.0146: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.16203070 E(eV): -.32052972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      706  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36485   -12.60150   -14.42986     1.39058    -1.36257    -0.49749
  in kB     -26.61381   -25.09373   -28.73459     2.76909    -2.71332    -0.99066
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.614     -25.094     -28.735       2.769      -2.713      -0.991
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12058      0.25534      6.51273        -0.008904      0.000194      0.004983
      0.33044     -4.04934      4.77733         0.022487     -0.005205     -0.003593
      1.14412     -2.90795      4.74320         0.056321     -0.031638     -0.009408
      0.49813     -2.02966      4.94419         0.022136      0.000571     -0.011292
     -2.36648      4.08667      8.64319         0.019903     -0.017643     -0.000900
      1.88954     -2.94367      5.55658         0.009230     -0.008659      0.002036
     -5.03794     -1.71099      9.73161        -0.004576      0.020304      0.001531
     -4.21447     -3.35969      7.82175        -0.005436      0.004204      0.014999
     -3.34763     -0.84871      7.87664        -0.002115      0.002457     -0.003319
     -1.76090      0.13020      9.79307        -0.007410      0.002353      0.000564
     -1.73794      1.36447      2.42496        -0.004933      0.005626      0.004408
     -1.73532      1.14131      7.36018        -0.004485      0.006243      0.003812
     -0.98113      1.84456      4.89883         0.020207     -0.022033      0.001982
     -0.80933      3.52071      6.94371         0.001485      0.000003     -0.014134
     -0.74762     -1.33710      7.78051        -0.000835      0.005758      0.001847
     -0.52598     -1.04359     11.89435        -0.001837      0.001765     -0.003839
     -4.37399      1.96069      9.66788        -0.002934      0.020208     -0.003927
      0.73073     -3.49137      7.67586        -0.011027     -0.002684      0.003828
      0.83739      5.58022      6.67240        -0.003551      0.004601      0.004900
      0.78589      1.12764      2.98083         0.002428      0.006670     -0.023092
      0.88637     -1.85640      9.81974         0.003837      0.005134     -0.003227
      0.88032      1.44992      6.80313        -0.000197     -0.000811      0.029106
      1.43567     -4.94286      9.80056        -0.005971     -0.005538      0.001561
      1.92028     -1.16905      7.48833        -0.000397     -0.010414     -0.010465
      1.92621     -0.36875      4.87183        -0.030890      0.008974      0.001338
     -2.07054      1.07358     12.21292         0.000750      0.003899      0.000005
     -5.85432     -1.31241      7.24030        -0.002548      0.002799     -0.000798
     -1.77066      5.90632      7.23315        -0.004840     -0.008710      0.009274
     -0.58887     -5.67514      8.16995         0.000349     -0.012265      0.001097
      3.69369      0.91389      6.69067        -0.005146      0.000621      0.004169
      4.55418      3.40602      6.98275        -0.003746      0.003114     -0.004521
     -4.61425     -1.82082      8.16372        -0.007128      0.011802      0.004562
     -1.87639     -0.24531      8.20096        -0.005651      0.005074      0.000093
     -1.86892     -0.30433     11.36610        -0.004605      0.004523      0.001423
     -0.67745      5.04504      6.40109        -0.004610      0.008850     -0.000956
     -0.59457      1.95454      6.48814         0.007113     -0.008317      0.006746
     -0.54624      1.96797      3.33400         0.004300     -0.001843     -0.001928
      0.72987     -1.93045      8.20929        -0.004091     -0.001125     -0.005088
      0.76248     -1.93146     11.42799        -0.001410      0.005043     -0.006581
      0.87230     -5.00071      8.28666        -0.007767     -0.004815      0.001755
      2.07873      0.25160      3.40423        -0.014745     -0.000579     -0.002449
      4.92151      1.88212      6.47712        -0.008761      0.001489      0.003497
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.52987696 eV

  ML energy  without entropy=     -320.52987696  ML energy(sigma->0) =     -320.52987696

      MLFF:  cpu time      0.0159: real time      0.0205
     LOOP+:  cpu time      0.0159: real time      0.0205

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.16385503 E(eV): -.32052988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      707  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36443   -12.60251   -14.42983     1.38928    -1.36238    -0.49832
  in kB     -26.61298   -25.09574   -28.73453     2.76651    -2.71295    -0.99232
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.613     -25.096     -28.734       2.766      -2.713      -0.992
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12054      0.25534      6.51275        -0.008926      0.000157      0.004922
      0.33067     -4.04939      4.77729         0.022497     -0.005114     -0.003545
      1.14469     -2.90827      4.74310         0.056437     -0.031646     -0.009345
      0.49902     -2.02964      4.94372         0.022212      0.000596     -0.011267
     -2.36567      4.08595      8.64316         0.019927     -0.017666     -0.000884
      1.88992     -2.94402      5.55666         0.009265     -0.008690      0.002043
     -5.03797     -1.71083      9.73163        -0.004557      0.020253      0.001518
     -4.21451     -3.35966      7.82186        -0.005440      0.004177      0.014961
     -3.34765     -0.84869      7.87661        -0.002109      0.002433     -0.003332
     -1.76096      0.13022      9.79307        -0.007421      0.002367      0.000558
     -1.73797      1.36452      2.42499        -0.004966      0.005601      0.004434
     -1.73535      1.14136      7.36021        -0.004481      0.006240      0.003801
     -0.98097      1.84439      4.89885         0.020166     -0.021995      0.001980
     -0.80932      3.52071      6.94360         0.001490      0.000005     -0.014112
     -0.74763     -1.33706      7.78052        -0.000826      0.005771      0.001850
     -0.52599     -1.04358     11.89432        -0.001837      0.001779     -0.003842
     -4.37401      1.96084      9.66785        -0.002972      0.020387     -0.003924
      0.73064     -3.49139      7.67588        -0.011048     -0.002683      0.003832
      0.83736      5.58026      6.67244        -0.003536      0.004581      0.004879
      0.78591      1.12769      2.98065         0.002414      0.006663     -0.023058
      0.88640     -1.85636      9.81972         0.003828      0.005122     -0.003219
      0.88032      1.44991      6.80335        -0.000203     -0.000823      0.029041
      1.43563     -4.94290      9.80057        -0.005890     -0.005487      0.001566
      1.92027     -1.16913      7.48825        -0.000397     -0.010408     -0.010455
      1.92598     -0.36868      4.87184        -0.030975      0.008912      0.001326
     -2.07053      1.07361     12.21292         0.000712      0.003892      0.000007
     -5.85434     -1.31239      7.24029        -0.002556      0.002766     -0.000795
     -1.77070      5.90625      7.23322        -0.004799     -0.008653      0.009237
     -0.58887     -5.67524      8.16995         0.000344     -0.012249      0.001241
      3.69365      0.91389      6.69071        -0.005143      0.000588      0.004043
      4.55416      3.40605      6.98272        -0.003789      0.003094     -0.004522
     -4.61429     -1.82077      8.16374        -0.007116      0.011750      0.004532
     -1.87642     -0.24529      8.20096        -0.005659      0.005077      0.000085
     -1.86894     -0.30431     11.36611        -0.004615      0.004531      0.001408
     -0.67747      5.04508      6.40108        -0.004593      0.008841     -0.000974
     -0.59454      1.95450      6.48817         0.007098     -0.008310      0.006721
     -0.54622      1.96796      3.33399         0.004262     -0.001862     -0.001922
      0.72985     -1.93045      8.20927        -0.004091     -0.001121     -0.005074
      0.76247     -1.93144     11.42796        -0.001440      0.005013     -0.006570
      0.87227     -5.00073      8.28667        -0.007756     -0.004792      0.001809
      2.07867      0.25160      3.40422        -0.014754     -0.000574     -0.002417
      4.92147      1.88212      6.47714        -0.008755      0.001477      0.003463
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53003768 eV

  ML energy  without entropy=     -320.53003768  ML energy(sigma->0) =     -320.53003768

      MLFF:  cpu time      0.0149: real time      0.0210
     LOOP+:  cpu time      0.0149: real time      0.0210

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.16567986 E(eV): -.32053004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      708  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36403   -12.60353   -14.42980     1.38798    -1.36219    -0.49915
  in kB     -26.61217   -25.09776   -28.73447     2.76392    -2.71257    -0.99397
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.81 kB
  Total+kin.   -26.612     -25.098     -28.734       2.764      -2.713      -0.994
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12050      0.25534      6.51278        -0.008947      0.000120      0.004861
      0.33090     -4.04945      4.77725         0.022507     -0.005022     -0.003497
      1.14526     -2.90859      4.74301         0.056553     -0.031656     -0.009282
      0.49992     -2.02961      4.94326         0.022290      0.000622     -0.011243
     -2.36486      4.08523      8.64312         0.019952     -0.017690     -0.000869
      1.89029     -2.94437      5.55674         0.009300     -0.008722      0.002050
     -5.03801     -1.71068      9.73164        -0.004539      0.020202      0.001506
     -4.21455     -3.35962      7.82198        -0.005443      0.004151      0.014924
     -3.34767     -0.84867      7.87659        -0.002104      0.002410     -0.003344
     -1.76102      0.13024      9.79308        -0.007432      0.002382      0.000552
     -1.73801      1.36456      2.42502        -0.004999      0.005576      0.004460
     -1.73539      1.14141      7.36024        -0.004478      0.006236      0.003790
     -0.98082      1.84422      4.89886         0.020125     -0.021957      0.001977
     -0.80930      3.52071      6.94350         0.001495      0.000007     -0.014089
     -0.74763     -1.33702      7.78053        -0.000818      0.005783      0.001853
     -0.52600     -1.04356     11.89429        -0.001838      0.001793     -0.003846
     -4.37403      1.96099      9.66782        -0.003012      0.020565     -0.003921
      0.73056     -3.49141      7.67591        -0.011068     -0.002683      0.003837
      0.83734      5.58029      6.67247        -0.003521      0.004561      0.004859
      0.78593      1.12775      2.98048         0.002400      0.006655     -0.023025
      0.88643     -1.85632      9.81969         0.003820      0.005109     -0.003212
      0.88031      1.44991      6.80358        -0.000209     -0.000833      0.028976
      1.43558     -4.94294      9.80058        -0.005809     -0.005437      0.001570
      1.92027     -1.16921      7.48817        -0.000396     -0.010403     -0.010445
      1.92574     -0.36861      4.87185        -0.031061      0.008851      0.001314
     -2.07053      1.07364     12.21292         0.000673      0.003885      0.000009
     -5.85436     -1.31236      7.24029        -0.002564      0.002733     -0.000793
     -1.77073      5.90618      7.23330        -0.004758     -0.008595      0.009200
     -0.58887     -5.67533      8.16996         0.000339     -0.012232      0.001386
      3.69361      0.91390      6.69074        -0.005140      0.000556      0.003916
      4.55413      3.40607      6.98269        -0.003832      0.003074     -0.004522
     -4.61432     -1.82072      8.16376        -0.007104      0.011699      0.004502
     -1.87644     -0.24527      8.20096        -0.005668      0.005081      0.000076
     -1.86896     -0.30429     11.36611        -0.004625      0.004538      0.001394
     -0.67749      5.04511      6.40108        -0.004576      0.008831     -0.000992
     -0.59451      1.95447      6.48820         0.007083     -0.008302      0.006697
     -0.54621      1.96795      3.33399         0.004224     -0.001882     -0.001916
      0.72984     -1.93046      8.20925        -0.004092     -0.001118     -0.005061
      0.76247     -1.93142     11.42793        -0.001471      0.004983     -0.006558
      0.87224     -5.00075      8.28668        -0.007744     -0.004770      0.001863
      2.07860      0.25160      3.40421        -0.014762     -0.000568     -0.002385
      4.92144      1.88213      6.47715        -0.008750      0.001465      0.003430
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53019849 eV

  ML energy  without entropy=     -320.53019849  ML energy(sigma->0) =     -320.53019849

      MLFF:  cpu time      0.0157: real time      0.0192
     LOOP+:  cpu time      0.0157: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.16750520 E(eV): -.32053020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      709  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36364   -12.60454   -14.42977     1.38668    -1.36200    -0.49997
  in kB     -26.61139   -25.09979   -28.73442     2.76134    -2.71220    -0.99561
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.611     -25.100     -28.734       2.761      -2.712      -0.996
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12046      0.25534      6.51280        -0.008969      0.000085      0.004800
      0.33113     -4.04950      4.77721         0.022516     -0.004931     -0.003448
      1.14583     -2.90892      4.74291         0.056670     -0.031666     -0.009220
      0.50082     -2.02959      4.94280         0.022368      0.000647     -0.011219
     -2.36405      4.08452      8.64308         0.019976     -0.017715     -0.000854
      1.89066     -2.94473      5.55682         0.009335     -0.008753      0.002057
     -5.03804     -1.71052      9.73165        -0.004521      0.020151      0.001493
     -4.21459     -3.35959      7.82209        -0.005447      0.004124      0.014886
     -3.34768     -0.84865      7.87656        -0.002098      0.002386     -0.003356
     -1.76107      0.13025      9.79308        -0.007442      0.002396      0.000545
     -1.73805      1.36460      2.42506        -0.005031      0.005552      0.004486
     -1.73542      1.14145      7.36027        -0.004474      0.006232      0.003779
     -0.98066      1.84405      4.89888         0.020085     -0.021920      0.001974
     -0.80929      3.52071      6.94339         0.001500      0.000009     -0.014067
     -0.74764     -1.33697      7.78055        -0.000810      0.005796      0.001856
     -0.52602     -1.04355     11.89426        -0.001838      0.001807     -0.003849
     -4.37405      1.96114      9.66779        -0.003053      0.020744     -0.003917
      0.73047     -3.49143      7.67594        -0.011088     -0.002682      0.003841
      0.83731      5.58033      6.67251        -0.003507      0.004541      0.004839
      0.78595      1.12780      2.98030         0.002386      0.006648     -0.022992
      0.88646     -1.85628      9.81967         0.003812      0.005097     -0.003205
      0.88031      1.44990      6.80380        -0.000214     -0.000844      0.028912
      1.43554     -4.94298      9.80059        -0.005729     -0.005387      0.001574
      1.92027     -1.16929      7.48809        -0.000396     -0.010397     -0.010436
      1.92551     -0.36854      4.87186        -0.031148      0.008789      0.001302
     -2.07052      1.07367     12.21292         0.000634      0.003878      0.000011
     -5.85438     -1.31234      7.24028        -0.002572      0.002700     -0.000791
     -1.77077      5.90612      7.23337        -0.004718     -0.008538      0.009164
     -0.58887     -5.67542      8.16997         0.000333     -0.012216      0.001529
      3.69357      0.91390      6.69077        -0.005138      0.000523      0.003791
      4.55410      3.40609      6.98265        -0.003875      0.003054     -0.004523
     -4.61435     -1.82067      8.16378        -0.007092      0.011647      0.004472
     -1.87647     -0.24525      8.20096        -0.005676      0.005084      0.000068
     -1.86898     -0.30427     11.36612        -0.004635      0.004546      0.001379
     -0.67751      5.04515      6.40107        -0.004559      0.008822     -0.001010
     -0.59447      1.95443      6.48823         0.007069     -0.008295      0.006673
     -0.54619      1.96794      3.33398         0.004187     -0.001901     -0.001910
      0.72982     -1.93046      8.20922        -0.004092     -0.001114     -0.005047
      0.76246     -1.93140     11.42790        -0.001500      0.004953     -0.006547
      0.87220     -5.00078      8.28669        -0.007733     -0.004747      0.001917
      2.07854      0.25159      3.40419        -0.014771     -0.000562     -0.002353
      4.92140      1.88214      6.47717        -0.008745      0.001454      0.003396
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53035939 eV

  ML energy  without entropy=     -320.53035939  ML energy(sigma->0) =     -320.53035939

      MLFF:  cpu time      0.0178: real time      0.0186
     LOOP+:  cpu time      0.0178: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.16933105 E(eV): -.32053036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      710  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36326   -12.60556   -14.42975     1.38539    -1.36181    -0.50079
  in kB     -26.61064   -25.10182   -28.73437     2.75876    -2.71182    -0.99723
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.610     -25.102     -28.734       2.759      -2.712      -0.997
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12042      0.25534      6.51282        -0.008992      0.000050      0.004739
      0.33135     -4.04955      4.77718         0.022526     -0.004841     -0.003400
      1.14640     -2.90924      4.74282         0.056788     -0.031678     -0.009159
      0.50172     -2.02957      4.94234         0.022446      0.000673     -0.011196
     -2.36324      4.08380      8.64305         0.020001     -0.017740     -0.000838
      1.89104     -2.94508      5.55691         0.009370     -0.008785      0.002065
     -5.03808     -1.71037      9.73166        -0.004503      0.020100      0.001481
     -4.21463     -3.35956      7.82221        -0.005450      0.004098      0.014849
     -3.34770     -0.84863      7.87653        -0.002092      0.002363     -0.003368
     -1.76113      0.13027      9.79309        -0.007453      0.002410      0.000539
     -1.73808      1.36465      2.42509        -0.005064      0.005527      0.004511
     -1.73545      1.14150      7.36029        -0.004471      0.006228      0.003768
     -0.98051      1.84389      4.89889         0.020045     -0.021882      0.001972
     -0.80928      3.52071      6.94328         0.001504      0.000011     -0.014044
     -0.74765     -1.33693      7.78056        -0.000803      0.005808      0.001859
     -0.52603     -1.04354     11.89424        -0.001839      0.001821     -0.003853
     -4.37408      1.96130      9.66776        -0.003094      0.020922     -0.003912
      0.73039     -3.49145      7.67597        -0.011107     -0.002681      0.003845
      0.83728      5.58036      6.67255        -0.003492      0.004521      0.004818
      0.78597      1.12785      2.98012         0.002372      0.006641     -0.022960
      0.88649     -1.85624      9.81964         0.003804      0.005085     -0.003198
      0.88031      1.44990      6.80402        -0.000219     -0.000854      0.028849
      1.43549     -4.94303      9.80061        -0.005649     -0.005337      0.001578
      1.92026     -1.16937      7.48801        -0.000396     -0.010391     -0.010426
      1.92527     -0.36848      4.87187        -0.031235      0.008728      0.001289
     -2.07051      1.07370     12.21292         0.000596      0.003872      0.000012
     -5.85440     -1.31232      7.24027        -0.002580      0.002668     -0.000788
     -1.77081      5.90605      7.23344        -0.004677     -0.008480      0.009128
     -0.58886     -5.67552      8.16998         0.000328     -0.012200      0.001673
      3.69353      0.91391      6.69081        -0.005135      0.000491      0.003666
      4.55407      3.40612      6.98262        -0.003917      0.003034     -0.004524
     -4.61438     -1.82062      8.16380        -0.007081      0.011597      0.004443
     -1.87649     -0.24522      8.20096        -0.005685      0.005087      0.000059
     -1.86900     -0.30425     11.36612        -0.004645      0.004553      0.001365
     -0.67753      5.04519      6.40107        -0.004543      0.008813     -0.001027
     -0.59444      1.95440      6.48826         0.007054     -0.008287      0.006649
     -0.54617      1.96793      3.33397         0.004150     -0.001919     -0.001905
      0.72980     -1.93047      8.20920        -0.004093     -0.001110     -0.005034
      0.76246     -1.93138     11.42787        -0.001530      0.004924     -0.006536
      0.87217     -5.00080      8.28669        -0.007722     -0.004725      0.001970
      2.07848      0.25159      3.40418        -0.014780     -0.000556     -0.002322
      4.92136      1.88214      6.47718        -0.008740      0.001442      0.003362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53052039 eV

  ML energy  without entropy=     -320.53052039  ML energy(sigma->0) =     -320.53052039

      MLFF:  cpu time      0.0143: real time      0.0160
     LOOP+:  cpu time      0.0143: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.17115743 E(eV): -.32053052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      711  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36289   -12.60659   -14.42972     1.38409    -1.36162    -0.50160
  in kB     -26.60991   -25.10386   -28.73432     2.75618    -2.71144    -0.99884
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.610     -25.104     -28.734       2.756      -2.711      -0.999
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12038      0.25534      6.51284        -0.009014      0.000015      0.004678
      0.33158     -4.04961      4.77714         0.022535     -0.004751     -0.003352
      1.14698     -2.90956      4.74272         0.056907     -0.031692     -0.009098
      0.50263     -2.02954      4.94189         0.022525      0.000698     -0.011173
     -2.36243      4.08308      8.64301         0.020027     -0.017766     -0.000823
      1.89142     -2.94543      5.55699         0.009405     -0.008818      0.002072
     -5.03811     -1.71021      9.73167        -0.004486      0.020050      0.001468
     -4.21467     -3.35953      7.82232        -0.005454      0.004072      0.014812
     -3.34772     -0.84861      7.87651        -0.002087      0.002341     -0.003380
     -1.76119      0.13029      9.79309        -0.007463      0.002425      0.000533
     -1.73812      1.36469      2.42513        -0.005096      0.005503      0.004537
     -1.73549      1.14155      7.36032        -0.004467      0.006224      0.003757
     -0.98036      1.84372      4.89891         0.020006     -0.021845      0.001969
     -0.80927      3.52071      6.94317         0.001508      0.000013     -0.014021
     -0.74765     -1.33688      7.78058        -0.000795      0.005819      0.001862
     -0.52605     -1.04352     11.89421        -0.001839      0.001835     -0.003856
     -4.37410      1.96146      9.66773        -0.003136      0.021100     -0.003907
      0.73031     -3.49147      7.67600        -0.011126     -0.002679      0.003849
      0.83725      5.58040      6.67259        -0.003477      0.004501      0.004798
      0.78598      1.12790      2.97995         0.002358      0.006634     -0.022928
      0.88652     -1.85620      9.81962         0.003797      0.005073     -0.003191
      0.88031      1.44989      6.80424        -0.000224     -0.000863      0.028786
      1.43545     -4.94307      9.80062        -0.005569     -0.005288      0.001582
      1.92026     -1.16945      7.48793        -0.000396     -0.010384     -0.010417
      1.92504     -0.36841      4.87188        -0.031323      0.008667      0.001277
     -2.07051      1.07373     12.21292         0.000557      0.003865      0.000014
     -5.85442     -1.31230      7.24027        -0.002588      0.002636     -0.000786
     -1.77084      5.90598      7.23351        -0.004636     -0.008423      0.009092
     -0.58886     -5.67561      8.16999         0.000322     -0.012184      0.001816
      3.69349      0.91391      6.69084        -0.005132      0.000459      0.003541
      4.55404      3.40614      6.98258        -0.003959      0.003014     -0.004524
     -4.61441     -1.82057      8.16382        -0.007069      0.011546      0.004414
     -1.87652     -0.24520      8.20096        -0.005693      0.005090      0.000051
     -1.86902     -0.30423     11.36613        -0.004656      0.004559      0.001351
     -0.67755      5.04523      6.40106        -0.004526      0.008804     -0.001045
     -0.59441      1.95436      6.48829         0.007040     -0.008280      0.006625
     -0.54615      1.96793      3.33396         0.004113     -0.001938     -0.001899
      0.72978     -1.93047      8.20918        -0.004093     -0.001106     -0.005020
      0.76245     -1.93135     11.42784        -0.001559      0.004895     -0.006526
      0.87213     -5.00082      8.28670        -0.007711     -0.004703      0.002023
      2.07841      0.25159      3.40417        -0.014790     -0.000549     -0.002290
      4.92132      1.88215      6.47720        -0.008735      0.001431      0.003329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53068148 eV

  ML energy  without entropy=     -320.53068148  ML energy(sigma->0) =     -320.53068148

      MLFF:  cpu time      0.0122: real time      0.0125
     LOOP+:  cpu time      0.0122: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.17298434 E(eV): -.32053068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      712  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36254   -12.60762   -14.42970     1.38280    -1.36143    -0.50240
  in kB     -26.60921   -25.10591   -28.73428     2.75361    -2.71106    -1.00045
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.609     -25.106     -28.734       2.754      -2.711      -1.000
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12034      0.25534      6.51287        -0.009036     -0.000018      0.004618
      0.33181     -4.04966      4.77711         0.022544     -0.004661     -0.003303
      1.14755     -2.90988      4.74263         0.057026     -0.031707     -0.009037
      0.50353     -2.02952      4.94143         0.022605      0.000724     -0.011151
     -2.36162      4.08236      8.64297         0.020052     -0.017792     -0.000808
      1.89180     -2.94579      5.55707         0.009440     -0.008851      0.002079
     -5.03815     -1.71006      9.73168        -0.004468      0.019999      0.001456
     -4.21471     -3.35950      7.82243        -0.005457      0.004046      0.014775
     -3.34773     -0.84860      7.87648        -0.002082      0.002318     -0.003391
     -1.76124      0.13031      9.79309        -0.007474      0.002439      0.000527
     -1.73816      1.36473      2.42516        -0.005128      0.005479      0.004562
     -1.73552      1.14160      7.36035        -0.004464      0.006219      0.003746
     -0.98020      1.84355      4.89892         0.019968     -0.021808      0.001967
     -0.80926      3.52071      6.94307         0.001511      0.000015     -0.013998
     -0.74766     -1.33684      7.78059        -0.000787      0.005831      0.001865
     -0.52606     -1.04351     11.89418        -0.001840      0.001849     -0.003860
     -4.37412      1.96161      9.66770        -0.003179      0.021278     -0.003901
      0.73022     -3.49149      7.67603        -0.011145     -0.002678      0.003853
      0.83723      5.58043      6.67262        -0.003463      0.004481      0.004778
      0.78600      1.12795      2.97977         0.002345      0.006628     -0.022897
      0.88655     -1.85616      9.81960         0.003789      0.005061     -0.003185
      0.88031      1.44988      6.80446        -0.000229     -0.000872      0.028724
      1.43540     -4.94311      9.80063        -0.005490     -0.005239      0.001586
      1.92026     -1.16953      7.48785        -0.000396     -0.010378     -0.010407
      1.92480     -0.36834      4.87189        -0.031411      0.008607      0.001265
     -2.07050      1.07376     12.21292         0.000518      0.003858      0.000015
     -5.85444     -1.31228      7.24026        -0.002596      0.002604     -0.000783
     -1.77088      5.90592      7.23358        -0.004595     -0.008366      0.009056
     -0.58886     -5.67570      8.17000         0.000316     -0.012168      0.001958
      3.69346      0.91392      6.69086        -0.005130      0.000427      0.003417
      4.55401      3.40616      6.98255        -0.004000      0.002995     -0.004525
     -4.61444     -1.82052      8.16383        -0.007058      0.011496      0.004385
     -1.87654     -0.24518      8.20096        -0.005702      0.005093      0.000042
     -1.86904     -0.30421     11.36614        -0.004666      0.004566      0.001336
     -0.67757      5.04527      6.40106        -0.004510      0.008794     -0.001062
     -0.59438      1.95432      6.48832         0.007025     -0.008272      0.006602
     -0.54613      1.96792      3.33395         0.004076     -0.001956     -0.001894
      0.72976     -1.93048      8.20916        -0.004093     -0.001102     -0.005007
      0.76244     -1.93133     11.42781        -0.001588      0.004866     -0.006515
      0.87210     -5.00084      8.28671        -0.007700     -0.004680      0.002075
      2.07835      0.25159      3.40416        -0.014799     -0.000543     -0.002259
      4.92128      1.88216      6.47721        -0.008730      0.001420      0.003296
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53084269 eV

  ML energy  without entropy=     -320.53084269  ML energy(sigma->0) =     -320.53084269

      MLFF:  cpu time      0.0100: real time      0.0198
     LOOP+:  cpu time      0.0100: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.17481180 E(eV): -.32053084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      713  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36220   -12.60865   -14.42968     1.38151    -1.36124    -0.50320
  in kB     -26.60853   -25.10796   -28.73423     2.75104    -2.71068    -1.00204
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.608     -25.108     -28.734       2.751      -2.711      -1.002
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12030      0.25534      6.51289        -0.009059     -0.000052      0.004558
      0.33204     -4.04970      4.77707         0.022553     -0.004572     -0.003255
      1.14812     -2.91020      4.74254         0.057146     -0.031722     -0.008977
      0.50444     -2.02949      4.94098         0.022685      0.000750     -0.011129
     -2.36081      4.08164      8.64294         0.020078     -0.017819     -0.000793
      1.89217     -2.94614      5.55716         0.009476     -0.008884      0.002086
     -5.03818     -1.70991      9.73170        -0.004451      0.019949      0.001444
     -4.21476     -3.35947      7.82255        -0.005461      0.004021      0.014739
     -3.34775     -0.84858      7.87646        -0.002077      0.002296     -0.003403
     -1.76130      0.13033      9.79310        -0.007484      0.002452      0.000520
     -1.73820      1.36477      2.42519        -0.005160      0.005456      0.004587
     -1.73556      1.14164      7.36038        -0.004460      0.006215      0.003734
     -0.98005      1.84339      4.89894         0.019930     -0.021771      0.001964
     -0.80925      3.52071      6.94296         0.001514      0.000017     -0.013975
     -0.74767     -1.33680      7.78060        -0.000780      0.005842      0.001868
     -0.52607     -1.04349     11.89415        -0.001840      0.001862     -0.003864
     -4.37415      1.96177      9.66767        -0.003223      0.021456     -0.003895
      0.73014     -3.49151      7.67606        -0.011164     -0.002677      0.003857
      0.83720      5.58046      6.67266        -0.003448      0.004461      0.004758
      0.78602      1.12800      2.97960         0.002331      0.006621     -0.022866
      0.88658     -1.85612      9.81957         0.003781      0.005049     -0.003178
      0.88031      1.44988      6.80468        -0.000234     -0.000881      0.028663
      1.43536     -4.94315      9.80064        -0.005411     -0.005191      0.001590
      1.92025     -1.16961      7.48777        -0.000396     -0.010371     -0.010398
      1.92456     -0.36828      4.87190        -0.031501      0.008546      0.001253
     -2.07050      1.07379     12.21292         0.000480      0.003851      0.000017
     -5.85446     -1.31226      7.24026        -0.002604      0.002572     -0.000780
     -1.77092      5.90585      7.23365        -0.004554     -0.008308      0.009020
     -0.58886     -5.67580      8.17001         0.000310     -0.012152      0.002101
      3.69342      0.91392      6.69089        -0.005128      0.000395      0.003293
      4.55398      3.40619      6.98251        -0.004042      0.002976     -0.004526
     -4.61447     -1.82047      8.16385        -0.007047      0.011446      0.004357
     -1.87657     -0.24516      8.20096        -0.005710      0.005095      0.000033
     -1.86906     -0.30419     11.36614        -0.004676      0.004573      0.001322
     -0.67759      5.04531      6.40106        -0.004493      0.008785     -0.001078
     -0.59435      1.95429      6.48834         0.007011     -0.008265      0.006579
     -0.54611      1.96791      3.33394         0.004040     -0.001974     -0.001889
      0.72975     -1.93048      8.20914        -0.004094     -0.001098     -0.004994
      0.76244     -1.93131     11.42779        -0.001617      0.004837     -0.006504
      0.87207     -5.00086      8.28672        -0.007689     -0.004658      0.002127
      2.07828      0.25158      3.40415        -0.014809     -0.000536     -0.002228
      4.92125      1.88216      6.47723        -0.008725      0.001409      0.003262
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53100401 eV

  ML energy  without entropy=     -320.53100401  ML energy(sigma->0) =     -320.53100401

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.17663982 E(eV): -.32053100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      714  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36187   -12.60968   -14.42966     1.38022    -1.36105    -0.50399
  in kB     -26.60787   -25.11002   -28.73419     2.74847    -2.71031    -1.00361
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.608     -25.110     -28.734       2.748      -2.710      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12026      0.25534      6.51291        -0.009082     -0.000084      0.004498
      0.33227     -4.04975      4.77704         0.022561     -0.004484     -0.003207
      1.14870     -2.91052      4.74244         0.057267     -0.031740     -0.008918
      0.50535     -2.02946      4.94053         0.022766      0.000777     -0.011109
     -2.36000      4.08093      8.64291         0.020105     -0.017847     -0.000779
      1.89255     -2.94650      5.55724         0.009511     -0.008918      0.002092
     -5.03822     -1.70975      9.73171        -0.004434      0.019898      0.001433
     -4.21480     -3.35943      7.82266        -0.005464      0.003996      0.014702
     -3.34776     -0.84856      7.87643        -0.002072      0.002273     -0.003414
     -1.76136      0.13034      9.79310        -0.007494      0.002466      0.000514
     -1.73824      1.36482      2.42523        -0.005192      0.005432      0.004612
     -1.73559      1.14169      7.36041        -0.004456      0.006210      0.003723
     -0.97990      1.84322      4.89895         0.019893     -0.021734      0.001962
     -0.80924      3.52071      6.94285         0.001517      0.000019     -0.013952
     -0.74767     -1.33675      7.78062        -0.000773      0.005854      0.001871
     -0.52609     -1.04348     11.89412        -0.001841      0.001876     -0.003867
     -4.37417      1.96193      9.66764        -0.003268      0.021634     -0.003888
      0.73005     -3.49153      7.67609        -0.011182     -0.002676      0.003861
      0.83717      5.58050      6.67270        -0.003433      0.004440      0.004738
      0.78604      1.12805      2.97942         0.002318      0.006615     -0.022836
      0.88661     -1.85608      9.81955         0.003774      0.005037     -0.003171
      0.88031      1.44987      6.80490        -0.000239     -0.000889      0.028602
      1.43532     -4.94319      9.80065        -0.005333     -0.005142      0.001594
      1.92025     -1.16969      7.48769        -0.000397     -0.010363     -0.010388
      1.92433     -0.36821      4.87191        -0.031591      0.008486      0.001241
     -2.07050      1.07382     12.21292         0.000441      0.003844      0.000018
     -5.85448     -1.31224      7.24025        -0.002612      0.002541     -0.000778
     -1.77095      5.90579      7.23371        -0.004513     -0.008251      0.008985
     -0.58885     -5.67589      8.17003         0.000304     -0.012136      0.002244
      3.69338      0.91392      6.69092        -0.005125      0.000364      0.003170
      4.55395      3.40621      6.98248        -0.004083      0.002956     -0.004527
     -4.61450     -1.82042      8.16387        -0.007036      0.011396      0.004328
     -1.87659     -0.24514      8.20096        -0.005718      0.005097      0.000025
     -1.86908     -0.30417     11.36615        -0.004686      0.004579      0.001307
     -0.67761      5.04534      6.40105        -0.004477      0.008776     -0.001095
     -0.59432      1.95425      6.48837         0.006997     -0.008257      0.006556
     -0.54610      1.96790      3.33394         0.004004     -0.001992     -0.001884
      0.72973     -1.93049      8.20912        -0.004094     -0.001094     -0.004982
      0.76243     -1.93129     11.42776        -0.001646      0.004808     -0.006494
      0.87203     -5.00088      8.28673        -0.007679     -0.004636      0.002179
      2.07822      0.25158      3.40414        -0.014819     -0.000529     -0.002197
      4.92121      1.88217      6.47724        -0.008720      0.001398      0.003229
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53116545 eV

  ML energy  without entropy=     -320.53116545  ML energy(sigma->0) =     -320.53116545

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.17846840 E(eV): -.32053117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      715  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36156   -12.61074   -14.42964     1.37894    -1.36086    -0.50478
  in kB     -26.60726   -25.11212   -28.73416     2.74592    -2.70993    -1.00518
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.607     -25.112     -28.734       2.746      -2.710      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12022      0.25534      6.51293        -0.009105     -0.000116      0.004439
      0.33249     -4.04980      4.77701         0.022569     -0.004395     -0.003159
      1.14927     -2.91084      4.74235         0.057388     -0.031758     -0.008859
      0.50626     -2.02943      4.94008         0.022850      0.000800     -0.011088
     -2.35919      4.08021      8.64287         0.020131     -0.017876     -0.000764
      1.89294     -2.94686      5.55732         0.009547     -0.008952      0.002099
     -5.03825     -1.70960      9.73172        -0.004417      0.019848      0.001421
     -4.21484     -3.35940      7.82277        -0.005468      0.003971      0.014666
     -3.34778     -0.84854      7.87641        -0.002067      0.002251     -0.003425
     -1.76141      0.13036      9.79311        -0.007504      0.002480      0.000508
     -1.73828      1.36486      2.42526        -0.005224      0.005409      0.004637
     -1.73562      1.14174      7.36044        -0.004452      0.006205      0.003711
     -0.97975      1.84305      4.89897         0.019856     -0.021697      0.001959
     -0.80923      3.52071      6.94275         0.001519      0.000020     -0.013928
     -0.74768     -1.33671      7.78063        -0.000765      0.005864      0.001874
     -0.52610     -1.04347     11.89409        -0.001841      0.001890     -0.003871
     -4.37419      1.96209      9.66761        -0.003313      0.021812     -0.003880
      0.72997     -3.49155      7.67612        -0.011200     -0.002675      0.003865
      0.83715      5.58053      6.67273        -0.003418      0.004420      0.004717
      0.78606      1.12810      2.97925         0.002305      0.006609     -0.022806
      0.88664     -1.85605      9.81952         0.003764      0.005028     -0.003165
      0.88030      1.44986      6.80512        -0.000243     -0.000897      0.028542
      1.43527     -4.94323      9.80067        -0.005255     -0.005094      0.001597
      1.92025     -1.16976      7.48761        -0.000397     -0.010356     -0.010379
      1.92409     -0.36814      4.87192        -0.031682      0.008426      0.001229
     -2.07049      1.07385     12.21292         0.000403      0.003837      0.000019
     -5.85450     -1.31222      7.24024        -0.002620      0.002510     -0.000775
     -1.77099      5.90573      7.23378        -0.004472     -0.008195      0.008950
     -0.58885     -5.67598      8.17004         0.000298     -0.012121      0.002386
      3.69334      0.91393      6.69095        -0.005123      0.000333      0.003047
      4.55392      3.40623      6.98244        -0.004123      0.002937     -0.004528
     -4.61453     -1.82037      8.16389        -0.007026      0.011347      0.004301
     -1.87662     -0.24511      8.20096        -0.005727      0.005100      0.000016
     -1.86910     -0.30415     11.36615        -0.004696      0.004585      0.001293
     -0.67763      5.04538      6.40105        -0.004461      0.008766     -0.001111
     -0.59429      1.95422      6.48840         0.006984     -0.008250      0.006533
     -0.54608      1.96789      3.33393         0.003968     -0.002009     -0.001880
      0.72971     -1.93049      8.20909        -0.004094     -0.001090     -0.004969
      0.76242     -1.93127     11.42773        -0.001674      0.004780     -0.006484
      0.87200     -5.00090      8.28674        -0.007668     -0.004614      0.002231
      2.07816      0.25158      3.40413        -0.014830     -0.000522     -0.002166
      4.92117      1.88218      6.47726        -0.008715      0.001387      0.003196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53132702 eV

  ML energy  without entropy=     -320.53132702  ML energy(sigma->0) =     -320.53132702

      MLFF:  cpu time      0.0100: real time      0.0168
     LOOP+:  cpu time      0.0100: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.18029756 E(eV): -.32053133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      716  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36126   -12.61178   -14.42962     1.37765    -1.36067    -0.50556
  in kB     -26.60665   -25.11419   -28.73412     2.74336    -2.70955    -1.00674
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.606     -25.114     -28.734       2.743      -2.710      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12018      0.25534      6.51295        -0.009129     -0.000148      0.004379
      0.33272     -4.04985      4.77697         0.022577     -0.004307     -0.003111
      1.14985     -2.91116      4.74226         0.057511     -0.031778     -0.008801
      0.50718     -2.02940      4.93963         0.022932      0.000828     -0.011068
     -2.35838      4.07949      8.64284         0.020158     -0.017905     -0.000749
      1.89332     -2.94721      5.55741         0.009582     -0.008986      0.002106
     -5.03828     -1.70945      9.73173        -0.004400      0.019797      0.001410
     -4.21488     -3.35937      7.82288        -0.005471      0.003946      0.014629
     -3.34779     -0.84853      7.87638        -0.002062      0.002230     -0.003436
     -1.76147      0.13038      9.79311        -0.007515      0.002494      0.000502
     -1.73832      1.36490      2.42530        -0.005256      0.005386      0.004662
     -1.73566      1.14178      7.36047        -0.004449      0.006200      0.003699
     -0.97960      1.84289      4.89898         0.019820     -0.021660      0.001957
     -0.80921      3.52071      6.94264         0.001521      0.000022     -0.013905
     -0.74768     -1.33666      7.78065        -0.000758      0.005875      0.001877
     -0.52612     -1.04345     11.89406        -0.001841      0.001904     -0.003874
     -4.37422      1.96225      9.66758        -0.003359      0.021989     -0.003872
      0.72988     -3.49157      7.67615        -0.011218     -0.002673      0.003869
      0.83712      5.58057      6.67277        -0.003404      0.004399      0.004697
      0.78607      1.12815      2.97908         0.002291      0.006603     -0.022777
      0.88666     -1.85601      9.81950         0.003757      0.005017     -0.003159
      0.88030      1.44986      6.80533        -0.000248     -0.000904      0.028483
      1.43523     -4.94327      9.80068        -0.005178     -0.005047      0.001601
      1.92024     -1.16984      7.48753        -0.000398     -0.010348     -0.010370
      1.92385     -0.36808      4.87193        -0.031774      0.008366      0.001217
     -2.07049      1.07388     12.21292         0.000364      0.003829      0.000020
     -5.85452     -1.31220      7.24024        -0.002628      0.002479     -0.000772
     -1.77102      5.90566      7.23385        -0.004431     -0.008138      0.008915
     -0.58885     -5.67607      8.17006         0.000291     -0.012105      0.002528
      3.69330      0.91393      6.69097        -0.005121      0.000302      0.002924
      4.55389      3.40626      6.98241        -0.004164      0.002919     -0.004529
     -4.61456     -1.82032      8.16391        -0.007015      0.011298      0.004273
     -1.87664     -0.24509      8.20096        -0.005735      0.005102      0.000008
     -1.86912     -0.30413     11.36616        -0.004705      0.004591      0.001278
     -0.67765      5.04542      6.40104        -0.004445      0.008757     -0.001127
     -0.59426      1.95418      6.48843         0.006970     -0.008242      0.006511
     -0.54606      1.96788      3.33392         0.003933     -0.002027     -0.001876
      0.72969     -1.93050      8.20907        -0.004094     -0.001085     -0.004957
      0.76242     -1.93125     11.42770        -0.001702      0.004752     -0.006474
      0.87197     -5.00092      8.28675        -0.007658     -0.004592      0.002282
      2.07809      0.25158      3.40412        -0.014841     -0.000515     -0.002135
      4.92113      1.88218      6.47727        -0.008710      0.001376      0.003163
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53148872 eV

  ML energy  without entropy=     -320.53148872  ML energy(sigma->0) =     -320.53148872

      MLFF:  cpu time      0.0102: real time      0.0144
     LOOP+:  cpu time      0.0102: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.18212731 E(eV): -.32053149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      717  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36097   -12.61282   -14.42961     1.37637    -1.36048    -0.50634
  in kB     -26.60607   -25.11627   -28.73409     2.74080    -2.70917    -1.00828
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.606     -25.116     -28.734       2.741      -2.709      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12014      0.25534      6.51297        -0.009152     -0.000179      0.004320
      0.33295     -4.04989      4.77694         0.022585     -0.004220     -0.003062
      1.15042     -2.91148      4.74217         0.057634     -0.031800     -0.008744
      0.50809     -2.02937      4.93918         0.023014      0.000856     -0.011049
     -2.35757      4.07877      8.64281         0.020186     -0.017936     -0.000735
      1.89370     -2.94757      5.55749         0.009618     -0.009021      0.002113
     -5.03832     -1.70930      9.73174        -0.004383      0.019747      0.001398
     -4.21492     -3.35934      7.82299        -0.005474      0.003922      0.014593
     -3.34781     -0.84851      7.87636        -0.002057      0.002208     -0.003446
     -1.76153      0.13040      9.79311        -0.007525      0.002507      0.000495
     -1.73835      1.36494      2.42533        -0.005288      0.005363      0.004687
     -1.73569      1.14183      7.36049        -0.004445      0.006195      0.003688
     -0.97945      1.84273      4.89900         0.019785     -0.021624      0.001954
     -0.80920      3.52071      6.94254         0.001523      0.000024     -0.013881
     -0.74769     -1.33662      7.78066        -0.000751      0.005886      0.001880
     -0.52613     -1.04344     11.89403        -0.001841      0.001917     -0.003878
     -4.37424      1.96242      9.66755        -0.003406      0.022167     -0.003863
      0.72980     -3.49159      7.67618        -0.011235     -0.002672      0.003873
      0.83710      5.58060      6.67280        -0.003389      0.004378      0.004678
      0.78609      1.12820      2.97891         0.002278      0.006597     -0.022749
      0.88669     -1.85597      9.81947         0.003750      0.005005     -0.003152
      0.88030      1.44985      6.80555        -0.000252     -0.000910      0.028424
      1.43519     -4.94331      9.80069        -0.005101     -0.004999      0.001604
      1.92024     -1.16992      7.48746        -0.000398     -0.010340     -0.010361
      1.92361     -0.36802      4.87194        -0.031866      0.008306      0.001205
     -2.07048      1.07391     12.21292         0.000325      0.003822      0.000021
     -5.85454     -1.31218      7.24023        -0.002635      0.002448     -0.000769
     -1.77105      5.90560      7.23392        -0.004391     -0.008081      0.008881
     -0.58885     -5.67616      8.17007         0.000285     -0.012090      0.002670
      3.69326      0.91393      6.69100        -0.005119      0.000272      0.002802
      4.55386      3.40628      6.98238        -0.004204      0.002900     -0.004531
     -4.61459     -1.82027      8.16393        -0.007005      0.011250      0.004246
     -1.87667     -0.24507      8.20096        -0.005744      0.005103     -0.000001
     -1.86914     -0.30411     11.36616        -0.004715      0.004596      0.001264
     -0.67767      5.04546      6.40104        -0.004430      0.008747     -0.001142
     -0.59423      1.95415      6.48846         0.006956     -0.008235      0.006488
     -0.54604      1.96788      3.33391         0.003897     -0.002044     -0.001871
      0.72968     -1.93050      8.20905        -0.004094     -0.001081     -0.004944
      0.76241     -1.93123     11.42767        -0.001730      0.004724     -0.006464
      0.87194     -5.00094      8.28675        -0.007648     -0.004570      0.002332
      2.07803      0.25158      3.40411        -0.014852     -0.000508     -0.002104
      4.92110      1.88219      6.47729        -0.008705      0.001366      0.003130
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53165055 eV

  ML energy  without entropy=     -320.53165055  ML energy(sigma->0) =     -320.53165055

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.18395766 E(eV): -.32053165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      718  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36069   -12.61387   -14.42959     1.37508    -1.36029    -0.50710
  in kB     -26.60552   -25.11836   -28.73406     2.73824    -2.70879    -1.00981
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.605     -25.118     -28.734       2.738      -2.709      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12010      0.25534      6.51299        -0.009176     -0.000209      0.004261
      0.33317     -4.04994      4.77691         0.022593     -0.004132     -0.003014
      1.15100     -2.91180      4.74208         0.057758     -0.031822     -0.008687
      0.50901     -2.02934      4.93873         0.023097      0.000883     -0.011030
     -2.35676      4.07805      8.64278         0.020213     -0.017967     -0.000721
      1.89408     -2.94793      5.55758         0.009653     -0.009056      0.002120
     -5.03835     -1.70915      9.73175        -0.004366      0.019697      0.001387
     -4.21496     -3.35931      7.82310        -0.005478      0.003897      0.014557
     -3.34783     -0.84849      7.87633        -0.002053      0.002187     -0.003456
     -1.76158      0.13042      9.79312        -0.007535      0.002520      0.000489
     -1.73839      1.36498      2.42537        -0.005319      0.005340      0.004712
     -1.73572      1.14188      7.36052        -0.004441      0.006190      0.003676
     -0.97930      1.84256      4.89901         0.019750     -0.021587      0.001952
     -0.80919      3.52071      6.94243         0.001524      0.000026     -0.013857
     -0.74770     -1.33658      7.78068        -0.000745      0.005896      0.001883
     -0.52614     -1.04342     11.89400        -0.001842      0.001931     -0.003882
     -4.37427      1.96258      9.66752        -0.003454      0.022344     -0.003853
      0.72971     -3.49161      7.67621        -0.011252     -0.002671      0.003877
      0.83707      5.58063      6.67284        -0.003374      0.004357      0.004658
      0.78611      1.12825      2.97873         0.002265      0.006591     -0.022721
      0.88672     -1.85593      9.81945         0.003742      0.004994     -0.003146
      0.88030      1.44984      6.80576        -0.000256     -0.000916      0.028366
      1.43515     -4.94335      9.80070        -0.005024     -0.004952      0.001608
      1.92024     -1.17000      7.48738        -0.000399     -0.010332     -0.010352
      1.92337     -0.36795      4.87194        -0.031959      0.008247      0.001193
     -2.07048      1.07394     12.21292         0.000287      0.003815      0.000021
     -5.85456     -1.31216      7.24023        -0.002643      0.002418     -0.000766
     -1.77109      5.90554      7.23399        -0.004350     -0.008025      0.008846
     -0.58884     -5.67626      8.17009         0.000278     -0.012075      0.002812
      3.69322      0.91394      6.69102        -0.005118      0.000242      0.002680
      4.55383      3.40630      6.98234        -0.004244      0.002881     -0.004532
     -4.61462     -1.82022      8.16395        -0.006995      0.011201      0.004219
     -1.87669     -0.24505      8.20096        -0.005752      0.005105     -0.000010
     -1.86916     -0.30409     11.36617        -0.004725      0.004602      0.001249
     -0.67769      5.04549      6.40103        -0.004414      0.008738     -0.001157
     -0.59420      1.95411      6.48849         0.006943     -0.008227      0.006466
     -0.54603      1.96787      3.33390         0.003863     -0.002061     -0.001867
      0.72966     -1.93050      8.20903        -0.004095     -0.001076     -0.004932
      0.76240     -1.93121     11.42765        -0.001758      0.004697     -0.006454
      0.87190     -5.00096      8.28676        -0.007638     -0.004548      0.002383
      2.07797      0.25157      3.40411        -0.014863     -0.000500     -0.002073
      4.92106      1.88219      6.47730        -0.008700      0.001355      0.003097
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53181253 eV

  ML energy  without entropy=     -320.53181253  ML energy(sigma->0) =     -320.53181253

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.18578861 E(eV): -.32053181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      719  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36042   -12.61492   -14.42958     1.37380    -1.36010    -0.50787
  in kB     -26.60498   -25.12045   -28.73403     2.73568    -2.70842    -1.01133
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.605     -25.120     -28.734       2.736      -2.708      -1.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12006      0.25534      6.51301        -0.009200     -0.000239      0.004202
      0.33340     -4.04998      4.77688         0.022600     -0.004045     -0.002966
      1.15158     -2.91211      4.74199         0.057882     -0.031845     -0.008631
      0.50993     -2.02931      4.93829         0.023182      0.000910     -0.011012
     -2.35595      4.07734      8.64275         0.020241     -0.017998     -0.000707
      1.89447     -2.94829      5.55766         0.009689     -0.009092      0.002127
     -5.03838     -1.70900      9.73176        -0.004350      0.019647      0.001376
     -4.21500     -3.35928      7.82321        -0.005481      0.003873      0.014521
     -3.34784     -0.84847      7.87630        -0.002049      0.002166     -0.003467
     -1.76164      0.13044      9.79312        -0.007545      0.002534      0.000483
     -1.73843      1.36502      2.42540        -0.005351      0.005318      0.004736
     -1.73576      1.14193      7.36055        -0.004437      0.006185      0.003664
     -0.97915      1.84240      4.89903         0.019716     -0.021551      0.001949
     -0.80918      3.52071      6.94233         0.001524      0.000028     -0.013833
     -0.74770     -1.33653      7.78069        -0.000738      0.005906      0.001886
     -0.52616     -1.04341     11.89397        -0.001842      0.001944     -0.003885
     -4.37429      1.96274      9.66749        -0.003502      0.022522     -0.003843
      0.72963     -3.49163      7.67623        -0.011269     -0.002669      0.003880
      0.83705      5.58067      6.67287        -0.003360      0.004336      0.004638
      0.78613      1.12830      2.97856         0.002252      0.006586     -0.022693
      0.88675     -1.85589      9.81943         0.003735      0.004983     -0.003140
      0.88030      1.44984      6.80598        -0.000260     -0.000922      0.028308
      1.43511     -4.94338      9.80071        -0.004948     -0.004905      0.001611
      1.92024     -1.17008      7.48730        -0.000400     -0.010323     -0.010343
      1.92313     -0.36789      4.87195        -0.032053      0.008188      0.001182
     -2.07048      1.07397     12.21292         0.000248      0.003808      0.000022
     -5.85458     -1.31214      7.24022        -0.002651      0.002388     -0.000763
     -1.77112      5.90548      7.23405        -0.004309     -0.007969      0.008812
     -0.58884     -5.67635      8.17011         0.000272     -0.012059      0.002954
      3.69318      0.91394      6.69104        -0.005116      0.000212      0.002559
      4.55380      3.40632      6.98231        -0.004283      0.002863     -0.004533
     -4.61465     -1.82017      8.16397        -0.006985      0.011153      0.004192
     -1.87671     -0.24503      8.20096        -0.005760      0.005107     -0.000018
     -1.86918     -0.30407     11.36618        -0.004735      0.004607      0.001235
     -0.67771      5.04553      6.40103        -0.004399      0.008729     -0.001173
     -0.59417      1.95407      6.48851         0.006930     -0.008219      0.006444
     -0.54601      1.96786      3.33390         0.003828     -0.002077     -0.001864
      0.72964     -1.93051      8.20901        -0.004095     -0.001071     -0.004921
      0.76240     -1.93119     11.42762        -0.001785      0.004670     -0.006444
      0.87187     -5.00098      8.28677        -0.007628     -0.004526      0.002433
      2.07790      0.25157      3.40410        -0.014875     -0.000492     -0.002043
      4.92102      1.88220      6.47731        -0.008695      0.001345      0.003064
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53197466 eV

  ML energy  without entropy=     -320.53197466  ML energy(sigma->0) =     -320.53197466

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.18762018 E(eV): -.32053197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      720  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36009   -12.61574   -14.42947     1.37264    -1.36007    -0.50871
  in kB     -26.60433   -25.12208   -28.73382     2.73339    -2.70834    -1.01301
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.604     -25.122     -28.734       2.733      -2.708      -1.013
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.12002      0.25534      6.51303        -0.009224     -0.000268      0.004143
      0.33363     -4.05002      4.77685         0.022642     -0.003895     -0.002959
      1.15215     -2.91243      4.74191         0.058007     -0.031869     -0.008575
      0.51085     -2.02927      4.93785         0.023267      0.000935     -0.010993
     -2.35515      4.07662      8.64272         0.020270     -0.018031     -0.000693
      1.89485     -2.94865      5.55775         0.009725     -0.009128      0.002133
     -5.03842     -1.70885      9.73177        -0.004333      0.019597      0.001365
     -4.21504     -3.35925      7.82332        -0.005484      0.003849      0.014485
     -3.34786     -0.84846      7.87628        -0.002044      0.002145     -0.003477
     -1.76169      0.13046      9.79313        -0.007554      0.002547      0.000476
     -1.73847      1.36506      2.42544        -0.005382      0.005295      0.004761
     -1.73579      1.14197      7.36058        -0.004433      0.006179      0.003652
     -0.97900      1.84224      4.89904         0.019682     -0.021515      0.001947
     -0.80917      3.52071      6.94222         0.001525      0.000029     -0.013809
     -0.74771     -1.33649      7.78070        -0.000731      0.005916      0.001889
     -0.52617     -1.04340     11.89394        -0.001842      0.001958     -0.003889
     -4.37432      1.96291      9.66746        -0.003551      0.022699     -0.003833
      0.72955     -3.49165      7.67626        -0.011285     -0.002668      0.003884
      0.83702      5.58070      6.67291        -0.003345      0.004315      0.004618
      0.78614      1.12835      2.97839         0.002239      0.006581     -0.022666
      0.88678     -1.85586      9.81940         0.003728      0.004972     -0.003134
      0.88029      1.44983      6.80619        -0.000264     -0.000927      0.028251
      1.43508     -4.94342      9.80073        -0.004872     -0.004859      0.001614
      1.92023     -1.17015      7.48722        -0.000401     -0.010314     -0.010334
      1.92289     -0.36783      4.87196        -0.032148      0.008129      0.001170
     -2.07048      1.07400     12.21292         0.000210      0.003801      0.000022
     -5.85460     -1.31212      7.24022        -0.002659      0.002358     -0.000760
     -1.77115      5.90542      7.23412        -0.004304     -0.007976      0.008820
     -0.58884     -5.67644      8.17013         0.000266     -0.012043      0.003094
      3.69315      0.91394      6.69106        -0.005114      0.000182      0.002438
      4.55377      3.40634      6.98227        -0.004323      0.002845     -0.004535
     -4.61468     -1.82012      8.16398        -0.006975      0.011106      0.004166
     -1.87674     -0.24500      8.20096        -0.005769      0.005108     -0.000027
     -1.86920     -0.30405     11.36618        -0.004745      0.004612      0.001220
     -0.67773      5.04557      6.40102        -0.004383      0.008719     -0.001187
     -0.59414      1.95404      6.48854         0.006917     -0.008212      0.006422
     -0.54599      1.96785      3.33389         0.003793     -0.002094     -0.001860
      0.72962     -1.93051      8.20899        -0.004095     -0.001067     -0.004909
      0.76239     -1.93117     11.42759        -0.001812      0.004643     -0.006435
      0.87184     -5.00100      8.28678        -0.007619     -0.004504      0.002483
      2.07784      0.25157      3.40409        -0.014887     -0.000485     -0.002012
      4.92098      1.88220      6.47733        -0.008690      0.001334      0.003032
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53213695 eV

  ML energy  without entropy=     -320.53213695  ML energy(sigma->0) =     -320.53213695

      MLFF:  cpu time      0.0102: real time      0.0156
     LOOP+:  cpu time      0.0102: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.18945238 E(eV): -.32053214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      721  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35986   -12.61681   -14.42947     1.37135    -1.35987    -0.50946
  in kB     -26.60386   -25.12422   -28.73381     2.73081    -2.70795    -1.01451
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.604     -25.124     -28.734       2.731      -2.708      -1.015
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11998      0.25534      6.51305        -0.009248     -0.000297      0.004084
      0.33385     -4.05006      4.77682         0.022629     -0.003833     -0.002910
      1.15273     -2.91275      4.74182         0.058136     -0.031889     -0.008521
      0.51177     -2.02924      4.93740         0.023352      0.000961     -0.010974
     -2.35434      4.07590      8.64269         0.020299     -0.018063     -0.000679
      1.89524     -2.94902      5.55783         0.009761     -0.009164      0.002140
     -5.03845     -1.70871      9.73178        -0.004317      0.019547      0.001355
     -4.21509     -3.35922      7.82343        -0.005487      0.003826      0.014450
     -3.34787     -0.84844      7.87625        -0.002040      0.002124     -0.003487
     -1.76175      0.13047      9.79313        -0.007564      0.002559      0.000470
     -1.73851      1.36510      2.42547        -0.005413      0.005273      0.004785
     -1.73582      1.14202      7.36061        -0.004429      0.006174      0.003639
     -0.97885      1.84207      4.89906         0.019649     -0.021479      0.001944
     -0.80916      3.52071      6.94212         0.001525      0.000031     -0.013785
     -0.74771     -1.33644      7.78072        -0.000725      0.005925      0.001892
     -0.52619     -1.04338     11.89391        -0.001842      0.001971     -0.003893
     -4.37434      1.96308      9.66743        -0.003586      0.022895     -0.003822
      0.72946     -3.49167      7.67629        -0.011301     -0.002667      0.003888
      0.83699      5.58073      6.67294        -0.003331      0.004294      0.004598
      0.78616      1.12840      2.97822         0.002227      0.006576     -0.022640
      0.88681     -1.85582      9.81938         0.003721      0.004962     -0.003128
      0.88029      1.44982      6.80641        -0.000267     -0.000932      0.028195
      1.43504     -4.94346      9.80074        -0.004797     -0.004813      0.001617
      1.92023     -1.17023      7.48714        -0.000403     -0.010305     -0.010325
      1.92266     -0.36776      4.87197        -0.032244      0.008070      0.001159
     -2.07047      1.07402     12.21292         0.000171      0.003793      0.000023
     -5.85462     -1.31211      7.24021        -0.002667      0.002329     -0.000757
     -1.77119      5.90536      7.23419        -0.004263     -0.007919      0.008786
     -0.58884     -5.67653      8.17015         0.000260     -0.012026      0.003233
      3.69311      0.91394      6.69108        -0.005113      0.000152      0.002318
      4.55374      3.40637      6.98224        -0.004362      0.002827     -0.004536
     -4.61471     -1.82008      8.16400        -0.006966      0.011058      0.004139
     -1.87676     -0.24498      8.20096        -0.005777      0.005109     -0.000036
     -1.86922     -0.30403     11.36619        -0.004754      0.004617      0.001206
     -0.67775      5.04561      6.40102        -0.004369      0.008709     -0.001201
     -0.59411      1.95400      6.48857         0.006904     -0.008204      0.006401
     -0.54598      1.96784      3.33388         0.003759     -0.002110     -0.001857
      0.72961     -1.93052      8.20897        -0.004095     -0.001062     -0.004897
      0.76238     -1.93115     11.42756        -0.001839      0.004616     -0.006425
      0.87180     -5.00102      8.28679        -0.007609     -0.004482      0.002532
      2.07777      0.25157      3.40408        -0.014899     -0.000478     -0.001982
      4.92095      1.88221      6.47734        -0.008685      0.001324      0.002999
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53229941 eV

  ML energy  without entropy=     -320.53229941  ML energy(sigma->0) =     -320.53229941

      MLFF:  cpu time      0.0103: real time      0.0143
     LOOP+:  cpu time      0.0103: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.19128523 E(eV): -.32053230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      722  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35964   -12.61790   -14.42947     1.37006    -1.35968    -0.51021
  in kB     -26.60342   -25.12638   -28.73382     2.72824    -2.70756    -1.01599
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.603     -25.126     -28.734       2.728      -2.708      -1.016
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11993      0.25534      6.51307        -0.009273     -0.000325      0.004026
      0.33408     -4.05010      4.77679         0.022616     -0.003772     -0.002859
      1.15331     -2.91307      4.74173         0.058266     -0.031911     -0.008468
      0.51270     -2.02920      4.93696         0.023438      0.000985     -0.010955
     -2.35353      4.07518      8.64266         0.020329     -0.018096     -0.000665
      1.89562     -2.94938      5.55792         0.009797     -0.009201      0.002147
     -5.03848     -1.70856      9.73179        -0.004301      0.019498      0.001345
     -4.21513     -3.35920      7.82354        -0.005491      0.003802      0.014414
     -3.34789     -0.84842      7.87623        -0.002036      0.002103     -0.003496
     -1.76181      0.13049      9.79313        -0.007574      0.002572      0.000464
     -1.73855      1.36514      2.42551        -0.005444      0.005251      0.004810
     -1.73586      1.14206      7.36063        -0.004425      0.006168      0.003627
     -0.97870      1.84191      4.89907         0.019617     -0.021443      0.001942
     -0.80915      3.52071      6.94201         0.001524      0.000032     -0.013760
     -0.74772     -1.33640      7.78073        -0.000719      0.005935      0.001894
     -0.52620     -1.04337     11.89388        -0.001842      0.001985     -0.003896
     -4.37437      1.96325      9.66741        -0.003621      0.023091     -0.003811
      0.72938     -3.49169      7.67632        -0.011317     -0.002665      0.003892
      0.83697      5.58076      6.67298        -0.003317      0.004273      0.004579
      0.78618      1.12845      2.97805         0.002214      0.006571     -0.022614
      0.88683     -1.85578      9.81936         0.003714      0.004951     -0.003122
      0.88029      1.44982      6.80662        -0.000271     -0.000937      0.028139
      1.43500     -4.94350      9.80075        -0.004722     -0.004767      0.001621
      1.92023     -1.17031      7.48707        -0.000404     -0.010296     -0.010316
      1.92242     -0.36770      4.87198        -0.032340      0.008011      0.001147
     -2.07047      1.07405     12.21292         0.000132      0.003786      0.000023
     -5.85464     -1.31209      7.24020        -0.002675      0.002299     -0.000754
     -1.77122      5.90530      7.23425        -0.004222     -0.007862      0.008753
     -0.58884     -5.67662      8.17017         0.000253     -0.012008      0.003371
      3.69307      0.91394      6.69110        -0.005112      0.000123      0.002198
      4.55370      3.40639      6.98221        -0.004401      0.002809     -0.004538
     -4.61474     -1.82003      8.16402        -0.006956      0.011011      0.004113
     -1.87679     -0.24496      8.20096        -0.005785      0.005110     -0.000044
     -1.86924     -0.30402     11.36619        -0.004764      0.004623      0.001191
     -0.67776      5.04564      6.40101        -0.004355      0.008700     -0.001215
     -0.59408      1.95397      6.48860         0.006891     -0.008196      0.006379
     -0.54596      1.96783      3.33387         0.003725     -0.002126     -0.001854
      0.72959     -1.93052      8.20894        -0.004095     -0.001057     -0.004886
      0.76237     -1.93113     11.42753        -0.001866      0.004590     -0.006416
      0.87177     -5.00104      8.28680        -0.007600     -0.004461      0.002581
      2.07771      0.25156      3.40407        -0.014912     -0.000471     -0.001952
      4.92091      1.88222      6.47735        -0.008681      0.001314      0.002966
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53246203 eV

  ML energy  without entropy=     -320.53246203  ML energy(sigma->0) =     -320.53246203

      MLFF:  cpu time      0.0117: real time      0.0123
     LOOP+:  cpu time      0.0117: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.19311872 E(eV): -.32053246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      723  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35942   -12.61898   -14.42948     1.36877    -1.35948    -0.51094
  in kB     -26.60299   -25.12853   -28.73383     2.72568    -2.70716    -1.01746
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.603     -25.128     -28.734       2.726      -2.707      -1.017
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11989      0.25534      6.51309        -0.009297     -0.000353      0.003967
      0.33430     -4.05014      4.77676         0.022615     -0.003695     -0.002809
      1.15389     -2.91339      4.74165         0.058396     -0.031936     -0.008416
      0.51363     -2.02917      4.93652         0.023524      0.001009     -0.010934
     -2.35272      4.07446      8.64263         0.020359     -0.018129     -0.000652
      1.89601     -2.94974      5.55800         0.009833     -0.009238      0.002154
     -5.03851     -1.70841      9.73180        -0.004286      0.019448      0.001335
     -4.21517     -3.35917      7.82365        -0.005494      0.003779      0.014379
     -3.34790     -0.84841      7.87620        -0.002032      0.002083     -0.003506
     -1.76186      0.13051      9.79314        -0.007583      0.002585      0.000457
     -1.73859      1.36518      2.42554        -0.005475      0.005229      0.004834
     -1.73589      1.14211      7.36066        -0.004421      0.006162      0.003615
     -0.97856      1.84175      4.89909         0.019585     -0.021408      0.001939
     -0.80913      3.52071      6.94191         0.001524      0.000033     -0.013736
     -0.74772     -1.33635      7.78075        -0.000712      0.005944      0.001897
     -0.52621     -1.04335     11.89386        -0.001842      0.001998     -0.003900
     -4.37440      1.96342      9.66738        -0.003668      0.023274     -0.003800
      0.72929     -3.49171      7.67635        -0.011333     -0.002663      0.003896
      0.83694      5.58080      6.67301        -0.003303      0.004252      0.004559
      0.78619      1.12850      2.97788         0.002202      0.006566     -0.022589
      0.88686     -1.85574      9.81933         0.003707      0.004940     -0.003116
      0.88029      1.44981      6.80683        -0.000274     -0.000940      0.028083
      1.43496     -4.94353      9.80076        -0.004647     -0.004721      0.001624
      1.92022     -1.17039      7.48699        -0.000405     -0.010287     -0.010308
      1.92217     -0.36764      4.87199        -0.032437      0.007953      0.001136
     -2.07047      1.07408     12.21292         0.000094      0.003779      0.000023
     -5.85466     -1.31207      7.24020        -0.002682      0.002270     -0.000751
     -1.77125      5.90524      7.23432        -0.004180     -0.007804      0.008721
     -0.58883     -5.67671      8.17019         0.000247     -0.011990      0.003508
      3.69303      0.91395      6.69112        -0.005111      0.000094      0.002078
      4.55367      3.40641      6.98217        -0.004439      0.002791     -0.004539
     -4.61477     -1.81998      8.16404        -0.006947      0.010965      0.004088
     -1.87681     -0.24494      8.20096        -0.005794      0.005111     -0.000053
     -1.86926     -0.30400     11.36620        -0.004774      0.004628      0.001176
     -0.67778      5.04568      6.40101        -0.004341      0.008690     -0.001228
     -0.59405      1.95393      6.48862         0.006878     -0.008188      0.006358
     -0.54594      1.96782      3.33386         0.003692     -0.002141     -0.001851
      0.72957     -1.93053      8.20892        -0.004094     -0.001052     -0.004875
      0.76237     -1.93111     11.42751        -0.001893      0.004563     -0.006407
      0.87174     -5.00106      8.28682        -0.007590     -0.004439      0.002630
      2.07765      0.25156      3.40406        -0.014925     -0.000465     -0.001923
      4.92087      1.88222      6.47737        -0.008676      0.001304      0.002933
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53262482 eV

  ML energy  without entropy=     -320.53262482  ML energy(sigma->0) =     -320.53262482

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.19495286 E(eV): -.32053262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      724  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35921   -12.62006   -14.42949     1.36750    -1.35927    -0.51167
  in kB     -26.60258   -25.13068   -28.73386     2.72313    -2.70676    -1.01891
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.602     -25.131     -28.734       2.723      -2.707      -1.019
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11985      0.25534      6.51310        -0.009322     -0.000380      0.003909
      0.33453     -4.05018      4.77673         0.022629     -0.003602     -0.002758
      1.15446     -2.91370      4.74156         0.058525     -0.031965     -0.008365
      0.51456     -2.02913      4.93609         0.023609      0.001032     -0.010914
     -2.35191      4.07374      8.64261         0.020389     -0.018164     -0.000638
      1.89640     -2.95011      5.55809         0.009869     -0.009276      0.002160
     -5.03855     -1.70827      9.73181        -0.004270      0.019399      0.001325
     -4.21521     -3.35914      7.82376        -0.005497      0.003756      0.014344
     -3.34792     -0.84839      7.87617        -0.002029      0.002063     -0.003515
     -1.76192      0.13053      9.79314        -0.007593      0.002597      0.000451
     -1.73863      1.36522      2.42558        -0.005506      0.005208      0.004858
     -1.73592      1.14216      7.36069        -0.004417      0.006156      0.003602
     -0.97841      1.84159      4.89910         0.019553     -0.021372      0.001937
     -0.80912      3.52071      6.94181         0.001523      0.000034     -0.013712
     -0.74773     -1.33631      7.78076        -0.000706      0.005953      0.001900
     -0.52623     -1.04334     11.89383        -0.001842      0.002012     -0.003904
     -4.37442      1.96359      9.66735        -0.003727      0.023443     -0.003788
      0.72921     -3.49173      7.67638        -0.011348     -0.002662      0.003899
      0.83692      5.58083      6.67305        -0.003289      0.004230      0.004540
      0.78621      1.12855      2.97771         0.002189      0.006562     -0.022564
      0.88689     -1.85571      9.81931         0.003700      0.004930     -0.003110
      0.88029      1.44980      6.80704        -0.000277     -0.000944      0.028029
      1.43493     -4.94357      9.80077        -0.004573     -0.004676      0.001627
      1.92022     -1.17046      7.48691        -0.000407     -0.010277     -0.010299
      1.92193     -0.36758      4.87200        -0.032535      0.007896      0.001125
     -2.07047      1.07411     12.21292         0.000055      0.003771      0.000024
     -5.85468     -1.31205      7.24019        -0.002690      0.002241     -0.000748
     -1.77128      5.90518      7.23439        -0.004139     -0.007747      0.008688
     -0.58883     -5.67680      8.17022         0.000240     -0.011971      0.003643
      3.69299      0.91395      6.69114        -0.005109      0.000065      0.001959
      4.55364      3.40643      6.98214        -0.004477      0.002773     -0.004541
     -4.61480     -1.81993      8.16406        -0.006938      0.010918      0.004062
     -1.87684     -0.24492      8.20096        -0.005802      0.005112     -0.000062
     -1.86928     -0.30398     11.36620        -0.004783      0.004632      0.001162
     -0.67780      5.04572      6.40100        -0.004327      0.008680     -0.001241
     -0.59402      1.95390      6.48865         0.006866     -0.008181      0.006337
     -0.54593      1.96781      3.33386         0.003658     -0.002157     -0.001848
      0.72955     -1.93053      8.20890        -0.004094     -0.001047     -0.004864
      0.76236     -1.93109     11.42748        -0.001919      0.004537     -0.006398
      0.87171     -5.00108      8.28683        -0.007581     -0.004417      0.002678
      2.07758      0.25156      3.40405        -0.014938     -0.000458     -0.001893
      4.92084      1.88223      6.47738        -0.008671      0.001295      0.002901
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53278779 eV

  ML energy  without entropy=     -320.53278779  ML energy(sigma->0) =     -320.53278779

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.19678766 E(eV): -.32053279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      725  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35901   -12.62114   -14.42951     1.36622    -1.35907    -0.51240
  in kB     -26.60218   -25.13284   -28.73389     2.72059    -2.70635    -1.02035
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.602     -25.133     -28.734       2.721      -2.706      -1.020
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11981      0.25534      6.51312        -0.009348     -0.000406      0.003851
      0.33475     -4.05022      4.77670         0.022647     -0.003504     -0.002708
      1.15504     -2.91402      4.74148         0.058655     -0.031997     -0.008313
      0.51549     -2.02909      4.93565         0.023694      0.001055     -0.010893
     -2.35110      4.07302      8.64258         0.020420     -0.018198     -0.000625
      1.89679     -2.95047      5.55817         0.009905     -0.009315      0.002166
     -5.03858     -1.70812      9.73182        -0.004254      0.019350      0.001315
     -4.21525     -3.35911      7.82387        -0.005500      0.003733      0.014309
     -3.34793     -0.84838      7.87615        -0.002025      0.002043     -0.003524
     -1.76198      0.13055      9.79314        -0.007602      0.002610      0.000445
     -1.73867      1.36526      2.42562        -0.005537      0.005186      0.004883
     -1.73596      1.14220      7.36071        -0.004413      0.006149      0.003589
     -0.97826      1.84143      4.89912         0.019522     -0.021337      0.001934
     -0.80911      3.52071      6.94171         0.001522      0.000035     -0.013687
     -0.74773     -1.33627      7.78077        -0.000700      0.005962      0.001903
     -0.52624     -1.04332     11.89380        -0.001842      0.002025     -0.003907
     -4.37445      1.96376      9.66732        -0.003791      0.023607     -0.003776
      0.72912     -3.49175      7.67641        -0.011363     -0.002660      0.003903
      0.83689      5.58086      6.67308        -0.003275      0.004209      0.004520
      0.78623      1.12859      2.97754         0.002177      0.006557     -0.022540
      0.88692     -1.85567      9.81929         0.003694      0.004920     -0.003104
      0.88028      1.44980      6.80725        -0.000280     -0.000947      0.027975
      1.43489     -4.94360      9.80079        -0.004499     -0.004631      0.001630
      1.92022     -1.17054      7.48683        -0.000408     -0.010267     -0.010290
      1.92169     -0.36752      4.87201        -0.032633      0.007839      0.001114
     -2.07047      1.07414     12.21292         0.000017      0.003764      0.000023
     -5.85470     -1.31204      7.24019        -0.002698      0.002213     -0.000745
     -1.77132      5.90512      7.23445        -0.004097     -0.007690      0.008656
     -0.58883     -5.67689      8.17024         0.000233     -0.011951      0.003777
      3.69295      0.91395      6.69115        -0.005109      0.000036      0.001840
      4.55361      3.40645      6.98210        -0.004515      0.002756     -0.004543
     -4.61483     -1.81989      8.16407        -0.006929      0.010872      0.004037
     -1.87686     -0.24490      8.20096        -0.005810      0.005112     -0.000071
     -1.86930     -0.30396     11.36621        -0.004793      0.004637      0.001147
     -0.67782      5.04576      6.40100        -0.004314      0.008670     -0.001253
     -0.59399      1.95386      6.48868         0.006854     -0.008173      0.006316
     -0.54591      1.96781      3.33385         0.003625     -0.002172     -0.001845
      0.72954     -1.93054      8.20888        -0.004094     -0.001042     -0.004853
      0.76235     -1.93107     11.42745        -0.001945      0.004512     -0.006390
      0.87167     -5.00109      8.28684        -0.007571     -0.004395      0.002727
      2.07752      0.25156      3.40404        -0.014951     -0.000451     -0.001863
      4.92080      1.88223      6.47739        -0.008667      0.001285      0.002868
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53295093 eV

  ML energy  without entropy=     -320.53295093  ML energy(sigma->0) =     -320.53295093

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.19862312 E(eV): -.32053295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      726  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35883   -12.62226   -14.42953     1.36495    -1.35885    -0.51312
  in kB     -26.60182   -25.13507   -28.73394     2.71806    -2.70592    -1.02178
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.602     -25.135     -28.734       2.718      -2.706      -1.022
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11977      0.25533      6.51314        -0.009373     -0.000433      0.003794
      0.33498     -4.05026      4.77667         0.022660     -0.003412     -0.002658
      1.15562     -2.91434      4.74140         0.058785     -0.032030     -0.008262
      0.51642     -2.02905      4.93522         0.023780      0.001078     -0.010872
     -2.35030      4.07230      8.64255         0.020450     -0.018233     -0.000612
      1.89718     -2.95084      5.55826         0.009943     -0.009357      0.002173
     -5.03861     -1.70798      9.73183        -0.004239      0.019301      0.001306
     -4.21529     -3.35908      7.82397        -0.005503      0.003710      0.014274
     -3.34795     -0.84836      7.87612        -0.002022      0.002023     -0.003533
     -1.76203      0.13057      9.79315        -0.007612      0.002622      0.000438
     -1.73871      1.36530      2.42565        -0.005568      0.005165      0.004907
     -1.73599      1.14225      7.36074        -0.004409      0.006143      0.003577
     -0.97812      1.84127      4.89913         0.019492     -0.021301      0.001932
     -0.80910      3.52071      6.94160         0.001521      0.000036     -0.013662
     -0.74774     -1.33622      7.78079        -0.000694      0.005970      0.001906
     -0.52625     -1.04331     11.89377        -0.001842      0.002038     -0.003911
     -4.37448      1.96393      9.66729        -0.003851      0.023777     -0.003763
      0.72904     -3.49177      7.67644        -0.011378     -0.002658      0.003907
      0.83687      5.58089      6.67312        -0.003261      0.004187      0.004501
      0.78624      1.12864      2.97738         0.002165      0.006553     -0.022516
      0.88694     -1.85563      9.81926         0.003687      0.004910     -0.003098
      0.88028      1.44979      6.80746        -0.000283     -0.000950      0.027921
      1.43486     -4.94364      9.80080        -0.004425     -0.004586      0.001633
      1.92021     -1.17062      7.48676        -0.000410     -0.010257     -0.010282
      1.92145     -0.36746      4.87201        -0.032733      0.007781      0.001103
     -2.07047      1.07417     12.21292        -0.000022      0.003756      0.000023
     -5.85472     -1.31202      7.24018        -0.002706      0.002184     -0.000741
     -1.77135      5.90506      7.23452        -0.004056     -0.007634      0.008624
     -0.58883     -5.67698      8.17027         0.000226     -0.011931      0.003910
      3.69292      0.91395      6.69117        -0.005108      0.000008      0.001721
      4.55357      3.40647      6.98207        -0.004555      0.002742     -0.004545
     -4.61486     -1.81984      8.16409        -0.006920      0.010826      0.004012
     -1.87689     -0.24487      8.20096        -0.005818      0.005113     -0.000080
     -1.86932     -0.30394     11.36621        -0.004802      0.004641      0.001132
     -0.67784      5.04579      6.40099        -0.004301      0.008660     -0.001266
     -0.59396      1.95383      6.48871         0.006841     -0.008166      0.006296
     -0.54590      1.96780      3.33384         0.003592     -0.002187     -0.001843
      0.72952     -1.93054      8.20886        -0.004094     -0.001036     -0.004842
      0.76234     -1.93105     11.42743        -0.001971      0.004486     -0.006381
      0.87164     -5.00111      8.28685        -0.007561     -0.004373      0.002775
      2.07746      0.25156      3.40404        -0.014965     -0.000443     -0.001834
      4.92076      1.88224      6.47740        -0.008662      0.001275      0.002836
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53311426 eV

  ML energy  without entropy=     -320.53311426  ML energy(sigma->0) =     -320.53311426

      MLFF:  cpu time      0.0103: real time      0.0147
     LOOP+:  cpu time      0.0103: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.20045924 E(eV): -.32053311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      727  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35865   -12.62331   -14.42952     1.36368    -1.35869    -0.51384
  in kB     -26.60147   -25.13715   -28.73391     2.71553    -2.70559    -1.02323
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.601     -25.137     -28.734       2.715      -2.706      -1.023
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11973      0.25533      6.51316        -0.009398     -0.000458      0.003736
      0.33520     -4.05029      4.77664         0.022666     -0.003330     -0.002609
      1.15620     -2.91465      4.74131         0.058918     -0.032065     -0.008211
      0.51735     -2.02901      4.93478         0.023871      0.001116     -0.010864
     -2.34949      4.07158      8.64253         0.020481     -0.018269     -0.000599
      1.89757     -2.95121      5.55834         0.009979     -0.009396      0.002179
     -5.03864     -1.70783      9.73184        -0.004224      0.019252      0.001296
     -4.21533     -3.35905      7.82408        -0.005507      0.003688      0.014239
     -3.34796     -0.84835      7.87610        -0.002019      0.002003     -0.003541
     -1.76209      0.13059      9.79315        -0.007621      0.002635      0.000432
     -1.73876      1.36534      2.42569        -0.005598      0.005144      0.004931
     -1.73602      1.14229      7.36077        -0.004405      0.006136      0.003564
     -0.97797      1.84111      4.89914         0.019462     -0.021266      0.001929
     -0.80909      3.52071      6.94150         0.001519      0.000037     -0.013637
     -0.74774     -1.33618      7.78080        -0.000689      0.005979      0.001909
     -0.52627     -1.04329     11.89374        -0.001842      0.002052     -0.003915
     -4.37450      1.96411      9.66726        -0.003905      0.023956     -0.003750
      0.72896     -3.49179      7.67647        -0.011392     -0.002656      0.003910
      0.83685      5.58092      6.67315        -0.003247      0.004166      0.004481
      0.78626      1.12869      2.97721         0.002153      0.006549     -0.022493
      0.88697     -1.85560      9.81924         0.003680      0.004900     -0.003093
      0.88028      1.44978      6.80767        -0.000286     -0.000952      0.027868
      1.43482     -4.94367      9.80081        -0.004352     -0.004541      0.001636
      1.92021     -1.17069      7.48668        -0.000412     -0.010247     -0.010274
      1.92121     -0.36740      4.87202        -0.032832      0.007725      0.001092
     -2.07047      1.07419     12.21292        -0.000060      0.003749      0.000023
     -5.85474     -1.31200      7.24018        -0.002713      0.002156     -0.000738
     -1.77138      5.90500      7.23458        -0.004015     -0.007579      0.008593
     -0.58883     -5.67707      8.17030         0.000213     -0.011926      0.004056
      3.69288      0.91395      6.69119        -0.005107     -0.000020      0.001603
      4.55354      3.40649      6.98204        -0.004592      0.002724     -0.004547
     -4.61489     -1.81979      8.16411        -0.006911      0.010780      0.003988
     -1.87691     -0.24485      8.20096        -0.005826      0.005113     -0.000088
     -1.86934     -0.30392     11.36622        -0.004812      0.004645      0.001118
     -0.67786      5.04583      6.40099        -0.004287      0.008649     -0.001278
     -0.59394      1.95380      6.48873         0.006829     -0.008158      0.006275
     -0.54588      1.96779      3.33383         0.003559     -0.002202     -0.001840
      0.72950     -1.93055      8.20884        -0.004094     -0.001031     -0.004831
      0.76233     -1.93103     11.42740        -0.001996      0.004461     -0.006372
      0.87161     -5.00113      8.28686        -0.007552     -0.004351      0.002822
      2.07739      0.25155      3.40403        -0.014978     -0.000435     -0.001804
      4.92073      1.88224      6.47742        -0.008658      0.001266      0.002804
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53327778 eV

  ML energy  without entropy=     -320.53327778  ML energy(sigma->0) =     -320.53327778

      MLFF:  cpu time      0.0102: real time      0.0151
     LOOP+:  cpu time      0.0102: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.20229605 E(eV): -.32053328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      728  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35850   -12.62439   -14.42954     1.36240    -1.35849    -0.51455
  in kB     -26.60117   -25.13931   -28.73396     2.71298    -2.70520    -1.02464
  external pressure =      -26.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.82 kB
  Total+kin.   -26.601     -25.139     -28.734       2.713      -2.705      -1.025
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11969      0.25533      6.51317        -0.009424     -0.000483      0.003679
      0.33542     -4.05033      4.77662         0.022667     -0.003253     -0.002561
      1.15678     -2.91497      4.74123         0.059050     -0.032099     -0.008158
      0.51829     -2.02897      4.93435         0.023959      0.001137     -0.010843
     -2.34868      4.07086      8.64250         0.020512     -0.018306     -0.000586
      1.89796     -2.95158      5.55843         0.010016     -0.009435      0.002185
     -5.03867     -1.70769      9.73185        -0.004209      0.019203      0.001287
     -4.21537     -3.35903      7.82419        -0.005510      0.003666      0.014205
     -3.34798     -0.84833      7.87607        -0.002015      0.001984     -0.003550
     -1.76215      0.13061      9.79315        -0.007630      0.002647      0.000426
     -1.73880      1.36538      2.42572        -0.005629      0.005123      0.004954
     -1.73606      1.14234      7.36079        -0.004399      0.006135      0.003548
     -0.97783      1.84095      4.89916         0.019433     -0.021231      0.001927
     -0.80908      3.52071      6.94140         0.001516      0.000039     -0.013612
     -0.74775     -1.33613      7.78082        -0.000683      0.005987      0.001912
     -0.52628     -1.04328     11.89371        -0.001842      0.002065     -0.003918
     -4.37453      1.96428      9.66724        -0.003955      0.024139     -0.003735
      0.72887     -3.49181      7.67650        -0.011406     -0.002655      0.003914
      0.83682      5.58096      6.67318        -0.003233      0.004144      0.004462
      0.78628      1.12874      2.97704         0.002141      0.006546     -0.022470
      0.88700     -1.85556      9.81922         0.003674      0.004891     -0.003087
      0.88028      1.44977      6.80788        -0.000289     -0.000959      0.027819
      1.43479     -4.94371      9.80082        -0.004279     -0.004497      0.001639
      1.92021     -1.17077      7.48661        -0.000414     -0.010236     -0.010265
      1.92097     -0.36735      4.87203        -0.032933      0.007668      0.001081
     -2.07047      1.07422     12.21292        -0.000099      0.003741      0.000023
     -5.85476     -1.31199      7.24017        -0.002721      0.002128     -0.000735
     -1.77141      5.90495      7.23464        -0.003974     -0.007524      0.008562
     -0.58882     -5.67716      8.17032         0.000206     -0.011904      0.004188
      3.69284      0.91395      6.69120        -0.005106     -0.000048      0.001485
      4.55351      3.40651      6.98200        -0.004629      0.002707     -0.004549
     -4.61492     -1.81975      8.16413        -0.006903      0.010735      0.003963
     -1.87694     -0.24483      8.20096        -0.005835      0.005113     -0.000097
     -1.86936     -0.30390     11.36622        -0.004822      0.004649      0.001103
     -0.67788      5.04587      6.40098        -0.004274      0.008639     -0.001290
     -0.59391      1.95376      6.48876         0.006818     -0.008151      0.006255
     -0.54587      1.96778      3.33382         0.003527     -0.002217     -0.001838
      0.72948     -1.93055      8.20882        -0.004093     -0.001026     -0.004820
      0.76233     -1.93101     11.42737        -0.002022      0.004436     -0.006364
      0.87158     -5.00115      8.28687        -0.007543     -0.004329      0.002870
      2.07733      0.25155      3.40402        -0.014992     -0.000427     -0.001775
      4.92069      1.88225      6.47743        -0.008653      0.001257      0.002771
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53344151 eV

  ML energy  without entropy=     -320.53344151  ML energy(sigma->0) =     -320.53344151

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.20413358 E(eV): -.32053344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      729  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35836   -12.62551   -14.42957     1.36111    -1.35828    -0.51525
  in kB     -26.60089   -25.14153   -28.73402     2.71042    -2.70478    -1.02603
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.601     -25.141     -28.734       2.710      -2.705      -1.026
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11965      0.25533      6.51319        -0.009450     -0.000508      0.003622
      0.33565     -4.05036      4.77659         0.022668     -0.003175     -0.002513
      1.15736     -2.91529      4.74115         0.059183     -0.032133     -0.008107
      0.51923     -2.02892      4.93392         0.024048      0.001156     -0.010822
     -2.34787      4.07014      8.64248         0.020543     -0.018343     -0.000573
      1.89836     -2.95194      5.55851         0.010052     -0.009474      0.002191
     -5.03871     -1.70754      9.73186        -0.004194      0.019155      0.001278
     -4.21541     -3.35900      7.82429        -0.005513      0.003644      0.014170
     -3.34799     -0.84832      7.87604        -0.002012      0.001965     -0.003558
     -1.76220      0.13063      9.79316        -0.007640      0.002659      0.000419
     -1.73884      1.36541      2.42576        -0.005660      0.005102      0.004978
     -1.73609      1.14239      7.36082        -0.004395      0.006127      0.003535
     -0.97768      1.84080      4.89917         0.019404     -0.021196      0.001924
     -0.80907      3.52071      6.94130         0.001514      0.000040     -0.013587
     -0.74776     -1.33609      7.78083        -0.000678      0.005995      0.001915
     -0.52630     -1.04326     11.89368        -0.001842      0.002078     -0.003922
     -4.37456      1.96446      9.66721        -0.004006      0.024322     -0.003720
      0.72879     -3.49183      7.67652        -0.011420     -0.002653      0.003917
      0.83680      5.58099      6.67322        -0.003219      0.004123      0.004443
      0.78629      1.12879      2.97687         0.002129      0.006542     -0.022448
      0.88703     -1.85552      9.81919         0.003667      0.004881     -0.003082
      0.88028      1.44977      6.80808        -0.000292     -0.000960      0.027767
      1.43476     -4.94374      9.80083        -0.004207     -0.004453      0.001641
      1.92021     -1.17084      7.48653        -0.000416     -0.010225     -0.010257
      1.92073     -0.36729      4.87204        -0.033034      0.007611      0.001070
     -2.07047      1.07425     12.21292        -0.000137      0.003733      0.000023
     -5.85478     -1.31197      7.24017        -0.002729      0.002101     -0.000731
     -1.77144      5.90489      7.23471        -0.003934     -0.007469      0.008531
     -0.58882     -5.67724      8.17035         0.000199     -0.011882      0.004319
      3.69280      0.91395      6.69121        -0.005106     -0.000076      0.001367
      4.55347      3.40653      6.98197        -0.004666      0.002689     -0.004551
     -4.61495     -1.81970      8.16414        -0.006895      0.010690      0.003940
     -1.87696     -0.24481      8.20096        -0.005843      0.005113     -0.000106
     -1.86938     -0.30388     11.36623        -0.004831      0.004652      0.001088
     -0.67789      5.04590      6.40098        -0.004261      0.008629     -0.001302
     -0.59388      1.95373      6.48879         0.006806     -0.008144      0.006234
     -0.54585      1.96777      3.33382         0.003495     -0.002232     -0.001837
      0.72947     -1.93055      8.20880        -0.004093     -0.001020     -0.004810
      0.76232     -1.93099     11.42734        -0.002047      0.004412     -0.006356
      0.87155     -5.00117      8.28688        -0.007534     -0.004308      0.002917
      2.07727      0.25155      3.40401        -0.015006     -0.000418     -0.001746
      4.92065      1.88226      6.47744        -0.008649      0.001248      0.002739
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53360544 eV

  ML energy  without entropy=     -320.53360544  ML energy(sigma->0) =     -320.53360544

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.20597180 E(eV): -.32053361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      730  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35823   -12.62663   -14.42962     1.35983    -1.35806    -0.51594
  in kB     -26.60063   -25.14377   -28.73411     2.70787    -2.70435    -1.02741
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.600     -25.144     -28.734       2.708      -2.704      -1.027
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11961      0.25533      6.51321        -0.009476     -0.000532      0.003566
      0.33587     -4.05039      4.77657         0.022673     -0.003093     -0.002466
      1.15794     -2.91560      4.74107         0.059317     -0.032170     -0.008058
      0.52017     -2.02888      4.93349         0.024138      0.001177     -0.010802
     -2.34706      4.06942      8.64246         0.020575     -0.018381     -0.000560
      1.89875     -2.95231      5.55860         0.010089     -0.009514      0.002197
     -5.03874     -1.70740      9.73187        -0.004179      0.019106      0.001269
     -4.21545     -3.35897      7.82440        -0.005516      0.003622      0.014136
     -3.34801     -0.84830      7.87602        -0.002009      0.001946     -0.003566
     -1.76226      0.13065      9.79316        -0.007649      0.002671      0.000413
     -1.73888      1.36545      2.42580        -0.005690      0.005082      0.005002
     -1.73612      1.14243      7.36085        -0.004391      0.006120      0.003523
     -0.97754      1.84064      4.89919         0.019376     -0.021161      0.001922
     -0.80905      3.52071      6.94120         0.001510      0.000041     -0.013561
     -0.74776     -1.33604      7.78084        -0.000672      0.006002      0.001918
     -0.52631     -1.04325     11.89365        -0.001842      0.002091     -0.003926
     -4.37459      1.96463      9.66718        -0.004061      0.024502     -0.003705
      0.72870     -3.49185      7.67655        -0.011434     -0.002651      0.003921
      0.83677      5.58102      6.67325        -0.003205      0.004101      0.004424
      0.78631      1.12884      2.97671         0.002117      0.006539     -0.022426
      0.88705     -1.85549      9.81917         0.003661      0.004872     -0.003076
      0.88027      1.44976      6.80829        -0.000294     -0.000960      0.027715
      1.43473     -4.94378      9.80085        -0.004135     -0.004410      0.001644
      1.92020     -1.17092      7.48645        -0.000419     -0.010214     -0.010249
      1.92048     -0.36723      4.87205        -0.033137      0.007555      0.001060
     -2.07047      1.07428     12.21292        -0.000176      0.003726      0.000022
     -5.85480     -1.31195      7.24016        -0.002737      0.002073     -0.000728
     -1.77147      5.90483      7.23477        -0.003894     -0.007415      0.008501
     -0.58882     -5.67733      8.17038         0.000192     -0.011861      0.004450
      3.69277      0.91395      6.69122        -0.005106     -0.000103      0.001250
      4.55344      3.40655      6.98194        -0.004703      0.002672     -0.004553
     -4.61498     -1.81966      8.16416        -0.006887      0.010646      0.003916
     -1.87698     -0.24479      8.20096        -0.005851      0.005114     -0.000115
     -1.86940     -0.30386     11.36623        -0.004841      0.004656      0.001074
     -0.67791      5.04594      6.40097        -0.004247      0.008619     -0.001314
     -0.59385      1.95369      6.48881         0.006795     -0.008136      0.006214
     -0.54584      1.96776      3.33381         0.003464     -0.002246     -0.001835
      0.72945     -1.93056      8.20878        -0.004093     -0.001015     -0.004800
      0.76231     -1.93097     11.42732        -0.002072      0.004387     -0.006348
      0.87151     -5.00119      8.28689        -0.007526     -0.004287      0.002964
      2.07721      0.25155      3.40400        -0.015020     -0.000408     -0.001716
      4.92062      1.88226      6.47745        -0.008644      0.001239      0.002707
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53376957 eV

  ML energy  without entropy=     -320.53376957  ML energy(sigma->0) =     -320.53376957

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.20781072 E(eV): -.32053377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      731  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35811   -12.62775   -14.42965     1.35854    -1.35785    -0.51663
  in kB     -26.60039   -25.14600   -28.73418     2.70531    -2.70392    -1.02878
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.600     -25.146     -28.734       2.705      -2.704      -1.029
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11956      0.25532      6.51322        -0.009502     -0.000556      0.003509
      0.33609     -4.05043      4.77654         0.022681     -0.003008     -0.002419
      1.15852     -2.91592      4.74099         0.059451     -0.032210     -0.008008
      0.52111     -2.02884      4.93307         0.024227      0.001199     -0.010782
     -2.34626      4.06870      8.64243         0.020606     -0.018420     -0.000546
      1.89914     -2.95269      5.55869         0.010127     -0.009555      0.002203
     -5.03877     -1.70726      9.73188        -0.004164      0.019057      0.001260
     -4.21549     -3.35894      7.82450        -0.005519      0.003600      0.014102
     -3.34802     -0.84829      7.87599        -0.002007      0.001927     -0.003574
     -1.76232      0.13067      9.79316        -0.007658      0.002683      0.000406
     -1.73892      1.36549      2.42583        -0.005720      0.005061      0.005026
     -1.73615      1.14248      7.36087        -0.004387      0.006112      0.003510
     -0.97739      1.84048      4.89920         0.019348     -0.021126      0.001919
     -0.80904      3.52071      6.94110         0.001507      0.000043     -0.013536
     -0.74777     -1.33600      7.78086        -0.000667      0.006010      0.001920
     -0.52632     -1.04323     11.89362        -0.001842      0.002105     -0.003930
     -4.37462      1.96481      9.66715        -0.004120      0.024679     -0.003689
      0.72862     -3.49187      7.67658        -0.011448     -0.002649      0.003924
      0.83675      5.58105      6.67328        -0.003191      0.004079      0.004404
      0.78632      1.12889      2.97654         0.002105      0.006536     -0.022405
      0.88708     -1.85545      9.81915         0.003655      0.004863     -0.003071
      0.88027      1.44975      6.80849        -0.000297     -0.000961      0.027664
      1.43469     -4.94381      9.80086        -0.004063     -0.004366      0.001647
      1.92020     -1.17100      7.48638        -0.000421     -0.010203     -0.010241
      1.92024     -0.36717      4.87206        -0.033240      0.007499      0.001049
     -2.07047      1.07431     12.21292        -0.000214      0.003718      0.000022
     -5.85482     -1.31194      7.24015        -0.002744      0.002046     -0.000725
     -1.77150      5.90478      7.23484        -0.003854     -0.007362      0.008471
     -0.58882     -5.67742      8.17041         0.000184     -0.011839      0.004581
      3.69273      0.91395      6.69124        -0.005105     -0.000131      0.001132
      4.55341      3.40657      6.98190        -0.004740      0.002655     -0.004555
     -4.61501     -1.81961      8.16418        -0.006879      0.010601      0.003893
     -1.87701     -0.24477      8.20096        -0.005859      0.005114     -0.000124
     -1.86942     -0.30384     11.36624        -0.004851      0.004659      0.001059
     -0.67793      5.04598      6.40097        -0.004234      0.008609     -0.001326
     -0.59382      1.95366      6.48884         0.006784     -0.008129      0.006194
     -0.54582      1.96775      3.33380         0.003432     -0.002260     -0.001834
      0.72943     -1.93056      8.20876        -0.004092     -0.001009     -0.004789
      0.76230     -1.93095     11.42729        -0.002097      0.004363     -0.006340
      0.87148     -5.00121      8.28691        -0.007517     -0.004265      0.003010
      2.07714      0.25155      3.40400        -0.015034     -0.000398     -0.001687
      4.92058      1.88227      6.47746        -0.008640      0.001230      0.002675
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53393392 eV

  ML energy  without entropy=     -320.53393392  ML energy(sigma->0) =     -320.53393392

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.20965036 E(eV): -.32053393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      732  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35800   -12.62887   -14.42970     1.35726    -1.35763    -0.51731
  in kB     -26.60017   -25.14824   -28.73427     2.70275    -2.70349    -1.03013
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.600     -25.148     -28.734       2.703      -2.703      -1.030
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11952      0.25532      6.51324        -0.009528     -0.000579      0.003453
      0.33632     -4.05046      4.77652         0.022691     -0.002921     -0.002372
      1.15910     -2.91623      4.74091         0.059586     -0.032252     -0.007959
      0.52206     -2.02879      4.93264         0.024317      0.001222     -0.010763
     -2.34545      4.06798      8.64241         0.020638     -0.018459     -0.000533
      1.89954     -2.95306      5.55877         0.010164     -0.009596      0.002210
     -5.03880     -1.70712      9.73189        -0.004150      0.019009      0.001251
     -4.21553     -3.35892      7.82461        -0.005522      0.003579      0.014067
     -3.34804     -0.84827      7.87597        -0.002004      0.001909     -0.003582
     -1.76237      0.13069      9.79317        -0.007667      0.002695      0.000400
     -1.73896      1.36553      2.42587        -0.005750      0.005041      0.005049
     -1.73619      1.14252      7.36090        -0.004383      0.006104      0.003497
     -0.97725      1.84033      4.89922         0.019321     -0.021091      0.001917
     -0.80903      3.52071      6.94100         0.001503      0.000044     -0.013510
     -0.74777     -1.33596      7.78087        -0.000662      0.006017      0.001923
     -0.52634     -1.04322     11.89359        -0.001842      0.002118     -0.003933
     -4.37465      1.96499      9.66713        -0.004180      0.024855     -0.003672
      0.72853     -3.49189      7.67661        -0.011461     -0.002647      0.003928
      0.83673      5.58108      6.67332        -0.003177      0.004057      0.004385
      0.78634      1.12893      2.97638         0.002093      0.006533     -0.022384
      0.88711     -1.85542      9.81913         0.003648      0.004853     -0.003066
      0.88027      1.44975      6.80870        -0.000299     -0.000961      0.027614
      1.43466     -4.94384      9.80087        -0.003991     -0.004323      0.001649
      1.92020     -1.17107      7.48630        -0.000424     -0.010192     -0.010233
      1.92000     -0.36712      4.87206        -0.033343      0.007443      0.001038
     -2.07047      1.07433     12.21292        -0.000253      0.003710      0.000021
     -5.85484     -1.31192      7.24015        -0.002752      0.002019     -0.000721
     -1.77153      5.90472      7.23490        -0.003814     -0.007309      0.008442
     -0.58882     -5.67751      8.17044         0.000176     -0.011819      0.004712
      3.69269      0.91395      6.69125        -0.005105     -0.000158      0.001016
      4.55337      3.40659      6.98187        -0.004776      0.002638     -0.004557
     -4.61504     -1.81957      8.16419        -0.006871      0.010557      0.003870
     -1.87703     -0.24474      8.20096        -0.005867      0.005113     -0.000133
     -1.86944     -0.30382     11.36624        -0.004861      0.004662      0.001044
     -0.67795      5.04601      6.40096        -0.004221      0.008599     -0.001338
     -0.59379      1.95362      6.48887         0.006773     -0.008122      0.006174
     -0.54581      1.96774      3.33379         0.003401     -0.002274     -0.001832
      0.72942     -1.93057      8.20874        -0.004092     -0.001004     -0.004779
      0.76229     -1.93093     11.42726        -0.002122      0.004339     -0.006332
      0.87145     -5.00122      8.28692        -0.007509     -0.004244      0.003057
      2.07708      0.25155      3.40399        -0.015048     -0.000388     -0.001658
      4.92054      1.88227      6.47748        -0.008636      0.001221      0.002643
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53409849 eV

  ML energy  without entropy=     -320.53409849  ML energy(sigma->0) =     -320.53409849

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.21149072 E(eV): -.32053410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      733  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35790   -12.63000   -14.42974     1.35597    -1.35741    -0.51799
  in kB     -26.59997   -25.15048   -28.73436     2.70019    -2.70306    -1.03148
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.600     -25.150     -28.734       2.700      -2.703      -1.032
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11948      0.25532      6.51325        -0.009555     -0.000602      0.003397
      0.33654     -4.05049      4.77649         0.022699     -0.002837     -0.002326
      1.15968     -2.91655      4.74083         0.059723     -0.032296     -0.007910
      0.52301     -2.02874      4.93222         0.024406      0.001247     -0.010745
     -2.34464      4.06726      8.64239         0.020669     -0.018498     -0.000521
      1.89993     -2.95343      5.55886         0.010202     -0.009638      0.002216
     -5.03883     -1.70698      9.73190        -0.004136      0.018960      0.001242
     -4.21558     -3.35889      7.82471        -0.005525      0.003558      0.014033
     -3.34805     -0.84826      7.87594        -0.002002      0.001890     -0.003589
     -1.76243      0.13071      9.79317        -0.007676      0.002707      0.000393
     -1.73900      1.36556      2.42591        -0.005781      0.005021      0.005073
     -1.73622      1.14257      7.36093        -0.004379      0.006095      0.003484
     -0.97711      1.84017      4.89923         0.019294     -0.021057      0.001914
     -0.80902      3.52071      6.94090         0.001499      0.000045     -0.013484
     -0.74778     -1.33591      7.78089        -0.000657      0.006025      0.001926
     -0.52635     -1.04320     11.89357        -0.001842      0.002131     -0.003937
     -4.37468      1.96517      9.66710        -0.004239      0.025032     -0.003655
      0.72845     -3.49191      7.67664        -0.011474     -0.002644      0.003931
      0.83670      5.58111      6.67335        -0.003163      0.004035      0.004366
      0.78636      1.12898      2.97621         0.002081      0.006530     -0.022363
      0.88714     -1.85538      9.81910         0.003642      0.004844     -0.003061
      0.88027      1.44974      6.80890        -0.000301     -0.000960      0.027564
      1.43463     -4.94388      9.80088        -0.003920     -0.004280      0.001652
      1.92019     -1.17115      7.48623        -0.000426     -0.010180     -0.010226
      1.91975     -0.36706      4.87207        -0.033448      0.007388      0.001027
     -2.07047      1.07436     12.21292        -0.000291      0.003703      0.000020
     -5.85486     -1.31191      7.24014        -0.002760      0.001993     -0.000718
     -1.77156      5.90467      7.23496        -0.003775     -0.007256      0.008413
     -0.58882     -5.67760      8.17048         0.000167     -0.011799      0.004843
      3.69265      0.91395      6.69125        -0.005105     -0.000185      0.000899
      4.55334      3.40661      6.98184        -0.004812      0.002622     -0.004560
     -4.61507     -1.81952      8.16421        -0.006863      0.010513      0.003847
     -1.87706     -0.24472      8.20096        -0.005875      0.005113     -0.000143
     -1.86946     -0.30380     11.36625        -0.004871      0.004665      0.001029
     -0.67797      5.04605      6.40096        -0.004208      0.008588     -0.001349
     -0.59376      1.95359      6.48889         0.006762     -0.008115      0.006154
     -0.54579      1.96773      3.33379         0.003370     -0.002288     -0.001831
      0.72940     -1.93057      8.20872        -0.004091     -0.000998     -0.004769
      0.76228     -1.93092     11.42724        -0.002146      0.004315     -0.006324
      0.87142     -5.00124      8.28693        -0.007500     -0.004222      0.003103
      2.07702      0.25154      3.40398        -0.015063     -0.000377     -0.001629
      4.92051      1.88228      6.47749        -0.008632      0.001213      0.002611
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53426328 eV

  ML energy  without entropy=     -320.53426328  ML energy(sigma->0) =     -320.53426328

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.21333181 E(eV): -.32053426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      734  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35781   -12.63113   -14.42979     1.35469    -1.35720    -0.51866
  in kB     -26.59980   -25.15272   -28.73445     2.69763    -2.70263    -1.03281
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.600     -25.153     -28.734       2.698      -2.703      -1.033
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11944      0.25532      6.51327        -0.009582     -0.000624      0.003341
      0.33676     -4.05052      4.77647         0.022705     -0.002756     -0.002280
      1.16026     -2.91686      4.74075         0.059861     -0.032340     -0.007860
      0.52395     -2.02870      4.93180         0.024497      0.001271     -0.010727
     -2.34384      4.06654      8.64237         0.020701     -0.018538     -0.000508
      1.90033     -2.95380      5.55894         0.010240     -0.009680      0.002222
     -5.03886     -1.70684      9.73191        -0.004122      0.018912      0.001233
     -4.21562     -3.35886      7.82481        -0.005528      0.003537      0.014000
     -3.34807     -0.84824      7.87591        -0.001999      0.001872     -0.003596
     -1.76248      0.13073      9.79317        -0.007685      0.002718      0.000387
     -1.73905      1.36560      2.42594        -0.005811      0.005001      0.005097
     -1.73625      1.14261      7.36095        -0.004375      0.006088      0.003471
     -0.97697      1.84002      4.89924         0.019268     -0.021022      0.001912
     -0.80901      3.52071      6.94080         0.001495      0.000047     -0.013458
     -0.74778     -1.33587      7.78090        -0.000652      0.006031      0.001929
     -0.52636     -1.04319     11.89354        -0.001842      0.002144     -0.003941
     -4.37471      1.96535      9.66707        -0.004297      0.025212     -0.003637
      0.72837     -3.49193      7.67667        -0.011486     -0.002642      0.003934
      0.83668      5.58114      6.67338        -0.003149      0.004013      0.004347
      0.78637      1.12903      2.97605         0.002069      0.006527     -0.022343
      0.88716     -1.85534      9.81908         0.003636      0.004836     -0.003055
      0.88027      1.44973      6.80911        -0.000303     -0.000959      0.027515
      1.43460     -4.94391      9.80089        -0.003849     -0.004238      0.001654
      1.92019     -1.17122      7.48615        -0.000429     -0.010169     -0.010218
      1.91951     -0.36701      4.87208        -0.033552      0.007333      0.001015
     -2.07047      1.07439     12.21292        -0.000330      0.003695      0.000019
     -5.85488     -1.31189      7.24014        -0.002768      0.001966     -0.000714
     -1.77158      5.90461      7.23502        -0.003736     -0.007204      0.008385
     -0.58882     -5.67768      8.17051         0.000157     -0.011779      0.004975
      3.69261      0.91395      6.69126        -0.005105     -0.000211      0.000783
      4.55330      3.40663      6.98180        -0.004848      0.002606     -0.004562
     -4.61509     -1.81948      8.16423        -0.006856      0.010470      0.003824
     -1.87708     -0.24470      8.20096        -0.005883      0.005112     -0.000152
     -1.86948     -0.30378     11.36625        -0.004881      0.004667      0.001015
     -0.67798      5.04608      6.40095        -0.004195      0.008578     -0.001361
     -0.59373      1.95356      6.48892         0.006751     -0.008107      0.006135
     -0.54578      1.96772      3.33378         0.003339     -0.002301     -0.001831
      0.72938     -1.93058      8.20870        -0.004091     -0.000992     -0.004759
      0.76227     -1.93090     11.42721        -0.002170      0.004292     -0.006317
      0.87139     -5.00126      8.28694        -0.007492     -0.004201      0.003148
      2.07695      0.25154      3.40398        -0.015077     -0.000366     -0.001601
      4.92047      1.88228      6.47750        -0.008627      0.001204      0.002579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53442830 eV

  ML energy  without entropy=     -320.53442830  ML energy(sigma->0) =     -320.53442830

      MLFF:  cpu time      0.0099: real time      0.0154
     LOOP+:  cpu time      0.0099: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.21517364 E(eV): -.32053443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      735  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35774   -12.63226   -14.42984     1.35340    -1.35698    -0.51932
  in kB     -26.59964   -25.15498   -28.73455     2.69507    -2.70220    -1.03414
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.599     -25.155     -28.735       2.695      -2.702      -1.034
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11940      0.25532      6.51328        -0.009609     -0.000646      0.003286
      0.33698     -4.05055      4.77644         0.022710     -0.002677     -0.002234
      1.16084     -2.91718      4.74067         0.059999     -0.032384     -0.007811
      0.52490     -2.02865      4.93137         0.024589      0.001296     -0.010711
     -2.34303      4.06582      8.64235         0.020734     -0.018579     -0.000496
      1.90073     -2.95418      5.55903         0.010278     -0.009723      0.002228
     -5.03889     -1.70670      9.73192        -0.004108      0.018863      0.001225
     -4.21566     -3.35884      7.82492        -0.005531      0.003516      0.013966
     -3.34808     -0.84823      7.87589        -0.001997      0.001854     -0.003603
     -1.76254      0.13075      9.79318        -0.007694      0.002730      0.000381
     -1.73909      1.36564      2.42598        -0.005841      0.004981      0.005120
     -1.73628      1.14266      7.36098        -0.004370      0.006080      0.003458
     -0.97683      1.83986      4.89926         0.019242     -0.020988      0.001910
     -0.80900      3.52071      6.94070         0.001490      0.000048     -0.013432
     -0.74779     -1.33582      7.78092        -0.000647      0.006038      0.001932
     -0.52638     -1.04317     11.89351        -0.001842      0.002157     -0.003945
     -4.37474      1.96553      9.66704        -0.004355      0.025392     -0.003619
      0.72828     -3.49195      7.67670        -0.011498     -0.002640      0.003937
      0.83665      5.58117      6.67341        -0.003135      0.003991      0.004328
      0.78639      1.12908      2.97588         0.002058      0.006525     -0.022323
      0.88719     -1.85531      9.81906         0.003630      0.004827     -0.003050
      0.88026      1.44972      6.80931        -0.000304     -0.000958      0.027466
      1.43457     -4.94394      9.80091        -0.003778     -0.004196      0.001656
      1.92019     -1.17130      7.48608        -0.000432     -0.010157     -0.010210
      1.91926     -0.36695      4.87209        -0.033658      0.007277      0.001004
     -2.07047      1.07441     12.21292        -0.000368      0.003687      0.000018
     -5.85490     -1.31188      7.24013        -0.002775      0.001940     -0.000710
     -1.77161      5.90456      7.23509        -0.003697     -0.007152      0.008358
     -0.58881     -5.67777      8.17054         0.000147     -0.011760      0.005106
      3.69258      0.91395      6.69127        -0.005105     -0.000238      0.000667
      4.55327      3.40665      6.98177        -0.004884      0.002590     -0.004565
     -4.61512     -1.81943      8.16424        -0.006849      0.010427      0.003802
     -1.87711     -0.24468      8.20096        -0.005892      0.005111     -0.000160
     -1.86950     -0.30376     11.36625        -0.004891      0.004670      0.001000
     -0.67800      5.04612      6.40094        -0.004182      0.008568     -0.001372
     -0.59371      1.95352      6.48894         0.006740     -0.008100      0.006116
     -0.54576      1.96771      3.33377         0.003308     -0.002315     -0.001830
      0.72936     -1.93058      8.20868        -0.004090     -0.000986     -0.004750
      0.76227     -1.93088     11.42718        -0.002194      0.004268     -0.006309
      0.87136     -5.00128      8.28696        -0.007484     -0.004179      0.003194
      2.07689      0.25154      3.40397        -0.015092     -0.000355     -0.001572
      4.92043      1.88229      6.47751        -0.008623      0.001195      0.002548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53459355 eV

  ML energy  without entropy=     -320.53459355  ML energy(sigma->0) =     -320.53459355

      MLFF:  cpu time      0.0106: real time      0.0130
     LOOP+:  cpu time      0.0106: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.21701621 E(eV): -.32053459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      736  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35767   -12.63340   -14.42989     1.35212    -1.35677    -0.51998
  in kB     -26.59952   -25.15724   -28.73465     2.69251    -2.70177    -1.03545
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.599     -25.157     -28.735       2.692      -2.702      -1.035
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11936      0.25531      6.51330        -0.009636     -0.000668      0.003230
      0.33720     -4.05057      4.77642         0.022715     -0.002597     -0.002189
      1.16143     -2.91749      4.74059         0.060138     -0.032428     -0.007763
      0.52586     -2.02860      4.93095         0.024683      0.001320     -0.010695
     -2.34222      4.06510      8.64233         0.020766     -0.018620     -0.000484
      1.90112     -2.95456      5.55912         0.010317     -0.009766      0.002233
     -5.03892     -1.70656      9.73193        -0.004094      0.018815      0.001216
     -4.21570     -3.35881      7.82502        -0.005534      0.003495      0.013932
     -3.34810     -0.84822      7.87586        -0.001995      0.001837     -0.003610
     -1.76260      0.13077      9.79318        -0.007702      0.002741      0.000374
     -1.73913      1.36568      2.42602        -0.005871      0.004961      0.005144
     -1.73631      1.14270      7.36100        -0.004365      0.006072      0.003444
     -0.97668      1.83971      4.89927         0.019217     -0.020953      0.001907
     -0.80899      3.52071      6.94060         0.001485      0.000049     -0.013406
     -0.74779     -1.33578      7.78093        -0.000642      0.006045      0.001935
     -0.52639     -1.04316     11.89348        -0.001841      0.002170     -0.003949
     -4.37477      1.96572      9.66702        -0.004414      0.025573     -0.003600
      0.72820     -3.49197      7.67673        -0.011510     -0.002638      0.003941
      0.83663      5.58120      6.67344        -0.003121      0.003968      0.004309
      0.78640      1.12913      2.97572         0.002046      0.006522     -0.022304
      0.88722     -1.85527      9.81904         0.003625      0.004818     -0.003045
      0.88026      1.44972      6.80951        -0.000306     -0.000956      0.027417
      1.43454     -4.94397      9.80092        -0.003708     -0.004154      0.001659
      1.92018     -1.17137      7.48600        -0.000435     -0.010145     -0.010203
      1.91902     -0.36690      4.87209        -0.033764      0.007223      0.000993
     -2.07047      1.07444     12.21292        -0.000407      0.003679      0.000017
     -5.85492     -1.31186      7.24013        -0.002783      0.001914     -0.000707
     -1.77164      5.90451      7.23515        -0.003658     -0.007101      0.008331
     -0.58881     -5.67786      8.17058         0.000136     -0.011741      0.005237
      3.69254      0.91394      6.69128        -0.005106     -0.000264      0.000551
      4.55323      3.40667      6.98174        -0.004920      0.002574     -0.004567
     -4.61515     -1.81939      8.16426        -0.006841      0.010384      0.003780
     -1.87713     -0.24466      8.20096        -0.005900      0.005110     -0.000169
     -1.86952     -0.30374     11.36626        -0.004901      0.004672      0.000985
     -0.67802      5.04616      6.40094        -0.004169      0.008558     -0.001383
     -0.59368      1.95349      6.48897         0.006729     -0.008093      0.006096
     -0.54575      1.96770      3.33376         0.003278     -0.002328     -0.001829
      0.72935     -1.93058      8.20866        -0.004090     -0.000980     -0.004740
      0.76226     -1.93086     11.42716        -0.002218      0.004245     -0.006302
      0.87133     -5.00129      8.28697        -0.007476     -0.004158      0.003239
      2.07683      0.25154      3.40396        -0.015107     -0.000343     -0.001544
      4.92040      1.88229      6.47752        -0.008619      0.001187      0.002516
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53475905 eV

  ML energy  without entropy=     -320.53475905  ML energy(sigma->0) =     -320.53475905

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.21885955 E(eV): -.32053476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      737  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35762   -12.63453   -14.42995     1.35083    -1.35655    -0.52063
  in kB     -26.59941   -25.15951   -28.73477     2.68995    -2.70134    -1.03675
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.599     -25.159     -28.735       2.690      -2.701      -1.037
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11932      0.25531      6.51331        -0.009663     -0.000689      0.003175
      0.33742     -4.05060      4.77640         0.022721     -0.002516     -0.002143
      1.16201     -2.91781      4.74052         0.060277     -0.032473     -0.007714
      0.52681     -2.02855      4.93054         0.024777      0.001345     -0.010680
     -2.34142      4.06437      8.64231         0.020799     -0.018662     -0.000472
      1.90152     -2.95493      5.55920         0.010355     -0.009810      0.002239
     -5.03895     -1.70642      9.73194        -0.004080      0.018767      0.001208
     -4.21574     -3.35879      7.82512        -0.005537      0.003475      0.013899
     -3.34811     -0.84820      7.87583        -0.001993      0.001819     -0.003617
     -1.76265      0.13079      9.79318        -0.007711      0.002753      0.000368
     -1.73917      1.36571      2.42605        -0.005901      0.004942      0.005168
     -1.73635      1.14275      7.36103        -0.004361      0.006064      0.003430
     -0.97654      1.83955      4.89929         0.019193     -0.020919      0.001905
     -0.80898      3.52071      6.94050         0.001479      0.000050     -0.013379
     -0.74779     -1.33574      7.78094        -0.000637      0.006051      0.001938
     -0.52640     -1.04314     11.89345        -0.001841      0.002183     -0.003952
     -4.37480      1.96590      9.66699        -0.004475      0.025752     -0.003581
      0.72811     -3.49199      7.67676        -0.011522     -0.002635      0.003944
      0.83661      5.58123      6.67348        -0.003107      0.003946      0.004290
      0.78642      1.12917      2.97555         0.002034      0.006520     -0.022285
      0.88724     -1.85524      9.81901         0.003619      0.004809     -0.003040
      0.88026      1.44971      6.80971        -0.000307     -0.000954      0.027370
      1.43452     -4.94400      9.80093        -0.003638     -0.004112      0.001661
      1.92018     -1.17145      7.48593        -0.000438     -0.010132     -0.010196
      1.91878     -0.36684      4.87210        -0.033871      0.007168      0.000982
     -2.07048      1.07447     12.21292        -0.000446      0.003671      0.000016
     -5.85494     -1.31185      7.24012        -0.002791      0.001888     -0.000703
     -1.77167      5.90445      7.23521        -0.003620     -0.007050      0.008304
     -0.58881     -5.67794      8.17062         0.000126     -0.011722      0.005368
      3.69250      0.91394      6.69128        -0.005106     -0.000290      0.000436
      4.55320      3.40669      6.98170        -0.004955      0.002559     -0.004570
     -4.61518     -1.81935      8.16427        -0.006835      0.010341      0.003758
     -1.87716     -0.24464      8.20096        -0.005908      0.005109     -0.000178
     -1.86954     -0.30372     11.36626        -0.004910      0.004674      0.000970
     -0.67804      5.04619      6.40093        -0.004157      0.008547     -0.001394
     -0.59365      1.95345      6.48899         0.006719     -0.008086      0.006077
     -0.54573      1.96769      3.33375         0.003248     -0.002341     -0.001829
      0.72933     -1.93059      8.20864        -0.004089     -0.000974     -0.004730
      0.76225     -1.93084     11.42713        -0.002242      0.004222     -0.006295
      0.87129     -5.00131      8.28698        -0.007468     -0.004136      0.003284
      2.07676      0.25154      3.40395        -0.015122     -0.000332     -0.001516
      4.92036      1.88230      6.47753        -0.008615      0.001179      0.002484
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53492480 eV

  ML energy  without entropy=     -320.53492480  ML energy(sigma->0) =     -320.53492480

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.22070365 E(eV): -.32053492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      738  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35758   -12.63568   -14.43001     1.34955    -1.35633    -0.52128
  in kB     -26.59932   -25.16178   -28.73489     2.68739    -2.70091    -1.03803
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.599     -25.162     -28.735       2.687      -2.701      -1.038
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11927      0.25531      6.51333        -0.009691     -0.000709      0.003120
      0.33765     -4.05063      4.77638         0.022728     -0.002435     -0.002098
      1.16259     -2.91812      4.74044         0.060418     -0.032520     -0.007667
      0.52777     -2.02850      4.93012         0.024872      0.001369     -0.010665
     -2.34061      4.06365      8.64229         0.020832     -0.018704     -0.000459
      1.90192     -2.95531      5.55929         0.010394     -0.009854      0.002245
     -5.03898     -1.70628      9.73195        -0.004066      0.018719      0.001200
     -4.21578     -3.35876      7.82523        -0.005541      0.003455      0.013865
     -3.34813     -0.84819      7.87581        -0.001992      0.001802     -0.003623
     -1.76271      0.13080      9.79318        -0.007720      0.002764      0.000362
     -1.73922      1.36575      2.42609        -0.005931      0.004923      0.005191
     -1.73638      1.14279      7.36105        -0.004356      0.006056      0.003416
     -0.97640      1.83940      4.89930         0.019168     -0.020885      0.001902
     -0.80897      3.52072      6.94040         0.001473      0.000051     -0.013353
     -0.74780     -1.33569      7.78096        -0.000633      0.006057      0.001941
     -0.52642     -1.04312     11.89342        -0.001841      0.002196     -0.003956
     -4.37483      1.96608      9.66696        -0.004537      0.025931     -0.003562
      0.72803     -3.49201      7.67678        -0.011534     -0.002633      0.003947
      0.83659      5.58126      6.67351        -0.003094      0.003923      0.004272
      0.78643      1.12922      2.97539         0.002023      0.006518     -0.022267
      0.88727     -1.85520      9.81899         0.003613      0.004801     -0.003035
      0.88026      1.44970      6.80991        -0.000308     -0.000952      0.027322
      1.43449     -4.94403      9.80094        -0.003569     -0.004071      0.001663
      1.92018     -1.17152      7.48585        -0.000442     -0.010120     -0.010188
      1.91853     -0.36679      4.87211        -0.033978      0.007114      0.000972
     -2.07048      1.07450     12.21292        -0.000484      0.003663      0.000015
     -5.85496     -1.31183      7.24012        -0.002798      0.001862     -0.000699
     -1.77169      5.90440      7.23527        -0.003582     -0.006999      0.008278
     -0.58881     -5.67803      8.17065         0.000116     -0.011703      0.005499
      3.69247      0.91394      6.69129        -0.005107     -0.000316      0.000321
      4.55316      3.40671      6.98167        -0.004991      0.002543     -0.004573
     -4.61521     -1.81930      8.16429        -0.006828      0.010298      0.003736
     -1.87718     -0.24462      8.20096        -0.005916      0.005107     -0.000187
     -1.86956     -0.30370     11.36627        -0.004920      0.004676      0.000955
     -0.67805      5.04623      6.40093        -0.004144      0.008537     -0.001404
     -0.59362      1.95342      6.48902         0.006708     -0.008078      0.006059
     -0.54572      1.96768      3.33375         0.003218     -0.002354     -0.001829
      0.72931     -1.93059      8.20862        -0.004089     -0.000968     -0.004721
      0.76224     -1.93083     11.42711        -0.002265      0.004200     -0.006288
      0.87126     -5.00133      8.28700        -0.007460     -0.004115      0.003329
      2.07670      0.25154      3.40395        -0.015137     -0.000320     -0.001488
      4.92033      1.88230      6.47754        -0.008610      0.001170      0.002453
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53509080 eV

  ML energy  without entropy=     -320.53509080  ML energy(sigma->0) =     -320.53509080

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.22254854 E(eV): -.32053509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      739  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35754   -12.63682   -14.43007     1.34826    -1.35612    -0.52192
  in kB     -26.59926   -25.16406   -28.73501     2.68483    -2.70048    -1.03931
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.599     -25.164     -28.735       2.685      -2.700      -1.039
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11923      0.25530      6.51334        -0.009719     -0.000729      0.003065
      0.33787     -4.05065      4.77636         0.022735     -0.002353     -0.002053
      1.16317     -2.91844      4.74037         0.060559     -0.032567     -0.007620
      0.52872     -2.02845      4.92970         0.024968      0.001394     -0.010651
     -2.33980      4.06293      8.64227         0.020865     -0.018747     -0.000447
      1.90232     -2.95569      5.55938         0.010432     -0.009899      0.002250
     -5.03901     -1.70615      9.73195        -0.004053      0.018671      0.001192
     -4.21582     -3.35873      7.82533        -0.005544      0.003435      0.013832
     -3.34814     -0.84817      7.87578        -0.001990      0.001784     -0.003629
     -1.76277      0.13082      9.79319        -0.007729      0.002776      0.000355
     -1.73926      1.36578      2.42613        -0.005961      0.004903      0.005214
     -1.73641      1.14283      7.36108        -0.004351      0.006048      0.003402
     -0.97626      1.83925      4.89931         0.019144     -0.020851      0.001900
     -0.80896      3.52072      6.94031         0.001467      0.000052     -0.013326
     -0.74780     -1.33565      7.78097        -0.000628      0.006063      0.001944
     -0.52643     -1.04311     11.89339        -0.001841      0.002209     -0.003960
     -4.37486      1.96627      9.66694        -0.004599      0.026110     -0.003542
      0.72795     -3.49203      7.67681        -0.011545     -0.002631      0.003950
      0.83656      5.58128      6.67354        -0.003080      0.003901      0.004253
      0.78645      1.12927      2.97523         0.002011      0.006517     -0.022249
      0.88729     -1.85517      9.81897         0.003608      0.004792     -0.003031
      0.88025      1.44970      6.81011        -0.000309     -0.000949      0.027275
      1.43446     -4.94406      9.80096        -0.003499     -0.004030      0.001665
      1.92017     -1.17159      7.48578        -0.000445     -0.010107     -0.010181
      1.91828     -0.36674      4.87212        -0.034086      0.007060      0.000961
     -2.07048      1.07452     12.21292        -0.000523      0.003655      0.000014
     -5.85498     -1.31182      7.24011        -0.002806      0.001837     -0.000696
     -1.77172      5.90435      7.23533        -0.003543     -0.006949      0.008252
     -0.58881     -5.67811      8.17069         0.000105     -0.011684      0.005630
      3.69243      0.91394      6.69129        -0.005107     -0.000342      0.000206
      4.55313      3.40673      6.98164        -0.005026      0.002528     -0.004575
     -4.61524     -1.81926      8.16430        -0.006821      0.010256      0.003715
     -1.87720     -0.24460      8.20096        -0.005924      0.005105     -0.000196
     -1.86958     -0.30368     11.36627        -0.004930      0.004678      0.000940
     -0.67807      5.04626      6.40092        -0.004132      0.008527     -0.001414
     -0.59359      1.95339      6.48904         0.006697     -0.008071      0.006040
     -0.54571      1.96767      3.33374         0.003188     -0.002366     -0.001829
      0.72930     -1.93060      8.20860        -0.004088     -0.000962     -0.004712
      0.76223     -1.93081     11.42708        -0.002289      0.004177     -0.006280
      0.87123     -5.00135      8.28701        -0.007453     -0.004093      0.003373
      2.07664      0.25153      3.40394        -0.015153     -0.000308     -0.001461
      4.92029      1.88231      6.47755        -0.008606      0.001162      0.002422
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53525706 eV

  ML energy  without entropy=     -320.53525706  ML energy(sigma->0) =     -320.53525706

      MLFF:  cpu time      0.0099: real time      0.0154
     LOOP+:  cpu time      0.0099: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.22439423 E(eV): -.32053526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      740  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35752   -12.63797   -14.43014     1.34698    -1.35590    -0.52255
  in kB     -26.59921   -25.16635   -28.73514     2.68227    -2.70005    -1.04057
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.599     -25.166     -28.735       2.682      -2.700      -1.041
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11919      0.25530      6.51336        -0.009747     -0.000749      0.003010
      0.33809     -4.05068      4.77633         0.022741     -0.002272     -0.002007
      1.16376     -2.91875      4.74029         0.060701     -0.032615     -0.007574
      0.52968     -2.02840      4.92929         0.025064      0.001419     -0.010637
     -2.33900      4.06220      8.64225         0.020899     -0.018790     -0.000435
      1.90272     -2.95607      5.55946         0.010471     -0.009944      0.002256
     -5.03904     -1.70601      9.73196        -0.004040      0.018623      0.001184
     -4.21586     -3.35871      7.82543        -0.005547      0.003415      0.013799
     -3.34816     -0.84816      7.87576        -0.001988      0.001767     -0.003635
     -1.76282      0.13084      9.79319        -0.007737      0.002787      0.000349
     -1.73930      1.36582      2.42617        -0.005990      0.004884      0.005238
     -1.73644      1.14288      7.36110        -0.004346      0.006039      0.003388
     -0.97612      1.83910      4.89933         0.019121     -0.020817      0.001897
     -0.80895      3.52072      6.94021         0.001461      0.000053     -0.013299
     -0.74781     -1.33560      7.78099        -0.000624      0.006069      0.001947
     -0.52644     -1.04309     11.89336        -0.001841      0.002222     -0.003964
     -4.37490      1.96646      9.66691        -0.004662      0.026289     -0.003521
      0.72786     -3.49205      7.67684        -0.011556     -0.002629      0.003954
      0.83654      5.58131      6.67357        -0.003066      0.003878      0.004234
      0.78646      1.12932      2.97507         0.002000      0.006515     -0.022232
      0.88732     -1.85513      9.81895         0.003603      0.004784     -0.003026
      0.88025      1.44969      6.81031        -0.000310     -0.000946      0.027229
      1.43443     -4.94409      9.80097        -0.003430     -0.003989      0.001667
      1.92017     -1.17167      7.48570        -0.000448     -0.010094     -0.010174
      1.91804     -0.36669      4.87212        -0.034196      0.007006      0.000950
     -2.07049      1.07455     12.21292        -0.000562      0.003646      0.000013
     -5.85500     -1.31181      7.24011        -0.002814      0.001812     -0.000692
     -1.77175      5.90430      7.23539        -0.003505     -0.006899      0.008226
     -0.58881     -5.67820      8.17073         0.000095     -0.011666      0.005762
      3.69239      0.91394      6.69130        -0.005108     -0.000367      0.000091
      4.55309      3.40675      6.98160        -0.005060      0.002513     -0.004578
     -4.61527     -1.81922      8.16432        -0.006815      0.010214      0.003694
     -1.87723     -0.24457      8.20096        -0.005933      0.005103     -0.000204
     -1.86960     -0.30366     11.36627        -0.004940      0.004680      0.000925
     -0.67809      5.04630      6.40092        -0.004120      0.008516     -0.001424
     -0.59357      1.95335      6.48907         0.006687     -0.008064      0.006021
     -0.54569      1.96766      3.33373         0.003159     -0.002378     -0.001829
      0.72928     -1.93060      8.20858        -0.004087     -0.000956     -0.004702
      0.76222     -1.93079     11.42705        -0.002312      0.004155     -0.006274
      0.87120     -5.00136      8.28702        -0.007446     -0.004072      0.003417
      2.07658      0.25153      3.40394        -0.015170     -0.000297     -0.001433
      4.92026      1.88231      6.47756        -0.008602      0.001154      0.002390
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53542359 eV

  ML energy  without entropy=     -320.53542359  ML energy(sigma->0) =     -320.53542359

      MLFF:  cpu time      0.0112: real time      0.0154
     LOOP+:  cpu time      0.0112: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.22624071 E(eV): -.32053542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      741  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35751   -12.63912   -14.43020     1.34569    -1.35569    -0.52318
  in kB     -26.59919   -25.16864   -28.73528     2.67971    -2.69962    -1.04183
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.83 kB
  Total+kin.   -26.599     -25.169     -28.735       2.680      -2.700      -1.042
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11915      0.25530      6.51337        -0.009775     -0.000768      0.002955
      0.33831     -4.05070      4.77631         0.022747     -0.002192     -0.001962
      1.16434     -2.91907      4.74022         0.060845     -0.032665     -0.007528
      0.53064     -2.02835      4.92888         0.025161      0.001445     -0.010623
     -2.33819      4.06148      8.64223         0.020933     -0.018834     -0.000423
      1.90313     -2.95645      5.55955         0.010510     -0.009990      0.002261
     -5.03907     -1.70587      9.73197        -0.004026      0.018575      0.001177
     -4.21590     -3.35868      7.82553        -0.005550      0.003395      0.013766
     -3.34817     -0.84815      7.87573        -0.001987      0.001751     -0.003641
     -1.76288      0.13086      9.79319        -0.007746      0.002798      0.000342
     -1.73934      1.36586      2.42620        -0.006020      0.004865      0.005261
     -1.73647      1.14292      7.36113        -0.004341      0.006031      0.003374
     -0.97598      1.83894      4.89934         0.019098     -0.020783      0.001895
     -0.80893      3.52072      6.94011         0.001454      0.000054     -0.013273
     -0.74781     -1.33556      7.78100        -0.000620      0.006074      0.001950
     -0.52646     -1.04308     11.89334        -0.001841      0.002235     -0.003968
     -4.37493      1.96665      9.66689        -0.004725      0.026470     -0.003500
      0.72778     -3.49207      7.67687        -0.011567     -0.002626      0.003957
      0.83652      5.58134      6.67360        -0.003052      0.003855      0.004215
      0.78648      1.12936      2.97491         0.001989      0.006514     -0.022215
      0.88735     -1.85510      9.81892         0.003597      0.004776     -0.003021
      0.88025      1.44968      6.81051        -0.000311     -0.000942      0.027183
      1.43441     -4.94412      9.80098        -0.003362     -0.003948      0.001669
      1.92017     -1.17174      7.48563        -0.000452     -0.010081     -0.010167
      1.91779     -0.36663      4.87213        -0.034305      0.006952      0.000940
     -2.07049      1.07458     12.21292        -0.000601      0.003638      0.000012
     -5.85502     -1.31179      7.24010        -0.002821      0.001787     -0.000688
     -1.77177      5.90425      7.23545        -0.003467     -0.006849      0.008201
     -0.58881     -5.67828      8.17077         0.000085     -0.011647      0.005893
      3.69235      0.91394      6.69130        -0.005109     -0.000392     -0.000023
      4.55305      3.40676      6.98157        -0.005095      0.002498     -0.004581
     -4.61529     -1.81917      8.16434        -0.006808      0.010173      0.003673
     -1.87725     -0.24455      8.20096        -0.005941      0.005101     -0.000213
     -1.86962     -0.30364     11.36628        -0.004950      0.004681      0.000910
     -0.67810      5.04633      6.40091        -0.004109      0.008506     -0.001434
     -0.59354      1.95332      6.48910         0.006677     -0.008056      0.006003
     -0.54568      1.96765      3.33372         0.003130     -0.002390     -0.001829
      0.72926     -1.93060      8.20856        -0.004087     -0.000950     -0.004693
      0.76221     -1.93077     11.42703        -0.002335      0.004133     -0.006267
      0.87117     -5.00138      8.28704        -0.007439     -0.004051      0.003461
      2.07651      0.25153      3.40393        -0.015187     -0.000285     -0.001406
      4.92022      1.88232      6.47757        -0.008598      0.001146      0.002359
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53559038 eV

  ML energy  without entropy=     -320.53559038  ML energy(sigma->0) =     -320.53559038

      MLFF:  cpu time      0.0140: real time      0.0224
     LOOP+:  cpu time      0.0140: real time      0.0224

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.22808802 E(eV): -.32053559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      742  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35751   -12.64028   -14.43028     1.34440    -1.35547    -0.52381
  in kB     -26.59919   -25.17095   -28.73542     2.67715    -2.69919    -1.04307
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.599     -25.171     -28.735       2.677      -2.699      -1.043
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11911      0.25530      6.51338        -0.009803     -0.000787      0.002901
      0.33852     -4.05072      4.77629         0.022752     -0.002111     -0.001917
      1.16493     -2.91938      4.74014         0.060989     -0.032716     -0.007483
      0.53161     -2.02829      4.92847         0.025259      0.001471     -0.010610
     -2.33739      4.06076      8.64221         0.020968     -0.018879     -0.000412
      1.90353     -2.95683      5.55964         0.010549     -0.010036      0.002267
     -5.03910     -1.70574      9.73198        -0.004013      0.018527      0.001169
     -4.21594     -3.35866      7.82563        -0.005553      0.003376      0.013733
     -3.34818     -0.84814      7.87570        -0.001986      0.001734     -0.003647
     -1.76293      0.13089      9.79320        -0.007754      0.002809      0.000336
     -1.73939      1.36589      2.42624        -0.006050      0.004847      0.005284
     -1.73650      1.14297      7.36115        -0.004336      0.006022      0.003360
     -0.97585      1.83879      4.89936         0.019076     -0.020749      0.001892
     -0.80892      3.52072      6.94002         0.001447      0.000054     -0.013246
     -0.74782     -1.33552      7.78101        -0.000616      0.006080      0.001953
     -0.52647     -1.04306     11.89331        -0.001840      0.002247     -0.003972
     -4.37496      1.96683      9.66686        -0.004788      0.026651     -0.003479
      0.72770     -3.49208      7.67690        -0.011577     -0.002624      0.003960
      0.83650      5.58137      6.67363        -0.003039      0.003832      0.004196
      0.78649      1.12941      2.97474         0.001977      0.006512     -0.022199
      0.88737     -1.85506      9.81890         0.003592      0.004768     -0.003016
      0.88025      1.44968      6.81071        -0.000311     -0.000938      0.027138
      1.43438     -4.94415      9.80099        -0.003293     -0.003908      0.001671
      1.92017     -1.17181      7.48556        -0.000456     -0.010068     -0.010160
      1.91755     -0.36658      4.87214        -0.034416      0.006899      0.000929
     -2.07049      1.07460     12.21292        -0.000640      0.003630      0.000010
     -5.85504     -1.31178      7.24010        -0.002829      0.001762     -0.000684
     -1.77180      5.90420      7.23551        -0.003430     -0.006800      0.008177
     -0.58881     -5.67837      8.17081         0.000075     -0.011628      0.006024
      3.69232      0.91393      6.69130        -0.005110     -0.000417     -0.000137
      4.55302      3.40678      6.98154        -0.005129      0.002483     -0.004584
     -4.61532     -1.81913      8.16435        -0.006802      0.010131      0.003652
     -1.87728     -0.24453      8.20096        -0.005949      0.005099     -0.000222
     -1.86964     -0.30363     11.36628        -0.004960      0.004683      0.000895
     -0.67812      5.04637      6.40090        -0.004097      0.008495     -0.001443
     -0.59351      1.95329      6.48912         0.006667     -0.008049      0.005985
     -0.54567      1.96765      3.33372         0.003100     -0.002402     -0.001830
      0.72925     -1.93061      8.20854        -0.004086     -0.000944     -0.004684
      0.76220     -1.93076     11.42700        -0.002358      0.004111     -0.006260
      0.87114     -5.00140      8.28705        -0.007432     -0.004030      0.003505
      2.07645      0.25153      3.40392        -0.015204     -0.000273     -0.001378
      4.92018      1.88232      6.47758        -0.008594      0.001139      0.002328
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53575745 eV

  ML energy  without entropy=     -320.53575745  ML energy(sigma->0) =     -320.53575745

      MLFF:  cpu time      0.0103: real time      0.0169
     LOOP+:  cpu time      0.0103: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.22993614 E(eV): -.32053576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      743  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35752   -12.64144   -14.43035     1.34312    -1.35526    -0.52443
  in kB     -26.59922   -25.17325   -28.73557     2.67459    -2.69876    -1.04431
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.599     -25.173     -28.736       2.675      -2.699      -1.044
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11907      0.25529      6.51340        -0.009832     -0.000805      0.002846
      0.33874     -4.05075      4.77627         0.022757     -0.002031     -0.001872
      1.16551     -2.91969      4.74007         0.061134     -0.032768     -0.007438
      0.53257     -2.02824      4.92806         0.025358      0.001497     -0.010598
     -2.33658      4.06003      8.64220         0.021002     -0.018925     -0.000400
      1.90393     -2.95722      5.55972         0.010588     -0.010082      0.002272
     -5.03913     -1.70560      9.73199        -0.004001      0.018479      0.001162
     -4.21598     -3.35863      7.82573        -0.005556      0.003357      0.013700
     -3.34820     -0.84812      7.87568        -0.001984      0.001717     -0.003653
     -1.76299      0.13091      9.79320        -0.007763      0.002820      0.000330
     -1.73943      1.36593      2.42628        -0.006079      0.004828      0.005308
     -1.73654      1.14301      7.36118        -0.004331      0.006014      0.003345
     -0.97571      1.83864      4.89937         0.019054     -0.020715      0.001890
     -0.80891      3.52072      6.93992         0.001440      0.000055     -0.013219
     -0.74782     -1.33547      7.78103        -0.000612      0.006085      0.001956
     -0.52648     -1.04304     11.89328        -0.001840      0.002260     -0.003976
     -4.37500      1.96702      9.66683        -0.004851      0.026831     -0.003457
      0.72761     -3.49210      7.67693        -0.011588     -0.002622      0.003964
      0.83647      5.58140      6.67366        -0.003025      0.003809      0.004178
      0.78651      1.12946      2.97458         0.001966      0.006511     -0.022183
      0.88740     -1.85503      9.81888         0.003587      0.004760     -0.003012
      0.88025      1.44967      6.81090        -0.000312     -0.000934      0.027093
      1.43436     -4.94418      9.80100        -0.003225     -0.003868      0.001673
      1.92016     -1.17189      7.48548        -0.000460     -0.010055     -0.010153
      1.91730     -0.36653      4.87214        -0.034527      0.006846      0.000918
     -2.07050      1.07463     12.21292        -0.000679      0.003622      0.000009
     -5.85506     -1.31177      7.24009        -0.002837      0.001738     -0.000680
     -1.77182      5.90415      7.23557        -0.003392     -0.006751      0.008153
     -0.58881     -5.67845      8.17085         0.000065     -0.011610      0.006155
      3.69228      0.91393      6.69130        -0.005111     -0.000442     -0.000251
      4.55298      3.40680      6.98150        -0.005164      0.002468     -0.004587
     -4.61535     -1.81909      8.16437        -0.006796      0.010090      0.003631
     -1.87730     -0.24451      8.20095        -0.005957      0.005097     -0.000231
     -1.86966     -0.30361     11.36629        -0.004969      0.004684      0.000880
     -0.67814      5.04640      6.40090        -0.004086      0.008485     -0.001452
     -0.59348      1.95325      6.48914         0.006657     -0.008042      0.005967
     -0.54565      1.96764      3.33371         0.003071     -0.002414     -0.001830
      0.72923     -1.93061      8.20852        -0.004085     -0.000937     -0.004676
      0.76219     -1.93074     11.42698        -0.002380      0.004090     -0.006253
      0.87111     -5.00141      8.28706        -0.007426     -0.004009      0.003548
      2.07639      0.25153      3.40392        -0.015221     -0.000261     -0.001351
      4.92015      1.88233      6.47759        -0.008590      0.001131      0.002296
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53592480 eV

  ML energy  without entropy=     -320.53592480  ML energy(sigma->0) =     -320.53592480

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.23178510 E(eV): -.32053592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      744  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35755   -12.64260   -14.43043     1.34183    -1.35504    -0.52504
  in kB     -26.59926   -25.17557   -28.73573     2.67202    -2.69833    -1.04553
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.599     -25.175     -28.736       2.672      -2.698      -1.046
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11902      0.25529      6.51341        -0.009861     -0.000823      0.002792
      0.33896     -4.05077      4.77626         0.022762     -0.001950     -0.001828
      1.16609     -2.92001      4.74000         0.061280     -0.032820     -0.007394
      0.53354     -2.02818      4.92765         0.025457      0.001522     -0.010586
     -2.33578      4.05931      8.64218         0.021038     -0.018971     -0.000389
      1.90434     -2.95760      5.55981         0.010628     -0.010129      0.002278
     -5.03916     -1.70547      9.73200        -0.003988      0.018432      0.001154
     -4.21602     -3.35861      7.82583        -0.005559      0.003337      0.013667
     -3.34821     -0.84811      7.87565        -0.001983      0.001701     -0.003658
     -1.76304      0.13093      9.79320        -0.007771      0.002831      0.000323
     -1.73947      1.36596      2.42632        -0.006109      0.004810      0.005331
     -1.73657      1.14305      7.36120        -0.004326      0.006005      0.003331
     -0.97557      1.83849      4.89938         0.019033     -0.020682      0.001887
     -0.80890      3.52072      6.93982         0.001432      0.000056     -0.013191
     -0.74783     -1.33543      7.78104        -0.000608      0.006090      0.001959
     -0.52650     -1.04303     11.89325        -0.001840      0.002273     -0.003980
     -4.37503      1.96721      9.66681        -0.004915      0.027012     -0.003435
      0.72753     -3.49212      7.67696        -0.011598     -0.002620      0.003967
      0.83645      5.58143      6.67369        -0.003012      0.003786      0.004159
      0.78652      1.12950      2.97442         0.001955      0.006511     -0.022167
      0.88743     -1.85499      9.81886         0.003582      0.004752     -0.003007
      0.88024      1.44966      6.81110        -0.000312     -0.000930      0.027048
      1.43433     -4.94421      9.80102        -0.003158     -0.003828      0.001675
      1.92016     -1.17196      7.48541        -0.000464     -0.010041     -0.010146
      1.91705     -0.36648      4.87215        -0.034639      0.006793      0.000908
     -2.07050      1.07465     12.21292        -0.000717      0.003614      0.000007
     -5.85508     -1.31175      7.24009        -0.002844      0.001713     -0.000676
     -1.77185      5.90410      7.23563        -0.003355     -0.006703      0.008129
     -0.58881     -5.67854      8.17089         0.000055     -0.011592      0.006286
      3.69224      0.91393      6.69130        -0.005112     -0.000467     -0.000365
      4.55294      3.40682      6.98147        -0.005198      0.002453     -0.004590
     -4.61538     -1.81905      8.16438        -0.006790      0.010050      0.003611
     -1.87733     -0.24449      8.20095        -0.005965      0.005095     -0.000240
     -1.86968     -0.30359     11.36629        -0.004979      0.004685      0.000865
     -0.67816      5.04644      6.40089        -0.004075      0.008474     -0.001461
     -0.59346      1.95322      6.48917         0.006647     -0.008034      0.005949
     -0.54564      1.96763      3.33370         0.003043     -0.002425     -0.001831
      0.72921     -1.93062      8.20850        -0.004085     -0.000931     -0.004667
      0.76218     -1.93072     11.42695        -0.002403      0.004068     -0.006247
      0.87108     -5.00143      8.28708        -0.007419     -0.003989      0.003591
      2.07633      0.25153      3.40391        -0.015239     -0.000249     -0.001324
      4.92011      1.88233      6.47760        -0.008586      0.001123      0.002265
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53609244 eV

  ML energy  without entropy=     -320.53609244  ML energy(sigma->0) =     -320.53609244

      MLFF:  cpu time      0.0102: real time      0.0192
     LOOP+:  cpu time      0.0102: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.23363490 E(eV): -.32053609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      745  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35758   -12.64376   -14.43051     1.34053    -1.35483    -0.52565
  in kB     -26.59933   -25.17789   -28.73589     2.66945    -2.69790    -1.04674
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.599     -25.178     -28.736       2.669      -2.698      -1.047
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11898      0.25529      6.51342        -0.009890     -0.000841      0.002738
      0.33918     -4.05079      4.77624         0.022767     -0.001869     -0.001783
      1.16668     -2.92032      4.73993         0.061426     -0.032874     -0.007351
      0.53451     -2.02813      4.92724         0.025557      0.001548     -0.010574
     -2.33497      4.05859      8.64216         0.021073     -0.019018     -0.000378
      1.90474     -2.95798      5.55990         0.010667     -0.010176      0.002283
     -5.03919     -1.70534      9.73201        -0.003975      0.018384      0.001147
     -4.21606     -3.35859      7.82593        -0.005562      0.003319      0.013635
     -3.34823     -0.84810      7.87562        -0.001982      0.001685     -0.003663
     -1.76310      0.13095      9.79320        -0.007779      0.002842      0.000317
     -1.73952      1.36600      2.42636        -0.006139      0.004791      0.005354
     -1.73660      1.14310      7.36123        -0.004321      0.005996      0.003316
     -0.97543      1.83834      4.89940         0.019012     -0.020648      0.001885
     -0.80889      3.52072      6.93973         0.001424      0.000057     -0.013164
     -0.74783     -1.33538      7.78106        -0.000604      0.006095      0.001963
     -0.52651     -1.04301     11.89322        -0.001840      0.002286     -0.003984
     -4.37507      1.96741      9.66678        -0.004980      0.027193     -0.003413
      0.72745     -3.49214      7.67698        -0.011608     -0.002618      0.003970
      0.83643      5.58145      6.67372        -0.002998      0.003763      0.004140
      0.78653      1.12955      2.97426         0.001944      0.006510     -0.022152
      0.88745     -1.85496      9.81884         0.003578      0.004744     -0.003003
      0.88024      1.44966      6.81129        -0.000313     -0.000925      0.027004
      1.43431     -4.94424      9.80103        -0.003090     -0.003788      0.001677
      1.92016     -1.17203      7.48534        -0.000468     -0.010028     -0.010140
      1.91680     -0.36643      4.87216        -0.034752      0.006740      0.000897
     -2.07051      1.07468     12.21292        -0.000756      0.003605      0.000006
     -5.85510     -1.31174      7.24008        -0.002852      0.001689     -0.000672
     -1.77187      5.90405      7.23569        -0.003317     -0.006654      0.008106
     -0.58881     -5.67862      8.17094         0.000045     -0.011573      0.006417
      3.69221      0.91392      6.69130        -0.005113     -0.000492     -0.000478
      4.55291      3.40684      6.98144        -0.005231      0.002438     -0.004594
     -4.61541     -1.81901      8.16440        -0.006785      0.010009      0.003591
     -1.87735     -0.24447      8.20095        -0.005973      0.005092     -0.000249
     -1.86970     -0.30357     11.36629        -0.004989      0.004686      0.000850
     -0.67817      5.04647      6.40089        -0.004064      0.008463     -0.001470
     -0.59343      1.95319      6.48919         0.006638     -0.008027      0.005931
     -0.54563      1.96762      3.33369         0.003014     -0.002437     -0.001832
      0.72920     -1.93062      8.20848        -0.004084     -0.000924     -0.004658
      0.76217     -1.93071     11.42692        -0.002425      0.004047     -0.006241
      0.87105     -5.00145      8.28709        -0.007413     -0.003968      0.003635
      2.07626      0.25153      3.40391        -0.015257     -0.000237     -0.001297
      4.92008      1.88234      6.47761        -0.008583      0.001116      0.002234
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53626038 eV

  ML energy  without entropy=     -320.53626038  ML energy(sigma->0) =     -320.53626038

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.23548555 E(eV): -.32053626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      746  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35762   -12.64491   -14.43060     1.33924    -1.35462    -0.52625
  in kB     -26.59942   -25.18017   -28.73606     2.66686    -2.69749    -1.04794
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.599     -25.180     -28.736       2.667      -2.697      -1.048
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11894      0.25528      6.51343        -0.009919     -0.000858      0.002684
      0.33940     -4.05081      4.77622         0.022772     -0.001787     -0.001738
      1.16726     -2.92063      4.73986         0.061574     -0.032929     -0.007309
      0.53548     -2.02807      4.92683         0.025657      0.001574     -0.010563
     -2.33417      4.05786      8.64215         0.021109     -0.019066     -0.000367
      1.90515     -2.95837      5.55998         0.010706     -0.010224      0.002288
     -5.03922     -1.70520      9.73201        -0.003963      0.018336      0.001140
     -4.21610     -3.35856      7.82602        -0.005565      0.003300      0.013602
     -3.34824     -0.84809      7.87560        -0.001981      0.001669     -0.003668
     -1.76316      0.13097      9.79320        -0.007788      0.002852      0.000310
     -1.73956      1.36603      2.42639        -0.006168      0.004773      0.005377
     -1.73663      1.14314      7.36125        -0.004315      0.005986      0.003302
     -0.97530      1.83819      4.89941         0.018991     -0.020615      0.001882
     -0.80888      3.52072      6.93963         0.001416      0.000057     -0.013137
     -0.74784     -1.33534      7.78107        -0.000601      0.006099      0.001966
     -0.52652     -1.04300     11.89319        -0.001839      0.002296     -0.003987
     -4.37510      1.96760      9.66676        -0.005046      0.027375     -0.003390
      0.72736     -3.49216      7.67701        -0.011618     -0.002615      0.003973
      0.83641      5.58148      6.67375        -0.002985      0.003739      0.004122
      0.78655      1.12960      2.97410         0.001933      0.006509     -0.022138
      0.88748     -1.85492      9.81882         0.003573      0.004736     -0.002998
      0.88024      1.44965      6.81149        -0.000313     -0.000919      0.026961
      1.43429     -4.94426      9.80104        -0.003023     -0.003749      0.001678
      1.92015     -1.17210      7.48526        -0.000472     -0.010014     -0.010133
      1.91656     -0.36638      4.87216        -0.034866      0.006690      0.000886
     -2.07051      1.07471     12.21292        -0.000795      0.003597      0.000004
     -5.85512     -1.31173      7.24008        -0.002860      0.001665     -0.000668
     -1.77190      5.90400      7.23575        -0.003280     -0.006606      0.008083
     -0.58880     -5.67870      8.17098         0.000034     -0.011555      0.006548
      3.69217      0.91392      6.69130        -0.005115     -0.000516     -0.000591
      4.55287      3.40685      6.98140        -0.005265      0.002423     -0.004597
     -4.61543     -1.81896      8.16441        -0.006779      0.009969      0.003571
     -1.87738     -0.24445      8.20095        -0.005982      0.005090     -0.000258
     -1.86972     -0.30355     11.36630        -0.004999      0.004687      0.000835
     -0.67819      5.04651      6.40088        -0.004054      0.008453     -0.001478
     -0.59340      1.95315      6.48922         0.006629     -0.008020      0.005913
     -0.54562      1.96761      3.33369         0.002985     -0.002448     -0.001833
      0.72918     -1.93062      8.20846        -0.004083     -0.000918     -0.004650
      0.76216     -1.93069     11.42690        -0.002447      0.004026     -0.006234
      0.87102     -5.00146      8.28711        -0.007407     -0.003947      0.003677
      2.07620      0.25153      3.40390        -0.015275     -0.000225     -0.001270
      4.92004      1.88234      6.47762        -0.008579      0.001109      0.002203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53642861 eV

  ML energy  without entropy=     -320.53642861  ML energy(sigma->0) =     -320.53642861

      MLFF:  cpu time      0.0106: real time      0.0133
     LOOP+:  cpu time      0.0106: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.23733707 E(eV): -.32053643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      747  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35768   -12.64608   -14.43068     1.33794    -1.35440    -0.52685
  in kB     -26.59953   -25.18251   -28.73623     2.66428    -2.69706    -1.04913
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.599     -25.182     -28.736       2.664      -2.697      -1.049
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11890      0.25528      6.51345        -0.009948     -0.000874      0.002630
      0.33961     -4.05083      4.77620         0.022776     -0.001706     -0.001694
      1.16785     -2.92095      4.73978         0.061722     -0.032984     -0.007267
      0.53645     -2.02801      4.92643         0.025758      0.001599     -0.010552
     -2.33336      4.05714      8.64213         0.021146     -0.019114     -0.000356
      1.90555     -2.95876      5.56007         0.010746     -0.010271      0.002293
     -5.03924     -1.70507      9.73202        -0.003951      0.018289      0.001133
     -4.21614     -3.35854      7.82612        -0.005568      0.003281      0.013570
     -3.34826     -0.84807      7.87557        -0.001981      0.001653     -0.003673
     -1.76321      0.13099      9.79321        -0.007796      0.002863      0.000304
     -1.73960      1.36607      2.42643        -0.006197      0.004755      0.005401
     -1.73666      1.14318      7.36127        -0.004310      0.005977      0.003287
     -0.97516      1.83805      4.89942         0.018971     -0.020581      0.001880
     -0.80887      3.52072      6.93954         0.001407      0.000058     -0.013109
     -0.74784     -1.33530      7.78108        -0.000597      0.006104      0.001969
     -0.52654     -1.04298     11.89316        -0.001839      0.002308     -0.003991
     -4.37514      1.96779      9.66673        -0.005111      0.027557     -0.003367
      0.72728     -3.49218      7.67704        -0.011628     -0.002613      0.003977
      0.83639      5.58151      6.67378        -0.002971      0.003716      0.004103
      0.78656      1.12965      2.97395         0.001922      0.006509     -0.022123
      0.88750     -1.85489      9.81879         0.003568      0.004728     -0.002994
      0.88024      1.44964      6.81168        -0.000313     -0.000914      0.026918
      1.43426     -4.94429      9.80105        -0.002956     -0.003710      0.001680
      1.92015     -1.17218      7.48519        -0.000476     -0.010000     -0.010127
      1.91631     -0.36633      4.87217        -0.034980      0.006637      0.000875
     -2.07052      1.07473     12.21292        -0.000833      0.003589      0.000003
     -5.85514     -1.31172      7.24007        -0.002868      0.001642     -0.000664
     -1.77192      5.90395      7.23580        -0.003243     -0.006559      0.008060
     -0.58880     -5.67879      8.17103         0.000024     -0.011538      0.006679
      3.69213      0.91392      6.69130        -0.005116     -0.000540     -0.000704
      4.55283      3.40687      6.98137        -0.005298      0.002408     -0.004600
     -4.61546     -1.81892      8.16443        -0.006774      0.009929      0.003551
     -1.87740     -0.24443      8.20095        -0.005990      0.005087     -0.000266
     -1.86975     -0.30353     11.36630        -0.005009      0.004687      0.000820
     -0.67821      5.04654      6.40087        -0.004043      0.008442     -0.001487
     -0.59337      1.95312      6.48924         0.006619     -0.008012      0.005895
     -0.54560      1.96760      3.33368         0.002957     -0.002459     -0.001834
      0.72916     -1.93063      8.20845        -0.004082     -0.000912     -0.004642
      0.76215     -1.93067     11.42687        -0.002469      0.004006     -0.006228
      0.87099     -5.00148      8.28712        -0.007401     -0.003927      0.003720
      2.07614      0.25152      3.40389        -0.015294     -0.000212     -0.001244
      4.92001      1.88234      6.47763        -0.008575      0.001101      0.002172
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53659714 eV

  ML energy  without entropy=     -320.53659714  ML energy(sigma->0) =     -320.53659714

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.23918945 E(eV): -.32053660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      748  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35775   -12.64726   -14.43078     1.33665    -1.35419    -0.52745
  in kB     -26.59966   -25.18485   -28.73642     2.66170    -2.69663    -1.05032
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.599     -25.185     -28.736       2.662      -2.697      -1.050
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11886      0.25528      6.51346        -0.009977     -0.000891      0.002577
      0.33983     -4.05084      4.77619         0.022781     -0.001625     -0.001649
      1.16843     -2.92126      4.73971         0.061871     -0.033041     -0.007226
      0.53743     -2.02795      4.92602         0.025860      0.001625     -0.010541
     -2.33256      4.05641      8.64212         0.021182     -0.019163     -0.000345
      1.90596     -2.95915      5.56016         0.010786     -0.010319      0.002298
     -5.03927     -1.70494      9.73203        -0.003939      0.018242      0.001127
     -4.21618     -3.35851      7.82622        -0.005571      0.003263      0.013537
     -3.34827     -0.84806      7.87555        -0.001980      0.001638     -0.003678
     -1.76327      0.13101      9.79321        -0.007804      0.002873      0.000297
     -1.73965      1.36610      2.42647        -0.006227      0.004737      0.005424
     -1.73669      1.14323      7.36130        -0.004305      0.005967      0.003272
     -0.97502      1.83790      4.89944         0.018951     -0.020548      0.001877
     -0.80886      3.52072      6.93944         0.001398      0.000059     -0.013082
     -0.74784     -1.33525      7.78110        -0.000594      0.006108      0.001972
     -0.52655     -1.04296     11.89314        -0.001839      0.002321     -0.003995
     -4.37517      1.96799      9.66671        -0.005177      0.027739     -0.003343
      0.72720     -3.49220      7.67707        -0.011637     -0.002611      0.003980
      0.83636      5.58154      6.67381        -0.002958      0.003692      0.004085
      0.78658      1.12969      2.97379         0.001911      0.006509     -0.022110
      0.88753     -1.85486      9.81877         0.003564      0.004721     -0.002990
      0.88023      1.44964      6.81188        -0.000313     -0.000908      0.026875
      1.43424     -4.94432      9.80106        -0.002889     -0.003671      0.001682
      1.92015     -1.17225      7.48512        -0.000481     -0.009986     -0.010120
      1.91606     -0.36629      4.87218        -0.035095      0.006585      0.000865
     -2.07052      1.07476     12.21292        -0.000872      0.003581      0.000001
     -5.85516     -1.31170      7.24007        -0.002875      0.001618     -0.000660
     -1.77195      5.90390      7.23586        -0.003206     -0.006511      0.008038
     -0.58880     -5.67887      8.17107         0.000013     -0.011520      0.006810
      3.69210      0.91391      6.69129        -0.005118     -0.000564     -0.000817
      4.55280      3.40689      6.98134        -0.005331      0.002394     -0.004604
     -4.61549     -1.81888      8.16444        -0.006769      0.009889      0.003531
     -1.87742     -0.24441      8.20095        -0.005998      0.005084     -0.000275
     -1.86977     -0.30351     11.36630        -0.005019      0.004688      0.000805
     -0.67822      5.04658      6.40087        -0.004033      0.008431     -0.001494
     -0.59335      1.95309      6.48927         0.006610     -0.008005      0.005878
     -0.54559      1.96759      3.33367         0.002929     -0.002469     -0.001836
      0.72915     -1.93063      8.20843        -0.004081     -0.000905     -0.004633
      0.76214     -1.93066     11.42685        -0.002491      0.003985     -0.006222
      0.87096     -5.00150      8.28714        -0.007395     -0.003907      0.003763
      2.07608      0.25152      3.40389        -0.015313     -0.000200     -0.001217
      4.91997      1.88235      6.47764        -0.008571      0.001094      0.002141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53676598 eV

  ML energy  without entropy=     -320.53676598  ML energy(sigma->0) =     -320.53676598

      MLFF:  cpu time      0.0102: real time      0.0166
     LOOP+:  cpu time      0.0102: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.24104272 E(eV): -.32053677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      749  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35783   -12.64844   -14.43087     1.33535    -1.35397    -0.52803
  in kB     -26.59982   -25.18720   -28.73661     2.65911    -2.69620    -1.05149
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.600     -25.187     -28.737       2.659      -2.696      -1.052
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11882      0.25527      6.51347        -0.010007     -0.000906      0.002523
      0.34005     -4.05086      4.77617         0.022785     -0.001544     -0.001605
      1.16902     -2.92157      4.73965         0.062022     -0.033098     -0.007185
      0.53841     -2.02789      4.92562         0.025962      0.001651     -0.010531
     -2.33175      4.05568      8.64211         0.021220     -0.019213     -0.000334
      1.90637     -2.95953      5.56025         0.010825     -0.010368      0.002303
     -5.03930     -1.70481      9.73204        -0.003927      0.018195      0.001120
     -4.21622     -3.35849      7.82632        -0.005574      0.003245      0.013505
     -3.34828     -0.84805      7.87552        -0.001979      0.001622     -0.003683
     -1.76332      0.13103      9.79321        -0.007812      0.002884      0.000291
     -1.73969      1.36613      2.42651        -0.006256      0.004719      0.005447
     -1.73672      1.14327      7.36132        -0.004300      0.005958      0.003258
     -0.97489      1.83775      4.89945         0.018932     -0.020515      0.001875
     -0.80885      3.52072      6.93935         0.001389      0.000059     -0.013054
     -0.74785     -1.33521      7.78111        -0.000590      0.006112      0.001976
     -0.52656     -1.04295     11.89311        -0.001839      0.002334     -0.003999
     -4.37521      1.96818      9.66669        -0.005243      0.027922     -0.003320
      0.72711     -3.49222      7.67710        -0.011646     -0.002609      0.003984
      0.83634      5.58156      6.67384        -0.002945      0.003669      0.004066
      0.78659      1.12974      2.97363         0.001900      0.006509     -0.022096
      0.88755     -1.85482      9.81875         0.003559      0.004713     -0.002985
      0.88023      1.44963      6.81207        -0.000313     -0.000901      0.026833
      1.43422     -4.94435      9.80108        -0.002823     -0.003632      0.001684
      1.92014     -1.17232      7.48505        -0.000485     -0.009971     -0.010114
      1.91581     -0.36624      4.87218        -0.035211      0.006533      0.000855
     -2.07053      1.07478     12.21292        -0.000910      0.003572     -0.000000
     -5.85518     -1.31169      7.24006        -0.002883      0.001595     -0.000656
     -1.77197      5.90386      7.23592        -0.003169     -0.006464      0.008016
     -0.58880     -5.67895      8.17112         0.000003     -0.011502      0.006941
      3.69206      0.91391      6.69129        -0.005120     -0.000588     -0.000929
      4.55276      3.40691      6.98131        -0.005364      0.002379     -0.004607
     -4.61552     -1.81884      8.16446        -0.006764      0.009849      0.003512
     -1.87745     -0.24439      8.20095        -0.006006      0.005081     -0.000284
     -1.86979     -0.30349     11.36631        -0.005028      0.004688      0.000790
     -0.67824      5.04661      6.40086        -0.004023      0.008420     -0.001502
     -0.59332      1.95306      6.48929         0.006601     -0.007998      0.005860
     -0.54558      1.96758      3.33366         0.002901     -0.002480     -0.001837
      0.72913     -1.93064      8.20841        -0.004080     -0.000899     -0.004625
      0.76213     -1.93064     11.42682        -0.002513      0.003964     -0.006216
      0.87093     -5.00151      8.28715        -0.007389     -0.003886      0.003805
      2.07602      0.25152      3.40388        -0.015332     -0.000187     -0.001191
      4.91994      1.88235      6.47765        -0.008568      0.001087      0.002110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53693514 eV

  ML energy  without entropy=     -320.53693514  ML energy(sigma->0) =     -320.53693514

      MLFF:  cpu time      0.0102: real time      0.0143
     LOOP+:  cpu time      0.0102: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.24289689 E(eV): -.32053694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      750  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35792   -12.64962   -14.43097     1.33405    -1.35376    -0.52862
  in kB     -26.60000   -25.18955   -28.73680     2.65652    -2.69577    -1.05265
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.600     -25.189     -28.737       2.656      -2.696      -1.053
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11877      0.25527      6.51348        -0.010037     -0.000922      0.002470
      0.34026     -4.05088      4.77615         0.022789     -0.001463     -0.001561
      1.16960     -2.92189      4.73958         0.062173     -0.033157     -0.007146
      0.53938     -2.02783      4.92522         0.026065      0.001677     -0.010521
     -2.33095      4.05496      8.64209         0.021257     -0.019263     -0.000323
      1.90677     -2.95993      5.56033         0.010865     -0.010416      0.002308
     -5.03933     -1.70468      9.73205        -0.003915      0.018147      0.001114
     -4.21626     -3.35847      7.82641        -0.005577      0.003227      0.013473
     -3.34830     -0.84804      7.87549        -0.001979      0.001607     -0.003687
     -1.76338      0.13105      9.79321        -0.007820      0.002894      0.000285
     -1.73974      1.36617      2.42655        -0.006285      0.004702      0.005470
     -1.73675      1.14331      7.36134        -0.004294      0.005948      0.003243
     -0.97475      1.83760      4.89946         0.018913     -0.020481      0.001872
     -0.80884      3.52072      6.93926         0.001380      0.000060     -0.013026
     -0.74785     -1.33517      7.78113        -0.000587      0.006116      0.001979
     -0.52658     -1.04293     11.89308        -0.001839      0.002347     -0.004003
     -4.37524      1.96838      9.66666        -0.005310      0.028105     -0.003295
      0.72703     -3.49223      7.67713        -0.011655     -0.002606      0.003987
      0.83632      5.58159      6.67387        -0.002932      0.003645      0.004048
      0.78660      1.12978      2.97347         0.001889      0.006509     -0.022084
      0.88758     -1.85479      9.81873         0.003555      0.004706     -0.002981
      0.88023      1.44962      6.81226        -0.000313     -0.000895      0.026791
      1.43420     -4.94437      9.80109        -0.002757     -0.003593      0.001685
      1.92014     -1.17239      7.48497        -0.000490     -0.009957     -0.010108
      1.91556     -0.36619      4.87219        -0.035328      0.006480      0.000845
     -2.07053      1.07481     12.21292        -0.000949      0.003564     -0.000002
     -5.85520     -1.31168      7.24006        -0.002891      0.001572     -0.000651
     -1.77199      5.90381      7.23598        -0.003132     -0.006417      0.007994
     -0.58880     -5.67903      8.17117        -0.000008     -0.011485      0.007072
      3.69202      0.91391      6.69128        -0.005121     -0.000612     -0.001041
      4.55272      3.40692      6.98127        -0.005397      0.002365     -0.004610
     -4.61554     -1.81880      8.16447        -0.006759      0.009810      0.003493
     -1.87747     -0.24437      8.20095        -0.006014      0.005078     -0.000293
     -1.86981     -0.30347     11.36631        -0.005038      0.004688      0.000775
     -0.67826      5.04665      6.40086        -0.004013      0.008409     -0.001510
     -0.59329      1.95302      6.48931         0.006593     -0.007991      0.005843
     -0.54557      1.96757      3.33366         0.002873     -0.002490     -0.001839
      0.72911     -1.93064      8.20839        -0.004080     -0.000892     -0.004617
      0.76212     -1.93062     11.42680        -0.002534      0.003944     -0.006210
      0.87090     -5.00153      8.28717        -0.007383     -0.003866      0.003848
      2.07595      0.25152      3.40388        -0.015352     -0.000174     -0.001165
      4.91990      1.88236      6.47766        -0.008564      0.001080      0.002079
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53710462 eV

  ML energy  without entropy=     -320.53710462  ML energy(sigma->0) =     -320.53710462

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.24475195 E(eV): -.32053710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      751  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35802   -12.65081   -14.43107     1.33274    -1.35354    -0.52920
  in kB     -26.60020   -25.19191   -28.73701     2.65393    -2.69535    -1.05380
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.600     -25.192     -28.737       2.654      -2.695      -1.054
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11873      0.25526      6.51349        -0.010067     -0.000937      0.002417
      0.34048     -4.05089      4.77614         0.022793     -0.001381     -0.001516
      1.17019     -2.92220      4.73951         0.062324     -0.033216     -0.007106
      0.54036     -2.02777      4.92482         0.026169      0.001703     -0.010512
     -2.33015      4.05423      8.64208         0.021295     -0.019315     -0.000313
      1.90718     -2.96032      5.56042         0.010905     -0.010465      0.002313
     -5.03936     -1.70455      9.73206        -0.003903      0.018100      0.001108
     -4.21630     -3.35844      7.82651        -0.005580      0.003209      0.013441
     -3.34831     -0.84803      7.87547        -0.001979      0.001592     -0.003692
     -1.76343      0.13107      9.79322        -0.007828      0.002905      0.000278
     -1.73978      1.36620      2.42659        -0.006315      0.004684      0.005493
     -1.73678      1.14335      7.36137        -0.004289      0.005938      0.003228
     -0.97462      1.83746      4.89948         0.018895     -0.020448      0.001870
     -0.80883      3.52072      6.93916         0.001370      0.000060     -0.012998
     -0.74786     -1.33512      7.78114        -0.000584      0.006119      0.001982
     -0.52659     -1.04291     11.89305        -0.001839      0.002360     -0.004007
     -4.37528      1.96858      9.66664        -0.005377      0.028288     -0.003271
      0.72695     -3.49225      7.67715        -0.011664     -0.002604      0.003990
      0.83630      5.58161      6.67390        -0.002918      0.003622      0.004029
      0.78662      1.12983      2.97331         0.001878      0.006510     -0.022071
      0.88760     -1.85476      9.81871         0.003551      0.004699     -0.002977
      0.88023      1.44962      6.81245        -0.000312     -0.000888      0.026750
      1.43418     -4.94440      9.80110        -0.002691     -0.003555      0.001687
      1.92014     -1.17246      7.48490        -0.000494     -0.009942     -0.010102
      1.91531     -0.36614      4.87220        -0.035445      0.006428      0.000834
     -2.07054      1.07484     12.21292        -0.000987      0.003556     -0.000004
     -5.85522     -1.31167      7.24005        -0.002898      0.001549     -0.000647
     -1.77202      5.90376      7.23604        -0.003096     -0.006371      0.007973
     -0.58880     -5.67912      8.17121        -0.000019     -0.011468      0.007203
      3.69199      0.91390      6.69128        -0.005123     -0.000636     -0.001153
      4.55268      3.40694      6.98124        -0.005430      0.002351     -0.004614
     -4.61557     -1.81876      8.16448        -0.006754      0.009771      0.003474
     -1.87750     -0.24434      8.20095        -0.006022      0.005075     -0.000302
     -1.86983     -0.30345     11.36631        -0.005048      0.004688      0.000760
     -0.67827      5.04668      6.40085        -0.004003      0.008398     -0.001517
     -0.59327      1.95299      6.48934         0.006584     -0.007984      0.005826
     -0.54556      1.96756      3.33365         0.002845     -0.002500     -0.001841
      0.72910     -1.93064      8.20837        -0.004079     -0.000885     -0.004609
      0.76211     -1.93061     11.42677        -0.002555      0.003924     -0.006205
      0.87087     -5.00154      8.28718        -0.007378     -0.003846      0.003890
      2.07589      0.25152      3.40387        -0.015371     -0.000162     -0.001139
      4.91987      1.88236      6.47767        -0.008560      0.001073      0.002048
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53727442 eV

  ML energy  without entropy=     -320.53727442  ML energy(sigma->0) =     -320.53727442

      MLFF:  cpu time      0.0101: real time      0.0180
     LOOP+:  cpu time      0.0101: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.24660792 E(eV): -.32053727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      752  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35813   -12.65199   -14.43118     1.33144    -1.35333    -0.52977
  in kB     -26.60042   -25.19428   -28.73722     2.65133    -2.69492    -1.05494
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.600     -25.194     -28.737       2.651      -2.695      -1.055
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11869      0.25526      6.51350        -0.010097     -0.000951      0.002364
      0.34070     -4.05091      4.77612         0.022797     -0.001300     -0.001472
      1.17078     -2.92251      4.73944         0.062477     -0.033277     -0.007068
      0.54135     -2.02771      4.92442         0.026273      0.001729     -0.010503
     -2.32934      4.05350      8.64207         0.021333     -0.019366     -0.000302
      1.90759     -2.96071      5.56051         0.010945     -0.010515      0.002318
     -5.03938     -1.70442      9.73206        -0.003891      0.018053      0.001101
     -4.21634     -3.35842      7.82661        -0.005583      0.003191      0.013409
     -3.34833     -0.84801      7.87544        -0.001979      0.001577     -0.003696
     -1.76349      0.13109      9.79322        -0.007837      0.002915      0.000272
     -1.73983      1.36624      2.42662        -0.006344      0.004667      0.005516
     -1.73681      1.14340      7.36139        -0.004283      0.005928      0.003213
     -0.97448      1.83731      4.89949         0.018877     -0.020415      0.001867
     -0.80882      3.52072      6.93907         0.001360      0.000061     -0.012970
     -0.74786     -1.33508      7.78115        -0.000581      0.006123      0.001986
     -0.52660     -1.04290     11.89302        -0.001839      0.002372     -0.004011
     -4.37532      1.96877      9.66661        -0.005445      0.028472     -0.003246
      0.72687     -3.49227      7.67718        -0.011673     -0.002602      0.003994
      0.83628      5.58164      6.67393        -0.002905      0.003598      0.004011
      0.78663      1.12988      2.97316         0.001868      0.006510     -0.022059
      0.88763     -1.85472      9.81869         0.003547      0.004692     -0.002973
      0.88023      1.44961      6.81264        -0.000312     -0.000880      0.026709
      1.43416     -4.94442      9.80111        -0.002626     -0.003517      0.001689
      1.92013     -1.17253      7.48483        -0.000499     -0.009927     -0.010096
      1.91506     -0.36610      4.87220        -0.035563      0.006377      0.000824
     -2.07054      1.07486     12.21292        -0.001025      0.003547     -0.000005
     -5.85524     -1.31166      7.24005        -0.002906      0.001527     -0.000643
     -1.77204      5.90372      7.23609        -0.003059     -0.006324      0.007952
     -0.58880     -5.67920      8.17126        -0.000029     -0.011450      0.007334
      3.69195      0.91390      6.69127        -0.005125     -0.000659     -0.001265
      4.55264      3.40696      6.98121        -0.005462      0.002336     -0.004617
     -4.61560     -1.81872      8.16450        -0.006750      0.009733      0.003456
     -1.87752     -0.24432      8.20095        -0.006030      0.005072     -0.000311
     -1.86985     -0.30343     11.36632        -0.005058      0.004688      0.000745
     -0.67829      5.04671      6.40084        -0.003994      0.008387     -0.001524
     -0.59324      1.95296      6.48936         0.006575     -0.007977      0.005809
     -0.54554      1.96755      3.33364         0.002818     -0.002510     -0.001843
      0.72908     -1.93065      8.20835        -0.004078     -0.000879     -0.004602
      0.76210     -1.93059     11.42675        -0.002576      0.003904     -0.006199
      0.87084     -5.00156      8.28720        -0.007372     -0.003826      0.003932
      2.07583      0.25152      3.40387        -0.015392     -0.000149     -0.001113
      4.91983      1.88237      6.47767        -0.008557      0.001066      0.002017
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53744456 eV

  ML energy  without entropy=     -320.53744456  ML energy(sigma->0) =     -320.53744456

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.24846481 E(eV): -.32053744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      753  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35823   -12.65318   -14.43129     1.33014    -1.35311    -0.53033
  in kB     -26.60063   -25.19664   -28.73743     2.64875    -2.69448    -1.05606
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.84 kB
  Total+kin.   -26.600     -25.197     -28.737       2.649      -2.694      -1.056
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11865      0.25526      6.51351        -0.010127     -0.000966      0.002311
      0.34091     -4.05092      4.77611         0.022801     -0.001218     -0.001428
      1.17136     -2.92283      4.73937         0.062631     -0.033338     -0.007030
      0.54233     -2.02764      4.92402         0.026381      0.001757     -0.010494
     -2.32854      4.05278      8.64205         0.021371     -0.019419     -0.000292
      1.90800     -2.96110      5.56059         0.010985     -0.010564      0.002323
     -5.03941     -1.70429      9.73207        -0.003880      0.018007      0.001095
     -4.21638     -3.35840      7.82670        -0.005586      0.003174      0.013377
     -3.34834     -0.84800      7.87541        -0.001978      0.001562     -0.003700
     -1.76355      0.13111      9.79322        -0.007844      0.002925      0.000265
     -1.73987      1.36627      2.42666        -0.006373      0.004649      0.005539
     -1.73684      1.14344      7.36141        -0.004277      0.005918      0.003197
     -0.97435      1.83717      4.89950         0.018860     -0.020382      0.001865
     -0.80881      3.52072      6.93898         0.001350      0.000061     -0.012941
     -0.74787     -1.33504      7.78117        -0.000578      0.006126      0.001989
     -0.52662     -1.04288     11.89299        -0.001839      0.002385     -0.004015
     -4.37535      1.96897      9.66659        -0.005513      0.028656     -0.003220
      0.72678     -3.49229      7.67721        -0.011682     -0.002600      0.003997
      0.83626      5.58167      6.67396        -0.002892      0.003574      0.003993
      0.78664      1.12992      2.97300         0.001857      0.006511     -0.022048
      0.88766     -1.85469      9.81867         0.003543      0.004684     -0.002969
      0.88022      1.44960      6.81283        -0.000311     -0.000873      0.026669
      1.43414     -4.94445      9.80112        -0.002560     -0.003479      0.001690
      1.92013     -1.17260      7.48476        -0.000504     -0.009912     -0.010090
      1.91481     -0.36605      4.87221        -0.035682      0.006325      0.000814
     -2.07055      1.07489     12.21292        -0.001067      0.003537     -0.000008
     -5.85526     -1.31165      7.24004        -0.002914      0.001504     -0.000639
     -1.77206      5.90367      7.23615        -0.003023     -0.006278      0.007932
     -0.58880     -5.67928      8.17131        -0.000040     -0.011433      0.007465
      3.69191      0.91389      6.69126        -0.005127     -0.000682     -0.001377
      4.55261      3.40697      6.98117        -0.005494      0.002322     -0.004621
     -4.61563     -1.81868      8.16451        -0.006745      0.009694      0.003437
     -1.87755     -0.24430      8.20094        -0.006038      0.005068     -0.000320
     -1.86987     -0.30342     11.36632        -0.005068      0.004688      0.000730
     -0.67830      5.04675      6.40084        -0.003985      0.008376     -0.001531
     -0.59321      1.95293      6.48939         0.006567     -0.007970      0.005792
     -0.54553      1.96754      3.33363         0.002790     -0.002519     -0.001845
      0.72906     -1.93065      8.20833        -0.004077     -0.000872     -0.004594
      0.76209     -1.93057     11.42672        -0.002597      0.003884     -0.006193
      0.87081     -5.00158      8.28721        -0.007367     -0.003806      0.003974
      2.07577      0.25152      3.40386        -0.015412     -0.000136     -0.001087
      4.91980      1.88237      6.47768        -0.008553      0.001059      0.001986
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53761503 eV

  ML energy  without entropy=     -320.53761503  ML energy(sigma->0) =     -320.53761503

      MLFF:  cpu time      0.0101: real time      0.0180
     LOOP+:  cpu time      0.0101: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.25032264 E(eV): -.32053762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      754  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35836   -12.65437   -14.43140     1.32883    -1.35289    -0.53089
  in kB     -26.60089   -25.19902   -28.73766     2.64615    -2.69406    -1.05718
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.601     -25.199     -28.738       2.646      -2.694      -1.057
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11860      0.25525      6.51352        -0.010158     -0.000980      0.002258
      0.34113     -4.05093      4.77609         0.022804     -0.001136     -0.001384
      1.17195     -2.92314      4.73931         0.062785     -0.033401     -0.006993
      0.54332     -2.02758      4.92363         0.026487      0.001784     -0.010486
     -2.32774      4.05205      8.64204         0.021410     -0.019472     -0.000282
      1.90841     -2.96150      5.56068         0.011026     -0.010614      0.002328
     -5.03944     -1.70416      9.73208        -0.003869      0.017960      0.001090
     -4.21642     -3.35837      7.82680        -0.005589      0.003156      0.013346
     -3.34835     -0.84799      7.87539        -0.001979      0.001547     -0.003703
     -1.76360      0.13113      9.79322        -0.007852      0.002935      0.000259
     -1.73991      1.36630      2.42670        -0.006402      0.004632      0.005562
     -1.73688      1.14348      7.36144        -0.004272      0.005908      0.003182
     -0.97421      1.83702      4.89952         0.018843     -0.020350      0.001862
     -0.80880      3.52072      6.93889         0.001339      0.000061     -0.012913
     -0.74787     -1.33499      7.78118        -0.000575      0.006129      0.001993
     -0.52663     -1.04286     11.89297        -0.001838      0.002397     -0.004019
     -4.37539      1.96917      9.66657        -0.005582      0.028840     -0.003194
      0.72670     -3.49231      7.67724        -0.011690     -0.002598      0.004001
      0.83624      5.58169      6.67399        -0.002880      0.003550      0.003974
      0.78666      1.12997      2.97284         0.001847      0.006512     -0.022037
      0.88768     -1.85466      9.81865         0.003539      0.004678     -0.002965
      0.88022      1.44960      6.81302        -0.000310     -0.000864      0.026629
      1.43412     -4.94448      9.80114        -0.002495     -0.003442      0.001692
      1.92012     -1.17267      7.48469        -0.000509     -0.009897     -0.010084
      1.91456     -0.36601      4.87221        -0.035802      0.006274      0.000804
     -2.07056      1.07491     12.21292        -0.001105      0.003529     -0.000010
     -5.85528     -1.31163      7.24004        -0.002922      0.001482     -0.000634
     -1.77208      5.90363      7.23621        -0.002986     -0.006232      0.007912
     -0.58880     -5.67936      8.17136        -0.000051     -0.011416      0.007596
      3.69188      0.91389      6.69126        -0.005130     -0.000705     -0.001488
      4.55257      3.40699      6.98114        -0.005526      0.002309     -0.004625
     -4.61565     -1.81864      8.16453        -0.006741      0.009656      0.003419
     -1.87757     -0.24428      8.20094        -0.006046      0.005065     -0.000329
     -1.86989     -0.30340     11.36632        -0.005079      0.004688      0.000715
     -0.67832      5.04678      6.40083        -0.003976      0.008365     -0.001538
     -0.59319      1.95289      6.48941         0.006559     -0.007963      0.005775
     -0.54552      1.96753      3.33363         0.002763     -0.002529     -0.001847
      0.72905     -1.93065      8.20831        -0.004076     -0.000865     -0.004586
      0.76208     -1.93056     11.42670        -0.002618      0.003865     -0.006188
      0.87078     -5.00159      8.28723        -0.007361     -0.003786      0.004016
      2.07571      0.25152      3.40386        -0.015433     -0.000123     -0.001061
      4.91977      1.88238      6.47769        -0.008550      0.001052      0.001955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53778585 eV

  ML energy  without entropy=     -320.53778585  ML energy(sigma->0) =     -320.53778585

      MLFF:  cpu time      0.0116: real time      0.0124
     LOOP+:  cpu time      0.0116: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.25218141 E(eV): -.32053779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      755  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35851   -12.65557   -14.43152     1.32752    -1.35268    -0.53145
  in kB     -26.60118   -25.20141   -28.73789     2.64354    -2.69363    -1.05829
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.601     -25.201     -28.738       2.643      -2.694      -1.058
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11856      0.25525      6.51353        -0.010189     -0.000993      0.002206
      0.34134     -4.05095      4.77608         0.022808     -0.001054     -0.001340
      1.17254     -2.92345      4.73924         0.062941     -0.033464     -0.006956
      0.54431     -2.02752      4.92323         0.026593      0.001810     -0.010478
     -2.32694      4.05132      8.64203         0.021449     -0.019526     -0.000272
      1.90883     -2.96189      5.56077         0.011066     -0.010665      0.002332
     -5.03947     -1.70404      9.73209        -0.003858      0.017913      0.001084
     -4.21645     -3.35835      7.82689        -0.005592      0.003139      0.013314
     -3.34837     -0.84798      7.87536        -0.001979      0.001533     -0.003707
     -1.76366      0.13115      9.79322        -0.007860      0.002945      0.000253
     -1.73996      1.36634      2.42674        -0.006431      0.004615      0.005585
     -1.73691      1.14352      7.36146        -0.004266      0.005898      0.003167
     -0.97408      1.83688      4.89953         0.018826     -0.020317      0.001860
     -0.80879      3.52072      6.93880         0.001328      0.000062     -0.012884
     -0.74787     -1.33495      7.78120        -0.000572      0.006132      0.001996
     -0.52664     -1.04285     11.89294        -0.001838      0.002410     -0.004023
     -4.37543      1.96937      9.66655        -0.005651      0.029025     -0.003168
      0.72662     -3.49233      7.67727        -0.011699     -0.002596      0.004004
      0.83622      5.58172      6.67402        -0.002867      0.003526      0.003956
      0.78667      1.13002      2.97269         0.001836      0.006513     -0.022026
      0.88771     -1.85462      9.81862         0.003535      0.004671     -0.002961
      0.88022      1.44959      6.81321        -0.000309     -0.000856      0.026589
      1.43410     -4.94450      9.80115        -0.002430     -0.003404      0.001693
      1.92012     -1.17274      7.48462        -0.000514     -0.009882     -0.010078
      1.91431     -0.36596      4.87222        -0.035923      0.006223      0.000794
     -2.07057      1.07494     12.21292        -0.001144      0.003520     -0.000012
     -5.85530     -1.31162      7.24003        -0.002929      0.001460     -0.000630
     -1.77210      5.90358      7.23626        -0.002950     -0.006187      0.007892
     -0.58880     -5.67944      8.17142        -0.000062     -0.011400      0.007726
      3.69184      0.91389      6.69125        -0.005132     -0.000728     -0.001599
      4.55253      3.40701      6.98111        -0.005558      0.002295     -0.004628
     -4.61568     -1.81860      8.16454        -0.006737      0.009618      0.003401
     -1.87759     -0.24426      8.20094        -0.006054      0.005061     -0.000337
     -1.86991     -0.30338     11.36633        -0.005089      0.004688      0.000700
     -0.67834      5.04682      6.40083        -0.003967      0.008354     -0.001544
     -0.59316      1.95286      6.48943         0.006551     -0.007956      0.005758
     -0.54551      1.96752      3.33362         0.002736     -0.002538     -0.001850
      0.72903     -1.93066      8.20830        -0.004075     -0.000859     -0.004579
      0.76207     -1.93054     11.42667        -0.002639      0.003845     -0.006183
      0.87075     -5.00161      8.28724        -0.007356     -0.003766      0.004057
      2.07564      0.25152      3.40386        -0.015454     -0.000110     -0.001035
      4.91973      1.88238      6.47770        -0.008546      0.001045      0.001924
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53795701 eV

  ML energy  without entropy=     -320.53795701  ML energy(sigma->0) =     -320.53795701

      MLFF:  cpu time      0.0104: real time      0.0142
     LOOP+:  cpu time      0.0104: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.25404113 E(eV): -.32053796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      756  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35866   -12.65678   -14.43164     1.32621    -1.35246    -0.53200
  in kB     -26.60148   -25.20380   -28.73813     2.64092    -2.69320    -1.05938
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.601     -25.204     -28.738       2.641      -2.693      -1.059
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11852      0.25524      6.51354        -0.010220     -0.001006      0.002153
      0.34155     -4.05096      4.77606         0.022811     -0.000972     -0.001297
      1.17312     -2.92376      4.73917         0.063097     -0.033528     -0.006920
      0.54529     -2.02745      4.92284         0.026700      0.001836     -0.010471
     -2.32613      4.05059      8.64202         0.021489     -0.019581     -0.000262
      1.90924     -2.96229      5.56086         0.011106     -0.010716      0.002337
     -5.03949     -1.70391      9.73209        -0.003847      0.017866      0.001078
     -4.21649     -3.35833      7.82699        -0.005595      0.003122      0.013282
     -3.34838     -0.84797      7.87534        -0.001979      0.001518     -0.003711
     -1.76371      0.13117      9.79323        -0.007868      0.002955      0.000246
     -1.74000      1.36637      2.42678        -0.006460      0.004598      0.005608
     -1.73694      1.14356      7.36148        -0.004260      0.005887      0.003151
     -0.97395      1.83674      4.89954         0.018810     -0.020284      0.001857
     -0.80878      3.52072      6.93870         0.001317      0.000062     -0.012856
     -0.74788     -1.33491      7.78121        -0.000569      0.006135      0.002000
     -0.52665     -1.04283     11.89291        -0.001838      0.002422     -0.004027
     -4.37547      1.96957      9.66652        -0.005720      0.029210     -0.003142
      0.72654     -3.49235      7.67730        -0.011707     -0.002594      0.004007
      0.83620      5.58174      6.67404        -0.002854      0.003503      0.003938
      0.78668      1.13006      2.97253         0.001826      0.006515     -0.022016
      0.88773     -1.85459      9.81860         0.003532      0.004664     -0.002957
      0.88022      1.44958      6.81340        -0.000308     -0.000847      0.026550
      1.43408     -4.94452      9.80116        -0.002366     -0.003367      0.001695
      1.92012     -1.17281      7.48454        -0.000520     -0.009867     -0.010073
      1.91406     -0.36592      4.87223        -0.036044      0.006172      0.000784
     -2.07057      1.07496     12.21292        -0.001182      0.003512     -0.000014
     -5.85532     -1.31161      7.24003        -0.002937      0.001438     -0.000625
     -1.77213      5.90354      7.23632        -0.002914     -0.006141      0.007873
     -0.58880     -5.67952      8.17147        -0.000073     -0.011383      0.007857
      3.69181      0.91388      6.69124        -0.005134     -0.000751     -0.001710
      4.55249      3.40702      6.98108        -0.005590      0.002281     -0.004632
     -4.61571     -1.81856      8.16455        -0.006733      0.009580      0.003383
     -1.87762     -0.24424      8.20094        -0.006062      0.005057     -0.000346
     -1.86993     -0.30336     11.36633        -0.005099      0.004687      0.000685
     -0.67835      5.04685      6.40082        -0.003958      0.008342     -0.001550
     -0.59313      1.95283      6.48946         0.006543     -0.007949      0.005741
     -0.54550      1.96751      3.33361         0.002709     -0.002547     -0.001852
      0.72901     -1.93066      8.20828        -0.004074     -0.000852     -0.004571
      0.76206     -1.93053     11.42665        -0.002660      0.003826     -0.006177
      0.87072     -5.00162      8.28726        -0.007351     -0.003747      0.004099
      2.07558      0.25152      3.40385        -0.015475     -0.000097     -0.001009
      4.91970      1.88238      6.47771        -0.008543      0.001039      0.001893
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53812853 eV

  ML energy  without entropy=     -320.53812853  ML energy(sigma->0) =     -320.53812853

      MLFF:  cpu time      0.0102: real time      0.0179
     LOOP+:  cpu time      0.0102: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.25590182 E(eV): -.32053813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      757  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35883   -12.65798   -14.43176     1.32490    -1.35225    -0.53254
  in kB     -26.60181   -25.20620   -28.73838     2.63830    -2.69277    -1.06047
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.602     -25.206     -28.738       2.638      -2.693      -1.060
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11848      0.25524      6.51355        -0.010251     -0.001019      0.002101
      0.34177     -4.05097      4.77605         0.022814     -0.000890     -0.001253
      1.17371     -2.92408      4.73911         0.063255     -0.033593     -0.006885
      0.54629     -2.02738      4.92245         0.026808      0.001863     -0.010464
     -2.32533      4.04986      8.64201         0.021529     -0.019636     -0.000252
      1.90965     -2.96269      5.56094         0.011147     -0.010767      0.002342
     -5.03952     -1.70378      9.73210        -0.003836      0.017820      0.001073
     -4.21653     -3.35831      7.82708        -0.005598      0.003106      0.013251
     -3.34840     -0.84796      7.87531        -0.001979      0.001504     -0.003714
     -1.76377      0.13119      9.79323        -0.007876      0.002965      0.000240
     -1.74005      1.36640      2.42682        -0.006489      0.004581      0.005631
     -1.73697      1.14360      7.36150        -0.004254      0.005877      0.003136
     -0.97382      1.83659      4.89956         0.018794     -0.020252      0.001855
     -0.80877      3.52072      6.93861         0.001305      0.000062     -0.012827
     -0.74788     -1.33486      7.78122        -0.000567      0.006138      0.002003
     -0.52667     -1.04281     11.89288        -0.001837      0.002434     -0.004032
     -4.37551      1.96978      9.66650        -0.005790      0.029396     -0.003115
      0.72645     -3.49236      7.67732        -0.011715     -0.002592      0.004011
      0.83618      5.58177      6.67407        -0.002841      0.003479      0.003919
      0.78670      1.13011      2.97238         0.001816      0.006516     -0.022006
      0.88776     -1.85456      9.81858         0.003528      0.004657     -0.002953
      0.88021      1.44958      6.81359        -0.000307     -0.000838      0.026511
      1.43406     -4.94455      9.80117        -0.002301     -0.003330      0.001696
      1.92011     -1.17288      7.48447        -0.000525     -0.009851     -0.010067
      1.91381     -0.36587      4.87223        -0.036166      0.006121      0.000774
     -2.07058      1.07499     12.21292        -0.001221      0.003503     -0.000016
     -5.85534     -1.31160      7.24003        -0.002945      0.001416     -0.000621
     -1.77215      5.90350      7.23637        -0.002878     -0.006096      0.007854
     -0.58880     -5.67960      8.17152        -0.000084     -0.011366      0.007988
      3.69177      0.91388      6.69123        -0.005137     -0.000774     -0.001821
      4.55245      3.40704      6.98104        -0.005621      0.002268     -0.004636
     -4.61573     -1.81853      8.16457        -0.006729      0.009543      0.003366
     -1.87764     -0.24422      8.20094        -0.006070      0.005054     -0.000355
     -1.86995     -0.30334     11.36633        -0.005109      0.004686      0.000670
     -0.67837      5.04688      6.40081        -0.003949      0.008331     -0.001556
     -0.59311      1.95280      6.48948         0.006535     -0.007942      0.005725
     -0.54549      1.96750      3.33361         0.002682     -0.002556     -0.001855
      0.72900     -1.93066      8.20826        -0.004073     -0.000845     -0.004564
      0.76205     -1.93051     11.42662        -0.002680      0.003807     -0.006172
      0.87069     -5.00164      8.28728        -0.007346     -0.003727      0.004140
      2.07552      0.25152      3.40385        -0.015497     -0.000083     -0.000983
      4.91966      1.88239      6.47772        -0.008540      0.001032      0.001862
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53830041 eV

  ML energy  without entropy=     -320.53830041  ML energy(sigma->0) =     -320.53830041

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.25776347 E(eV): -.32053830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      758  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35900   -12.65919   -14.43189     1.32358    -1.35203    -0.53308
  in kB     -26.60216   -25.20860   -28.73864     2.63568    -2.69234    -1.06154
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.602     -25.209     -28.739       2.636      -2.692      -1.062
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11844      0.25524      6.51356        -0.010282     -0.001031      0.002049
      0.34198     -4.05098      4.77604         0.022817     -0.000808     -0.001209
      1.17430     -2.92439      4.73904         0.063413     -0.033660     -0.006850
      0.54728     -2.02732      4.92205         0.026917      0.001890     -0.010458
     -2.32453      4.04913      8.64200         0.021569     -0.019692     -0.000243
      1.91006     -2.96308      5.56103         0.011188     -0.010819      0.002346
     -5.03955     -1.70366      9.73211        -0.003825      0.017773      0.001067
     -4.21657     -3.35829      7.82717        -0.005601      0.003089      0.013220
     -3.34841     -0.84795      7.87528        -0.001980      0.001490     -0.003717
     -1.76382      0.13121      9.79323        -0.007884      0.002975      0.000233
     -1.74009      1.36643      2.42686        -0.006518      0.004565      0.005654
     -1.73700      1.14365      7.36153        -0.004248      0.005866      0.003120
     -0.97368      1.83645      4.89957         0.018779     -0.020219      0.001852
     -0.80876      3.52072      6.93852         0.001294      0.000062     -0.012798
     -0.74789     -1.33482      7.78124        -0.000564      0.006140      0.002007
     -0.52668     -1.04280     11.89285        -0.001837      0.002447     -0.004036
     -4.37555      1.96998      9.66648        -0.005861      0.029582     -0.003088
      0.72637     -3.49238      7.67735        -0.011723     -0.002589      0.004014
      0.83616      5.58179      6.67410        -0.002829      0.003454      0.003901
      0.78671      1.13015      2.97222         0.001805      0.006518     -0.021997
      0.88778     -1.85452      9.81856         0.003524      0.004651     -0.002949
      0.88021      1.44957      6.81377        -0.000306     -0.000829      0.026473
      1.43405     -4.94457      9.80118        -0.002237     -0.003294      0.001698
      1.92011     -1.17295      7.48440        -0.000530     -0.009836     -0.010062
      1.91356     -0.36583      4.87224        -0.036289      0.006071      0.000764
     -2.07059      1.07501     12.21292        -0.001260      0.003494     -0.000018
     -5.85536     -1.31159      7.24002        -0.002953      0.001395     -0.000616
     -1.77217      5.90345      7.23643        -0.002842     -0.006051      0.007835
     -0.58880     -5.67968      8.17157        -0.000095     -0.011350      0.008119
      3.69173      0.91387      6.69122        -0.005140     -0.000796     -0.001932
      4.55241      3.40706      6.98101        -0.005652      0.002254     -0.004640
     -4.61576     -1.81849      8.16458        -0.006726      0.009506      0.003348
     -1.87767     -0.24420      8.20094        -0.006078      0.005050     -0.000364
     -1.86997     -0.30332     11.36634        -0.005120      0.004686      0.000654
     -0.67838      5.04692      6.40081        -0.003941      0.008320     -0.001562
     -0.59308      1.95277      6.48950         0.006527     -0.007935      0.005708
     -0.54548      1.96749      3.33360         0.002656     -0.002565     -0.001858
      0.72898     -1.93067      8.20824        -0.004072     -0.000839     -0.004557
      0.76204     -1.93050     11.42660        -0.002701      0.003788     -0.006167
      0.87066     -5.00165      8.28729        -0.007341     -0.003708      0.004181
      2.07546      0.25152      3.40384        -0.015519     -0.000070     -0.000958
      4.91963      1.88239      6.47772        -0.008536      0.001025      0.001832
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53847265 eV

  ML energy  without entropy=     -320.53847265  ML energy(sigma->0) =     -320.53847265

      MLFF:  cpu time      0.0103: real time      0.0144
     LOOP+:  cpu time      0.0103: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.25962610 E(eV): -.32053847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      759  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35918   -12.66040   -14.43202     1.32226    -1.35182    -0.53362
  in kB     -26.60252   -25.21102   -28.73890     2.63306    -2.69192    -1.06261
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.602     -25.211     -28.739       2.633      -2.692      -1.063
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11839      0.25523      6.51357        -0.010313     -0.001043      0.001997
      0.34219     -4.05099      4.77603         0.022820     -0.000726     -0.001166
      1.17489     -2.92470      4.73898         0.063572     -0.033727     -0.006816
      0.54828     -2.02725      4.92166         0.027026      0.001917     -0.010452
     -2.32373      4.04840      8.64199         0.021610     -0.019749     -0.000233
      1.91048     -2.96348      5.56112         0.011228     -0.010871      0.002351
     -5.03958     -1.70353      9.73212        -0.003815      0.017727      0.001062
     -4.21661     -3.35826      7.82727        -0.005604      0.003072      0.013189
     -3.34842     -0.84794      7.87526        -0.001980      0.001476     -0.003720
     -1.76388      0.13123      9.79323        -0.007892      0.002985      0.000227
     -1.74014      1.36647      2.42690        -0.006547      0.004548      0.005677
     -1.73703      1.14369      7.36155        -0.004242      0.005855      0.003104
     -0.97355      1.83631      4.89958         0.018764     -0.020187      0.001850
     -0.80876      3.52072      6.93843         0.001282      0.000062     -0.012769
     -0.74789     -1.33478      7.78125        -0.000562      0.006142      0.002011
     -0.52669     -1.04278     11.89282        -0.001837      0.002459     -0.004040
     -4.37559      1.97018      9.66646        -0.005931      0.029769     -0.003060
      0.72629     -3.49240      7.67738        -0.011731     -0.002587      0.004018
      0.83614      5.58182      6.67413        -0.002816      0.003430      0.003883
      0.78672      1.13020      2.97207         0.001795      0.006520     -0.021988
      0.88780     -1.85449      9.81854         0.003521      0.004645     -0.002946
      0.88021      1.44957      6.81396        -0.000305     -0.000819      0.026435
      1.43403     -4.94460      9.80119        -0.002173     -0.003257      0.001699
      1.92011     -1.17302      7.48433        -0.000536     -0.009820     -0.010057
      1.91330     -0.36579      4.87224        -0.036413      0.006021      0.000754
     -2.07060      1.07504     12.21292        -0.001298      0.003485     -0.000020
     -5.85539     -1.31158      7.24002        -0.002960      0.001374     -0.000612
     -1.77219      5.90341      7.23648        -0.002806     -0.006007      0.007816
     -0.58881     -5.67976      8.17163        -0.000107     -0.011334      0.008250
      3.69170      0.91387      6.69120        -0.005142     -0.000818     -0.002042
      4.55237      3.40707      6.98098        -0.005683      0.002241     -0.004644
     -4.61579     -1.81845      8.16459        -0.006722      0.009469      0.003331
     -1.87769     -0.24418      8.20094        -0.006086      0.005045     -0.000372
     -1.86999     -0.30330     11.36634        -0.005130      0.004685      0.000639
     -0.67840      5.04695      6.40080        -0.003933      0.008308     -0.001568
     -0.59306      1.95273      6.48953         0.006519     -0.007928      0.005692
     -0.54546      1.96748      3.33359         0.002629     -0.002573     -0.001861
      0.72896     -1.93067      8.20822        -0.004071     -0.000832     -0.004550
      0.76203     -1.93048     11.42657        -0.002721      0.003770     -0.006162
      0.87063     -5.00167      8.28731        -0.007336     -0.003689      0.004222
      2.07540      0.25152      3.40384        -0.015541     -0.000057     -0.000932
      4.91959      1.88240      6.47773        -0.008533      0.001019      0.001801
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53864526 eV

  ML energy  without entropy=     -320.53864526  ML energy(sigma->0) =     -320.53864526

      MLFF:  cpu time      0.0122: real time      0.0124
     LOOP+:  cpu time      0.0122: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.26148972 E(eV): -.32053865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      760  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35938   -12.66162   -14.43216     1.32094    -1.35160    -0.53415
  in kB     -26.60291   -25.21344   -28.73918     2.63043    -2.69149    -1.06366
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.603     -25.213     -28.739       2.630      -2.691      -1.064
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11835      0.25523      6.51358        -0.010345     -0.001055      0.001945
      0.34240     -4.05100      4.77602         0.022823     -0.000644     -0.001122
      1.17547     -2.92501      4.73891         0.063732     -0.033795     -0.006782
      0.54927     -2.02718      4.92127         0.027136      0.001944     -0.010446
     -2.32293      4.04767      8.64198         0.021651     -0.019806     -0.000224
      1.91089     -2.96388      5.56120         0.011269     -0.010923      0.002355
     -5.03960     -1.70341      9.73213        -0.003804      0.017680      0.001057
     -4.21665     -3.35824      7.82736        -0.005607      0.003056      0.013157
     -3.34844     -0.84793      7.87523        -0.001981      0.001463     -0.003723
     -1.76393      0.13125      9.79323        -0.007899      0.002995      0.000221
     -1.74018      1.36650      2.42694        -0.006576      0.004532      0.005700
     -1.73705      1.14373      7.36157        -0.004236      0.005844      0.003088
     -0.97342      1.83617      4.89960         0.018750     -0.020154      0.001847
     -0.80875      3.52072      6.93834         0.001269      0.000062     -0.012740
     -0.74789     -1.33474      7.78127        -0.000560      0.006144      0.002014
     -0.52671     -1.04276     11.89280        -0.001837      0.002471     -0.004044
     -4.37563      1.97039      9.66643        -0.006003      0.029956     -0.003032
      0.72621     -3.49242      7.67741        -0.011738     -0.002585      0.004022
      0.83612      5.58184      6.67415        -0.002804      0.003406      0.003865
      0.78673      1.13024      2.97192         0.001785      0.006522     -0.021979
      0.88783     -1.85446      9.81852         0.003518      0.004638     -0.002942
      0.88021      1.44956      6.81414        -0.000303     -0.000809      0.026398
      1.43402     -4.94462      9.80121        -0.002109     -0.003221      0.001700
      1.92010     -1.17309      7.48426        -0.000542     -0.009804     -0.010052
      1.91305     -0.36574      4.87225        -0.036538      0.005971      0.000744
     -2.07061      1.07506     12.21292        -0.001337      0.003476     -0.000022
     -5.85541     -1.31157      7.24001        -0.002968      0.001352     -0.000607
     -1.77221      5.90337      7.23654        -0.002770     -0.005962      0.007798
     -0.58881     -5.67984      8.17169        -0.000118     -0.011318      0.008381
      3.69166      0.91386      6.69119        -0.005145     -0.000841     -0.002152
      4.55233      3.40709      6.98095        -0.005714      0.002228     -0.004648
     -4.61581     -1.81841      8.16461        -0.006719      0.009432      0.003314
     -1.87772     -0.24416      8.20093        -0.006094      0.005041     -0.000381
     -1.87001     -0.30328     11.36634        -0.005141      0.004684      0.000624
     -0.67842      5.04698      6.40080        -0.003925      0.008297     -0.001573
     -0.59303      1.95270      6.48955         0.006512     -0.007922      0.005676
     -0.54545      1.96747      3.33358         0.002603     -0.002582     -0.001864
      0.72895     -1.93067      8.20820        -0.004070     -0.000825     -0.004543
      0.76202     -1.93047     11.42655        -0.002741      0.003751     -0.006157
      0.87060     -5.00168      8.28732        -0.007331     -0.003669      0.004263
      2.07534      0.25152      3.40384        -0.015564     -0.000043     -0.000907
      4.91956      1.88240      6.47774        -0.008530      0.001012      0.001770
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53881825 eV

  ML energy  without entropy=     -320.53881825  ML energy(sigma->0) =     -320.53881825

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.26335434 E(eV): -.32053882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      761  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35958   -12.66283   -14.43230     1.31962    -1.35139    -0.53467
  in kB     -26.60332   -25.21587   -28.73946     2.62779    -2.69106    -1.06471
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.603     -25.216     -28.739       2.628      -2.691      -1.065
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11831      0.25522      6.51359        -0.010377     -0.001066      0.001894
      0.34262     -4.05100      4.77600         0.022826     -0.000561     -0.001079
      1.17606     -2.92533      4.73885         0.063893     -0.033864     -0.006749
      0.55027     -2.02711      4.92089         0.027247      0.001971     -0.010441
     -2.32213      4.04694      8.64197         0.021692     -0.019864     -0.000214
      1.91131     -2.96429      5.56129         0.011310     -0.010976      0.002360
     -5.03963     -1.70328      9.73213        -0.003794      0.017634      0.001052
     -4.21669     -3.35822      7.82745        -0.005610      0.003040      0.013126
     -3.34845     -0.84792      7.87521        -0.001982      0.001449     -0.003726
     -1.76399      0.13127      9.79323        -0.007907      0.003004      0.000214
     -1.74023      1.36653      2.42698        -0.006605      0.004515      0.005723
     -1.73708      1.14377      7.36159        -0.004230      0.005833      0.003073
     -0.97329      1.83603      4.89961         0.018736     -0.020122      0.001845
     -0.80874      3.52072      6.93825         0.001257      0.000062     -0.012710
     -0.74790     -1.33469      7.78128        -0.000558      0.006146      0.002018
     -0.52672     -1.04275     11.89277        -0.001836      0.002483     -0.004048
     -4.37567      1.97059      9.66641        -0.006074      0.030143     -0.003004
      0.72613     -3.49244      7.67744        -0.011746     -0.002583      0.004025
      0.83610      5.58187      6.67418        -0.002791      0.003382      0.003846
      0.78675      1.13029      2.97176         0.001775      0.006524     -0.021971
      0.88785     -1.85443      9.81850         0.003515      0.004632     -0.002938
      0.88021      1.44956      6.81433        -0.000301     -0.000799      0.026360
      1.43400     -4.94464      9.80122        -0.002045     -0.003185      0.001702
      1.92010     -1.17316      7.48419        -0.000548     -0.009788     -0.010047
      1.91280     -0.36570      4.87225        -0.036663      0.005921      0.000735
     -2.07061      1.07508     12.21292        -0.001376      0.003467     -0.000024
     -5.85543     -1.31156      7.24001        -0.002976      0.001332     -0.000602
     -1.77223      5.90332      7.23659        -0.002734     -0.005918      0.007780
     -0.58881     -5.67992      8.17174        -0.000129     -0.011301      0.008512
      3.69163      0.91385      6.69118        -0.005148     -0.000863     -0.002262
      4.55230      3.40710      6.98091        -0.005745      0.002215     -0.004652
     -4.61584     -1.81837      8.16462        -0.006716      0.009396      0.003298
     -1.87774     -0.24414      8.20093        -0.006102      0.005037     -0.000390
     -1.87003     -0.30327     11.36634        -0.005151      0.004682      0.000609
     -0.67843      5.04702      6.40079        -0.003917      0.008285     -0.001578
     -0.59300      1.95267      6.48957         0.006505     -0.007915      0.005660
     -0.54544      1.96746      3.33358         0.002577     -0.002590     -0.001868
      0.72893     -1.93068      8.20819        -0.004069     -0.000818     -0.004536
      0.76201     -1.93045     11.42652        -0.002761      0.003733     -0.006152
      0.87057     -5.00170      8.28734        -0.007327     -0.003650      0.004304
      2.07527      0.25152      3.40383        -0.015587     -0.000029     -0.000881
      4.91953      1.88240      6.47775        -0.008526      0.001006      0.001740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53899162 eV

  ML energy  without entropy=     -320.53899162  ML energy(sigma->0) =     -320.53899162

      MLFF:  cpu time      0.0102: real time      0.0184
     LOOP+:  cpu time      0.0102: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.26521997 E(eV): -.32053899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      762  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35980   -12.66406   -14.43245     1.31829    -1.35117    -0.53519
  in kB     -26.60375   -25.21830   -28.73974     2.62516    -2.69063    -1.06574
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.604     -25.218     -28.740       2.625      -2.691      -1.066
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11827      0.25522      6.51359        -0.010409     -0.001077      0.001842
      0.34283     -4.05101      4.77599         0.022829     -0.000479     -0.001036
      1.17665     -2.92564      4.73879         0.064055     -0.033934     -0.006717
      0.55127     -2.02704      4.92050         0.027359      0.001998     -0.010436
     -2.32133      4.04621      8.64196         0.021734     -0.019923     -0.000205
      1.91172     -2.96469      5.56138         0.011351     -0.011029      0.002364
     -5.03966     -1.70316      9.73214        -0.003784      0.017588      0.001047
     -4.21673     -3.35820      7.82754        -0.005613      0.003024      0.013096
     -3.34847     -0.84791      7.87518        -0.001982      0.001436     -0.003729
     -1.76404      0.13129      9.79324        -0.007915      0.003014      0.000208
     -1.74028      1.36656      2.42701        -0.006634      0.004499      0.005746
     -1.73711      1.14381      7.36161        -0.004224      0.005822      0.003057
     -0.97316      1.83589      4.89962         0.018722     -0.020090      0.001842
     -0.80873      3.52072      6.93817         0.001244      0.000062     -0.012681
     -0.74790     -1.33465      7.78129        -0.000556      0.006148      0.002022
     -0.52673     -1.04273     11.89274        -0.001836      0.002495     -0.004053
     -4.37571      1.97080      9.66639        -0.006146      0.030331     -0.002975
      0.72605     -3.49245      7.67746        -0.011753     -0.002582      0.004029
      0.83608      5.58189      6.67421        -0.002779      0.003358      0.003828
      0.78676      1.13033      2.97161         0.001765      0.006527     -0.021964
      0.88788     -1.85439      9.81848         0.003511      0.004626     -0.002935
      0.88020      1.44955      6.81451        -0.000300     -0.000789      0.026324
      1.43398     -4.94467      9.80123        -0.001982     -0.003149      0.001703
      1.92010     -1.17323      7.48412        -0.000553     -0.009772     -0.010042
      1.91255     -0.36566      4.87226        -0.036789      0.005871      0.000725
     -2.07062      1.07511     12.21292        -0.001415      0.003458     -0.000027
     -5.85545     -1.31155      7.24000        -0.002984      0.001311     -0.000598
     -1.77225      5.90328      7.23665        -0.002699     -0.005874      0.007763
     -0.58881     -5.68000      8.17180        -0.000141     -0.011286      0.008643
      3.69159      0.91385      6.69116        -0.005151     -0.000885     -0.002372
      4.55226      3.40712      6.98088        -0.005776      0.002201     -0.004656
     -4.61587     -1.81834      8.16463        -0.006713      0.009359      0.003281
     -1.87776     -0.24412      8.20093        -0.006110      0.005032     -0.000399
     -1.87005     -0.30325     11.36635        -0.005161      0.004681      0.000594
     -0.67845      5.04705      6.40078        -0.003909      0.008274     -0.001583
     -0.59298      1.95264      6.48959         0.006497     -0.007909      0.005644
     -0.54543      1.96745      3.33357         0.002551     -0.002598     -0.001871
      0.72892     -1.93068      8.20817        -0.004068     -0.000812     -0.004529
      0.76200     -1.93044     11.42650        -0.002781      0.003715     -0.006148
      0.87054     -5.00171      8.28736        -0.007322     -0.003631      0.004345
      2.07521      0.25152      3.40383        -0.015610     -0.000015     -0.000856
      4.91949      1.88241      6.47775        -0.008523      0.001000      0.001709
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53916538 eV

  ML energy  without entropy=     -320.53916538  ML energy(sigma->0) =     -320.53916538

      MLFF:  cpu time      0.0115: real time      0.0124
     LOOP+:  cpu time      0.0115: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.26708661 E(eV): -.32053917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      763  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36002   -12.66528   -14.43260     1.31697    -1.35096    -0.53570
  in kB     -26.60420   -25.22074   -28.74004     2.62251    -2.69020    -1.06676
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.85 kB
  Total+kin.   -26.604     -25.221     -28.740       2.622      -2.690      -1.067
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11822      0.25522      6.51360        -0.010441     -0.001088      0.001791
      0.34304     -4.05102      4.77598         0.022832     -0.000396     -0.000993
      1.17724     -2.92595      4.73872         0.064218     -0.034005     -0.006685
      0.55228     -2.02697      4.92011         0.027472      0.002026     -0.010432
     -2.32053      4.04548      8.64195         0.021776     -0.019983     -0.000196
      1.91214     -2.96509      5.56147         0.011393     -0.011083      0.002368
     -5.03968     -1.70304      9.73215        -0.003774      0.017542      0.001042
     -4.21677     -3.35818      7.82763        -0.005617      0.003008      0.013065
     -3.34848     -0.84790      7.87515        -0.001983      0.001422     -0.003731
     -1.76410      0.13131      9.79324        -0.007922      0.003023      0.000201
     -1.74032      1.36659      2.42705        -0.006663      0.004483      0.005769
     -1.73714      1.14385      7.36164        -0.004218      0.005810      0.003040
     -0.97303      1.83575      4.89963         0.018709     -0.020057      0.001840
     -0.80872      3.52073      6.93808         0.001231      0.000062     -0.012651
     -0.74791     -1.33461      7.78131        -0.000554      0.006150      0.002025
     -0.52674     -1.04271     11.89271        -0.001836      0.002507     -0.004057
     -4.37575      1.97101      9.66637        -0.006219      0.030520     -0.002946
      0.72596     -3.49247      7.67749        -0.011760     -0.002580      0.004032
      0.83606      5.58191      6.67424        -0.002767      0.003333      0.003810
      0.78677      1.13038      2.97146         0.001755      0.006530     -0.021956
      0.88790     -1.85436      9.81846         0.003508      0.004620     -0.002931
      0.88020      1.44954      6.81469        -0.000298     -0.000778      0.026287
      1.43397     -4.94469      9.80124        -0.001919     -0.003113      0.001705
      1.92009     -1.17329      7.48405        -0.000559     -0.009756     -0.010037
      1.91229     -0.36562      4.87226        -0.036916      0.005822      0.000715
     -2.07063      1.07513     12.21292        -0.001454      0.003449     -0.000029
     -5.85547     -1.31154      7.24000        -0.002992      0.001290     -0.000593
     -1.77227      5.90324      7.23670        -0.002663     -0.005830      0.007746
     -0.58881     -5.68008      8.17186        -0.000152     -0.011270      0.008774
      3.69156      0.91384      6.69115        -0.005154     -0.000906     -0.002482
      4.55222      3.40714      6.98085        -0.005806      0.002189     -0.004660
     -4.61589     -1.81830      8.16465        -0.006710      0.009323      0.003265
     -1.87779     -0.24410      8.20093        -0.006118      0.005028     -0.000408
     -1.87007     -0.30323     11.36635        -0.005172      0.004680      0.000579
     -0.67846      5.04708      6.40078        -0.003902      0.008262     -0.001588
     -0.59295      1.95261      6.48962         0.006490     -0.007902      0.005628
     -0.54542      1.96743      3.33356         0.002525     -0.002606     -0.001875
      0.72890     -1.93068      8.20815        -0.004067     -0.000805     -0.004522
      0.76199     -1.93042     11.42648        -0.002801      0.003697     -0.006143
      0.87051     -5.00173      8.28737        -0.007318     -0.003612      0.004385
      2.07515      0.25152      3.40382        -0.015633     -0.000002     -0.000831
      4.91946      1.88241      6.47776        -0.008520      0.000994      0.001679
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53933954 eV

  ML energy  without entropy=     -320.53933954  ML energy(sigma->0) =     -320.53933954

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.26895429 E(eV): -.32053934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      764  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36026   -12.66651   -14.43275     1.31564    -1.35074    -0.53621
  in kB     -26.60467   -25.22319   -28.74034     2.61987    -2.68977    -1.06777
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.604     -25.223     -28.740       2.620      -2.690      -1.068
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11818      0.25521      6.51361        -0.010473     -0.001098      0.001740
      0.34325     -4.05102      4.77597         0.022835     -0.000314     -0.000950
      1.17783     -2.92626      4.73866         0.064381     -0.034077     -0.006654
      0.55328     -2.02689      4.91973         0.027585      0.002053     -0.010428
     -2.31973      4.04474      8.64195         0.021818     -0.020043     -0.000187
      1.91256     -2.96550      5.56155         0.011434     -0.011136      0.002372
     -5.03971     -1.70292      9.73215        -0.003764      0.017496      0.001038
     -4.21681     -3.35816      7.82772        -0.005620      0.002993      0.013034
     -3.34849     -0.84789      7.87513        -0.001984      0.001409     -0.003734
     -1.76415      0.13134      9.79324        -0.007930      0.003033      0.000195
     -1.74037      1.36662      2.42709        -0.006692      0.004467      0.005792
     -1.73717      1.14389      7.36166        -0.004211      0.005799      0.003024
     -0.97290      1.83561      4.89965         0.018696     -0.020025      0.001837
     -0.80871      3.52073      6.93799         0.001217      0.000062     -0.012622
     -0.74791     -1.33457      7.78132        -0.000552      0.006151      0.002029
     -0.52676     -1.04269     11.89268        -0.001836      0.002519     -0.004061
     -4.37579      1.97122      9.66635        -0.006292      0.030708     -0.002917
      0.72588     -3.49249      7.67752        -0.011768     -0.002578      0.004036
      0.83604      5.58194      6.67426        -0.002754      0.003309      0.003792
      0.78678      1.13042      2.97131         0.001746      0.006532     -0.021950
      0.88793     -1.85433      9.81844         0.003506      0.004614     -0.002928
      0.88020      1.44954      6.81488        -0.000296     -0.000766      0.026251
      1.43396     -4.94471      9.80125        -0.001856     -0.003078      0.001706
      1.92009     -1.17336      7.48398        -0.000566     -0.009740     -0.010032
      1.91204     -0.36558      4.87227        -0.037044      0.005772      0.000706
     -2.07064      1.07516     12.21292        -0.001493      0.003440     -0.000031
     -5.85549     -1.31153      7.24000        -0.003000      0.001270     -0.000588
     -1.77228      5.90320      7.23675        -0.002628     -0.005786      0.007729
     -0.58881     -5.68015      8.17192        -0.000164     -0.011254      0.008905
      3.69152      0.91384      6.69113        -0.005157     -0.000928     -0.002592
      4.55218      3.40715      6.98082        -0.005837      0.002176     -0.004664
     -4.61592     -1.81826      8.16466        -0.006707      0.009288      0.003249
     -1.87781     -0.24408      8.20093        -0.006126      0.005023     -0.000416
     -1.87009     -0.30321     11.36635        -0.005182      0.004678      0.000563
     -0.67848      5.04711      6.40077        -0.003895      0.008250     -0.001593
     -0.59293      1.95258      6.48964         0.006483     -0.007896      0.005612
     -0.54541      1.96742      3.33355         0.002499     -0.002613     -0.001879
      0.72888     -1.93069      8.20813        -0.004066     -0.000798     -0.004516
      0.76198     -1.93041     11.42645        -0.002820      0.003679     -0.006139
      0.87048     -5.00174      8.28739        -0.007314     -0.003593      0.004426
      2.07509      0.25152      3.40382        -0.015657      0.000012     -0.000806
      4.91943      1.88242      6.47777        -0.008517      0.000987      0.001649
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53951409 eV

  ML energy  without entropy=     -320.53951409  ML energy(sigma->0) =     -320.53951409

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.27082301 E(eV): -.32053951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      765  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36050   -12.66774   -14.43291     1.31431    -1.35053    -0.53671
  in kB     -26.60515   -25.22564   -28.74066     2.61721    -2.68935    -1.06877
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.605     -25.226     -28.741       2.617      -2.689      -1.069
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11814      0.25521      6.51362        -0.010506     -0.001108      0.001689
      0.34346     -4.05103      4.77596         0.022837     -0.000231     -0.000907
      1.17842     -2.92657      4.73860         0.064546     -0.034149     -0.006623
      0.55429     -2.02682      4.91934         0.027699      0.002081     -0.010424
     -2.31893      4.04401      8.64194         0.021861     -0.020104     -0.000178
      1.91298     -2.96590      5.56164         0.011475     -0.011191      0.002377
     -5.03973     -1.70280      9.73216        -0.003754      0.017450      0.001033
     -4.21685     -3.35814      7.82781        -0.005623      0.002977      0.013003
     -3.34851     -0.84788      7.87510        -0.001986      0.001396     -0.003736
     -1.76420      0.13136      9.79324        -0.007937      0.003042      0.000189
     -1.74041      1.36665      2.42713        -0.006721      0.004451      0.005814
     -1.73720      1.14393      7.36168        -0.004205      0.005787      0.003008
     -0.97277      1.83547      4.89966         0.018683     -0.019993      0.001835
     -0.80870      3.52073      6.93790         0.001204      0.000062     -0.012592
     -0.74791     -1.33452      7.78134        -0.000550      0.006152      0.002033
     -0.52677     -1.04268     11.89266        -0.001836      0.002531     -0.004065
     -4.37584      1.97143      9.66633        -0.006365      0.030898     -0.002887
      0.72580     -3.49251      7.67755        -0.011775     -0.002576      0.004040
      0.83602      5.58196      6.67429        -0.002742      0.003285      0.003774
      0.78680      1.13047      2.97116         0.001736      0.006535     -0.021943
      0.88795     -1.85430      9.81842         0.003503      0.004609     -0.002924
      0.88020      1.44953      6.81506        -0.000294     -0.000755      0.026216
      1.43394     -4.94473      9.80127        -0.001793     -0.003042      0.001707
      1.92008     -1.17343      7.48391        -0.000572     -0.009723     -0.010028
      1.91179     -0.36554      4.87227        -0.037173      0.005723      0.000696
     -2.07065      1.07518     12.21292        -0.001533      0.003431     -0.000034
     -5.85551     -1.31153      7.23999        -0.003007      0.001250     -0.000583
     -1.77230      5.90316      7.23681        -0.002593     -0.005742      0.007712
     -0.58881     -5.68023      8.17198        -0.000175     -0.011239      0.009036
      3.69148      0.91383      6.69112        -0.005161     -0.000950     -0.002701
      4.55214      3.40717      6.98079        -0.005867      0.002163     -0.004669
     -4.61595     -1.81823      8.16467        -0.006704      0.009252      0.003233
     -1.87784     -0.24406      8.20093        -0.006134      0.005018     -0.000425
     -1.87011     -0.30319     11.36635        -0.005193      0.004677      0.000548
     -0.67849      5.04715      6.40076        -0.003888      0.008239     -0.001597
     -0.59290      1.95255      6.48966         0.006477     -0.007889      0.005596
     -0.54540      1.96741      3.33355         0.002474     -0.002621     -0.001883
      0.72887     -1.93069      8.20811        -0.004064     -0.000791     -0.004509
      0.76197     -1.93039     11.42643        -0.002839      0.003661     -0.006134
      0.87046     -5.00175      8.28741        -0.007309     -0.003575      0.004466
      2.07503      0.25152      3.40382        -0.015681      0.000027     -0.000781
      4.91939      1.88242      6.47777        -0.008513      0.000981      0.001618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53968905 eV

  ML energy  without entropy=     -320.53968905  ML energy(sigma->0) =     -320.53968905

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.27269278 E(eV): -.32053969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      766  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36076   -12.66898   -14.43307     1.31297    -1.35031    -0.53721
  in kB     -26.60566   -25.22810   -28.74098     2.61456    -2.68892    -1.06976
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.605     -25.228     -28.741       2.614      -2.689      -1.070
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11810      0.25520      6.51362        -0.010539     -0.001117      0.001638
      0.34367     -4.05103      4.77595         0.022840     -0.000148     -0.000864
      1.17901     -2.92689      4.73854         0.064711     -0.034223     -0.006593
      0.55530     -2.02674      4.91896         0.027814      0.002109     -0.010421
     -2.31813      4.04328      8.64193         0.021904     -0.020165     -0.000169
      1.91339     -2.96631      5.56173         0.011517     -0.011245      0.002381
     -5.03976     -1.70267      9.73217        -0.003745      0.017404      0.001029
     -4.21688     -3.35812      7.82790        -0.005626      0.002962      0.012973
     -3.34852     -0.84787      7.87508        -0.001987      0.001384     -0.003738
     -1.76426      0.13138      9.79324        -0.007945      0.003052      0.000182
     -1.74046      1.36669      2.42717        -0.006750      0.004435      0.005837
     -1.73723      1.14397      7.36170        -0.004198      0.005776      0.002992
     -0.97264      1.83533      4.89967         0.018671     -0.019961      0.001832
     -0.80869      3.52073      6.93782         0.001190      0.000062     -0.012562
     -0.74792     -1.33448      7.78135        -0.000548      0.006153      0.002037
     -0.52678     -1.04266     11.89263        -0.001836      0.002543     -0.004070
     -4.37588      1.97164      9.66631        -0.006439      0.031088     -0.002857
      0.72572     -3.49253      7.67757        -0.011782     -0.002574      0.004043
      0.83600      5.58198      6.67431        -0.002730      0.003260      0.003756
      0.78681      1.13051      2.97100         0.001726      0.006539     -0.021937
      0.88798     -1.85427      9.81840         0.003500      0.004603     -0.002921
      0.88020      1.44953      6.81524        -0.000292     -0.000743      0.026181
      1.43393     -4.94475      9.80128        -0.001730     -0.003007      0.001709
      1.92008     -1.17350      7.48384        -0.000578     -0.009707     -0.010023
      1.91153     -0.36550      4.87228        -0.037303      0.005675      0.000687
     -2.07066      1.07520     12.21292        -0.001572      0.003421     -0.000036
     -5.85553     -1.31152      7.23999        -0.003015      0.001230     -0.000578
     -1.77232      5.90312      7.23686        -0.002557     -0.005699      0.007696
     -0.58881     -5.68031      8.17204        -0.000187     -0.011223      0.009167
      3.69145      0.91382      6.69110        -0.005164     -0.000971     -0.002811
      4.55210      3.40718      6.98075        -0.005897      0.002150     -0.004673
     -4.61597     -1.81819      8.16469        -0.006702      0.009217      0.003217
     -1.87786     -0.24404      8.20093        -0.006142      0.005013     -0.000434
     -1.87013     -0.30317     11.36636        -0.005203      0.004675      0.000533
     -0.67851      5.04718      6.40076        -0.003881      0.008227     -0.001601
     -0.59288      1.95252      6.48968         0.006470     -0.007883      0.005580
     -0.54539      1.96740      3.33354         0.002449     -0.002628     -0.001887
      0.72885     -1.93069      8.20810        -0.004063     -0.000785     -0.004502
      0.76195     -1.93038     11.42640        -0.002859      0.003644     -0.006130
      0.87043     -5.00177      8.28743        -0.007305     -0.003556      0.004506
      2.07497      0.25152      3.40381        -0.015706      0.000041     -0.000757
      4.91936      1.88242      6.47778        -0.008510      0.000975      0.001588
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.53986442 eV

  ML energy  without entropy=     -320.53986442  ML energy(sigma->0) =     -320.53986442

      MLFF:  cpu time      0.0102: real time      0.0155
     LOOP+:  cpu time      0.0102: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.27456360 E(eV): -.32053986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      767  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36102   -12.67022   -14.43323     1.31164    -1.35010    -0.53770
  in kB     -26.60619   -25.23057   -28.74131     2.61190    -2.68849    -1.07074
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.606     -25.230     -28.741       2.612      -2.688      -1.071
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11805      0.25520      6.51363        -0.010571     -0.001126      0.001588
      0.34388     -4.05103      4.77595         0.022842     -0.000064     -0.000821
      1.17959     -2.92720      4.73848         0.064878     -0.034298     -0.006564
      0.55631     -2.02667      4.91858         0.027930      0.002136     -0.010418
     -2.31733      4.04254      8.64192         0.021947     -0.020227     -0.000161
      1.91381     -2.96672      5.56181         0.011558     -0.011300      0.002385
     -5.03979     -1.70255      9.73218        -0.003735      0.017358      0.001025
     -4.21692     -3.35809      7.82799        -0.005629      0.002947      0.012942
     -3.34853     -0.84786      7.87505        -0.001988      0.001371     -0.003740
     -1.76431      0.13140      9.79324        -0.007952      0.003061      0.000176
     -1.74050      1.36672      2.42721        -0.006778      0.004419      0.005860
     -1.73726      1.14401      7.36172        -0.004192      0.005764      0.002975
     -0.97251      1.83519      4.89968         0.018660     -0.019929      0.001829
     -0.80869      3.52073      6.93773         0.001176      0.000061     -0.012532
     -0.74792     -1.33444      7.78136        -0.000546      0.006154      0.002041
     -0.52679     -1.04264     11.89260        -0.001836      0.002555     -0.004074
     -4.37592      1.97185      9.66629        -0.006513      0.031278     -0.002827
      0.72564     -3.49254      7.67760        -0.011788     -0.002572      0.004047
      0.83598      5.58201      6.67434        -0.002718      0.003235      0.003738
      0.78682      1.13056      2.97085         0.001717      0.006542     -0.021931
      0.88800     -1.85423      9.81838         0.003497      0.004597     -0.002917
      0.88019      1.44952      6.81542        -0.000289     -0.000731      0.026146
      1.43392     -4.94477      9.80129        -0.001668     -0.002972      0.001710
      1.92008     -1.17356      7.48378        -0.000585     -0.009690     -0.010019
      1.91128     -0.36546      4.87228        -0.037433      0.005626      0.000677
     -2.07067      1.07523     12.21292        -0.001612      0.003412     -0.000039
     -5.85555     -1.31151      7.23998        -0.003023      0.001210     -0.000573
     -1.77234      5.90308      7.23691        -0.002522     -0.005656      0.007680
     -0.58881     -5.68039      8.17210        -0.000198     -0.011208      0.009298
      3.69141      0.91382      6.69108        -0.005167     -0.000992     -0.002920
      4.55206      3.40720      6.98072        -0.005927      0.002138     -0.004677
     -4.61600     -1.81815      8.16470        -0.006700      0.009182      0.003201
     -1.87788     -0.24402      8.20092        -0.006150      0.005008     -0.000442
     -1.87015     -0.30315     11.36636        -0.005214      0.004673      0.000518
     -0.67852      5.04721      6.40075        -0.003874      0.008215     -0.001605
     -0.59285      1.95248      6.48970         0.006463     -0.007876      0.005565
     -0.54538      1.96739      3.33353         0.002423     -0.002635     -0.001891
      0.72884     -1.93070      8.20808        -0.004062     -0.000778     -0.004496
      0.76194     -1.93036     11.42638        -0.002878      0.003627     -0.006126
      0.87040     -5.00178      8.28744        -0.007301     -0.003537      0.004547
      2.07491      0.25152      3.40381        -0.015730      0.000055     -0.000732
      4.91932      1.88243      6.47779        -0.008507      0.000969      0.001558
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54004021 eV

  ML energy  without entropy=     -320.54004021  ML energy(sigma->0) =     -320.54004021

      MLFF:  cpu time      0.0115: real time      0.0124
     LOOP+:  cpu time      0.0115: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.27643550 E(eV): -.32054004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      768  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36130   -12.67146   -14.43340     1.31030    -1.34988    -0.53818
  in kB     -26.60674   -25.23305   -28.74165     2.60923    -2.68806    -1.07170
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.607     -25.233     -28.742       2.609      -2.688      -1.072
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11801      0.25519      6.51364        -0.010605     -0.001135      0.001537
      0.34408     -4.05103      4.77594         0.022844      0.000019     -0.000778
      1.18018     -2.92751      4.73842         0.065045     -0.034373     -0.006535
      0.55732     -2.02659      4.91820         0.028046      0.002164     -0.010415
     -2.31653      4.04181      8.64192         0.021991     -0.020290     -0.000152
      1.91423     -2.96713      5.56190         0.011600     -0.011355      0.002389
     -5.03981     -1.70244      9.73218        -0.003726      0.017312      0.001020
     -4.21696     -3.35807      7.82808        -0.005632      0.002932      0.012912
     -3.34855     -0.84785      7.87503        -0.001990      0.001358     -0.003742
     -1.76437      0.13142      9.79324        -0.007960      0.003070      0.000170
     -1.74055      1.36675      2.42725        -0.006807      0.004404      0.005883
     -1.73729      1.14405      7.36174        -0.004185      0.005752      0.002959
     -0.97239      1.83506      4.89970         0.018648     -0.019897      0.001827
     -0.80868      3.52073      6.93764         0.001161      0.000061     -0.012501
     -0.74792     -1.33440      7.78138        -0.000545      0.006155      0.002045
     -0.52681     -1.04263     11.89257        -0.001836      0.002567     -0.004078
     -4.37597      1.97206      9.66627        -0.006588      0.031469     -0.002796
      0.72556     -3.49256      7.67763        -0.011795     -0.002570      0.004051
      0.83596      5.58203      6.67437        -0.002706      0.003211      0.003720
      0.78683      1.13060      2.97070         0.001707      0.006546     -0.021926
      0.88802     -1.85420      9.81836         0.003495      0.004592     -0.002914
      0.88019      1.44952      6.81560        -0.000287     -0.000718      0.026111
      1.43390     -4.94479      9.80130        -0.001606     -0.002937      0.001711
      1.92007     -1.17363      7.48371        -0.000591     -0.009674     -0.010015
      1.91102     -0.36542      4.87229        -0.037564      0.005578      0.000668
     -2.07068      1.07525     12.21292        -0.001651      0.003402     -0.000042
     -5.85557     -1.31150      7.23998        -0.003031      0.001190     -0.000568
     -1.77236      5.90304      7.23697        -0.002487     -0.005613      0.007664
     -0.58881     -5.68046      8.17216        -0.000210     -0.011193      0.009429
      3.69138      0.91381      6.69106        -0.005171     -0.001013     -0.003029
      4.55202      3.40721      6.98069        -0.005957      0.002125     -0.004682
     -4.61603     -1.81812      8.16471        -0.006698      0.009147      0.003186
     -1.87791     -0.24400      8.20092        -0.006158      0.005003     -0.000451
     -1.87017     -0.30314     11.36636        -0.005225      0.004671      0.000502
     -0.67854      5.04724      6.40075        -0.003868      0.008203     -0.001609
     -0.59282      1.95245      6.48973         0.006457     -0.007870      0.005549
     -0.54537      1.96738      3.33352         0.002398     -0.002642     -0.001896
      0.72882     -1.93070      8.20806        -0.004061     -0.000771     -0.004490
      0.76193     -1.93035     11.42635        -0.002897      0.003610     -0.006122
      0.87037     -5.00180      8.28746        -0.007297     -0.003519      0.004587
      2.07484      0.25152      3.40381        -0.015755      0.000070     -0.000707
      4.91929      1.88243      6.47779        -0.008504      0.000963      0.001527
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54021641 eV

  ML energy  without entropy=     -320.54021641  ML energy(sigma->0) =     -320.54021641

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.27830847 E(eV): -.32054022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      769  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36158   -12.67271   -14.43358     1.30896    -1.34966    -0.53867
  in kB     -26.60730   -25.23553   -28.74199     2.60656    -2.68762    -1.07266
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.607     -25.235     -28.742       2.606      -2.688      -1.073
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11797      0.25519      6.51365        -0.010638     -0.001144      0.001487
      0.34429     -4.05104      4.77593         0.022846      0.000103     -0.000736
      1.18077     -2.92782      4.73836         0.065213     -0.034450     -0.006507
      0.55833     -2.02652      4.91782         0.028163      0.002193     -0.010413
     -2.31573      4.04107      8.64191         0.022035     -0.020354     -0.000144
      1.91465     -2.96754      5.56199         0.011642     -0.011411      0.002393
     -5.03984     -1.70232      9.73219        -0.003717      0.017266      0.001016
     -4.21700     -3.35805      7.82817        -0.005636      0.002917      0.012882
     -3.34856     -0.84784      7.87500        -0.001991      0.001346     -0.003743
     -1.76442      0.13144      9.79325        -0.007967      0.003079      0.000163
     -1.74060      1.36678      2.42729        -0.006836      0.004388      0.005906
     -1.73732      1.14409      7.36176        -0.004179      0.005740      0.002942
     -0.97226      1.83492      4.89971         0.018637     -0.019866      0.001824
     -0.80867      3.52073      6.93756         0.001146      0.000061     -0.012471
     -0.74793     -1.33435      7.78139        -0.000543      0.006156      0.002049
     -0.52682     -1.04261     11.89254        -0.001836      0.002579     -0.004083
     -4.37601      1.97227      9.66625        -0.006663      0.031660     -0.002765
      0.72548     -3.49258      7.67766        -0.011802     -0.002569      0.004055
      0.83594      5.58205      6.67439        -0.002694      0.003186      0.003702
      0.78684      1.13065      2.97055         0.001698      0.006550     -0.021921
      0.88805     -1.85417      9.81834         0.003492      0.004586     -0.002911
      0.88019      1.44951      6.81578        -0.000284     -0.000706      0.026077
      1.43389     -4.94482      9.80131        -0.001544     -0.002903      0.001713
      1.92007     -1.17370      7.48364        -0.000598     -0.009657     -0.010010
      1.91077     -0.36538      4.87229        -0.037696      0.005529      0.000658
     -2.07069      1.07527     12.21292        -0.001691      0.003392     -0.000044
     -5.85559     -1.31149      7.23998        -0.003039      0.001171     -0.000563
     -1.77238      5.90300      7.23702        -0.002452     -0.005570      0.007648
     -0.58881     -5.68054      8.17222        -0.000222     -0.011178      0.009561
      3.69134      0.91381      6.69105        -0.005175     -0.001035     -0.003138
      4.55198      3.40723      6.98066        -0.005986      0.002113     -0.004686
     -4.61605     -1.81808      8.16472        -0.006696      0.009113      0.003171
     -1.87793     -0.24398      8.20092        -0.006166      0.004998     -0.000460
     -1.87019     -0.30312     11.36636        -0.005236      0.004668      0.000487
     -0.67855      5.04727      6.40074        -0.003861      0.008191     -0.001613
     -0.59280      1.95242      6.48975         0.006451     -0.007864      0.005534
     -0.54536      1.96737      3.33352         0.002373     -0.002649     -0.001900
      0.72880     -1.93070      8.20804        -0.004060     -0.000764     -0.004484
      0.76192     -1.93034     11.42633        -0.002916      0.003593     -0.006118
      0.87034     -5.00181      8.28748        -0.007294     -0.003501      0.004627
      2.07478      0.25152      3.40380        -0.015780      0.000084     -0.000683
      4.91926      1.88244      6.47780        -0.008501      0.000958      0.001497
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54039305 eV

  ML energy  without entropy=     -320.54039305  ML energy(sigma->0) =     -320.54039305

      MLFF:  cpu time      0.0104: real time      0.0160
     LOOP+:  cpu time      0.0104: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.28018254 E(eV): -.32054039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      770  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36188   -12.67396   -14.43375     1.30761    -1.34945    -0.53914
  in kB     -26.60789   -25.23802   -28.74235     2.60388    -2.68719    -1.07361
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.608     -25.238     -28.742       2.604      -2.687      -1.074
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11792      0.25518      6.51365        -0.010671     -0.001152      0.001437
      0.34450     -4.05104      4.77592         0.022848      0.000186     -0.000693
      1.18136     -2.92813      4.73830         0.065382     -0.034527     -0.006480
      0.55935     -2.02644      4.91744         0.028281      0.002221     -0.010411
     -2.31493      4.04034      8.64191         0.022079     -0.020418     -0.000136
      1.91507     -2.96795      5.56207         0.011684     -0.011467      0.002397
     -5.03986     -1.70220      9.73220        -0.003708      0.017220      0.001012
     -4.21704     -3.35803      7.82826        -0.005639      0.002902      0.012852
     -3.34857     -0.84783      7.87498        -0.001993      0.001334     -0.003745
     -1.76448      0.13146      9.79325        -0.007974      0.003088      0.000157
     -1.74064      1.36681      2.42733        -0.006865      0.004373      0.005929
     -1.73735      1.14413      7.36178        -0.004172      0.005728      0.002926
     -0.97213      1.83478      4.89972         0.018627     -0.019834      0.001822
     -0.80866      3.52073      6.93747         0.001131      0.000060     -0.012440
     -0.74793     -1.33431      7.78141        -0.000542      0.006156      0.002053
     -0.52683     -1.04259     11.89252        -0.001836      0.002590     -0.004087
     -4.37605      1.97249      9.66623        -0.006738      0.031852     -0.002734
      0.72540     -3.49260      7.67769        -0.011808     -0.002567      0.004059
      0.83593      5.58207      6.67442        -0.002683      0.003162      0.003684
      0.78686      1.13069      2.97040         0.001688      0.006554     -0.021917
      0.88807     -1.85414      9.81832         0.003490      0.004581     -0.002907
      0.88019      1.44951      6.81596        -0.000282     -0.000692      0.026044
      1.43388     -4.94484      9.80132        -0.001482     -0.002868      0.001714
      1.92006     -1.17376      7.48357        -0.000604     -0.009640     -0.010006
      1.91051     -0.36534      4.87230        -0.037829      0.005481      0.000649
     -2.07070      1.07530     12.21292        -0.001731      0.003383     -0.000047
     -5.85561     -1.31148      7.23997        -0.003047      0.001151     -0.000558
     -1.77239      5.90296      7.23707        -0.002417     -0.005528      0.007633
     -0.58882     -5.68062      8.17229        -0.000234     -0.011163      0.009692
      3.69131      0.91380      6.69103        -0.005179     -0.001055     -0.003247
      4.55194      3.40724      6.98063        -0.006016      0.002100     -0.004691
     -4.61608     -1.81804      8.16474        -0.006694      0.009079      0.003156
     -1.87796     -0.24396      8.20092        -0.006174      0.004993     -0.000468
     -1.87021     -0.30310     11.36636        -0.005246      0.004666      0.000472
     -0.67857      5.04731      6.40073        -0.003855      0.008179     -0.001616
     -0.59277      1.95239      6.48977         0.006445     -0.007858      0.005518
     -0.54535      1.96736      3.33351         0.002349     -0.002655     -0.001905
      0.72879     -1.93071      8.20803        -0.004059     -0.000758     -0.004477
      0.76191     -1.93032     11.42631        -0.002935      0.003576     -0.006114
      0.87031     -5.00182      8.28750        -0.007290     -0.003483      0.004667
      2.07472      0.25152      3.40380        -0.015806      0.000099     -0.000659
      4.91923      1.88244      6.47780        -0.008498      0.000952      0.001467
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54057012 eV

  ML energy  without entropy=     -320.54057012  ML energy(sigma->0) =     -320.54057012

      MLFF:  cpu time      0.0101: real time      0.0227
     LOOP+:  cpu time      0.0101: real time      0.0227

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.28205770 E(eV): -.32054057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      771  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36217   -12.67518   -14.43393     1.30629    -1.34924    -0.53961
  in kB     -26.60847   -25.24045   -28.74271     2.60124    -2.68678    -1.07455
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.608     -25.240     -28.743       2.601      -2.687      -1.075
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11788      0.25518      6.51366        -0.010705     -0.001160      0.001387
      0.34471     -4.05104      4.77592         0.022850      0.000270     -0.000651
      1.18195     -2.92844      4.73824         0.065553     -0.034605     -0.006453
      0.56037     -2.02636      4.91706         0.028400      0.002249     -0.010410
     -2.31413      4.03960      8.64190         0.022124     -0.020483     -0.000127
      1.91549     -2.96836      5.56216         0.011726     -0.011524      0.002401
     -5.03989     -1.70208      9.73220        -0.003699      0.017175      0.001009
     -4.21708     -3.35801      7.82835        -0.005642      0.002888      0.012822
     -3.34859     -0.84782      7.87495        -0.001995      0.001322     -0.003746
     -1.76453      0.13148      9.79325        -0.007982      0.003098      0.000150
     -1.74069      1.36684      2.42737        -0.006893      0.004357      0.005952
     -1.73737      1.14417      7.36180        -0.004165      0.005715      0.002909
     -0.97200      1.83465      4.89973         0.018617     -0.019802      0.001819
     -0.80865      3.52073      6.93739         0.001116      0.000060     -0.012410
     -0.74794     -1.33427      7.78142        -0.000541      0.006156      0.002057
     -0.52685     -1.04257     11.89249        -0.001835      0.002602     -0.004091
     -4.37610      1.97270      9.66621        -0.006814      0.032044     -0.002703
      0.72532     -3.49261      7.67771        -0.011815     -0.002565      0.004063
      0.83591      5.58209      6.67444        -0.002671      0.003137      0.003666
      0.78687      1.13074      2.97025         0.001679      0.006558     -0.021913
      0.88810     -1.85411      9.81830         0.003488      0.004576     -0.002904
      0.88019      1.44950      6.81613        -0.000279     -0.000679      0.026010
      1.43387     -4.94486      9.80134        -0.001420     -0.002834      0.001715
      1.92006     -1.17383      7.48350        -0.000611     -0.009623     -0.010002
      1.91026     -0.36530      4.87230        -0.037963      0.005434      0.000640
     -2.07072      1.07532     12.21292        -0.001770      0.003373     -0.000050
     -5.85563     -1.31147      7.23997        -0.003055      0.001132     -0.000553
     -1.77241      5.90292      7.23712        -0.002382     -0.005485      0.007618
     -0.58882     -5.68069      8.17235        -0.000249     -0.011153      0.009824
      3.69127      0.91379      6.69100        -0.005179     -0.001072     -0.003357
      4.55190      3.40725      6.98059        -0.006045      0.002088     -0.004695
     -4.61610     -1.81801      8.16475        -0.006692      0.009044      0.003141
     -1.87798     -0.24395      8.20092        -0.006182      0.004987     -0.000477
     -1.87023     -0.30308     11.36637        -0.005257      0.004663      0.000456
     -0.67858      5.04734      6.40073        -0.003849      0.008167     -0.001619
     -0.59275      1.95236      6.48979         0.006439     -0.007852      0.005503
     -0.54535      1.96735      3.33350         0.002324     -0.002662     -0.001910
      0.72877     -1.93071      8.20801        -0.004058     -0.000751     -0.004471
      0.76190     -1.93031     11.42628        -0.002953      0.003559     -0.006110
      0.87028     -5.00184      8.28751        -0.007286     -0.003464      0.004707
      2.07466      0.25152      3.40380        -0.015831      0.000114     -0.000635
      4.91919      1.88244      6.47781        -0.008495      0.000946      0.001437
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54074763 eV

  ML energy  without entropy=     -320.54074763  ML energy(sigma->0) =     -320.54074763

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.28393398 E(eV): -.32054075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      772  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36248   -12.67644   -14.43412     1.30494    -1.34902    -0.54008
  in kB     -26.60909   -25.24295   -28.74308     2.59856    -2.68634    -1.07547
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.86 kB
  Total+kin.   -26.609     -25.243     -28.743       2.598      -2.686      -1.075
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11784      0.25517      6.51366        -0.010738     -0.001168      0.001338
      0.34491     -4.05104      4.77591         0.022852      0.000354     -0.000609
      1.18254     -2.92876      4.73818         0.065724     -0.034685     -0.006426
      0.56139     -2.02628      4.91668         0.028519      0.002278     -0.010409
     -2.31334      4.03886      8.64189         0.022169     -0.020549     -0.000119
      1.91592     -2.96877      5.56225         0.011769     -0.011581      0.002405
     -5.03991     -1.70196      9.73221        -0.003690      0.017129      0.001005
     -4.21711     -3.35799      7.82844        -0.005645      0.002873      0.012792
     -3.34860     -0.84781      7.87492        -0.001997      0.001310     -0.003747
     -1.76459      0.13150      9.79325        -0.007989      0.003107      0.000144
     -1.74074      1.36687      2.42741        -0.006922      0.004342      0.005975
     -1.73740      1.14421      7.36182        -0.004159      0.005703      0.002892
     -0.97188      1.83451      4.89975         0.018607     -0.019771      0.001817
     -0.80865      3.52073      6.93730         0.001100      0.000059     -0.012379
     -0.74794     -1.33423      7.78143        -0.000539      0.006157      0.002061
     -0.52686     -1.04256     11.89246        -0.001835      0.002614     -0.004096
     -4.37614      1.97291      9.66619        -0.006890      0.032237     -0.002671
      0.72524     -3.49263      7.67774        -0.011821     -0.002564      0.004066
      0.83589      5.58212      6.67447        -0.002659      0.003112      0.003648
      0.78688      1.13078      2.97011         0.001670      0.006562     -0.021909
      0.88812     -1.85408      9.81828         0.003486      0.004571     -0.002901
      0.88018      1.44950      6.81631        -0.000276     -0.000665      0.025977
      1.43386     -4.94488      9.80135        -0.001358     -0.002800      0.001716
      1.92006     -1.17389      7.48343        -0.000618     -0.009606     -0.009999
      1.91000     -0.36526      4.87231        -0.038098      0.005386      0.000631
     -2.07073      1.07534     12.21292        -0.001810      0.003363     -0.000052
     -5.85565     -1.31147      7.23996        -0.003063      0.001113     -0.000548
     -1.77243      5.90289      7.23718        -0.002347     -0.005443      0.007604
     -0.58882     -5.68077      8.17241        -0.000260     -0.011138      0.009956
      3.69124      0.91378      6.69098        -0.005184     -0.001093     -0.003466
      4.55185      3.40727      6.98056        -0.006074      0.002076     -0.004700
     -4.61613     -1.81797      8.16476        -0.006691      0.009011      0.003127
     -1.87800     -0.24393      8.20092        -0.006190      0.004982     -0.000485
     -1.87025     -0.30306     11.36637        -0.005268      0.004661      0.000441
     -0.67860      5.04737      6.40072        -0.003843      0.008155     -0.001622
     -0.59272      1.95233      6.48981         0.006433     -0.007846      0.005488
     -0.54534      1.96734      3.33349         0.002299     -0.002668     -0.001915
      0.72876     -1.93071      8.20799        -0.004057     -0.000744     -0.004465
      0.76189     -1.93029     11.42626        -0.002972      0.003543     -0.006106
      0.87026     -5.00185      8.28753        -0.007283     -0.003446      0.004746
      2.07460      0.25152      3.40380        -0.015858      0.000129     -0.000611
      4.91916      1.88245      6.47782        -0.008492      0.000941      0.001407
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54092559 eV

  ML energy  without entropy=     -320.54092559  ML energy(sigma->0) =     -320.54092559

      MLFF:  cpu time      0.0106: real time      0.0130
     LOOP+:  cpu time      0.0106: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.28581137 E(eV): -.32054093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      773  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36281   -12.67770   -14.43431     1.30359    -1.34881    -0.54053
  in kB     -26.60974   -25.24546   -28.74346     2.59587    -2.68592    -1.07638
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.87 kB
  Total+kin.   -26.610     -25.245     -28.743       2.596      -2.686      -1.076
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11780      0.25517      6.51367        -0.010772     -0.001175      0.001288
      0.34512     -4.05103      4.77590         0.022855      0.000438     -0.000567
      1.18313     -2.92907      4.73812         0.065896     -0.034765     -0.006400
      0.56241     -2.02620      4.91631         0.028639      0.002306     -0.010409
     -2.31254      4.03812      8.64189         0.022215     -0.020615     -0.000111
      1.91634     -2.96919      5.56233         0.011811     -0.011638      0.002408
     -5.03994     -1.70185      9.73222        -0.003682      0.017084      0.001001
     -4.21715     -3.35797      7.82852        -0.005649      0.002859      0.012762
     -3.34862     -0.84780      7.87490        -0.001999      0.001298     -0.003749
     -1.76464      0.13152      9.79325        -0.007996      0.003115      0.000138
     -1.74078      1.36690      2.42745        -0.006951      0.004327      0.005998
     -1.73743      1.14425      7.36184        -0.004152      0.005690      0.002875
     -0.97175      1.83438      4.89976         0.018598     -0.019739      0.001814
     -0.80864      3.52073      6.93722         0.001085      0.000059     -0.012348
     -0.74794     -1.33419      7.78145        -0.000538      0.006157      0.002065
     -0.52687     -1.04254     11.89243        -0.001836      0.002625     -0.004100
     -4.37619      1.97313      9.66617        -0.006967      0.032430     -0.002638
      0.72516     -3.49265      7.67777        -0.011827     -0.002562      0.004070
      0.83587      5.58214      6.67449        -0.002648      0.003087      0.003630
      0.78689      1.13083      2.96996         0.001661      0.006567     -0.021906
      0.88814     -1.85405      9.81826         0.003484      0.004566     -0.002898
      0.88018      1.44949      6.81649        -0.000273     -0.000652      0.025945
      1.43385     -4.94489      9.80136        -0.001297     -0.002766      0.001718
      1.92005     -1.17396      7.48337        -0.000625     -0.009589     -0.009995
      1.90974     -0.36523      4.87231        -0.038234      0.005339      0.000622
     -2.07074      1.07537     12.21292        -0.001850      0.003353     -0.000055
     -5.85567     -1.31146      7.23996        -0.003071      0.001095     -0.000543
     -1.77244      5.90285      7.23723        -0.002313     -0.005401      0.007590
     -0.58882     -5.68084      8.17248        -0.000271     -0.011123      0.010087
      3.69120      0.91378      6.69096        -0.005189     -0.001114     -0.003574
      4.55181      3.40728      6.98053        -0.006103      0.002064     -0.004705
     -4.61616     -1.81794      8.16477        -0.006689      0.008977      0.003112
     -1.87803     -0.24391      8.20091        -0.006198      0.004976     -0.000494
     -1.87027     -0.30305     11.36637        -0.005279      0.004658      0.000426
     -0.67861      5.04740      6.40071        -0.003838      0.008143     -0.001625
     -0.59270      1.95230      6.48983         0.006427     -0.007840      0.005473
     -0.54533      1.96733      3.33349         0.002275     -0.002674     -0.001920
      0.72874     -1.93072      8.20797        -0.004056     -0.000737     -0.004460
      0.76188     -1.93028     11.42624        -0.002990      0.003526     -0.006102
      0.87023     -5.00187      8.28755        -0.007280     -0.003429      0.004786
      2.07454      0.25152      3.40379        -0.015884      0.000144     -0.000587
      4.91913      1.88245      6.47782        -0.008488      0.000936      0.001377
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54110400 eV

  ML energy  without entropy=     -320.54110400  ML energy(sigma->0) =     -320.54110400

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.28768989 E(eV): -.32054110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      774  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36315   -12.67897   -14.43451     1.30222    -1.34858    -0.54098
  in kB     -26.61042   -25.24799   -28.74386     2.59315    -2.68548    -1.07727
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.87 kB
  Total+kin.   -26.610     -25.248     -28.744       2.593      -2.685      -1.077
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11775      0.25517      6.51368        -0.010806     -0.001182      0.001239
      0.34533     -4.05103      4.77590         0.022856      0.000523     -0.000525
      1.18372     -2.92938      4.73806         0.066069     -0.034846     -0.006375
      0.56343     -2.02612      4.91593         0.028760      0.002335     -0.010409
     -2.31174      4.03739      8.64188         0.022260     -0.020682     -0.000104
      1.91676     -2.96960      5.56242         0.011854     -0.011696      0.002412
     -5.03996     -1.70173      9.73222        -0.003673      0.017038      0.000998
     -4.21719     -3.35796      7.82861        -0.005652      0.002845      0.012732
     -3.34863     -0.84779      7.87487        -0.002001      0.001286     -0.003750
     -1.76469      0.13154      9.79325        -0.008004      0.003124      0.000131
     -1.74083      1.36693      2.42749        -0.006979      0.004312      0.006021
     -1.73746      1.14428      7.36186        -0.004145      0.005677      0.002858
     -0.97163      1.83424      4.89977         0.018589     -0.019707      0.001811
     -0.80863      3.52073      6.93713         0.001069      0.000058     -0.012317
     -0.74795     -1.33414      7.78146        -0.000537      0.006156      0.002069
     -0.52688     -1.04252     11.89241        -0.001836      0.002637     -0.004105
     -4.37624      1.97335      9.66616        -0.007044      0.032624     -0.002606
      0.72508     -3.49267      7.67780        -0.011833     -0.002560      0.004074
      0.83585      5.58216      6.67452        -0.002636      0.003062      0.003612
      0.78690      1.13087      2.96981         0.001653      0.006574     -0.021904
      0.88817     -1.85402      9.81824         0.003482      0.004561     -0.002895
      0.88018      1.44949      6.81666        -0.000270     -0.000637      0.025912
      1.43384     -4.94491      9.80137        -0.001236     -0.002733      0.001719
      1.92005     -1.17402      7.48330        -0.000632     -0.009572     -0.009991
      1.90949     -0.36519      4.87232        -0.038372      0.005290      0.000614
     -2.07075      1.07539     12.21292        -0.001890      0.003343     -0.000058
     -5.85569     -1.31145      7.23996        -0.003079      0.001076     -0.000537
     -1.77246      5.90281      7.23728        -0.002278     -0.005359      0.007575
     -0.58882     -5.68092      8.17255        -0.000282     -0.011108      0.010219
      3.69117      0.91377      6.69094        -0.005194     -0.001135     -0.003683
      4.55177      3.40730      6.98050        -0.006132      0.002052     -0.004709
     -4.61618     -1.81790      8.16479        -0.006688      0.008944      0.003098
     -1.87805     -0.24389      8.20091        -0.006206      0.004970     -0.000503
     -1.87029     -0.30303     11.36637        -0.005290      0.004655      0.000410
     -0.67863      5.04743      6.40071        -0.003832      0.008131     -0.001628
     -0.59267      1.95227      6.48985         0.006421     -0.007834      0.005458
     -0.54532      1.96732      3.33348         0.002251     -0.002680     -0.001925
      0.72873     -1.93072      8.20796        -0.004055     -0.000731     -0.004454
      0.76186     -1.93027     11.42621        -0.003009      0.003510     -0.006099
      0.87020     -5.00188      8.28757        -0.007277     -0.003411      0.004826
      2.07448      0.25152      3.40379        -0.015911      0.000159     -0.000563
      4.91909      1.88245      6.47783        -0.008485      0.000930      0.001347
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54128287 eV

  ML energy  without entropy=     -320.54128287  ML energy(sigma->0) =     -320.54128287

      MLFF:  cpu time      0.0139: real time      0.0146
     LOOP+:  cpu time      0.0139: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.28956955 E(eV): -.32054128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      775  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36349   -12.68023   -14.43471     1.30086    -1.34837    -0.54143
  in kB     -26.61110   -25.25051   -28.74426     2.59045    -2.68504    -1.07817
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.87 kB
  Total+kin.   -26.611     -25.250     -28.744       2.590      -2.685      -1.078
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11771      0.25516      6.51368        -0.010840     -0.001188      0.001190
      0.34553     -4.05103      4.77589         0.022858      0.000608     -0.000483
      1.18431     -2.92969      4.73801         0.066243     -0.034928     -0.006351
      0.56446     -2.02604      4.91556         0.028882      0.002363     -0.010409
     -2.31094      4.03665      8.64188         0.022306     -0.020750     -0.000096
      1.91718     -2.97002      5.56251         0.011896     -0.011754      0.002416
     -5.03999     -1.70161      9.73223        -0.003665      0.016993      0.000995
     -4.21723     -3.35794      7.82870        -0.005655      0.002831      0.012702
     -3.34864     -0.84778      7.87485        -0.002003      0.001275     -0.003750
     -1.76475      0.13157      9.79325        -0.008011      0.003133      0.000125
     -1.74088      1.36695      2.42753        -0.007008      0.004297      0.006044
     -1.73749      1.14432      7.36188        -0.004138      0.005665      0.002841
     -0.97150      1.83411      4.89978         0.018580     -0.019676      0.001809
     -0.80862      3.52073      6.93705         0.001052      0.000058     -0.012285
     -0.74795     -1.33410      7.78148        -0.000536      0.006156      0.002073
     -0.52689     -1.04250     11.89238        -0.001836      0.002648     -0.004109
     -4.37628      1.97356      9.66614        -0.007121      0.032819     -0.002573
      0.72500     -3.49268      7.67782        -0.011839     -0.002559      0.004079
      0.83584      5.58218      6.67454        -0.002625      0.003037      0.003594
      0.78691      1.13092      2.96966         0.001644      0.006579     -0.021901
      0.88819     -1.85398      9.81822         0.003480      0.004556     -0.002892
      0.88018      1.44948      6.81684        -0.000267     -0.000623      0.025880
      1.43383     -4.94493      9.80138        -0.001174     -0.002699      0.001720
      1.92004     -1.17409      7.48323        -0.000639     -0.009555     -0.009988
      1.90923     -0.36515      4.87232        -0.038509      0.005243      0.000604
     -2.07076      1.07541     12.21292        -0.001930      0.003333     -0.000061
     -5.85571     -1.31144      7.23995        -0.003087      0.001057     -0.000532
     -1.77247      5.90278      7.23733        -0.002244     -0.005317      0.007562
     -0.58882     -5.68100      8.17261        -0.000293     -0.011093      0.010351
      3.69113      0.91376      6.69092        -0.005199     -0.001156     -0.003791
      4.55173      3.40731      6.98047        -0.006161      0.002040     -0.004714
     -4.61621     -1.81787      8.16480        -0.006687      0.008910      0.003084
     -1.87807     -0.24387      8.20091        -0.006214      0.004964     -0.000511
     -1.87031     -0.30301     11.36637        -0.005301      0.004652      0.000395
     -0.67864      5.04746      6.40070        -0.003827      0.008119     -0.001631
     -0.59265      1.95224      6.48988         0.006416     -0.007828      0.005443
     -0.54531      1.96731      3.33347         0.002227     -0.002686     -0.001931
      0.72871     -1.93072      8.20794        -0.004054     -0.000724     -0.004448
      0.76185     -1.93025     11.42619        -0.003027      0.003494     -0.006095
      0.87017     -5.00189      8.28759        -0.007274     -0.003393      0.004865
      2.07442      0.25152      3.40379        -0.015938      0.000174     -0.000539
      4.91906      1.88246      6.47783        -0.008482      0.000925      0.001317
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54146220 eV

  ML energy  without entropy=     -320.54146220  ML energy(sigma->0) =     -320.54146220

      MLFF:  cpu time      0.0149: real time      0.0174
     LOOP+:  cpu time      0.0149: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.29145037 E(eV): -.32054146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      776  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36384   -12.68150   -14.43492     1.29950    -1.34815    -0.54187
  in kB     -26.61180   -25.25303   -28.74466     2.58773    -2.68461    -1.07905
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.87 kB
  Total+kin.   -26.612     -25.253     -28.745       2.588      -2.685      -1.079
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11767      0.25516      6.51369        -0.010875     -0.001194      0.001141
      0.34574     -4.05102      4.77589         0.022860      0.000692     -0.000441
      1.18490     -2.93000      4.73795         0.066418     -0.035011     -0.006326
      0.56549     -2.02595      4.91518         0.029005      0.002392     -0.010409
     -2.31015      4.03591      8.64188         0.022353     -0.020819     -0.000088
      1.91761     -2.97044      5.56259         0.011939     -0.011812      0.002420
     -5.04001     -1.70150      9.73224        -0.003657      0.016947      0.000991
     -4.21727     -3.35792      7.82878        -0.005658      0.002817      0.012672
     -3.34866     -0.84777      7.87482        -0.002005      0.001263     -0.003751
     -1.76480      0.13159      9.79325        -0.008018      0.003142      0.000119
     -1.74092      1.36698      2.42757        -0.007036      0.004282      0.006067
     -1.73751      1.14436      7.36190        -0.004131      0.005652      0.002824
     -0.97138      1.83398      4.89980         0.018572     -0.019645      0.001806
     -0.80862      3.52073      6.93697         0.001036      0.000057     -0.012254
     -0.74795     -1.33406      7.78149        -0.000535      0.006156      0.002078
     -0.52691     -1.04249     11.89235        -0.001836      0.002660     -0.004114
     -4.37633      1.97378      9.66612        -0.007199      0.033014     -0.002540
      0.72492     -3.49270      7.67785        -0.011845     -0.002558      0.004083
      0.83582      5.58220      6.67457        -0.002613      0.003012      0.003576
      0.78692      1.13096      2.96951         0.001635      0.006584     -0.021899
      0.88821     -1.85395      9.81820         0.003478      0.004551     -0.002889
      0.88018      1.44948      6.81701        -0.000263     -0.000608      0.025849
      1.43382     -4.94495      9.80139        -0.001113     -0.002666      0.001721
      1.92004     -1.17415      7.48316        -0.000647     -0.009537     -0.009985
      1.90897     -0.36512      4.87232        -0.038647      0.005196      0.000595
     -2.07078      1.07543     12.21292        -0.001971      0.003323     -0.000064
     -5.85574     -1.31144      7.23995        -0.003095      0.001039     -0.000527
     -1.77249      5.90274      7.23738        -0.002209     -0.005276      0.007548
     -0.58883     -5.68107      8.17268        -0.000305     -0.011079      0.010483
      3.69110      0.91376      6.69089        -0.005204     -0.001176     -0.003899
      4.55169      3.40733      6.98044        -0.006190      0.002029     -0.004719
     -4.61623     -1.81784      8.16481        -0.006686      0.008877      0.003070
     -1.87810     -0.24385      8.20091        -0.006222      0.004958     -0.000520
     -1.87033     -0.30299     11.36637        -0.005312      0.004648      0.000379
     -0.67866      5.04750      6.40070        -0.003822      0.008107     -0.001633
     -0.59263      1.95221      6.48990         0.006410     -0.007822      0.005428
     -0.54530      1.96730      3.33347         0.002203     -0.002691     -0.001936
      0.72869     -1.93072      8.20792        -0.004053     -0.000717     -0.004442
      0.76184     -1.93024     11.42617        -0.003045      0.003478     -0.006092
      0.87014     -5.00191      8.28760        -0.007271     -0.003376      0.004905
      2.07436      0.25152      3.40379        -0.015966      0.000189     -0.000515
      4.91903      1.88246      6.47784        -0.008479      0.000920      0.001287
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54164200 eV

  ML energy  without entropy=     -320.54164200  ML energy(sigma->0) =     -320.54164200

      MLFF:  cpu time      0.0150: real time      0.0222
     LOOP+:  cpu time      0.0150: real time      0.0222

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.29333234 E(eV): -.32054164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      777  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36420   -12.68277   -14.43513     1.29814    -1.34794    -0.54231
  in kB     -26.61251   -25.25556   -28.74508     2.58502    -2.68418    -1.07991
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.87 kB
  Total+kin.   -26.612     -25.255     -28.745       2.585      -2.684      -1.080
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11762      0.25515      6.51369        -0.010909     -0.001200      0.001092
      0.34594     -4.05102      4.77588         0.022861      0.000778     -0.000399
      1.18549     -2.93031      4.73789         0.066594     -0.035095     -0.006303
      0.56652     -2.02587      4.91481         0.029128      0.002421     -0.010410
     -2.30935      4.03517      8.64187         0.022400     -0.020888     -0.000081
      1.91803     -2.97086      5.56268         0.011982     -0.011872      0.002423
     -5.04004     -1.70139      9.73224        -0.003649      0.016902      0.000988
     -4.21730     -3.35790      7.82887        -0.005662      0.002804      0.012643
     -3.34867     -0.84776      7.87480        -0.002007      0.001252     -0.003752
     -1.76485      0.13161      9.79325        -0.008025      0.003151      0.000112
     -1.74097      1.36701      2.42761        -0.007065      0.004267      0.006090
     -1.73754      1.14440      7.36192        -0.004124      0.005639      0.002807
     -0.97125      1.83385      4.89981         0.018564     -0.019613      0.001804
     -0.80861      3.52073      6.93688         0.001019      0.000056     -0.012222
     -0.74796     -1.33402      7.78150        -0.000535      0.006155      0.002082
     -0.52692     -1.04247     11.89232        -0.001836      0.002671     -0.004118
     -4.37638      1.97400      9.66610        -0.007277      0.033209     -0.002506
      0.72484     -3.49272      7.67788        -0.011851     -0.002556      0.004087
      0.83580      5.58222      6.67459        -0.002602      0.002987      0.003559
      0.78694      1.13100      2.96937         0.001626      0.006589     -0.021897
      0.88824     -1.85392      9.81818         0.003476      0.004547     -0.002886
      0.88017      1.44948      6.81719        -0.000260     -0.000593      0.025818
      1.43381     -4.94497      9.80141        -0.001053     -0.002633      0.001722
      1.92004     -1.17422      7.48310        -0.000654     -0.009520     -0.009981
      1.90872     -0.36508      4.87233        -0.038785      0.005150      0.000586
     -2.07079      1.07546     12.21292        -0.002011      0.003313     -0.000067
     -5.85576     -1.31143      7.23995        -0.003103      0.001021     -0.000521
     -1.77251      5.90270      7.23743        -0.002175     -0.005234      0.007535
     -0.58883     -5.68114      8.17275        -0.000317     -0.011065      0.010615
      3.69106      0.91375      6.69087        -0.005208     -0.001197     -0.004007
      4.55165      3.40734      6.98040        -0.006218      0.002017     -0.004724
     -4.61626     -1.81780      8.16482        -0.006685      0.008845      0.003056
     -1.87812     -0.24383      8.20091        -0.006230      0.004952     -0.000528
     -1.87035     -0.30297     11.36638        -0.005323      0.004645      0.000364
     -0.67867      5.04753      6.40069        -0.003817      0.008094     -0.001635
     -0.59260      1.95218      6.48992         0.006405     -0.007816      0.005413
     -0.54529      1.96729      3.33346         0.002179     -0.002697     -0.001942
      0.72868     -1.93073      8.20791        -0.004052     -0.000711     -0.004437
      0.76183     -1.93022     11.42614        -0.003063      0.003462     -0.006088
      0.87012     -5.00192      8.28762        -0.007268     -0.003358      0.004945
      2.07430      0.25152      3.40378        -0.015993      0.000205     -0.000492
      4.91900      1.88247      6.47784        -0.008477      0.000915      0.001257
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54182227 eV

  ML energy  without entropy=     -320.54182227  ML energy(sigma->0) =     -320.54182227

      MLFF:  cpu time      0.0175: real time      0.0178
     LOOP+:  cpu time      0.0175: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.29521548 E(eV): -.32054182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      778  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36457   -12.68405   -14.43534     1.29677    -1.34772    -0.54274
  in kB     -26.61325   -25.25810   -28.74550     2.58229    -2.68375    -1.08077
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.87 kB
  Total+kin.   -26.613     -25.258     -28.745       2.582      -2.684      -1.081
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11758      0.25515      6.51370        -0.010944     -0.001206      0.001044
      0.34614     -4.05101      4.77588         0.022863      0.000863     -0.000357
      1.18608     -2.93062      4.73783         0.066771     -0.035180     -0.006280
      0.56755     -2.02579      4.91444         0.029252      0.002450     -0.010412
     -2.30855      4.03443      8.64187         0.022447     -0.020958     -0.000073
      1.91846     -2.97127      5.56277         0.012025     -0.011931      0.002427
     -5.04006     -1.70127      9.73225        -0.003641      0.016857      0.000985
     -4.21734     -3.35788      7.82895        -0.005665      0.002790      0.012613
     -3.34868     -0.84776      7.87477        -0.002010      0.001241     -0.003752
     -1.76491      0.13163      9.79326        -0.008032      0.003159      0.000106
     -1.74102      1.36704      2.42765        -0.007094      0.004252      0.006113
     -1.73757      1.14444      7.36194        -0.004116      0.005625      0.002790
     -0.97113      1.83371      4.89982         0.018557     -0.019582      0.001801
     -0.80860      3.52073      6.93680         0.001002      0.000056     -0.012190
     -0.74796     -1.33398      7.78152        -0.000534      0.006154      0.002086
     -0.52693     -1.04245     11.89230        -0.001836      0.002683     -0.004122
     -4.37642      1.97422      9.66609        -0.007355      0.033406     -0.002472
      0.72476     -3.49273      7.67791        -0.011857     -0.002555      0.004091
      0.83578      5.58224      6.67462        -0.002591      0.002962      0.003541
      0.78695      1.13105      2.96922         0.001617      0.006595     -0.021896
      0.88826     -1.85389      9.81816         0.003475      0.004542     -0.002883
      0.88017      1.44947      6.81736        -0.000257     -0.000577      0.025787
      1.43381     -4.94499      9.80142        -0.000992     -0.002600      0.001724
      1.92003     -1.17428      7.48303        -0.000662     -0.009503     -0.009978
      1.90846     -0.36505      4.87233        -0.038925      0.005103      0.000576
     -2.07080      1.07548     12.21292        -0.002051      0.003303     -0.000070
     -5.85578     -1.31142      7.23994        -0.003112      0.001003     -0.000516
     -1.77252      5.90267      7.23748        -0.002140     -0.005193      0.007522
     -0.58883     -5.68122      8.17282        -0.000329     -0.011051      0.010747
      3.69103      0.91374      6.69084        -0.005213     -0.001217     -0.004115
      4.55161      3.40735      6.98037        -0.006246      0.002005     -0.004729
     -4.61628     -1.81777      8.16483        -0.006684      0.008812      0.003043
     -1.87815     -0.24381      8.20090        -0.006238      0.004946     -0.000537
     -1.87037     -0.30296     11.36638        -0.005334      0.004642      0.000348
     -0.67869      5.04756      6.40068        -0.003812      0.008082     -0.001637
     -0.59258      1.95215      6.48994         0.006400     -0.007811      0.005398
     -0.54528      1.96728      3.33345         0.002155     -0.002702     -0.001948
      0.72866     -1.93073      8.20789        -0.004051     -0.000704     -0.004431
      0.76182     -1.93021     11.42612        -0.003081      0.003447     -0.006085
      0.87009     -5.00193      8.28764        -0.007265     -0.003341      0.004984
      2.07423      0.25152      3.40378        -0.016021      0.000221     -0.000468
      4.91896      1.88247      6.47785        -0.008474      0.000910      0.001227
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54200303 eV

  ML energy  without entropy=     -320.54200303  ML energy(sigma->0) =     -320.54200303

      MLFF:  cpu time      0.0173: real time      0.0192
     LOOP+:  cpu time      0.0173: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.29709980 E(eV): -.32054200E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      779  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36495   -12.68532   -14.43556     1.29540    -1.34750    -0.54316
  in kB     -26.61400   -25.26065   -28.74594     2.57956    -2.68332    -1.08162
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.87 kB
  Total+kin.   -26.614     -25.261     -28.746       2.579      -2.683      -1.082
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11754      0.25514      6.51370        -0.010979     -0.001211      0.000995
      0.34635     -4.05101      4.77587         0.022864      0.000949     -0.000315
      1.18667     -2.93094      4.73778         0.066950     -0.035265     -0.006257
      0.56858     -2.02570      4.91407         0.029377      0.002479     -0.010414
     -2.30776      4.03369      8.64187         0.022495     -0.021028     -0.000066
      1.91888     -2.97170      5.56285         0.012069     -0.011991      0.002430
     -5.04009     -1.70116      9.73226        -0.003633      0.016812      0.000982
     -4.21738     -3.35786      7.82904        -0.005669      0.002777      0.012584
     -3.34870     -0.84775      7.87475        -0.002012      0.001230     -0.003753
     -1.76496      0.13165      9.79326        -0.008039      0.003168      0.000100
     -1.74106      1.36707      2.42770        -0.007122      0.004237      0.006136
     -1.73760      1.14447      7.36196        -0.004109      0.005612      0.002772
     -0.97100      1.83358      4.89983         0.018550     -0.019551      0.001798
     -0.80859      3.52073      6.93672         0.000984      0.000055     -0.012159
     -0.74797     -1.33394      7.78153        -0.000533      0.006154      0.002090
     -0.52694     -1.04243     11.89227        -0.001836      0.002694     -0.004127
     -4.37647      1.97444      9.66607        -0.007434      0.033602     -0.002438
      0.72468     -3.49275      7.67793        -0.011863     -0.002553      0.004095
      0.83577      5.58226      6.67464        -0.002580      0.002936      0.003523
      0.78696      1.13109      2.96907         0.001608      0.006601     -0.021895
      0.88828     -1.85386      9.81814         0.003473      0.004538     -0.002880
      0.88017      1.44947      6.81753        -0.000253     -0.000562      0.025756
      1.43380     -4.94501      9.80143        -0.000931     -0.002567      0.001725
      1.92003     -1.17435      7.48296        -0.000669     -0.009485     -0.009975
      1.90820     -0.36501      4.87234        -0.039066      0.005057      0.000567
     -2.07081      1.07550     12.21292        -0.002092      0.003293     -0.000073
     -5.85580     -1.31142      7.23994        -0.003120      0.000985     -0.000511
     -1.77253      5.90263      7.23753        -0.002106     -0.005152      0.007510
     -0.58883     -5.68129      8.17289        -0.000341     -0.011037      0.010879
      3.69099      0.91373      6.69082        -0.005218     -0.001237     -0.004224
      4.55157      3.40737      6.98034        -0.006275      0.001994     -0.004734
     -4.61631     -1.81773      8.16484        -0.006684      0.008780      0.003030
     -1.87817     -0.24379      8.20090        -0.006246      0.004939     -0.000545
     -1.87039     -0.30294     11.36638        -0.005346      0.004638      0.000333
     -0.67870      5.04759      6.40068        -0.003807      0.008070     -0.001639
     -0.59255      1.95212      6.48996         0.006395     -0.007805      0.005384
     -0.54527      1.96727      3.33344         0.002132     -0.002707     -0.001954
      0.72865     -1.93073      8.20787        -0.004050     -0.000697     -0.004426
      0.76181     -1.93020     11.42610        -0.003099      0.003431     -0.006082
      0.87006     -5.00194      8.28766        -0.007262     -0.003324      0.005023
      2.07417      0.25152      3.40378        -0.016049      0.000237     -0.000445
      4.91893      1.88247      6.47785        -0.008472      0.000905      0.001197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54218427 eV

  ML energy  without entropy=     -320.54218427  ML energy(sigma->0) =     -320.54218427

      MLFF:  cpu time      0.0147: real time      0.0149
     LOOP+:  cpu time      0.0147: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.29898532 E(eV): -.32054218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      780  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36533   -12.68660   -14.43578     1.29402    -1.34729    -0.54358
  in kB     -26.61477   -25.26320   -28.74638     2.57682    -2.68289    -1.08245
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.87 kB
  Total+kin.   -26.615     -25.263     -28.746       2.577      -2.683      -1.082
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11750      0.25514      6.51370        -0.011015     -0.001217      0.000947
      0.34655     -4.05100      4.77587         0.022865      0.001034     -0.000274
      1.18727     -2.93125      4.73772         0.067129     -0.035352     -0.006235
      0.56961     -2.02562      4.91370         0.029502      0.002509     -0.010416
     -2.30696      4.03294      8.64186         0.022542     -0.021100     -0.000059
      1.91931     -2.97212      5.56294         0.012112     -0.012051      0.002434
     -5.04011     -1.70105      9.73226        -0.003625      0.016766      0.000980
     -4.21742     -3.35784      7.82912        -0.005672      0.002764      0.012555
     -3.34871     -0.84774      7.87472        -0.002015      0.001219     -0.003753
     -1.76501      0.13167      9.79326        -0.008046      0.003177      0.000093
     -1.74111      1.36710      2.42774        -0.007151      0.004223      0.006160
     -1.73763      1.14451      7.36197        -0.004102      0.005599      0.002755
     -0.97088      1.83345      4.89984         0.018543     -0.019519      0.001796
     -0.80859      3.52073      6.93664         0.000967      0.000054     -0.012127
     -0.74797     -1.33390      7.78154        -0.000533      0.006153      0.002095
     -0.52696     -1.04241     11.89224        -0.001836      0.002705     -0.004132
     -4.37652      1.97466      9.66605        -0.007513      0.033800     -0.002404
      0.72460     -3.49277      7.67796        -0.011868     -0.002552      0.004099
      0.83575      5.58228      6.67466        -0.002569      0.002911      0.003505
      0.78697      1.13114      2.96893         0.001600      0.006607     -0.021894
      0.88831     -1.85383      9.81812         0.003472      0.004534     -0.002877
      0.88017      1.44946      6.81770        -0.000249     -0.000546      0.025726
      1.43379     -4.94502      9.80144        -0.000871     -0.002534      0.001726
      1.92002     -1.17441      7.48290        -0.000677     -0.009468     -0.009972
      1.90794     -0.36498      4.87234        -0.039207      0.005012      0.000558
     -2.07083      1.07552     12.21292        -0.002132      0.003282     -0.000076
     -5.85582     -1.31141      7.23993        -0.003128      0.000968     -0.000505
     -1.77255      5.90260      7.23758        -0.002072     -0.005111      0.007497
     -0.58883     -5.68137      8.17296        -0.000354     -0.011023      0.011011
      3.69096      0.91372      6.69079        -0.005222     -0.001257     -0.004332
      4.55153      3.40738      6.98031        -0.006303      0.001982     -0.004739
     -4.61633     -1.81770      8.16486        -0.006683      0.008748      0.003017
     -1.87819     -0.24377      8.20090        -0.006254      0.004933     -0.000554
     -1.87041     -0.30292     11.36638        -0.005357      0.004634      0.000317
     -0.67872      5.04762      6.40067        -0.003803      0.008057     -0.001641
     -0.59253      1.95209      6.48998         0.006390     -0.007799      0.005369
     -0.54527      1.96726      3.33344         0.002108     -0.002712     -0.001960
      0.72863     -1.93073      8.20785        -0.004049     -0.000691     -0.004421
      0.76180     -1.93019     11.42607        -0.003117      0.003416     -0.006079
      0.87003     -5.00196      8.28768        -0.007259     -0.003306      0.005063
      2.07411      0.25152      3.40378        -0.016077      0.000253     -0.000422
      4.91890      1.88248      6.47786        -0.008469      0.000900      0.001167
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54236601 eV

  ML energy  without entropy=     -320.54236601  ML energy(sigma->0) =     -320.54236601

      MLFF:  cpu time      0.0151: real time      0.0164
     LOOP+:  cpu time      0.0151: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.30087203 E(eV): -.32054237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      781  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36573   -12.68789   -14.43601     1.29264    -1.34707    -0.54400
  in kB     -26.61556   -25.26575   -28.74683     2.57408    -2.68246    -1.08328
  external pressure =      -26.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.88 kB
  Total+kin.   -26.615     -25.266     -28.747       2.574      -2.682      -1.083
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11745      0.25513      6.51371        -0.011050     -0.001221      0.000899
      0.34675     -4.05099      4.77587         0.022867      0.001120     -0.000232
      1.18786     -2.93156      4.73767         0.067309     -0.035440     -0.006214
      0.57065     -2.02553      4.91333         0.029629      0.002538     -0.010418
     -2.30617      4.03220      8.64186         0.022591     -0.021172     -0.000052
      1.91973     -2.97254      5.56302         0.012155     -0.012112      0.002437
     -5.04014     -1.70093      9.73227        -0.003618      0.016721      0.000977
     -4.21746     -3.35782      7.82920        -0.005675      0.002750      0.012525
     -3.34872     -0.84773      7.87470        -0.002018      0.001208     -0.003753
     -1.76507      0.13169      9.79326        -0.008053      0.003185      0.000087
     -1.74116      1.36713      2.42778        -0.007180      0.004208      0.006183
     -1.73765      1.14455      7.36199        -0.004095      0.005585      0.002737
     -0.97076      1.83332      4.89986         0.018537     -0.019488      0.001793
     -0.80858      3.52073      6.93656         0.000949      0.000053     -0.012094
     -0.74797     -1.33386      7.78156        -0.000532      0.006151      0.002099
     -0.52697     -1.04240     11.89221        -0.001836      0.002716     -0.004136
     -4.37657      1.97488      9.66604        -0.007593      0.033998     -0.002369
      0.72452     -3.49279      7.67799        -0.011874     -0.002550      0.004104
      0.83573      5.58230      6.67469        -0.002558      0.002886      0.003487
      0.78698      1.13118      2.96878         0.001591      0.006613     -0.021894
      0.88833     -1.85380      9.81810         0.003471      0.004529     -0.002874
      0.88017      1.44946      6.81788        -0.000245     -0.000530      0.025696
      1.43378     -4.94504      9.80145        -0.000811     -0.002502      0.001727
      1.92002     -1.17447      7.48283        -0.000685     -0.009450     -0.009969
      1.90768     -0.36494      4.87234        -0.039349      0.004966      0.000549
     -2.07084      1.07555     12.21292        -0.002172      0.003272     -0.000079
     -5.85584     -1.31140      7.23993        -0.003136      0.000950     -0.000499
     -1.77256      5.90256      7.23763        -0.002038     -0.005070      0.007485
     -0.58884     -5.68144      8.17303        -0.000367     -0.011010      0.011143
      3.69092      0.91372      6.69076        -0.005227     -0.001276     -0.004439
      4.55148      3.40739      6.98028        -0.006331      0.001971     -0.004744
     -4.61636     -1.81767      8.16487        -0.006683      0.008716      0.003004
     -1.87822     -0.24375      8.20090        -0.006262      0.004926     -0.000562
     -1.87043     -0.30290     11.36638        -0.005368      0.004630      0.000301
     -0.67873      5.04765      6.40066        -0.003799      0.008045     -0.001642
     -0.59250      1.95206      6.49000         0.006385     -0.007794      0.005355
     -0.54526      1.96725      3.33343         0.002085     -0.002716     -0.001966
      0.72862     -1.93074      8.20784        -0.004048     -0.000684     -0.004416
      0.76178     -1.93017     11.42605        -0.003134      0.003401     -0.006076
      0.87001     -5.00197      8.28770        -0.007256     -0.003289      0.005102
      2.07405      0.25152      3.40378        -0.016106      0.000269     -0.000399
      4.91887      1.88248      6.47786        -0.008467      0.000895      0.001137
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54254824 eV

  ML energy  without entropy=     -320.54254824  ML energy(sigma->0) =     -320.54254824

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.30275995 E(eV): -.32054255E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      782  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36613   -12.68917   -14.43624     1.29126    -1.34685    -0.54441
  in kB     -26.61636   -25.26831   -28.74729     2.57132    -2.68203    -1.08409
  external pressure =      -26.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.88 kB
  Total+kin.   -26.616     -25.268     -28.747       2.571      -2.682      -1.084
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11741      0.25513      6.51371        -0.011086     -0.001226      0.000851
      0.34695     -4.05099      4.77586         0.022868      0.001207     -0.000191
      1.18845     -2.93187      4.73761         0.067490     -0.035528     -0.006193
      0.57169     -2.02544      4.91296         0.029756      0.002567     -0.010421
     -2.30537      4.03146      8.64186         0.022639     -0.021244     -0.000045
      1.92016     -2.97296      5.56311         0.012199     -0.012173      0.002441
     -5.04016     -1.70082      9.73228        -0.003610      0.016676      0.000974
     -4.21749     -3.35780      7.82929        -0.005679      0.002738      0.012496
     -3.34874     -0.84772      7.87467        -0.002020      0.001198     -0.003753
     -1.76512      0.13171      9.79326        -0.008061      0.003194      0.000080
     -1.74120      1.36716      2.42782        -0.007208      0.004194      0.006206
     -1.73768      1.14459      7.36201        -0.004087      0.005571      0.002720
     -0.97063      1.83319      4.89987         0.018531     -0.019457      0.001790
     -0.80857      3.52073      6.93648         0.000931      0.000052     -0.012062
     -0.74798     -1.33382      7.78157        -0.000532      0.006150      0.002104
     -0.52698     -1.04238     11.89219        -0.001837      0.002728     -0.004141
     -4.37662      1.97511      9.66602        -0.007673      0.034196     -0.002334
      0.72444     -3.49280      7.67801        -0.011879     -0.002549      0.004108
      0.83571      5.58232      6.67471        -0.002547      0.002860      0.003470
      0.78699      1.13122      2.96864         0.001583      0.006620     -0.021894
      0.88835     -1.85377      9.81808         0.003470      0.004525     -0.002872
      0.88017      1.44946      6.81805        -0.000241     -0.000513      0.025667
      1.43378     -4.94506      9.80146        -0.000751     -0.002469      0.001729
      1.92001     -1.17453      7.48276        -0.000693     -0.009432     -0.009967
      1.90742     -0.36491      4.87235        -0.039492      0.004921      0.000540
     -2.07086      1.07557     12.21292        -0.002213      0.003261     -0.000082
     -5.85586     -1.31140      7.23993        -0.003144      0.000933     -0.000494
     -1.77258      5.90253      7.23768        -0.002004     -0.005029      0.007473
     -0.58884     -5.68151      8.17310        -0.000379     -0.010997      0.011276
      3.69089      0.91371      6.69073        -0.005231     -0.001296     -0.004547
      4.55144      3.40741      6.98025        -0.006359      0.001959     -0.004749
     -4.61639     -1.81763      8.16488        -0.006683      0.008684      0.002991
     -1.87824     -0.24374      8.20090        -0.006270      0.004920     -0.000571
     -1.87045     -0.30289     11.36638        -0.005380      0.004626      0.000286
     -0.67875      5.04768      6.40066        -0.003795      0.008032     -0.001643
     -0.59248      1.95203      6.49002         0.006380     -0.007788      0.005340
     -0.54525      1.96724      3.33342         0.002061     -0.002721     -0.001973
      0.72860     -1.93074      8.20782        -0.004047     -0.000678     -0.004411
      0.76177     -1.93016     11.42603        -0.003152      0.003386     -0.006073
      0.86998     -5.00198      8.28772        -0.007254     -0.003272      0.005141
      2.07399      0.25152      3.40378        -0.016135      0.000286     -0.000376
      4.91884      1.88248      6.47787        -0.008465      0.000890      0.001107
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54273098 eV

  ML energy  without entropy=     -320.54273098  ML energy(sigma->0) =     -320.54273098

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.30464909 E(eV): -.32054273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      783  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36655   -12.69046   -14.43647     1.28988    -1.34664    -0.54481
  in kB     -26.61719   -25.27088   -28.74776     2.56857    -2.68160    -1.08489
  external pressure =      -26.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.88 kB
  Total+kin.   -26.617     -25.271     -28.748       2.568      -2.682      -1.085
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11737      0.25512      6.51372        -0.011122     -0.001230      0.000804
      0.34716     -4.05098      4.77586         0.022869      0.001293     -0.000150
      1.18904     -2.93218      4.73756         0.067672     -0.035618     -0.006172
      0.57273     -2.02535      4.91260         0.029884      0.002597     -0.010424
     -2.30458      4.03071      8.64186         0.022688     -0.021318     -0.000038
      1.92059     -2.97339      5.56320         0.012243     -0.012235      0.002444
     -5.04018     -1.70071      9.73228        -0.003603      0.016631      0.000972
     -4.21753     -3.35779      7.82937        -0.005682      0.002725      0.012467
     -3.34875     -0.84772      7.87465        -0.002023      0.001187     -0.003753
     -1.76517      0.13173      9.79326        -0.008068      0.003202      0.000074
     -1.74125      1.36718      2.42786        -0.007237      0.004179      0.006229
     -1.73771      1.14462      7.36203        -0.004080      0.005558      0.002702
     -0.97051      1.83306      4.89988         0.018525     -0.019426      0.001788
     -0.80857      3.52073      6.93640         0.000912      0.000051     -0.012030
     -0.74798     -1.33378      7.78159        -0.000532      0.006149      0.002108
     -0.52699     -1.04236     11.89216        -0.001837      0.002739     -0.004145
     -4.37667      1.97533      9.66600        -0.007753      0.034395     -0.002299
      0.72437     -3.49282      7.67804        -0.011885     -0.002548      0.004113
      0.83570      5.58234      6.67473        -0.002536      0.002835      0.003452
      0.78700      1.13127      2.96849         0.001574      0.006626     -0.021894
      0.88837     -1.85374      9.81807         0.003469      0.004521     -0.002869
      0.88016      1.44945      6.81822        -0.000237     -0.000496      0.025637
      1.43377     -4.94507      9.80147        -0.000691     -0.002437      0.001730
      1.92001     -1.17460      7.48270        -0.000701     -0.009414     -0.009964
      1.90716     -0.36488      4.87235        -0.039636      0.004875      0.000531
     -2.07087      1.07559     12.21292        -0.002254      0.003251     -0.000085
     -5.85588     -1.31139      7.23992        -0.003153      0.000916     -0.000488
     -1.77259      5.90250      7.23773        -0.001969     -0.004989      0.007462
     -0.58884     -5.68159      8.17318        -0.000392     -0.010983      0.011409
      3.69085      0.91370      6.69070        -0.005236     -0.001315     -0.004655
      4.55140      3.40742      6.98022        -0.006387      0.001948     -0.004754
     -4.61641     -1.81760      8.16489        -0.006683      0.008653      0.002978
     -1.87826     -0.24372      8.20089        -0.006278      0.004913     -0.000579
     -1.87048     -0.30287     11.36638        -0.005391      0.004622      0.000270
     -0.67876      5.04771      6.40065        -0.003791      0.008019     -0.001645
     -0.59246      1.95200      6.49004         0.006376     -0.007783      0.005326
     -0.54524      1.96723      3.33341         0.002038     -0.002725     -0.001979
      0.72859     -1.93074      8.20780        -0.004046     -0.000671     -0.004405
      0.76176     -1.93015     11.42600        -0.003169      0.003371     -0.006070
      0.86995     -5.00199      8.28774        -0.007251     -0.003255      0.005180
      2.07393      0.25152      3.40377        -0.016164      0.000303     -0.000353
      4.91880      1.88249      6.47787        -0.008463      0.000885      0.001078
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54291423 eV

  ML energy  without entropy=     -320.54291423  ML energy(sigma->0) =     -320.54291423

      MLFF:  cpu time      0.0100: real time      0.0286
     LOOP+:  cpu time      0.0100: real time      0.0286

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.30653947 E(eV): -.32054291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      784  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36697   -12.69176   -14.43671     1.28849    -1.34642    -0.54521
  in kB     -26.61803   -25.27346   -28.74824     2.56580    -2.68117    -1.08569
  external pressure =      -26.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.88 kB
  Total+kin.   -26.618     -25.273     -28.748       2.566      -2.681      -1.086
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11732      0.25512      6.51372        -0.011158     -0.001234      0.000756
      0.34736     -4.05097      4.77586         0.022870      0.001380     -0.000109
      1.18963     -2.93249      4.73750         0.067855     -0.035708     -0.006153
      0.57377     -2.02526      4.91223         0.030013      0.002626     -0.010428
     -2.30378      4.02997      8.64185         0.022737     -0.021392     -0.000031
      1.92101     -2.97382      5.56328         0.012287     -0.012297      0.002447
     -5.04021     -1.70060      9.73229        -0.003596      0.016586      0.000970
     -4.21757     -3.35777      7.82945        -0.005686      0.002712      0.012438
     -3.34876     -0.84771      7.87462        -0.002026      0.001177     -0.003752
     -1.76523      0.13175      9.79326        -0.008074      0.003210      0.000068
     -1.74130      1.36721      2.42790        -0.007266      0.004165      0.006252
     -1.73773      1.14466      7.36205        -0.004072      0.005544      0.002684
     -0.97039      1.83294      4.89989         0.018520     -0.019395      0.001785
     -0.80856      3.52073      6.93632         0.000893      0.000050     -0.011997
     -0.74798     -1.33373      7.78160        -0.000531      0.006147      0.002113
     -0.52700     -1.04234     11.89213        -0.001837      0.002750     -0.004150
     -4.37672      1.97555      9.66599        -0.007834      0.034595     -0.002263
      0.72429     -3.49284      7.67807        -0.011890     -0.002547      0.004117
      0.83568      5.58236      6.67476        -0.002525      0.002809      0.003434
      0.78701      1.13131      2.96835         0.001566      0.006633     -0.021895
      0.88840     -1.85371      9.81805         0.003468      0.004517     -0.002866
      0.88016      1.44945      6.81839        -0.000233     -0.000479      0.025608
      1.43377     -4.94509      9.80149        -0.000631     -0.002405      0.001731
      1.92001     -1.17466      7.48263        -0.000709     -0.009397     -0.009962
      1.90691     -0.36485      4.87235        -0.039781      0.004830      0.000523
     -2.07088      1.07561     12.21292        -0.002294      0.003240     -0.000089
     -5.85590     -1.31138      7.23992        -0.003161      0.000899     -0.000483
     -1.77260      5.90246      7.23778        -0.001935     -0.004948      0.007450
     -0.58884     -5.68166      8.17325        -0.000404     -0.010970      0.011541
      3.69082      0.91369      6.69068        -0.005241     -0.001335     -0.004763
      4.55136      3.40743      6.98018        -0.006414      0.001937     -0.004760
     -4.61644     -1.81757      8.16490        -0.006683      0.008622      0.002966
     -1.87829     -0.24370      8.20089        -0.006286      0.004906     -0.000588
     -1.87050     -0.30285     11.36639        -0.005403      0.004618      0.000255
     -0.67877      5.04774      6.40065        -0.003787      0.008007     -0.001646
     -0.59243      1.95197      6.49006         0.006371     -0.007778      0.005311
     -0.54523      1.96722      3.33341         0.002015     -0.002729     -0.001986
      0.72857     -1.93075      8.20779        -0.004046     -0.000665     -0.004400
      0.76175     -1.93013     11.42598        -0.003187      0.003356     -0.006067
      0.86992     -5.00201      8.28775        -0.007249     -0.003238      0.005219
      2.07387      0.25152      3.40377        -0.016193      0.000320     -0.000331
      4.91877      1.88249      6.47788        -0.008460      0.000881      0.001048
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54309800 eV

  ML energy  without entropy=     -320.54309800  ML energy(sigma->0) =     -320.54309800

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.30843108 E(eV): -.32054310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      785  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36741   -12.69306   -14.43696     1.28710    -1.34620    -0.54561
  in kB     -26.61891   -25.27606   -28.74874     2.56305    -2.68072    -1.08648
  external pressure =      -26.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.88 kB
  Total+kin.   -26.619     -25.276     -28.749       2.563      -2.681      -1.087
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11728      0.25511      6.51372        -0.011194     -0.001238      0.000709
      0.34756     -4.05096      4.77586         0.022871      0.001467     -0.000067
      1.19022     -2.93280      4.73745         0.068039     -0.035800     -0.006133
      0.57482     -2.02517      4.91186         0.030142      0.002656     -0.010431
     -2.30299      4.02922      8.64185         0.022787     -0.021467     -0.000024
      1.92144     -2.97424      5.56337         0.012329     -0.012357      0.002449
     -5.04023     -1.70049      9.73230        -0.003589      0.016541      0.000967
     -4.21761     -3.35775      7.82954        -0.005689      0.002700      0.012409
     -3.34878     -0.84770      7.87460        -0.002029      0.001166     -0.003752
     -1.76528      0.13178      9.79326        -0.008081      0.003219      0.000061
     -1.74135      1.36724      2.42794        -0.007294      0.004151      0.006275
     -1.73776      1.14470      7.36207        -0.004064      0.005530      0.002666
     -0.97027      1.83281      4.89990         0.018515     -0.019364      0.001782
     -0.80856      3.52073      6.93624         0.000874      0.000049     -0.011964
     -0.74799     -1.33369      7.78161        -0.000531      0.006145      0.002117
     -0.52702     -1.04233     11.89210        -0.001838      0.002761     -0.004155
     -4.37677      1.97578      9.66597        -0.007915      0.034795     -0.002228
      0.72421     -3.49285      7.67809        -0.011895     -0.002545      0.004122
      0.83566      5.58238      6.67478        -0.002514      0.002784      0.003416
      0.78702      1.13135      2.96820         0.001558      0.006640     -0.021896
      0.88842     -1.85368      9.81803         0.003467      0.004513     -0.002864
      0.88016      1.44945      6.81855        -0.000229     -0.000462      0.025580
      1.43376     -4.94511      9.80150        -0.000571     -0.002373      0.001732
      1.92000     -1.17472      7.48257        -0.000717     -0.009379     -0.009959
      1.90665     -0.36481      4.87236        -0.039926      0.004786      0.000514
     -2.07090      1.07563     12.21292        -0.002335      0.003229     -0.000092
     -5.85592     -1.31138      7.23992        -0.003169      0.000882     -0.000477
     -1.77262      5.90243      7.23783        -0.001901     -0.004908      0.007439
     -0.58885     -5.68173      8.17332        -0.000417     -0.010957      0.011674
      3.69079      0.91368      6.69065        -0.005246     -0.001354     -0.004870
      4.55132      3.40744      6.98015        -0.006442      0.001926     -0.004765
     -4.61646     -1.81753      8.16491        -0.006683      0.008591      0.002954
     -1.87831     -0.24368      8.20089        -0.006294      0.004899     -0.000596
     -1.87052     -0.30283     11.36639        -0.005415      0.004614      0.000239
     -0.67879      5.04777      6.40064        -0.003784      0.007994     -0.001646
     -0.59241      1.95194      6.49008         0.006367     -0.007772      0.005297
     -0.54523      1.96721      3.33340         0.001992     -0.002733     -0.001993
      0.72856     -1.93075      8.20777        -0.004045     -0.000658     -0.004396
      0.76174     -1.93012     11.42596        -0.003204      0.003342     -0.006064
      0.86990     -5.00202      8.28777        -0.007246     -0.003221      0.005258
      2.07381      0.25153      3.40377        -0.016223      0.000337     -0.000309
      4.91874      1.88249      6.47788        -0.008456      0.000874      0.001020
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54328229 eV

  ML energy  without entropy=     -320.54328229  ML energy(sigma->0) =     -320.54328229

      MLFF:  cpu time      0.0104: real time      0.0129
     LOOP+:  cpu time      0.0104: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.31032395 E(eV): -.32054328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      786  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36785   -12.69436   -14.43721     1.28571    -1.34598    -0.54599
  in kB     -26.61978   -25.27865   -28.74924     2.56027    -2.68029    -1.08725
  external pressure =      -26.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.88 kB
  Total+kin.   -26.620     -25.279     -28.749       2.560      -2.680      -1.087
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11724      0.25511      6.51373        -0.011231     -0.001242      0.000662
      0.34776     -4.05094      4.77586         0.022872      0.001554     -0.000026
      1.19081     -2.93312      4.73739         0.068223     -0.035892     -0.006115
      0.57586     -2.02508      4.91150         0.030272      0.002686     -0.010436
     -2.30219      4.02848      8.64185         0.022837     -0.021542     -0.000017
      1.92187     -2.97467      5.56345         0.012374     -0.012420      0.002453
     -5.04026     -1.70038      9.73230        -0.003582      0.016496      0.000965
     -4.21764     -3.35773      7.82962        -0.005693      0.002687      0.012380
     -3.34879     -0.84769      7.87457        -0.002033      0.001156     -0.003751
     -1.76533      0.13180      9.79326        -0.008088      0.003227      0.000055
     -1.74139      1.36727      2.42798        -0.007323      0.004137      0.006298
     -1.73779      1.14473      7.36208        -0.004057      0.005516      0.002648
     -0.97014      1.83268      4.89992         0.018510     -0.019333      0.001780
     -0.80855      3.52073      6.93616         0.000855      0.000048     -0.011931
     -0.74799     -1.33365      7.78163        -0.000531      0.006143      0.002122
     -0.52703     -1.04231     11.89208        -0.001838      0.002772     -0.004159
     -4.37682      1.97601      9.66596        -0.007996      0.034996     -0.002192
      0.72413     -3.49287      7.67812        -0.011901     -0.002544      0.004126
      0.83565      5.58240      6.67480        -0.002504      0.002758      0.003399
      0.78703      1.13140      2.96806         0.001549      0.006647     -0.021897
      0.88844     -1.85365      9.81801         0.003466      0.004510     -0.002861
      0.88016      1.44944      6.81872        -0.000225     -0.000444      0.025552
      1.43376     -4.94512      9.80151        -0.000511     -0.002342      0.001733
      1.92000     -1.17478      7.48250        -0.000725     -0.009361     -0.009957
      1.90639     -0.36478      4.87236        -0.040073      0.004741      0.000505
     -2.07091      1.07565     12.21291        -0.002376      0.003219     -0.000095
     -5.85594     -1.31137      7.23992        -0.003178      0.000865     -0.000471
     -1.77263      5.90240      7.23788        -0.001868     -0.004868      0.007428
     -0.58885     -5.68180      8.17340        -0.000430     -0.010944      0.011807
      3.69075      0.91367      6.69061        -0.005251     -0.001373     -0.004978
      4.55128      3.40746      6.98012        -0.006469      0.001915     -0.004770
     -4.61649     -1.81750      8.16492        -0.006684      0.008560      0.002941
     -1.87833     -0.24366      8.20089        -0.006302      0.004892     -0.000605
     -1.87054     -0.30282     11.36639        -0.005426      0.004609      0.000223
     -0.67880      5.04780      6.40063        -0.003780      0.007981     -0.001647
     -0.59238      1.95192      6.49010         0.006362     -0.007767      0.005283
     -0.54522      1.96720      3.33339         0.001969     -0.002737     -0.002000
      0.72854     -1.93075      8.20776        -0.004044     -0.000652     -0.004391
      0.76173     -1.93011     11.42594        -0.003221      0.003327     -0.006062
      0.86987     -5.00203      8.28779        -0.007244     -0.003205      0.005297
      2.07375      0.25153      3.40377        -0.016253      0.000354     -0.000287
      4.91871      1.88250      6.47788        -0.008454      0.000870      0.000990
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54346711 eV

  ML energy  without entropy=     -320.54346711  ML energy(sigma->0) =     -320.54346711

      MLFF:  cpu time      0.0114: real time      0.0121
     LOOP+:  cpu time      0.0114: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.31221807 E(eV): -.32054347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      787  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36830   -12.69567   -14.43747     1.28431    -1.34576    -0.54637
  in kB     -26.62068   -25.28124   -28.74974     2.55748    -2.67986    -1.08801
  external pressure =      -26.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.88 kB
  Total+kin.   -26.620     -25.281     -28.750       2.557      -2.680      -1.088
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11719      0.25510      6.51373        -0.011267     -0.001245      0.000615
      0.34796     -4.05093      4.77586         0.022873      0.001641      0.000014
      1.19140     -2.93343      4.73734         0.068409     -0.035985     -0.006098
      0.57691     -2.02499      4.91113         0.030403      0.002715     -0.010440
     -2.30140      4.02773      8.64185         0.022887     -0.021619     -0.000011
      1.92230     -2.97510      5.56354         0.012419     -0.012483      0.002456
     -5.04028     -1.70027      9.73231        -0.003575      0.016451      0.000963
     -4.21768     -3.35771      7.82970        -0.005697      0.002675      0.012352
     -3.34880     -0.84768      7.87455        -0.002036      0.001146     -0.003751
     -1.76539      0.13182      9.79326        -0.008095      0.003235      0.000049
     -1.74144      1.36729      2.42802        -0.007352      0.004123      0.006322
     -1.73781      1.14477      7.36210        -0.004049      0.005501      0.002630
     -0.97002      1.83255      4.89993         0.018506     -0.019302      0.001777
     -0.80854      3.52073      6.93608         0.000836      0.000047     -0.011898
     -0.74799     -1.33361      7.78164        -0.000531      0.006141      0.002126
     -0.52704     -1.04229     11.89205        -0.001838      0.002783     -0.004164
     -4.37687      1.97623      9.66594        -0.008078      0.035198     -0.002155
      0.72405     -3.49289      7.67815        -0.011906     -0.002543      0.004131
      0.83563      5.58241      6.67482        -0.002493      0.002732      0.003381
      0.78704      1.13144      2.96792         0.001541      0.006654     -0.021899
      0.88847     -1.85362      9.81799         0.003465      0.004506     -0.002859
      0.88016      1.44944      6.81889        -0.000220     -0.000426      0.025524
      1.43375     -4.94514      9.80152        -0.000452     -0.002310      0.001735
      1.91999     -1.17484      7.48244        -0.000734     -0.009343     -0.009955
      1.90613     -0.36475      4.87237        -0.040220      0.004697      0.000496
     -2.07093      1.07567     12.21291        -0.002417      0.003208     -0.000098
     -5.85596     -1.31136      7.23991        -0.003186      0.000849     -0.000465
     -1.77264      5.90236      7.23793        -0.001834     -0.004828      0.007418
     -0.58885     -5.68187      8.17347        -0.000442     -0.010932      0.011940
      3.69072      0.91367      6.69058        -0.005257     -0.001392     -0.005086
      4.55123      3.40747      6.98009        -0.006497      0.001904     -0.004776
     -4.61651     -1.81747      8.16494        -0.006685      0.008529      0.002929
     -1.87836     -0.24364      8.20089        -0.006311      0.004885     -0.000613
     -1.87056     -0.30280     11.36639        -0.005438      0.004604      0.000207
     -0.67882      5.04783      6.40063        -0.003777      0.007968     -0.001647
     -0.59236      1.95189      6.49012         0.006358     -0.007762      0.005269
     -0.54521      1.96719      3.33338         0.001946     -0.002741     -0.002007
      0.72853     -1.93075      8.20774        -0.004043     -0.000645     -0.004386
      0.76171     -1.93010     11.42591        -0.003238      0.003313     -0.006059
      0.86984     -5.00204      8.28781        -0.007242     -0.003188      0.005336
      2.07369      0.25153      3.40377        -0.016283      0.000371     -0.000265
      4.91868      1.88250      6.47789        -0.008452      0.000865      0.000960
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54365246 eV

  ML energy  without entropy=     -320.54365246  ML energy(sigma->0) =     -320.54365246

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.31411346 E(eV): -.32054365E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      788  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36876   -12.69697   -14.43773     1.28291    -1.34555    -0.54675
  in kB     -26.62159   -25.28384   -28.75026     2.55469    -2.67943    -1.08876
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -26.621     -25.284     -28.750       2.555      -2.679      -1.089
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11715      0.25510      6.51373        -0.011304     -0.001248      0.000568
      0.34815     -4.05092      4.77585         0.022874      0.001729      0.000055
      1.19200     -2.93374      4.73729         0.068595     -0.036079     -0.006081
      0.57796     -2.02490      4.91077         0.030535      0.002745     -0.010446
     -2.30061      4.02698      8.64185         0.022938     -0.021696     -0.000005
      1.92273     -2.97553      5.56362         0.012464     -0.012546      0.002460
     -5.04030     -1.70017      9.73232        -0.003568      0.016406      0.000961
     -4.21772     -3.35770      7.82978        -0.005700      0.002663      0.012323
     -3.34882     -0.84768      7.87453        -0.002039      0.001136     -0.003750
     -1.76544      0.13184      9.79326        -0.008102      0.003243      0.000042
     -1.74149      1.36732      2.42806        -0.007380      0.004109      0.006345
     -1.73784      1.14481      7.36212        -0.004041      0.005487      0.002612
     -0.96990      1.83243      4.89994         0.018502     -0.019271      0.001775
     -0.80854      3.52074      6.93600         0.000816      0.000046     -0.011865
     -0.74800     -1.33357      7.78166        -0.000531      0.006139      0.002131
     -0.52705     -1.04227     11.89202        -0.001839      0.002794     -0.004169
     -4.37692      1.97646      9.66593        -0.008160      0.035400     -0.002119
      0.72398     -3.49290      7.67818        -0.011911     -0.002542      0.004135
      0.83561      5.58243      6.67485        -0.002483      0.002706      0.003363
      0.78705      1.13148      2.96777         0.001533      0.006661     -0.021901
      0.88849     -1.85359      9.81797         0.003464      0.004502     -0.002856
      0.88016      1.44944      6.81906        -0.000216     -0.000408      0.025496
      1.43375     -4.94515      9.80153        -0.000392     -0.002279      0.001736
      1.91999     -1.17491      7.48237        -0.000742     -0.009325     -0.009953
      1.90586     -0.36472      4.87237        -0.040368      0.004653      0.000488
     -2.07094      1.07570     12.21291        -0.002458      0.003197     -0.000102
     -5.85598     -1.31136      7.23991        -0.003194      0.000832     -0.000459
     -1.77266      5.90233      7.23798        -0.001800     -0.004788      0.007407
     -0.58885     -5.68195      8.17355        -0.000455     -0.010919      0.012074
      3.69068      0.91366      6.69055        -0.005262     -0.001412     -0.005193
      4.55119      3.40748      6.98006        -0.006524      0.001893     -0.004781
     -4.61654     -1.81744      8.16495        -0.006685      0.008499      0.002918
     -1.87838     -0.24363      8.20088        -0.006319      0.004878     -0.000621
     -1.87058     -0.30278     11.36639        -0.005450      0.004600      0.000192
     -0.67883      5.04786      6.40062        -0.003774      0.007955     -0.001648
     -0.59234      1.95186      6.49014         0.006354     -0.007757      0.005255
     -0.54520      1.96718      3.33338         0.001924     -0.002745     -0.002014
      0.72851     -1.93076      8.20772        -0.004042     -0.000639     -0.004381
      0.76170     -1.93008     11.42589        -0.003255      0.003298     -0.006057
      0.86982     -5.00206      8.28783        -0.007240     -0.003171      0.005375
      2.07363      0.25153      3.40377        -0.016314      0.000389     -0.000243
      4.91865      1.88250      6.47789        -0.008450      0.000861      0.000930
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54383836 eV

  ML energy  without entropy=     -320.54383836  ML energy(sigma->0) =     -320.54383836

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.31601013 E(eV): -.32054384E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      789  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36922   -12.69828   -14.43799     1.28150    -1.34533    -0.54712
  in kB     -26.62252   -25.28645   -28.75079     2.55189    -2.67899    -1.08949
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -26.622     -25.286     -28.751       2.552      -2.679      -1.090
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11711      0.25509      6.51373        -0.011341     -0.001250      0.000522
      0.34835     -4.05091      4.77585         0.022875      0.001817      0.000096
      1.19259     -2.93405      4.73723         0.068783     -0.036174     -0.006064
      0.57901     -2.02480      4.91041         0.030668      0.002775     -0.010451
     -2.29981      4.02623      8.64185         0.022988     -0.021773      0.000002
      1.92316     -2.97596      5.56371         0.012508     -0.012610      0.002463
     -5.04033     -1.70006      9.73232        -0.003562      0.016362      0.000959
     -4.21775     -3.35768      7.82986        -0.005704      0.002651      0.012294
     -3.34883     -0.84767      7.87450        -0.002043      0.001126     -0.003749
     -1.76549      0.13186      9.79326        -0.008109      0.003251      0.000036
     -1.74154      1.36735      2.42810        -0.007409      0.004095      0.006368
     -1.73787      1.14484      7.36214        -0.004033      0.005473      0.002594
     -0.96978      1.83230      4.89995         0.018498     -0.019240      0.001772
     -0.80853      3.52074      6.93592         0.000796      0.000045     -0.011831
     -0.74800     -1.33353      7.78167        -0.000531      0.006137      0.002136
     -0.52706     -1.04225     11.89200        -0.001839      0.002805     -0.004173
     -4.37698      1.97669      9.66591        -0.008243      0.035603     -0.002082
      0.72390     -3.49292      7.67820        -0.011916     -0.002541      0.004140
      0.83560      5.58245      6.67487        -0.002472      0.002681      0.003346
      0.78706      1.13153      2.96763         0.001525      0.006669     -0.021903
      0.88851     -1.85356      9.81795         0.003464      0.004499     -0.002854
      0.88015      1.44943      6.81922        -0.000211     -0.000390      0.025469
      1.43375     -4.94517      9.80154        -0.000333     -0.002248      0.001737
      1.91998     -1.17497      7.48231        -0.000751     -0.009306     -0.009951
      1.90560     -0.36469      4.87237        -0.040517      0.004609      0.000479
     -2.07096      1.07572     12.21291        -0.002499      0.003186     -0.000105
     -5.85600     -1.31135      7.23991        -0.003203      0.000816     -0.000453
     -1.77267      5.90230      7.23803        -0.001766     -0.004748      0.007397
     -0.58886     -5.68202      8.17363        -0.000468     -0.010906      0.012207
      3.69065      0.91365      6.69052        -0.005267     -0.001431     -0.005301
      4.55115      3.40750      6.98003        -0.006551      0.001882     -0.004787
     -4.61656     -1.81741      8.16496        -0.006686      0.008469      0.002906
     -1.87840     -0.24361      8.20088        -0.006327      0.004870     -0.000630
     -1.87060     -0.30277     11.36639        -0.005462      0.004595      0.000176
     -0.67884      5.04789      6.40062        -0.003772      0.007943     -0.001648
     -0.59231      1.95183      6.49016         0.006350     -0.007752      0.005241
     -0.54520      1.96717      3.33337         0.001901     -0.002748     -0.002021
      0.72850     -1.93076      8.20771        -0.004041     -0.000632     -0.004377
      0.76169     -1.93007     11.42587        -0.003272      0.003284     -0.006054
      0.86979     -5.00207      8.28785        -0.007238     -0.003155      0.005414
      2.07357      0.25153      3.40377        -0.016344      0.000406     -0.000221
      4.91861      1.88251      6.47790        -0.008448      0.000857      0.000901
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54402479 eV

  ML energy  without entropy=     -320.54402479  ML energy(sigma->0) =     -320.54402479

      MLFF:  cpu time      0.0099: real time      0.0157
     LOOP+:  cpu time      0.0099: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.31790809 E(eV): -.32054402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      790  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36970   -12.69959   -14.43826     1.28009    -1.34511    -0.54748
  in kB     -26.62346   -25.28906   -28.75132     2.54908    -2.67856    -1.09022
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -26.623     -25.289     -28.751       2.549      -2.679      -1.090
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11706      0.25509      6.51374        -0.011378     -0.001252      0.000476
      0.34855     -4.05089      4.77585         0.022876      0.001905      0.000137
      1.19318     -2.93436      4.73718         0.068972     -0.036270     -0.006047
      0.58006     -2.02471      4.91005         0.030801      0.002806     -0.010457
     -2.29902      4.02549      8.64185         0.023040     -0.021851      0.000008
      1.92359     -2.97639      5.56379         0.012553     -0.012674      0.002466
     -5.04035     -1.69995      9.73233        -0.003555      0.016317      0.000958
     -4.21779     -3.35766      7.82994        -0.005708      0.002639      0.012266
     -3.34884     -0.84766      7.87448        -0.002046      0.001117     -0.003748
     -1.76554      0.13188      9.79326        -0.008116      0.003260      0.000030
     -1.74158      1.36737      2.42814        -0.007437      0.004081      0.006392
     -1.73789      1.14488      7.36215        -0.004025      0.005458      0.002576
     -0.96966      1.83218      4.89996         0.018495     -0.019209      0.001769
     -0.80853      3.52074      6.93585         0.000776      0.000044     -0.011798
     -0.74800     -1.33349      7.78168        -0.000531      0.006135      0.002140
     -0.52708     -1.04224     11.89197        -0.001840      0.002815     -0.004178
     -4.37703      1.97692      9.66590        -0.008326      0.035806     -0.002044
      0.72382     -3.49294      7.67823        -0.011921     -0.002540      0.004145
      0.83558      5.58247      6.67489        -0.002462      0.002655      0.003328
      0.78707      1.13157      2.96749         0.001517      0.006677     -0.021906
      0.88853     -1.85354      9.81793         0.003464      0.004495     -0.002851
      0.88015      1.44943      6.81939        -0.000206     -0.000371      0.025442
      1.43374     -4.94518      9.80155        -0.000274     -0.002217      0.001738
      1.91998     -1.17503      7.48224        -0.000759     -0.009288     -0.009950
      1.90534     -0.36466      4.87238        -0.040667      0.004565      0.000470
     -2.07097      1.07574     12.21291        -0.002540      0.003175     -0.000108
     -5.85602     -1.31135      7.23990        -0.003211      0.000800     -0.000447
     -1.77268      5.90227      7.23807        -0.001732     -0.004708      0.007387
     -0.58886     -5.68209      8.17371        -0.000481     -0.010894      0.012341
      3.69061      0.91364      6.69049        -0.005273     -0.001449     -0.005408
      4.55111      3.40751      6.98000        -0.006578      0.001871     -0.004792
     -4.61659     -1.81738      8.16497        -0.006687      0.008439      0.002895
     -1.87843     -0.24359      8.20088        -0.006335      0.004863     -0.000638
     -1.87062     -0.30275     11.36639        -0.005474      0.004590      0.000160
     -0.67886      5.04792      6.40061        -0.003769      0.007930     -0.001648
     -0.59229      1.95180      6.49018         0.006347     -0.007747      0.005227
     -0.54519      1.96716      3.33336         0.001879     -0.002751     -0.002029
      0.72848     -1.93076      8.20769        -0.004040     -0.000626     -0.004372
      0.76168     -1.93006     11.42585        -0.003289      0.003270     -0.006052
      0.86976     -5.00208      8.28787        -0.007236     -0.003139      0.005453
      2.07351      0.25153      3.40377        -0.016376      0.000424     -0.000199
      4.91858      1.88251      6.47790        -0.008446      0.000852      0.000871
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54421179 eV

  ML energy  without entropy=     -320.54421179  ML energy(sigma->0) =     -320.54421179

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.31980735 E(eV): -.32054421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      791  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37018   -12.70087   -14.43853     1.27867    -1.34490    -0.54785
  in kB     -26.62442   -25.29161   -28.75187     2.54625    -2.67813    -1.09094
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -26.624     -25.292     -28.752       2.546      -2.678      -1.091
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11702      0.25508      6.51374        -0.011416     -0.001254      0.000430
      0.34875     -4.05088      4.77585         0.022876      0.001993      0.000177
      1.19377     -2.93467      4.73713         0.069162     -0.036366     -0.006031
      0.58112     -2.02462      4.90969         0.030933      0.002843     -0.010463
     -2.29823      4.02474      8.64185         0.023091     -0.021931      0.000014
      1.92402     -2.97683      5.56388         0.012597     -0.012739      0.002469
     -5.04037     -1.69985      9.73234        -0.003549      0.016272      0.000956
     -4.21783     -3.35764      7.83002        -0.005711      0.002628      0.012237
     -3.34886     -0.84765      7.87445        -0.002050      0.001107     -0.003747
     -1.76560      0.13190      9.79326        -0.008120      0.003260      0.000023
     -1.74163      1.36740      2.42819        -0.007466      0.004067      0.006415
     -1.73792      1.14491      7.36217        -0.004018      0.005443      0.002557
     -0.96954      1.83205      4.89997         0.018492     -0.019178      0.001767
     -0.80852      3.52074      6.93577         0.000755      0.000042     -0.011764
     -0.74801     -1.33345      7.78170        -0.000532      0.006132      0.002145
     -0.52709     -1.04222     11.89194        -0.001840      0.002826     -0.004183
     -4.37708      1.97715      9.66589        -0.008409      0.036010     -0.002007
      0.72374     -3.49295      7.67826        -0.011926     -0.002539      0.004150
      0.83556      5.58249      6.67491        -0.002451      0.002629      0.003310
      0.78708      1.13161      2.96735         0.001509      0.006685     -0.021909
      0.88856     -1.85351      9.81792         0.003463      0.004492     -0.002849
      0.88015      1.44943      6.81955        -0.000201     -0.000352      0.025415
      1.43374     -4.94520      9.80156        -0.000215     -0.002186      0.001739
      1.91997     -1.17509      7.48218        -0.000768     -0.009270     -0.009948
      1.90508     -0.36463      4.87238        -0.040817      0.004522      0.000462
     -2.07099      1.07576     12.21291        -0.002581      0.003164     -0.000112
     -5.85605     -1.31134      7.23990        -0.003220      0.000784     -0.000441
     -1.77269      5.90224      7.23812        -0.001699     -0.004668      0.007378
     -0.58886     -5.68216      8.17378        -0.000494     -0.010882      0.012474
      3.69058      0.91363      6.69045        -0.005279     -0.001468     -0.005516
      4.55106      3.40752      6.97997        -0.006605      0.001861     -0.004798
     -4.61661     -1.81734      8.16498        -0.006688      0.008409      0.002883
     -1.87845     -0.24357      8.20088        -0.006343      0.004855     -0.000646
     -1.87064     -0.30273     11.36639        -0.005486      0.004584      0.000144
     -0.67887      5.04795      6.40060        -0.003766      0.007916     -0.001648
     -0.59227      1.95177      6.49020         0.006343     -0.007742      0.005213
     -0.54518      1.96715      3.33335         0.001856     -0.002755     -0.002036
      0.72847     -1.93076      8.20767        -0.004040     -0.000619     -0.004367
      0.76167     -1.93005     11.42582        -0.003305      0.003256     -0.006050
      0.86974     -5.00209      8.28789        -0.007234     -0.003123      0.005492
      2.07345      0.25153      3.40376        -0.016407      0.000442     -0.000178
      4.91855      1.88251      6.47790        -0.008444      0.000848      0.000842
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54439934 eV

  ML energy  without entropy=     -320.54439934  ML energy(sigma->0) =     -320.54439934

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.32170793 E(eV): -.32054440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      792  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37067   -12.70219   -14.43881     1.27725    -1.34468    -0.54820
  in kB     -26.62540   -25.29424   -28.75242     2.54343    -2.67770    -1.09164
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -26.625     -25.294     -28.752       2.543      -2.678      -1.092
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11698      0.25508      6.51374        -0.011453     -0.001256      0.000384
      0.34895     -4.05086      4.77586         0.022877      0.002082      0.000218
      1.19436     -2.93498      4.73708         0.069352     -0.036462     -0.006015
      0.58218     -2.02452      4.90933         0.031069      0.002871     -0.010470
     -2.29744      4.02398      8.64185         0.023143     -0.022010      0.000020
      1.92445     -2.97726      5.56396         0.012642     -0.012804      0.002471
     -5.04039     -1.69974      9.73234        -0.003543      0.016227      0.000955
     -4.21786     -3.35763      7.83010        -0.005715      0.002616      0.012209
     -3.34887     -0.84765      7.87443        -0.002053      0.001098     -0.003746
     -1.76565      0.13192      9.79326        -0.008127      0.003268      0.000017
     -1.74168      1.36743      2.42823        -0.007495      0.004054      0.006438
     -1.73795      1.14495      7.36219        -0.004009      0.005428      0.002539
     -0.96942      1.83193      4.89998         0.018490     -0.019148      0.001764
     -0.80852      3.52074      6.93569         0.000735      0.000041     -0.011730
     -0.74801     -1.33341      7.78171        -0.000532      0.006130      0.002150
     -0.52710     -1.04220     11.89191        -0.001841      0.002837     -0.004188
     -4.37713      1.97738      9.66587        -0.008492      0.036215     -0.001969
      0.72367     -3.49297      7.67828        -0.011930     -0.002538      0.004155
      0.83555      5.58250      6.67493        -0.002441      0.002603      0.003292
      0.78709      1.13166      2.96721         0.001501      0.006694     -0.021913
      0.88858     -1.85348      9.81790         0.003463      0.004489     -0.002846
      0.88015      1.44942      6.81972        -0.000196     -0.000333      0.025389
      1.43374     -4.94521      9.80158        -0.000156     -0.002155      0.001741
      1.91997     -1.17515      7.48211        -0.000777     -0.009252     -0.009946
      1.90482     -0.36460      4.87238        -0.040969      0.004479      0.000453
     -2.07101      1.07578     12.21291        -0.002623      0.003153     -0.000115
     -5.85607     -1.31134      7.23990        -0.003228      0.000768     -0.000435
     -1.77270      5.90221      7.23817        -0.001665     -0.004629      0.007368
     -0.58887     -5.68223      8.17386        -0.000507     -0.010870      0.012608
      3.69055      0.91362      6.69042        -0.005284     -0.001487     -0.005623
      4.55102      3.40753      6.97994        -0.006632      0.001850     -0.004804
     -4.61663     -1.81731      8.16499        -0.006690      0.008379      0.002872
     -1.87847     -0.24355      8.20087        -0.006351      0.004848     -0.000655
     -1.87066     -0.30271     11.36639        -0.005498      0.004579      0.000128
     -0.67889      5.04798      6.40060        -0.003764      0.007903     -0.001647
     -0.59224      1.95174      6.49022         0.006339     -0.007737      0.005199
     -0.54518      1.96714      3.33335         0.001834     -0.002757     -0.002044
      0.72845     -1.93076      8.20766        -0.004039     -0.000613     -0.004363
      0.76165     -1.93003     11.42580        -0.003322      0.003243     -0.006048
      0.86971     -5.00210      8.28791        -0.007232     -0.003106      0.005531
      2.07339      0.25154      3.40376        -0.016438      0.000460     -0.000157
      4.91852      1.88252      6.47791        -0.008442      0.000843      0.000812
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54458745 eV

  ML energy  without entropy=     -320.54458745  ML energy(sigma->0) =     -320.54458745

      MLFF:  cpu time      0.0105: real time      0.0225
     LOOP+:  cpu time      0.0105: real time      0.0225

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.32360981 E(eV): -.32054459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      793  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37117   -12.70351   -14.43910     1.27583    -1.34446    -0.54855
  in kB     -26.62640   -25.29687   -28.75298     2.54060    -2.67727    -1.09234
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -26.626     -25.297     -28.753       2.541      -2.677      -1.092
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11693      0.25507      6.51374        -0.011491     -0.001258      0.000338
      0.34914     -4.05084      4.77586         0.022878      0.002172      0.000258
      1.19496     -2.93529      4.73702         0.069543     -0.036558     -0.006000
      0.58324     -2.02442      4.90897         0.031207      0.002899     -0.010477
     -2.29664      4.02323      8.64185         0.023195     -0.022091      0.000026
      1.92488     -2.97770      5.56405         0.012687     -0.012870      0.002474
     -5.04042     -1.69964      9.73235        -0.003537      0.016183      0.000953
     -4.21790     -3.35761      7.83018        -0.005719      0.002605      0.012180
     -3.34888     -0.84764      7.87440        -0.002057      0.001088     -0.003744
     -1.76570      0.13194      9.79326        -0.008134      0.003276      0.000011
     -1.74173      1.36745      2.42827        -0.007523      0.004040      0.006462
     -1.73797      1.14498      7.36220        -0.004001      0.005413      0.002521
     -0.96930      1.83180      4.90000         0.018487     -0.019117      0.001761
     -0.80851      3.52074      6.93562         0.000714      0.000040     -0.011696
     -0.74801     -1.33337      7.78172        -0.000532      0.006127      0.002155
     -0.52711     -1.04218     11.89189        -0.001841      0.002847     -0.004192
     -4.37719      1.97761      9.66586        -0.008576      0.036420     -0.001931
      0.72359     -3.49298      7.67831        -0.011935     -0.002537      0.004159
      0.83553      5.58252      6.67495        -0.002431      0.002577      0.003275
      0.78710      1.13170      2.96707         0.001492      0.006703     -0.021918
      0.88860     -1.85345      9.81788         0.003463      0.004486     -0.002844
      0.88015      1.44942      6.81988        -0.000191     -0.000313      0.025363
      1.43374     -4.94523      9.80159        -0.000097     -0.002124      0.001742
      1.91996     -1.17521      7.48205        -0.000786     -0.009233     -0.009945
      1.90456     -0.36457      4.87238        -0.041121      0.004436      0.000445
     -2.07102      1.07580     12.21291        -0.002664      0.003141     -0.000119
     -5.85609     -1.31133      7.23989        -0.003237      0.000752     -0.000429
     -1.77271      5.90218      7.23822        -0.001632     -0.004590      0.007359
     -0.58887     -5.68230      8.17394        -0.000520     -0.010857      0.012742
      3.69051      0.91361      6.69038        -0.005290     -0.001506     -0.005730
      4.55098      3.40754      6.97990        -0.006659      0.001840     -0.004809
     -4.61666     -1.81728      8.16500        -0.006691      0.008350      0.002861
     -1.87850     -0.24354      8.20087        -0.006359      0.004840     -0.000663
     -1.87068     -0.30270     11.36639        -0.005510      0.004574      0.000113
     -0.67890      5.04801      6.40059        -0.003762      0.007890     -0.001647
     -0.59222      1.95171      6.49024         0.006336     -0.007732      0.005186
     -0.54517      1.96713      3.33334         0.001812     -0.002760     -0.002052
      0.72844     -1.93077      8.20764        -0.004038     -0.000607     -0.004359
      0.76164     -1.93002     11.42578        -0.003339      0.003229     -0.006045
      0.86968     -5.00211      8.28793        -0.007230     -0.003090      0.005570
      2.07333      0.25154      3.40376        -0.016470      0.000478     -0.000136
      4.91849      1.88252      6.47791        -0.008440      0.000839      0.000783
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54477614 eV

  ML energy  without entropy=     -320.54477614  ML energy(sigma->0) =     -320.54477614

      MLFF:  cpu time      0.0101: real time      0.0191
     LOOP+:  cpu time      0.0101: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.32551303 E(eV): -.32054478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      794  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37169   -12.70483   -14.43938     1.27441    -1.34425    -0.54889
  in kB     -26.62742   -25.29950   -28.75356     2.53776    -2.67684    -1.09302
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -26.627     -25.299     -28.754       2.538      -2.677      -1.093
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11689      0.25507      6.51374        -0.011529     -0.001259      0.000293
      0.34934     -4.05083      4.77586         0.022878      0.002261      0.000299
      1.19555     -2.93561      4.73697         0.069735     -0.036656     -0.005985
      0.58430     -2.02433      4.90861         0.031344      0.002928     -0.010485
     -2.29585      4.02248      8.64185         0.023248     -0.022172      0.000032
      1.92531     -2.97814      5.56413         0.012732     -0.012937      0.002477
     -5.04044     -1.69953      9.73235        -0.003531      0.016138      0.000952
     -4.21794     -3.35759      7.83026        -0.005722      0.002593      0.012152
     -3.34889     -0.84763      7.87438        -0.002061      0.001079     -0.003743
     -1.76575      0.13196      9.79326        -0.008140      0.003284      0.000004
     -1.74178      1.36748      2.42831        -0.007552      0.004026      0.006485
     -1.73800      1.14502      7.36222        -0.003993      0.005398      0.002502
     -0.96918      1.83168      4.90001         0.018485     -0.019086      0.001759
     -0.80851      3.52074      6.93554         0.000692      0.000038     -0.011662
     -0.74802     -1.33334      7.78174        -0.000533      0.006124      0.002159
     -0.52712     -1.04216     11.89186        -0.001842      0.002858     -0.004197
     -4.37724      1.97784      9.66585        -0.008660      0.036626     -0.001893
      0.72351     -3.49300      7.67834        -0.011940     -0.002536      0.004164
      0.83552      5.58254      6.67498        -0.002421      0.002550      0.003257
      0.78711      1.13174      2.96692         0.001485      0.006713     -0.021922
      0.88862     -1.85342      9.81786         0.003463      0.004483     -0.002842
      0.88015      1.44942      6.82005        -0.000186     -0.000294      0.025337
      1.43374     -4.94524      9.80160        -0.000039     -0.002094      0.001743
      1.91996     -1.17527      7.48199        -0.000795     -0.009215     -0.009944
      1.90429     -0.36454      4.87239        -0.041275      0.004393      0.000436
     -2.07104      1.07582     12.21291        -0.002706      0.003130     -0.000122
     -5.85611     -1.31133      7.23989        -0.003245      0.000737     -0.000423
     -1.77272      5.90215      7.23827        -0.001598     -0.004550      0.007350
     -0.58887     -5.68237      8.17402        -0.000533     -0.010846      0.012877
      3.69048      0.91360      6.69035        -0.005296     -0.001524     -0.005838
      4.55094      3.40756      6.97987        -0.006685      0.001829     -0.004815
     -4.61668     -1.81725      8.16501        -0.006693      0.008321      0.002850
     -1.87852     -0.24352      8.20087        -0.006367      0.004832     -0.000672
     -1.87070     -0.30268     11.36639        -0.005522      0.004568      0.000097
     -0.67891      5.04804      6.40059        -0.003760      0.007877     -0.001646
     -0.59220      1.95169      6.49026         0.006332     -0.007727      0.005172
     -0.54516      1.96712      3.33333         0.001790     -0.002763     -0.002060
      0.72842     -1.93077      8.20763        -0.004037     -0.000600     -0.004354
      0.76163     -1.93001     11.42576        -0.003355      0.003216     -0.006043
      0.86966     -5.00212      8.28795        -0.007229     -0.003074      0.005609
      2.07327      0.25154      3.40376        -0.016503      0.000497     -0.000115
      4.91846      1.88252      6.47791        -0.008437      0.000835      0.000754
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54496540 eV

  ML energy  without entropy=     -320.54496540  ML energy(sigma->0) =     -320.54496540

      MLFF:  cpu time      0.0111: real time      0.0132
     LOOP+:  cpu time      0.0111: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.32741760 E(eV): -.32054497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      795  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37220   -12.70616   -14.43968     1.27298    -1.34403    -0.54923
  in kB     -26.62845   -25.30213   -28.75414     2.53492    -2.67641    -1.09370
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.89 kB
  Total+kin.   -26.628     -25.302     -28.754       2.535      -2.676      -1.094
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11685      0.25507      6.51375        -0.011567     -0.001260      0.000247
      0.34953     -4.05081      4.77586         0.022879      0.002351      0.000339
      1.19614     -2.93592      4.73692         0.069929     -0.036757     -0.005971
      0.58536     -2.02423      4.90825         0.031482      0.002958     -0.010493
     -2.29506      4.02173      8.64185         0.023301     -0.022254      0.000038
      1.92575     -2.97857      5.56422         0.012777     -0.013004      0.002481
     -5.04046     -1.69943      9.73236        -0.003525      0.016093      0.000951
     -4.21797     -3.35758      7.83034        -0.005726      0.002582      0.012124
     -3.34891     -0.84763      7.87436        -0.002065      0.001070     -0.003741
     -1.76581      0.13199      9.79326        -0.008147      0.003292     -0.000002
     -1.74182      1.36751      2.42835        -0.007581      0.004013      0.006509
     -1.73802      1.14505      7.36224        -0.003985      0.005383      0.002483
     -0.96907      1.83156      4.90002         0.018484     -0.019055      0.001756
     -0.80850      3.52074      6.93547         0.000671      0.000037     -0.011627
     -0.74802     -1.33330      7.78175        -0.000533      0.006121      0.002164
     -0.52714     -1.04214     11.89183        -0.001842      0.002869     -0.004202
     -4.37730      1.97807      9.66583        -0.008745      0.036833     -0.001854
      0.72344     -3.49302      7.67836        -0.011944     -0.002536      0.004169
      0.83550      5.58255      6.67500        -0.002411      0.002524      0.003240
      0.78712      1.13179      2.96678         0.001477      0.006723     -0.021928
      0.88865     -1.85339      9.81784         0.003463      0.004480     -0.002840
      0.88015      1.44942      6.82021        -0.000181     -0.000274      0.025312
      1.43373     -4.94526      9.80161         0.000020     -0.002064      0.001744
      1.91995     -1.17533      7.48192        -0.000804     -0.009197     -0.009943
      1.90403     -0.36451      4.87239        -0.041429      0.004351      0.000428
     -2.07106      1.07584     12.21291        -0.002747      0.003119     -0.000126
     -5.85613     -1.31132      7.23989        -0.003254      0.000722     -0.000417
     -1.77274      5.90212      7.23831        -0.001565     -0.004511      0.007342
     -0.58887     -5.68244      8.17410        -0.000546     -0.010834      0.013011
      3.69044      0.91359      6.69031        -0.005302     -0.001543     -0.005945
      4.55090      3.40757      6.97984        -0.006712      0.001819     -0.004821
     -4.61671     -1.81722      8.16502        -0.006694      0.008291      0.002840
     -1.87854     -0.24350      8.20087        -0.006375      0.004824     -0.000680
     -1.87072     -0.30266     11.36639        -0.005534      0.004562      0.000081
     -0.67893      5.04807      6.40058        -0.003758      0.007864     -0.001645
     -0.59217      1.95166      6.49027         0.006329     -0.007722      0.005158
     -0.54516      1.96711      3.33332         0.001768     -0.002765     -0.002068
      0.72841     -1.93077      8.20761        -0.004037     -0.000594     -0.004350
      0.76162     -1.93000     11.42573        -0.003372      0.003202     -0.006041
      0.86963     -5.00214      8.28797        -0.007227     -0.003059      0.005647
      2.07321      0.25154      3.40376        -0.016535      0.000515     -0.000094
      4.91843      1.88252      6.47791        -0.008435      0.000831      0.000724
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54515525 eV

  ML energy  without entropy=     -320.54515525  ML energy(sigma->0) =     -320.54515525

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.32932352 E(eV): -.32054516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      796  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37273   -12.70748   -14.43997     1.27154    -1.34382    -0.54956
  in kB     -26.62950   -25.30477   -28.75473     2.53206    -2.67598    -1.09436
  external pressure =      -26.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.90 kB
  Total+kin.   -26.629     -25.305     -28.755       2.532      -2.676      -1.094
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11680      0.25506      6.51375        -0.011605     -0.001261      0.000202
      0.34973     -4.05079      4.77586         0.022879      0.002441      0.000379
      1.19673     -2.93623      4.73687         0.070125     -0.036859     -0.005958
      0.58643     -2.02413      4.90789         0.031620      0.002989     -0.010500
     -2.29427      4.02097      8.64185         0.023354     -0.022336      0.000044
      1.92618     -2.97901      5.56430         0.012823     -0.013072      0.002484
     -5.04049     -1.69932      9.73237        -0.003520      0.016049      0.000950
     -4.21801     -3.35756      7.83041        -0.005730      0.002571      0.012096
     -3.34892     -0.84762      7.87433        -0.002069      0.001061     -0.003739
     -1.76586      0.13201      9.79326        -0.008154      0.003299     -0.000008
     -1.74187      1.36753      2.42839        -0.007610      0.003999      0.006532
     -1.73805      1.14509      7.36225        -0.003977      0.005368      0.002465
     -0.96895      1.83143      4.90003         0.018483     -0.019025      0.001753
     -0.80850      3.52074      6.93539         0.000649      0.000035     -0.011593
     -0.74802     -1.33326      7.78177        -0.000534      0.006118      0.002169
     -0.52715     -1.04213     11.89181        -0.001843      0.002879     -0.004207
     -4.37735      1.97830      9.66582        -0.008829      0.037040     -0.001816
      0.72336     -3.49303      7.67839        -0.011949     -0.002535      0.004175
      0.83549      5.58257      6.67502        -0.002401      0.002498      0.003222
      0.78713      1.13183      2.96664         0.001469      0.006733     -0.021933
      0.88867     -1.85336      9.81782         0.003463      0.004477     -0.002837
      0.88015      1.44942      6.82037        -0.000176     -0.000254      0.025287
      1.43373     -4.94527      9.80162         0.000078     -0.002034      0.001745
      1.91995     -1.17539      7.48186        -0.000813     -0.009178     -0.009942
      1.90377     -0.36448      4.87239        -0.041583      0.004309      0.000419
     -2.07107      1.07586     12.21291        -0.002789      0.003107     -0.000129
     -5.85615     -1.31132      7.23989        -0.003263      0.000706     -0.000411
     -1.77275      5.90209      7.23836        -0.001531     -0.004472      0.007333
     -0.58888     -5.68251      8.17418        -0.000559     -0.010822      0.013146
      3.69041      0.91358      6.69027        -0.005308     -0.001561     -0.006053
      4.55085      3.40758      6.97981        -0.006738      0.001808     -0.004827
     -4.61673     -1.81719      8.16503        -0.006696      0.008263      0.002829
     -1.87857     -0.24348      8.20086        -0.006384      0.004816     -0.000689
     -1.87074     -0.30265     11.36639        -0.005546      0.004556      0.000065
     -0.67894      5.04809      6.40057        -0.003757      0.007850     -0.001644
     -0.59215      1.95163      6.49029         0.006326     -0.007717      0.005145
     -0.54515      1.96710      3.33332         0.001745     -0.002767     -0.002076
      0.72839     -1.93077      8.20759        -0.004036     -0.000588     -0.004346
      0.76160     -1.92999     11.42571        -0.003388      0.003189     -0.006039
      0.86960     -5.00215      8.28799        -0.007226     -0.003043      0.005686
      2.07315      0.25154      3.40376        -0.016568      0.000534     -0.000073
      4.91840      1.88253      6.47792        -0.008433      0.000826      0.000695
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54534568 eV

  ML energy  without entropy=     -320.54534568  ML energy(sigma->0) =     -320.54534568

      MLFF:  cpu time      0.0104: real time      0.0370
     LOOP+:  cpu time      0.0104: real time      0.0370

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.33123081 E(eV): -.32054535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      797  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37327   -12.70880   -14.44027     1.27011    -1.34360    -0.54989
  in kB     -26.63057   -25.30740   -28.75533     2.52920    -2.67556    -1.09501
  external pressure =      -26.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.90 kB
  Total+kin.   -26.630     -25.307     -28.755       2.529      -2.676      -1.095
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11676      0.25506      6.51375        -0.011643     -0.001261      0.000158
      0.34992     -4.05077      4.77587         0.022879      0.002531      0.000419
      1.19733     -2.93654      4.73682         0.070321     -0.036963     -0.005945
      0.58749     -2.02403      4.90754         0.031758      0.003021     -0.010508
     -2.29348      4.02022      8.64185         0.023408     -0.022420      0.000050
      1.92661     -2.97945      5.56439         0.012868     -0.013140      0.002487
     -5.04051     -1.69922      9.73237        -0.003514      0.016004      0.000949
     -4.21805     -3.35754      7.83049        -0.005734      0.002560      0.012068
     -3.34893     -0.84761      7.87431        -0.002073      0.001052     -0.003738
     -1.76591      0.13203      9.79326        -0.008160      0.003307     -0.000015
     -1.74192      1.36756      2.42843        -0.007638      0.003986      0.006556
     -1.73807      1.14512      7.36227        -0.003968      0.005352      0.002446
     -0.96883      1.83131      4.90004         0.018482     -0.018994      0.001750
     -0.80849      3.52074      6.93532         0.000627      0.000034     -0.011558
     -0.74803     -1.33322      7.78178        -0.000535      0.006114      0.002174
     -0.52716     -1.04211     11.89178        -0.001843      0.002890     -0.004211
     -4.37741      1.97854      9.66581        -0.008914      0.037248     -0.001777
      0.72328     -3.49305      7.67842        -0.011953     -0.002534      0.004180
      0.83547      5.58259      6.67504        -0.002391      0.002472      0.003204
      0.78714      1.13187      2.96650         0.001461      0.006744     -0.021939
      0.88869     -1.85333      9.81781         0.003463      0.004474     -0.002835
      0.88014      1.44941      6.82053        -0.000170     -0.000233      0.025262
      1.43373     -4.94528      9.80163         0.000137     -0.002004      0.001747
      1.91994     -1.17544      7.48179        -0.000823     -0.009160     -0.009941
      1.90350     -0.36445      4.87240        -0.041739      0.004267      0.000411
     -2.07109      1.07588     12.21291        -0.002830      0.003096     -0.000133
     -5.85617     -1.31131      7.23988        -0.003271      0.000691     -0.000404
     -1.77276      5.90206      7.23841        -0.001498     -0.004433      0.007325
     -0.58888     -5.68258      8.17427        -0.000572     -0.010811      0.013280
      3.69038      0.91357      6.69024        -0.005314     -0.001579     -0.006160
      4.55081      3.40759      6.97978        -0.006765      0.001798     -0.004833
     -4.61676     -1.81716      8.16504        -0.006698      0.008234      0.002819
     -1.87859     -0.24347      8.20086        -0.006392      0.004807     -0.000697
     -1.87076     -0.30263     11.36639        -0.005559      0.004550      0.000049
     -0.67895      5.04812      6.40057        -0.003755      0.007837     -0.001643
     -0.59213      1.95160      6.49031         0.006323     -0.007713      0.005131
     -0.54514      1.96709      3.33331         0.001723     -0.002769     -0.002085
      0.72838     -1.93078      8.20758        -0.004035     -0.000582     -0.004342
      0.76159     -1.92998     11.42569        -0.003404      0.003176     -0.006038
      0.86958     -5.00216      8.28801        -0.007224     -0.003027      0.005725
      2.07309      0.25154      3.40376        -0.016601      0.000554     -0.000053
      4.91837      1.88253      6.47792        -0.008431      0.000822      0.000666
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54553671 eV

  ML energy  without entropy=     -320.54553671  ML energy(sigma->0) =     -320.54553671

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.33313947 E(eV): -.32054554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      798  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37381   -12.71013   -14.44058     1.26866    -1.34339    -0.55021
  in kB     -26.63165   -25.31005   -28.75594     2.52633    -2.67513    -1.09565
  external pressure =      -26.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.90 kB
  Total+kin.   -26.631     -25.310     -28.756       2.526      -2.675      -1.096
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11671      0.25505      6.51375        -0.011682     -0.001261      0.000113
      0.35012     -4.05075      4.77587         0.022879      0.002622      0.000459
      1.19792     -2.93685      4.73677         0.070519     -0.037067     -0.005933
      0.58856     -2.02393      4.90718         0.031897      0.003052     -0.010517
     -2.29269      4.01947      8.64185         0.023462     -0.022504      0.000055
      1.92705     -2.97989      5.56447         0.012914     -0.013208      0.002489
     -5.04053     -1.69912      9.73238        -0.003509      0.015959      0.000948
     -4.21808     -3.35753      7.83057        -0.005738      0.002550      0.012040
     -3.34895     -0.84760      7.87428        -0.002078      0.001043     -0.003736
     -1.76596      0.13205      9.79326        -0.008167      0.003314     -0.000021
     -1.74197      1.36758      2.42847        -0.007667      0.003973      0.006579
     -1.73810      1.14516      7.36228        -0.003960      0.005337      0.002427
     -0.96871      1.83119      4.90005         0.018481     -0.018963      0.001748
     -0.80849      3.52074      6.93524         0.000605      0.000032     -0.011523
     -0.74803     -1.33318      7.78179        -0.000535      0.006111      0.002179
     -0.52717     -1.04209     11.89175        -0.001844      0.002900     -0.004216
     -4.37746      1.97877      9.66580        -0.009000      0.037457     -0.001737
      0.72321     -3.49307      7.67844        -0.011958     -0.002533      0.004185
      0.83546      5.58260      6.67506        -0.002381      0.002445      0.003187
      0.78715      1.13191      2.96636         0.001454      0.006754     -0.021946
      0.88871     -1.85330      9.81779         0.003463      0.004471     -0.002833
      0.88014      1.44941      6.82069        -0.000165     -0.000212      0.025238
      1.43373     -4.94530      9.80164         0.000195     -0.001974      0.001748
      1.91994     -1.17550      7.48173        -0.000832     -0.009141     -0.009940
      1.90324     -0.36443      4.87240        -0.041896      0.004226      0.000402
     -2.07111      1.07590     12.21291        -0.002872      0.003084     -0.000137
     -5.85619     -1.31131      7.23988        -0.003280      0.000676     -0.000398
     -1.77277      5.90203      7.23845        -0.001464     -0.004394      0.007317
     -0.58888     -5.68265      8.17435        -0.000585     -0.010799      0.013415
      3.69034      0.91356      6.69020        -0.005320     -0.001598     -0.006267
      4.55077      3.40760      6.97975        -0.006791      0.001788     -0.004839
     -4.61678     -1.81713      8.16505        -0.006700      0.008205      0.002809
     -1.87861     -0.24345      8.20086        -0.006400      0.004799     -0.000705
     -1.87078     -0.30261     11.36640        -0.005571      0.004544      0.000034
     -0.67897      5.04815      6.40056        -0.003754      0.007824     -0.001642
     -0.59210      1.95157      6.49033         0.006320     -0.007708      0.005118
     -0.54514      1.96708      3.33330         0.001701     -0.002771     -0.002093
      0.72836     -1.93078      8.20756        -0.004035     -0.000575     -0.004338
      0.76158     -1.92996     11.42567        -0.003420      0.003163     -0.006036
      0.86955     -5.00217      8.28803        -0.007223     -0.003012      0.005764
      2.07303      0.25155      3.40376        -0.016635      0.000573     -0.000033
      4.91834      1.88253      6.47792        -0.008429      0.000818      0.000637
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54572834 eV

  ML energy  without entropy=     -320.54572834  ML energy(sigma->0) =     -320.54572834

      MLFF:  cpu time      0.0119: real time      0.0120
     LOOP+:  cpu time      0.0119: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.33504950 E(eV): -.32054573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      799  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37436   -12.71147   -14.44089     1.26722    -1.34317    -0.55053
  in kB     -26.63275   -25.31271   -28.75656     2.52345    -2.67469    -1.09629
  external pressure =      -26.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.90 kB
  Total+kin.   -26.633     -25.313     -28.757       2.523      -2.675      -1.096
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11667      0.25505      6.51375        -0.011721     -0.001261      0.000069
      0.35031     -4.05073      4.77587         0.022879      0.002713      0.000498
      1.19851     -2.93716      4.73672         0.070717     -0.037172     -0.005920
      0.58963     -2.02383      4.90682         0.032038      0.003084     -0.010525
     -2.29190      4.01871      8.64186         0.023516     -0.022588      0.000060
      1.92748     -2.98034      5.56455         0.012959     -0.013275      0.002491
     -5.04055     -1.69902      9.73238        -0.003503      0.015915      0.000947
     -4.21812     -3.35751      7.83064        -0.005742      0.002539      0.012012
     -3.34896     -0.84760      7.87426        -0.002082      0.001035     -0.003734
     -1.76601      0.13207      9.79326        -0.008173      0.003321     -0.000027
     -1.74202      1.36761      2.42852        -0.007696      0.003960      0.006603
     -1.73812      1.14519      7.36230        -0.003952      0.005321      0.002408
     -0.96860      1.83107      4.90006         0.018481     -0.018933      0.001745
     -0.80848      3.52074      6.93517         0.000582      0.000031     -0.011488
     -0.74803     -1.33314      7.78181        -0.000536      0.006107      0.002184
     -0.52718     -1.04207     11.89173        -0.001845      0.002910     -0.004221
     -4.37752      1.97901      9.66579        -0.009086      0.037666     -0.001698
      0.72313     -3.49308      7.67847        -0.011962     -0.002533      0.004190
      0.83544      5.58262      6.67508        -0.002372      0.002419      0.003169
      0.78716      1.13196      2.96623         0.001447      0.006764     -0.021952
      0.88873     -1.85328      9.81777         0.003464      0.004468     -0.002831
      0.88014      1.44941      6.82085        -0.000159     -0.000191      0.025213
      1.43373     -4.94531      9.80165         0.000253     -0.001944      0.001749
      1.91993     -1.17556      7.48167        -0.000841     -0.009123     -0.009939
      1.90298     -0.36440      4.87240        -0.042053      0.004184      0.000393
     -2.07113      1.07592     12.21291        -0.002914      0.003073     -0.000140
     -5.85621     -1.31130      7.23988        -0.003289      0.000661     -0.000392
     -1.77278      5.90200      7.23850        -0.001431     -0.004355      0.007310
     -0.58889     -5.68272      8.17443        -0.000599     -0.010788      0.013551
      3.69031      0.91355      6.69016        -0.005327     -0.001616     -0.006375
      4.55072      3.40761      6.97972        -0.006817      0.001778     -0.004845
     -4.61680     -1.81710      8.16506        -0.006702      0.008177      0.002799
     -1.87864     -0.24343      8.20086        -0.006408      0.004790     -0.000714
     -1.87080     -0.30260     11.36640        -0.005583      0.004538      0.000018
     -0.67898      5.04818      6.40056        -0.003753      0.007810     -0.001640
     -0.59208      1.95155      6.49035         0.006317     -0.007704      0.005104
     -0.54513      1.96707      3.33329         0.001680     -0.002773     -0.002102
      0.72835     -1.93078      8.20755        -0.004034     -0.000569     -0.004334
      0.76157     -1.92995     11.42565        -0.003436      0.003150     -0.006034
      0.86952     -5.00218      8.28805        -0.007222     -0.002996      0.005802
      2.07297      0.25155      3.40376        -0.016669      0.000593     -0.000013
      4.91831      1.88254      6.47793        -0.008427      0.000814      0.000608
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54592059 eV

  ML energy  without entropy=     -320.54592059  ML energy(sigma->0) =     -320.54592059

      MLFF:  cpu time      0.0101: real time      0.0164
     LOOP+:  cpu time      0.0101: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.33696093 E(eV): -.32054592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      800  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37492   -12.71281   -14.44121     1.26577    -1.34295    -0.55084
  in kB     -26.63387   -25.31538   -28.75720     2.52057    -2.67425    -1.09691
  external pressure =      -26.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.90 kB
  Total+kin.   -26.634     -25.315     -28.757       2.521      -2.674      -1.097
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11663      0.25504      6.51375        -0.011760     -0.001261      0.000025
      0.35050     -4.05071      4.77588         0.022879      0.002804      0.000538
      1.19911     -2.93748      4.73667         0.070916     -0.037277     -0.005909
      0.59070     -2.02372      4.90647         0.032180      0.003114     -0.010535
     -2.29111      4.01795      8.64186         0.023570     -0.022674      0.000066
      1.92791     -2.98078      5.56464         0.013004     -0.013343      0.002493
     -5.04058     -1.69891      9.73239        -0.003498      0.015870      0.000946
     -4.21816     -3.35749      7.83072        -0.005746      0.002529      0.011984
     -3.34897     -0.84759      7.87424        -0.002086      0.001026     -0.003731
     -1.76607      0.13209      9.79326        -0.008179      0.003328     -0.000034
     -1.74206      1.36763      2.42856        -0.007725      0.003946      0.006627
     -1.73815      1.14522      7.36231        -0.003943      0.005306      0.002389
     -0.96848      1.83095      4.90007         0.018481     -0.018902      0.001742
     -0.80848      3.52074      6.93510         0.000560      0.000029     -0.011453
     -0.74804     -1.33310      7.78182        -0.000537      0.006104      0.002189
     -0.52719     -1.04205     11.89170        -0.001846      0.002921     -0.004226
     -4.37758      1.97924      9.66578        -0.009172      0.037876     -0.001658
      0.72306     -3.49310      7.67850        -0.011967     -0.002532      0.004195
      0.83542      5.58263      6.67510        -0.002362      0.002392      0.003152
      0.78717      1.13200      2.96609         0.001441      0.006773     -0.021957
      0.88876     -1.85325      9.81775         0.003464      0.004466     -0.002829
      0.88014      1.44941      6.82101        -0.000153     -0.000170      0.025189
      1.43374     -4.94532      9.80166         0.000311     -0.001914      0.001750
      1.91993     -1.17562      7.48161        -0.000851     -0.009104     -0.009938
      1.90271     -0.36437      4.87240        -0.042211      0.004143      0.000385
     -2.07114      1.07594     12.21290        -0.002956      0.003061     -0.000144
     -5.85623     -1.31130      7.23988        -0.003298      0.000647     -0.000385
     -1.77278      5.90197      7.23855        -0.001398     -0.004317      0.007302
     -0.58889     -5.68278      8.17452        -0.000612     -0.010777      0.013686
      3.69028      0.91354      6.69012        -0.005333     -0.001634     -0.006482
      4.55068      3.40763      6.97969        -0.006843      0.001768     -0.004851
     -4.61683     -1.81707      8.16507        -0.006705      0.008149      0.002789
     -1.87866     -0.24341      8.20085        -0.006416      0.004782     -0.000722
     -1.87082     -0.30258     11.36640        -0.005596      0.004531      0.000002
     -0.67900      5.04821      6.40055        -0.003752      0.007797     -0.001639
     -0.59206      1.95152      6.49037         0.006314     -0.007699      0.005091
     -0.54512      1.96706      3.33329         0.001658     -0.002774     -0.002110
      0.72833     -1.93078      8.20753        -0.004033     -0.000563     -0.004330
      0.76156     -1.92994     11.42563        -0.003452      0.003137     -0.006033
      0.86950     -5.00219      8.28807        -0.007220     -0.002981      0.005841
      2.07291      0.25155      3.40376        -0.016703      0.000613      0.000007
      4.91828      1.88254      6.47793        -0.008424      0.000809      0.000579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54611344 eV

  ML energy  without entropy=     -320.54611344  ML energy(sigma->0) =     -320.54611344

      MLFF:  cpu time      0.0103: real time      0.0194
     LOOP+:  cpu time      0.0103: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.33887376 E(eV): -.32054611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      801  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37549   -12.71415   -14.44154     1.26433    -1.34272    -0.55115
  in kB     -26.63500   -25.31806   -28.75785     2.51769    -2.67381    -1.09753
  external pressure =      -26.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.90 kB
  Total+kin.   -26.635     -25.318     -28.758       2.518      -2.674      -1.098
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11658      0.25504      6.51375        -0.011799     -0.001260     -0.000019
      0.35069     -4.05069      4.77588         0.022880      0.002895      0.000578
      1.19970     -2.93779      4.73662         0.071115     -0.037382     -0.005899
      0.59178     -2.02362      4.90612         0.032322      0.003145     -0.010544
     -2.29032      4.01719      8.64186         0.023625     -0.022760      0.000071
      1.92835     -2.98123      5.56472         0.013050     -0.013409      0.002494
     -5.04060     -1.69881      9.73240        -0.003493      0.015826      0.000946
     -4.21819     -3.35748      7.83080        -0.005750      0.002518      0.011956
     -3.34899     -0.84758      7.87421        -0.002091      0.001018     -0.003729
     -1.76612      0.13211      9.79326        -0.008186      0.003335     -0.000040
     -1.74211      1.36766      2.42860        -0.007753      0.003933      0.006650
     -1.73817      1.14526      7.36233        -0.003934      0.005290      0.002370
     -0.96836      1.83083      4.90009         0.018482     -0.018871      0.001740
     -0.80848      3.52074      6.93503         0.000536      0.000028     -0.011417
     -0.74804     -1.33306      7.78183        -0.000538      0.006100      0.002194
     -0.52721     -1.04203     11.89167        -0.001846      0.002931     -0.004231
     -4.37763      1.97948      9.66576        -0.009259      0.038087     -0.001618
      0.72298     -3.49311      7.67852        -0.011971     -0.002532      0.004201
      0.83541      5.58265      6.67512        -0.002352      0.002366      0.003134
      0.78718      1.13204      2.96595         0.001434      0.006781     -0.021963
      0.88878     -1.85322      9.81773         0.003465      0.004463     -0.002827
      0.88014      1.44941      6.82117        -0.000148     -0.000148      0.025166
      1.43374     -4.94533      9.80168         0.000369     -0.001885      0.001752
      1.91992     -1.17568      7.48154        -0.000860     -0.009085     -0.009938
      1.90245     -0.36434      4.87241        -0.042370      0.004102      0.000377
     -2.07116      1.07596     12.21290        -0.002998      0.003049     -0.000148
     -5.85625     -1.31130      7.23987        -0.003306      0.000632     -0.000379
     -1.77279      5.90195      7.23859        -0.001365     -0.004278      0.007295
     -0.58890     -5.68285      8.17460        -0.000625     -0.010765      0.013822
      3.69024      0.91353      6.69008        -0.005340     -0.001652     -0.006589
      4.55064      3.40764      6.97966        -0.006869      0.001758     -0.004857
     -4.61685     -1.81704      8.16508        -0.006707      0.008121      0.002779
     -1.87868     -0.24340      8.20085        -0.006424      0.004773     -0.000730
     -1.87084     -0.30257     11.36640        -0.005608      0.004525     -0.000014
     -0.67901      5.04824      6.40054        -0.003751      0.007783     -0.001637
     -0.59203      1.95149      6.49039         0.006311     -0.007695      0.005078
     -0.54512      1.96705      3.33328         0.001636     -0.002776     -0.002119
      0.72832     -1.93078      8.20752        -0.004033     -0.000557     -0.004326
      0.76154     -1.92993     11.42560        -0.003468      0.003125     -0.006031
      0.86947     -5.00220      8.28809        -0.007219     -0.002965      0.005880
      2.07285      0.25155      3.40376        -0.016737      0.000633      0.000026
      4.91825      1.88254      6.47793        -0.008422      0.000805      0.000550
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54630691 eV

  ML energy  without entropy=     -320.54630691  ML energy(sigma->0) =     -320.54630691

      MLFF:  cpu time      0.0102: real time      0.0152
     LOOP+:  cpu time      0.0102: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.34078799 E(eV): -.32054631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      802  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37607   -12.71551   -14.44187     1.26287    -1.34250    -0.55146
  in kB     -26.63616   -25.32075   -28.75851     2.51480    -2.67336    -1.09813
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.91 kB
  Total+kin.   -26.636     -25.321     -28.758       2.515      -2.673      -1.098
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11654      0.25503      6.51375        -0.011839     -0.001260     -0.000063
      0.35089     -4.05066      4.77588         0.022880      0.002987      0.000617
      1.20029     -2.93810      4.73657         0.071315     -0.037488     -0.005889
      0.59285     -2.02352      4.90576         0.032466      0.003176     -0.010555
     -2.28953      4.01644      8.64186         0.023680     -0.022847      0.000076
      1.92878     -2.98167      5.56480         0.013096     -0.013476      0.002496
     -5.04062     -1.69871      9.73240        -0.003488      0.015781      0.000945
     -4.21823     -3.35746      7.83087        -0.005754      0.002508      0.011928
     -3.34900     -0.84758      7.87419        -0.002095      0.001009     -0.003727
     -1.76617      0.13213      9.79326        -0.008192      0.003342     -0.000046
     -1.74216      1.36768      2.42864        -0.007782      0.003920      0.006674
     -1.73820      1.14529      7.36235        -0.003926      0.005274      0.002351
     -0.96825      1.83071      4.90010         0.018482     -0.018841      0.001737
     -0.80847      3.52074      6.93495         0.000513      0.000026     -0.011381
     -0.74804     -1.33302      7.78185        -0.000539      0.006096      0.002199
     -0.52722     -1.04202     11.89165        -0.001847      0.002941     -0.004236
     -4.37769      1.97972      9.66575        -0.009346      0.038298     -0.001578
      0.72291     -3.49313      7.67855        -0.011975     -0.002531      0.004206
      0.83539      5.58266      6.67514        -0.002343      0.002339      0.003116
      0.78719      1.13209      2.96581         0.001427      0.006789     -0.021968
      0.88880     -1.85319      9.81772         0.003465      0.004461     -0.002825
      0.88014      1.44941      6.82133        -0.000142     -0.000127      0.025143
      1.43374     -4.94535      9.80169         0.000427     -0.001856      0.001753
      1.91992     -1.17573      7.48148        -0.000870     -0.009067     -0.009938
      1.90218     -0.36432      4.87241        -0.042530      0.004062      0.000368
     -2.07118      1.07598     12.21290        -0.003040      0.003038     -0.000151
     -5.85627     -1.31129      7.23987        -0.003315      0.000618     -0.000372
     -1.77280      5.90192      7.23864        -0.001332     -0.004240      0.007288
     -0.58890     -5.68292      8.17469        -0.000639     -0.010754      0.013957
      3.69021      0.91352      6.69004        -0.005346     -0.001670     -0.006697
      4.55060      3.40765      6.97963        -0.006895      0.001748     -0.004863
     -4.61688     -1.81701      8.16509        -0.006710      0.008093      0.002769
     -1.87871     -0.24338      8.20085        -0.006433      0.004765     -0.000739
     -1.87086     -0.30255     11.36640        -0.005621      0.004518     -0.000030
     -0.67902      5.04826      6.40054        -0.003750      0.007769     -0.001635
     -0.59201      1.95146      6.49041         0.006309     -0.007690      0.005065
     -0.54511      1.96704      3.33327         0.001615     -0.002777     -0.002128
      0.72831     -1.93079      8.20750        -0.004032     -0.000551     -0.004322
      0.76153     -1.92992     11.42558        -0.003484      0.003112     -0.006030
      0.86945     -5.00221      8.28812        -0.007218     -0.002950      0.005918
      2.07279      0.25155      3.40376        -0.016772      0.000653      0.000046
      4.91821      1.88255      6.47793        -0.008420      0.000801      0.000521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54650101 eV

  ML energy  without entropy=     -320.54650101  ML energy(sigma->0) =     -320.54650101

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.34270365 E(eV): -.32054650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      803  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37666   -12.71687   -14.44221     1.26142    -1.34227    -0.55175
  in kB     -26.63732   -25.32346   -28.75918     2.51190    -2.67291    -1.09872
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.91 kB
  Total+kin.   -26.637     -25.323     -28.759       2.512      -2.673      -1.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11650      0.25503      6.51375        -0.011878     -0.001259     -0.000106
      0.35108     -4.05064      4.77589         0.022880      0.003079      0.000657
      1.20088     -2.93841      4.73652         0.071515     -0.037596     -0.005881
      0.59393     -2.02341      4.90541         0.032610      0.003208     -0.010565
     -2.28874      4.01568      8.64186         0.023736     -0.022934      0.000081
      1.92922     -2.98212      5.56489         0.013142     -0.013542      0.002497
     -5.04064     -1.69861      9.73241        -0.003483      0.015737      0.000945
     -4.21827     -3.35745      7.83095        -0.005758      0.002498      0.011900
     -3.34901     -0.84757      7.87417        -0.002100      0.001001     -0.003724
     -1.76622      0.13215      9.79326        -0.008198      0.003349     -0.000053
     -1.74221      1.36771      2.42868        -0.007811      0.003907      0.006698
     -1.73822      1.14533      7.36236        -0.003917      0.005258      0.002331
     -0.96813      1.83059      4.90011         0.018483     -0.018810      0.001734
     -0.80847      3.52074      6.93488         0.000490      0.000024     -0.011346
     -0.74805     -1.33299      7.78186        -0.000540      0.006092      0.002204
     -0.52723     -1.04200     11.89162        -0.001848      0.002951     -0.004241
     -4.37775      1.97995      9.66574        -0.009433      0.038510     -0.001537
      0.72283     -3.49315      7.67857        -0.011980     -0.002531      0.004212
      0.83538      5.58268      6.67516        -0.002333      0.002312      0.003099
      0.78720      1.13213      2.96567         0.001421      0.006797     -0.021974
      0.88882     -1.85316      9.81770         0.003466      0.004459     -0.002823
      0.88014      1.44941      6.82149        -0.000136     -0.000105      0.025119
      1.43374     -4.94536      9.80170         0.000485     -0.001826      0.001754
      1.91991     -1.17579      7.48142        -0.000880     -0.009048     -0.009937
      1.90192     -0.36429      4.87241        -0.042691      0.004022      0.000360
     -2.07120      1.07600     12.21290        -0.003082      0.003026     -0.000155
     -5.85629     -1.31129      7.23987        -0.003324      0.000603     -0.000366
     -1.77281      5.90189      7.23868        -0.001298     -0.004202      0.007281
     -0.58890     -5.68299      8.17477        -0.000652     -0.010744      0.014093
      3.69017      0.91351      6.69000        -0.005353     -0.001688     -0.006804
      4.55055      3.40766      6.97960        -0.006921      0.001738     -0.004869
     -4.61690     -1.81698      8.16510        -0.006713      0.008066      0.002760
     -1.87873     -0.24336      8.20085        -0.006441      0.004756     -0.000747
     -1.87088     -0.30253     11.36640        -0.005634      0.004511     -0.000046
     -0.67904      5.04829      6.40053        -0.003750      0.007756     -0.001633
     -0.59199      1.95144      6.49042         0.006306     -0.007686      0.005051
     -0.54511      1.96703      3.33326         0.001594     -0.002778     -0.002137
      0.72829     -1.93079      8.20748        -0.004032     -0.000545     -0.004318
      0.76152     -1.92991     11.42556        -0.003500      0.003100     -0.006028
      0.86942     -5.00222      8.28814        -0.007217     -0.002935      0.005957
      2.07273      0.25156      3.40376        -0.016806      0.000673      0.000065
      4.91818      1.88255      6.47793        -0.008418      0.000797      0.000492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54669574 eV

  ML energy  without entropy=     -320.54669574  ML energy(sigma->0) =     -320.54669574

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.34462072 E(eV): -.32054670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      804  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37725   -12.71823   -14.44255     1.25996    -1.34204    -0.55205
  in kB     -26.63851   -25.32618   -28.75986     2.50899    -2.67245    -1.09931
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.91 kB
  Total+kin.   -26.638     -25.326     -28.760       2.509      -2.672      -1.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11645      0.25502      6.51375        -0.011918     -0.001257     -0.000150
      0.35127     -4.05062      4.77589         0.022880      0.003171      0.000696
      1.20148     -2.93872      4.73647         0.071716     -0.037703     -0.005873
      0.59501     -2.02331      4.90506         0.032754      0.003239     -0.010576
     -2.28795      4.01492      8.64187         0.023791     -0.023023      0.000086
      1.92966     -2.98257      5.56497         0.013189     -0.013608      0.002498
     -5.04066     -1.69852      9.73241        -0.003478      0.015692      0.000944
     -4.21830     -3.35743      7.83102        -0.005762      0.002488      0.011873
     -3.34903     -0.84757      7.87414        -0.002105      0.000993     -0.003722
     -1.76627      0.13217      9.79326        -0.008205      0.003355     -0.000059
     -1.74226      1.36773      2.42872        -0.007840      0.003894      0.006722
     -1.73825      1.14536      7.36237        -0.003908      0.005242      0.002312
     -0.96801      1.83048      4.90012         0.018484     -0.018780      0.001732
     -0.80847      3.52074      6.93481         0.000466      0.000023     -0.011310
     -0.74805     -1.33295      7.78188        -0.000541      0.006088      0.002209
     -0.52724     -1.04198     11.89159        -0.001849      0.002961     -0.004246
     -4.37781      1.98019      9.66573        -0.009521      0.038723     -0.001497
      0.72276     -3.49316      7.67860        -0.011984     -0.002530      0.004217
      0.83537      5.58269      6.67518        -0.002324      0.002286      0.003081
      0.78720      1.13217      2.96553         0.001414      0.006804     -0.021979
      0.88884     -1.85314      9.81768         0.003467      0.004457     -0.002821
      0.88014      1.44941      6.82165        -0.000130     -0.000082      0.025097
      1.43374     -4.94537      9.80171         0.000543     -0.001797      0.001755
      1.91991     -1.17585      7.48136        -0.000889     -0.009029     -0.009937
      1.90165     -0.36427      4.87241        -0.042852      0.003982      0.000351
     -2.07122      1.07602     12.21290        -0.003124      0.003014     -0.000159
     -5.85631     -1.31128      7.23987        -0.003333      0.000589     -0.000359
     -1.77282      5.90186      7.23873        -0.001265     -0.004163      0.007275
     -0.58891     -5.68305      8.17486        -0.000665     -0.010733      0.014229
      3.69014      0.91350      6.68996        -0.005359     -0.001705     -0.006912
      4.55051      3.40767      6.97957        -0.006947      0.001728     -0.004875
     -4.61693     -1.81695      8.16511        -0.006716      0.008038      0.002751
     -1.87875     -0.24334      8.20084        -0.006449      0.004747     -0.000755
     -1.87090     -0.30252     11.36640        -0.005647      0.004505     -0.000062
     -0.67905      5.04832      6.40053        -0.003750      0.007742     -0.001631
     -0.59197      1.95141      6.49044         0.006304     -0.007682      0.005038
     -0.54510      1.96702      3.33326         0.001573     -0.002780     -0.002147
      0.72828     -1.93079      8.20747        -0.004031     -0.000539     -0.004315
      0.76151     -1.92990     11.42554        -0.003516      0.003087     -0.006027
      0.86940     -5.00223      8.28816        -0.007216     -0.002920      0.005996
      2.07267      0.25156      3.40376        -0.016841      0.000693      0.000085
      4.91815      1.88255      6.47794        -0.008416      0.000793      0.000463
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54689110 eV

  ML energy  without entropy=     -320.54689110  ML energy(sigma->0) =     -320.54689110

      MLFF:  cpu time      0.0104: real time      0.0189
     LOOP+:  cpu time      0.0104: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.34653924 E(eV): -.32054689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      805  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37785   -12.71960   -14.44290     1.25850    -1.34181    -0.55234
  in kB     -26.63970   -25.32891   -28.76056     2.50608    -2.67199    -1.09989
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.91 kB
  Total+kin.   -26.640     -25.329     -28.761       2.506      -2.672      -1.100
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11641      0.25502      6.51375        -0.011958     -0.001256     -0.000193
      0.35146     -4.05059      4.77590         0.022880      0.003264      0.000736
      1.20207     -2.93903      4.73642         0.071919     -0.037812     -0.005867
      0.59609     -2.02320      4.90471         0.032899      0.003271     -0.010588
     -2.28716      4.01416      8.64187         0.023847     -0.023111      0.000091
      1.93009     -2.98302      5.56505         0.013236     -0.013673      0.002499
     -5.04068     -1.69842      9.73242        -0.003474      0.015648      0.000944
     -4.21834     -3.35742      7.83110        -0.005766      0.002478      0.011845
     -3.34904     -0.84756      7.87412        -0.002110      0.000985     -0.003719
     -1.76632      0.13219      9.79326        -0.008211      0.003361     -0.000065
     -1.74231      1.36776      2.42877        -0.007868      0.003881      0.006746
     -1.73827      1.14539      7.36239        -0.003900      0.005225      0.002293
     -0.96790      1.83036      4.90013         0.018486     -0.018749      0.001729
     -0.80846      3.52074      6.93474         0.000442      0.000021     -0.011273
     -0.74805     -1.33291      7.78189        -0.000543      0.006083      0.002214
     -0.52725     -1.04196     11.89157        -0.001850      0.002971     -0.004250
     -4.37786      1.98043      9.66572        -0.009609      0.038936     -0.001456
      0.72268     -3.49318      7.67863        -0.011988     -0.002530      0.004223
      0.83535      5.58271      6.67520        -0.002315      0.002259      0.003064
      0.78721      1.13221      2.96540         0.001407      0.006811     -0.021984
      0.88886     -1.85311      9.81766         0.003468      0.004455     -0.002819
      0.88014      1.44940      6.82180        -0.000124     -0.000060      0.025074
      1.43375     -4.94538      9.80172         0.000601     -0.001769      0.001757
      1.91990     -1.17590      7.48129        -0.000899     -0.009011     -0.009937
      1.90139     -0.36424      4.87242        -0.043015      0.003942      0.000343
     -2.07124      1.07604     12.21290        -0.003166      0.003002     -0.000163
     -5.85634     -1.31128      7.23986        -0.003342      0.000575     -0.000353
     -1.77283      5.90184      7.23878        -0.001232     -0.004125      0.007268
     -0.58891     -5.68312      8.17495        -0.000679     -0.010722      0.014366
      3.69011      0.91349      6.68992        -0.005366     -0.001723     -0.007019
      4.55047      3.40768      6.97954        -0.006973      0.001718     -0.004882
     -4.61695     -1.81692      8.16512        -0.006719      0.008011      0.002741
     -1.87877     -0.24333      8.20084        -0.006457      0.004738     -0.000764
     -1.87092     -0.30250     11.36640        -0.005659      0.004498     -0.000078
     -0.67906      5.04835      6.40052        -0.003750      0.007728     -0.001628
     -0.59194      1.95138      6.49046         0.006302     -0.007677      0.005025
     -0.54509      1.96701      3.33325         0.001552     -0.002781     -0.002156
      0.72826     -1.93079      8.20745        -0.004030     -0.000533     -0.004311
      0.76149     -1.92988     11.42552        -0.003532      0.003075     -0.006026
      0.86937     -5.00224      8.28818        -0.007216     -0.002905      0.006034
      2.07261      0.25156      3.40376        -0.016876      0.000713      0.000104
      4.91812      1.88255      6.47794        -0.008414      0.000789      0.000434
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54708711 eV

  ML energy  without entropy=     -320.54708711  ML energy(sigma->0) =     -320.54708711

      MLFF:  cpu time      0.0134: real time      0.0143
     LOOP+:  cpu time      0.0134: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.34845919 E(eV): -.32054709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      806  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37846   -12.72092   -14.44323     1.25702    -1.34161    -0.55261
  in kB     -26.64090   -25.33154   -28.76122     2.50313    -2.67159    -1.10043
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.91 kB
  Total+kin.   -26.641     -25.331     -28.761       2.503      -2.672      -1.100
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11636      0.25501      6.51375        -0.011998     -0.001254     -0.000236
      0.35165     -4.05057      4.77590         0.022881      0.003357      0.000776
      1.20266     -2.93935      4.73637         0.072122     -0.037921     -0.005861
      0.59718     -2.02310      4.90436         0.033045      0.003303     -0.010600
     -2.28637      4.01339      8.64187         0.023904     -0.023201      0.000095
      1.93053     -2.98347      5.56514         0.013286     -0.013753      0.002509
     -5.04071     -1.69832      9.73243        -0.003469      0.015603      0.000944
     -4.21837     -3.35740      7.83117        -0.005770      0.002468      0.011817
     -3.34905     -0.84755      7.87410        -0.002115      0.000977     -0.003716
     -1.76637      0.13222      9.79326        -0.008217      0.003368     -0.000072
     -1.74236      1.36778      2.42881        -0.007897      0.003868      0.006770
     -1.73830      1.14542      7.36240        -0.003891      0.005209      0.002273
     -0.96778      1.83024      4.90014         0.018488     -0.018719      0.001726
     -0.80846      3.52074      6.93467         0.000418      0.000019     -0.011237
     -0.74806     -1.33287      7.78190        -0.000544      0.006079      0.002219
     -0.52726     -1.04194     11.89154        -0.001851      0.002981     -0.004255
     -4.37792      1.98067      9.66571        -0.009697      0.039150     -0.001415
      0.72261     -3.49319      7.67865        -0.011992     -0.002530      0.004228
      0.83534      5.58272      6.67522        -0.002305      0.002232      0.003046
      0.78722      1.13225      2.96526         0.001395      0.006831     -0.021997
      0.88889     -1.85308      9.81765         0.003469      0.004452     -0.002817
      0.88014      1.44940      6.82196        -0.000117     -0.000037      0.025052
      1.43375     -4.94539      9.80173         0.000658     -0.001740      0.001758
      1.91989     -1.17596      7.48123        -0.000909     -0.008992     -0.009937
      1.90112     -0.36422      4.87242        -0.043178      0.003902      0.000335
     -2.07126      1.07605     12.21290        -0.003209      0.002990     -0.000166
     -5.85636     -1.31128      7.23986        -0.003351      0.000561     -0.000346
     -1.77284      5.90181      7.23882        -0.001199     -0.004087      0.007262
     -0.58892     -5.68319      8.17504        -0.000692     -0.010712      0.014502
      3.69007      0.91348      6.68988        -0.005373     -0.001741     -0.007126
      4.55042      3.40769      6.97951        -0.006998      0.001708     -0.004888
     -4.61697     -1.81690      8.16513        -0.006722      0.007984      0.002732
     -1.87880     -0.24331      8.20084        -0.006466      0.004729     -0.000772
     -1.87094     -0.30248     11.36640        -0.005672      0.004491     -0.000094
     -0.67908      5.04837      6.40051        -0.003750      0.007714     -0.001625
     -0.59192      1.95135      6.49048         0.006300     -0.007673      0.005012
     -0.54509      1.96700      3.33324         0.001531     -0.002782     -0.002166
      0.72825     -1.93079      8.20744        -0.004030     -0.000527     -0.004307
      0.76148     -1.92987     11.42550        -0.003547      0.003063     -0.006024
      0.86934     -5.00226      8.28820        -0.007215     -0.002890      0.006073
      2.07255      0.25156      3.40376        -0.016910      0.000733      0.000123
      4.91809      1.88256      6.47794        -0.008412      0.000785      0.000405
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54728377 eV

  ML energy  without entropy=     -320.54728377  ML energy(sigma->0) =     -320.54728377

      MLFF:  cpu time      0.0134: real time      0.0185
     LOOP+:  cpu time      0.0134: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.35038060 E(eV): -.32054728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      807  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37907   -12.72230   -14.44359     1.25555    -1.34138    -0.55289
  in kB     -26.64213   -25.33428   -28.76194     2.50021    -2.67113    -1.10099
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.91 kB
  Total+kin.   -26.642     -25.334     -28.762       2.500      -2.671      -1.101
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11632      0.25501      6.51375        -0.012038     -0.001252     -0.000278
      0.35184     -4.05054      4.77591         0.022881      0.003450      0.000815
      1.20326     -2.93966      4.73632         0.072328     -0.038031     -0.005854
      0.59826     -2.02299      4.90401         0.033192      0.003335     -0.010612
     -2.28558      4.01263      8.64187         0.023961     -0.023292      0.000099
      1.93097     -2.98392      5.56522         0.013331     -0.013819      0.002508
     -5.04073     -1.69822      9.73243        -0.003465      0.015559      0.000944
     -4.21841     -3.35738      7.83124        -0.005774      0.002458      0.011790
     -3.34907     -0.84755      7.87407        -0.002120      0.000969     -0.003713
     -1.76642      0.13224      9.79326        -0.008223      0.003374     -0.000078
     -1.74240      1.36780      2.42885        -0.007926      0.003855      0.006794
     -1.73832      1.14546      7.36242        -0.003882      0.005192      0.002254
     -0.96767      1.83012      4.90015         0.018490     -0.018688      0.001724
     -0.80846      3.52074      6.93460         0.000393      0.000017     -0.011201
     -0.74806     -1.33283      7.78192        -0.000545      0.006075      0.002224
     -0.52728     -1.04192     11.89151        -0.001852      0.002991     -0.004260
     -4.37798      1.98091      9.66570        -0.009785      0.039365     -0.001373
      0.72253     -3.49321      7.67868        -0.011996     -0.002529      0.004234
      0.83532      5.58274      6.67524        -0.002296      0.002205      0.003029
      0.78723      1.13230      2.96512         0.001389      0.006839     -0.022002
      0.88891     -1.85305      9.81763         0.003470      0.004451     -0.002815
      0.88013      1.44940      6.82212        -0.000111     -0.000014      0.025030
      1.43375     -4.94540      9.80174         0.000716     -0.001711      0.001759
      1.91989     -1.17602      7.48117        -0.000919     -0.008973     -0.009937
      1.90086     -0.36419      4.87242        -0.043342      0.003863      0.000327
     -2.07128      1.07607     12.21290        -0.003251      0.002977     -0.000170
     -5.85638     -1.31127      7.23986        -0.003360      0.000548     -0.000339
     -1.77284      5.90179      7.23887        -0.001166     -0.004049      0.007256
     -0.58892     -5.68326      8.17512        -0.000706     -0.010701      0.014639
      3.69004      0.91347      6.68983        -0.005380     -0.001758     -0.007234
      4.55038      3.40770      6.97948        -0.007024      0.001698     -0.004895
     -4.61700     -1.81687      8.16514        -0.006725      0.007958      0.002724
     -1.87882     -0.24329      8.20084        -0.006474      0.004720     -0.000780
     -1.87096     -0.30247     11.36640        -0.005685      0.004483     -0.000110
     -0.67909      5.04840      6.40051        -0.003750      0.007700     -0.001623
     -0.59190      1.95133      6.49050         0.006298     -0.007669      0.004999
     -0.54508      1.96699      3.33323         0.001511     -0.002783     -0.002175
      0.72823     -1.93080      8.20742        -0.004029     -0.000521     -0.004304
      0.76147     -1.92986     11.42547        -0.003563      0.003051     -0.006023
      0.86932     -5.00227      8.28822        -0.007214     -0.002876      0.006112
      2.07249      0.25157      3.40376        -0.016945      0.000754      0.000142
      4.91807      1.88256      6.47794        -0.008410      0.000781      0.000376
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54748108 eV

  ML energy  without entropy=     -320.54748108  ML energy(sigma->0) =     -320.54748108

      MLFF:  cpu time      0.0112: real time      0.0134
     LOOP+:  cpu time      0.0112: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.35230349 E(eV): -.32054748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      808  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37970   -12.72368   -14.44396     1.25407    -1.34115    -0.55317
  in kB     -26.64337   -25.33702   -28.76267     2.49727    -2.67067    -1.10154
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.91 kB
  Total+kin.   -26.643     -25.337     -28.763       2.497      -2.671      -1.102
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11628      0.25500      6.51375        -0.012079     -0.001249     -0.000321
      0.35203     -4.05051      4.77592         0.022881      0.003544      0.000855
      1.20385     -2.93997      4.73628         0.072535     -0.038142     -0.005846
      0.59935     -2.02288      4.90366         0.033340      0.003367     -0.010625
     -2.28480      4.01187      8.64188         0.024018     -0.023383      0.000104
      1.93140     -2.98437      5.56530         0.013376     -0.013886      0.002506
     -5.04075     -1.69813      9.73244        -0.003461      0.015514      0.000944
     -4.21844     -3.35737      7.83132        -0.005779      0.002448      0.011762
     -3.34908     -0.84754      7.87405        -0.002125      0.000961     -0.003710
     -1.76647      0.13226      9.79326        -0.008229      0.003380     -0.000084
     -1.74245      1.36783      2.42889        -0.007954      0.003842      0.006818
     -1.73835      1.14549      7.36243        -0.003873      0.005176      0.002234
     -0.96755      1.83001      4.90016         0.018492     -0.018658      0.001721
     -0.80845      3.52074      6.93453         0.000368      0.000015     -0.011164
     -0.74806     -1.33280      7.78193        -0.000547      0.006070      0.002229
     -0.52729     -1.04191     11.89149        -0.001853      0.003001     -0.004265
     -4.37804      1.98115      9.66570        -0.009874      0.039581     -0.001332
      0.72246     -3.49322      7.67871        -0.012000     -0.002529      0.004240
      0.83531      5.58275      6.67526        -0.002287      0.002178      0.003011
      0.78724      1.13234      2.96499         0.001382      0.006846     -0.022008
      0.88893     -1.85302      9.81761         0.003471      0.004449     -0.002813
      0.88013      1.44940      6.82227        -0.000105      0.000009      0.025008
      1.43376     -4.94541      9.80175         0.000773     -0.001683      0.001761
      1.91988     -1.17607      7.48111        -0.000930     -0.008954     -0.009938
      1.90059     -0.36417      4.87242        -0.043506      0.003824      0.000318
     -2.07130      1.07609     12.21290        -0.003294      0.002965     -0.000174
     -5.85640     -1.31127      7.23986        -0.003369      0.000534     -0.000332
     -1.77285      5.90176      7.23891        -0.001133     -0.004011      0.007250
     -0.58892     -5.68332      8.17521        -0.000720     -0.010691      0.014776
      3.69001      0.91346      6.68979        -0.005387     -0.001776     -0.007341
      4.55034      3.40771      6.97945        -0.007049      0.001688     -0.004901
     -4.61702     -1.81684      8.16515        -0.006729      0.007931      0.002715
     -1.87884     -0.24328      8.20083        -0.006482      0.004711     -0.000788
     -1.87098     -0.30245     11.36639        -0.005698      0.004476     -0.000127
     -0.67910      5.04843      6.40050        -0.003751      0.007686     -0.001620
     -0.59188      1.95130      6.49051         0.006295     -0.007665      0.004986
     -0.54508      1.96698      3.33323         0.001490     -0.002784     -0.002185
      0.72822     -1.93080      8.20741        -0.004029     -0.000515     -0.004300
      0.76146     -1.92985     11.42545        -0.003578      0.003039     -0.006022
      0.86929     -5.00228      8.28824        -0.007213     -0.002861      0.006150
      2.07243      0.25157      3.40376        -0.016981      0.000775      0.000161
      4.91804      1.88256      6.47794        -0.008408      0.000777      0.000348
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54767905 eV

  ML energy  without entropy=     -320.54767905  ML energy(sigma->0) =     -320.54767905

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.35422786 E(eV): -.32054768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      809  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38035   -12.72506   -14.44433     1.25260    -1.34092    -0.55344
  in kB     -26.64467   -25.33978   -28.76341     2.49434    -2.67020    -1.10208
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.92 kB
  Total+kin.   -26.644     -25.340     -28.763       2.494      -2.670      -1.102
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11623      0.25500      6.51375        -0.012120     -0.001247     -0.000363
      0.35221     -4.05048      4.77592         0.022879      0.003638      0.000894
      1.20444     -2.94028      4.73623         0.072742     -0.038254     -0.005841
      0.60044     -2.02277      4.90331         0.033488      0.003399     -0.010639
     -2.28401      4.01110      8.64188         0.024075     -0.023475      0.000108
      1.93184     -2.98482      5.56539         0.013421     -0.013953      0.002506
     -5.04077     -1.69803      9.73244        -0.003456      0.015470      0.000944
     -4.21848     -3.35735      7.83139        -0.005783      0.002439      0.011735
     -3.34909     -0.84753      7.87403        -0.002130      0.000954     -0.003707
     -1.76653      0.13228      9.79326        -0.008235      0.003386     -0.000091
     -1.74250      1.36785      2.42893        -0.007983      0.003829      0.006842
     -1.73837      1.14552      7.36245        -0.003864      0.005159      0.002214
     -0.96744      1.82989      4.90017         0.018495     -0.018627      0.001719
     -0.80845      3.52074      6.93446         0.000343      0.000013     -0.011127
     -0.74807     -1.33276      7.78194        -0.000548      0.006065      0.002234
     -0.52730     -1.04189     11.89146        -0.001854      0.003011     -0.004270
     -4.37810      1.98140      9.66569        -0.009963      0.039797     -0.001290
      0.72238     -3.49324      7.67873        -0.012004     -0.002529      0.004246
      0.83529      5.58276      6.67528        -0.002278      0.002151      0.002993
      0.78725      1.13238      2.96485         0.001375      0.006853     -0.022014
      0.88895     -1.85300      9.81759         0.003472      0.004447     -0.002811
      0.88013      1.44940      6.82243        -0.000098      0.000033      0.024987
      1.43376     -4.94543      9.80176         0.000831     -0.001654      0.001762
      1.91988     -1.17613      7.48105        -0.000940     -0.008935     -0.009938
      1.90032     -0.36414      4.87242        -0.043672      0.003785      0.000310
     -2.07132      1.07611     12.21290        -0.003336      0.002953     -0.000178
     -5.85642     -1.31126      7.23985        -0.003378      0.000520     -0.000326
     -1.77286      5.90174      7.23896        -0.001100     -0.003974      0.007245
     -0.58893     -5.68339      8.17530        -0.000733     -0.010681      0.014913
      3.68997      0.91345      6.68974        -0.005394     -0.001793     -0.007449
      4.55029      3.40772      6.97942        -0.007074      0.001679     -0.004907
     -4.61704     -1.81681      8.16516        -0.006733      0.007904      0.002706
     -1.87887     -0.24326      8.20083        -0.006490      0.004701     -0.000797
     -1.87100     -0.30244     11.36639        -0.005712      0.004469     -0.000143
     -0.67912      5.04846      6.40050        -0.003751      0.007672     -0.001617
     -0.59186      1.95127      6.49053         0.006294     -0.007661      0.004974
     -0.54507      1.96697      3.33322         0.001469     -0.002784     -0.002194
      0.72821     -1.93080      8.20739        -0.004026     -0.000510     -0.004297
      0.76144     -1.92984     11.42543        -0.003594      0.003027     -0.006021
      0.86927     -5.00229      8.28826        -0.007212     -0.002846      0.006189
      2.07237      0.25157      3.40376        -0.017017      0.000795      0.000179
      4.91801      1.88257      6.47794        -0.008406      0.000773      0.000319
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54787769 eV

  ML energy  without entropy=     -320.54787769  ML energy(sigma->0) =     -320.54787769

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.35615370 E(eV): -.32054788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      810  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38099   -12.72645   -14.44471     1.25111    -1.34068    -0.55370
  in kB     -26.64594   -25.34254   -28.76416     2.49138    -2.66974    -1.10261
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.92 kB
  Total+kin.   -26.646     -25.342     -28.764       2.491      -2.670      -1.103
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11619      0.25500      6.51375        -0.012161     -0.001244     -0.000405
      0.35240     -4.05046      4.77593         0.022879      0.003733      0.000933
      1.20504     -2.94059      4.73618         0.072949     -0.038366     -0.005837
      0.60153     -2.02266      4.90296         0.033637      0.003431     -0.010652
     -2.28322      4.01034      8.64188         0.024133     -0.023567      0.000112
      1.93228     -2.98528      5.56547         0.013468     -0.014022      0.002507
     -5.04079     -1.69793      9.73245        -0.003452      0.015425      0.000944
     -4.21852     -3.35734      7.83146        -0.005787      0.002429      0.011708
     -3.34910     -0.84753      7.87400        -0.002135      0.000946     -0.003704
     -1.76658      0.13230      9.79326        -0.008241      0.003392     -0.000097
     -1.74255      1.36788      2.42897        -0.008012      0.003817      0.006866
     -1.73839      1.14555      7.36246        -0.003855      0.005142      0.002194
     -0.96733      1.82978      4.90018         0.018498     -0.018597      0.001716
     -0.80845      3.52074      6.93439         0.000318      0.000011     -0.011090
     -0.74807     -1.33272      7.78196        -0.000549      0.006060      0.002239
     -0.52731     -1.04187     11.89144        -0.001855      0.003021     -0.004275
     -4.37816      1.98164      9.66568        -0.010053      0.040014     -0.001248
      0.72231     -3.49326      7.67876        -0.012008     -0.002529      0.004251
      0.83528      5.58278      6.67529        -0.002269      0.002123      0.002976
      0.78726      1.13242      2.96472         0.001368      0.006862     -0.022021
      0.88897     -1.85297      9.81758         0.003474      0.004445     -0.002810
      0.88013      1.44940      6.82258        -0.000091      0.000056      0.024966
      1.43376     -4.94544      9.80177         0.000888     -0.001626      0.001763
      1.91987     -1.17618      7.48099        -0.000951     -0.008916     -0.009939
      1.90006     -0.36412      4.87243        -0.043838      0.003747      0.000302
     -2.07134      1.07613     12.21290        -0.003379      0.002940     -0.000182
     -5.85644     -1.31126      7.23985        -0.003387      0.000507     -0.000319
     -1.77287      5.90171      7.23900        -0.001067     -0.003936      0.007240
     -0.58893     -5.68345      8.17539        -0.000747     -0.010671      0.015050
      3.68994      0.91344      6.68970        -0.005401     -0.001811     -0.007556
      4.55025      3.40773      6.97939        -0.007100      0.001669     -0.004914
     -4.61707     -1.81678      8.16517        -0.006736      0.007878      0.002698
     -1.87889     -0.24324      8.20083        -0.006499      0.004692     -0.000805
     -1.87102     -0.30242     11.36639        -0.005725      0.004461     -0.000159
     -0.67913      5.04848      6.40049        -0.003752      0.007658     -0.001614
     -0.59183      1.95125      6.49055         0.006292     -0.007657      0.004961
     -0.54507      1.96696      3.33321         0.001448     -0.002785     -0.002204
      0.72819     -1.93080      8.20738        -0.004026     -0.000504     -0.004293
      0.76143     -1.92983     11.42541        -0.003609      0.003015     -0.006020
      0.86924     -5.00230      8.28829        -0.007212     -0.002832      0.006228
      2.07231      0.25157      3.40376        -0.017053      0.000816      0.000198
      4.91798      1.88257      6.47795        -0.008404      0.000769      0.000290
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54807699 eV

  ML energy  without entropy=     -320.54807699  ML energy(sigma->0) =     -320.54807699

      MLFF:  cpu time      0.0102: real time      0.0307
     LOOP+:  cpu time      0.0102: real time      0.0307

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.35808104 E(eV): -.32054808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      811  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38163   -12.72783   -14.44509     1.24962    -1.34045    -0.55396
  in kB     -26.64723   -25.34530   -28.76491     2.48841    -2.66928    -1.10312
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.92 kB
  Total+kin.   -26.647     -25.345     -28.765       2.488      -2.669      -1.103
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11614      0.25499      6.51375        -0.012202     -0.001241     -0.000447
      0.35259     -4.05043      4.77594         0.022880      0.003828      0.000973
      1.20563     -2.94091      4.73613         0.073157     -0.038479     -0.005835
      0.60262     -2.02255      4.90261         0.033787      0.003463     -0.010666
     -2.28244      4.00957      8.64189         0.024191     -0.023661      0.000116
      1.93272     -2.98573      5.56555         0.013516     -0.014091      0.002509
     -5.04081     -1.69784      9.73245        -0.003448      0.015381      0.000945
     -4.21855     -3.35732      7.83154        -0.005791      0.002420      0.011680
     -3.34912     -0.84752      7.87398        -0.002140      0.000939     -0.003701
     -1.76663      0.13232      9.79326        -0.008247      0.003398     -0.000103
     -1.74260      1.36790      2.42902        -0.008041      0.003804      0.006891
     -1.73842      1.14558      7.36247        -0.003845      0.005125      0.002175
     -0.96721      1.82966      4.90019         0.018502     -0.018566      0.001713
     -0.80845      3.52074      6.93432         0.000292      0.000009     -0.011052
     -0.74807     -1.33268      7.78197        -0.000551      0.006055      0.002245
     -0.52732     -1.04185     11.89141        -0.001856      0.003030     -0.004280
     -4.37822      1.98188      9.66567        -0.010142      0.040232     -0.001206
      0.72224     -3.49327      7.67878        -0.012012     -0.002529      0.004257
      0.83527      5.58279      6.67531        -0.002260      0.002096      0.002958
      0.78726      1.13247      2.96458         0.001361      0.006870     -0.022028
      0.88899     -1.85294      9.81756         0.003475      0.004444     -0.002808
      0.88013      1.44940      6.82273        -0.000085      0.000080      0.024945
      1.43377     -4.94545      9.80178         0.000946     -0.001598      0.001765
      1.91987     -1.17624      7.48092        -0.000962     -0.008897     -0.009939
      1.89979     -0.36410      4.87243        -0.044005      0.003708      0.000294
     -2.07136      1.07615     12.21289        -0.003422      0.002928     -0.000186
     -5.85646     -1.31126      7.23985        -0.003397      0.000494     -0.000312
     -1.77287      5.90169      7.23904        -0.001034     -0.003898      0.007234
     -0.58894     -5.68352      8.17548        -0.000761     -0.010661      0.015188
      3.68991      0.91343      6.68965        -0.005408     -0.001828     -0.007664
      4.55021      3.40774      6.97936        -0.007125      0.001660     -0.004921
     -4.61709     -1.81676      8.16518        -0.006740      0.007852      0.002689
     -1.87891     -0.24323      8.20083        -0.006507      0.004682     -0.000813
     -1.87104     -0.30241     11.36639        -0.005738      0.004453     -0.000175
     -0.67914      5.04851      6.40049        -0.003753      0.007644     -0.001610
     -0.59181      1.95122      6.49057         0.006290     -0.007653      0.004948
     -0.54506      1.96695      3.33320         0.001428     -0.002785     -0.002214
      0.72818     -1.93080      8.20736        -0.004026     -0.000498     -0.004290
      0.76142     -1.92982     11.42539        -0.003625      0.003004     -0.006019
      0.86922     -5.00231      8.28831        -0.007211     -0.002817      0.006266
      2.07225      0.25158      3.40376        -0.017089      0.000838      0.000216
      4.91795      1.88257      6.47795        -0.008402      0.000765      0.000262
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54827698 eV

  ML energy  without entropy=     -320.54827698  ML energy(sigma->0) =     -320.54827698

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.36000987 E(eV): -.32054828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      812  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38229   -12.72922   -14.44547     1.24813    -1.34022    -0.55421
  in kB     -26.64853   -25.34807   -28.76568     2.48544    -2.66881    -1.10361
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.92 kB
  Total+kin.   -26.648     -25.348     -28.766       2.485      -2.669      -1.104
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11610      0.25499      6.51374        -0.012243     -0.001238     -0.000488
      0.35278     -4.05040      4.77594         0.022881      0.003923      0.001013
      1.20623     -2.94122      4.73608         0.073365     -0.038593     -0.005833
      0.60372     -2.02244      4.90226         0.033936      0.003494     -0.010680
     -2.28165      4.00880      8.64189         0.024249     -0.023755      0.000120
      1.93316     -2.98619      5.56563         0.013564     -0.014161      0.002511
     -5.04083     -1.69774      9.73246        -0.003444      0.015337      0.000945
     -4.21859     -3.35731      7.83161        -0.005795      0.002410      0.011653
     -3.34913     -0.84752      7.87396        -0.002146      0.000931     -0.003697
     -1.76668      0.13234      9.79326        -0.008253      0.003404     -0.000110
     -1.74265      1.36792      2.42906        -0.008069      0.003791      0.006915
     -1.73844      1.14562      7.36249        -0.003836      0.005108      0.002155
     -0.96710      1.82955      4.90020         0.018506     -0.018535      0.001710
     -0.80845      3.52074      6.93425         0.000266      0.000007     -0.011015
     -0.74808     -1.33265      7.78199        -0.000552      0.006050      0.002250
     -0.52733     -1.04183     11.89138        -0.001857      0.003040     -0.004285
     -4.37828      1.98213      9.66566        -0.010232      0.040450     -0.001163
      0.72216     -3.49329      7.67881        -0.012016     -0.002529      0.004263
      0.83525      5.58280      6.67533        -0.002251      0.002069      0.002941
      0.78727      1.13251      2.96445         0.001353      0.006880     -0.022035
      0.88901     -1.85292      9.81754         0.003477      0.004442     -0.002806
      0.88013      1.44940      6.82289        -0.000078      0.000105      0.024925
      1.43377     -4.94546      9.80180         0.001003     -0.001570      0.001766
      1.91986     -1.17629      7.48086        -0.000972     -0.008878     -0.009940
      1.89952     -0.36407      4.87243        -0.044173      0.003671      0.000286
     -2.07138      1.07616     12.21289        -0.003464      0.002916     -0.000190
     -5.85648     -1.31125      7.23985        -0.003406      0.000481     -0.000305
     -1.77288      5.90166      7.23909        -0.001001     -0.003861      0.007229
     -0.58894     -5.68358      8.17558        -0.000774     -0.010651      0.015326
      3.68988      0.91342      6.68961        -0.005416     -0.001846     -0.007772
      4.55016      3.40775      6.97933        -0.007150      0.001650     -0.004927
     -4.61711     -1.81673      8.16519        -0.006744      0.007826      0.002681
     -1.87893     -0.24321      8.20082        -0.006515      0.004672     -0.000821
     -1.87106     -0.30239     11.36639        -0.005751      0.004445     -0.000191
     -0.67916      5.04854      6.40048        -0.003754      0.007630     -0.001607
     -0.59179      1.95119      6.49058         0.006288     -0.007649      0.004935
     -0.54506      1.96694      3.33320         0.001408     -0.002785     -0.002224
      0.72816     -1.93081      8.20735        -0.004026     -0.000493     -0.004287
      0.76141     -1.92981     11.42537        -0.003640      0.002992     -0.006018
      0.86919     -5.00232      8.28833        -0.007211     -0.002803      0.006305
      2.07219      0.25158      3.40376        -0.017125      0.000859      0.000234
      4.91792      1.88257      6.47795        -0.008400      0.000761      0.000233
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54847765 eV

  ML energy  without entropy=     -320.54847765  ML energy(sigma->0) =     -320.54847765

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.36194022 E(eV): -.32054848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      813  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38296   -12.73062   -14.44588     1.24663    -1.33998    -0.55444
  in kB     -26.64986   -25.35085   -28.76650     2.48245    -2.66834    -1.10407
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.92 kB
  Total+kin.   -26.650     -25.351     -28.766       2.482      -2.668      -1.104
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11606      0.25498      6.51374        -0.012285     -0.001234     -0.000530
      0.35296     -4.05037      4.77595         0.022881      0.004019      0.001052
      1.20682     -2.94153      4.73604         0.073574     -0.038707     -0.005832
      0.60481     -2.02233      4.90192         0.034089      0.003526     -0.010698
     -2.28086      4.00803      8.64189         0.024308     -0.023850      0.000124
      1.93360     -2.98664      5.56571         0.013612     -0.014232      0.002513
     -5.04086     -1.69765      9.73247        -0.003441      0.015292      0.000945
     -4.21862     -3.35729      7.83168        -0.005800      0.002401      0.011626
     -3.34914     -0.84751      7.87394        -0.002153      0.000923     -0.003691
     -1.76673      0.13236      9.79326        -0.008259      0.003411     -0.000116
     -1.74270      1.36795      2.42910        -0.008098      0.003779      0.006939
     -1.73847      1.14565      7.36250        -0.003827      0.005091      0.002135
     -0.96699      1.82944      4.90021         0.018510     -0.018504      0.001706
     -0.80844      3.52074      6.93419         0.000240      0.000005     -0.010977
     -0.74808     -1.33261      7.78200        -0.000554      0.006045      0.002255
     -0.52734     -1.04181     11.89136        -0.001858      0.003050     -0.004290
     -4.37835      1.98237      9.66566        -0.010322      0.040670     -0.001120
      0.72209     -3.49330      7.67884        -0.012020     -0.002529      0.004269
      0.83524      5.58282      6.67535        -0.002243      0.002042      0.002923
      0.78728      1.13255      2.96431         0.001345      0.006890     -0.022043
      0.88904     -1.85289      9.81752         0.003478      0.004441     -0.002804
      0.88013      1.44940      6.82304        -0.000071      0.000129      0.024904
      1.43378     -4.94547      9.80181         0.001060     -0.001542      0.001767
      1.91985     -1.17635      7.48080        -0.000983     -0.008859     -0.009941
      1.89925     -0.36405      4.87243        -0.044341      0.003633      0.000278
     -2.07140      1.07618     12.21289        -0.003507      0.002903     -0.000194
     -5.85650     -1.31125      7.23985        -0.003415      0.000467     -0.000298
     -1.77289      5.90164      7.23913        -0.000968     -0.003823      0.007225
     -0.58895     -5.68365      8.17567        -0.000788     -0.010641      0.015464
      3.68984      0.91340      6.68956        -0.005423     -0.001863     -0.007879
      4.55012      3.40777      6.97930        -0.007175      0.001641     -0.004934
     -4.61714     -1.81670      8.16520        -0.006748      0.007800      0.002673
     -1.87896     -0.24319      8.20082        -0.006524      0.004663     -0.000830
     -1.87108     -0.30237     11.36639        -0.005765      0.004437     -0.000207
     -0.67917      5.04856      6.40047        -0.003755      0.007616     -0.001603
     -0.59177      1.95117      6.49060         0.006287     -0.007645      0.004923
     -0.54505      1.96693      3.33319         0.001387     -0.002786     -0.002234
      0.72815     -1.93081      8.20733        -0.004026     -0.000487     -0.004284
      0.76139     -1.92980     11.42535        -0.003655      0.002981     -0.006018
      0.86917     -5.00233      8.28835        -0.007210     -0.002789      0.006344
      2.07213      0.25158      3.40376        -0.017161      0.000880      0.000252
      4.91789      1.88258      6.47795        -0.008398      0.000757      0.000205
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54867901 eV

  ML energy  without entropy=     -320.54867901  ML energy(sigma->0) =     -320.54867901

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.36387208 E(eV): -.32054868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      814  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38363   -12.73201   -14.44628     1.24512    -1.33975    -0.55468
  in kB     -26.65120   -25.35363   -28.76729     2.47945    -2.66788    -1.10455
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.92 kB
  Total+kin.   -26.651     -25.354     -28.767       2.479      -2.668      -1.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11601      0.25498      6.51374        -0.012326     -0.001230     -0.000571
      0.35315     -4.05033      4.77596         0.022881      0.004114      0.001092
      1.20741     -2.94184      4.73599         0.073786     -0.038823     -0.005830
      0.60591     -2.02222      4.90157         0.034239      0.003558     -0.010713
     -2.28008      4.00726      8.64190         0.024367     -0.023946      0.000128
      1.93403     -2.98710      5.56580         0.013660     -0.014303      0.002515
     -5.04088     -1.69756      9.73247        -0.003437      0.015248      0.000946
     -4.21866     -3.35728      7.83175        -0.005804      0.002392      0.011599
     -3.34916     -0.84751      7.87391        -0.002158      0.000916     -0.003687
     -1.76678      0.13238      9.79326        -0.008265      0.003417     -0.000122
     -1.74275      1.36797      2.42914        -0.008127      0.003766      0.006963
     -1.73849      1.14568      7.36251        -0.003818      0.005074      0.002114
     -0.96687      1.82932      4.90022         0.018515     -0.018473      0.001703
     -0.80844      3.52074      6.93412         0.000214      0.000003     -0.010939
     -0.74808     -1.33257      7.78201        -0.000556      0.006040      0.002261
     -0.52736     -1.04180     11.89133        -0.001860      0.003059     -0.004296
     -4.37841      1.98262      9.66565        -0.010412      0.040891     -0.001077
      0.72202     -3.49332      7.67886        -0.012023     -0.002529      0.004275
      0.83522      5.58283      6.67537        -0.002234      0.002014      0.002906
      0.78729      1.13259      2.96418         0.001337      0.006900     -0.022052
      0.88906     -1.85286      9.81751         0.003480      0.004439     -0.002803
      0.88013      1.44940      6.82319        -0.000064      0.000154      0.024884
      1.43379     -4.94548      9.80182         0.001117     -0.001514      0.001769
      1.91985     -1.17640      7.48074        -0.000994     -0.008840     -0.009942
      1.89898     -0.36403      4.87243        -0.044510      0.003596      0.000270
     -2.07142      1.07620     12.21289        -0.003550      0.002890     -0.000197
     -5.85652     -1.31125      7.23984        -0.003424      0.000455     -0.000291
     -1.77289      5.90161      7.23918        -0.000935     -0.003786      0.007220
     -0.58895     -5.68372      8.17576        -0.000802     -0.010631      0.015602
      3.68981      0.91339      6.68952        -0.005430     -0.001880     -0.007987
      4.55008      3.40778      6.97927        -0.007200      0.001631     -0.004941
     -4.61716     -1.81667      8.16521        -0.006752      0.007774      0.002665
     -1.87898     -0.24318      8.20082        -0.006532      0.004653     -0.000838
     -1.87110     -0.30236     11.36639        -0.005778      0.004429     -0.000223
     -0.67918      5.04859      6.40047        -0.003757      0.007601     -0.001600
     -0.59175      1.95114      6.49062         0.006285     -0.007641      0.004910
     -0.54505      1.96692      3.33318         0.001367     -0.002786     -0.002244
      0.72813     -1.93081      8.20732        -0.004025     -0.000481     -0.004280
      0.76138     -1.92979     11.42533        -0.003670      0.002969     -0.006017
      0.86914     -5.00234      8.28837        -0.007210     -0.002774      0.006382
      2.07207      0.25158      3.40376        -0.017197      0.000901      0.000270
      4.91786      1.88258      6.47795        -0.008396      0.000754      0.000176
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54888106 eV

  ML energy  without entropy=     -320.54888106  ML energy(sigma->0) =     -320.54888106

      MLFF:  cpu time      0.0103: real time      0.0147
     LOOP+:  cpu time      0.0103: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.36580549 E(eV): -.32054888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      815  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38432   -12.73341   -14.44668     1.24361    -1.33951    -0.55491
  in kB     -26.65257   -25.35641   -28.76810     2.47644    -2.66741    -1.10501
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.93 kB
  Total+kin.   -26.652     -25.356     -28.768       2.476      -2.667      -1.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11597      0.25497      6.51374        -0.012368     -0.001226     -0.000611
      0.35333     -4.05030      4.77597         0.022882      0.004210      0.001131
      1.20801     -2.94216      4.73594         0.073998     -0.038939     -0.005829
      0.60701     -2.02210      4.90122         0.034390      0.003590     -0.010728
     -2.27929      4.00649      8.64190         0.024426     -0.024042      0.000131
      1.93447     -2.98756      5.56588         0.013707     -0.014375      0.002516
     -5.04090     -1.69746      9.73248        -0.003433      0.015203      0.000947
     -4.21869     -3.35726      7.83182        -0.005808      0.002383      0.011572
     -3.34917     -0.84750      7.87389        -0.002164      0.000909     -0.003683
     -1.76683      0.13240      9.79326        -0.008271      0.003423     -0.000129
     -1.74280      1.36799      2.42918        -0.008156      0.003754      0.006988
     -1.73851      1.14571      7.36253        -0.003808      0.005056      0.002094
     -0.96676      1.82921      4.90024         0.018521     -0.018442      0.001700
     -0.80844      3.52074      6.93405         0.000187      0.000001     -0.010901
     -0.74809     -1.33254      7.78203        -0.000558      0.006034      0.002266
     -0.52737     -1.04178     11.89131        -0.001861      0.003069     -0.004301
     -4.37847      1.98286      9.66564        -0.010502      0.041112     -0.001034
      0.72194     -3.49333      7.67889        -0.012027     -0.002529      0.004281
      0.83521      5.58284      6.67538        -0.002225      0.001987      0.002888
      0.78730      1.13263      2.96404         0.001329      0.006911     -0.022061
      0.88908     -1.85283      9.81749         0.003482      0.004438     -0.002801
      0.88013      1.44940      6.82334        -0.000057      0.000179      0.024865
      1.43379     -4.94549      9.80183         0.001174     -0.001487      0.001770
      1.91984     -1.17646      7.48068        -0.001005     -0.008821     -0.009944
      1.89872     -0.36401      4.87244        -0.044680      0.003558      0.000262
     -2.07144      1.07622     12.21289        -0.003593      0.002877     -0.000201
     -5.85654     -1.31125      7.23984        -0.003434      0.000442     -0.000284
     -1.77290      5.90159      7.23922        -0.000902     -0.003749      0.007216
     -0.58896     -5.68378      8.17585        -0.000816     -0.010622      0.015740
      3.68978      0.91338      6.68947        -0.005438     -0.001897     -0.008095
      4.55003      3.40779      6.97924        -0.007225      0.001622     -0.004948
     -4.61718     -1.81665      8.16522        -0.006757      0.007748      0.002657
     -1.87900     -0.24316      8.20081        -0.006540      0.004643     -0.000846
     -1.87112     -0.30234     11.36639        -0.005791      0.004421     -0.000240
     -0.67919      5.04862      6.40046        -0.003758      0.007587     -0.001596
     -0.59172      1.95111      6.49063         0.006284     -0.007638      0.004897
     -0.54504      1.96691      3.33317         0.001347     -0.002786     -0.002254
      0.72812     -1.93081      8.20730        -0.004025     -0.000476     -0.004277
      0.76137     -1.92978     11.42531        -0.003685      0.002958     -0.006016
      0.86912     -5.00235      8.28839        -0.007209     -0.002760      0.006421
      2.07202      0.25159      3.40377        -0.017234      0.000923      0.000288
      4.91783      1.88258      6.47795        -0.008394      0.000750      0.000148
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54908382 eV

  ML energy  without entropy=     -320.54908382  ML energy(sigma->0) =     -320.54908382

      MLFF:  cpu time      0.0102: real time      0.0141
     LOOP+:  cpu time      0.0103: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.36774043 E(eV): -.32054908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      816  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38500   -12.73481   -14.44709     1.24211    -1.33929    -0.55515
  in kB     -26.65394   -25.35920   -28.76890     2.47344    -2.66696    -1.10549
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.93 kB
  Total+kin.   -26.654     -25.359     -28.769       2.473      -2.667      -1.106
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11592      0.25497      6.51374        -0.012410     -0.001222     -0.000652
      0.35352     -4.05027      4.77598         0.022882      0.004307      0.001170
      1.20860     -2.94247      4.73589         0.074212     -0.039056     -0.005828
      0.60812     -2.02199      4.90088         0.034545      0.003623     -0.010746
     -2.27850      4.00572      8.64191         0.024484     -0.024139      0.000134
      1.93491     -2.98802      5.56596         0.013754     -0.014448      0.002517
     -5.04092     -1.69737      9.73248        -0.003430      0.015159      0.000948
     -4.21873     -3.35725      7.83189        -0.005812      0.002374      0.011544
     -3.34918     -0.84749      7.87387        -0.002169      0.000902     -0.003679
     -1.76688      0.13242      9.79326        -0.008277      0.003429     -0.000135
     -1.74285      1.36802      2.42923        -0.008185      0.003741      0.007012
     -1.73853      1.14574      7.36254        -0.003799      0.005039      0.002074
     -0.96665      1.82910      4.90025         0.018524     -0.018412      0.001699
     -0.80844      3.52074      6.93399         0.000161     -0.000001     -0.010863
     -0.74809     -1.33250      7.78204        -0.000560      0.006029      0.002271
     -0.52738     -1.04176     11.89128        -0.001862      0.003078     -0.004306
     -4.37853      1.98311      9.66563        -0.010593      0.041334     -0.000990
      0.72187     -3.49335      7.67891        -0.012031     -0.002529      0.004288
      0.83520      5.58285      6.67540        -0.002217      0.001959      0.002871
      0.78731      1.13267      2.96391         0.001321      0.006922     -0.022070
      0.88910     -1.85281      9.81747         0.003484      0.004437     -0.002799
      0.88013      1.44941      6.82349        -0.000050      0.000204      0.024845
      1.43380     -4.94549      9.80184         0.001231     -0.001459      0.001771
      1.91984     -1.17651      7.48062        -0.001015     -0.008802     -0.009945
      1.89845     -0.36398      4.87244        -0.044851      0.003522      0.000254
     -2.07146      1.07624     12.21289        -0.003636      0.002865     -0.000205
     -5.85656     -1.31124      7.23984        -0.003443      0.000429     -0.000277
     -1.77290      5.90157      7.23927        -0.000869     -0.003711      0.007212
     -0.58896     -5.68384      8.17595        -0.000830     -0.010612      0.015879
      3.68974      0.91337      6.68942        -0.005445     -0.001915     -0.008203
      4.54999      3.40780      6.97921        -0.007249      0.001612     -0.004954
     -4.61721     -1.81662      8.16523        -0.006762      0.007723      0.002650
     -1.87902     -0.24315      8.20081        -0.006549      0.004633     -0.000854
     -1.87114     -0.30233     11.36639        -0.005805      0.004413     -0.000256
     -0.67921      5.04864      6.40046        -0.003760      0.007572     -0.001592
     -0.59170      1.95109      6.49065         0.006283     -0.007634      0.004885
     -0.54504      1.96690      3.33317         0.001327     -0.002785     -0.002265
      0.72811     -1.93081      8.20729        -0.004025     -0.000470     -0.004274
      0.76136     -1.92977     11.42529        -0.003700      0.002947     -0.006016
      0.86909     -5.00235      8.28842        -0.007209     -0.002746      0.006460
      2.07196      0.25159      3.40377        -0.017271      0.000945      0.000305
      4.91780      1.88258      6.47795        -0.008392      0.000746      0.000119
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54928729 eV

  ML energy  without entropy=     -320.54928729  ML energy(sigma->0) =     -320.54928729

      MLFF:  cpu time      0.0110: real time      0.0129
     LOOP+:  cpu time      0.0110: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.36967692 E(eV): -.32054929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      817  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38571   -12.73622   -14.44750     1.24059    -1.33905    -0.55537
  in kB     -26.65535   -25.36199   -28.76973     2.47042    -2.66649    -1.10593
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.93 kB
  Total+kin.   -26.655     -25.362     -28.770       2.470      -2.666      -1.106
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11588      0.25496      6.51374        -0.012453     -0.001217     -0.000692
      0.35370     -4.05024      4.77598         0.022883      0.004403      0.001209
      1.20920     -2.94278      4.73585         0.074427     -0.039174     -0.005827
      0.60922     -2.02187      4.90053         0.034698      0.003655     -0.010762
     -2.27772      4.00495      8.64191         0.024543     -0.024236      0.000137
      1.93536     -2.98848      5.56604         0.013801     -0.014521      0.002518
     -5.04094     -1.69728      9.73249        -0.003427      0.015114      0.000949
     -4.21876     -3.35724      7.83196        -0.005817      0.002365      0.011517
     -3.34920     -0.84749      7.87385        -0.002175      0.000895     -0.003674
     -1.76693      0.13244      9.79325        -0.008283      0.003435     -0.000141
     -1.74289      1.36804      2.42927        -0.008214      0.003728      0.007037
     -1.73856      1.14577      7.36255        -0.003789      0.005021      0.002054
     -0.96654      1.82899      4.90026         0.018530     -0.018381      0.001696
     -0.80844      3.52074      6.93392         0.000134     -0.000003     -0.010824
     -0.74809     -1.33246      7.78205        -0.000561      0.006023      0.002277
     -0.52739     -1.04174     11.89125        -0.001863      0.003088     -0.004311
     -4.37860      1.98336      9.66563        -0.010684      0.041556     -0.000946
      0.72180     -3.49336      7.67894        -0.012035     -0.002529      0.004294
      0.83518      5.58287      6.67542        -0.002208      0.001932      0.002853
      0.78731      1.13272      2.96378         0.001313      0.006933     -0.022079
      0.88912     -1.85278      9.81746         0.003486      0.004436     -0.002798
      0.88013      1.44941      6.82364        -0.000043      0.000229      0.024826
      1.43381     -4.94550      9.80185         0.001288     -0.001432      0.001773
      1.91983     -1.17656      7.48056        -0.001025     -0.008783     -0.009946
      1.89818     -0.36396      4.87244        -0.045022      0.003485      0.000246
     -2.07148      1.07625     12.21289        -0.003680      0.002852     -0.000209
     -5.85658     -1.31124      7.23984        -0.003452      0.000416     -0.000270
     -1.77291      5.90155      7.23931        -0.000836     -0.003674      0.007208
     -0.58896     -5.68391      8.17604        -0.000844     -0.010603      0.016018
      3.68971      0.91336      6.68937        -0.005453     -0.001932     -0.008310
      4.54995      3.40781      6.97918        -0.007274      0.001603     -0.004961
     -4.61723     -1.81659      8.16524        -0.006766      0.007697      0.002642
     -1.87905     -0.24313      8.20081        -0.006557      0.004623     -0.000863
     -1.87116     -0.30231     11.36639        -0.005819      0.004404     -0.000272
     -0.67922      5.04867      6.40045        -0.003762      0.007558     -0.001588
     -0.59168      1.95106      6.49067         0.006281     -0.007630      0.004872
     -0.54503      1.96689      3.33316         0.001307     -0.002785     -0.002275
      0.72809     -1.93081      8.20727        -0.004024     -0.000464     -0.004271
      0.76134     -1.92976     11.42526        -0.003715      0.002936     -0.006015
      0.86907     -5.00236      8.28844        -0.007208     -0.002732      0.006498
      2.07190      0.25159      3.40377        -0.017309      0.000967      0.000323
      4.91777      1.88259      6.47795        -0.008390      0.000742      0.000091
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54949147 eV

  ML energy  without entropy=     -320.54949147  ML energy(sigma->0) =     -320.54949147

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.37161497 E(eV): -.32054949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      818  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38643   -12.73762   -14.44793     1.23907    -1.33882    -0.55559
  in kB     -26.65678   -25.36480   -28.77057     2.46739    -2.66603    -1.10636
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.93 kB
  Total+kin.   -26.657     -25.365     -28.771       2.467      -2.666      -1.106
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11584      0.25496      6.51373        -0.012495     -0.001212     -0.000732
      0.35388     -4.05020      4.77599         0.022883      0.004501      0.001248
      1.20979     -2.94309      4.73580         0.074642     -0.039293     -0.005827
      0.61033     -2.02176      4.90019         0.034852      0.003687     -0.010779
     -2.27693      4.00418      8.64191         0.024602     -0.024334      0.000140
      1.93580     -2.98895      5.56612         0.013849     -0.014594      0.002519
     -5.04096     -1.69719      9.73249        -0.003423      0.015069      0.000950
     -4.21880     -3.35722      7.83203        -0.005821      0.002356      0.011490
     -3.34921     -0.84748      7.87383        -0.002181      0.000889     -0.003670
     -1.76698      0.13246      9.79325        -0.008290      0.003442     -0.000148
     -1.74294      1.36806      2.42931        -0.008242      0.003716      0.007061
     -1.73858      1.14580      7.36257        -0.003780      0.005003      0.002033
     -0.96643      1.82888      4.90027         0.018536     -0.018349      0.001693
     -0.80844      3.52074      6.93385         0.000106     -0.000006     -0.010786
     -0.74810     -1.33243      7.78207        -0.000563      0.006018      0.002282
     -0.52740     -1.04172     11.89123        -0.001865      0.003097     -0.004316
     -4.37866      1.98360      9.66562        -0.010775      0.041779     -0.000902
      0.72173     -3.49338      7.67897        -0.012038     -0.002529      0.004300
      0.83517      5.58288      6.67544        -0.002200      0.001904      0.002836
      0.78732      1.13276      2.96364         0.001305      0.006944     -0.022089
      0.88914     -1.85275      9.81744         0.003488      0.004434     -0.002796
      0.88013      1.44941      6.82379        -0.000036      0.000255      0.024807
      1.43381     -4.94551      9.80186         0.001345     -0.001404      0.001774
      1.91983     -1.17662      7.48050        -0.001035     -0.008765     -0.009947
      1.89791     -0.36394      4.87244        -0.045194      0.003449      0.000238
     -2.07150      1.07627     12.21289        -0.003723      0.002839     -0.000213
     -5.85660     -1.31124      7.23984        -0.003462      0.000404     -0.000262
     -1.77292      5.90152      7.23935        -0.000804     -0.003637      0.007204
     -0.58897     -5.68397      8.17614        -0.000858     -0.010594      0.016157
      3.68968      0.91335      6.68932        -0.005461     -0.001949     -0.008418
      4.54990      3.40781      6.97915        -0.007299      0.001594     -0.004968
     -4.61725     -1.81657      8.16525        -0.006771      0.007672      0.002635
     -1.87907     -0.24311      8.20081        -0.006566      0.004612     -0.000871
     -1.87118     -0.30230     11.36639        -0.005832      0.004396     -0.000289
     -0.67923      5.04869      6.40045        -0.003764      0.007543     -0.001584
     -0.59166      1.95103      6.49068         0.006280     -0.007627      0.004860
     -0.54503      1.96688      3.33315         0.001287     -0.002784     -0.002286
      0.72808     -1.93082      8.20726        -0.004024     -0.000459     -0.004268
      0.76133     -1.92975     11.42524        -0.003730      0.002925     -0.006015
      0.86904     -5.00237      8.28846        -0.007208     -0.002718      0.006537
      2.07184      0.25160      3.40377        -0.017346      0.000989      0.000340
      4.91774      1.88259      6.47795        -0.008388      0.000738      0.000062
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54969637 eV

  ML energy  without entropy=     -320.54969637  ML energy(sigma->0) =     -320.54969637

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.37355459 E(eV): -.32054970E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      819  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38716   -12.73903   -14.44836     1.23754    -1.33858    -0.55580
  in kB     -26.65823   -25.36760   -28.77142     2.46436    -2.66556    -1.10678
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.93 kB
  Total+kin.   -26.658     -25.368     -28.771       2.464      -2.666      -1.107
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11579      0.25496      6.51373        -0.012538     -0.001207     -0.000772
      0.35407     -4.05017      4.77600         0.022884      0.004598      0.001287
      1.21038     -2.94341      4.73575         0.074858     -0.039413     -0.005828
      0.61143     -2.02164      4.89984         0.035007      0.003718     -0.010796
     -2.27615      4.00340      8.64192         0.024661     -0.024433      0.000143
      1.93624     -2.98941      5.56620         0.013897     -0.014669      0.002521
     -5.04098     -1.69710      9.73250        -0.003420      0.015025      0.000951
     -4.21883     -3.35721      7.83210        -0.005825      0.002348      0.011463
     -3.34922     -0.84748      7.87380        -0.002187      0.000882     -0.003665
     -1.76703      0.13248      9.79325        -0.008296      0.003448     -0.000154
     -1.74299      1.36808      2.42935        -0.008271      0.003704      0.007086
     -1.73860      1.14583      7.36258        -0.003770      0.004985      0.002013
     -0.96631      1.82877      4.90028         0.018543     -0.018318      0.001690
     -0.80844      3.52074      6.93379         0.000079     -0.000008     -0.010747
     -0.74810     -1.33239      7.78208        -0.000566      0.006012      0.002287
     -0.52741     -1.04170     11.89120        -0.001866      0.003106     -0.004321
     -4.37872      1.98385      9.66562        -0.010867      0.042003     -0.000858
      0.72165     -3.49339      7.67899        -0.012042     -0.002529      0.004306
      0.83516      5.58289      6.67545        -0.002191      0.001876      0.002818
      0.78733      1.13280      2.96351         0.001297      0.006956     -0.022100
      0.88916     -1.85273      9.81742         0.003490      0.004433     -0.002795
      0.88013      1.44941      6.82394        -0.000029      0.000281      0.024788
      1.43382     -4.94552      9.80187         0.001402     -0.001377      0.001776
      1.91982     -1.17667      7.48044        -0.001044     -0.008746     -0.009948
      1.89764     -0.36392      4.87244        -0.045367      0.003413      0.000230
     -2.07153      1.07629     12.21288        -0.003766      0.002826     -0.000217
     -5.85663     -1.31124      7.23984        -0.003471      0.000392     -0.000255
     -1.77292      5.90150      7.23940        -0.000771     -0.003600      0.007201
     -0.58897     -5.68404      8.17623        -0.000872     -0.010585      0.016296
      3.68965      0.91334      6.68927        -0.005469     -0.001966     -0.008526
      4.54986      3.40782      6.97912        -0.007323      0.001585     -0.004975
     -4.61728     -1.81654      8.16525        -0.006776      0.007646      0.002628
     -1.87909     -0.24310      8.20080        -0.006574      0.004602     -0.000879
     -1.87120     -0.30228     11.36639        -0.005846      0.004387     -0.000305
     -0.67925      5.04872      6.40044        -0.003766      0.007528     -0.001579
     -0.59164      1.95101      6.49070         0.006279     -0.007623      0.004847
     -0.54502      1.96687      3.33314         0.001267     -0.002784     -0.002296
      0.72807     -1.93082      8.20724        -0.004024     -0.000453     -0.004266
      0.76132     -1.92974     11.42522        -0.003745      0.002914     -0.006014
      0.86902     -5.00238      8.28848        -0.007208     -0.002705      0.006576
      2.07178      0.25160      3.40377        -0.017384      0.001012      0.000356
      4.91771      1.88259      6.47795        -0.008386      0.000734      0.000034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.54990200 eV

  ML energy  without entropy=     -320.54990200  ML energy(sigma->0) =     -320.54990200

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.37549578 E(eV): -.32054990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      820  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38790   -12.74045   -14.44879     1.23602    -1.33835    -0.55601
  in kB     -26.65970   -25.37042   -28.77229     2.46131    -2.66509    -1.10719
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.93 kB
  Total+kin.   -26.660     -25.370     -28.772       2.461      -2.665      -1.107
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11575      0.25495      6.51373        -0.012581     -0.001202     -0.000811
      0.35425     -4.05013      4.77601         0.022884      0.004696      0.001326
      1.21098     -2.94372      4.73571         0.075075     -0.039534     -0.005829
      0.61254     -2.02152      4.89950         0.035163      0.003750     -0.010814
     -2.27536      4.00263      8.64192         0.024719     -0.024533      0.000146
      1.93668     -2.98987      5.56628         0.013945     -0.014743      0.002522
     -5.04100     -1.69700      9.73251        -0.003417      0.014980      0.000952
     -4.21887     -3.35719      7.83217        -0.005830      0.002339      0.011437
     -3.34923     -0.84747      7.87378        -0.002194      0.000875     -0.003660
     -1.76708      0.13251      9.79325        -0.008302      0.003454     -0.000160
     -1.74304      1.36811      2.42939        -0.008300      0.003691      0.007110
     -1.73863      1.14586      7.36259        -0.003761      0.004967      0.001992
     -0.96620      1.82866      4.90029         0.018550     -0.018287      0.001687
     -0.80843      3.52074      6.93372         0.000051     -0.000010     -0.010708
     -0.74810     -1.33235      7.78209        -0.000568      0.006006      0.002293
     -0.52742     -1.04168     11.89118        -0.001868      0.003116     -0.004326
     -4.37879      1.98410      9.66561        -0.010958      0.042228     -0.000813
      0.72158     -3.49341      7.67902        -0.012046     -0.002530      0.004313
      0.83514      5.58290      6.67547        -0.002183      0.001848      0.002801
      0.78734      1.13284      2.96338         0.001290      0.006968     -0.022111
      0.88918     -1.85270      9.81741         0.003492      0.004433     -0.002793
      0.88013      1.44941      6.82409        -0.000021      0.000307      0.024770
      1.43383     -4.94553      9.80188         0.001459     -0.001350      0.001777
      1.91981     -1.17672      7.48038        -0.001054     -0.008727     -0.009950
      1.89737     -0.36390      4.87244        -0.045541      0.003378      0.000222
     -2.07155      1.07630     12.21288        -0.003810      0.002813     -0.000221
     -5.85665     -1.31123      7.23983        -0.003481      0.000379     -0.000248
     -1.77293      5.90148      7.23944        -0.000738     -0.003563      0.007198
     -0.58898     -5.68410      8.17633        -0.000886     -0.010576      0.016436
      3.68961      0.91333      6.68922        -0.005477     -0.001983     -0.008634
      4.54982      3.40783      6.97909        -0.007348      0.001575     -0.004982
     -4.61730     -1.81651      8.16526        -0.006781      0.007621      0.002620
     -1.87911     -0.24308      8.20080        -0.006583      0.004592     -0.000887
     -1.87122     -0.30227     11.36639        -0.005860      0.004379     -0.000321
     -0.67926      5.04875      6.40044        -0.003768      0.007513     -0.001575
     -0.59162      1.95098      6.49072         0.006278     -0.007619      0.004835
     -0.54502      1.96686      3.33313         0.001246     -0.002783     -0.002307
      0.72805     -1.93082      8.20723        -0.004023     -0.000448     -0.004263
      0.76131     -1.92973     11.42520        -0.003760      0.002903     -0.006014
      0.86899     -5.00239      8.28850        -0.007208     -0.002691      0.006615
      2.07172      0.25160      3.40377        -0.017423      0.001035      0.000373
      4.91769      1.88259      6.47795        -0.008384      0.000731      0.000006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55010836 eV

  ML energy  without entropy=     -320.55010836  ML energy(sigma->0) =     -320.55010836

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.37743854 E(eV): -.32055011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      821  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38864   -12.74186   -14.44923     1.23448    -1.33811    -0.55621
  in kB     -26.66119   -25.37324   -28.77317     2.45826    -2.66462    -1.10759
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.94 kB
  Total+kin.   -26.661     -25.373     -28.773       2.458      -2.665      -1.108
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11570      0.25495      6.51373        -0.012624     -0.001197     -0.000850
      0.35443     -4.05010      4.77602         0.022885      0.004794      0.001364
      1.21157     -2.94403      4.73566         0.075293     -0.039655     -0.005831
      0.61366     -2.02141      4.89915         0.035320      0.003782     -0.010832
     -2.27458      4.00185      8.64193         0.024778     -0.024633      0.000148
      1.93712     -2.99034      5.56636         0.013993     -0.014818      0.002524
     -5.04102     -1.69691      9.73251        -0.003415      0.014936      0.000953
     -4.21890     -3.35718      7.83224        -0.005834      0.002331      0.011410
     -3.34925     -0.84747      7.87376        -0.002200      0.000868     -0.003654
     -1.76713      0.13253      9.79325        -0.008308      0.003461     -0.000167
     -1.74309      1.36813      2.42944        -0.008329      0.003679      0.007135
     -1.73865      1.14589      7.36260        -0.003751      0.004949      0.001971
     -0.96609      1.82855      4.90030         0.018557     -0.018255      0.001684
     -0.80843      3.52074      6.93366         0.000023     -0.000013     -0.010668
     -0.74811     -1.33232      7.78211        -0.000570      0.006000      0.002298
     -0.52743     -1.04167     11.89115        -0.001869      0.003125     -0.004331
     -4.37885      1.98435      9.66560        -0.011050      0.042454     -0.000768
      0.72151     -3.49342      7.67904        -0.012049     -0.002530      0.004319
      0.83513      5.58291      6.67549        -0.002174      0.001821      0.002783
      0.78735      1.13288      2.96325         0.001282      0.006980     -0.022122
      0.88920     -1.85267      9.81739         0.003494      0.004432     -0.002792
      0.88013      1.44941      6.82424        -0.000014      0.000333      0.024752
      1.43384     -4.94554      9.80189         0.001515     -0.001323      0.001778
      1.91981     -1.17677      7.48032        -0.001063     -0.008709     -0.009951
      1.89710     -0.36388      4.87244        -0.045715      0.003343      0.000214
     -2.07157      1.07632     12.21288        -0.003853      0.002800     -0.000226
     -5.85667     -1.31123      7.23983        -0.003490      0.000367     -0.000241
     -1.77293      5.90146      7.23948        -0.000705     -0.003526      0.007195
     -0.58899     -5.68416      8.17643        -0.000900     -0.010567      0.016576
      3.68958      0.91331      6.68917        -0.005484     -0.001999     -0.008742
      4.54977      3.40784      6.97906        -0.007372      0.001566     -0.004989
     -4.61732     -1.81649      8.16527        -0.006786      0.007596      0.002613
     -1.87914     -0.24307      8.20080        -0.006592      0.004581     -0.000895
     -1.87124     -0.30225     11.36639        -0.005874      0.004370     -0.000338
     -0.67927      5.04877      6.40043        -0.003770      0.007498     -0.001570
     -0.59160      1.95096      6.49073         0.006277     -0.007616      0.004822
     -0.54501      1.96685      3.33313         0.001226     -0.002781     -0.002318
      0.72804     -1.93082      8.20721        -0.004023     -0.000442     -0.004260
      0.76129     -1.92972     11.42518        -0.003775      0.002892     -0.006014
      0.86897     -5.00240      8.28853        -0.007207     -0.002677      0.006653
      2.07166      0.25161      3.40377        -0.017461      0.001058      0.000389
      4.91766      1.88260      6.47795        -0.008382      0.000727     -0.000023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55031546 eV

  ML energy  without entropy=     -320.55031546  ML energy(sigma->0) =     -320.55031546

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.37938291 E(eV): -.32055032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      822  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38935   -12.74328   -14.44968     1.23294    -1.33788    -0.55639
  in kB     -26.66260   -25.37606   -28.77406     2.45518    -2.66415    -1.10796
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.94 kB
  Total+kin.   -26.662     -25.376     -28.774       2.455      -2.664      -1.108
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11566      0.25494      6.51372        -0.012667     -0.001191     -0.000889
      0.35461     -4.05006      4.77603         0.022885      0.004893      0.001403
      1.21217     -2.94435      4.73562         0.075511     -0.039778     -0.005833
      0.61477     -2.02129      4.89881         0.035478      0.003814     -0.010850
     -2.27380      4.00107      8.64193         0.024843     -0.024735      0.000151
      1.93756     -2.99081      5.56644         0.014041     -0.014894      0.002525
     -5.04104     -1.69683      9.73252        -0.003412      0.014891      0.000954
     -4.21894     -3.35716      7.83231        -0.005839      0.002323      0.011383
     -3.34926     -0.84746      7.87374        -0.002207      0.000862     -0.003649
     -1.76718      0.13255      9.79325        -0.008314      0.003467     -0.000173
     -1.74314      1.36815      2.42948        -0.008358      0.003666      0.007160
     -1.73867      1.14592      7.36261        -0.003741      0.004931      0.001950
     -0.96598      1.82844      4.90031         0.018564     -0.018224      0.001681
     -0.80843      3.52074      6.93360        -0.000006     -0.000015     -0.010629
     -0.74811     -1.33228      7.78212        -0.000572      0.005994      0.002304
     -0.52744     -1.04165     11.89112        -0.001871      0.003134     -0.004337
     -4.37892      1.98460      9.66560        -0.011142      0.042680     -0.000723
      0.72144     -3.49344      7.67907        -0.012053     -0.002530      0.004326
      0.83512      5.58292      6.67550        -0.002166      0.001793      0.002766
      0.78735      1.13292      2.96312         0.001275      0.006993     -0.022133
      0.88922     -1.85265      9.81737         0.003496      0.004431     -0.002791
      0.88013      1.44941      6.82439        -0.000006      0.000360      0.024734
      1.43384     -4.94555      9.80190         0.001572     -0.001297      0.001780
      1.91980     -1.17683      7.48026        -0.001078     -0.008689     -0.009953
      1.89683     -0.36386      4.87245        -0.045890      0.003308      0.000206
     -2.07159      1.07634     12.21288        -0.003897      0.002787     -0.000230
     -5.85669     -1.31123      7.23983        -0.003500      0.000355     -0.000233
     -1.77294      5.90144      7.23952        -0.000673     -0.003489      0.007192
     -0.58899     -5.68423      8.17652        -0.000914     -0.010558      0.016716
      3.68955      0.91330      6.68912        -0.005492     -0.002016     -0.008851
      4.54973      3.40785      6.97903        -0.007397      0.001557     -0.004996
     -4.61735     -1.81646      8.16528        -0.006792      0.007572      0.002606
     -1.87916     -0.24305      8.20079        -0.006600      0.004571     -0.000903
     -1.87126     -0.30224     11.36638        -0.005888      0.004361     -0.000354
     -0.67928      5.04880      6.40043        -0.003773      0.007483     -0.001565
     -0.59157      1.95093      6.49075         0.006276     -0.007612      0.004810
     -0.54501      1.96684      3.33312         0.001206     -0.002780     -0.002329
      0.72802     -1.93082      8.20720        -0.004024     -0.000437     -0.004258
      0.76128     -1.92971     11.42516        -0.003790      0.002881     -0.006013
      0.86894     -5.00241      8.28855        -0.007207     -0.002664      0.006692
      2.07160      0.25161      3.40377        -0.017500      0.001081      0.000405
      4.91763      1.88260      6.47795        -0.008380      0.000723     -0.000051
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55052331 eV

  ML energy  without entropy=     -320.55052331  ML energy(sigma->0) =     -320.55052331

      MLFF:  cpu time      0.0102: real time      0.0226
     LOOP+:  cpu time      0.0102: real time      0.0226

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.38132887 E(eV): -.32055052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      823  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39011   -12.74469   -14.45013     1.23140    -1.33764    -0.55658
  in kB     -26.66412   -25.37887   -28.77496     2.45212    -2.66368    -1.10834
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.94 kB
  Total+kin.   -26.664     -25.379     -28.775       2.452      -2.664      -1.108
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11561      0.25494      6.51372        -0.012710     -0.001186     -0.000927
      0.35480     -4.05002      4.77604         0.022885      0.004992      0.001441
      1.21276     -2.94466      4.73557         0.075731     -0.039902     -0.005836
      0.61588     -2.02117      4.89847         0.035637      0.003846     -0.010869
     -2.27301      4.00030      8.64194         0.024903     -0.024836      0.000154
      1.93800     -2.99127      5.56652         0.014089     -0.014970      0.002526
     -5.04106     -1.69674      9.73252        -0.003409      0.014847      0.000956
     -4.21897     -3.35715      7.83237        -0.005843      0.002315      0.011356
     -3.34927     -0.84746      7.87372        -0.002213      0.000855     -0.003643
     -1.76723      0.13257      9.79325        -0.008320      0.003474     -0.000179
     -1.74319      1.36817      2.42952        -0.008387      0.003654      0.007185
     -1.73869      1.14595      7.36263        -0.003732      0.004913      0.001929
     -0.96587      1.82833      4.90032         0.018571     -0.018193      0.001678
     -0.80843      3.52074      6.93353        -0.000034     -0.000017     -0.010589
     -0.74812     -1.33225      7.78214        -0.000574      0.005988      0.002309
     -0.52746     -1.04163     11.89110        -0.001872      0.003143     -0.004342
     -4.37898      1.98485      9.66560        -0.011235      0.042907     -0.000678
      0.72137     -3.49345      7.67909        -0.012056     -0.002531      0.004332
      0.83510      5.58294      6.67552        -0.002158      0.001765      0.002748
      0.78736      1.13297      2.96298         0.001268      0.007005     -0.022145
      0.88924     -1.85262      9.81736         0.003499      0.004430     -0.002789
      0.88013      1.44942      6.82453         0.000001      0.000386      0.024716
      1.43385     -4.94555      9.80191         0.001629     -0.001270      0.001781
      1.91979     -1.17688      7.48021        -0.001087     -0.008671     -0.009955
      1.89656     -0.36384      4.87245        -0.046066      0.003274      0.000198
     -2.07161      1.07635     12.21288        -0.003941      0.002773     -0.000234
     -5.85671     -1.31123      7.23983        -0.003509      0.000343     -0.000226
     -1.77294      5.90141      7.23957        -0.000640     -0.003452      0.007189
     -0.58900     -5.68429      8.17662        -0.000929     -0.010549      0.016856
      3.68952      0.91329      6.68907        -0.005501     -0.002033     -0.008959
      4.54968      3.40786      6.97900        -0.007421      0.001548     -0.005003
     -4.61737     -1.81644      8.16529        -0.006797      0.007547      0.002600
     -1.87918     -0.24304      8.20079        -0.006609      0.004560     -0.000911
     -1.87128     -0.30222     11.36638        -0.005902      0.004352     -0.000371
     -0.67930      5.04882      6.40042        -0.003775      0.007468     -0.001560
     -0.59155      1.95090      6.49077         0.006276     -0.007609      0.004798
     -0.54501      1.96684      3.33311         0.001186     -0.002779     -0.002341
      0.72801     -1.93082      8.20719        -0.004024     -0.000431     -0.004256
      0.76127     -1.92970     11.42514        -0.003805      0.002871     -0.006013
      0.86892     -5.00242      8.28857        -0.007207     -0.002650      0.006731
      2.07154      0.25161      3.40377        -0.017540      0.001105      0.000421
      4.91760      1.88260      6.47795        -0.008378      0.000719     -0.000079
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55073191 eV

  ML energy  without entropy=     -320.55073191  ML energy(sigma->0) =     -320.55073191

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.38327647 E(eV): -.32055073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      824  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39088   -12.74612   -14.45059     1.22985    -1.33740    -0.55677
  in kB     -26.66564   -25.38171   -28.77587     2.44904    -2.66321    -1.10871
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.94 kB
  Total+kin.   -26.665     -25.382     -28.776       2.449      -2.663      -1.109
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11557      0.25493      6.51372        -0.012754     -0.001180     -0.000966
      0.35498     -4.04998      4.77605         0.022885      0.005091      0.001479
      1.21336     -2.94497      4.73552         0.075953     -0.040027     -0.005839
      0.61700     -2.02105      4.89813         0.035797      0.003879     -0.010888
     -2.27223      3.99952      8.64194         0.024962     -0.024939      0.000156
      1.93845     -2.99174      5.56660         0.014137     -0.015047      0.002527
     -5.04108     -1.69665      9.73253        -0.003407      0.014802      0.000957
     -4.21901     -3.35714      7.83244        -0.005848      0.002307      0.011329
     -3.34929     -0.84745      7.87369        -0.002220      0.000849     -0.003637
     -1.76727      0.13259      9.79325        -0.008326      0.003480     -0.000186
     -1.74324      1.36819      2.42956        -0.008416      0.003642      0.007209
     -1.73872      1.14598      7.36264        -0.003722      0.004894      0.001908
     -0.96576      1.82822      4.90033         0.018579     -0.018162      0.001676
     -0.80843      3.52074      6.93347        -0.000063     -0.000020     -0.010549
     -0.74812     -1.33221      7.78215        -0.000576      0.005982      0.002315
     -0.52747     -1.04161     11.89107        -0.001874      0.003152     -0.004347
     -4.37905      1.98511      9.66559        -0.011328      0.043134     -0.000632
      0.72130     -3.49347      7.67912        -0.012060     -0.002531      0.004339
      0.83509      5.58295      6.67554        -0.002150      0.001737      0.002731
      0.78737      1.13301      2.96285         0.001261      0.007018     -0.022158
      0.88927     -1.85260      9.81734         0.003501      0.004430     -0.002788
      0.88013      1.44942      6.82468         0.000009      0.000413      0.024698
      1.43386     -4.94556      9.80192         0.001685     -0.001243      0.001783
      1.91979     -1.17693      7.48015        -0.001096     -0.008652     -0.009956
      1.89629     -0.36382      4.87245        -0.046242      0.003239      0.000190
     -2.07164      1.07637     12.21288        -0.003985      0.002760     -0.000238
     -5.85673     -1.31122      7.23983        -0.003519      0.000331     -0.000218
     -1.77294      5.90139      7.23961        -0.000607     -0.003415      0.007186
     -0.58900     -5.68435      8.17672        -0.000943     -0.010540      0.016997
      3.68948      0.91328      6.68902        -0.005509     -0.002050     -0.009067
      4.54964      3.40787      6.97897        -0.007445      0.001539     -0.005011
     -4.61739     -1.81641      8.16530        -0.006803      0.007522      0.002593
     -1.87920     -0.24302      8.20079        -0.006617      0.004550     -0.000919
     -1.87130     -0.30221     11.36638        -0.005916      0.004343     -0.000387
     -0.67931      5.04885      6.40041        -0.003778      0.007453     -0.001555
     -0.59153      1.95088      6.49078         0.006275     -0.007606      0.004786
     -0.54500      1.96683      3.33310         0.001166     -0.002777     -0.002352
      0.72800     -1.93082      8.20717        -0.004025     -0.000426     -0.004254
      0.76125     -1.92969     11.42512        -0.003819      0.002860     -0.006013
      0.86890     -5.00243      8.28859        -0.007207     -0.002637      0.006770
      2.07148      0.25162      3.40378        -0.017579      0.001128      0.000436
      4.91757      1.88260      6.47795        -0.008376      0.000716     -0.000108
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55094128 eV

  ML energy  without entropy=     -320.55094128  ML energy(sigma->0) =     -320.55094128

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.38522570 E(eV): -.32055094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      825  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39165   -12.74754   -14.45105     1.22830    -1.33717    -0.55695
  in kB     -26.66717   -25.38454   -28.77679     2.44596    -2.66274    -1.10906
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.94 kB
  Total+kin.   -26.667     -25.384     -28.777       2.446      -2.663      -1.109
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11553      0.25493      6.51371        -0.012798     -0.001174     -0.001003
      0.35516     -4.04995      4.77607         0.022885      0.005191      0.001517
      1.21395     -2.94529      4.73548         0.076175     -0.040153     -0.005843
      0.61812     -2.02093      4.89778         0.035958      0.003911     -0.010907
     -2.27145      3.99874      8.64195         0.025022     -0.025042      0.000159
      1.93889     -2.99221      5.56668         0.014186     -0.015124      0.002528
     -5.04110     -1.69656      9.73253        -0.003404      0.014757      0.000959
     -4.21904     -3.35712      7.83251        -0.005852      0.002299      0.011302
     -3.34930     -0.84745      7.87367        -0.002226      0.000843     -0.003631
     -1.76732      0.13261      9.79325        -0.008332      0.003486     -0.000192
     -1.74329      1.36822      2.42961        -0.008446      0.003630      0.007234
     -1.73874      1.14601      7.36265        -0.003712      0.004876      0.001887
     -0.96565      1.82811      4.90034         0.018587     -0.018130      0.001673
     -0.80843      3.52074      6.93341        -0.000092     -0.000022     -0.010509
     -0.74812     -1.33218      7.78216        -0.000579      0.005975      0.002320
     -0.52748     -1.04159     11.89105        -0.001875      0.003161     -0.004352
     -4.37911      1.98536      9.66559        -0.011421      0.043362     -0.000586
      0.72122     -3.49348      7.67915        -0.012063     -0.002532      0.004345
      0.83508      5.58296      6.67555        -0.002142      0.001708      0.002713
      0.78738      1.13305      2.96272         0.001254      0.007031     -0.022170
      0.88929     -1.85257      9.81732         0.003504      0.004429     -0.002787
      0.88013      1.44942      6.82483         0.000017      0.000441      0.024681
      1.43387     -4.94557      9.80193         0.001742     -0.001217      0.001784
      1.91978     -1.17698      7.48009        -0.001106     -0.008634     -0.009958
      1.89601     -0.36380      4.87245        -0.046419      0.003206      0.000183
     -2.07166      1.07639     12.21288        -0.004028      0.002747     -0.000242
     -5.85675     -1.31122      7.23983        -0.003529      0.000320     -0.000211
     -1.77295      5.90137      7.23965        -0.000575     -0.003379      0.007184
     -0.58901     -5.68441      8.17682        -0.000957     -0.010532      0.017138
      3.68945      0.91327      6.68897        -0.005517     -0.002066     -0.009176
      4.54960      3.40788      6.97894        -0.007469      0.001530     -0.005018
     -4.61742     -1.81638      8.16531        -0.006809      0.007498      0.002587
     -1.87923     -0.24301      8.20078        -0.006626      0.004539     -0.000927
     -1.87132     -0.30219     11.36638        -0.005930      0.004333     -0.000404
     -0.67932      5.04887      6.40041        -0.003781      0.007438     -0.001550
     -0.59151      1.95085      6.49080         0.006274     -0.007602      0.004773
     -0.54500      1.96682      3.33310         0.001146     -0.002775     -0.002363
      0.72798     -1.93083      8.20716        -0.004025     -0.000420     -0.004251
      0.76124     -1.92968     11.42510        -0.003834      0.002850     -0.006013
      0.86887     -5.00244      8.28862        -0.007207     -0.002624      0.006809
      2.07142      0.25162      3.40378        -0.017619      0.001153      0.000451
      4.91754      1.88261      6.47795        -0.008374      0.000712     -0.000136
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55115140 eV

  ML energy  without entropy=     -320.55115140  ML energy(sigma->0) =     -320.55115140

      MLFF:  cpu time      0.0106: real time      0.0136
     LOOP+:  cpu time      0.0106: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.38717656 E(eV): -.32055115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      826  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39245   -12.74897   -14.45152     1.22675    -1.33693    -0.55713
  in kB     -26.66877   -25.38738   -28.77772     2.44286    -2.66227    -1.10942
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.94 kB
  Total+kin.   -26.669     -25.387     -28.778       2.443      -2.662      -1.109
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11548      0.25493      6.51371        -0.012842     -0.001167     -0.001041
      0.35534     -4.04991      4.77608         0.022885      0.005290      0.001555
      1.21455     -2.94560      4.73543         0.076398     -0.040280     -0.005847
      0.61924     -2.02081      4.89744         0.036117      0.003944     -0.010927
     -2.27066      3.99796      8.64195         0.025083     -0.025145      0.000161
      1.93933     -2.99268      5.56676         0.014234     -0.015201      0.002529
     -5.04112     -1.69647      9.73254        -0.003402      0.014713      0.000961
     -4.21908     -3.35711      7.83257        -0.005857      0.002291      0.011276
     -3.34931     -0.84744      7.87365        -0.002233      0.000837     -0.003625
     -1.76737      0.13263      9.79325        -0.008338      0.003493     -0.000198
     -1.74334      1.36824      2.42965        -0.008475      0.003617      0.007259
     -1.73876      1.14604      7.36266        -0.003702      0.004857      0.001866
     -0.96554      1.82801      4.90035         0.018595     -0.018099      0.001670
     -0.80843      3.52074      6.93334        -0.000122     -0.000025     -0.010468
     -0.74813     -1.33214      7.78218        -0.000581      0.005969      0.002326
     -0.52749     -1.04157     11.89102        -0.001877      0.003170     -0.004358
     -4.37918      1.98561      9.66558        -0.011514      0.043591     -0.000540
      0.72115     -3.49350      7.67917        -0.012067     -0.002532      0.004352
      0.83507      5.58297      6.67557        -0.002134      0.001680      0.002696
      0.78738      1.13309      2.96259         0.001247      0.007045     -0.022183
      0.88931     -1.85254      9.81731         0.003506      0.004429     -0.002785
      0.88013      1.44942      6.82497         0.000025      0.000468      0.024664
      1.43388     -4.94558      9.80194         0.001799     -0.001191      0.001786
      1.91978     -1.17703      7.48003        -0.001115     -0.008615     -0.009959
      1.89574     -0.36378      4.87245        -0.046597      0.003172      0.000175
     -2.07168      1.07640     12.21288        -0.004072      0.002733     -0.000246
     -5.85677     -1.31122      7.23983        -0.003538      0.000308     -0.000203
     -1.77295      5.90135      7.23969        -0.000542     -0.003342      0.007182
     -0.58901     -5.68448      8.17692        -0.000972     -0.010523      0.017279
      3.68942      0.91325      6.68891        -0.005525     -0.002083     -0.009284
      4.54955      3.40789      6.97891        -0.007494      0.001521     -0.005025
     -4.61744     -1.81636      8.16532        -0.006815      0.007473      0.002580
     -1.87925     -0.24299      8.20078        -0.006635      0.004528     -0.000935
     -1.87133     -0.30218     11.36638        -0.005944      0.004324     -0.000421
     -0.67934      5.04890      6.40040        -0.003784      0.007423     -0.001545
     -0.59149      1.95083      6.49082         0.006274     -0.007599      0.004761
     -0.54499      1.96681      3.33309         0.001126     -0.002773     -0.002375
      0.72797     -1.93083      8.20714        -0.004023     -0.000415     -0.004249
      0.76123     -1.92967     11.42508        -0.003849      0.002839     -0.006013
      0.86885     -5.00245      8.28864        -0.007207     -0.002610      0.006848
      2.07137      0.25162      3.40378        -0.017659      0.001177      0.000466
      4.91752      1.88261      6.47795        -0.008373      0.000708     -0.000164
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55136230 eV

  ML energy  without entropy=     -320.55136230  ML energy(sigma->0) =     -320.55136230

      MLFF:  cpu time      0.0116: real time      0.0123
     LOOP+:  cpu time      0.0116: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.38912906 E(eV): -.32055136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      827  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39323   -12.75039   -14.45199     1.22519    -1.33670    -0.55730
  in kB     -26.67032   -25.39022   -28.77866     2.43976    -2.66180    -1.10976
  external pressure =      -26.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.95 kB
  Total+kin.   -26.670     -25.390     -28.779       2.440      -2.662      -1.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11544      0.25492      6.51371        -0.012886     -0.001161     -0.001078
      0.35551     -4.04987      4.77609         0.022885      0.005391      0.001593
      1.21514     -2.94591      4.73539         0.076622     -0.040408     -0.005852
      0.62037     -2.02068      4.89710         0.036280      0.003976     -0.010947
     -2.26988      3.99717      8.64196         0.025144     -0.025250      0.000163
      1.93978     -2.99316      5.56684         0.014283     -0.015279      0.002530
     -5.04114     -1.69639      9.73255        -0.003400      0.014668      0.000963
     -4.21911     -3.35710      7.83264        -0.005861      0.002283      0.011249
     -3.34933     -0.84744      7.87363        -0.002240      0.000831     -0.003620
     -1.76742      0.13265      9.79325        -0.008344      0.003499     -0.000205
     -1.74339      1.36826      2.42969        -0.008504      0.003605      0.007285
     -1.73878      1.14607      7.36267        -0.003692      0.004838      0.001845
     -0.96543      1.82790      4.90036         0.018603     -0.018067      0.001668
     -0.80843      3.52074      6.93328        -0.000151     -0.000027     -0.010428
     -0.74813     -1.33211      7.78219        -0.000584      0.005962      0.002331
     -0.52750     -1.04155     11.89100        -0.001879      0.003179     -0.004363
     -4.37925      1.98587      9.66558        -0.011608      0.043821     -0.000494
      0.72108     -3.49351      7.67920        -0.012070     -0.002533      0.004359
      0.83505      5.58298      6.67559        -0.002126      0.001652      0.002678
      0.78739      1.13313      2.96246         0.001240      0.007059     -0.022196
      0.88933     -1.85252      9.81729         0.003509      0.004428     -0.002784
      0.88013      1.44942      6.82512         0.000032      0.000496      0.024648
      1.43389     -4.94558      9.80195         0.001855     -0.001164      0.001787
      1.91977     -1.17708      7.47997        -0.001125     -0.008597     -0.009961
      1.89547     -0.36376      4.87245        -0.046776      0.003139      0.000167
     -2.07171      1.07642     12.21287        -0.004116      0.002720     -0.000250
     -5.85679     -1.31122      7.23982        -0.003548      0.000296     -0.000196
     -1.77295      5.90133      7.23974        -0.000509     -0.003306      0.007180
     -0.58902     -5.68454      8.17702        -0.000986     -0.010515      0.017420
      3.68939      0.91324      6.68886        -0.005534     -0.002100     -0.009392
      4.54951      3.40790      6.97888        -0.007518      0.001512     -0.005033
     -4.61746     -1.81633      8.16533        -0.006821      0.007449      0.002574
     -1.87927     -0.24297      8.20078        -0.006644      0.004518     -0.000943
     -1.87135     -0.30216     11.36638        -0.005958      0.004315     -0.000437
     -0.67935      5.04892      6.40040        -0.003788      0.007407     -0.001539
     -0.59147      1.95080      6.49083         0.006273     -0.007595      0.004749
     -0.54499      1.96680      3.33308         0.001106     -0.002771     -0.002387
      0.72796     -1.93083      8.20713        -0.004024     -0.000410     -0.004247
      0.76122     -1.92966     11.42506        -0.003863      0.002829     -0.006013
      0.86882     -5.00246      8.28866        -0.007208     -0.002597      0.006887
      2.07131      0.25163      3.40378        -0.017699      0.001202      0.000481
      4.91749      1.88261      6.47795        -0.008371      0.000705     -0.000192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55157398 eV

  ML energy  without entropy=     -320.55157398  ML energy(sigma->0) =     -320.55157398

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.39108321 E(eV): -.32055157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      828  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39402   -12.75182   -14.45247     1.22363    -1.33646    -0.55746
  in kB     -26.67189   -25.39307   -28.77961     2.43665    -2.66133    -1.11009
  external pressure =      -26.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.95 kB
  Total+kin.   -26.672     -25.393     -28.780       2.437      -2.661      -1.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11539      0.25492      6.51370        -0.012930     -0.001154     -0.001115
      0.35569     -4.04983      4.77610         0.022885      0.005491      0.001631
      1.21574     -2.94623      4.73534         0.076846     -0.040536     -0.005856
      0.62149     -2.02056      4.89676         0.036444      0.004008     -0.010967
     -2.26910      3.99639      8.64196         0.025206     -0.025355      0.000165
      1.94022     -2.99363      5.56692         0.014332     -0.015358      0.002531
     -5.04116     -1.69630      9.73255        -0.003397      0.014623      0.000964
     -4.21914     -3.35708      7.83271        -0.005866      0.002276      0.011222
     -3.34934     -0.84743      7.87361        -0.002246      0.000825     -0.003614
     -1.76747      0.13267      9.79324        -0.008350      0.003506     -0.000211
     -1.74344      1.36828      2.42973        -0.008533      0.003593      0.007310
     -1.73880      1.14610      7.36268        -0.003682      0.004819      0.001823
     -0.96532      1.82779      4.90037         0.018612     -0.018036      0.001665
     -0.80844      3.52074      6.93322        -0.000181     -0.000030     -0.010387
     -0.74813     -1.33207      7.78220        -0.000586      0.005956      0.002337
     -0.52751     -1.04154     11.89097        -0.001881      0.003188     -0.004368
     -4.37931      1.98612      9.66558        -0.011702      0.044051     -0.000447
      0.72101     -3.49353      7.67922        -0.012074     -0.002533      0.004366
      0.83504      5.58299      6.67560        -0.002118      0.001624      0.002661
      0.78740      1.13317      2.96233         0.001233      0.007073     -0.022210
      0.88935     -1.85249      9.81727         0.003512      0.004428     -0.002783
      0.88013      1.44943      6.82526         0.000040      0.000523      0.024631
      1.43390     -4.94559      9.80197         0.001911     -0.001138      0.001789
      1.91976     -1.17713      7.47991        -0.001135     -0.008578     -0.009963
      1.89520     -0.36374      4.87245        -0.046956      0.003106      0.000159
     -2.07173      1.07644     12.21287        -0.004161      0.002706     -0.000254
     -5.85681     -1.31122      7.23982        -0.003558      0.000285     -0.000188
     -1.77296      5.90131      7.23978        -0.000477     -0.003269      0.007178
     -0.58902     -5.68460      8.17712        -0.001000     -0.010507      0.017562
      3.68935      0.91323      6.68881        -0.005542     -0.002116     -0.009501
      4.54947      3.40791      6.97885        -0.007542      0.001503     -0.005040
     -4.61748     -1.81631      8.16533        -0.006827      0.007425      0.002568
     -1.87929     -0.24296      8.20078        -0.006652      0.004507     -0.000951
     -1.87137     -0.30215     11.36638        -0.005973      0.004305     -0.000454
     -0.67936      5.04895      6.40039        -0.003791      0.007392     -0.001533
     -0.59145      1.95078      6.49085         0.006273     -0.007592      0.004737
     -0.54499      1.96679      3.33307         0.001086     -0.002769     -0.002398
      0.72794     -1.93083      8.20711        -0.004024     -0.000404     -0.004245
      0.76120     -1.92965     11.42504        -0.003878      0.002819     -0.006013
      0.86880     -5.00246      8.28868        -0.007208     -0.002584      0.006926
      2.07125      0.25163      3.40378        -0.017740      0.001227      0.000495
      4.91746      1.88261      6.47795        -0.008369      0.000701     -0.000221
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55178645 eV

  ML energy  without entropy=     -320.55178645  ML energy(sigma->0) =     -320.55178645

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.39303903 E(eV): -.32055179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      829  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39481   -12.75326   -14.45295     1.22207    -1.33622    -0.55762
  in kB     -26.67348   -25.39592   -28.78057     2.43353    -2.66086    -1.11041
  external pressure =      -26.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.95 kB
  Total+kin.   -26.673     -25.396     -28.781       2.433      -2.661      -1.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11535      0.25491      6.51370        -0.012975     -0.001147     -0.001152
      0.35587     -4.04978      4.77611         0.022885      0.005592      0.001668
      1.21633     -2.94654      4.73529         0.077072     -0.040665     -0.005862
      0.62262     -2.02044      4.89642         0.036608      0.004041     -0.010987
     -2.26832      3.99561      8.64197         0.025268     -0.025461      0.000166
      1.94066     -2.99410      5.56700         0.014381     -0.015437      0.002532
     -5.04118     -1.69621      9.73256        -0.003395      0.014578      0.000966
     -4.21918     -3.35707      7.83277        -0.005871      0.002268      0.011196
     -3.34935     -0.84743      7.87359        -0.002253      0.000819     -0.003608
     -1.76752      0.13269      9.79324        -0.008357      0.003512     -0.000217
     -1.74349      1.36830      2.42978        -0.008562      0.003581      0.007335
     -1.73883      1.14612      7.36269        -0.003672      0.004800      0.001802
     -0.96522      1.82769      4.90038         0.018620     -0.018004      0.001663
     -0.80844      3.52074      6.93316        -0.000211     -0.000033     -0.010346
     -0.74814     -1.33204      7.78222        -0.000589      0.005949      0.002343
     -0.52752     -1.04152     11.89095        -0.001882      0.003197     -0.004374
     -4.37938      1.98638      9.66557        -0.011797      0.044282     -0.000400
      0.72094     -3.49354      7.67925        -0.012077     -0.002534      0.004372
      0.83503      5.58300      6.67562        -0.002110      0.001595      0.002643
      0.78741      1.13321      2.96220         0.001226      0.007087     -0.022224
      0.88937     -1.85246      9.81726         0.003514      0.004428     -0.002782
      0.88013      1.44943      6.82541         0.000049      0.000551      0.024615
      1.43391     -4.94560      9.80198         0.001968     -0.001112      0.001791
      1.91976     -1.17718      7.47985        -0.001146     -0.008560     -0.009965
      1.89493     -0.36372      4.87245        -0.047136      0.003074      0.000151
     -2.07176      1.07645     12.21287        -0.004205      0.002693     -0.000259
     -5.85683     -1.31121      7.23982        -0.003568      0.000274     -0.000180
     -1.77296      5.90129      7.23982        -0.000444     -0.003233      0.007177
     -0.58903     -5.68466      8.17722        -0.001015     -0.010499      0.017704
      3.68932      0.91322      6.68875        -0.005551     -0.002133     -0.009610
      4.54942      3.40792      6.97882        -0.007566      0.001494     -0.005047
     -4.61751     -1.81628      8.16534        -0.006833      0.007401      0.002562
     -1.87931     -0.24294      8.20077        -0.006661      0.004496     -0.000959
     -1.87139     -0.30214     11.36638        -0.005987      0.004296     -0.000471
     -0.67937      5.04897      6.40039        -0.003795      0.007376     -0.001528
     -0.59143      1.95075      6.49086         0.006273     -0.007589      0.004726
     -0.54498      1.96678      3.33306         0.001066     -0.002766     -0.002410
      0.72793     -1.93083      8.20710        -0.004025     -0.000399     -0.004243
      0.76119     -1.92964     11.42502        -0.003892      0.002808     -0.006014
      0.86877     -5.00247      8.28871        -0.007208     -0.002571      0.006965
      2.07119      0.25164      3.40378        -0.017781      0.001252      0.000509
      4.91743      1.88262      6.47795        -0.008367      0.000697     -0.000249
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55199970 eV

  ML energy  without entropy=     -320.55199970  ML energy(sigma->0) =     -320.55199970

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.39499653 E(eV): -.32055200E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      830  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39561   -12.75469   -14.45343     1.22050    -1.33598    -0.55778
  in kB     -26.67507   -25.39878   -28.78154     2.43041    -2.66038    -1.11072
  external pressure =      -26.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.95 kB
  Total+kin.   -26.675     -25.399     -28.782       2.430      -2.660      -1.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11530      0.25491      6.51370        -0.013019     -0.001140     -0.001188
      0.35605     -4.04974      4.77613         0.022884      0.005694      0.001706
      1.21693     -2.94685      4.73525         0.077299     -0.040796     -0.005868
      0.62375     -2.02032      4.89608         0.036773      0.004073     -0.011007
     -2.26753      3.99482      8.64197         0.025330     -0.025568      0.000168
      1.94111     -2.99458      5.56707         0.014430     -0.015516      0.002532
     -5.04120     -1.69613      9.73256        -0.003393      0.014533      0.000969
     -4.21921     -3.35706      7.83284        -0.005876      0.002261      0.011169
     -3.34937     -0.84742      7.87357        -0.002260      0.000813     -0.003602
     -1.76757      0.13271      9.79324        -0.008363      0.003518     -0.000224
     -1.74354      1.36832      2.42982        -0.008592      0.003568      0.007360
     -1.73885      1.14615      7.36270        -0.003662      0.004781      0.001780
     -0.96511      1.82758      4.90039         0.018629     -0.017973      0.001660
     -0.80844      3.52074      6.93310        -0.000241     -0.000035     -0.010305
     -0.74814     -1.33200      7.78223        -0.000592      0.005942      0.002348
     -0.52753     -1.04150     11.89092        -0.001884      0.003206     -0.004379
     -4.37945      1.98663      9.66557        -0.011892      0.044513     -0.000353
      0.72087     -3.49356      7.67927        -0.012081     -0.002535      0.004379
      0.83502      5.58301      6.67563        -0.002103      0.001567      0.002626
      0.78741      1.13325      2.96207         0.001219      0.007102     -0.022238
      0.88939     -1.85244      9.81724         0.003517      0.004428     -0.002781
      0.88013      1.44943      6.82555         0.000057      0.000580      0.024599
      1.43392     -4.94560      9.80199         0.002024     -0.001086      0.001792
      1.91975     -1.17723      7.47980        -0.001156     -0.008541     -0.009967
      1.89465     -0.36371      4.87246        -0.047317      0.003042      0.000143
     -2.07178      1.07647     12.21287        -0.004249      0.002679     -0.000263
     -5.85685     -1.31121      7.23982        -0.003578      0.000262     -0.000173
     -1.77296      5.90127      7.23986        -0.000412     -0.003196      0.007176
     -0.58903     -5.68472      8.17732        -0.001029     -0.010490      0.017846
      3.68929      0.91321      6.68870        -0.005559     -0.002149     -0.009719
      4.54938      3.40793      6.97879        -0.007589      0.001485     -0.005055
     -4.61753     -1.81626      8.16535        -0.006840      0.007377      0.002556
     -1.87934     -0.24293      8.20077        -0.006670      0.004485     -0.000966
     -1.87141     -0.30212     11.36637        -0.006002      0.004286     -0.000487
     -0.67939      5.04900      6.40038        -0.003799      0.007361     -0.001522
     -0.59141      1.95073      6.49088         0.006273     -0.007586      0.004714
     -0.54498      1.96677      3.33306         0.001046     -0.002764     -0.002422
      0.72792     -1.93083      8.20709        -0.004025     -0.000394     -0.004241
      0.76118     -1.92963     11.42500        -0.003907      0.002798     -0.006014
      0.86875     -5.00248      8.28873        -0.007208     -0.002558      0.007004
      2.07113      0.25164      3.40378        -0.017822      0.001277      0.000523
      4.91740      1.88262      6.47795        -0.008365      0.000694     -0.000277
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55221376 eV

  ML energy  without entropy=     -320.55221376  ML energy(sigma->0) =     -320.55221376

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.39695571 E(eV): -.32055221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      831  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39642   -12.75612   -14.45392     1.21892    -1.33575    -0.55793
  in kB     -26.67668   -25.40164   -28.78251     2.42727    -2.65991    -1.11102
  external pressure =      -26.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.95 kB
  Total+kin.   -26.677     -25.402     -28.782       2.427      -2.660      -1.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11526      0.25491      6.51369        -0.013064     -0.001133     -0.001224
      0.35623     -4.04970      4.77614         0.022884      0.005795      0.001743
      1.21752     -2.94717      4.73520         0.077527     -0.040927     -0.005875
      0.62488     -2.02019      4.89574         0.036939      0.004106     -0.011028
     -2.26675      3.99403      8.64198         0.025393     -0.025675      0.000170
      1.94155     -2.99506      5.56715         0.014479     -0.015596      0.002533
     -5.04122     -1.69604      9.73257        -0.003392      0.014489      0.000971
     -4.21925     -3.35704      7.83290        -0.005880      0.002254      0.011142
     -3.34938     -0.84742      7.87355        -0.002267      0.000807     -0.003596
     -1.76762      0.13273      9.79324        -0.008369      0.003525     -0.000230
     -1.74359      1.36834      2.42986        -0.008621      0.003556      0.007385
     -1.73887      1.14618      7.36271        -0.003651      0.004762      0.001759
     -0.96500      1.82748      4.90040         0.018639     -0.017941      0.001658
     -0.80844      3.52074      6.93304        -0.000272     -0.000038     -0.010263
     -0.74814     -1.33197      7.78224        -0.000594      0.005935      0.002354
     -0.52754     -1.04148     11.89089        -0.001886      0.003214     -0.004384
     -4.37952      1.98689      9.66557        -0.011987      0.044746     -0.000306
      0.72080     -3.49357      7.67930        -0.012084     -0.002536      0.004386
      0.83500      5.58302      6.67565        -0.002095      0.001538      0.002608
      0.78742      1.13330      2.96194         0.001212      0.007116     -0.022253
      0.88941     -1.85241      9.81723         0.003520      0.004428     -0.002779
      0.88013      1.44944      6.82569         0.000065      0.000608      0.024583
      1.43393     -4.94561      9.80200         0.002081     -0.001060      0.001794
      1.91974     -1.17728      7.47974        -0.001167     -0.008523     -0.009969
      1.89438     -0.36369      4.87246        -0.047498      0.003011      0.000135
     -2.07180      1.07648     12.21287        -0.004294      0.002665     -0.000267
     -5.85687     -1.31121      7.23982        -0.003588      0.000251     -0.000165
     -1.77297      5.90126      7.23990        -0.000379     -0.003160      0.007174
     -0.58904     -5.68478      8.17742        -0.001044     -0.010482      0.017988
      3.68926      0.91319      6.68864        -0.005568     -0.002166     -0.009827
      4.54933      3.40793      6.97876        -0.007613      0.001477     -0.005062
     -4.61755     -1.81624      8.16536        -0.006846      0.007354      0.002551
     -1.87936     -0.24291      8.20077        -0.006679      0.004474     -0.000974
     -1.87143     -0.30211     11.36637        -0.006016      0.004276     -0.000504
     -0.67940      5.04902      6.40038        -0.003802      0.007345     -0.001515
     -0.59138      1.95070      6.49090         0.006273     -0.007582      0.004702
     -0.54497      1.96676      3.33305         0.001027     -0.002761     -0.002434
      0.72790     -1.93083      8.20707        -0.004026     -0.000388     -0.004240
      0.76117     -1.92962     11.42498        -0.003921      0.002788     -0.006014
      0.86873     -5.00249      8.28875        -0.007209     -0.002545      0.007043
      2.07107      0.25164      3.40379        -0.017864      0.001303      0.000536
      4.91738      1.88262      6.47795        -0.008363      0.000690     -0.000305
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55242862 eV

  ML energy  without entropy=     -320.55242862  ML energy(sigma->0) =     -320.55242862

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.39891659 E(eV): -.32055243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      832  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39724   -12.75756   -14.45442     1.21734    -1.33551    -0.55808
  in kB     -26.67830   -25.40450   -28.78350     2.42412    -2.65944    -1.11131
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.96 kB
  Total+kin.   -26.678     -25.404     -28.783       2.424      -2.659      -1.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11521      0.25490      6.51369        -0.013109     -0.001126     -0.001260
      0.35640     -4.04966      4.77615         0.022883      0.005898      0.001780
      1.21812     -2.94748      4.73516         0.077756     -0.041060     -0.005882
      0.62601     -2.02007      4.89540         0.037105      0.004139     -0.011049
     -2.26597      3.99325      8.64198         0.025456     -0.025783      0.000172
      1.94200     -2.99553      5.56723         0.014529     -0.015677      0.002534
     -5.04124     -1.69596      9.73257        -0.003390      0.014444      0.000973
     -4.21928     -3.35703      7.83297        -0.005885      0.002246      0.011116
     -3.34939     -0.84741      7.87352        -0.002274      0.000801     -0.003590
     -1.76766      0.13275      9.79324        -0.008375      0.003531     -0.000236
     -1.74364      1.36836      2.42990        -0.008650      0.003544      0.007411
     -1.73889      1.14621      7.36273        -0.003641      0.004743      0.001737
     -0.96489      1.82737      4.90040         0.018648     -0.017910      0.001655
     -0.80844      3.52074      6.93298        -0.000303     -0.000040     -0.010222
     -0.74815     -1.33193      7.78226        -0.000597      0.005929      0.002360
     -0.52755     -1.04146     11.89087        -0.001888      0.003223     -0.004390
     -4.37958      1.98714      9.66557        -0.012082      0.044979     -0.000259
      0.72073     -3.49359      7.67932        -0.012087     -0.002536      0.004393
      0.83499      5.58303      6.67566        -0.002087      0.001510      0.002590
      0.78743      1.13334      2.96182         0.001206      0.007131     -0.022268
      0.88943     -1.85239      9.81721         0.003523      0.004428     -0.002778
      0.88013      1.44944      6.82583         0.000073      0.000637      0.024568
      1.43395     -4.94562      9.80201         0.002137     -0.001035      0.001795
      1.91974     -1.17733      7.47968        -0.001177     -0.008504     -0.009972
      1.89411     -0.36367      4.87246        -0.047681      0.002979      0.000127
     -2.07183      1.07650     12.21287        -0.004338      0.002651     -0.000271
     -5.85689     -1.31121      7.23982        -0.003598      0.000240     -0.000157
     -1.77297      5.90124      7.23995        -0.000347     -0.003123      0.007173
     -0.58905     -5.68484      8.17753        -0.001059     -0.010475      0.018131
      3.68922      0.91318      6.68859        -0.005577     -0.002182     -0.009936
      4.54929      3.40794      6.97873        -0.007637      0.001468     -0.005070
     -4.61757     -1.81621      8.16537        -0.006853      0.007330      0.002545
     -1.87938     -0.24290      8.20076        -0.006688      0.004463     -0.000982
     -1.87145     -0.30209     11.36637        -0.006031      0.004266     -0.000521
     -0.67941      5.04905      6.40037        -0.003806      0.007330     -0.001509
     -0.59136      1.95068      6.49091         0.006273     -0.007579      0.004691
     -0.54497      1.96675      3.33304         0.001007     -0.002758     -0.002446
      0.72789     -1.93084      8.20706        -0.004026     -0.000383     -0.004238
      0.76115     -1.92961     11.42496        -0.003935      0.002778     -0.006015
      0.86870     -5.00250      8.28878        -0.007209     -0.002532      0.007082
      2.07101      0.25165      3.40379        -0.017905      0.001329      0.000549
      4.91735      1.88262      6.47795        -0.008361      0.000686     -0.000333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55264429 eV

  ML energy  without entropy=     -320.55264429  ML energy(sigma->0) =     -320.55264429

      MLFF:  cpu time      0.0108: real time      0.0129
     LOOP+:  cpu time      0.0108: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.40087918 E(eV): -.32055264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      833  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39806   -12.75900   -14.45492     1.21576    -1.33527    -0.55822
  in kB     -26.67993   -25.40736   -28.78450     2.42097    -2.65897    -1.11160
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.96 kB
  Total+kin.   -26.680     -25.407     -28.784       2.421      -2.659      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11517      0.25490      6.51368        -0.013154     -0.001118     -0.001295
      0.35658     -4.04961      4.77616         0.022883      0.006000      0.001818
      1.21871     -2.94780      4.73511         0.077986     -0.041193     -0.005890
      0.62714     -2.01994      4.89506         0.037272      0.004172     -0.011070
     -2.26519      3.99246      8.64199         0.025520     -0.025892      0.000174
      1.94244     -2.99601      5.56731         0.014578     -0.015758      0.002534
     -5.04126     -1.69588      9.73258        -0.003388      0.014399      0.000975
     -4.21931     -3.35702      7.83303        -0.005890      0.002239      0.011089
     -3.34940     -0.84741      7.87350        -0.002281      0.000796     -0.003583
     -1.76771      0.13277      9.79324        -0.008381      0.003537     -0.000242
     -1.74369      1.36838      2.42995        -0.008679      0.003532      0.007436
     -1.73891      1.14624      7.36274        -0.003631      0.004723      0.001715
     -0.96478      1.82727      4.90041         0.018658     -0.017878      0.001652
     -0.80844      3.52074      6.93292        -0.000334     -0.000043     -0.010180
     -0.74815     -1.33190      7.78227        -0.000600      0.005922      0.002365
     -0.52757     -1.04144     11.89084        -0.001890      0.003232     -0.004395
     -4.37965      1.98740      9.66556        -0.012178      0.045213     -0.000211
      0.72066     -3.49360      7.67935        -0.012091     -0.002537      0.004400
      0.83498      5.58303      6.67568        -0.002080      0.001481      0.002573
      0.78743      1.13338      2.96169         0.001199      0.007147     -0.022283
      0.88945     -1.85236      9.81719         0.003526      0.004428     -0.002777
      0.88013      1.44944      6.82598         0.000082      0.000665      0.024553
      1.43396     -4.94562      9.80202         0.002193     -0.001009      0.001797
      1.91973     -1.17738      7.47962        -0.001188     -0.008485     -0.009974
      1.89383     -0.36365      4.87246        -0.047864      0.002948      0.000119
     -2.07185      1.07651     12.21287        -0.004383      0.002637     -0.000276
     -5.85691     -1.31121      7.23982        -0.003608      0.000229     -0.000149
     -1.77297      5.90122      7.23999        -0.000314     -0.003087      0.007173
     -0.58905     -5.68490      8.17763        -0.001073     -0.010467      0.018274
      3.68919      0.91317      6.68853        -0.005585     -0.002198     -0.010045
      4.54925      3.40795      6.97870        -0.007661      0.001459     -0.005077
     -4.61760     -1.81619      8.16538        -0.006860      0.007307      0.002539
     -1.87940     -0.24289      8.20076        -0.006697      0.004452     -0.000990
     -1.87147     -0.30208     11.36637        -0.006045      0.004256     -0.000538
     -0.67942      5.04907      6.40037        -0.003811      0.007314     -0.001503
     -0.59134      1.95065      6.49093         0.006273     -0.007576      0.004679
     -0.54497      1.96674      3.33303         0.000987     -0.002755     -0.002458
      0.72788     -1.93084      8.20704        -0.004026     -0.000378     -0.004236
      0.76114     -1.92960     11.42494        -0.003950      0.002768     -0.006015
      0.86868     -5.00251      8.28880        -0.007210     -0.002520      0.007121
      2.07095      0.25165      3.40379        -0.017947      0.001355      0.000562
      4.91732      1.88263      6.47795        -0.008360      0.000683     -0.000361
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55286078 eV

  ML energy  without entropy=     -320.55286078  ML energy(sigma->0) =     -320.55286078

      MLFF:  cpu time      0.0107: real time      0.0129
     LOOP+:  cpu time      0.0107: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.40284349 E(eV): -.32055286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      834  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39888   -12.76044   -14.45543     1.21417    -1.33503    -0.55836
  in kB     -26.68158   -25.41023   -28.78551     2.41781    -2.65849    -1.11187
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.96 kB
  Total+kin.   -26.681     -25.410     -28.785       2.418      -2.658      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11512      0.25489      6.51368        -0.013199     -0.001110     -0.001330
      0.35675     -4.04957      4.77618         0.022882      0.006103      0.001855
      1.21931     -2.94811      4.73507         0.078217     -0.041327     -0.005898
      0.62828     -2.01981      4.89472         0.037440      0.004205     -0.011091
     -2.26441      3.99167      8.64199         0.025584     -0.026002      0.000176
      1.94289     -2.99649      5.56739         0.014628     -0.015839      0.002535
     -5.04128     -1.69579      9.73258        -0.003387      0.014354      0.000978
     -4.21935     -3.35700      7.83310        -0.005895      0.002232      0.011063
     -3.34942     -0.84740      7.87348        -0.002288      0.000790     -0.003577
     -1.76776      0.13279      9.79324        -0.008387      0.003544     -0.000249
     -1.74373      1.36840      2.42999        -0.008709      0.003520      0.007462
     -1.73893      1.14626      7.36275        -0.003621      0.004704      0.001693
     -0.96468      1.82717      4.90042         0.018668     -0.017847      0.001650
     -0.80844      3.52074      6.93286        -0.000365     -0.000046     -0.010138
     -0.74815     -1.33186      7.78229        -0.000603      0.005914      0.002371
     -0.52758     -1.04143     11.89082        -0.001892      0.003240     -0.004401
     -4.37972      1.98766      9.66556        -0.012274      0.045447     -0.000163
      0.72059     -3.49362      7.67937        -0.012094     -0.002538      0.004408
      0.83497      5.58304      6.67569        -0.002072      0.001452      0.002555
      0.78744      1.13342      2.96156         0.001193      0.007162     -0.022299
      0.88947     -1.85234      9.81718         0.003529      0.004428     -0.002776
      0.88013      1.44945      6.82612         0.000090      0.000694      0.024538
      1.43397     -4.94563      9.80203         0.002250     -0.000984      0.001799
      1.91972     -1.17743      7.47957        -0.001199     -0.008467     -0.009976
      1.89356     -0.36363      4.87246        -0.048047      0.002918      0.000111
     -2.07188      1.07653     12.21286        -0.004427      0.002623     -0.000280
     -5.85694     -1.31121      7.23982        -0.003618      0.000219     -0.000141
     -1.77297      5.90120      7.24003        -0.000282     -0.003051      0.007172
     -0.58906     -5.68496      8.17773        -0.001088     -0.010459      0.018417
      3.68916      0.91316      6.68847        -0.005594     -0.002215     -0.010154
      4.54920      3.40796      6.97867        -0.007684      0.001450     -0.005085
     -4.61762     -1.81616      8.16538        -0.006866      0.007284      0.002534
     -1.87942     -0.24287      8.20076        -0.006706      0.004441     -0.000998
     -1.87149     -0.30207     11.36637        -0.006060      0.004246     -0.000555
     -0.67944      5.04909      6.40036        -0.003815      0.007298     -0.001496
     -0.59132      1.95063      6.49094         0.006273     -0.007573      0.004667
     -0.54496      1.96673      3.33302         0.000967     -0.002752     -0.002471
      0.72786     -1.93084      8.20703        -0.004027     -0.000373     -0.004234
      0.76113     -1.92959     11.42492        -0.003964      0.002759     -0.006016
      0.86866     -5.00252      8.28882        -0.007210     -0.002507      0.007160
      2.07090      0.25166      3.40379        -0.017989      0.001382      0.000574
      4.91729      1.88263      6.47795        -0.008358      0.000679     -0.000389
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55307809 eV

  ML energy  without entropy=     -320.55307809  ML energy(sigma->0) =     -320.55307809

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.40480953 E(eV): -.32055308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      835  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39972   -12.76188   -14.45594     1.21258    -1.33480    -0.55849
  in kB     -26.68324   -25.41311   -28.78653     2.41464    -2.65802    -1.11213
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.96 kB
  Total+kin.   -26.683     -25.413     -28.787       2.415      -2.658      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11508      0.25489      6.51368        -0.013245     -0.001102     -0.001365
      0.35693     -4.04952      4.77619         0.022882      0.006206      0.001891
      1.21990     -2.94842      4.73502         0.078449     -0.041462     -0.005906
      0.62942     -2.01969      4.89438         0.037609      0.004238     -0.011113
     -2.26363      3.99088      8.64200         0.025648     -0.026113      0.000178
      1.94333     -2.99697      5.56746         0.014678     -0.015921      0.002535
     -5.04130     -1.69571      9.73259        -0.003385      0.014309      0.000980
     -4.21938     -3.35699      7.83316        -0.005900      0.002225      0.011036
     -3.34943     -0.84740      7.87346        -0.002295      0.000785     -0.003571
     -1.76781      0.13281      9.79324        -0.008393      0.003550     -0.000255
     -1.74378      1.36842      2.43003        -0.008738      0.003507      0.007488
     -1.73895      1.14629      7.36276        -0.003610      0.004684      0.001671
     -0.96457      1.82706      4.90043         0.018678     -0.017815      0.001647
     -0.80844      3.52074      6.93280        -0.000397     -0.000049     -0.010095
     -0.74816     -1.33183      7.78230        -0.000606      0.005907      0.002377
     -0.52759     -1.04141     11.89079        -0.001894      0.003249     -0.004406
     -4.37979      1.98792      9.66556        -0.012370      0.045682     -0.000115
      0.72052     -3.49363      7.67940        -0.012097     -0.002539      0.004415
      0.83495      5.58305      6.67571        -0.002065      0.001424      0.002537
      0.78745      1.13346      2.96143         0.001186      0.007178     -0.022314
      0.88949     -1.85231      9.81716         0.003533      0.004428     -0.002775
      0.88013      1.44945      6.82626         0.000098      0.000724      0.024523
      1.43398     -4.94564      9.80204         0.002306     -0.000958      0.001800
      1.91972     -1.17748      7.47951        -0.001211     -0.008448     -0.009979
      1.89328     -0.36362      4.87246        -0.048232      0.002888      0.000103
     -2.07190      1.07655     12.21286        -0.004472      0.002609     -0.000284
     -5.85696     -1.31120      7.23982        -0.003628      0.000208     -0.000133
     -1.77298      5.90118      7.24007        -0.000250     -0.003015      0.007172
     -0.58906     -5.68502      8.17784        -0.001103     -0.010451      0.018560
      3.68913      0.91314      6.68841        -0.005603     -0.002231     -0.010264
      4.54916      3.40797      6.97865        -0.007708      0.001442     -0.005093
     -4.61764     -1.81614      8.16539        -0.006873      0.007261      0.002529
     -1.87945     -0.24286      8.20075        -0.006715      0.004429     -0.001005
     -1.87151     -0.30205     11.36637        -0.006075      0.004236     -0.000571
     -0.67945      5.04912      6.40036        -0.003820      0.007282     -0.001489
     -0.59130      1.95060      6.49096         0.006273     -0.007570      0.004656
     -0.54496      1.96672      3.33302         0.000947     -0.002748     -0.002483
      0.72785     -1.93084      8.20702        -0.004027     -0.000368     -0.004233
      0.76111     -1.92958     11.42490        -0.003979      0.002749     -0.006016
      0.86863     -5.00252      8.28885        -0.007211     -0.002494      0.007200
      2.07084      0.25166      3.40379        -0.018032      0.001409      0.000587
      4.91727      1.88263      6.47795        -0.008356      0.000675     -0.000417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55329624 eV

  ML energy  without entropy=     -320.55329624  ML energy(sigma->0) =     -320.55329624

      MLFF:  cpu time      0.0099: real time      0.0185
     LOOP+:  cpu time      0.0099: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.40677730 E(eV): -.32055330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      836  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40056   -12.76333   -14.45646     1.21098    -1.33456    -0.55861
  in kB     -26.68492   -25.41599   -28.78756     2.41146    -2.65755    -1.11238
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.96 kB
  Total+kin.   -26.685     -25.416     -28.788       2.411      -2.658      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11503      0.25489      6.51367        -0.013291     -0.001094     -0.001399
      0.35710     -4.04948      4.77621         0.022881      0.006310      0.001928
      1.22050     -2.94874      4.73498         0.078682     -0.041598     -0.005915
      0.63056     -2.01956      4.89404         0.037778      0.004271     -0.011135
     -2.26285      3.99008      8.64200         0.025713     -0.026224      0.000180
      1.94378     -2.99746      5.56754         0.014728     -0.016004      0.002536
     -5.04132     -1.69563      9.73260        -0.003384      0.014264      0.000983
     -4.21942     -3.35698      7.83322        -0.005905      0.002219      0.011010
     -3.34944     -0.84739      7.87344        -0.002302      0.000779     -0.003564
     -1.76786      0.13283      9.79323        -0.008399      0.003556     -0.000261
     -1.74383      1.36844      2.43007        -0.008768      0.003495      0.007513
     -1.73897      1.14632      7.36277        -0.003600      0.004664      0.001649
     -0.96446      1.82696      4.90044         0.018688     -0.017783      0.001645
     -0.80845      3.52074      6.93274        -0.000429     -0.000052     -0.010053
     -0.74816     -1.33180      7.78231        -0.000609      0.005900      0.002382
     -0.52760     -1.04139     11.89077        -0.001896      0.003257     -0.004412
     -4.37986      1.98818      9.66556        -0.012466      0.045918     -0.000067
      0.72045     -3.49365      7.67942        -0.012101     -0.002540      0.004422
      0.83494      5.58306      6.67572        -0.002057      0.001395      0.002520
      0.78745      1.13350      2.96130         0.001180      0.007194     -0.022331
      0.88951     -1.85229      9.81715         0.003536      0.004429     -0.002775
      0.88013      1.44945      6.82640         0.000107      0.000753      0.024508
      1.43400     -4.94564      9.80205         0.002362     -0.000933      0.001802
      1.91971     -1.17753      7.47945        -0.001222     -0.008429     -0.009982
      1.89301     -0.36360      4.87246        -0.048417      0.002858      0.000095
     -2.07193      1.07656     12.21286        -0.004517      0.002595     -0.000288
     -5.85698     -1.31120      7.23981        -0.003638      0.000197     -0.000125
     -1.77298      5.90116      7.24011        -0.000217     -0.002979      0.007171
     -0.58907     -5.68508      8.17794        -0.001117     -0.010444      0.018704
      3.68910      0.91313      6.68836        -0.005612     -0.002247     -0.010373
      4.54912      3.40798      6.97862        -0.007732      0.001433     -0.005100
     -4.61766     -1.81611      8.16540        -0.006880      0.007238      0.002524
     -1.87947     -0.24284      8.20075        -0.006724      0.004418     -0.001013
     -1.87153     -0.30204     11.36636        -0.006090      0.004226     -0.000588
     -0.67946      5.04914      6.40035        -0.003824      0.007266     -0.001483
     -0.59128      1.95058      6.49097         0.006273     -0.007567      0.004644
     -0.54496      1.96672      3.33301         0.000928     -0.002745     -0.002496
      0.72784     -1.93084      8.20700        -0.004027     -0.000363     -0.004231
      0.76110     -1.92958     11.42488        -0.003993      0.002739     -0.006017
      0.86861     -5.00253      8.28887        -0.007211     -0.002482      0.007239
      2.07078      0.25167      3.40379        -0.018075      0.001436      0.000599
      4.91724      1.88263      6.47794        -0.008354      0.000672     -0.000445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55351523 eV

  ML energy  without entropy=     -320.55351523  ML energy(sigma->0) =     -320.55351523

      MLFF:  cpu time      0.0104: real time      0.0135
     LOOP+:  cpu time      0.0104: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.40874682 E(eV): -.32055352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      837  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40141   -12.76478   -14.45698     1.20938    -1.33433    -0.55874
  in kB     -26.68661   -25.41887   -28.78860     2.40827    -2.65708    -1.11263
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.96 kB
  Total+kin.   -26.686     -25.419     -28.789       2.408      -2.657      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11499      0.25488      6.51367        -0.013337     -0.001086     -0.001433
      0.35728     -4.04943      4.77622         0.022880      0.006414      0.001965
      1.22109     -2.94905      4.73493         0.078915     -0.041734     -0.005925
      0.63170     -2.01943      4.89371         0.037949      0.004303     -0.011158
     -2.26207      3.98929      8.64201         0.025777     -0.026336      0.000181
      1.94422     -2.99794      5.56762         0.014778     -0.016087      0.002536
     -5.04134     -1.69555      9.73260        -0.003383      0.014219      0.000986
     -4.21945     -3.35697      7.83329        -0.005910      0.002212      0.010983
     -3.34946     -0.84739      7.87342        -0.002310      0.000774     -0.003558
     -1.76790      0.13285      9.79323        -0.008405      0.003562     -0.000268
     -1.74388      1.36846      2.43012        -0.008797      0.003483      0.007539
     -1.73899      1.14634      7.36277        -0.003589      0.004644      0.001627
     -0.96436      1.82686      4.90045         0.018699     -0.017752      0.001642
     -0.80845      3.52074      6.93269        -0.000461     -0.000054     -0.010010
     -0.74816     -1.33176      7.78233        -0.000612      0.005893      0.002388
     -0.52761     -1.04137     11.89074        -0.001898      0.003266     -0.004417
     -4.37993      1.98844      9.66556        -0.012562      0.046154     -0.000019
      0.72038     -3.49366      7.67945        -0.012104     -0.002541      0.004429
      0.83493      5.58307      6.67574        -0.002050      0.001366      0.002502
      0.78746      1.13354      2.96118         0.001173      0.007211     -0.022347
      0.88953     -1.85226      9.81713         0.003539      0.004429     -0.002774
      0.88013      1.44946      6.82654         0.000116      0.000783      0.024494
      1.43401     -4.94565      9.80206         0.002418     -0.000908      0.001804
      1.91970     -1.17758      7.47939        -0.001233     -0.008410     -0.009985
      1.89274     -0.36358      4.87246        -0.048603      0.002829      0.000087
     -2.07195      1.07658     12.21286        -0.004562      0.002581     -0.000293
     -5.85700     -1.31120      7.23981        -0.003648      0.000187     -0.000117
     -1.77298      5.90115      7.24015        -0.000185     -0.002942      0.007171
     -0.58908     -5.68514      8.17805        -0.001132     -0.010436      0.018848
      3.68906      0.91312      6.68830        -0.005621     -0.002263     -0.010482
      4.54907      3.40798      6.97859        -0.007755      0.001425     -0.005108
     -4.61769     -1.81609      8.16541        -0.006888      0.007215      0.002519
     -1.87949     -0.24283      8.20075        -0.006733      0.004407     -0.001021
     -1.87155     -0.30202     11.36636        -0.006105      0.004215     -0.000605
     -0.67947      5.04917      6.40035        -0.003829      0.007250     -0.001476
     -0.59126      1.95055      6.49099         0.006273     -0.007564      0.004633
     -0.54496      1.96671      3.33300         0.000908     -0.002741     -0.002508
      0.72782     -1.93084      8.20699        -0.004027     -0.000358     -0.004229
      0.76109     -1.92957     11.42486        -0.004007      0.002729     -0.006018
      0.86859     -5.00254      8.28889        -0.007212     -0.002469      0.007278
      2.07072      0.25167      3.40380        -0.018118      0.001463      0.000610
      4.91721      1.88263      6.47794        -0.008352      0.000668     -0.000473
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55373506 eV

  ML energy  without entropy=     -320.55373506  ML energy(sigma->0) =     -320.55373506

      MLFF:  cpu time      0.0102: real time      0.0189
     LOOP+:  cpu time      0.0102: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.41071810 E(eV): -.32055374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      838  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40227   -12.76623   -14.45751     1.20778    -1.33409    -0.55885
  in kB     -26.68832   -25.42176   -28.78966     2.40508    -2.65661    -1.11286
  external pressure =      -26.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.97 kB
  Total+kin.   -26.688     -25.422     -28.790       2.405      -2.657      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11495      0.25488      6.51366        -0.013383     -0.001077     -0.001467
      0.35745     -4.04938      4.77623         0.022879      0.006518      0.002001
      1.22169     -2.94937      4.73489         0.079150     -0.041872     -0.005934
      0.63284     -2.01930      4.89337         0.038119      0.004336     -0.011180
     -2.26129      3.98850      8.64201         0.025842     -0.026448      0.000183
      1.94467     -2.99842      5.56770         0.014828     -0.016170      0.002536
     -5.04136     -1.69546      9.73261        -0.003382      0.014174      0.000988
     -4.21948     -3.35695      7.83335        -0.005915      0.002205      0.010957
     -3.34947     -0.84739      7.87340        -0.002317      0.000768     -0.003551
     -1.76795      0.13287      9.79323        -0.008411      0.003569     -0.000274
     -1.74393      1.36848      2.43016        -0.008827      0.003471      0.007565
     -1.73901      1.14637      7.36278        -0.003579      0.004625      0.001605
     -0.96425      1.82676      4.90046         0.018710     -0.017720      0.001639
     -0.80845      3.52074      6.93263        -0.000493     -0.000057     -0.009967
     -0.74817     -1.33173      7.78234        -0.000615      0.005886      0.002394
     -0.52762     -1.04135     11.89072        -0.001900      0.003274     -0.004423
     -4.38000      1.98870      9.66556        -0.012659      0.046392      0.000029
      0.72031     -3.49368      7.67947        -0.012107     -0.002542      0.004437
      0.83492      5.58308      6.67575        -0.002043      0.001337      0.002484
      0.78747      1.13358      2.96105         0.001167      0.007227     -0.022364
      0.88955     -1.85224      9.81711         0.003543      0.004430     -0.002773
      0.88013      1.44946      6.82668         0.000124      0.000813      0.024480
      1.43402     -4.94565      9.80207         0.002474     -0.000883      0.001805
      1.91969     -1.17762      7.47934        -0.001245     -0.008391     -0.009988
      1.89246     -0.36357      4.87246        -0.048790      0.002800      0.000079
     -2.07198      1.07659     12.21286        -0.004607      0.002567     -0.000297
     -5.85702     -1.31120      7.23981        -0.003659      0.000176     -0.000109
     -1.77298      5.90113      7.24019        -0.000152     -0.002906      0.007171
     -0.58908     -5.68520      8.17815        -0.001147     -0.010429      0.018992
      3.68903      0.91311      6.68824        -0.005631     -0.002279     -0.010592
      4.54903      3.40799      6.97856        -0.007778      0.001416     -0.005116
     -4.61771     -1.81607      8.16542        -0.006895      0.007193      0.002514
     -1.87951     -0.24281      8.20074        -0.006742      0.004395     -0.001029
     -1.87157     -0.30201     11.36636        -0.006120      0.004205     -0.000622
     -0.67949      5.04919      6.40034        -0.003834      0.007234     -0.001469
     -0.59124      1.95053      6.49100         0.006274     -0.007561      0.004622
     -0.54495      1.96670      3.33299         0.000888     -0.002737     -0.002521
      0.72781     -1.93084      8.20698        -0.004027     -0.000353     -0.004228
      0.76107     -1.92956     11.42484        -0.004021      0.002720     -0.006019
      0.86856     -5.00255      8.28892        -0.007213     -0.002457      0.007317
      2.07066      0.25168      3.40380        -0.018161      0.001491      0.000621
      4.91719      1.88264      6.47794        -0.008350      0.000665     -0.000501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55395574 eV

  ML energy  without entropy=     -320.55395574  ML energy(sigma->0) =     -320.55395574

      MLFF:  cpu time      0.0115: real time      0.0124
     LOOP+:  cpu time      0.0115: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.41269115 E(eV): -.32055396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      839  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40314   -12.76768   -14.45805     1.20617    -1.33386    -0.55896
  in kB     -26.69005   -25.42465   -28.79072     2.40188    -2.65614    -1.11308
  external pressure =      -26.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.97 kB
  Total+kin.   -26.690     -25.425     -28.791       2.402      -2.656      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11490      0.25488      6.51366        -0.013429     -0.001069     -0.001500
      0.35762     -4.04933      4.77625         0.022879      0.006623      0.002038
      1.22229     -2.94968      4.73484         0.079386     -0.042010     -0.005945
      0.63399     -2.01917      4.89303         0.038291      0.004369     -0.011203
     -2.26051      3.98770      8.64202         0.025908     -0.026562      0.000185
      1.94512     -2.99891      5.56777         0.014878     -0.016254      0.002537
     -5.04138     -1.69538      9.73261        -0.003380      0.014129      0.000991
     -4.21952     -3.35694      7.83341        -0.005920      0.002199      0.010931
     -3.34948     -0.84738      7.87338        -0.002324      0.000763     -0.003544
     -1.76800      0.13289      9.79323        -0.008417      0.003575     -0.000280
     -1.74398      1.36850      2.43020        -0.008856      0.003459      0.007591
     -1.73903      1.14640      7.36279        -0.003568      0.004605      0.001582
     -0.96414      1.82666      4.90047         0.018721     -0.017688      0.001637
     -0.80845      3.52074      6.93257        -0.000526     -0.000060     -0.009923
     -0.74817     -1.33170      7.78235        -0.000618      0.005878      0.002400
     -0.52763     -1.04133     11.89069        -0.001902      0.003282     -0.004428
     -4.38007      1.98896      9.66556        -0.012756      0.046629      0.000077
      0.72025     -3.49369      7.67950        -0.012111     -0.002543      0.004444
      0.83491      5.58308      6.67577        -0.002035      0.001308      0.002467
      0.78748      1.13362      2.96092         0.001161      0.007244     -0.022381
      0.88957     -1.85221      9.81710         0.003546      0.004430     -0.002772
      0.88013      1.44947      6.82682         0.000133      0.000843      0.024466
      1.43404     -4.94566      9.80208         0.002530     -0.000858      0.001807
      1.91969     -1.17767      7.47928        -0.001256     -0.008373     -0.009991
      1.89219     -0.36355      4.87246        -0.048977      0.002771      0.000071
     -2.07200      1.07660     12.21286        -0.004652      0.002553     -0.000301
     -5.85704     -1.31120      7.23981        -0.003669      0.000166     -0.000101
     -1.77298      5.90111      7.24023        -0.000120     -0.002870      0.007172
     -0.58909     -5.68526      8.17826        -0.001162     -0.010421      0.019136
      3.68900      0.91309      6.68818        -0.005640     -0.002295     -0.010701
      4.54898      3.40800      6.97853        -0.007802      0.001407     -0.005124
     -4.61773     -1.81604      8.16543        -0.006902      0.007170      0.002509
     -1.87953     -0.24280      8.20074        -0.006751      0.004384     -0.001036
     -1.87159     -0.30200     11.36636        -0.006135      0.004194     -0.000639
     -0.67950      5.04921      6.40034        -0.003839      0.007218     -0.001461
     -0.59122      1.95050      6.49102         0.006274     -0.007558      0.004610
     -0.54495      1.96669      3.33298         0.000869     -0.002733     -0.002533
      0.72780     -1.93084      8.20696        -0.004027     -0.000348     -0.004226
      0.76106     -1.92955     11.42482        -0.004035      0.002710     -0.006020
      0.86854     -5.00256      8.28894        -0.007213     -0.002445      0.007357
      2.07060      0.25168      3.40380        -0.018205      0.001519      0.000632
      4.91716      1.88264      6.47794        -0.008348      0.000661     -0.000529
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55417727 eV

  ML energy  without entropy=     -320.55417727  ML energy(sigma->0) =     -320.55417727

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.41466597 E(eV): -.32055418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      840  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40401   -12.76914   -14.45859     1.20456    -1.33362    -0.55907
  in kB     -26.69179   -25.42755   -28.79180     2.39867    -2.65568    -1.11329
  external pressure =      -26.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.97 kB
  Total+kin.   -26.692     -25.427     -28.792       2.399      -2.656      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11486      0.25487      6.51365        -0.013475     -0.001060     -0.001533
      0.35780     -4.04928      4.77626         0.022878      0.006728      0.002074
      1.22288     -2.95000      4.73480         0.079622     -0.042149     -0.005955
      0.63514     -2.01904      4.89269         0.038463      0.004401     -0.011226
     -2.25973      3.98691      8.64202         0.025974     -0.026676      0.000186
      1.94556     -2.99940      5.56785         0.014928     -0.016339      0.002537
     -5.04140     -1.69530      9.73262        -0.003379      0.014083      0.000994
     -4.21955     -3.35693      7.83347        -0.005925      0.002193      0.010904
     -3.34950     -0.84738      7.87336        -0.002332      0.000758     -0.003538
     -1.76805      0.13291      9.79323        -0.008423      0.003581     -0.000287
     -1.74403      1.36852      2.43024        -0.008886      0.003447      0.007617
     -1.73905      1.14642      7.36280        -0.003558      0.004584      0.001560
     -0.96404      1.82656      4.90048         0.018732     -0.017656      0.001634
     -0.80846      3.52074      6.93251        -0.000558     -0.000063     -0.009880
     -0.74817     -1.33166      7.78237        -0.000621      0.005871      0.002406
     -0.52764     -1.04131     11.89067        -0.001905      0.003291     -0.004434
     -4.38015      1.98922      9.66556        -0.012853      0.046868      0.000126
      0.72018     -3.49370      7.67952        -0.012114     -0.002544      0.004452
      0.83490      5.58309      6.67578        -0.002028      0.001279      0.002449
      0.78748      1.13366      2.96080         0.001154      0.007261     -0.022398
      0.88959     -1.85219      9.81708         0.003549      0.004431     -0.002771
      0.88013      1.44947      6.82696         0.000142      0.000873      0.024452
      1.43405     -4.94566      9.80209         0.002587     -0.000833      0.001809
      1.91968     -1.17772      7.47922        -0.001268     -0.008354     -0.009994
      1.89191     -0.36354      4.87246        -0.049165      0.002743      0.000063
     -2.07203      1.07662     12.21285        -0.004697      0.002539     -0.000305
     -5.85706     -1.31120      7.23981        -0.003679      0.000156     -0.000093
     -1.77298      5.90110      7.24027        -0.000088     -0.002834      0.007172
     -0.58910     -5.68532      8.17837        -0.001177     -0.010414      0.019281
      3.68897      0.91308      6.68812        -0.005649     -0.002311     -0.010811
      4.54894      3.40801      6.97850        -0.007825      0.001399     -0.005132
     -4.61775     -1.81602      8.16543        -0.006910      0.007148      0.002504
     -1.87955     -0.24278      8.20074        -0.006760      0.004372     -0.001044
     -1.87161     -0.30198     11.36636        -0.006150      0.004183     -0.000656
     -0.67951      5.04924      6.40033        -0.003844      0.007202     -0.001454
     -0.59120      1.95048      6.49103         0.006275     -0.007556      0.004599
     -0.54495      1.96668      3.33298         0.000849     -0.002729     -0.002546
      0.72779     -1.93085      8.20695        -0.004028     -0.000343     -0.004224
      0.76105     -1.92954     11.42480        -0.004048      0.002701     -0.006021
      0.86852     -5.00256      8.28896        -0.007214     -0.002433      0.007396
      2.07054      0.25168      3.40380        -0.018248      0.001547      0.000643
      4.91713      1.88264      6.47794        -0.008347      0.000657     -0.000557
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55439967 eV

  ML energy  without entropy=     -320.55439967  ML energy(sigma->0) =     -320.55439967

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.41664257 E(eV): -.32055440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      841  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40488   -12.77058   -14.45911     1.20294    -1.33339    -0.55918
  in kB     -26.69352   -25.43042   -28.79285     2.39545    -2.65523    -1.11352
  external pressure =      -26.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.97 kB
  Total+kin.   -26.693     -25.430     -28.793       2.395      -2.655      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11481      0.25487      6.51365        -0.013522     -0.001051     -0.001566
      0.35797     -4.04924      4.77628         0.022877      0.006834      0.002110
      1.22348     -2.95031      4.73475         0.079860     -0.042289     -0.005966
      0.63629     -2.01891      4.89236         0.038638      0.004433     -0.011251
     -2.25895      3.98611      8.64203         0.026039     -0.026791      0.000188
      1.94601     -2.99988      5.56793         0.014979     -0.016424      0.002537
     -5.04142     -1.69522      9.73262        -0.003379      0.014038      0.000997
     -4.21958     -3.35692      7.83354        -0.005931      0.002186      0.010878
     -3.34951     -0.84737      7.87334        -0.002340      0.000753     -0.003531
     -1.76810      0.13293      9.79323        -0.008429      0.003587     -0.000293
     -1.74408      1.36854      2.43029        -0.008915      0.003435      0.007643
     -1.73908      1.14645      7.36281        -0.003547      0.004564      0.001537
     -0.96393      1.82646      4.90049         0.018744     -0.017624      0.001632
     -0.80846      3.52074      6.93246        -0.000591     -0.000066     -0.009836
     -0.74818     -1.33163      7.78238        -0.000624      0.005863      0.002412
     -0.52765     -1.04130     11.89064        -0.001907      0.003299     -0.004440
     -4.38022      1.98948      9.66556        -0.012951      0.047108      0.000176
      0.72011     -3.49372      7.67955        -0.012117     -0.002545      0.004460
      0.83488      5.58310      6.67580        -0.002021      0.001249      0.002431
      0.78749      1.13371      2.96067         0.001148      0.007278     -0.022416
      0.88961     -1.85216      9.81707         0.003553      0.004431     -0.002770
      0.88013      1.44948      6.82710         0.000151      0.000903      0.024439
      1.43406     -4.94567      9.80210         0.002643     -0.000808      0.001811
      1.91967     -1.17777      7.47917        -0.001280     -0.008335     -0.009997
      1.89163     -0.36352      4.87246        -0.049354      0.002715      0.000055
     -2.07206      1.07663     12.21285        -0.004742      0.002524     -0.000310
     -5.85708     -1.31120      7.23981        -0.003690      0.000146     -0.000085
     -1.77298      5.90108      7.24031        -0.000054     -0.002796      0.007170
     -0.58910     -5.68538      8.17848        -0.001193     -0.010409      0.019429
      3.68894      0.91307      6.68806        -0.005658     -0.002328     -0.010921
      4.54890      3.40802      6.97847        -0.007848      0.001390     -0.005140
     -4.61778     -1.81600      8.16544        -0.006918      0.007126      0.002500
     -1.87958     -0.24277      8.20073        -0.006769      0.004361     -0.001052
     -1.87163     -0.30197     11.36636        -0.006165      0.004173     -0.000673
     -0.67952      5.04926      6.40033        -0.003850      0.007185     -0.001446
     -0.59118      1.95045      6.49105         0.006275     -0.007553      0.004588
     -0.54494      1.96667      3.33297         0.000829     -0.002725     -0.002559
      0.72777     -1.93085      8.20693        -0.004028     -0.000339     -0.004223
      0.76104     -1.92953     11.42479        -0.004062      0.002691     -0.006022
      0.86849     -5.00257      8.28899        -0.007215     -0.002420      0.007436
      2.07049      0.25169      3.40380        -0.018292      0.001576      0.000653
      4.91710      1.88264      6.47794        -0.008345      0.000654     -0.000585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55462295 eV

  ML energy  without entropy=     -320.55462295  ML energy(sigma->0) =     -320.55462295

      MLFF:  cpu time      0.0133: real time      0.0148
     LOOP+:  cpu time      0.0133: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.41862098 E(eV): -.32055462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      842  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40577   -12.77204   -14.45967     1.20132    -1.33316    -0.55928
  in kB     -26.69529   -25.43332   -28.79395     2.39222    -2.65476    -1.11371
  external pressure =      -26.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.97 kB
  Total+kin.   -26.695     -25.433     -28.794       2.392      -2.655      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11477      0.25486      6.51364        -0.013569     -0.001041     -0.001598
      0.35814     -4.04919      4.77629         0.022877      0.006939      0.002146
      1.22407     -2.95063      4.73471         0.080098     -0.042431     -0.005978
      0.63744     -2.01878      4.89202         0.038812      0.004466     -0.011275
     -2.25817      3.98531      8.64203         0.026106     -0.026906      0.000189
      1.94646     -3.00037      5.56800         0.015029     -0.016509      0.002538
     -5.04143     -1.69514      9.73263        -0.003378      0.013993      0.001000
     -4.21962     -3.35690      7.83360        -0.005936      0.002180      0.010852
     -3.34952     -0.84737      7.87332        -0.002347      0.000748     -0.003524
     -1.76814      0.13295      9.79322        -0.008435      0.003594     -0.000299
     -1.74413      1.36856      2.43033        -0.008945      0.003423      0.007669
     -1.73910      1.14647      7.36282        -0.003536      0.004544      0.001515
     -0.96383      1.82636      4.90050         0.018756     -0.017592      0.001629
     -0.80846      3.52074      6.93240        -0.000625     -0.000069     -0.009792
     -0.74818     -1.33160      7.78239        -0.000627      0.005855      0.002418
     -0.52766     -1.04128     11.89062        -0.001909      0.003307     -0.004445
     -4.38029      1.98975      9.66556        -0.013049      0.047348      0.000224
      0.72004     -3.49373      7.67957        -0.012120     -0.002547      0.004467
      0.83487      5.58311      6.67581        -0.002014      0.001220      0.002414
      0.78749      1.13375      2.96054         0.001142      0.007296     -0.022434
      0.88963     -1.85214      9.81705         0.003557      0.004432     -0.002769
      0.88013      1.44948      6.82723         0.000159      0.000934      0.024426
      1.43408     -4.94567      9.80211         0.002699     -0.000784      0.001812
      1.91967     -1.17781      7.47911        -0.001292     -0.008316     -0.010000
      1.89136     -0.36350      4.87246        -0.049543      0.002688      0.000047
     -2.07208      1.07665     12.21285        -0.004787      0.002510     -0.000314
     -5.85710     -1.31120      7.23981        -0.003700      0.000136     -0.000077
     -1.77298      5.90106      7.24036        -0.000022     -0.002760      0.007171
     -0.58911     -5.68544      8.17858        -0.001208     -0.010402      0.019574
      3.68890      0.91305      6.68800        -0.005668     -0.002344     -0.011030
      4.54885      3.40803      6.97844        -0.007872      0.001382     -0.005148
     -4.61780     -1.81597      8.16545        -0.006925      0.007104      0.002495
     -1.87960     -0.24276      8.20073        -0.006778      0.004349     -0.001059
     -1.87165     -0.30196     11.36635        -0.006180      0.004162     -0.000690
     -0.67953      5.04928      6.40033        -0.003855      0.007169     -0.001439
     -0.59116      1.95043      6.49106         0.006276     -0.007550      0.004577
     -0.54494      1.96666      3.33296         0.000809     -0.002720     -0.002572
      0.72776     -1.93085      8.20692        -0.004028     -0.000334     -0.004221
      0.76102     -1.92952     11.42477        -0.004076      0.002682     -0.006023
      0.86847     -5.00258      8.28901        -0.007216     -0.002408      0.007475
      2.07043      0.25169      3.40381        -0.018337      0.001604      0.000663
      4.91708      1.88265      6.47794        -0.008343      0.000650     -0.000613
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55484710 eV

  ML energy  without entropy=     -320.55484710  ML energy(sigma->0) =     -320.55484710

      MLFF:  cpu time      0.0147: real time      0.0211
     LOOP+:  cpu time      0.0147: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.42060119 E(eV): -.32055485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      843  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40666   -12.77349   -14.46022     1.19970    -1.33292    -0.55937
  in kB     -26.69706   -25.43623   -28.79505     2.38899    -2.65429    -1.11389
  external pressure =      -26.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.98 kB
  Total+kin.   -26.697     -25.436     -28.795       2.389      -2.654      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11472      0.25486      6.51364        -0.013616     -0.001032     -0.001630
      0.35831     -4.04913      4.77631         0.022876      0.007046      0.002181
      1.22467     -2.95095      4.73467         0.080338     -0.042573     -0.005990
      0.63859     -2.01865      4.89168         0.038987      0.004499     -0.011299
     -2.25740      3.98451      8.64204         0.026172     -0.027023      0.000191
      1.94691     -3.00086      5.56808         0.015080     -0.016595      0.002538
     -5.04145     -1.69506      9.73264        -0.003377      0.013948      0.001003
     -4.21965     -3.35689      7.83366        -0.005941      0.002174      0.010826
     -3.34954     -0.84736      7.87330        -0.002355      0.000743     -0.003516
     -1.76819      0.13297      9.79322        -0.008441      0.003600     -0.000305
     -1.74418      1.36858      2.43037        -0.008975      0.003411      0.007695
     -1.73912      1.14650      7.36283        -0.003526      0.004523      0.001492
     -0.96372      1.82626      4.90051         0.018768     -0.017560      0.001627
     -0.80846      3.52074      6.93235        -0.000658     -0.000072     -0.009748
     -0.74818     -1.33156      7.78241        -0.000630      0.005848      0.002424
     -0.52767     -1.04126     11.89059        -0.001911      0.003315     -0.004451
     -4.38036      1.99001      9.66556        -0.013146      0.047589      0.000273
      0.71997     -3.49375      7.67960        -0.012123     -0.002548      0.004475
      0.83486      5.58311      6.67582        -0.002007      0.001191      0.002396
      0.78750      1.13379      2.96042         0.001136      0.007314     -0.022452
      0.88965     -1.85211      9.81704         0.003561      0.004433     -0.002768
      0.88014      1.44949      6.82737         0.000168      0.000965      0.024413
      1.43409     -4.94568      9.80212         0.002755     -0.000759      0.001814
      1.91966     -1.17786      7.47906        -0.001304     -0.008297     -0.010004
      1.89108     -0.36349      4.87246        -0.049733      0.002661      0.000039
     -2.07211      1.07666     12.21285        -0.004833      0.002495     -0.000318
     -5.85712     -1.31120      7.23981        -0.003710      0.000126     -0.000068
     -1.77298      5.90105      7.24040         0.000010     -0.002724      0.007172
     -0.58912     -5.68550      8.17869        -0.001222     -0.010395      0.019719
      3.68887      0.91304      6.68794        -0.005677     -0.002359     -0.011140
      4.54881      3.40803      6.97841        -0.007895      0.001373     -0.005156
     -4.61782     -1.81595      8.16546        -0.006933      0.007082      0.002491
     -1.87962     -0.24274      8.20073        -0.006787      0.004337     -0.001067
     -1.87167     -0.30194     11.36635        -0.006196      0.004151     -0.000708
     -0.67955      5.04931      6.40032        -0.003861      0.007153     -0.001431
     -0.59114      1.95041      6.49108         0.006277     -0.007547      0.004566
     -0.54494      1.96665      3.33295         0.000790     -0.002715     -0.002585
      0.72775     -1.93085      8.20691        -0.004028     -0.000329     -0.004220
      0.76101     -1.92951     11.42475        -0.004091      0.002673     -0.006024
      0.86845     -5.00259      8.28903        -0.007217     -0.002396      0.007515
      2.07037      0.25170      3.40381        -0.018382      0.001633      0.000673
      4.91705      1.88265      6.47793        -0.008341      0.000647     -0.000641
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55507213 eV

  ML energy  without entropy=     -320.55507213  ML energy(sigma->0) =     -320.55507213

      MLFF:  cpu time      0.0166: real time      0.0168
     LOOP+:  cpu time      0.0166: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.42258321 E(eV): -.32055507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      844  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40755   -12.77496   -14.46078     1.19807    -1.33269    -0.55946
  in kB     -26.69884   -25.43913   -28.79617     2.38574    -2.65382    -1.11407
  external pressure =      -26.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.98 kB
  Total+kin.   -26.699     -25.439     -28.796       2.386      -2.654      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11468      0.25486      6.51363        -0.013663     -0.001022     -0.001662
      0.35848     -4.04908      4.77633         0.022875      0.007152      0.002217
      1.22526     -2.95126      4.73462         0.080578     -0.042717     -0.006003
      0.63975     -2.01851      4.89135         0.039163      0.004532     -0.011323
     -2.25662      3.98371      8.64205         0.026239     -0.027140      0.000192
      1.94735     -3.00135      5.56815         0.015130     -0.016682      0.002538
     -5.04147     -1.69499      9.73264        -0.003376      0.013902      0.001007
     -4.21968     -3.35688      7.83372        -0.005947      0.002168      0.010799
     -3.34955     -0.84736      7.87328        -0.002363      0.000738     -0.003509
     -1.76824      0.13299      9.79322        -0.008447      0.003606     -0.000312
     -1.74423      1.36860      2.43042        -0.009005      0.003398      0.007722
     -1.73913      1.14653      7.36284        -0.003515      0.004503      0.001469
     -0.96362      1.82616      4.90052         0.018780     -0.017528      0.001624
     -0.80847      3.52074      6.93229        -0.000692     -0.000075     -0.009703
     -0.74819     -1.33153      7.78242        -0.000633      0.005840      0.002430
     -0.52768     -1.04124     11.89057        -0.001914      0.003323     -0.004457
     -4.38043      1.99027      9.66556        -0.013244      0.047830      0.000322
      0.71991     -3.49376      7.67962        -0.012127     -0.002549      0.004483
      0.83485      5.58312      6.67584        -0.002000      0.001161      0.002378
      0.78751      1.13383      2.96029         0.001130      0.007332     -0.022470
      0.88967     -1.85209      9.81702         0.003564      0.004434     -0.002768
      0.88014      1.44949      6.82751         0.000177      0.000996      0.024400
      1.43411     -4.94568      9.80213         0.002811     -0.000735      0.001816
      1.91965     -1.17791      7.47900        -0.001316     -0.008278     -0.010007
      1.89080     -0.36347      4.87246        -0.049924      0.002634      0.000031
     -2.07214      1.07668     12.21285        -0.004878      0.002481     -0.000323
     -5.85714     -1.31120      7.23981        -0.003721      0.000116     -0.000060
     -1.77298      5.90103      7.24044         0.000043     -0.002688      0.007173
     -0.58912     -5.68556      8.17880        -0.001237     -0.010388      0.019865
      3.68884      0.91303      6.68788        -0.005687     -0.002375     -0.011250
      4.54876      3.40804      6.97839        -0.007918      0.001365     -0.005164
     -4.61784     -1.81593      8.16547        -0.006941      0.007060      0.002486
     -1.87964     -0.24273      8.20072        -0.006797      0.004325     -0.001075
     -1.87169     -0.30193     11.36635        -0.006211      0.004140     -0.000725
     -0.67956      5.04933      6.40032        -0.003867      0.007136     -0.001423
     -0.59112      1.95038      6.49109         0.006278     -0.007545      0.004554
     -0.54494      1.96665      3.33294         0.000770     -0.002711     -0.002598
      0.72773     -1.93085      8.20689        -0.004029     -0.000325     -0.004218
      0.76100     -1.92951     11.42473        -0.004105      0.002664     -0.006025
      0.86842     -5.00260      8.28906        -0.007218     -0.002385      0.007554
      2.07031      0.25170      3.40381        -0.018427      0.001663      0.000682
      4.91702      1.88265      6.47793        -0.008339      0.000643     -0.000669
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55529805 eV

  ML energy  without entropy=     -320.55529805  ML energy(sigma->0) =     -320.55529805

      MLFF:  cpu time      0.0167: real time      0.0207
     LOOP+:  cpu time      0.0167: real time      0.0207

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.42456706 E(eV): -.32055530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      845  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40845   -12.77642   -14.46135     1.19643    -1.33246    -0.55954
  in kB     -26.70063   -25.44205   -28.79730     2.38249    -2.65336    -1.11423
  external pressure =      -26.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.98 kB
  Total+kin.   -26.700     -25.442     -28.797       2.382      -2.653      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11463      0.25485      6.51363        -0.013710     -0.001012     -0.001693
      0.35865     -4.04903      4.77634         0.022874      0.007259      0.002252
      1.22586     -2.95158      4.73458         0.080820     -0.042861     -0.006016
      0.64091     -2.01838      4.89101         0.039340      0.004564     -0.011348
     -2.25584      3.98291      8.64205         0.026306     -0.027257      0.000194
      1.94780     -3.00185      5.56823         0.015181     -0.016768      0.002538
     -5.04149     -1.69491      9.73265        -0.003376      0.013857      0.001010
     -4.21972     -3.35687      7.83378        -0.005952      0.002162      0.010773
     -3.34956     -0.84736      7.87326        -0.002371      0.000733     -0.003502
     -1.76828      0.13301      9.79322        -0.008453      0.003612     -0.000318
     -1.74428      1.36862      2.43046        -0.009034      0.003386      0.007748
     -1.73915      1.14655      7.36285        -0.003504      0.004482      0.001446
     -0.96351      1.82606      4.90053         0.018792     -0.017496      0.001622
     -0.80847      3.52073      6.93224        -0.000726     -0.000078     -0.009658
     -0.74819     -1.33150      7.78243        -0.000637      0.005832      0.002436
     -0.52769     -1.04122     11.89054        -0.001916      0.003331     -0.004463
     -4.38051      1.99054      9.66556        -0.013342      0.048072      0.000371
      0.71984     -3.49378      7.67965        -0.012130     -0.002551      0.004491
      0.83484      5.58313      6.67585        -0.001993      0.001132      0.002360
      0.78751      1.13387      2.96017         0.001124      0.007350     -0.022489
      0.88969     -1.85206      9.81700         0.003568      0.004435     -0.002767
      0.88014      1.44950      6.82764         0.000187      0.001027      0.024388
      1.43412     -4.94569      9.80214         0.002867     -0.000710      0.001818
      1.91965     -1.17795      7.47894        -0.001328     -0.008259     -0.010011
      1.89053     -0.36346      4.87246        -0.050115      0.002608      0.000023
     -2.07216      1.07669     12.21285        -0.004924      0.002466     -0.000327
     -5.85716     -1.31119      7.23981        -0.003732      0.000106     -0.000052
     -1.77298      5.90102      7.24048         0.000075     -0.002652      0.007175
     -0.58913     -5.68561      8.17891        -0.001252     -0.010381      0.020011
      3.68881      0.91301      6.68782        -0.005697     -0.002391     -0.011361
      4.54872      3.40805      6.97836        -0.007941      0.001357     -0.005172
     -4.61786     -1.81591      8.16547        -0.006949      0.007038      0.002482
     -1.87966     -0.24271      8.20072        -0.006806      0.004314     -0.001082
     -1.87171     -0.30192     11.36635        -0.006227      0.004129     -0.000742
     -0.67957      5.04935      6.40031        -0.003873      0.007120     -0.001415
     -0.59110      1.95036      6.49111         0.006278     -0.007542      0.004543
     -0.54493      1.96664      3.33293         0.000751     -0.002706     -0.002612
      0.72772     -1.93085      8.20688        -0.004029     -0.000320     -0.004216
      0.76098     -1.92950     11.42471        -0.004120      0.002654     -0.006026
      0.86840     -5.00260      8.28908        -0.007219     -0.002373      0.007594
      2.07025      0.25171      3.40381        -0.018472      0.001692      0.000691
      4.91700      1.88265      6.47793        -0.008337      0.000639     -0.000697
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55552488 eV

  ML energy  without entropy=     -320.55552488  ML energy(sigma->0) =     -320.55552488

      MLFF:  cpu time      0.0171: real time      0.0187
     LOOP+:  cpu time      0.0171: real time      0.0187

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.42655275 E(eV): -.32055552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      846  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40936   -12.77788   -14.46192     1.19479    -1.33222    -0.55962
  in kB     -26.70243   -25.44496   -28.79844     2.37923    -2.65289    -1.11439
  external pressure =      -26.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.98 kB
  Total+kin.   -26.702     -25.445     -28.798       2.379      -2.653      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11459      0.25485      6.51362        -0.013758     -0.001002     -0.001724
      0.35882     -4.04898      4.77636         0.022874      0.007366      0.002288
      1.22646     -2.95189      4.73453         0.081062     -0.043006     -0.006029
      0.64207     -2.01825      4.89068         0.039519      0.004597     -0.011373
     -2.25506      3.98210      8.64206         0.026373     -0.027376      0.000195
      1.94825     -3.00234      5.56830         0.015232     -0.016856      0.002539
     -5.04151     -1.69483      9.73265        -0.003375      0.013811      0.001013
     -4.21975     -3.35685      7.83384        -0.005958      0.002156      0.010747
     -3.34957     -0.84735      7.87324        -0.002379      0.000728     -0.003495
     -1.76833      0.13303      9.79322        -0.008459      0.003618     -0.000324
     -1.74433      1.36864      2.43050        -0.009064      0.003374      0.007774
     -1.73917      1.14658      7.36285        -0.003493      0.004462      0.001423
     -0.96341      1.82596      4.90054         0.018805     -0.017464      0.001619
     -0.80848      3.52073      6.93218        -0.000760     -0.000081     -0.009613
     -0.74819     -1.33146      7.78245        -0.000640      0.005824      0.002442
     -0.52771     -1.04120     11.89052        -0.001919      0.003339     -0.004468
     -4.38058      1.99080      9.66556        -0.013441      0.048315      0.000420
      0.71977     -3.49379      7.67967        -0.012133     -0.002552      0.004499
      0.83483      5.58313      6.67586        -0.001986      0.001102      0.002343
      0.78752      1.13391      2.96004         0.001118      0.007368     -0.022508
      0.88971     -1.85204      9.81699         0.003572      0.004436     -0.002766
      0.88014      1.44950      6.82778         0.000196      0.001059      0.024375
      1.43414     -4.94569      9.80215         0.002923     -0.000686      0.001820
      1.91964     -1.17800      7.47889        -0.001340     -0.008240     -0.010015
      1.89025     -0.36344      4.87246        -0.050307      0.002583      0.000015
     -2.07219      1.07670     12.21284        -0.004970      0.002452     -0.000332
     -5.85718     -1.31119      7.23981        -0.003742      0.000096     -0.000043
     -1.77298      5.90100      7.24052         0.000107     -0.002617      0.007176
     -0.58914     -5.68567      8.17902        -0.001266     -0.010374      0.020157
      3.68878      0.91300      6.68775        -0.005706     -0.002407     -0.011471
      4.54868      3.40806      6.97833        -0.007964      0.001348     -0.005180
     -4.61789     -1.81588      8.16548        -0.006958      0.007016      0.002478
     -1.87968     -0.24270      8.20072        -0.006815      0.004302     -0.001090
     -1.87173     -0.30190     11.36634        -0.006242      0.004117     -0.000759
     -0.67958      5.04937      6.40031        -0.003879      0.007103     -0.001407
     -0.59108      1.95033      6.49112         0.006279     -0.007539      0.004532
     -0.54493      1.96663      3.33293         0.000731     -0.002700     -0.002625
      0.72771     -1.93085      8.20687        -0.004029     -0.000316     -0.004215
      0.76097     -1.92949     11.42469        -0.004135      0.002645     -0.006027
      0.86838     -5.00261      8.28910        -0.007220     -0.002361      0.007634
      2.07019      0.25171      3.40382        -0.018517      0.001722      0.000700
      4.91697      1.88265      6.47793        -0.008336      0.000636     -0.000725
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55575260 eV

  ML energy  without entropy=     -320.55575260  ML energy(sigma->0) =     -320.55575260

      MLFF:  cpu time      0.0143: real time      0.0145
     LOOP+:  cpu time      0.0143: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.42854028 E(eV): -.32055575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      847  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41026   -12.77935   -14.46250     1.19315    -1.33199    -0.55970
  in kB     -26.70424   -25.44788   -28.79959     2.37596    -2.65242    -1.11454
  external pressure =      -26.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.98 kB
  Total+kin.   -26.704     -25.448     -28.800       2.376      -2.652      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11454      0.25485      6.51362        -0.013805     -0.000991     -0.001755
      0.35899     -4.04893      4.77637         0.022873      0.007474      0.002323
      1.22705     -2.95221      4.73449         0.081306     -0.043153     -0.006043
      0.64323     -2.01811      4.89034         0.039698      0.004630     -0.011399
     -2.25429      3.98130      8.64206         0.026441     -0.027495      0.000196
      1.94870     -3.00284      5.56838         0.015283     -0.016943      0.002539
     -5.04153     -1.69475      9.73266        -0.003375      0.013766      0.001017
     -4.21978     -3.35684      7.83390        -0.005963      0.002150      0.010721
     -3.34959     -0.84735      7.87322        -0.002387      0.000723     -0.003487
     -1.76838      0.13305      9.79322        -0.008465      0.003624     -0.000331
     -1.74438      1.36866      2.43054        -0.009094      0.003362      0.007801
     -1.73919      1.14660      7.36286        -0.003482      0.004441      0.001400
     -0.96330      1.82587      4.90054         0.018818     -0.017432      0.001617
     -0.80848      3.52073      6.93213        -0.000795     -0.000084     -0.009568
     -0.74820     -1.33143      7.78246        -0.000643      0.005816      0.002448
     -0.52772     -1.04118     11.89049        -0.001921      0.003347     -0.004474
     -4.38065      1.99107      9.66557        -0.013540      0.048559      0.000470
      0.71970     -3.49380      7.67970        -0.012136     -0.002554      0.004507
      0.83482      5.58314      6.67588        -0.001979      0.001073      0.002325
      0.78753      1.13395      2.95992         0.001112      0.007387     -0.022528
      0.88973     -1.85201      9.81697         0.003576      0.004437     -0.002765
      0.88014      1.44951      6.82791         0.000205      0.001091      0.024363
      1.43415     -4.94569      9.80216         0.002980     -0.000662      0.001821
      1.91963     -1.17805      7.47883        -0.001352     -0.008221     -0.010018
      1.88997     -0.36343      4.87246        -0.050500      0.002557      0.000006
     -2.07222      1.07672     12.21284        -0.005015      0.002437     -0.000336
     -5.85720     -1.31119      7.23981        -0.003753      0.000087     -0.000035
     -1.77298      5.90099      7.24056         0.000139     -0.002581      0.007178
     -0.58914     -5.68573      8.17913        -0.001281     -0.010367      0.020304
      3.68875      0.91299      6.68769        -0.005716     -0.002423     -0.011581
      4.54863      3.40806      6.97830        -0.007987      0.001340     -0.005188
     -4.61791     -1.81586      8.16549        -0.006966      0.006995      0.002474
     -1.87971     -0.24269      8.20071        -0.006824      0.004290     -0.001098
     -1.87175     -0.30189     11.36634        -0.006258      0.004106     -0.000776
     -0.67960      5.04940      6.40030        -0.003885      0.007086     -0.001398
     -0.59106      1.95031      6.49113         0.006280     -0.007537      0.004521
     -0.54493      1.96662      3.33292         0.000711     -0.002695     -0.002638
      0.72770     -1.93085      8.20685        -0.004030     -0.000311     -0.004214
      0.76096     -1.92948     11.42467        -0.004150      0.002636     -0.006028
      0.86835     -5.00262      8.28913        -0.007221     -0.002349      0.007673
      2.07014      0.25172      3.40382        -0.018563      0.001752      0.000708
      4.91695      1.88266      6.47793        -0.008334      0.000632     -0.000753
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55598124 eV

  ML energy  without entropy=     -320.55598124  ML energy(sigma->0) =     -320.55598124

      MLFF:  cpu time      0.0125: real time      0.0173
     LOOP+:  cpu time      0.0125: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.43052968 E(eV): -.32055598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      848  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41120   -12.78082   -14.46308     1.19150    -1.33175    -0.55976
  in kB     -26.70610   -25.45081   -28.80075     2.37268    -2.65196    -1.11467
  external pressure =      -26.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.99 kB
  Total+kin.   -26.706     -25.451     -28.801       2.373      -2.652      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11450      0.25484      6.51361        -0.013853     -0.000981     -0.001785
      0.35916     -4.04887      4.77639         0.022872      0.007582      0.002358
      1.22765     -2.95253      4.73444         0.081550     -0.043300     -0.006057
      0.64439     -2.01798      4.89001         0.039875      0.004662     -0.011424
     -2.25351      3.98049      8.64207         0.026508     -0.027615      0.000197
      1.94915     -3.00333      5.56845         0.015334     -0.017031      0.002539
     -5.04155     -1.69468      9.73266        -0.003375      0.013720      0.001021
     -4.21982     -3.35683      7.83396        -0.005969      0.002145      0.010695
     -3.34960     -0.84734      7.87320        -0.002395      0.000718     -0.003480
     -1.76843      0.13307      9.79321        -0.008471      0.003631     -0.000337
     -1.74443      1.36868      2.43059        -0.009124      0.003350      0.007828
     -1.73921      1.14663      7.36287        -0.003472      0.004420      0.001377
     -0.96320      1.82577      4.90055         0.018831     -0.017400      0.001614
     -0.80848      3.52073      6.93208        -0.000829     -0.000087     -0.009522
     -0.74820     -1.33140      7.78247        -0.000646      0.005808      0.002454
     -0.52773     -1.04117     11.89047        -0.001924      0.003355     -0.004480
     -4.38073      1.99134      9.66557        -0.013639      0.048803      0.000519
      0.71964     -3.49382      7.67972        -0.012139     -0.002555      0.004515
      0.83481      5.58315      6.67589        -0.001973      0.001043      0.002307
      0.78753      1.13399      2.95979         0.001106      0.007406     -0.022547
      0.88975     -1.85199      9.81696         0.003580      0.004438     -0.002765
      0.88014      1.44951      6.82805         0.000214      0.001122      0.024351
      1.43417     -4.94570      9.80217         0.003036     -0.000638      0.001823
      1.91962     -1.17809      7.47878        -0.001364     -0.008202     -0.010022
      1.88970     -0.36342      4.87246        -0.050693      0.002532     -0.000002
     -2.07224      1.07673     12.21284        -0.005061      0.002422     -0.000340
     -5.85723     -1.31119      7.23981        -0.003764      0.000077     -0.000026
     -1.77298      5.90097      7.24059         0.000171     -0.002545      0.007180
     -0.58915     -5.68579      8.17924        -0.001297     -0.010360      0.020451
      3.68872      0.91297      6.68763        -0.005726     -0.002439     -0.011692
      4.54859      3.40807      6.97827        -0.008010      0.001331     -0.005197
     -4.61793     -1.81584      8.16550        -0.006975      0.006974      0.002470
     -1.87973     -0.24267      8.20071        -0.006834      0.004277     -0.001105
     -1.87177     -0.30188     11.36634        -0.006274      0.004095     -0.000794
     -0.67961      5.04942      6.40030        -0.003892      0.007070     -0.001390
     -0.59104      1.95029      6.49115         0.006281     -0.007534      0.004510
     -0.54493      1.96661      3.33291         0.000692     -0.002690     -0.002652
      0.72768     -1.93085      8.20684        -0.004030     -0.000307     -0.004212
      0.76095     -1.92947     11.42465        -0.004162      0.002627     -0.006029
      0.86833     -5.00263      8.28915        -0.007222     -0.002338      0.007713
      2.07008      0.25173      3.40382        -0.018609      0.001783      0.000716
      4.91692      1.88266      6.47792        -0.008332      0.000629     -0.000780
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55621079 eV

  ML energy  without entropy=     -320.55621079  ML energy(sigma->0) =     -320.55621079

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.43252094 E(eV): -.32055621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      849  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41212   -12.78229   -14.46367     1.18985    -1.33152    -0.55983
  in kB     -26.70793   -25.45373   -28.80192     2.36939    -2.65149    -1.11481
  external pressure =      -26.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.99 kB
  Total+kin.   -26.708     -25.454     -28.802       2.369      -2.651      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11445      0.25484      6.51360        -0.013901     -0.000970     -0.001816
      0.35933     -4.04882      4.77641         0.022871      0.007690      0.002393
      1.22825     -2.95284      4.73440         0.081796     -0.043448     -0.006071
      0.64555     -2.01784      4.88967         0.040057      0.004695     -0.011451
     -2.25273      3.97968      8.64207         0.026577     -0.027736      0.000198
      1.94960     -3.00383      5.56853         0.015385     -0.017120      0.002539
     -5.04157     -1.69460      9.73267        -0.003374      0.013675      0.001024
     -4.21985     -3.35682      7.83402        -0.005974      0.002139      0.010668
     -3.34961     -0.84734      7.87318        -0.002403      0.000714     -0.003472
     -1.76847      0.13309      9.79321        -0.008477      0.003637     -0.000343
     -1.74448      1.36870      2.43063        -0.009154      0.003338      0.007854
     -1.73923      1.14665      7.36288        -0.003461      0.004399      0.001354
     -0.96310      1.82567      4.90056         0.018845     -0.017367      0.001612
     -0.80849      3.52073      6.93202        -0.000864     -0.000090     -0.009477
     -0.74820     -1.33137      7.78249        -0.000650      0.005799      0.002460
     -0.52774     -1.04115     11.89044        -0.001927      0.003363     -0.004486
     -4.38080      1.99160      9.66557        -0.013738      0.049048      0.000569
      0.71957     -3.49383      7.67975        -0.012142     -0.002557      0.004523
      0.83480      5.58315      6.67590        -0.001966      0.001014      0.002289
      0.78754      1.13403      2.95967         0.001100      0.007425     -0.022567
      0.88977     -1.85196      9.81694         0.003585      0.004439     -0.002764
      0.88014      1.44952      6.82818         0.000223      0.001155      0.024340
      1.43419     -4.94570      9.80218         0.003092     -0.000614      0.001825
      1.91962     -1.17814      7.47872        -0.001377     -0.008183     -0.010026
      1.88942     -0.36340      4.87246        -0.050887      0.002508     -0.000010
     -2.07227      1.07674     12.21284        -0.005107      0.002407     -0.000345
     -5.85725     -1.31119      7.23981        -0.003774      0.000068     -0.000018
     -1.77298      5.90096      7.24063         0.000203     -0.002509      0.007182
     -0.58916     -5.68584      8.17935        -0.001312     -0.010354      0.020598
      3.68868      0.91296      6.68757        -0.005736     -0.002455     -0.011802
      4.54854      3.40808      6.97824        -0.008033      0.001323     -0.005205
     -4.61795     -1.81582      8.16551        -0.006983      0.006952      0.002467
     -1.87975     -0.24266      8.20071        -0.006843      0.004265     -0.001113
     -1.87179     -0.30186     11.36634        -0.006289      0.004083     -0.000811
     -0.67962      5.04944      6.40029        -0.003899      0.007053     -0.001381
     -0.59102      1.95026      6.49116         0.006282     -0.007532      0.004500
     -0.54492      1.96660      3.33290         0.000672     -0.002684     -0.002666
      0.72767     -1.93085      8.20683        -0.004031     -0.000303     -0.004211
      0.76093     -1.92946     11.42463        -0.004177      0.002618     -0.006030
      0.86831     -5.00263      8.28918        -0.007223     -0.002326      0.007753
      2.07002      0.25173      3.40382        -0.018655      0.001814      0.000724
      4.91689      1.88266      6.47792        -0.008330      0.000625     -0.000808
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55644127 eV

  ML energy  without entropy=     -320.55644127  ML energy(sigma->0) =     -320.55644127

      MLFF:  cpu time      0.0104: real time      0.0162
     LOOP+:  cpu time      0.0104: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.43451407 E(eV): -.32055644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      850  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41304   -12.78376   -14.46426     1.18820    -1.33128    -0.55989
  in kB     -26.70977   -25.45666   -28.80310     2.36609    -2.65102    -1.11493
  external pressure =      -26.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.99 kB
  Total+kin.   -26.710     -25.457     -28.803       2.366      -2.651      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11441      0.25484      6.51360        -0.013950     -0.000959     -0.001845
      0.35949     -4.04876      4.77643         0.022870      0.007799      0.002428
      1.22884     -2.95316      4.73435         0.082042     -0.043597     -0.006086
      0.64672     -2.01770      4.88934         0.040238      0.004727     -0.011477
     -2.25196      3.97888      8.64208         0.026645     -0.027858      0.000199
      1.95004     -3.00433      5.56860         0.015436     -0.017209      0.002539
     -5.04158     -1.69453      9.73267        -0.003374      0.013629      0.001028
     -4.21988     -3.35681      7.83408        -0.005980      0.002134      0.010642
     -3.34963     -0.84733      7.87316        -0.002411      0.000709     -0.003464
     -1.76852      0.13311      9.79321        -0.008483      0.003643     -0.000350
     -1.74453      1.36871      2.43067        -0.009184      0.003326      0.007881
     -1.73925      1.14667      7.36289        -0.003450      0.004378      0.001331
     -0.96299      1.82558      4.90057         0.018858     -0.017335      0.001609
     -0.80849      3.52073      6.93197        -0.000900     -0.000094     -0.009430
     -0.74821     -1.33134      7.78250        -0.000653      0.005791      0.002466
     -0.52775     -1.04113     11.89042        -0.001929      0.003371     -0.004491
     -4.38088      1.99187      9.66557        -0.013838      0.049294      0.000619
      0.71950     -3.49385      7.67977        -0.012145     -0.002558      0.004532
      0.83478      5.58316      6.67591        -0.001960      0.000984      0.002271
      0.78755      1.13407      2.95954         0.001094      0.007445     -0.022587
      0.88979     -1.85194      9.81693         0.003589      0.004441     -0.002763
      0.88014      1.44952      6.82832         0.000233      0.001187      0.024328
      1.43420     -4.94571      9.80219         0.003148     -0.000590      0.001827
      1.91961     -1.17818      7.47867        -0.001389     -0.008163     -0.010030
      1.88914     -0.36339      4.87246        -0.051081      0.002484     -0.000018
     -2.07230      1.07676     12.21284        -0.005153      0.002392     -0.000349
     -5.85727     -1.31119      7.23981        -0.003785      0.000059     -0.000009
     -1.77298      5.90094      7.24067         0.000235     -0.002474      0.007184
     -0.58916     -5.68590      8.17947        -0.001327     -0.010348      0.020745
      3.68865      0.91295      6.68750        -0.005746     -0.002470     -0.011913
      4.54850      3.40809      6.97821        -0.008056      0.001315     -0.005213
     -4.61797     -1.81580      8.16551        -0.006992      0.006931      0.002463
     -1.87977     -0.24265      8.20070        -0.006852      0.004253     -0.001121
     -1.87181     -0.30185     11.36633        -0.006305      0.004072     -0.000828
     -0.67963      5.04946      6.40029        -0.003905      0.007036     -0.001372
     -0.59100      1.95024      6.49118         0.006283     -0.007529      0.004489
     -0.54492      1.96659      3.33289         0.000652     -0.002678     -0.002679
      0.72766     -1.93086      8.20681        -0.004031     -0.000298     -0.004209
      0.76092     -1.92946     11.42461        -0.004192      0.002609     -0.006031
      0.86829     -5.00264      8.28920        -0.007224     -0.002314      0.007793
      2.06996      0.25174      3.40382        -0.018701      0.001845      0.000731
      4.91687      1.88266      6.47792        -0.008328      0.000621     -0.000836
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55667268 eV

  ML energy  without entropy=     -320.55667268  ML energy(sigma->0) =     -320.55667268

      MLFF:  cpu time      0.0103: real time      0.0152
     LOOP+:  cpu time      0.0103: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.43650909 E(eV): -.32055667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      851  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41397   -12.78523   -14.46486     1.18653    -1.33105    -0.55995
  in kB     -26.71163   -25.45960   -28.80429     2.36278    -2.65055    -1.11505
  external pressure =      -26.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.99 kB
  Total+kin.   -26.711     -25.460     -28.804       2.363      -2.651      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11436      0.25483      6.51359        -0.013998     -0.000948     -0.001875
      0.35966     -4.04871      4.77644         0.022870      0.007908      0.002462
      1.22944     -2.95348      4.73431         0.082290     -0.043747     -0.006102
      0.64789     -2.01757      4.88900         0.040421      0.004760     -0.011504
     -2.25118      3.97807      8.64209         0.026714     -0.027980      0.000200
      1.95049     -3.00483      5.56868         0.015488     -0.017299      0.002539
     -5.04160     -1.69445      9.73268        -0.003374      0.013584      0.001032
     -4.21991     -3.35679      7.83414        -0.005986      0.002128      0.010616
     -3.34964     -0.84733      7.87315        -0.002419      0.000705     -0.003457
     -1.76856      0.13313      9.79321        -0.008489      0.003649     -0.000356
     -1.74458      1.36873      2.43072        -0.009214      0.003314      0.007908
     -1.73927      1.14670      7.36289        -0.003439      0.004357      0.001308
     -0.96289      1.82548      4.90058         0.018872     -0.017302      0.001607
     -0.80850      3.52073      6.93192        -0.000935     -0.000097     -0.009384
     -0.74821     -1.33130      7.78251        -0.000657      0.005783      0.002472
     -0.52776     -1.04111     11.89040        -0.001932      0.003378     -0.004497
     -4.38095      1.99214      9.66558        -0.013938      0.049541      0.000669
      0.71944     -3.49386      7.67980        -0.012148     -0.002560      0.004540
      0.83477      5.58316      6.67593        -0.001953      0.000954      0.002253
      0.78755      1.13411      2.95942         0.001089      0.007465     -0.022608
      0.88981     -1.85191      9.81691         0.003593      0.004442     -0.002762
      0.88014      1.44953      6.82845         0.000242      0.001219      0.024317
      1.43422     -4.94571      9.80220         0.003204     -0.000566      0.001829
      1.91960     -1.17823      7.47861        -0.001402     -0.008144     -0.010034
      1.88886     -0.36337      4.87246        -0.051277      0.002460     -0.000027
     -2.07233      1.07677     12.21283        -0.005199      0.002378     -0.000354
     -5.85729     -1.31119      7.23981        -0.003796      0.000049     -0.000001
     -1.77298      5.90093      7.24071         0.000268     -0.002438      0.007186
     -0.58917     -5.68596      8.17958        -0.001342     -0.010341      0.020893
      3.68862      0.91293      6.68744        -0.005756     -0.002486     -0.012024
      4.54846      3.40809      6.97818        -0.008079      0.001307     -0.005222
     -4.61799     -1.81577      8.16552        -0.007001      0.006910      0.002459
     -1.87979     -0.24263      8.20070        -0.006862      0.004241     -0.001128
     -1.87183     -0.30184     11.36633        -0.006321      0.004060     -0.000846
     -0.67964      5.04949      6.40028        -0.003912      0.007019     -0.001364
     -0.59098      1.95021      6.49119         0.006284     -0.007527      0.004478
     -0.54492      1.96659      3.33289         0.000633     -0.002673     -0.002693
      0.72764     -1.93086      8.20680        -0.004032     -0.000294     -0.004208
      0.76091     -1.92945     11.42459        -0.004207      0.002601     -0.006033
      0.86826     -5.00265      8.28923        -0.007226     -0.002303      0.007833
      2.06990      0.25174      3.40383        -0.018748      0.001876      0.000738
      4.91684      1.88266      6.47792        -0.008326      0.000618     -0.000864
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55690503 eV

  ML energy  without entropy=     -320.55690503  ML energy(sigma->0) =     -320.55690503

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.43850600 E(eV): -.32055691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      852  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41491   -12.78670   -14.46546     1.18487    -1.33081    -0.56000
  in kB     -26.71350   -25.46253   -28.80548     2.35946    -2.65008    -1.11515
  external pressure =      -26.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.99 kB
  Total+kin.   -26.713     -25.462     -28.805       2.359      -2.650      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11432      0.25483      6.51359        -0.014047     -0.000937     -0.001904
      0.35983     -4.04865      4.77646         0.022869      0.008018      0.002497
      1.23004     -2.95379      4.73427         0.082538     -0.043898     -0.006118
      0.64906     -2.01743      4.88867         0.040604      0.004793     -0.011532
     -2.25040      3.97726      8.64209         0.026783     -0.028103      0.000201
      1.95094     -3.00533      5.56875         0.015539     -0.017389      0.002539
     -5.04162     -1.69438      9.73269        -0.003374      0.013538      0.001036
     -4.21995     -3.35678      7.83420        -0.005991      0.002123      0.010590
     -3.34965     -0.84733      7.87313        -0.002428      0.000700     -0.003449
     -1.76861      0.13315      9.79321        -0.008495      0.003655     -0.000362
     -1.74463      1.36875      2.43076        -0.009244      0.003302      0.007935
     -1.73929      1.14672      7.36290        -0.003427      0.004335      0.001284
     -0.96279      1.82539      4.90059         0.018886     -0.017270      0.001604
     -0.80850      3.52073      6.93187        -0.000971     -0.000100     -0.009338
     -0.74822     -1.33127      7.78253        -0.000660      0.005775      0.002479
     -0.52777     -1.04109     11.89037        -0.001935      0.003386     -0.004503
     -4.38103      1.99241      9.66558        -0.014038      0.049788      0.000719
      0.71937     -3.49387      7.67982        -0.012151     -0.002561      0.004548
      0.83476      5.58317      6.67594        -0.001946      0.000924      0.002235
      0.78756      1.13415      2.95930         0.001083      0.007485     -0.022628
      0.88983     -1.85189      9.81690         0.003598      0.004444     -0.002762
      0.88014      1.44954      6.82858         0.000252      0.001252      0.024306
      1.43424     -4.94571      9.80221         0.003260     -0.000542      0.001831
      1.91959     -1.17827      7.47856        -0.001414     -0.008125     -0.010039
      1.88858     -0.36336      4.87246        -0.051473      0.002437     -0.000035
     -2.07236      1.07678     12.21283        -0.005246      0.002363     -0.000358
     -5.85731     -1.31119      7.23981        -0.003807      0.000040      0.000008
     -1.77298      5.90092      7.24075         0.000300     -0.002402      0.007189
     -0.58918     -5.68601      8.17969        -0.001358     -0.010335      0.021041
      3.68859      0.91292      6.68737        -0.005766     -0.002502     -0.012135
      4.54841      3.40810      6.97816        -0.008102      0.001298     -0.005230
     -4.61802     -1.81575      8.16553        -0.007010      0.006890      0.002456
     -1.87981     -0.24262      8.20070        -0.006871      0.004229     -0.001136
     -1.87185     -0.30183     11.36633        -0.006337      0.004048     -0.000863
     -0.67966      5.04951      6.40028        -0.003919      0.007002     -0.001354
     -0.59096      1.95019      6.49121         0.006286     -0.007524      0.004467
     -0.54492      1.96658      3.33288         0.000613     -0.002666     -0.002707
      0.72763     -1.93086      8.20679        -0.004033     -0.000290     -0.004206
      0.76089     -1.92944     11.42458        -0.004222      0.002592     -0.006034
      0.86824     -5.00265      8.28925        -0.007227     -0.002292      0.007873
      2.06984      0.25175      3.40383        -0.018794      0.001908      0.000745
      4.91681      1.88267      6.47791        -0.008324      0.000614     -0.000892
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55713833 eV

  ML energy  without entropy=     -320.55713833  ML energy(sigma->0) =     -320.55713833

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.44050483 E(eV): -.32055714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      853  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41586   -12.78818   -14.46607     1.18320    -1.33058    -0.56005
  in kB     -26.71538   -25.46547   -28.80669     2.35614    -2.64962    -1.11525
  external pressure =      -27.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.00 kB
  Total+kin.   -26.715     -25.465     -28.807       2.356      -2.650      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11427      0.25483      6.51358        -0.014096     -0.000925     -0.001932
      0.35999     -4.04859      4.77648         0.022868      0.008127      0.002531
      1.23063     -2.95411      4.73422         0.082788     -0.044051     -0.006135
      0.65023     -2.01729      4.88833         0.040788      0.004825     -0.011559
     -2.24963      3.97644      8.64210         0.026852     -0.028227      0.000202
      1.95139     -3.00583      5.56883         0.015591     -0.017479      0.002539
     -5.04164     -1.69430      9.73269        -0.003374      0.013492      0.001040
     -4.21998     -3.35677      7.83425        -0.005997      0.002118      0.010564
     -3.34967     -0.84732      7.87311        -0.002436      0.000696     -0.003441
     -1.76866      0.13317      9.79321        -0.008501      0.003661     -0.000369
     -1.74468      1.36877      2.43080        -0.009274      0.003290      0.007962
     -1.73931      1.14675      7.36291        -0.003416      0.004314      0.001261
     -0.96268      1.82529      4.90060         0.018900     -0.017237      0.001602
     -0.80851      3.52073      6.93182        -0.001007     -0.000103     -0.009291
     -0.74822     -1.33124      7.78254        -0.000664      0.005766      0.002485
     -0.52778     -1.04107     11.89035        -0.001938      0.003394     -0.004509
     -4.38110      1.99268      9.66558        -0.014138      0.050037      0.000770
      0.71930     -3.49389      7.67985        -0.012154     -0.002563      0.004557
      0.83475      5.58317      6.67595        -0.001940      0.000894      0.002218
      0.78756      1.13419      2.95917         0.001077      0.007505     -0.022649
      0.88985     -1.85187      9.81688         0.003602      0.004445     -0.002761
      0.88015      1.44954      6.82872         0.000261      0.001285      0.024295
      1.43425     -4.94572      9.80222         0.003317     -0.000519      0.001833
      1.91959     -1.17832      7.47850        -0.001427     -0.008106     -0.010043
      1.88830     -0.36335      4.87246        -0.051669      0.002414     -0.000043
     -2.07238      1.07680     12.21283        -0.005292      0.002348     -0.000363
     -5.85733     -1.31119      7.23981        -0.003818      0.000031      0.000016
     -1.77298      5.90090      7.24079         0.000332     -0.002367      0.007191
     -0.58919     -5.68607      8.17981        -0.001373     -0.010329      0.021189
      3.68856      0.91291      6.68731        -0.005776     -0.002517     -0.012246
      4.54837      3.40811      6.97813        -0.008124      0.001290     -0.005239
     -4.61804     -1.81573      8.16554        -0.007019      0.006869      0.002452
     -1.87983     -0.24261      8.20069        -0.006881      0.004216     -0.001144
     -1.87187     -0.30181     11.36633        -0.006353      0.004036     -0.000880
     -0.67967      5.04953      6.40028        -0.003927      0.006985     -0.001345
     -0.59094      1.95017      6.49122         0.006287     -0.007522      0.004456
     -0.54491      1.96657      3.33287         0.000593     -0.002660     -0.002721
      0.72762     -1.93086      8.20677        -0.004033     -0.000286     -0.004205
      0.76088     -1.92943     11.42456        -0.004236      0.002583     -0.006035
      0.86822     -5.00266      8.28927        -0.007228     -0.002280      0.007913
      2.06979      0.25175      3.40383        -0.018841      0.001940      0.000751
      4.91679      1.88267      6.47791        -0.008322      0.000610     -0.000919
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55737258 eV

  ML energy  without entropy=     -320.55737258  ML energy(sigma->0) =     -320.55737258

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.44250557 E(eV): -.32055737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      854  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41681   -12.78966   -14.46668     1.18152    -1.33034    -0.56010
  in kB     -26.71727   -25.46841   -28.80791     2.35280    -2.64915    -1.11534
  external pressure =      -27.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.00 kB
  Total+kin.   -26.717     -25.468     -28.808       2.353      -2.649      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11423      0.25482      6.51357        -0.014145     -0.000913     -0.001961
      0.36016     -4.04854      4.77650         0.022867      0.008238      0.002565
      1.23123     -2.95443      4.73418         0.083039     -0.044204     -0.006152
      0.65141     -2.01715      4.88800         0.040972      0.004858     -0.011587
     -2.24885      3.97563      8.64210         0.026921     -0.028351      0.000203
      1.95184     -3.00633      5.56890         0.015642     -0.017570      0.002539
     -5.04166     -1.69423      9.73270        -0.003374      0.013446      0.001044
     -4.22001     -3.35676      7.83431        -0.006003      0.002113      0.010538
     -3.34968     -0.84732      7.87309        -0.002444      0.000691     -0.003433
     -1.76870      0.13319      9.79320        -0.008507      0.003668     -0.000375
     -1.74473      1.36879      2.43085        -0.009304      0.003277      0.007989
     -1.73933      1.14677      7.36291        -0.003405      0.004292      0.001237
     -0.96258      1.82520      4.90061         0.018915     -0.017205      0.001599
     -0.80851      3.52073      6.93177        -0.001043     -0.000107     -0.009244
     -0.74822     -1.33121      7.78256        -0.000668      0.005758      0.002492
     -0.52779     -1.04106     11.89032        -0.001941      0.003402     -0.004515
     -4.38118      1.99295      9.66559        -0.014239      0.050286      0.000820
      0.71924     -3.49390      7.67987        -0.012157     -0.002565      0.004566
      0.83474      5.58318      6.67596        -0.001934      0.000864      0.002200
      0.78757      1.13423      2.95905         0.001072      0.007525     -0.022670
      0.88987     -1.85184      9.81687         0.003607      0.004447     -0.002760
      0.88015      1.44955      6.82885         0.000271      0.001318      0.024285
      1.43427     -4.94572      9.80223         0.003373     -0.000495      0.001835
      1.91958     -1.17836      7.47845        -0.001439     -0.008087     -0.010047
      1.88802     -0.36333      4.87246        -0.051866      0.002392     -0.000052
     -2.07241      1.07681     12.21283        -0.005338      0.002332     -0.000367
     -5.85735     -1.31119      7.23981        -0.003829      0.000022      0.000025
     -1.77298      5.90089      7.24083         0.000364     -0.002331      0.007194
     -0.58919     -5.68613      8.17992        -0.001388     -0.010323      0.021338
      3.68853      0.91289      6.68724        -0.005786     -0.002533     -0.012357
      4.54832      3.40811      6.97810        -0.008147      0.001282     -0.005247
     -4.61806     -1.81571      8.16554        -0.007028      0.006848      0.002449
     -1.87986     -0.24259      8.20069        -0.006890      0.004204     -0.001151
     -1.87189     -0.30180     11.36632        -0.006370      0.004024     -0.000898
     -0.67968      5.04955      6.40027        -0.003934      0.006967     -0.001336
     -0.59092      1.95014      6.49123         0.006288     -0.007519      0.004446
     -0.54491      1.96656      3.33286         0.000574     -0.002654     -0.002735
      0.72761     -1.93086      8.20676        -0.004034     -0.000282     -0.004204
      0.76087     -1.92942     11.42454        -0.004251      0.002574     -0.006037
      0.86820     -5.00267      8.28930        -0.007229     -0.002269      0.007953
      2.06973      0.25176      3.40383        -0.018889      0.001972      0.000757
      4.91676      1.88267      6.47791        -0.008321      0.000607     -0.000947
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55760779 eV

  ML energy  without entropy=     -320.55760779  ML energy(sigma->0) =     -320.55760779

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.44450825 E(eV): -.32055761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      855  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41776   -12.79114   -14.46730     1.17984    -1.33011    -0.56014
  in kB     -26.71917   -25.47135   -28.80914     2.34945    -2.64868    -1.11542
  external pressure =      -27.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.00 kB
  Total+kin.   -26.719     -25.471     -28.809       2.349      -2.649      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11418      0.25482      6.51357        -0.014194     -0.000901     -0.001989
      0.36033     -4.04848      4.77651         0.022866      0.008348      0.002600
      1.23183     -2.95474      4.73413         0.083291     -0.044358     -0.006170
      0.65259     -2.01702      4.88767         0.041158      0.004890     -0.011615
     -2.24808      3.97482      8.64211         0.026991     -0.028477      0.000204
      1.95229     -3.00684      5.56897         0.015694     -0.017662      0.002539
     -5.04168     -1.69415      9.73270        -0.003375      0.013400      0.001048
     -4.22004     -3.35675      7.83437        -0.006009      0.002108      0.010512
     -3.34969     -0.84732      7.87307        -0.002453      0.000687     -0.003425
     -1.76875      0.13321      9.79320        -0.008513      0.003674     -0.000381
     -1.74478      1.36880      2.43089        -0.009334      0.003265      0.008016
     -1.73935      1.14679      7.36292        -0.003394      0.004271      0.001213
     -0.96248      1.82511      4.90061         0.018929     -0.017172      0.001597
     -0.80852      3.52073      6.93171        -0.001079     -0.000110     -0.009196
     -0.74823     -1.33118      7.78257        -0.000672      0.005749      0.002498
     -0.52780     -1.04104     11.89030        -0.001944      0.003409     -0.004521
     -4.38126      1.99322      9.66559        -0.014340      0.050536      0.000871
      0.71917     -3.49392      7.67990        -0.012160     -0.002567      0.004574
      0.83473      5.58318      6.67598        -0.001927      0.000834      0.002182
      0.78757      1.13427      2.95893         0.001066      0.007546     -0.022692
      0.88989     -1.85182      9.81685         0.003611      0.004448     -0.002760
      0.88015      1.44956      6.82898         0.000280      0.001351      0.024274
      1.43429     -4.94572      9.80224         0.003429     -0.000471      0.001837
      1.91957     -1.17840      7.47839        -0.001452     -0.008068     -0.010051
      1.88774     -0.36332      4.87246        -0.052064      0.002370     -0.000060
     -2.07244      1.07682     12.21283        -0.005385      0.002317     -0.000372
     -5.85737     -1.31119      7.23981        -0.003841      0.000013      0.000034
     -1.77298      5.90088      7.24087         0.000396     -0.002295      0.007197
     -0.58920     -5.68618      8.18003        -0.001404     -0.010318      0.021487
      3.68850      0.91288      6.68718        -0.005796     -0.002549     -0.012468
      4.54828      3.40812      6.97807        -0.008170      0.001274     -0.005256
     -4.61808     -1.81569      8.16555        -0.007038      0.006828      0.002446
     -1.87988     -0.24258      8.20069        -0.006900      0.004191     -0.001159
     -1.87191     -0.30179     11.36632        -0.006386      0.004013     -0.000916
     -0.67969      5.04957      6.40027        -0.003942      0.006950     -0.001326
     -0.59090      1.95012      6.49125         0.006289     -0.007517      0.004435
     -0.54491      1.96655      3.33285         0.000554     -0.002647     -0.002749
      0.72759     -1.93086      8.20675        -0.004035     -0.000277     -0.004202
      0.76085     -1.92942     11.42452        -0.004265      0.002566     -0.006038
      0.86817     -5.00268      8.28932        -0.007231     -0.002258      0.007994
      2.06967      0.25177      3.40384        -0.018936      0.002005      0.000762
      4.91674      1.88267      6.47791        -0.008319      0.000603     -0.000975
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55784397 eV

  ML energy  without entropy=     -320.55784397  ML energy(sigma->0) =     -320.55784397

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.44651286 E(eV): -.32055784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      856  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41872   -12.79261   -14.46792     1.17816    -1.32987    -0.56018
  in kB     -26.72107   -25.47430   -28.81038     2.34610    -2.64821    -1.11549
  external pressure =      -27.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.00 kB
  Total+kin.   -26.721     -25.474     -28.810       2.346      -2.648      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11413      0.25482      6.51356        -0.014243     -0.000889     -0.002016
      0.36049     -4.04842      4.77653         0.022866      0.008459      0.002634
      1.23242     -2.95506      4.73409         0.083545     -0.044513     -0.006188
      0.65376     -2.01688      4.88733         0.041344      0.004923     -0.011644
     -2.24730      3.97400      8.64212         0.027061     -0.028603      0.000204
      1.95274     -3.00734      5.56905         0.015746     -0.017754      0.002539
     -5.04170     -1.69408      9.73271        -0.003375      0.013354      0.001053
     -4.22008     -3.35674      7.83443        -0.006015      0.002103      0.010486
     -3.34971     -0.84731      7.87305        -0.002461      0.000683     -0.003417
     -1.76880      0.13323      9.79320        -0.008519      0.003680     -0.000388
     -1.74483      1.36882      2.43093        -0.009364      0.003253      0.008043
     -1.73936      1.14682      7.36293        -0.003383      0.004249      0.001190
     -0.96238      1.82501      4.90062         0.018944     -0.017139      0.001594
     -0.80852      3.52073      6.93166        -0.001116     -0.000113     -0.009149
     -0.74823     -1.33115      7.78258        -0.000675      0.005741      0.002505
     -0.52781     -1.04102     11.89027        -0.001947      0.003417     -0.004527
     -4.38133      1.99349      9.66559        -0.014441      0.050786      0.000922
      0.71911     -3.49393      7.67992        -0.012163     -0.002568      0.004583
      0.83472      5.58319      6.67599        -0.001921      0.000804      0.002164
      0.78758      1.13432      2.95881         0.001061      0.007567     -0.022714
      0.88991     -1.85179      9.81684         0.003616      0.004450     -0.002759
      0.88015      1.44956      6.82911         0.000290      0.001385      0.024264
      1.43431     -4.94572      9.80225         0.003484     -0.000448      0.001839
      1.91956     -1.17845      7.47834        -0.001465     -0.008049     -0.010056
      1.88746     -0.36331      4.87246        -0.052262      0.002349     -0.000068
     -2.07247      1.07684     12.21282        -0.005431      0.002302     -0.000376
     -5.85739     -1.31119      7.23981        -0.003852      0.000004      0.000043
     -1.77297      5.90087      7.24091         0.000428     -0.002260      0.007200
     -0.58921     -5.68624      8.18015        -0.001419     -0.010312      0.021636
      3.68846      0.91287      6.68711        -0.005807     -0.002564     -0.012579
      4.54824      3.40813      6.97804        -0.008193      0.001265     -0.005264
     -4.61810     -1.81567      8.16556        -0.007047      0.006808      0.002443
     -1.87990     -0.24257      8.20068        -0.006909      0.004179     -0.001166
     -1.87193     -0.30178     11.36632        -0.006402      0.004000     -0.000933
     -0.67971      5.04959      6.40026        -0.003949      0.006933     -0.001317
     -0.59088      1.95010      6.49126         0.006291     -0.007514      0.004425
     -0.54491      1.96654      3.33284         0.000534     -0.002641     -0.002763
      0.72758     -1.93086      8.20674        -0.004035     -0.000273     -0.004201
      0.76084     -1.92941     11.42450        -0.004280      0.002557     -0.006039
      0.86815     -5.00268      8.28935        -0.007232     -0.002247      0.008034
      2.06961      0.25177      3.40384        -0.018984      0.002038      0.000767
      4.91671      1.88267      6.47790        -0.008317      0.000600     -0.001002
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55808112 eV

  ML energy  without entropy=     -320.55808112  ML energy(sigma->0) =     -320.55808112

      MLFF:  cpu time      0.0106: real time      0.0134
     LOOP+:  cpu time      0.0106: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.44851941 E(eV): -.32055808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      857  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41969   -12.79410   -14.46854     1.17647    -1.32964    -0.56021
  in kB     -26.72300   -25.47725   -28.81163     2.34274    -2.64774    -1.11556
  external pressure =      -27.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.00 kB
  Total+kin.   -26.723     -25.477     -28.812       2.343      -2.648      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11409      0.25482      6.51356        -0.014293     -0.000877     -0.002043
      0.36065     -4.04836      4.77655         0.022865      0.008571      0.002668
      1.23302     -2.95538      4.73404         0.083798     -0.044669     -0.006206
      0.65494     -2.01674      4.88700         0.041531      0.004955     -0.011672
     -2.24653      3.97318      8.64212         0.027131     -0.028730      0.000205
      1.95319     -3.00785      5.56912         0.015798     -0.017846      0.002539
     -5.04171     -1.69401      9.73271        -0.003375      0.013308      0.001057
     -4.22011     -3.35673      7.83448        -0.006021      0.002098      0.010460
     -3.34972     -0.84731      7.87303        -0.002470      0.000678     -0.003408
     -1.76884      0.13325      9.79320        -0.008525      0.003686     -0.000394
     -1.74488      1.36884      2.43097        -0.009394      0.003241      0.008071
     -1.73938      1.14684      7.36294        -0.003372      0.004227      0.001166
     -0.96227      1.82492      4.90063         0.018959     -0.017106      0.001592
     -0.80853      3.52073      6.93162        -0.001153     -0.000117     -0.009101
     -0.74823     -1.33112      7.78260        -0.000679      0.005732      0.002511
     -0.52782     -1.04100     11.89025        -0.001950      0.003424     -0.004532
     -4.38141      1.99376      9.66560        -0.014543      0.051038      0.000972
      0.71904     -3.49394      7.67995        -0.012166     -0.002570      0.004592
      0.83471      5.58319      6.67600        -0.001915      0.000773      0.002146
      0.78759      1.13436      2.95868         0.001055      0.007588     -0.022735
      0.88993     -1.85177      9.81682         0.003620      0.004452     -0.002758
      0.88015      1.44957      6.82924         0.000300      0.001418      0.024254
      1.43433     -4.94573      9.80226         0.003541     -0.000425      0.001841
      1.91955     -1.17849      7.47828        -0.001478     -0.008030     -0.010060
      1.88718     -0.36329      4.87246        -0.052461      0.002328     -0.000077
     -2.07250      1.07685     12.21282        -0.005478      0.002287     -0.000381
     -5.85741     -1.31119      7.23981        -0.003863     -0.000004      0.000052
     -1.77297      5.90085      7.24095         0.000460     -0.002224      0.007203
     -0.58922     -5.68629      8.18026        -0.001435     -0.010306      0.021786
      3.68843      0.91285      6.68704        -0.005817     -0.002580     -0.012691
      4.54819      3.40814      6.97801        -0.008215      0.001257     -0.005273
     -4.61813     -1.81565      8.16557        -0.007057      0.006787      0.002440
     -1.87992     -0.24255      8.20068        -0.006919      0.004166     -0.001174
     -1.87195     -0.30176     11.36632        -0.006419      0.003988     -0.000951
     -0.67972      5.04962      6.40026        -0.003957      0.006915     -0.001307
     -0.59086      1.95008      6.49127         0.006292     -0.007512      0.004414
     -0.54491      1.96654      3.33283         0.000515     -0.002634     -0.002778
      0.72757     -1.93086      8.20672        -0.004036     -0.000269     -0.004200
      0.76083     -1.92940     11.42448        -0.004294      0.002549     -0.006041
      0.86813     -5.00269      8.28937        -0.007233     -0.002236      0.008074
      2.06955      0.25178      3.40384        -0.019032      0.002071      0.000772
      4.91669      1.88267      6.47790        -0.008315      0.000596     -0.001030
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55831925 eV

  ML energy  without entropy=     -320.55831925  ML energy(sigma->0) =     -320.55831925

      MLFF:  cpu time      0.0103: real time      0.0150
     LOOP+:  cpu time      0.0103: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.45052792 E(eV): -.32055832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      858  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42066   -12.79558   -14.46918     1.17478    -1.32940    -0.56023
  in kB     -26.72494   -25.48020   -28.81289     2.33937    -2.64727    -1.11561
  external pressure =      -27.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.01 kB
  Total+kin.   -26.725     -25.480     -28.813       2.339      -2.647      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11404      0.25481      6.51355        -0.014342     -0.000864     -0.002070
      0.36082     -4.04830      4.77657         0.022864      0.008683      0.002701
      1.23362     -2.95570      4.73400         0.084053     -0.044826     -0.006225
      0.65613     -2.01659      4.88667         0.041719      0.004987     -0.011701
     -2.24575      3.97237      8.64213         0.027201     -0.028857      0.000206
      1.95364     -3.00835      5.56919         0.015850     -0.017939      0.002539
     -5.04173     -1.69394      9.73272        -0.003376      0.013262      0.001061
     -4.22014     -3.35671      7.83454        -0.006027      0.002093      0.010434
     -3.34973     -0.84730      7.87301        -0.002479      0.000674     -0.003400
     -1.76889      0.13327      9.79320        -0.008531      0.003692     -0.000400
     -1.74494      1.36886      2.43102        -0.009425      0.003229      0.008098
     -1.73940      1.14686      7.36294        -0.003360      0.004205      0.001142
     -0.96217      1.82483      4.90064         0.018975     -0.017073      0.001589
     -0.80853      3.52073      6.93157        -0.001190     -0.000120     -0.009053
     -0.74824     -1.33109      7.78261        -0.000683      0.005723      0.002518
     -0.52783     -1.04098     11.89022        -0.001953      0.003432     -0.004538
     -4.38149      1.99403      9.66560        -0.014644      0.051290      0.001023
      0.71897     -3.49396      7.67997        -0.012169     -0.002572      0.004601
      0.83470      5.58320      6.67601        -0.001909      0.000743      0.002128
      0.78759      1.13440      2.95856         0.001050      0.007610     -0.022758
      0.88995     -1.85175      9.81681         0.003625      0.004454     -0.002758
      0.88015      1.44958      6.82937         0.000310      0.001452      0.024245
      1.43434     -4.94573      9.80227         0.003597     -0.000402      0.001843
      1.91955     -1.17853      7.47823        -0.001491     -0.008011     -0.010065
      1.88690     -0.36328      4.87246        -0.052661      0.002308     -0.000085
     -2.07253      1.07686     12.21282        -0.005525      0.002271     -0.000386
     -5.85743     -1.31119      7.23981        -0.003874     -0.000013      0.000060
     -1.77297      5.90084      7.24099         0.000492     -0.002189      0.007206
     -0.58922     -5.68635      8.18038        -0.001450     -0.010301      0.021935
      3.68840      0.91284      6.68697        -0.005828     -0.002595     -0.012802
      4.54815      3.40814      6.97799        -0.008238      0.001249     -0.005282
     -4.61815     -1.81563      8.16557        -0.007067      0.006767      0.002437
     -1.87994     -0.24254      8.20067        -0.006929      0.004154     -0.001181
     -1.87197     -0.30175     11.36631        -0.006435      0.003976     -0.000968
     -0.67973      5.04964      6.40026        -0.003965      0.006898     -0.001297
     -0.59085      1.95005      6.49129         0.006294     -0.007510      0.004403
     -0.54491      1.96653      3.33283         0.000495     -0.002627     -0.002792
      0.72756     -1.93086      8.20671        -0.004037     -0.000265     -0.004199
      0.76081     -1.92939     11.42446        -0.004308      0.002540     -0.006043
      0.86811     -5.00270      8.28940        -0.007235     -0.002225      0.008115
      2.06950      0.25178      3.40384        -0.019080      0.002105      0.000777
      4.91666      1.88268      6.47790        -0.008313      0.000592     -0.001058
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55855837 eV

  ML energy  without entropy=     -320.55855837  ML energy(sigma->0) =     -320.55855837

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.45253840 E(eV): -.32055856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      859  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42164   -12.79706   -14.46982     1.17308    -1.32917    -0.56026
  in kB     -26.72690   -25.48316   -28.81416     2.33598    -2.64680    -1.11565
  external pressure =      -27.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.01 kB
  Total+kin.   -26.727     -25.483     -28.814       2.336      -2.647      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11400      0.25481      6.51354        -0.014392     -0.000851     -0.002097
      0.36098     -4.04824      4.77659         0.022864      0.008795      0.002735
      1.23422     -2.95602      4.73396         0.084308     -0.044984     -0.006245
      0.65731     -2.01645      4.88633         0.041907      0.005019     -0.011731
     -2.24498      3.97155      8.64213         0.027272     -0.028986      0.000207
      1.95409     -3.00886      5.56926         0.015902     -0.018032      0.002539
     -5.04175     -1.69387      9.73273        -0.003376      0.013216      0.001066
     -4.22017     -3.35670      7.83459        -0.006033      0.002088      0.010408
     -3.34975     -0.84730      7.87300        -0.002488      0.000670     -0.003391
     -1.76893      0.13329      9.79319        -0.008537      0.003699     -0.000407
     -1.74499      1.36888      2.43106        -0.009455      0.003217      0.008125
     -1.73942      1.14689      7.36295        -0.003349      0.004183      0.001118
     -0.96207      1.82474      4.90065         0.018990     -0.017040      0.001587
     -0.80854      3.52073      6.93152        -0.001227     -0.000123     -0.009004
     -0.74824     -1.33105      7.78262        -0.000686      0.005714      0.002524
     -0.52784     -1.04096     11.89020        -0.001956      0.003439     -0.004544
     -4.38157      1.99431      9.66561        -0.014746      0.051543      0.001075
      0.71891     -3.49397      7.68000        -0.012172     -0.002574      0.004610
      0.83469      5.58320      6.67602        -0.001903      0.000713      0.002110
      0.78760      1.13444      2.95844         0.001044      0.007631     -0.022780
      0.88997     -1.85172      9.81679         0.003630      0.004456     -0.002757
      0.88015      1.44959      6.82950         0.000319      0.001486      0.024235
      1.43436     -4.94573      9.80228         0.003653     -0.000379      0.001845
      1.91954     -1.17858      7.47818        -0.001504     -0.007992     -0.010070
      1.88662     -0.36327      4.87246        -0.052861      0.002288     -0.000094
     -2.07256      1.07687     12.21282        -0.005572      0.002256     -0.000390
     -5.85745     -1.31119      7.23981        -0.003886     -0.000022      0.000069
     -1.77297      5.90083      7.24102         0.000524     -0.002153      0.007210
     -0.58923     -5.68641      8.18050        -0.001466     -0.010295      0.022085
      3.68837      0.91283      6.68691        -0.005838     -0.002611     -0.012914
      4.54810      3.40815      6.97796        -0.008260      0.001241     -0.005290
     -4.61817     -1.81560      8.16558        -0.007077      0.006747      0.002434
     -1.87996     -0.24253      8.20067        -0.006938      0.004141     -0.001189
     -1.87198     -0.30174     11.36631        -0.006452      0.003964     -0.000986
     -0.67974      5.04966      6.40025        -0.003973      0.006880     -0.001287
     -0.59083      1.95003      6.49130         0.006295     -0.007507      0.004393
     -0.54490      1.96652      3.33282         0.000475     -0.002620     -0.002807
      0.72755     -1.93086      8.20670        -0.004038     -0.000261     -0.004197
      0.76080     -1.92938     11.42445        -0.004322      0.002532     -0.006044
      0.86809     -5.00270      8.28942        -0.007236     -0.002214      0.008155
      2.06944      0.25179      3.40384        -0.019129      0.002138      0.000781
      4.91664      1.88268      6.47789        -0.008311      0.000589     -0.001085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55879848 eV

  ML energy  without entropy=     -320.55879848  ML energy(sigma->0) =     -320.55879848

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.45455086 E(eV): -.32055880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      860  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42263   -12.79855   -14.47046     1.17138    -1.32893    -0.56027
  in kB     -26.72886   -25.48612   -28.81544     2.33259    -2.64634    -1.11569
  external pressure =      -27.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.01 kB
  Total+kin.   -26.729     -25.486     -28.815       2.333      -2.646      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11395      0.25481      6.51354        -0.014442     -0.000839     -0.002123
      0.36114     -4.04818      4.77661         0.022863      0.008907      0.002768
      1.23481     -2.95634      4.73391         0.084565     -0.045143     -0.006264
      0.65850     -2.01631      4.88600         0.042096      0.005051     -0.011761
     -2.24420      3.97073      8.64214         0.027342     -0.029115      0.000208
      1.95455     -3.00937      5.56934         0.015954     -0.018126      0.002538
     -5.04177     -1.69379      9.73273        -0.003377      0.013170      0.001070
     -4.22021     -3.35669      7.83465        -0.006040      0.002084      0.010382
     -3.34976     -0.84730      7.87298        -0.002496      0.000666     -0.003383
     -1.76898      0.13331      9.79319        -0.008543      0.003705     -0.000413
     -1.74504      1.36889      2.43110        -0.009485      0.003205      0.008153
     -1.73944      1.14691      7.36295        -0.003338      0.004161      0.001094
     -0.96197      1.82464      4.90066         0.019006     -0.017007      0.001585
     -0.80855      3.52073      6.93147        -0.001265     -0.000127     -0.008956
     -0.74824     -1.33102      7.78264        -0.000690      0.005705      0.002530
     -0.52785     -1.04095     11.89018        -0.001960      0.003447     -0.004550
     -4.38164      1.99458      9.66561        -0.014848      0.051797      0.001126
      0.71884     -3.49398      7.68002        -0.012175     -0.002576      0.004619
      0.83468      5.58321      6.67603        -0.001897      0.000682      0.002092
      0.78760      1.13448      2.95832         0.001039      0.007653     -0.022803
      0.88998     -1.85170      9.81678         0.003635      0.004458     -0.002756
      0.88016      1.44959      6.82963         0.000329      0.001521      0.024226
      1.43438     -4.94573      9.80229         0.003709     -0.000356      0.001847
      1.91953     -1.17862      7.47812        -0.001517     -0.007972     -0.010074
      1.88634     -0.36326      4.87246        -0.053062      0.002268     -0.000102
     -2.07259      1.07689     12.21282        -0.005619      0.002241     -0.000395
     -5.85747     -1.31119      7.23981        -0.003897     -0.000030      0.000078
     -1.77296      5.90082      7.24106         0.000556     -0.002117      0.007213
     -0.58924     -5.68646      8.18061        -0.001481     -0.010290      0.022236
      3.68834      0.91281      6.68684        -0.005849     -0.002626     -0.013026
      4.54806      3.40816      6.97793        -0.008283      0.001233     -0.005299
     -4.61819     -1.81558      8.16559        -0.007087      0.006727      0.002431
     -1.87998     -0.24252      8.20067        -0.006948      0.004128     -0.001196
     -1.87200     -0.30173     11.36631        -0.006469      0.003951     -0.001004
     -0.67975      5.04968      6.40025        -0.003982      0.006863     -0.001277
     -0.59081      1.95001      6.49131         0.006297     -0.007505      0.004382
     -0.54490      1.96651      3.33281         0.000455     -0.002612     -0.002821
      0.72753     -1.93086      8.20668        -0.004039     -0.000258     -0.004196
      0.76079     -1.92938     11.42443        -0.004336      0.002523     -0.006046
      0.86806     -5.00271      8.28944        -0.007238     -0.002203      0.008195
      2.06938      0.25180      3.40385        -0.019178      0.002172      0.000784
      4.91661      1.88268      6.47789        -0.008309      0.000585     -0.001113
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55903959 eV

  ML energy  without entropy=     -320.55903959  ML energy(sigma->0) =     -320.55903959

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.45656529 E(eV): -.32055904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      861  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42362   -12.80004   -14.47111     1.16967    -1.32870    -0.56029
  in kB     -26.73084   -25.48908   -28.81673     2.32920    -2.64587    -1.11571
  external pressure =      -27.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.01 kB
  Total+kin.   -26.731     -25.489     -28.817       2.329      -2.646      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11391      0.25480      6.51353        -0.014493     -0.000825     -0.002149
      0.36131     -4.04811      4.77663         0.022862      0.009020      0.002802
      1.23541     -2.95665      4.73387         0.084822     -0.045303     -0.006284
      0.65969     -2.01617      4.88567         0.042286      0.005083     -0.011790
     -2.24343      3.96990      8.64214         0.027413     -0.029244      0.000208
      1.95500     -3.00988      5.56941         0.016007     -0.018221      0.002538
     -5.04179     -1.69372      9.73274        -0.003378      0.013123      0.001075
     -4.22024     -3.35668      7.83471        -0.006046      0.002079      0.010356
     -3.34977     -0.84729      7.87296        -0.002505      0.000662     -0.003374
     -1.76902      0.13333      9.79319        -0.008549      0.003711     -0.000419
     -1.74509      1.36891      2.43115        -0.009516      0.003192      0.008181
     -1.73945      1.14693      7.36296        -0.003326      0.004139      0.001069
     -0.96187      1.82455      4.90067         0.019022     -0.016974      0.001582
     -0.80855      3.52073      6.93142        -0.001302     -0.000130     -0.008907
     -0.74825     -1.33099      7.78265        -0.000693      0.005695      0.002536
     -0.52786     -1.04093     11.89015        -0.001963      0.003454     -0.004556
     -4.38172      1.99485      9.66562        -0.014951      0.052051      0.001177
      0.71878     -3.49400      7.68005        -0.012178     -0.002578      0.004628
      0.83467      5.58321      6.67605        -0.001891      0.000652      0.002074
      0.78761      1.13452      2.95820         0.001033      0.007675     -0.022826
      0.89000     -1.85167      9.81676         0.003640      0.004460     -0.002756
      0.88016      1.44960      6.82976         0.000339      0.001555      0.024216
      1.43440     -4.94574      9.80230         0.003766     -0.000333      0.001850
      1.91952     -1.17866      7.47807        -0.001530     -0.007953     -0.010079
      1.88606     -0.36324      4.87246        -0.053263      0.002249     -0.000111
     -2.07262      1.07690     12.21281        -0.005666      0.002225     -0.000399
     -5.85749     -1.31119      7.23981        -0.003909     -0.000039      0.000087
     -1.77296      5.90081      7.24110         0.000588     -0.002082      0.007217
     -0.58925     -5.68652      8.18073        -0.001497     -0.010285      0.022386
      3.68831      0.91280      6.68677        -0.005859     -0.002641     -0.013138
      4.54802      3.40816      6.97790        -0.008305      0.001224     -0.005308
     -4.61821     -1.81556      8.16560        -0.007097      0.006708      0.002428
     -1.88000     -0.24250      8.20066        -0.006958      0.004115     -0.001204
     -1.87202     -0.30171     11.36630        -0.006486      0.003939     -0.001022
     -0.67977      5.04970      6.40024        -0.003990      0.006845     -0.001266
     -0.59079      1.94998      6.49133         0.006298     -0.007503      0.004372
     -0.54490      1.96650      3.33280         0.000436     -0.002605     -0.002836
      0.72752     -1.93087      8.20667        -0.004040     -0.000254     -0.004195
      0.76078     -1.92937     11.42441        -0.004350      0.002515     -0.006048
      0.86804     -5.00272      8.28947        -0.007239     -0.002192      0.008236
      2.06932      0.25180      3.40385        -0.019227      0.002207      0.000787
      4.91658      1.88268      6.47789        -0.008307      0.000581     -0.001140
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55928172 eV

  ML energy  without entropy=     -320.55928172  ML energy(sigma->0) =     -320.55928172

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.45858172 E(eV): -.32055928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      862  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42462   -12.80153   -14.47176     1.16796    -1.32846    -0.56029
  in kB     -26.73283   -25.49205   -28.81804     2.32579    -2.64540    -1.11573
  external pressure =      -27.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.01 kB
  Total+kin.   -26.733     -25.492     -28.818       2.326      -2.645      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11386      0.25480      6.51352        -0.014543     -0.000812     -0.002174
      0.36147     -4.04805      4.77665         0.022862      0.009133      0.002835
      1.23601     -2.95697      4.73382         0.085081     -0.045464     -0.006304
      0.66088     -2.01603      4.88533         0.042477      0.005115     -0.011821
     -2.24265      3.96908      8.64215         0.027485     -0.029374      0.000209
      1.95545     -3.01040      5.56948         0.016059     -0.018315      0.002538
     -5.04180     -1.69365      9.73274        -0.003378      0.013077      0.001080
     -4.22027     -3.35667      7.83476        -0.006052      0.002075      0.010330
     -3.34979     -0.84729      7.87294        -0.002514      0.000658     -0.003366
     -1.76907      0.13335      9.79319        -0.008556      0.003717     -0.000426
     -1.74514      1.36893      2.43119        -0.009546      0.003180      0.008208
     -1.73947      1.14695      7.36297        -0.003315      0.004117      0.001045
     -0.96177      1.82446      4.90067         0.019038     -0.016940      0.001580
     -0.80856      3.52073      6.93137        -0.001340     -0.000134     -0.008858
     -0.74825     -1.33096      7.78266        -0.000697      0.005686      0.002542
     -0.52787     -1.04091     11.89013        -0.001966      0.003461     -0.004562
     -4.38180      1.99513      9.66563        -0.015053      0.052307      0.001229
      0.71871     -3.49401      7.68007        -0.012181     -0.002580      0.004638
      0.83466      5.58321      6.67606        -0.001885      0.000621      0.002056
      0.78761      1.13456      2.95808         0.001028      0.007698     -0.022849
      0.89002     -1.85165      9.81675         0.003645      0.004462     -0.002755
      0.88016      1.44961      6.82989         0.000349      0.001590      0.024208
      1.43442     -4.94574      9.80231         0.003822     -0.000310      0.001852
      1.91951     -1.17871      7.47802        -0.001543     -0.007934     -0.010084
      1.88578     -0.36323      4.87246        -0.053465      0.002230     -0.000120
     -2.07265      1.07691     12.21281        -0.005713      0.002210     -0.000404
     -5.85751     -1.31119      7.23981        -0.003920     -0.000047      0.000097
     -1.77296      5.90079      7.24114         0.000621     -0.002046      0.007221
     -0.58925     -5.68657      8.18085        -0.001512     -0.010279      0.022537
      3.68828      0.91278      6.68670        -0.005870     -0.002657     -0.013250
      4.54797      3.40817      6.97787        -0.008328      0.001216     -0.005317
     -4.61823     -1.81554      8.16560        -0.007107      0.006688      0.002426
     -1.88002     -0.24249      8.20066        -0.006968      0.004103     -0.001212
     -1.87204     -0.30170     11.36630        -0.006502      0.003926     -0.001039
     -0.67978      5.04972      6.40024        -0.003999      0.006827     -0.001256
     -0.59077      1.94996      6.49134         0.006300     -0.007500      0.004362
     -0.54490      1.96650      3.33279         0.000416     -0.002597     -0.002851
      0.72751     -1.93087      8.20666        -0.004041     -0.000250     -0.004194
      0.76076     -1.92936     11.42439        -0.004364      0.002507     -0.006049
      0.86802     -5.00272      8.28949        -0.007241     -0.002182      0.008277
      2.06926      0.25181      3.40385        -0.019276      0.002241      0.000790
      4.91656      1.88268      6.47788        -0.008305      0.000577     -0.001168
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55952485 eV

  ML energy  without entropy=     -320.55952485  ML energy(sigma->0) =     -320.55952485

      MLFF:  cpu time      0.0103: real time      0.0149
     LOOP+:  cpu time      0.0103: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.46060016 E(eV): -.32055952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      863  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42562   -12.80302   -14.47241     1.16624    -1.32822    -0.56030
  in kB     -26.73482   -25.49501   -28.81933     2.32237    -2.64493    -1.11575
  external pressure =      -27.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.02 kB
  Total+kin.   -26.735     -25.495     -28.819       2.322      -2.645      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11382      0.25480      6.51352        -0.014594     -0.000799     -0.002199
      0.36163     -4.04799      4.77667         0.022861      0.009247      0.002868
      1.23661     -2.95729      4.73378         0.085340     -0.045626     -0.006324
      0.66207     -2.01588      4.88500         0.042668      0.005147     -0.011851
     -2.24188      3.96826      8.64216         0.027557     -0.029506      0.000208
      1.95590     -3.01091      5.56955         0.016112     -0.018411      0.002538
     -5.04182     -1.69358      9.73275        -0.003379      0.013031      0.001085
     -4.22030     -3.35666      7.83482        -0.006058      0.002070      0.010304
     -3.34980     -0.84729      7.87292        -0.002523      0.000654     -0.003357
     -1.76911      0.13337      9.79318        -0.008562      0.003724     -0.000432
     -1.74519      1.36894      2.43123        -0.009576      0.003168      0.008236
     -1.73949      1.14697      7.36297        -0.003303      0.004095      0.001021
     -0.96167      1.82437      4.90068         0.019054     -0.016907      0.001577
     -0.80857      3.52073      6.93133        -0.001379     -0.000137     -0.008808
     -0.74826     -1.33093      7.78268        -0.000702      0.005678      0.002550
     -0.52788     -1.04089     11.89010        -0.001969      0.003468     -0.004568
     -4.38188      1.99540      9.66563        -0.015156      0.052563      0.001280
      0.71865     -3.49403      7.68009        -0.012184     -0.002582      0.004647
      0.83465      5.58322      6.67607        -0.001879      0.000591      0.002038
      0.78762      1.13460      2.95796         0.001023      0.007720     -0.022873
      0.89004     -1.85163      9.81673         0.003650      0.004464     -0.002755
      0.88016      1.44962      6.83002         0.000359      0.001625      0.024199
      1.43444     -4.94574      9.80232         0.003878     -0.000287      0.001854
      1.91951     -1.17875      7.47796        -0.001556     -0.007915     -0.010089
      1.88550     -0.36322      4.87246        -0.053668      0.002212     -0.000128
     -2.07268      1.07692     12.21281        -0.005760      0.002194     -0.000409
     -5.85754     -1.31119      7.23981        -0.003932     -0.000055      0.000106
     -1.77296      5.90078      7.24118         0.000653     -0.002011      0.007225
     -0.58926     -5.68662      8.18097        -0.001528     -0.010274      0.022688
      3.68825      0.91277      6.68663        -0.005881     -0.002672     -0.013362
      4.54793      3.40818      6.97785        -0.008350      0.001208     -0.005325
     -4.61825     -1.81552      8.16561        -0.007117      0.006668      0.002423
     -1.88005     -0.24248      8.20066        -0.006977      0.004090     -0.001219
     -1.87206     -0.30169     11.36630        -0.006519      0.003914     -0.001057
     -0.67979      5.04974      6.40024        -0.004007      0.006809     -0.001245
     -0.59075      1.94994      6.49135         0.006302     -0.007498      0.004351
     -0.54490      1.96649      3.33278         0.000396     -0.002589     -0.002865
      0.72750     -1.93087      8.20665        -0.004042     -0.000246     -0.004193
      0.76075     -1.92935     11.42437        -0.004378      0.002498     -0.006051
      0.86800     -5.00273      8.28952        -0.007243     -0.002171      0.008317
      2.06921      0.25182      3.40385        -0.019326      0.002276      0.000792
      4.91653      1.88269      6.47788        -0.008303      0.000574     -0.001196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.55976901 eV

  ML energy  without entropy=     -320.55976901  ML energy(sigma->0) =     -320.55976901

      MLFF:  cpu time      0.0103: real time      0.0142
     LOOP+:  cpu time      0.0103: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.46262060 E(eV): -.32055977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      864  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42663   -12.80451   -14.47308     1.16452    -1.32799    -0.56030
  in kB     -26.73684   -25.49798   -28.82066     2.31894    -2.64446    -1.11574
  external pressure =      -27.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.02 kB
  Total+kin.   -26.737     -25.498     -28.821       2.319      -2.644      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11377      0.25480      6.51351        -0.014645     -0.000785     -0.002223
      0.36179     -4.04792      4.77669         0.022860      0.009361      0.002901
      1.23720     -2.95761      4.73373         0.085600     -0.045789     -0.006346
      0.66326     -2.01574      4.88467         0.042861      0.005179     -0.011882
     -2.24111      3.96743      8.64216         0.027629     -0.029638      0.000209
      1.95635     -3.01143      5.56962         0.016164     -0.018506      0.002537
     -5.04184     -1.69352      9.73275        -0.003380      0.012984      0.001090
     -4.22033     -3.35665      7.83487        -0.006065      0.002066      0.010278
     -3.34981     -0.84728      7.87291        -0.002532      0.000650     -0.003348
     -1.76916      0.13339      9.79318        -0.008568      0.003730     -0.000438
     -1.74524      1.36896      2.43128        -0.009607      0.003156      0.008264
     -1.73951      1.14700      7.36298        -0.003292      0.004072      0.000996
     -0.96157      1.82428      4.90069         0.019071     -0.016874      0.001575
     -0.80857      3.52072      6.93128        -0.001417     -0.000141     -0.008759
     -0.74826     -1.33090      7.78269        -0.000705      0.005668      0.002555
     -0.52789     -1.04087     11.89008        -0.001973      0.003475     -0.004574
     -4.38196      1.99568      9.66564        -0.015259      0.052820      0.001332
      0.71859     -3.49404      7.68012        -0.012187     -0.002584      0.004656
      0.83464      5.58322      6.67608        -0.001873      0.000560      0.002020
      0.78763      1.13464      2.95783         0.001018      0.007743     -0.022896
      0.89006     -1.85160      9.81672         0.003655      0.004466     -0.002754
      0.88016      1.44963      6.83015         0.000369      0.001660      0.024190
      1.43446     -4.94574      9.80233         0.003934     -0.000265      0.001856
      1.91950     -1.17879      7.47791        -0.001570     -0.007896     -0.010094
      1.88522     -0.36321      4.87246        -0.053871      0.002194     -0.000137
     -2.07271      1.07693     12.21281        -0.005807      0.002179     -0.000413
     -5.85756     -1.31119      7.23981        -0.003943     -0.000063      0.000115
     -1.77295      5.90077      7.24122         0.000685     -0.001975      0.007229
     -0.58927     -5.68668      8.18109        -0.001543     -0.010269      0.022840
      3.68822      0.91276      6.68656        -0.005892     -0.002688     -0.013475
      4.54788      3.40818      6.97782        -0.008373      0.001200     -0.005334
     -4.61828     -1.81550      8.16562        -0.007128      0.006649      0.002421
     -1.88007     -0.24247      8.20065        -0.006987      0.004077     -0.001227
     -1.87208     -0.30168     11.36630        -0.006536      0.003901     -0.001075
     -0.67980      5.04976      6.40023        -0.004016      0.006791     -0.001235
     -0.59073      1.94992      6.49137         0.006303     -0.007496      0.004341
     -0.54490      1.96648      3.33278         0.000376     -0.002581     -0.002880
      0.72748     -1.93087      8.20663        -0.004043     -0.000242     -0.004191
      0.76074     -1.92935     11.42435        -0.004392      0.002490     -0.006053
      0.86798     -5.00274      8.28954        -0.007244     -0.002160      0.008358
      2.06915      0.25182      3.40386        -0.019375      0.002312      0.000794
      4.91651      1.88269      6.47788        -0.008301      0.000570     -0.001223
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56001419 eV

  ML energy  without entropy=     -320.56001419  ML energy(sigma->0) =     -320.56001419

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.46464307 E(eV): -.32056001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      865  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42765   -12.80613   -14.47375     1.16277    -1.32778    -0.56030
  in kB     -26.73887   -25.50121   -28.82200     2.31545    -2.64404    -1.11574
  external pressure =      -27.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.02 kB
  Total+kin.   -26.739     -25.501     -28.822       2.315      -2.644      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11373      0.25479      6.51350        -0.014696     -0.000771     -0.002248
      0.36195     -4.04786      4.77671         0.022860      0.009475      0.002934
      1.23780     -2.95793      4.73369         0.085862     -0.045952     -0.006368
      0.66446     -2.01560      4.88434         0.043054      0.005210     -0.011913
     -2.24033      3.96660      8.64217         0.027694     -0.029797      0.000206
      1.95680     -3.01194      5.56970         0.016217     -0.018602      0.002537
     -5.04186     -1.69345      9.73276        -0.003381      0.012938      0.001095
     -4.22037     -3.35664      7.83492        -0.006071      0.002062      0.010252
     -3.34983     -0.84728      7.87289        -0.002535      0.000673     -0.003335
     -1.76920      0.13341      9.79318        -0.008574      0.003736     -0.000445
     -1.74529      1.36898      2.43132        -0.009637      0.003143      0.008292
     -1.73952      1.14702      7.36298        -0.003280      0.004050      0.000972
     -0.96147      1.82419      4.90070         0.019088     -0.016840      0.001572
     -0.80858      3.52072      6.93123        -0.001456     -0.000144     -0.008709
     -0.74826     -1.33087      7.78270        -0.000709      0.005659      0.002561
     -0.52790     -1.04085     11.89006        -0.001976      0.003483     -0.004581
     -4.38204      1.99596      9.66564        -0.015363      0.053077      0.001384
      0.71852     -3.49405      7.68014        -0.012189     -0.002586      0.004666
      0.83463      5.58322      6.67609        -0.001868      0.000529      0.002001
      0.78763      1.13468      2.95771         0.001012      0.007766     -0.022920
      0.89008     -1.85158      9.81671         0.003660      0.004468     -0.002754
      0.88017      1.44963      6.83027         0.000379      0.001695      0.024182
      1.43448     -4.94574      9.80234         0.003990     -0.000242      0.001858
      1.91949     -1.17883      7.47786        -0.001583     -0.007877     -0.010099
      1.88493     -0.36320      4.87246        -0.054074      0.002177     -0.000146
     -2.07274      1.07694     12.21281        -0.005855      0.002163     -0.000418
     -5.85758     -1.31119      7.23981        -0.003955     -0.000071      0.000124
     -1.77295      5.90076      7.24125         0.000717     -0.001940      0.007233
     -0.58928     -5.68673      8.18120        -0.001559     -0.010264      0.022992
      3.68818      0.91274      6.68649        -0.005903     -0.002703     -0.013587
      4.54784      3.40819      6.97779        -0.008395      0.001192     -0.005343
     -4.61830     -1.81548      8.16563        -0.007139      0.006630      0.002419
     -1.88009     -0.24245      8.20065        -0.006997      0.004063     -0.001234
     -1.87210     -0.30167     11.36629        -0.006554      0.003888     -0.001093
     -0.67981      5.04978      6.40023        -0.004025      0.006773     -0.001224
     -0.59071      1.94989      6.49138         0.006305     -0.007494      0.004331
     -0.54490      1.96647      3.33277         0.000357     -0.002573     -0.002895
      0.72747     -1.93087      8.20662        -0.004044     -0.000239     -0.004190
      0.76072     -1.92934     11.42434        -0.004406      0.002482     -0.006055
      0.86795     -5.00274      8.28957        -0.007246     -0.002150      0.008399
      2.06909      0.25183      3.40386        -0.019425      0.002347      0.000796
      4.91648      1.88269      6.47787        -0.008299      0.000566     -0.001251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56026042 eV

  ML energy  without entropy=     -320.56026042  ML energy(sigma->0) =     -320.56026042

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.46666757 E(eV): -.32056026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      866  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42867   -12.80762   -14.47442     1.16104    -1.32755    -0.56029
  in kB     -26.74090   -25.50417   -28.82333     2.31201    -2.64359    -1.11573
  external pressure =      -27.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.02 kB
  Total+kin.   -26.741     -25.504     -28.823       2.312      -2.644      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11368      0.25479      6.51350        -0.014747     -0.000757     -0.002271
      0.36211     -4.04779      4.77673         0.022859      0.009590      0.002968
      1.23840     -2.95825      4.73365         0.086124     -0.046118     -0.006390
      0.66566     -2.01545      4.88400         0.043248      0.005242     -0.011945
     -2.23956      3.96577      8.64217         0.027766     -0.029931      0.000206
      1.95726     -3.01246      5.56977         0.016268     -0.018703      0.002539
     -5.04187     -1.69338      9.73276        -0.003382      0.012891      0.001100
     -4.22040     -3.35663      7.83498        -0.006078      0.002058      0.010226
     -3.34984     -0.84728      7.87287        -0.002546      0.000669     -0.003326
     -1.76925      0.13343      9.79318        -0.008580      0.003743     -0.000451
     -1.74534      1.36899      2.43136        -0.009668      0.003131      0.008320
     -1.73954      1.14704      7.36299        -0.003269      0.004027      0.000947
     -0.96137      1.82411      4.90071         0.019104     -0.016806      0.001570
     -0.80859      3.52072      6.93119        -0.001495     -0.000148     -0.008658
     -0.74827     -1.33084      7.78272        -0.000713      0.005649      0.002567
     -0.52792     -1.04084     11.89003        -0.001980      0.003490     -0.004587
     -4.38212      1.99623      9.66565        -0.015466      0.053336      0.001436
      0.71846     -3.49407      7.68017        -0.012192     -0.002589      0.004676
      0.83462      5.58323      6.67610        -0.001862      0.000498      0.001983
      0.78764      1.13472      2.95759         0.001007      0.007789     -0.022944
      0.89010     -1.85156      9.81669         0.003666      0.004471     -0.002753
      0.88017      1.44964      6.83040         0.000389      0.001730      0.024174
      1.43450     -4.94574      9.80235         0.004047     -0.000220      0.001861
      1.91948     -1.17887      7.47780        -0.001596     -0.007858     -0.010104
      1.88465     -0.36318      4.87246        -0.054278      0.002161     -0.000154
     -2.07277      1.07696     12.21280        -0.005902      0.002147     -0.000423
     -5.85760     -1.31119      7.23981        -0.003966     -0.000079      0.000133
     -1.77295      5.90075      7.24129         0.000749     -0.001904      0.007238
     -0.58929     -5.68679      8.18132        -0.001573     -0.010256      0.023142
      3.68815      0.91273      6.68642        -0.005914     -0.002718     -0.013700
      4.54780      3.40819      6.97776        -0.008417      0.001184     -0.005352
     -4.61832     -1.81546      8.16563        -0.007149      0.006611      0.002416
     -1.88011     -0.24244      8.20065        -0.007006      0.004051     -0.001242
     -1.87212     -0.30165     11.36629        -0.006571      0.003875     -0.001111
     -0.67983      5.04980      6.40022        -0.004034      0.006755     -0.001213
     -0.59069      1.94987      6.49139         0.006307     -0.007492      0.004320
     -0.54489      1.96646      3.33276         0.000337     -0.002565     -0.002911
      0.72746     -1.93087      8.20661        -0.004046     -0.000235     -0.004189
      0.76071     -1.92933     11.42432        -0.004420      0.002474     -0.006057
      0.86793     -5.00275      8.28959        -0.007248     -0.002139      0.008440
      2.06903      0.25184      3.40386        -0.019476      0.002383      0.000797
      4.91646      1.88269      6.47787        -0.008297      0.000562     -0.001278
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56050771 eV

  ML energy  without entropy=     -320.56050771  ML energy(sigma->0) =     -320.56050771

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.46869417 E(eV): -.32056051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      867  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42970   -12.80913   -14.47510     1.15930    -1.32732    -0.56028
  in kB     -26.74295   -25.50719   -28.82469     2.30855    -2.64313    -1.11570
  external pressure =      -27.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.02 kB
  Total+kin.   -26.743     -25.507     -28.825       2.308      -2.643      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11363      0.25479      6.51349        -0.014798     -0.000743     -0.002295
      0.36227     -4.04773      4.77675         0.022858      0.009704      0.003002
      1.23900     -2.95857      4.73360         0.086387     -0.046285     -0.006413
      0.66686     -2.01531      4.88367         0.043442      0.005273     -0.011977
     -2.23879      3.96494      8.64218         0.027838     -0.030067      0.000206
      1.95771     -3.01298      5.56984         0.016321     -0.018800      0.002538
     -5.04189     -1.69331      9.73277        -0.003383      0.012845      0.001105
     -4.22043     -3.35661      7.83503        -0.006084      0.002055      0.010200
     -3.34985     -0.84727      7.87285        -0.002557      0.000667     -0.003316
     -1.76929      0.13345      9.79318        -0.008586      0.003749     -0.000457
     -1.74539      1.36901      2.43141        -0.009698      0.003119      0.008348
     -1.73956      1.14706      7.36299        -0.003257      0.004005      0.000922
     -0.96127      1.82402      4.90072         0.019122     -0.016773      0.001568
     -0.80860      3.52072      6.93114        -0.001534     -0.000152     -0.008608
     -0.74827     -1.33081      7.78273        -0.000716      0.005640      0.002573
     -0.52793     -1.04082     11.89001        -0.001983      0.003497     -0.004593
     -4.38220      1.99651      9.66566        -0.015570      0.053595      0.001488
      0.71839     -3.49408      7.68019        -0.012195     -0.002591      0.004685
      0.83461      5.58323      6.67611        -0.001856      0.000467      0.001965
      0.78764      1.13476      2.95747         0.001002      0.007813     -0.022969
      0.89012     -1.85153      9.81668         0.003671      0.004473     -0.002753
      0.88017      1.44965      6.83053         0.000400      0.001766      0.024166
      1.43452     -4.94575      9.80236         0.004103     -0.000197      0.001863
      1.91947     -1.17891      7.47775        -0.001610     -0.007839     -0.010109
      1.88437     -0.36317      4.87246        -0.054483      0.002145     -0.000163
     -2.07280      1.07697     12.21280        -0.005950      0.002131     -0.000427
     -5.85762     -1.31119      7.23981        -0.003978     -0.000087      0.000143
     -1.77294      5.90074      7.24133         0.000780     -0.001869      0.007242
     -0.58929     -5.68684      8.18144        -0.001589     -0.010252      0.023294
      3.68812      0.91271      6.68635        -0.005925     -0.002734     -0.013813
      4.54775      3.40820      6.97773        -0.008440      0.001176     -0.005361
     -4.61834     -1.81544      8.16564        -0.007158      0.006593      0.002414
     -1.88013     -0.24243      8.20064        -0.007015      0.004038     -0.001249
     -1.87214     -0.30164     11.36629        -0.006588      0.003862     -0.001129
     -0.67984      5.04982      6.40022        -0.004044      0.006737     -0.001201
     -0.59067      1.94985      6.49141         0.006308     -0.007489      0.004310
     -0.54489      1.96646      3.33275         0.000317     -0.002557     -0.002926
      0.72745     -1.93087      8.20660        -0.004047     -0.000231     -0.004188
      0.76070     -1.92932     11.42430        -0.004434      0.002466     -0.006059
      0.86791     -5.00276      8.28962        -0.007249     -0.002129      0.008481
      2.06897      0.25184      3.40386        -0.019526      0.002419      0.000798
      4.91644      1.88269      6.47787        -0.008295      0.000559     -0.001306
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56075604 eV

  ML energy  without entropy=     -320.56075604  ML energy(sigma->0) =     -320.56075604

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.47072282 E(eV): -.32056076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      868  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43074   -12.81065   -14.47579     1.15756    -1.32709    -0.56026
  in kB     -26.74501   -25.51022   -28.82605     2.30508    -2.64268    -1.11567
  external pressure =      -27.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.03 kB
  Total+kin.   -26.745     -25.510     -28.826       2.305      -2.643      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11359      0.25479      6.51348        -0.014850     -0.000728     -0.002317
      0.36243     -4.04766      4.77677         0.022856      0.009819      0.003036
      1.23960     -2.95889      4.73356         0.086651     -0.046454     -0.006436
      0.66806     -2.01516      4.88334         0.043638      0.005305     -0.012010
     -2.23802      3.96411      8.64219         0.027910     -0.030205      0.000206
      1.95816     -3.01350      5.56991         0.016374     -0.018897      0.002537
     -5.04191     -1.69324      9.73278        -0.003384      0.012798      0.001110
     -4.22046     -3.35660      7.83509        -0.006091      0.002051      0.010174
     -3.34987     -0.84727      7.87284        -0.002569      0.000667     -0.003306
     -1.76934      0.13347      9.79317        -0.008592      0.003755     -0.000463
     -1.74544      1.36903      2.43145        -0.009729      0.003107      0.008377
     -1.73958      1.14708      7.36300        -0.003245      0.003982      0.000897
     -0.96117      1.82393      4.90072         0.019139     -0.016739      0.001565
     -0.80860      3.52072      6.93109        -0.001574     -0.000155     -0.008557
     -0.74827     -1.33078      7.78274        -0.000720      0.005630      0.002579
     -0.52794     -1.04080     11.88998        -0.001987      0.003504     -0.004599
     -4.38228      1.99679      9.66567        -0.015675      0.053855      0.001540
      0.71833     -3.49409      7.68022        -0.012198     -0.002593      0.004695
      0.83460      5.58323      6.67612        -0.001851      0.000436      0.001947
      0.78765      1.13480      2.95735         0.000997      0.007837     -0.022993
      0.89014     -1.85151      9.81666         0.003677      0.004476     -0.002752
      0.88017      1.44966      6.83065         0.000410      0.001802      0.024158
      1.43454     -4.94575      9.80237         0.004159     -0.000175      0.001865
      1.91947     -1.17896      7.47770        -0.001623     -0.007819     -0.010114
      1.88409     -0.36316      4.87246        -0.054688      0.002129     -0.000172
     -2.07283      1.07698     12.21280        -0.005997      0.002116     -0.000432
     -5.85764     -1.31119      7.23981        -0.003990     -0.000095      0.000152
     -1.77294      5.90073      7.24137         0.000812     -0.001833      0.007247
     -0.58930     -5.68689      8.18156        -0.001605     -0.010247      0.023447
      3.68809      0.91270      6.68628        -0.005936     -0.002749     -0.013925
      4.54771      3.40821      6.97771        -0.008462      0.001168     -0.005370
     -4.61836     -1.81542      8.16565        -0.007168      0.006575      0.002412
     -1.88015     -0.24242      8.20064        -0.007024      0.004026     -0.001256
     -1.87216     -0.30163     11.36628        -0.006605      0.003849     -0.001147
     -0.67985      5.04984      6.40022        -0.004053      0.006719     -0.001190
     -0.59066      1.94983      6.49142         0.006310     -0.007487      0.004300
     -0.54489      1.96645      3.33274         0.000297     -0.002548     -0.002941
      0.72744     -1.93087      8.20658        -0.004048     -0.000228     -0.004187
      0.76068     -1.92932     11.42428        -0.004448      0.002458     -0.006061
      0.86789     -5.00276      8.28964        -0.007251     -0.002119      0.008522
      2.06892      0.25185      3.40387        -0.019576      0.002455      0.000798
      4.91641      1.88269      6.47786        -0.008293      0.000555     -0.001333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56100543 eV

  ML energy  without entropy=     -320.56100543  ML energy(sigma->0) =     -320.56100543

      MLFF:  cpu time      0.0102: real time      0.0143
     LOOP+:  cpu time      0.0102: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.47275355 E(eV): -.32056101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      869  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43177   -12.81219   -14.47648     1.15581    -1.32687    -0.56024
  in kB     -26.74708   -25.51327   -28.82743     2.30160    -2.64223    -1.11562
  external pressure =      -27.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.03 kB
  Total+kin.   -26.747     -25.513     -28.827       2.302      -2.642      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11354      0.25479      6.51348        -0.014902     -0.000714     -0.002340
      0.36259     -4.04760      4.77679         0.022855      0.009935      0.003070
      1.24019     -2.95921      4.73351         0.086915     -0.046623     -0.006459
      0.66926     -2.01501      4.88301         0.043835      0.005336     -0.012044
     -2.23724      3.96328      8.64219         0.027983     -0.030346      0.000205
      1.95861     -3.01402      5.56998         0.016427     -0.018995      0.002536
     -5.04193     -1.69318      9.73278        -0.003386      0.012751      0.001115
     -4.22049     -3.35659      7.83514        -0.006097      0.002048      0.010148
     -3.34988     -0.84727      7.87282        -0.002580      0.000668     -0.003296
     -1.76938      0.13349      9.79317        -0.008598      0.003762     -0.000470
     -1.74549      1.36904      2.43149        -0.009760      0.003094      0.008405
     -1.73959      1.14710      7.36300        -0.003233      0.003960      0.000873
     -0.96107      1.82384      4.90073         0.019157     -0.016705      0.001563
     -0.80861      3.52072      6.93105        -0.001613     -0.000159     -0.008506
     -0.74828     -1.33075      7.78276        -0.000724      0.005621      0.002585
     -0.52795     -1.04078     11.88996        -0.001990      0.003511     -0.004605
     -4.38236      1.99707      9.66567        -0.015779      0.054115      0.001592
      0.71827     -3.49411      7.68024        -0.012201     -0.002595      0.004705
      0.83459      5.58324      6.67613        -0.001845      0.000405      0.001929
      0.78765      1.13484      2.95723         0.000992      0.007861     -0.023018
      0.89016     -1.85149      9.81665         0.003682      0.004478     -0.002752
      0.88017      1.44967      6.83078         0.000420      0.001838      0.024150
      1.43456     -4.94575      9.80238         0.004215     -0.000153      0.001867
      1.91946     -1.17900      7.47764        -0.001637     -0.007800     -0.010120
      1.88380     -0.36315      4.87246        -0.054894      0.002114     -0.000181
     -2.07286      1.07699     12.21280        -0.006045      0.002100     -0.000437
     -5.85766     -1.31119      7.23981        -0.004001     -0.000103      0.000162
     -1.77293      5.90072      7.24141         0.000844     -0.001797      0.007252
     -0.58931     -5.68695      8.18169        -0.001622     -0.010243      0.023600
      3.68806      0.91269      6.68621        -0.005947     -0.002764     -0.014038
      4.54766      3.40821      6.97768        -0.008484      0.001160     -0.005379
     -4.61838     -1.81540      8.16565        -0.007178      0.006557      0.002410
     -1.88017     -0.24241      8.20064        -0.007032      0.004013     -0.001263
     -1.87218     -0.30162     11.36628        -0.006623      0.003836     -0.001165
     -0.67986      5.04986      6.40021        -0.004063      0.006700     -0.001178
     -0.59064      1.94980      6.49143         0.006312     -0.007485      0.004290
     -0.54489      1.96644      3.33273         0.000277     -0.002540     -0.002956
      0.72742     -1.93087      8.20657        -0.004049     -0.000224     -0.004186
      0.76067     -1.92931     11.42426        -0.004462      0.002449     -0.006063
      0.86787     -5.00277      8.28967        -0.007253     -0.002108      0.008563
      2.06886      0.25186      3.40387        -0.019627      0.002492      0.000798
      4.91639      1.88270      6.47786        -0.008291      0.000551     -0.001361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56125588 eV

  ML energy  without entropy=     -320.56125588  ML energy(sigma->0) =     -320.56125588

      MLFF:  cpu time      0.0101: real time      0.0152
     LOOP+:  cpu time      0.0101: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.47478635 E(eV): -.32056126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      870  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43282   -12.81373   -14.47717     1.15406    -1.32664    -0.56022
  in kB     -26.74916   -25.51635   -28.82881     2.29810    -2.64178    -1.11557
  external pressure =      -27.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.03 kB
  Total+kin.   -26.749     -25.516     -28.829       2.298      -2.642      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11350      0.25478      6.51347        -0.014954     -0.000699     -0.002362
      0.36275     -4.04753      4.77681         0.022854      0.010051      0.003105
      1.24079     -2.95953      4.73347         0.087181     -0.046794     -0.006483
      0.67047     -2.01487      4.88267         0.044032      0.005367     -0.012077
     -2.23647      3.96245      8.64220         0.028055     -0.030488      0.000204
      1.95906     -3.01454      5.57005         0.016480     -0.019093      0.002535
     -5.04195     -1.69311      9.73279        -0.003387      0.012704      0.001120
     -4.22052     -3.35658      7.83519        -0.006104      0.002044      0.010122
     -3.34989     -0.84726      7.87280        -0.002590      0.000671     -0.003285
     -1.76943      0.13351      9.79317        -0.008604      0.003768     -0.000476
     -1.74554      1.36906      2.43154        -0.009790      0.003082      0.008433
     -1.73961      1.14712      7.36301        -0.003221      0.003937      0.000847
     -0.96097      1.82376      4.90074         0.019174     -0.016671      0.001560
     -0.80862      3.52072      6.93101        -0.001653     -0.000163     -0.008454
     -0.74828     -1.33073      7.78277        -0.000728      0.005611      0.002591
     -0.52796     -1.04076     11.88994        -0.001994      0.003517     -0.004611
     -4.38244      1.99735      9.66568        -0.015885      0.054376      0.001644
      0.71820     -3.49412      7.68027        -0.012204     -0.002598      0.004715
      0.83458      5.58324      6.67614        -0.001840      0.000374      0.001911
      0.78766      1.13488      2.95712         0.000987      0.007885     -0.023043
      0.89018     -1.85146      9.81663         0.003688      0.004481     -0.002751
      0.88018      1.44968      6.83091         0.000430      0.001874      0.024143
      1.43459     -4.94575      9.80239         0.004272     -0.000131      0.001870
      1.91945     -1.17904      7.47759        -0.001650     -0.007781     -0.010125
      1.88352     -0.36314      4.87246        -0.055100      0.002099     -0.000190
     -2.07289      1.07700     12.21280        -0.006093      0.002084     -0.000442
     -5.85768     -1.31119      7.23981        -0.004013     -0.000111      0.000171
     -1.77293      5.90071      7.24144         0.000876     -0.001762      0.007257
     -0.58932     -5.68700      8.18181        -0.001638     -0.010238      0.023753
      3.68803      0.91267      6.68614        -0.005958     -0.002779     -0.014152
      4.54762      3.40822      6.97765        -0.008506      0.001152     -0.005389
     -4.61840     -1.81538      8.16566        -0.007188      0.006540      0.002408
     -1.88019     -0.24239      8.20063        -0.007041      0.004000     -0.001271
     -1.87220     -0.30161     11.36628        -0.006640      0.003823     -0.001183
     -0.67987      5.04988      6.40021        -0.004073      0.006682     -0.001166
     -0.59062      1.94978      6.49145         0.006314     -0.007483      0.004279
     -0.54489      1.96643      3.33272         0.000257     -0.002531     -0.002972
      0.72741     -1.93087      8.20656        -0.004051     -0.000221     -0.004185
      0.76066     -1.92930     11.42425        -0.004476      0.002441     -0.006065
      0.86785     -5.00278      8.28969        -0.007254     -0.002098      0.008604
      2.06880      0.25186      3.40387        -0.019678      0.002529      0.000797
      4.91636      1.88270      6.47785        -0.008289      0.000547     -0.001388
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56150742 eV

  ML energy  without entropy=     -320.56150742  ML energy(sigma->0) =     -320.56150742

      MLFF:  cpu time      0.0101: real time      0.0192
     LOOP+:  cpu time      0.0101: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.47682125 E(eV): -.32056151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      871  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43387   -12.81528   -14.47787     1.15229    -1.32642    -0.56019
  in kB     -26.75125   -25.51944   -28.83020     2.29460    -2.64133    -1.11552
  external pressure =      -27.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.03 kB
  Total+kin.   -26.751     -25.519     -28.830       2.295      -2.641      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11345      0.25478      6.51346        -0.015006     -0.000684     -0.002383
      0.36290     -4.04746      4.77683         0.022852      0.010167      0.003139
      1.24139     -2.95985      4.73342         0.087448     -0.046966     -0.006508
      0.67168     -2.01472      4.88234         0.044231      0.005398     -0.012111
     -2.23570      3.96161      8.64220         0.028127     -0.030633      0.000203
      1.95952     -3.01506      5.57012         0.016534     -0.019192      0.002534
     -5.04196     -1.69304      9.73279        -0.003388      0.012657      0.001126
     -4.22056     -3.35657      7.83524        -0.006110      0.002041      0.010096
     -3.34991     -0.84726      7.87278        -0.002601      0.000676     -0.003274
     -1.76947      0.13353      9.79317        -0.008610      0.003774     -0.000482
     -1.74559      1.36908      2.43158        -0.009821      0.003070      0.008462
     -1.73963      1.14714      7.36301        -0.003209      0.003914      0.000822
     -0.96087      1.82367      4.90075         0.019192     -0.016637      0.001558
     -0.80863      3.52072      6.93096        -0.001694     -0.000166     -0.008402
     -0.74828     -1.33070      7.78278        -0.000733      0.005601      0.002597
     -0.52797     -1.04075     11.88991        -0.001997      0.003524     -0.004618
     -4.38252      1.99763      9.66569        -0.015990      0.054637      0.001696
      0.71814     -3.49413      7.68029        -0.012206     -0.002600      0.004725
      0.83457      5.58324      6.67615        -0.001835      0.000343      0.001892
      0.78766      1.13492      2.95700         0.000982      0.007910     -0.023069
      0.89020     -1.85144      9.81662         0.003693      0.004484     -0.002751
      0.88018      1.44969      6.83103         0.000441      0.001910      0.024136
      1.43461     -4.94575      9.80240         0.004328     -0.000109      0.001872
      1.91944     -1.17908      7.47754        -0.001664     -0.007762     -0.010130
      1.88324     -0.36313      4.87245        -0.055307      0.002085     -0.000199
     -2.07292      1.07701     12.21279        -0.006141      0.002068     -0.000447
     -5.85770     -1.31119      7.23982        -0.004025     -0.000118      0.000181
     -1.77293      5.90070      7.24148         0.000908     -0.001726      0.007262
     -0.58933     -5.68705      8.18193        -0.001654     -0.010234      0.023906
      3.68800      0.91266      6.68606        -0.005969     -0.002794     -0.014265
      4.54758      3.40823      6.97762        -0.008529      0.001144     -0.005398
     -4.61842     -1.81537      8.16567        -0.007198      0.006523      0.002406
     -1.88021     -0.24238      8.20063        -0.007050      0.003988     -0.001278
     -1.87222     -0.30160     11.36627        -0.006657      0.003810     -0.001201
     -0.67989      5.04990      6.40021        -0.004083      0.006664     -0.001155
     -0.59060      1.94976      6.49146         0.006316     -0.007481      0.004269
     -0.54489      1.96643      3.33271         0.000237     -0.002522     -0.002987
      0.72740     -1.93087      8.20655        -0.004052     -0.000218     -0.004184
      0.76064     -1.92929     11.42423        -0.004489      0.002434     -0.006067
      0.86783     -5.00278      8.28972        -0.007256     -0.002088      0.008645
      2.06874      0.25187      3.40387        -0.019729      0.002566      0.000796
      4.91634      1.88270      6.47785        -0.008287      0.000543     -0.001415
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56176003 eV

  ML energy  without entropy=     -320.56176003  ML energy(sigma->0) =     -320.56176003

      MLFF:  cpu time      0.0114: real time      0.0124
     LOOP+:  cpu time      0.0114: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.47885825 E(eV): -.32056176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      872  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43492   -12.81684   -14.47858     1.15053    -1.32620    -0.56015
  in kB     -26.75335   -25.52255   -28.83161     2.29108    -2.64089    -1.11545
  external pressure =      -27.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.04 kB
  Total+kin.   -26.753     -25.522     -28.832       2.291      -2.641      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11341      0.25478      6.51345        -0.015058     -0.000669     -0.002405
      0.36306     -4.04739      4.77685         0.022850      0.010283      0.003173
      1.24199     -2.96017      4.73338         0.087716     -0.047139     -0.006534
      0.67289     -2.01457      4.88201         0.044430      0.005429     -0.012146
     -2.23493      3.96077      8.64221         0.028199     -0.030780      0.000202
      1.95997     -3.01559      5.57019         0.016587     -0.019292      0.002534
     -5.04198     -1.69298      9.73280        -0.003389      0.012610      0.001131
     -4.22059     -3.35656      7.83530        -0.006117      0.002038      0.010071
     -3.34992     -0.84726      7.87277        -0.002611      0.000682     -0.003263
     -1.76952      0.13355      9.79316        -0.008616      0.003781     -0.000488
     -1.74564      1.36909      2.43162        -0.009852      0.003057      0.008490
     -1.73964      1.14716      7.36302        -0.003197      0.003891      0.000797
     -0.96077      1.82358      4.90076         0.019210     -0.016602      0.001555
     -0.80864      3.52072      6.93092        -0.001734     -0.000170     -0.008350
     -0.74829     -1.33067      7.78280        -0.000737      0.005592      0.002604
     -0.52798     -1.04073     11.88989        -0.002001      0.003531     -0.004624
     -4.38260      1.99791      9.66570        -0.016096      0.054900      0.001748
      0.71808     -3.49415      7.68031        -0.012209     -0.002603      0.004735
      0.83456      5.58324      6.67616        -0.001829      0.000312      0.001874
      0.78767      1.13497      2.95688         0.000977      0.007934     -0.023094
      0.89021     -1.85142      9.81661         0.003699      0.004486     -0.002751
      0.88018      1.44970      6.83116         0.000451      0.001947      0.024129
      1.43463     -4.94575      9.80241         0.004384     -0.000087      0.001875
      1.91943     -1.17912      7.47749        -0.001677     -0.007743     -0.010135
      1.88295     -0.36312      4.87245        -0.055514      0.002072     -0.000208
     -2.07295      1.07702     12.21279        -0.006189      0.002052     -0.000451
     -5.85772     -1.31119      7.23982        -0.004036     -0.000126      0.000190
     -1.77292      5.90069      7.24152         0.000940     -0.001690      0.007267
     -0.58934     -5.68711      8.18205        -0.001670     -0.010230      0.024060
      3.68797      0.91264      6.68599        -0.005981     -0.002810     -0.014378
      4.54753      3.40823      6.97759        -0.008551      0.001136     -0.005407
     -4.61845     -1.81535      8.16568        -0.007208      0.006506      0.002404
     -1.88023     -0.24237      8.20062        -0.007059      0.003975     -0.001285
     -1.87224     -0.30159     11.36627        -0.006675      0.003796     -0.001219
     -0.67990      5.04992      6.40020        -0.004093      0.006645     -0.001143
     -0.59058      1.94974      6.49147         0.006318     -0.007479      0.004259
     -0.54489      1.96642      3.33271         0.000218     -0.002513     -0.003003
      0.72739     -1.93087      8.20653        -0.004053     -0.000214     -0.004183
      0.76063     -1.92929     11.42421        -0.004503      0.002426     -0.006069
      0.86780     -5.00279      8.28974        -0.007258     -0.002078      0.008686
      2.06869      0.25188      3.40388        -0.019781      0.002604      0.000795
      4.91631      1.88270      6.47785        -0.008285      0.000540     -0.001443
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56201374 eV

  ML energy  without entropy=     -320.56201374  ML energy(sigma->0) =     -320.56201374

      MLFF:  cpu time      0.0107: real time      0.0135
     LOOP+:  cpu time      0.0107: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.48089738 E(eV): -.32056201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      873  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43599   -12.81842   -14.47929     1.14875    -1.32598    -0.56012
  in kB     -26.75546   -25.52568   -28.83302     2.28754    -2.64046    -1.11538
  external pressure =      -27.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.04 kB
  Total+kin.   -26.755     -25.526     -28.833       2.287      -2.640      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11336      0.25478      6.51345        -0.015111     -0.000654     -0.002425
      0.36322     -4.04732      4.77687         0.022849      0.010400      0.003208
      1.24259     -2.96050      4.73334         0.087985     -0.047313     -0.006560
      0.67410     -2.01443      4.88168         0.044630      0.005460     -0.012181
     -2.23416      3.95993      8.64221         0.028271     -0.030929      0.000200
      1.96042     -3.01611      5.57026         0.016640     -0.019392      0.002533
     -5.04200     -1.69291      9.73281        -0.003391      0.012563      0.001137
     -4.22062     -3.35655      7.83535        -0.006123      0.002035      0.010045
     -3.34993     -0.84725      7.87275        -0.002621      0.000689     -0.003251
     -1.76956      0.13357      9.79316        -0.008622      0.003787     -0.000495
     -1.74569      1.36911      2.43167        -0.009883      0.003045      0.008519
     -1.73966      1.14718      7.36302        -0.003185      0.003868      0.000772
     -0.96067      1.82350      4.90076         0.019229     -0.016568      0.001553
     -0.80864      3.52072      6.93087        -0.001775     -0.000174     -0.008298
     -0.74829     -1.33064      7.78281        -0.000742      0.005582      0.002610
     -0.52799     -1.04071     11.88986        -0.002005      0.003538     -0.004630
     -4.38269      1.99819      9.66571        -0.016202      0.055162      0.001801
      0.71801     -3.49416      7.68034        -0.012212     -0.002605      0.004746
      0.83455      5.58324      6.67617        -0.001824      0.000280      0.001856
      0.78767      1.13501      2.95676         0.000972      0.007959     -0.023120
      0.89023     -1.85139      9.81659         0.003705      0.004489     -0.002750
      0.88018      1.44971      6.83128         0.000462      0.001984      0.024122
      1.43465     -4.94575      9.80242         0.004440     -0.000065      0.001877
      1.91942     -1.17916      7.47744        -0.001691     -0.007724     -0.010141
      1.88267     -0.36311      4.87245        -0.055722      0.002058     -0.000217
     -2.07298      1.07703     12.21279        -0.006237      0.002036     -0.000456
     -5.85774     -1.31119      7.23982        -0.004048     -0.000133      0.000200
     -1.77292      5.90068      7.24156         0.000972     -0.001655      0.007272
     -0.58934     -5.68716      8.18217        -0.001686     -0.010225      0.024214
      3.68794      0.91263      6.68592        -0.005992     -0.002825     -0.014492
      4.54749      3.40824      6.97757        -0.008573      0.001128     -0.005416
     -4.61847     -1.81533      8.16568        -0.007218      0.006489      0.002403
     -1.88025     -0.24236      8.20062        -0.007068      0.003963     -0.001292
     -1.87226     -0.30158     11.36627        -0.006693      0.003783     -0.001237
     -0.67991      5.04994      6.40020        -0.004103      0.006627     -0.001130
     -0.59056      1.94972      6.49148         0.006320     -0.007477      0.004249
     -0.54489      1.96641      3.33270         0.000198     -0.002503     -0.003018
      0.72738     -1.93087      8.20652        -0.004055     -0.000211     -0.004183
      0.76062     -1.92928     11.42419        -0.004517      0.002418     -0.006072
      0.86778     -5.00279      8.28977        -0.007260     -0.002068      0.008728
      2.06863      0.25189      3.40388        -0.019833      0.002642      0.000793
      4.91629      1.88270      6.47784        -0.008283      0.000536     -0.001470
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56226854 eV

  ML energy  without entropy=     -320.56226854  ML energy(sigma->0) =     -320.56226854

      MLFF:  cpu time      0.0103: real time      0.0187
     LOOP+:  cpu time      0.0103: real time      0.0187

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.48293863 E(eV): -.32056227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      874  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43705   -12.81998   -14.48000     1.14698    -1.32576    -0.56008
  in kB     -26.75759   -25.52880   -28.83444     2.28401    -2.64002    -1.11530
  external pressure =      -27.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.04 kB
  Total+kin.   -26.757     -25.529     -28.834       2.284      -2.640      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11332      0.25477      6.51344        -0.015163     -0.000638     -0.002446
      0.36337     -4.04725      4.77689         0.022846      0.010517      0.003243
      1.24319     -2.96082      4.73329         0.088255     -0.047489     -0.006587
      0.67531     -2.01428      4.88135         0.044831      0.005491     -0.012217
     -2.23339      3.95909      8.64222         0.028343     -0.031077      0.000199
      1.96088     -3.01664      5.57033         0.016694     -0.019492      0.002532
     -5.04202     -1.69285      9.73281        -0.003392      0.012516      0.001142
     -4.22065     -3.35654      7.83540        -0.006130      0.002032      0.010019
     -3.34995     -0.84725      7.87273        -0.002633      0.000695     -0.003239
     -1.76961      0.13358      9.79316        -0.008627      0.003794     -0.000501
     -1.74574      1.36912      2.43171        -0.009914      0.003033      0.008548
     -1.73968      1.14720      7.36303        -0.003172      0.003846      0.000747
     -0.96057      1.82341      4.90077         0.019247     -0.016534      0.001551
     -0.80865      3.52072      6.93083        -0.001816     -0.000178     -0.008245
     -0.74830     -1.33061      7.78282        -0.000746      0.005572      0.002617
     -0.52800     -1.04069     11.88984        -0.002009      0.003544     -0.004637
     -4.38277      1.99847      9.66572        -0.016309      0.055426      0.001853
      0.71795     -3.49417      7.68036        -0.012215     -0.002608      0.004756
      0.83454      5.58325      6.67618        -0.001819      0.000249      0.001837
      0.78768      1.13505      2.95664         0.000967      0.007985     -0.023146
      0.89025     -1.85137      9.81658         0.003711      0.004492     -0.002750
      0.88018      1.44972      6.83140         0.000472      0.002021      0.024115
      1.43467     -4.94575      9.80243         0.004497     -0.000043      0.001879
      1.91942     -1.17920      7.47738        -0.001704     -0.007705     -0.010146
      1.88238     -0.36310      4.87245        -0.055930      0.002046     -0.000226
     -2.07301      1.07704     12.21279        -0.006286      0.002020     -0.000461
     -5.85776     -1.31120      7.23982        -0.004060     -0.000140      0.000209
     -1.77291      5.90067      7.24159         0.001004     -0.001619      0.007277
     -0.58935     -5.68721      8.18230        -0.001702     -0.010221      0.024368
      3.68791      0.91261      6.68584        -0.006004     -0.002840     -0.014605
      4.54745      3.40824      6.97754        -0.008595      0.001120     -0.005426
     -4.61849     -1.81531      8.16569        -0.007228      0.006472      0.002401
     -1.88027     -0.24235      8.20062        -0.007076      0.003950     -0.001299
     -1.87228     -0.30156     11.36626        -0.006710      0.003769     -0.001256
     -0.67992      5.04996      6.40020        -0.004114      0.006608     -0.001118
     -0.59054      1.94969      6.49150         0.006322     -0.007476      0.004239
     -0.54489      1.96640      3.33269         0.000178     -0.002493     -0.003034
      0.72736     -1.93087      8.20651        -0.004056     -0.000208     -0.004182
      0.76060     -1.92927     11.42417        -0.004530      0.002410     -0.006074
      0.86776     -5.00280      8.28980        -0.007262     -0.002058      0.008769
      2.06857      0.25189      3.40388        -0.019885      0.002680      0.000790
      4.91626      1.88270      6.47784        -0.008281      0.000532     -0.001497
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56252445 eV

  ML energy  without entropy=     -320.56252445  ML energy(sigma->0) =     -320.56252445

      MLFF:  cpu time      0.0104: real time      0.0143
     LOOP+:  cpu time      0.0104: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.48498204 E(eV): -.32056252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      875  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43813   -12.82158   -14.48072     1.14519    -1.32555    -0.56004
  in kB     -26.75972   -25.53198   -28.83588     2.28044    -2.63960    -1.11521
  external pressure =      -27.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.04 kB
  Total+kin.   -26.760     -25.532     -28.836       2.280      -2.640      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11327      0.25477      6.51343        -0.015216     -0.000622     -0.002465
      0.36353     -4.04718      4.77692         0.022844      0.010634      0.003279
      1.24379     -2.96114      4.73325         0.088526     -0.047666     -0.006615
      0.67653     -2.01413      4.88101         0.045033      0.005522     -0.012253
     -2.23262      3.95825      8.64222         0.028416     -0.031226      0.000197
      1.96133     -3.01717      5.57040         0.016746     -0.019597      0.002530
     -5.04203     -1.69278      9.73282        -0.003393      0.012468      0.001148
     -4.22068     -3.35653      7.83545        -0.006135      0.002033      0.009994
     -3.34996     -0.84724      7.87272        -0.002645      0.000700     -0.003227
     -1.76965      0.13360      9.79316        -0.008633      0.003800     -0.000507
     -1.74579      1.36914      2.43175        -0.009944      0.003020      0.008577
     -1.73969      1.14722      7.36303        -0.003160      0.003823      0.000721
     -0.96047      1.82333      4.90078         0.019266     -0.016499      0.001548
     -0.80866      3.52072      6.93079        -0.001858     -0.000182     -0.008192
     -0.74830     -1.33058      7.78284        -0.000751      0.005562      0.002623
     -0.52801     -1.04067     11.88982        -0.002012      0.003551     -0.004643
     -4.38285      1.99875      9.66572        -0.016416      0.055690      0.001906
      0.71789     -3.49419      7.68039        -0.012218     -0.002610      0.004766
      0.83453      5.58325      6.67619        -0.001814      0.000218      0.001819
      0.78768      1.13509      2.95652         0.000962      0.008010     -0.023172
      0.89027     -1.85135      9.81656         0.003716      0.004495     -0.002750
      0.88019      1.44973      6.83153         0.000483      0.002058      0.024109
      1.43470     -4.94575      9.80244         0.004553     -0.000022      0.001882
      1.91941     -1.17924      7.47733        -0.001718     -0.007685     -0.010151
      1.88210     -0.36309      4.87245        -0.056139      0.002034     -0.000235
     -2.07305      1.07705     12.21278        -0.006334      0.002004     -0.000466
     -5.85778     -1.31120      7.23982        -0.004072     -0.000148      0.000219
     -1.77291      5.90067      7.24163         0.001036     -0.001583      0.007282
     -0.58936     -5.68726      8.18242        -0.001717     -0.010217      0.024523
      3.68788      0.91260      6.68577        -0.006015     -0.002855     -0.014719
      4.54740      3.40825      6.97751        -0.008617      0.001112     -0.005435
     -4.61851     -1.81529      8.16570        -0.007238      0.006456      0.002399
     -1.88029     -0.24234      8.20061        -0.007085      0.003938     -0.001306
     -1.87230     -0.30155     11.36626        -0.006728      0.003755     -0.001274
     -0.67993      5.04998      6.40019        -0.004124      0.006589     -0.001106
     -0.59053      1.94967      6.49151         0.006325     -0.007474      0.004228
     -0.54489      1.96640      3.33268         0.000158     -0.002484     -0.003050
      0.72735     -1.93088      8.20650        -0.004058     -0.000204     -0.004181
      0.76059     -1.92927     11.42416        -0.004544      0.002402     -0.006076
      0.86774     -5.00281      8.28982        -0.007264     -0.002048      0.008811
      2.06851      0.25190      3.40388        -0.019937      0.002718      0.000788
      4.91624      1.88271      6.47783        -0.008279      0.000528     -0.001525
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56278148 eV

  ML energy  without entropy=     -320.56278148  ML energy(sigma->0) =     -320.56278148

      MLFF:  cpu time      0.0102: real time      0.0177
     LOOP+:  cpu time      0.0102: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.48702760 E(eV): -.32056278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      876  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43920   -12.82315   -14.48145     1.14340    -1.32533    -0.55999
  in kB     -26.76187   -25.53510   -28.83732     2.27689    -2.63916    -1.11512
  external pressure =      -27.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.04 kB
  Total+kin.   -26.762     -25.535     -28.837       2.277      -2.639      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11322      0.25477      6.51342        -0.015269     -0.000606     -0.002485
      0.36368     -4.04711      4.77694         0.022842      0.010751      0.003314
      1.24438     -2.96146      4.73320         0.088797     -0.047844     -0.006643
      0.67774     -2.01398      4.88068         0.045235      0.005552     -0.012289
     -2.23185      3.95741      8.64223         0.028490     -0.031374      0.000196
      1.96178     -3.01770      5.57047         0.016800     -0.019698      0.002529
     -5.04205     -1.69272      9.73282        -0.003395      0.012421      0.001154
     -4.22071     -3.35652      7.83550        -0.006142      0.002030      0.009968
     -3.34997     -0.84724      7.87270        -0.002657      0.000705     -0.003216
     -1.76969      0.13362      9.79315        -0.008639      0.003807     -0.000513
     -1.74584      1.36915      2.43180        -0.009975      0.003008      0.008606
     -1.73971      1.14724      7.36303        -0.003147      0.003800      0.000696
     -0.96038      1.82324      4.90079         0.019285     -0.016464      0.001546
     -0.80867      3.52071      6.93075        -0.001899     -0.000186     -0.008139
     -0.74830     -1.33055      7.78285        -0.000755      0.005553      0.002630
     -0.52802     -1.04065     11.88979        -0.002016      0.003558     -0.004649
     -4.38293      1.99903      9.66573        -0.016523      0.055955      0.001959
      0.71783     -3.49420      7.68041        -0.012221     -0.002613      0.004777
      0.83452      5.58325      6.67620        -0.001808      0.000186      0.001801
      0.78769      1.13513      2.95640         0.000957      0.008036     -0.023199
      0.89029     -1.85132      9.81655         0.003722      0.004498     -0.002749
      0.88019      1.44974      6.83165         0.000493      0.002095      0.024102
      1.43472     -4.94575      9.80244         0.004609     -0.000000      0.001884
      1.91940     -1.17928      7.47728        -0.001732     -0.007666     -0.010157
      1.88181     -0.36308      4.87245        -0.056349      0.002022     -0.000244
     -2.07308      1.07706     12.21278        -0.006382      0.001988     -0.000471
     -5.85780     -1.31120      7.23982        -0.004084     -0.000155      0.000229
     -1.77290      5.90066      7.24167         0.001068     -0.001548      0.007288
     -0.58937     -5.68732      8.18254        -0.001733     -0.010212      0.024678
      3.68785      0.91259      6.68570        -0.006027     -0.002870     -0.014833
      4.54736      3.40825      6.97748        -0.008639      0.001104     -0.005444
     -4.61853     -1.81527      8.16570        -0.007247      0.006441      0.002398
     -1.88031     -0.24232      8.20061        -0.007094      0.003926     -0.001313
     -1.87232     -0.30154     11.36625        -0.006746      0.003742     -0.001292
     -0.67995      5.05000      6.40019        -0.004135      0.006570     -0.001093
     -0.59051      1.94965      6.49152         0.006327     -0.007472      0.004218
     -0.54489      1.96639      3.33267         0.000138     -0.002474     -0.003066
      0.72734     -1.93088      8.20649        -0.004059     -0.000201     -0.004180
      0.76058     -1.92926     11.42414        -0.004557      0.002394     -0.006078
      0.86772     -5.00281      8.28985        -0.007266     -0.002039      0.008852
      2.06845      0.25191      3.40388        -0.019989      0.002757      0.000784
      4.91622      1.88271      6.47783        -0.008277      0.000524     -0.001552
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56303963 eV

  ML energy  without entropy=     -320.56303963  ML energy(sigma->0) =     -320.56303963

      MLFF:  cpu time      0.0118: real time      0.0161
     LOOP+:  cpu time      0.0118: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.48907533 E(eV): -.32056304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      877  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44028   -12.82471   -14.48217     1.14162    -1.32511    -0.55993
  in kB     -26.76402   -25.53822   -28.83876     2.27333    -2.63872    -1.11501
  external pressure =      -27.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.05 kB
  Total+kin.   -26.764     -25.538     -28.839       2.273      -2.639      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11318      0.25477      6.51342        -0.015322     -0.000590     -0.002504
      0.36384     -4.04704      4.77696         0.022840      0.010869      0.003349
      1.24498     -2.96178      4.73316         0.089070     -0.048024     -0.006672
      0.67896     -2.01383      4.88035         0.045439      0.005583     -0.012327
     -2.23108      3.95656      8.64224         0.028564     -0.031521      0.000195
      1.96224     -3.01823      5.57053         0.016854     -0.019800      0.002528
     -5.04207     -1.69266      9.73283        -0.003396      0.012374      0.001160
     -4.22074     -3.35651      7.83555        -0.006149      0.002027      0.009942
     -3.34999     -0.84724      7.87268        -0.002670      0.000709     -0.003204
     -1.76974      0.13364      9.79315        -0.008645      0.003813     -0.000519
     -1.74589      1.36917      2.43184        -0.010006      0.002996      0.008635
     -1.73973      1.14726      7.36304        -0.003135      0.003776      0.000670
     -0.96028      1.82316      4.90080         0.019304     -0.016429      0.001543
     -0.80868      3.52071      6.93070        -0.001941     -0.000190     -0.008085
     -0.74831     -1.33052      7.78286        -0.000760      0.005543      0.002636
     -0.52803     -1.04064     11.88977        -0.002020      0.003564     -0.004656
     -4.38302      1.99931      9.66574        -0.016631      0.056220      0.002012
      0.71776     -3.49421      7.68044        -0.012223     -0.002615      0.004788
      0.83451      5.58325      6.67621        -0.001803      0.000154      0.001782
      0.78769      1.13517      2.95629         0.000953      0.008062     -0.023225
      0.89031     -1.85130      9.81653         0.003728      0.004501     -0.002749
      0.88019      1.44975      6.83177         0.000504      0.002133      0.024096
      1.43474     -4.94575      9.80245         0.004666      0.000021      0.001887
      1.91939     -1.17932      7.47723        -0.001746     -0.007647     -0.010162
      1.88153     -0.36307      4.87245        -0.056558      0.002011     -0.000253
     -2.07311      1.07707     12.21278        -0.006431      0.001972     -0.000476
     -5.85782     -1.31120      7.23982        -0.004096     -0.000162      0.000238
     -1.77290      5.90065      7.24170         0.001100     -0.001512      0.007294
     -0.58938     -5.68737      8.18267        -0.001749     -0.010208      0.024833
      3.68782      0.91257      6.68562        -0.006038     -0.002885     -0.014947
      4.54731      3.40826      6.97746        -0.008661      0.001096     -0.005454
     -4.61855     -1.81525      8.16571        -0.007257      0.006425      0.002396
     -1.88034     -0.24231      8.20061        -0.007102      0.003914     -0.001320
     -1.87234     -0.30153     11.36625        -0.006764      0.003728     -0.001310
     -0.67996      5.05002      6.40019        -0.004146      0.006552     -0.001080
     -0.59049      1.94963      6.49153         0.006329     -0.007470      0.004208
     -0.54489      1.96638      3.33266         0.000118     -0.002463     -0.003082
      0.72733     -1.93088      8.20647        -0.004061     -0.000198     -0.004179
      0.76057     -1.92925     11.42412        -0.004571      0.002387     -0.006081
      0.86770     -5.00282      8.28987        -0.007269     -0.002029      0.008894
      2.06840      0.25192      3.40389        -0.020042      0.002796      0.000781
      4.91619      1.88271      6.47782        -0.008274      0.000520     -0.001579
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56329890 eV

  ML energy  without entropy=     -320.56329890  ML energy(sigma->0) =     -320.56329890

      MLFF:  cpu time      0.0159: real time      0.0162
     LOOP+:  cpu time      0.0159: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.49112524 E(eV): -.32056330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      878  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44137   -12.82628   -14.48290     1.13982    -1.32489    -0.55988
  in kB     -26.76618   -25.54133   -28.84022     2.26976    -2.63829    -1.11490
  external pressure =      -27.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.05 kB
  Total+kin.   -26.766     -25.541     -28.840       2.270      -2.638      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11313      0.25477      6.51341        -0.015376     -0.000574     -0.002522
      0.36399     -4.04697      4.77698         0.022837      0.010987      0.003384
      1.24558     -2.96211      4.73311         0.089343     -0.048204     -0.006702
      0.68018     -2.01368      4.88002         0.045644      0.005613     -0.012364
     -2.23031      3.95571      8.64224         0.028638     -0.031669      0.000193
      1.96269     -3.01876      5.57060         0.016908     -0.019903      0.002527
     -5.04208     -1.69259      9.73283        -0.003398      0.012326      0.001166
     -4.22078     -3.35650      7.83560        -0.006155      0.002024      0.009916
     -3.35000     -0.84723      7.87267        -0.002683      0.000712     -0.003192
     -1.76978      0.13366      9.79315        -0.008650      0.003820     -0.000525
     -1.74594      1.36918      2.43189        -0.010037      0.002983      0.008664
     -1.73974      1.14728      7.36304        -0.003122      0.003753      0.000644
     -0.96018      1.82308      4.90080         0.019323     -0.016395      0.001541
     -0.80869      3.52071      6.93066        -0.001983     -0.000193     -0.008032
     -0.74831     -1.33050      7.78288        -0.000765      0.005533      0.002643
     -0.52804     -1.04062     11.88975        -0.002024      0.003571     -0.004662
     -4.38310      1.99960      9.66575        -0.016739      0.056486      0.002065
      0.71770     -3.49423      7.68046        -0.012226     -0.002618      0.004798
      0.83451      5.58325      6.67622        -0.001798      0.000123      0.001764
      0.78770      1.13521      2.95617         0.000948      0.008088     -0.023252
      0.89033     -1.85128      9.81652         0.003734      0.004504     -0.002749
      0.88019      1.44976      6.83189         0.000515      0.002170      0.024090
      1.43477     -4.94575      9.80246         0.004722      0.000043      0.001889
      1.91938     -1.17935      7.47718        -0.001760     -0.007628     -0.010168
      1.88124     -0.36305      4.87245        -0.056769      0.002001     -0.000262
     -2.07314      1.07708     12.21278        -0.006480      0.001955     -0.000481
     -5.85785     -1.31120      7.23982        -0.004108     -0.000169      0.000248
     -1.77289      5.90064      7.24174         0.001132     -0.001476      0.007299
     -0.58939     -5.68742      8.18279        -0.001765     -0.010204      0.024988
      3.68778      0.91256      6.68555        -0.006050     -0.002900     -0.015061
      4.54727      3.40827      6.97743        -0.008683      0.001089     -0.005463
     -4.61857     -1.81523      8.16572        -0.007268      0.006410      0.002395
     -1.88036     -0.24230      8.20060        -0.007111      0.003902     -0.001327
     -1.87236     -0.30152     11.36625        -0.006782      0.003714     -0.001329
     -0.67997      5.05004      6.40018        -0.004157      0.006533     -0.001067
     -0.59047      1.94961      6.49154         0.006332     -0.007468      0.004198
     -0.54489      1.96638      3.33265         0.000098     -0.002452     -0.003098
      0.72732     -1.93088      8.20646        -0.004063     -0.000195     -0.004179
      0.76055     -1.92924     11.42410        -0.004584      0.002379     -0.006083
      0.86768     -5.00282      8.28990        -0.007271     -0.002020      0.008936
      2.06834      0.25193      3.40389        -0.020095      0.002835      0.000776
      4.91617      1.88271      6.47782        -0.008272      0.000516     -0.001607
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56355931 eV

  ML energy  without entropy=     -320.56355931  ML energy(sigma->0) =     -320.56355931

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.49317732 E(eV): -.32056356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      879  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44246   -12.82784   -14.48364     1.13803    -1.32467    -0.55982
  in kB     -26.76835   -25.54445   -28.84169     2.26619    -2.63785    -1.11478
  external pressure =      -27.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.05 kB
  Total+kin.   -26.768     -25.544     -28.842       2.266      -2.638      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11309      0.25476      6.51340        -0.015429     -0.000558     -0.002540
      0.36415     -4.04689      4.77700         0.022835      0.011105      0.003420
      1.24618     -2.96243      4.73307         0.089618     -0.048386     -0.006732
      0.68141     -2.01353      4.87969         0.045849      0.005643     -0.012402
     -2.22954      3.95487      8.64225         0.028713     -0.031817      0.000192
      1.96315     -3.01929      5.57067         0.016962     -0.020006      0.002526
     -5.04210     -1.69253      9.73284        -0.003400      0.012278      0.001172
     -4.22081     -3.35649      7.83566        -0.006162      0.002022      0.009890
     -3.35001     -0.84723      7.87265        -0.002696      0.000714     -0.003181
     -1.76983      0.13368      9.79315        -0.008656      0.003827     -0.000531
     -1.74599      1.36920      2.43193        -0.010068      0.002971      0.008693
     -1.73976      1.14730      7.36304        -0.003110      0.003730      0.000618
     -0.96008      1.82299      4.90081         0.019343     -0.016359      0.001538
     -0.80870      3.52071      6.93062        -0.002025     -0.000197     -0.007977
     -0.74832     -1.33047      7.78289        -0.000770      0.005523      0.002650
     -0.52805     -1.04060     11.88972        -0.002028      0.003577     -0.004668
     -4.38318      1.99988      9.66576        -0.016848      0.056752      0.002118
      0.71764     -3.49424      7.68048        -0.012229     -0.002621      0.004809
      0.83450      5.58325      6.67623        -0.001793      0.000091      0.001746
      0.78770      1.13525      2.95605         0.000943      0.008115     -0.023279
      0.89035     -1.85126      9.81651         0.003740      0.004508     -0.002749
      0.88020      1.44977      6.83202         0.000525      0.002208      0.024085
      1.43479     -4.94575      9.80247         0.004778      0.000064      0.001892
      1.91937     -1.17939      7.47713        -0.001773     -0.007609     -0.010173
      1.88096     -0.36304      4.87245        -0.056979      0.001991     -0.000271
     -2.07318      1.07709     12.21277        -0.006528      0.001939     -0.000486
     -5.85787     -1.31120      7.23982        -0.004120     -0.000176      0.000258
     -1.77289      5.90063      7.24178         0.001163     -0.001441      0.007305
     -0.58940     -5.68747      8.18292        -0.001781     -0.010200      0.025143
      3.68775      0.91254      6.68547        -0.006062     -0.002915     -0.015176
      4.54723      3.40827      6.97740        -0.008705      0.001081     -0.005473
     -4.61859     -1.81521      8.16572        -0.007278      0.006395      0.002394
     -1.88038     -0.24229      8.20060        -0.007120      0.003890     -0.001334
     -1.87237     -0.30151     11.36624        -0.006800      0.003700     -0.001347
     -0.67998      5.05006      6.40018        -0.004169      0.006514     -0.001054
     -0.59045      1.94959      6.49156         0.006334     -0.007466      0.004188
     -0.54489      1.96637      3.33264         0.000078     -0.002442     -0.003115
      0.72731     -1.93088      8.20645        -0.004064     -0.000192     -0.004178
      0.76054     -1.92924     11.42409        -0.004598      0.002372     -0.006085
      0.86766     -5.00283      8.28992        -0.007273     -0.002010      0.008978
      2.06828      0.25193      3.40389        -0.020148      0.002874      0.000772
      4.91614      1.88271      6.47782        -0.008270      0.000512     -0.001634
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56382086 eV

  ML energy  without entropy=     -320.56382086  ML energy(sigma->0) =     -320.56382086

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.49523159 E(eV): -.32056382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      880  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44355   -12.82940   -14.48438     1.13623    -1.32445    -0.55975
  in kB     -26.77053   -25.54756   -28.84316     2.26261    -2.63741    -1.11465
  external pressure =      -27.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.05 kB
  Total+kin.   -26.770     -25.547     -28.843       2.263      -2.637      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11304      0.25476      6.51339        -0.015483     -0.000541     -0.002557
      0.36430     -4.04682      4.77703         0.022833      0.011224      0.003454
      1.24678     -2.96275      4.73302         0.089895     -0.048569     -0.006762
      0.68263     -2.01338      4.87935         0.046055      0.005673     -0.012440
     -2.22877      3.95402      8.64225         0.028788     -0.031965      0.000191
      1.96360     -3.01983      5.57074         0.017016     -0.020109      0.002525
     -5.04212     -1.69247      9.73285        -0.003401      0.012231      0.001178
     -4.22084     -3.35648      7.83571        -0.006168      0.002019      0.009864
     -3.35003     -0.84723      7.87264        -0.002710      0.000717     -0.003169
     -1.76987      0.13370      9.79314        -0.008662      0.003833     -0.000538
     -1.74604      1.36921      2.43197        -0.010099      0.002958      0.008722
     -1.73977      1.14732      7.36305        -0.003097      0.003707      0.000593
     -0.95998      1.82291      4.90082         0.019362     -0.016324      0.001536
     -0.80871      3.52071      6.93058        -0.002068     -0.000201     -0.007923
     -0.74832     -1.33044      7.78290        -0.000775      0.005512      0.002657
     -0.52806     -1.04058     11.88970        -0.002032      0.003583     -0.004675
     -4.38327      2.00016      9.66577        -0.016957      0.057020      0.002172
      0.71758     -3.49425      7.68051        -0.012232     -0.002624      0.004820
      0.83449      5.58325      6.67624        -0.001789      0.000059      0.001727
      0.78771      1.13529      2.95593         0.000938      0.008141     -0.023307
      0.89037     -1.85123      9.81649         0.003746      0.004511     -0.002748
      0.88020      1.44978      6.83214         0.000536      0.002246      0.024079
      1.43481     -4.94575      9.80248         0.004835      0.000085      0.001894
      1.91936     -1.17943      7.47707        -0.001787     -0.007590     -0.010179
      1.88067     -0.36303      4.87244        -0.057191      0.001981     -0.000281
     -2.07321      1.07710     12.21277        -0.006577      0.001923     -0.000491
     -5.85789     -1.31120      7.23982        -0.004132     -0.000183      0.000268
     -1.77288      5.90063      7.24181         0.001195     -0.001405      0.007311
     -0.58940     -5.68752      8.18304        -0.001797     -0.010196      0.025299
      3.68772      0.91253      6.68539        -0.006074     -0.002930     -0.015290
      4.54718      3.40828      6.97737        -0.008726      0.001073     -0.005482
     -4.61861     -1.81520      8.16573        -0.007289      0.006379      0.002393
     -1.88040     -0.24228      8.20059        -0.007130      0.003878     -0.001341
     -1.87239     -0.30150     11.36624        -0.006818      0.003686     -0.001365
     -0.67999      5.05008      6.40018        -0.004180      0.006494     -0.001041
     -0.59043      1.94956      6.49157         0.006337     -0.007464      0.004178
     -0.54489      1.96636      3.33264         0.000058     -0.002430     -0.003131
      0.72729     -1.93088      8.20644        -0.004066     -0.000189     -0.004177
      0.76053     -1.92923     11.42407        -0.004611      0.002364     -0.006088
      0.86764     -5.00284      8.28995        -0.007275     -0.002001      0.009019
      2.06822      0.25194      3.40389        -0.020201      0.002914      0.000767
      4.91612      1.88271      6.47781        -0.008268      0.000508     -0.001661
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56408356 eV

  ML energy  without entropy=     -320.56408356  ML energy(sigma->0) =     -320.56408356

      MLFF:  cpu time      0.0100: real time      0.0216
     LOOP+:  cpu time      0.0100: real time      0.0216

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.49728806 E(eV): -.32056408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      881  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44465   -12.83097   -14.48513     1.13443    -1.32423    -0.55968
  in kB     -26.77272   -25.55067   -28.84465     2.25902    -2.63698    -1.11451
  external pressure =      -27.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.06 kB
  Total+kin.   -26.773     -25.551     -28.845       2.259      -2.637      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11299      0.25476      6.51339        -0.015537     -0.000525     -0.002575
      0.36445     -4.04675      4.77705         0.022830      0.011343      0.003489
      1.24738     -2.96308      4.73298         0.090172     -0.048753     -0.006793
      0.68386     -2.01323      4.87902         0.046262      0.005703     -0.012478
     -2.22800      3.95316      8.64226         0.028864     -0.032113      0.000190
      1.96405     -3.02036      5.57081         0.017069     -0.020213      0.002524
     -5.04214     -1.69241      9.73285        -0.003403      0.012183      0.001184
     -4.22087     -3.35647      7.83575        -0.006175      0.002017      0.009838
     -3.35004     -0.84722      7.87262        -0.002722      0.000719     -0.003158
     -1.76991      0.13372      9.79314        -0.008667      0.003840     -0.000544
     -1.74609      1.36923      2.43202        -0.010130      0.002946      0.008752
     -1.73979      1.14734      7.36305        -0.003084      0.003683      0.000567
     -0.95989      1.82283      4.90083         0.019382     -0.016289      0.001534
     -0.80872      3.52071      6.93054        -0.002111     -0.000205     -0.007868
     -0.74832     -1.33041      7.78292        -0.000780      0.005502      0.002664
     -0.52807     -1.04056     11.88968        -0.002036      0.003590     -0.004681
     -4.38335      2.00045      9.66578        -0.017066      0.057288      0.002225
      0.71752     -3.49427      7.68053        -0.012235     -0.002626      0.004831
      0.83448      5.58325      6.67625        -0.001784      0.000027      0.001709
      0.78771      1.13533      2.95582         0.000934      0.008168     -0.023334
      0.89038     -1.85121      9.81648         0.003753      0.004514     -0.002748
      0.88020      1.44979      6.83226         0.000547      0.002285      0.024074
      1.43484     -4.94575      9.80249         0.004891      0.000106      0.001897
      1.91935     -1.17947      7.47702        -0.001801     -0.007571     -0.010185
      1.88039     -0.36302      4.87244        -0.057402      0.001972     -0.000290
     -2.07324      1.07711     12.21277        -0.006626      0.001906     -0.000496
     -5.85791     -1.31120      7.23983        -0.004144     -0.000190      0.000277
     -1.77287      5.90062      7.24185         0.001227     -0.001369      0.007317
     -0.58941     -5.68757      8.18317        -0.001813     -0.010192      0.025455
      3.68769      0.91251      6.68532        -0.006085     -0.002945     -0.015404
      4.54714      3.40828      6.97735        -0.008748      0.001065     -0.005492
     -4.61863     -1.81518      8.16574        -0.007299      0.006364      0.002392
     -1.88042     -0.24227      8.20059        -0.007139      0.003865     -0.001348
     -1.87241     -0.30149     11.36624        -0.006836      0.003672     -0.001384
     -0.68001      5.05009      6.40017        -0.004191      0.006475     -0.001028
     -0.59042      1.94954      6.49158         0.006339     -0.007462      0.004167
     -0.54488      1.96635      3.33263         0.000038     -0.002419     -0.003147
      0.72728     -1.93088      8.20642        -0.004068     -0.000186     -0.004177
      0.76051     -1.92922     11.42405        -0.004625      0.002356     -0.006090
      0.86761     -5.00284      8.28997        -0.007278     -0.001991      0.009061
      2.06817      0.25195      3.40390        -0.020255      0.002955      0.000761
      4.91610      1.88271      6.47781        -0.008266      0.000504     -0.001688
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56434741 eV

  ML energy  without entropy=     -320.56434741  ML energy(sigma->0) =     -320.56434741

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.49934673 E(eV): -.32056435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      882  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44576   -12.83253   -14.48587     1.13262    -1.32401    -0.55961
  in kB     -26.77493   -25.55378   -28.84614     2.25542    -2.63654    -1.11437
  external pressure =      -27.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.06 kB
  Total+kin.   -26.775     -25.554     -28.846       2.255      -2.637      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11295      0.25476      6.51338        -0.015591     -0.000508     -0.002591
      0.36461     -4.04667      4.77707         0.022828      0.011462      0.003523
      1.24798     -2.96340      4.73293         0.090450     -0.048937     -0.006824
      0.68509     -2.01308      4.87869         0.046469      0.005733     -0.012517
     -2.22723      3.95231      8.64226         0.028940     -0.032262      0.000189
      1.96451     -3.02090      5.57087         0.017123     -0.020318      0.002522
     -5.04215     -1.69234      9.73286        -0.003405      0.012135      0.001191
     -4.22090     -3.35646      7.83580        -0.006182      0.002015      0.009812
     -3.35005     -0.84722      7.87260        -0.002735      0.000721     -0.003146
     -1.76996      0.13374      9.79314        -0.008673      0.003847     -0.000550
     -1.74615      1.36924      2.43206        -0.010161      0.002934      0.008781
     -1.73980      1.14736      7.36305        -0.003072      0.003660      0.000541
     -0.95979      1.82275      4.90084         0.019402     -0.016254      0.001531
     -0.80873      3.52071      6.93050        -0.002154     -0.000209     -0.007813
     -0.74833     -1.33038      7.78293        -0.000785      0.005492      0.002671
     -0.52808     -1.04055     11.88965        -0.002040      0.003596     -0.004688
     -4.38344      2.00073      9.66580        -0.017176      0.057556      0.002279
      0.71746     -3.49428      7.68056        -0.012238     -0.002629      0.004842
      0.83447      5.58325      6.67625        -0.001779     -0.000004      0.001690
      0.78772      1.13537      2.95570         0.000929      0.008195     -0.023362
      0.89040     -1.85119      9.81647         0.003759      0.004518     -0.002748
      0.88020      1.44980      6.83238         0.000558      0.002323      0.024069
      1.43486     -4.94575      9.80250         0.004947      0.000127      0.001900
      1.91934     -1.17951      7.47697        -0.001815     -0.007552     -0.010190
      1.88010     -0.36301      4.87244        -0.057615      0.001964     -0.000300
     -2.07327      1.07712     12.21277        -0.006675      0.001890     -0.000501
     -5.85793     -1.31120      7.23983        -0.004157     -0.000197      0.000287
     -1.77287      5.90061      7.24189         0.001259     -0.001333      0.007323
     -0.58942     -5.68763      8.18330        -0.001830     -0.010188      0.025611
      3.68766      0.91250      6.68524        -0.006097     -0.002960     -0.015519
      4.54710      3.40829      6.97732        -0.008770      0.001057     -0.005502
     -4.61865     -1.81516      8.16574        -0.007311      0.006349      0.002391
     -1.88044     -0.24226      8.20059        -0.007149      0.003853     -0.001355
     -1.87243     -0.30148     11.36623        -0.006854      0.003657     -0.001402
     -0.68002      5.05011      6.40017        -0.004203      0.006456     -0.001015
     -0.59040      1.94952      6.49159         0.006342     -0.007460      0.004157
     -0.54488      1.96635      3.33262         0.000018     -0.002408     -0.003164
      0.72727     -1.93088      8.20641        -0.004070     -0.000183     -0.004176
      0.76050     -1.92922     11.42403        -0.004638      0.002349     -0.006093
      0.86759     -5.00285      8.29000        -0.007280     -0.001982      0.009103
      2.06811      0.25196      3.40390        -0.020309      0.002995      0.000755
      4.91607      1.88272      6.47780        -0.008264      0.000500     -0.001716
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56461242 eV

  ML energy  without entropy=     -320.56461242  ML energy(sigma->0) =     -320.56461242

      MLFF:  cpu time      0.0101: real time      0.0213
     LOOP+:  cpu time      0.0101: real time      0.0213

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.50140761 E(eV): -.32056461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      883  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44687   -12.83410   -14.48663     1.13081    -1.32379    -0.55954
  in kB     -26.77714   -25.55690   -28.84764     2.25181    -2.63610    -1.11422
  external pressure =      -27.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.06 kB
  Total+kin.   -26.777     -25.557     -28.848       2.252      -2.636      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11290      0.25476      6.51337        -0.015645     -0.000491     -0.002607
      0.36476     -4.04660      4.77710         0.022826      0.011582      0.003557
      1.24858     -2.96373      4.73289         0.090729     -0.049123     -0.006855
      0.68632     -2.01293      4.87836         0.046677      0.005762     -0.012556
     -2.22646      3.95146      8.64227         0.029015     -0.032412      0.000188
      1.96496     -3.02144      5.57094         0.017177     -0.020423      0.002521
     -5.04217     -1.69228      9.73286        -0.003407      0.012087      0.001197
     -4.22093     -3.35645      7.83585        -0.006188      0.002013      0.009786
     -3.35007     -0.84722      7.87259        -0.002747      0.000723     -0.003134
     -1.77000      0.13376      9.79314        -0.008679      0.003854     -0.000556
     -1.74620      1.36926      2.43210        -0.010192      0.002921      0.008811
     -1.73982      1.14738      7.36306        -0.003059      0.003636      0.000515
     -0.95969      1.82266      4.90084         0.019422     -0.016218      0.001529
     -0.80874      3.52071      6.93046        -0.002197     -0.000213     -0.007758
     -0.74833     -1.33036      7.78294        -0.000790      0.005482      0.002678
     -0.52809     -1.04053     11.88963        -0.002044      0.003602     -0.004694
     -4.38352      2.00102      9.66581        -0.017286      0.057826      0.002333
      0.71740     -3.49429      7.68058        -0.012240     -0.002632      0.004853
      0.83446      5.58325      6.67626        -0.001774     -0.000036      0.001672
      0.78772      1.13541      2.95558         0.000925      0.008223     -0.023390
      0.89042     -1.85117      9.81645         0.003765      0.004521     -0.002748
      0.88021      1.44981      6.83250         0.000569      0.002362      0.024064
      1.43488     -4.94575      9.80251         0.005004      0.000148      0.001902
      1.91934     -1.17955      7.47692        -0.001829     -0.007532     -0.010196
      1.87981     -0.36300      4.87244        -0.057827      0.001956     -0.000309
     -2.07331      1.07713     12.21276        -0.006724      0.001873     -0.000506
     -5.85795     -1.31120      7.23983        -0.004169     -0.000203      0.000297
     -1.77286      5.90061      7.24192         0.001290     -0.001298      0.007329
     -0.58943     -5.68768      8.18342        -0.001846     -0.010184      0.025768
      3.68763      0.91248      6.68517        -0.006109     -0.002975     -0.015634
      4.54705      3.40829      6.97729        -0.008792      0.001049     -0.005511
     -4.61868     -1.81514      8.16575        -0.007322      0.006333      0.002391
     -1.88046     -0.24225      8.20058        -0.007159      0.003841     -0.001362
     -1.87245     -0.30147     11.36623        -0.006872      0.003643     -0.001420
     -0.68003      5.05013      6.40017        -0.004215      0.006436     -0.001001
     -0.59038      1.94950      6.49160         0.006345     -0.007458      0.004147
     -0.54488      1.96634      3.33261        -0.000002     -0.002396     -0.003181
      0.72726     -1.93088      8.20640        -0.004072     -0.000180     -0.004175
      0.76049     -1.92921     11.42402        -0.004651      0.002341     -0.006095
      0.86757     -5.00285      8.29003        -0.007282     -0.001973      0.009146
      2.06805      0.25197      3.40390        -0.020363      0.003036      0.000749
      4.91605      1.88272      6.47780        -0.008262      0.000496     -0.001743
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56487861 eV

  ML energy  without entropy=     -320.56487861  ML energy(sigma->0) =     -320.56487861

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0112: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.50347072 E(eV): -.32056488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      884  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44799   -12.83567   -14.48739     1.12899    -1.32357    -0.55946
  in kB     -26.77936   -25.56003   -28.84915     2.24819    -2.63567    -1.11406
  external pressure =      -27.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.06 kB
  Total+kin.   -26.779     -25.560     -28.849       2.248      -2.636      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11286      0.25476      6.51336        -0.015699     -0.000473     -0.002623
      0.36491     -4.04652      4.77712         0.022824      0.011702      0.003591
      1.24918     -2.96405      4.73284         0.091009     -0.049309     -0.006887
      0.68755     -2.01277      4.87803         0.046886      0.005792     -0.012595
     -2.22569      3.95060      8.64227         0.029091     -0.032564      0.000187
      1.96542     -3.02197      5.57101         0.017231     -0.020528      0.002520
     -5.04219     -1.69222      9.73287        -0.003409      0.012039      0.001204
     -4.22096     -3.35644      7.83590        -0.006195      0.002011      0.009761
     -3.35008     -0.84721      7.87257        -0.002759      0.000726     -0.003122
     -1.77004      0.13378      9.79313        -0.008684      0.003860     -0.000562
     -1.74625      1.36927      2.43215        -0.010224      0.002909      0.008840
     -1.73983      1.14740      7.36306        -0.003046      0.003612      0.000489
     -0.95960      1.82258      4.90085         0.019443     -0.016182      0.001526
     -0.80875      3.52071      6.93042        -0.002240     -0.000217     -0.007702
     -0.74833     -1.33033      7.78296        -0.000795      0.005472      0.002685
     -0.52810     -1.04051     11.88961        -0.002048      0.003608     -0.004701
     -4.38361      2.00131      9.66582        -0.017396      0.058096      0.002388
      0.71733     -3.49431      7.68060        -0.012243     -0.002635      0.004864
      0.83445      5.58325      6.67627        -0.001769     -0.000068      0.001653
      0.78773      1.13545      2.95547         0.000920      0.008250     -0.023418
      0.89044     -1.85114      9.81644         0.003772      0.004525     -0.002748
      0.88021      1.44983      6.83262         0.000580      0.002400      0.024059
      1.43491     -4.94575      9.80252         0.005060      0.000169      0.001905
      1.91933     -1.17958      7.47687        -0.001843     -0.007513     -0.010201
      1.87953     -0.36299      4.87244        -0.058040      0.001948     -0.000319
     -2.07334      1.07714     12.21276        -0.006773      0.001857     -0.000511
     -5.85797     -1.31120      7.23983        -0.004181     -0.000210      0.000307
     -1.77286      5.90060      7.24196         0.001322     -0.001262      0.007336
     -0.58944     -5.68773      8.18355        -0.001862     -0.010180      0.025925
      3.68760      0.91247      6.68509        -0.006121     -0.002990     -0.015749
      4.54701      3.40830      6.97726        -0.008814      0.001041     -0.005521
     -4.61870     -1.81512      8.16576        -0.007333      0.006318      0.002390
     -1.88048     -0.24223      8.20058        -0.007169      0.003828     -0.001369
     -1.87247     -0.30146     11.36622        -0.006891      0.003628     -0.001439
     -0.68004      5.05015      6.40017        -0.004227      0.006417     -0.000988
     -0.59036      1.94948      6.49162         0.006348     -0.007456      0.004137
     -0.54488      1.96633      3.33260        -0.000022     -0.002384     -0.003197
      0.72725     -1.93088      8.20639        -0.004074     -0.000177     -0.004175
      0.76047     -1.92920     11.42400        -0.004665      0.002334     -0.006098
      0.86755     -5.00286      8.29005        -0.007285     -0.001964      0.009188
      2.06799      0.25197      3.40390        -0.020417      0.003078      0.000742
      4.91603      1.88272      6.47779        -0.008259      0.000492     -0.001770
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56514597 eV

  ML energy  without entropy=     -320.56514597  ML energy(sigma->0) =     -320.56514597

      MLFF:  cpu time      0.0106: real time      0.0139
     LOOP+:  cpu time      0.0106: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.50553605 E(eV): -.32056515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      885  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44911   -12.83724   -14.48815     1.12717    -1.32335    -0.55937
  in kB     -26.78159   -25.56315   -28.85066     2.24456    -2.63523    -1.11390
  external pressure =      -27.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.07 kB
  Total+kin.   -26.781     -25.563     -28.851       2.244      -2.635      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11281      0.25476      6.51336        -0.015754     -0.000456     -0.002638
      0.36506     -4.04644      4.77714         0.022822      0.011822      0.003624
      1.24978     -2.96437      4.73280         0.091290     -0.049497     -0.006920
      0.68879     -2.01262      4.87769         0.047096      0.005821     -0.012634
     -2.22493      3.94974      8.64228         0.029168     -0.032716      0.000186
      1.96587     -3.02251      5.57108         0.017285     -0.020634      0.002519
     -5.04220     -1.69216      9.73288        -0.003411      0.011991      0.001210
     -4.22099     -3.35643      7.83595        -0.006202      0.002010      0.009735
     -3.35009     -0.84721      7.87256        -0.002772      0.000729     -0.003110
     -1.77009      0.13380      9.79313        -0.008690      0.003867     -0.000569
     -1.74630      1.36929      2.43219        -0.010255      0.002896      0.008870
     -1.73985      1.14741      7.36306        -0.003033      0.003588      0.000462
     -0.95950      1.82250      4.90086         0.019463     -0.016147      0.001524
     -0.80876      3.52071      6.93038        -0.002284     -0.000221     -0.007646
     -0.74834     -1.33030      7.78297        -0.000800      0.005461      0.002692
     -0.52811     -1.04049     11.88958        -0.002052      0.003615     -0.004708
     -4.38369      2.00159      9.66583        -0.017506      0.058368      0.002442
      0.71727     -3.49432      7.68063        -0.012246     -0.002638      0.004875
      0.83444      5.58325      6.67628        -0.001765     -0.000101      0.001635
      0.78773      1.13549      2.95535         0.000915      0.008278     -0.023446
      0.89046     -1.85112      9.81642         0.003778      0.004528     -0.002747
      0.88021      1.44984      6.83274         0.000591      0.002439      0.024054
      1.43493     -4.94575      9.80253         0.005117      0.000190      0.001907
      1.91932     -1.17962      7.47682        -0.001857     -0.007494     -0.010207
      1.87924     -0.36299      4.87244        -0.058254      0.001942     -0.000329
     -2.07337      1.07715     12.21276        -0.006823      0.001840     -0.000516
     -5.85799     -1.31120      7.23983        -0.004194     -0.000216      0.000317
     -1.77285      5.90059      7.24200         0.001354     -0.001226      0.007342
     -0.58945     -5.68778      8.18368        -0.001878     -0.010176      0.026082
      3.68757      0.91245      6.68501        -0.006133     -0.003005     -0.015864
      4.54696      3.40830      6.97724        -0.008835      0.001034     -0.005531
     -4.61872     -1.81510      8.16577        -0.007345      0.006303      0.002390
     -1.88050     -0.24222      8.20057        -0.007179      0.003816     -0.001376
     -1.87249     -0.30145     11.36622        -0.006909      0.003614     -0.001457
     -0.68005      5.05017      6.40016        -0.004239      0.006397     -0.000974
     -0.59034      1.94946      6.49163         0.006350     -0.007454      0.004127
     -0.54488      1.96633      3.33259        -0.000042     -0.002372     -0.003214
      0.72724     -1.93088      8.20638        -0.004076     -0.000174     -0.004174
      0.76046     -1.92920     11.42398        -0.004678      0.002327     -0.006100
      0.86753     -5.00286      8.29008        -0.007287     -0.001955      0.009230
      2.06794      0.25198      3.40390        -0.020471      0.003119      0.000735
      4.91600      1.88272      6.47779        -0.008257      0.000488     -0.001797
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56541451 eV

  ML energy  without entropy=     -320.56541451  ML energy(sigma->0) =     -320.56541451

      MLFF:  cpu time      0.0108: real time      0.0124
     LOOP+:  cpu time      0.0108: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.50760363 E(eV): -.32056541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      886  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45023   -12.83881   -14.48891     1.12534    -1.32314    -0.55929
  in kB     -26.78383   -25.56629   -28.85219     2.24092    -2.63480    -1.11372
  external pressure =      -27.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.07 kB
  Total+kin.   -26.784     -25.566     -28.852       2.241      -2.635      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11276      0.25475      6.51335        -0.015809     -0.000439     -0.002653
      0.36521     -4.04637      4.77717         0.022820      0.011943      0.003657
      1.25038     -2.96470      4.73275         0.091572     -0.049685     -0.006953
      0.69003     -2.01247      4.87736         0.047307      0.005850     -0.012673
     -2.22416      3.94888      8.64228         0.029244     -0.032869      0.000185
      1.96633     -3.02306      5.57114         0.017339     -0.020741      0.002518
     -5.04222     -1.69210      9.73288        -0.003413      0.011942      0.001217
     -4.22102     -3.35642      7.83600        -0.006209      0.002008      0.009709
     -3.35011     -0.84721      7.87254        -0.002784      0.000732     -0.003098
     -1.77013      0.13382      9.79313        -0.008696      0.003874     -0.000575
     -1.74635      1.36930      2.43223        -0.010286      0.002884      0.008900
     -1.73986      1.14743      7.36306        -0.003021      0.003564      0.000436
     -0.95940      1.82242      4.90087         0.019484     -0.016111      0.001522
     -0.80877      3.52070      6.93035        -0.002328     -0.000226     -0.007590
     -0.74834     -1.33028      7.78298        -0.000806      0.005451      0.002699
     -0.52812     -1.04048     11.88956        -0.002057      0.003621     -0.004714
     -4.38378      2.00188      9.66584        -0.017617      0.058640      0.002497
      0.71721     -3.49433      7.68065        -0.012249     -0.002641      0.004886
      0.83443      5.58325      6.67629        -0.001760     -0.000133      0.001616
      0.78773      1.13554      2.95524         0.000911      0.008306     -0.023475
      0.89048     -1.85110      9.81641         0.003785      0.004532     -0.002747
      0.88022      1.44985      6.83286         0.000602      0.002479      0.024050
      1.43496     -4.94575      9.80254         0.005173      0.000210      0.001910
      1.91931     -1.17966      7.47677        -0.001871     -0.007475     -0.010213
      1.87895     -0.36298      4.87244        -0.058468      0.001935     -0.000338
     -2.07341      1.07716     12.21276        -0.006872      0.001824     -0.000522
     -5.85801     -1.31121      7.23983        -0.004206     -0.000223      0.000327
     -1.77284      5.90059      7.24203         0.001385     -0.001190      0.007348
     -0.58946     -5.68783      8.18381        -0.001895     -0.010173      0.026239
      3.68754      0.91244      6.68493        -0.006146     -0.003019     -0.015979
      4.54692      3.40831      6.97721        -0.008857      0.001026     -0.005541
     -4.61874     -1.81509      8.16577        -0.007357      0.006287      0.002389
     -1.88052     -0.24221      8.20057        -0.007189      0.003804     -0.001383
     -1.87251     -0.30144     11.36622        -0.006927      0.003599     -0.001475
     -0.68006      5.05019      6.40016        -0.004251      0.006377     -0.000960
     -0.59033      1.94944      6.49164         0.006353     -0.007451      0.004117
     -0.54488      1.96632      3.33258        -0.000062     -0.002360     -0.003231
      0.72722     -1.93088      8.20637        -0.004079     -0.000171     -0.004174
      0.76045     -1.92919     11.42397        -0.004691      0.002319     -0.006103
      0.86751     -5.00287      8.29010        -0.007289     -0.001946      0.009272
      2.06788      0.25199      3.40391        -0.020526      0.003161      0.000727
      4.91598      1.88272      6.47778        -0.008255      0.000484     -0.001824
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56568425 eV

  ML energy  without entropy=     -320.56568425  ML energy(sigma->0) =     -320.56568425

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.50967345 E(eV): -.32056568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      887  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45136   -12.84038   -14.48968     1.12351    -1.32292    -0.55920
  in kB     -26.78608   -25.56942   -28.85372     2.23727    -2.63436    -1.11354
  external pressure =      -27.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.07 kB
  Total+kin.   -26.786     -25.569     -28.854       2.237      -2.634      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11272      0.25475      6.51334        -0.015864     -0.000421     -0.002668
      0.36536     -4.04629      4.77719         0.022819      0.012064      0.003690
      1.25098     -2.96502      4.73271         0.091855     -0.049875     -0.006986
      0.69127     -2.01232      4.87703         0.047518      0.005879     -0.012713
     -2.22339      3.94802      8.64229         0.029320     -0.033022      0.000184
      1.96678     -3.02360      5.57121         0.017393     -0.020848      0.002517
     -5.04224     -1.69204      9.73289        -0.003415      0.011894      0.001224
     -4.22105     -3.35641      7.83605        -0.006216      0.002007      0.009683
     -3.35012     -0.84720      7.87253        -0.002796      0.000735     -0.003086
     -1.77017      0.13383      9.79312        -0.008701      0.003881     -0.000581
     -1.74640      1.36932      2.43228        -0.010317      0.002871      0.008930
     -1.73988      1.14745      7.36307        -0.003008      0.003540      0.000410
     -0.95931      1.82234      4.90087         0.019505     -0.016075      0.001519
     -0.80879      3.52070      6.93031        -0.002372     -0.000230     -0.007533
     -0.74835     -1.33025      7.78300        -0.000811      0.005440      0.002706
     -0.52813     -1.04046     11.88954        -0.002061      0.003627     -0.004721
     -4.38387      2.00217      9.66585        -0.017727      0.058913      0.002551
      0.71715     -3.49435      7.68068        -0.012252     -0.002644      0.004897
      0.83443      5.58325      6.67630        -0.001756     -0.000165      0.001598
      0.78774      1.13558      2.95512         0.000906      0.008335     -0.023504
      0.89050     -1.85108      9.81640         0.003791      0.004535     -0.002747
      0.88022      1.44986      6.83298         0.000613      0.002518      0.024046
      1.43498     -4.94575      9.80255         0.005230      0.000231      0.001913
      1.91930     -1.17970      7.47672        -0.001886     -0.007456     -0.010218
      1.87866     -0.36297      4.87243        -0.058682      0.001929     -0.000348
     -2.07344      1.07717     12.21275        -0.006922      0.001807     -0.000527
     -5.85803     -1.31121      7.23983        -0.004219     -0.000229      0.000337
     -1.77284      5.90058      7.24207         0.001417     -0.001154      0.007355
     -0.58947     -5.68788      8.18394        -0.001911     -0.010169      0.026396
      3.68751      0.91242      6.68485        -0.006158     -0.003034     -0.016094
      4.54688      3.40831      6.97718        -0.008879      0.001018     -0.005551
     -4.61876     -1.81507      8.16578        -0.007369      0.006272      0.002389
     -1.88054     -0.24220      8.20057        -0.007199      0.003791     -0.001390
     -1.87253     -0.30143     11.36621        -0.006946      0.003585     -0.001494
     -0.68008      5.05020      6.40016        -0.004263      0.006357     -0.000946
     -0.59031      1.94942      6.49165         0.006356     -0.007449      0.004106
     -0.54488      1.96631      3.33257        -0.000082     -0.002347     -0.003248
      0.72721     -1.93088      8.20635        -0.004081     -0.000168     -0.004173
      0.76043     -1.92918     11.42395        -0.004705      0.002312     -0.006106
      0.86749     -5.00288      8.29013        -0.007292     -0.001937      0.009315
      2.06782      0.25200      3.40391        -0.020581      0.003204      0.000719
      4.91596      1.88272      6.47778        -0.008253      0.000480     -0.001851
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56595519 eV

  ML energy  without entropy=     -320.56595519  ML energy(sigma->0) =     -320.56595519

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.51174554 E(eV): -.32056596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      888  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45250   -12.84196   -14.49046     1.12167    -1.32270    -0.55910
  in kB     -26.78834   -25.57256   -28.85526     2.23362    -2.63393    -1.11336
  external pressure =      -27.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.07 kB
  Total+kin.   -26.788     -25.572     -28.855       2.234      -2.634      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11267      0.25475      6.51333        -0.015919     -0.000403     -0.002682
      0.36551     -4.04621      4.77721         0.022817      0.012185      0.003723
      1.25158     -2.96535      4.73266         0.092138     -0.050065     -0.007020
      0.69251     -2.01216      4.87670         0.047730      0.005908     -0.012753
     -2.22262      3.94716      8.64229         0.029397     -0.033177      0.000182
      1.96724     -3.02414      5.57127         0.017447     -0.020956      0.002516
     -5.04225     -1.69199      9.73289        -0.003417      0.011845      0.001230
     -4.22108     -3.35640      7.83610        -0.006223      0.002005      0.009657
     -3.35013     -0.84720      7.87251        -0.002808      0.000738     -0.003074
     -1.77021      0.13385      9.79312        -0.008707      0.003888     -0.000587
     -1.74645      1.36933      2.43232        -0.010349      0.002859      0.008960
     -1.73989      1.14747      7.36307        -0.002995      0.003516      0.000383
     -0.95921      1.82226      4.90088         0.019526     -0.016039      0.001517
     -0.80880      3.52070      6.93027        -0.002416     -0.000234     -0.007477
     -0.74835     -1.33022      7.78301        -0.000817      0.005430      0.002714
     -0.52814     -1.04044     11.88951        -0.002065      0.003633     -0.004727
     -4.38395      2.00246      9.66586        -0.017838      0.059186      0.002606
      0.71709     -3.49436      7.68070        -0.012255     -0.002647      0.004909
      0.83442      5.58325      6.67630        -0.001751     -0.000197      0.001579
      0.78774      1.13562      2.95500         0.000902      0.008363     -0.023533
      0.89052     -1.85105      9.81638         0.003798      0.004539     -0.002747
      0.88022      1.44987      6.83310         0.000624      0.002557      0.024042
      1.43501     -4.94575      9.80256         0.005286      0.000251      0.001916
      1.91929     -1.17973      7.47667        -0.001900     -0.007437     -0.010224
      1.87838     -0.36296      4.87243        -0.058897      0.001924     -0.000358
     -2.07347      1.07718     12.21275        -0.006971      0.001791     -0.000532
     -5.85805     -1.31121      7.23984        -0.004231     -0.000236      0.000347
     -1.77283      5.90057      7.24211         0.001449     -0.001119      0.007362
     -0.58948     -5.68793      8.18407        -0.001927     -0.010165      0.026554
      3.68748      0.91241      6.68478        -0.006170     -0.003049     -0.016210
      4.54683      3.40832      6.97715        -0.008900      0.001010     -0.005561
     -4.61878     -1.81505      8.16579        -0.007381      0.006257      0.002389
     -1.88056     -0.24219      8.20056        -0.007210      0.003779     -0.001397
     -1.87255     -0.30142     11.36621        -0.006965      0.003570     -0.001512
     -0.68009      5.05022      6.40015        -0.004276      0.006337     -0.000932
     -0.59029      1.94939      6.49166         0.006359     -0.007447      0.004096
     -0.54488      1.96631      3.33256        -0.000102     -0.002335     -0.003265
      0.72720     -1.93088      8.20634        -0.004083     -0.000165     -0.004173
      0.76042     -1.92918     11.42393        -0.004718      0.002305     -0.006108
      0.86747     -5.00288      8.29015        -0.007294     -0.001928      0.009357
      2.06776      0.25201      3.40391        -0.020636      0.003246      0.000710
      4.91593      1.88272      6.47777        -0.008250      0.000476     -0.001878
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56622733 eV

  ML energy  without entropy=     -320.56622733  ML energy(sigma->0) =     -320.56622733

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.51381990 E(eV): -.32056623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      889  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45364   -12.84354   -14.49124     1.11983    -1.32248    -0.55901
  in kB     -26.79061   -25.57570   -28.85681     2.22995    -2.63350    -1.11316
  external pressure =      -27.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.07 kB
  Total+kin.   -26.790     -25.576     -28.857       2.230      -2.633      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11263      0.25475      6.51333        -0.015974     -0.000385     -0.002695
      0.36566     -4.04613      4.77724         0.022816      0.012306      0.003755
      1.25218     -2.96568      4.73261         0.092423     -0.050257     -0.007054
      0.69375     -2.01201      4.87636         0.047942      0.005936     -0.012793
     -2.22185      3.94630      8.64230         0.029474     -0.033333      0.000181
      1.96769     -3.02469      5.57134         0.017501     -0.021064      0.002515
     -5.04227     -1.69193      9.73290        -0.003419      0.011797      0.001237
     -4.22111     -3.35639      7.83614        -0.006230      0.002004      0.009631
     -3.35015     -0.84719      7.87250        -0.002820      0.000741     -0.003062
     -1.77026      0.13387      9.79312        -0.008713      0.003895     -0.000593
     -1.74650      1.36935      2.43237        -0.010380      0.002846      0.008990
     -1.73991      1.14748      7.36307        -0.002982      0.003492      0.000357
     -0.95912      1.82218      4.90089         0.019547     -0.016002      0.001514
     -0.80881      3.52070      6.93023        -0.002461     -0.000238     -0.007419
     -0.74835     -1.33020      7.78302        -0.000822      0.005419      0.002721
     -0.52815     -1.04042     11.88949        -0.002070      0.003639     -0.004734
     -4.38404      2.00275      9.66588        -0.017950      0.059461      0.002662
      0.71703     -3.49437      7.68072        -0.012258     -0.002650      0.004920
      0.83441      5.58325      6.67631        -0.001747     -0.000230      0.001561
      0.78775      1.13566      2.95489         0.000897      0.008392     -0.023562
      0.89053     -1.85103      9.81637         0.003804      0.004543     -0.002747
      0.88022      1.44989      6.83321         0.000635      0.002597      0.024038
      1.43504     -4.94575      9.80257         0.005343      0.000272      0.001918
      1.91928     -1.17977      7.47662        -0.001914     -0.007418     -0.010230
      1.87809     -0.36295      4.87243        -0.059112      0.001919     -0.000368
     -2.07351      1.07719     12.21275        -0.007021      0.001774     -0.000537
     -5.85807     -1.31121      7.23984        -0.004244     -0.000242      0.000358
     -1.77282      5.90057      7.24214         0.001480     -0.001083      0.007369
     -0.58949     -5.68798      8.18419        -0.001944     -0.010162      0.026712
      3.68745      0.91239      6.68470        -0.006182     -0.003064     -0.016325
      4.54679      3.40832      6.97713        -0.008922      0.001002     -0.005570
     -4.61880     -1.81503      8.16579        -0.007393      0.006242      0.002389
     -1.88058     -0.24218      8.20056        -0.007220      0.003766     -0.001404
     -1.87257     -0.30141     11.36620        -0.006983      0.003555     -0.001531
     -0.68010      5.05024      6.40015        -0.004288      0.006317     -0.000917
     -0.59027      1.94937      6.49167         0.006362     -0.007445      0.004086
     -0.54489      1.96630      3.33255        -0.000123     -0.002322     -0.003283
      0.72719     -1.93088      8.20633        -0.004086     -0.000163     -0.004172
      0.76041     -1.92917     11.42391        -0.004731      0.002297     -0.006111
      0.86745     -5.00289      8.29018        -0.007297     -0.001919      0.009400
      2.06770      0.25202      3.40391        -0.020691      0.003289      0.000701
      4.91591      1.88273      6.47777        -0.008248      0.000472     -0.001905
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56650069 eV

  ML energy  without entropy=     -320.56650069  ML energy(sigma->0) =     -320.56650069

      MLFF:  cpu time      0.0101: real time      0.0149
     LOOP+:  cpu time      0.0101: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.51589653 E(eV): -.32056650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      890  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45478   -12.84511   -14.49202     1.11798    -1.32227    -0.55890
  in kB     -26.79289   -25.57884   -28.85837     2.22627    -2.63307    -1.11296
  external pressure =      -27.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.08 kB
  Total+kin.   -26.793     -25.579     -28.858       2.226      -2.633      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11258      0.25475      6.51332        -0.016030     -0.000367     -0.002708
      0.36581     -4.04605      4.77726         0.022814      0.012428      0.003787
      1.25278     -2.96600      4.73257         0.092709     -0.050449     -0.007088
      0.69499     -2.01185      4.87603         0.048156      0.005965     -0.012834
     -2.22109      3.94543      8.64230         0.029551     -0.033489      0.000179
      1.96815     -3.02523      5.57141         0.017555     -0.021173      0.002514
     -5.04229     -1.69187      9.73291        -0.003422      0.011748      0.001244
     -4.22114     -3.35638      7.83619        -0.006237      0.002003      0.009605
     -3.35016     -0.84719      7.87248        -0.002833      0.000744     -0.003049
     -1.77030      0.13389      9.79312        -0.008719      0.003902     -0.000599
     -1.74655      1.36936      2.43241        -0.010411      0.002833      0.009020
     -1.73992      1.14750      7.36307        -0.002969      0.003468      0.000330
     -0.95902      1.82210      4.90090         0.019568     -0.015966      0.001512
     -0.80882      3.52070      6.93020        -0.002506     -0.000242     -0.007362
     -0.74836     -1.33017      7.78304        -0.000828      0.005409      0.002729
     -0.52816     -1.04040     11.88947        -0.002074      0.003645     -0.004741
     -4.38413      2.00304      9.66589        -0.018061      0.059736      0.002717
      0.71697     -3.49438      7.68075        -0.012260     -0.002653      0.004932
      0.83440      5.58325      6.67632        -0.001743     -0.000262      0.001542
      0.78775      1.13570      2.95477         0.000893      0.008421     -0.023591
      0.89055     -1.85101      9.81636         0.003811      0.004547     -0.002747
      0.88023      1.44990      6.83333         0.000646      0.002637      0.024034
      1.43506     -4.94574      9.80258         0.005399      0.000292      0.001921
      1.91927     -1.17981      7.47657        -0.001928     -0.007398     -0.010236
      1.87780     -0.36294      4.87243        -0.059327      0.001915     -0.000378
     -2.07354      1.07720     12.21275        -0.007071      0.001757     -0.000543
     -5.85809     -1.31121      7.23984        -0.004256     -0.000248      0.000368
     -1.77282      5.90056      7.24218         0.001512     -0.001047      0.007375
     -0.58950     -5.68803      8.18432        -0.001960     -0.010158      0.026870
      3.68742      0.91238      6.68462        -0.006195     -0.003079     -0.016441
      4.54675      3.40833      6.97710        -0.008943      0.000995     -0.005580
     -4.61882     -1.81502      8.16580        -0.007406      0.006227      0.002389
     -1.88060     -0.24217      8.20056        -0.007231      0.003754     -0.001410
     -1.87259     -0.30140     11.36620        -0.007002      0.003540     -0.001549
     -0.68011      5.05026      6.40015        -0.004301      0.006297     -0.000903
     -0.59026      1.94935      6.49169         0.006364     -0.007443      0.004076
     -0.54489      1.96629      3.33255        -0.000143     -0.002309     -0.003300
      0.72718     -1.93088      8.20632        -0.004088     -0.000160     -0.004172
      0.76039     -1.92916     11.42390        -0.004744      0.002290     -0.006114
      0.86743     -5.00289      8.29021        -0.007299     -0.001910      0.009442
      2.06765      0.25203      3.40391        -0.020747      0.003333      0.000691
      4.91589      1.88273      6.47776        -0.008246      0.000468     -0.001932
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56677527 eV

  ML energy  without entropy=     -320.56677527  ML energy(sigma->0) =     -320.56677527

      MLFF:  cpu time      0.0100: real time      0.0142
     LOOP+:  cpu time      0.0100: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.51797545 E(eV): -.32056678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      891  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45593   -12.84669   -14.49280     1.11613    -1.32205    -0.55880
  in kB     -26.79518   -25.58199   -28.85993     2.22259    -2.63263    -1.11275
  external pressure =      -27.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.08 kB
  Total+kin.   -26.795     -25.582     -28.860       2.223      -2.633      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11253      0.25475      6.51331        -0.016085     -0.000349     -0.002721
      0.36596     -4.04597      4.77729         0.022813      0.012551      0.003819
      1.25338     -2.96633      4.73252         0.092995     -0.050643     -0.007123
      0.69624     -2.01170      4.87570         0.048370      0.005993     -0.012874
     -2.22032      3.94456      8.64231         0.029628     -0.033646      0.000178
      1.96860     -3.02578      5.57147         0.017609     -0.021282      0.002512
     -5.04230     -1.69181      9.73291        -0.003424      0.011699      0.001251
     -4.22117     -3.35637      7.83624        -0.006244      0.002002      0.009580
     -3.35018     -0.84719      7.87247        -0.002845      0.000747     -0.003037
     -1.77034      0.13391      9.79311        -0.008724      0.003909     -0.000606
     -1.74660      1.36937      2.43245        -0.010443      0.002821      0.009050
     -1.73994      1.14752      7.36307        -0.002956      0.003444      0.000303
     -0.95893      1.82203      4.90090         0.019590     -0.015929      0.001509
     -0.80883      3.52070      6.93016        -0.002550     -0.000246     -0.007304
     -0.74836     -1.33014      7.78305        -0.000833      0.005398      0.002736
     -0.52817     -1.04039     11.88944        -0.002079      0.003650     -0.004747
     -4.38421      2.00333      9.66590        -0.018173      0.060012      0.002772
      0.71691     -3.49440      7.68077        -0.012263     -0.002656      0.004943
      0.83439      5.58325      6.67633        -0.001738     -0.000294      0.001523
      0.78776      1.13574      2.95466         0.000888      0.008451     -0.023621
      0.89057     -1.85099      9.81634         0.003818      0.004551     -0.002747
      0.88023      1.44991      6.83345         0.000657      0.002677      0.024030
      1.43509     -4.94574      9.80259         0.005456      0.000312      0.001924
      1.91926     -1.17984      7.47652        -0.001942     -0.007379     -0.010241
      1.87751     -0.36293      4.87243        -0.059543      0.001911     -0.000388
     -2.07358      1.07721     12.21274        -0.007121      0.001740     -0.000548
     -5.85811     -1.31121      7.23984        -0.004269     -0.000254      0.000378
     -1.77281      5.90056      7.24221         0.001543     -0.001011      0.007382
     -0.58951     -5.68808      8.18445        -0.001976     -0.010155      0.027029
      3.68739      0.91236      6.68454        -0.006207     -0.003093     -0.016557
      4.54670      3.40833      6.97707        -0.008965      0.000987     -0.005590
     -4.61884     -1.81500      8.16581        -0.007418      0.006213      0.002389
     -1.88062     -0.24216      8.20055        -0.007241      0.003741     -0.001417
     -1.87261     -0.30139     11.36620        -0.007021      0.003525     -0.001568
     -0.68012      5.05028      6.40015        -0.004314      0.006277     -0.000888
     -0.59024      1.94933      6.49170         0.006367     -0.007441      0.004066
     -0.54489      1.96629      3.33254        -0.000163     -0.002296     -0.003317
      0.72717     -1.93088      8.20631        -0.004091     -0.000157     -0.004172
      0.76038     -1.92916     11.42388        -0.004758      0.002283     -0.006117
      0.86741     -5.00290      8.29023        -0.007302     -0.001901      0.009485
      2.06759      0.25204      3.40392        -0.020802      0.003376      0.000681
      4.91586      1.88273      6.47776        -0.008243      0.000463     -0.001959
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56705108 eV

  ML energy  without entropy=     -320.56705108  ML energy(sigma->0) =     -320.56705108

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.52005667 E(eV): -.32056705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      892  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45708   -12.84828   -14.49359     1.11428    -1.32183    -0.55869
  in kB     -26.79748   -25.58514   -28.86151     2.21890    -2.63220    -1.11254
  external pressure =      -27.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.08 kB
  Total+kin.   -26.797     -25.585     -28.861       2.219      -2.632      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11249      0.25475      6.51330        -0.016141     -0.000330     -0.002733
      0.36611     -4.04589      4.77731         0.022811      0.012673      0.003851
      1.25398     -2.96666      4.73248         0.093283     -0.050838     -0.007158
      0.69749     -2.01155      4.87536         0.048585      0.006021     -0.012915
     -2.21955      3.94370      8.64231         0.029705     -0.033803      0.000177
      1.96906     -3.02633      5.57154         0.017663     -0.021392      0.002511
     -5.04232     -1.69175      9.73292        -0.003427      0.011650      0.001258
     -4.22120     -3.35636      7.83628        -0.006251      0.002001      0.009554
     -3.35019     -0.84718      7.87245        -0.002858      0.000750     -0.003024
     -1.77038      0.13393      9.79311        -0.008730      0.003916     -0.000612
     -1.74665      1.36939      2.43250        -0.010474      0.002808      0.009080
     -1.73995      1.14754      7.36308        -0.002943      0.003419      0.000276
     -0.95883      1.82195      4.90091         0.019611     -0.015892      0.001507
     -0.80884      3.52070      6.93013        -0.002596     -0.000250     -0.007246
     -0.74837     -1.33012      7.78306        -0.000839      0.005388      0.002744
     -0.52818     -1.04037     11.88942        -0.002083      0.003656     -0.004754
     -4.38430      2.00362      9.66592        -0.018284      0.060289      0.002828
      0.71685     -3.49441      7.68080        -0.012266     -0.002660      0.004955
      0.83438      5.58325      6.67633        -0.001734     -0.000327      0.001505
      0.78776      1.13578      2.95454         0.000884      0.008480     -0.023651
      0.89059     -1.85096      9.81633         0.003825      0.004555     -0.002747
      0.88023      1.44992      6.83357         0.000668      0.002717      0.024027
      1.43511     -4.94574      9.80260         0.005513      0.000332      0.001927
      1.91925     -1.17988      7.47647        -0.001957     -0.007360     -0.010247
      1.87722     -0.36292      4.87243        -0.059759      0.001908     -0.000398
     -2.07361      1.07721     12.21274        -0.007170      0.001723     -0.000553
     -5.85814     -1.31121      7.23984        -0.004282     -0.000260      0.000388
     -1.77280      5.90055      7.24225         0.001575     -0.000975      0.007389
     -0.58952     -5.68813      8.18459        -0.001993     -0.010151      0.027188
      3.68736      0.91235      6.68446        -0.006220     -0.003108     -0.016673
      4.54666      3.40834      6.97705        -0.008986      0.000979     -0.005601
     -4.61886     -1.81498      8.16581        -0.007431      0.006198      0.002389
     -1.88064     -0.24215      8.20055        -0.007252      0.003729     -0.001424
     -1.87263     -0.30138     11.36619        -0.007040      0.003510     -0.001587
     -0.68014      5.05029      6.40014        -0.004327      0.006257     -0.000874
     -0.59022      1.94931      6.49171         0.006370     -0.007438      0.004056
     -0.54489      1.96628      3.33253        -0.000183     -0.002282     -0.003335
      0.72716     -1.93088      8.20630        -0.004094     -0.000155     -0.004171
      0.76037     -1.92915     11.42386        -0.004771      0.002276     -0.006120
      0.86739     -5.00290      8.29026        -0.007304     -0.001893      0.009528
      2.06753      0.25205      3.40392        -0.020858      0.003420      0.000671
      4.91584      1.88273      6.47775        -0.008241      0.000459     -0.001986
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56732812 eV

  ML energy  without entropy=     -320.56732812  ML energy(sigma->0) =     -320.56732812

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.52214019 E(eV): -.32056733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      893  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45824   -12.84986   -14.49439     1.11242    -1.32161    -0.55858
  in kB     -26.79978   -25.58829   -28.86309     2.21519    -2.63177    -1.11232
  external pressure =      -27.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.08 kB
  Total+kin.   -26.800     -25.588     -28.863       2.215      -2.632      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11244      0.25475      6.51329        -0.016197     -0.000312     -0.002745
      0.36625     -4.04581      4.77734         0.022810      0.012796      0.003882
      1.25458     -2.96698      4.73243         0.093571     -0.051034     -0.007194
      0.69874     -2.01139      4.87503         0.048800      0.006049     -0.012956
     -2.21879      3.94283      8.64231         0.029783     -0.033961      0.000175
      1.96951     -3.02688      5.57160         0.017717     -0.021502      0.002510
     -5.04234     -1.69170      9.73292        -0.003429      0.011602      0.001266
     -4.22124     -3.35635      7.83633        -0.006258      0.002000      0.009528
     -3.35020     -0.84718      7.87244        -0.002870      0.000753     -0.003012
     -1.77043      0.13395      9.79311        -0.008736      0.003923     -0.000618
     -1.74670      1.36940      2.43254        -0.010506      0.002796      0.009111
     -1.73997      1.14755      7.36308        -0.002930      0.003395      0.000249
     -0.95873      1.82187      4.90092         0.019633     -0.015855      0.001505
     -0.80886      3.52070      6.93009        -0.002641     -0.000254     -0.007188
     -0.74837     -1.33009      7.78308        -0.000845      0.005377      0.002751
     -0.52819     -1.04035     11.88940        -0.002088      0.003662     -0.004761
     -4.38439      2.00391      9.66593        -0.018396      0.060567      0.002884
      0.71679     -3.49442      7.68082        -0.012269     -0.002663      0.004967
      0.83437      5.58325      6.67634        -0.001730     -0.000360      0.001486
      0.78777      1.13582      2.95443         0.000879      0.008510     -0.023681
      0.89061     -1.85094      9.81632         0.003832      0.004559     -0.002746
      0.88024      1.44994      6.83368         0.000680      0.002758      0.024024
      1.43514     -4.94574      9.80261         0.005569      0.000352      0.001930
      1.91924     -1.17991      7.47642        -0.001971     -0.007341     -0.010253
      1.87694     -0.36291      4.87242        -0.059975      0.001905     -0.000409
     -2.07364      1.07722     12.21274        -0.007221      0.001707     -0.000558
     -5.85816     -1.31121      7.23985        -0.004295     -0.000266      0.000399
     -1.77279      5.90055      7.24229         0.001606     -0.000939      0.007397
     -0.58953     -5.68818      8.18472        -0.002009     -0.010148      0.027346
      3.68733      0.91233      6.68438        -0.006232     -0.003123     -0.016789
      4.54662      3.40834      6.97702        -0.009008      0.000971     -0.005611
     -4.61888     -1.81496      8.16582        -0.007443      0.006184      0.002389
     -1.88066     -0.24214      8.20054        -0.007262      0.003716     -0.001431
     -1.87265     -0.30137     11.36619        -0.007059      0.003495     -0.001605
     -0.68015      5.05031      6.40014        -0.004340      0.006236     -0.000859
     -0.59020      1.94929      6.49172         0.006373     -0.007436      0.004046
     -0.54489      1.96627      3.33252        -0.000204     -0.002269     -0.003352
      0.72714     -1.93088      8.20628        -0.004097     -0.000152     -0.004171
      0.76035     -1.92915     11.42385        -0.004784      0.002268     -0.006123
      0.86737     -5.00291      8.29029        -0.007307     -0.001884      0.009571
      2.06747      0.25206      3.40392        -0.020915      0.003465      0.000660
      4.91582      1.88273      6.47775        -0.008239      0.000455     -0.002013
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56760641 eV

  ML energy  without entropy=     -320.56760641  ML energy(sigma->0) =     -320.56760641

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.52422603 E(eV): -.32056761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      894  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45941   -12.85144   -14.49519     1.11056    -1.32140    -0.55846
  in kB     -26.80210   -25.59144   -28.86468     2.21148    -2.63134    -1.11209
  external pressure =      -27.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.09 kB
  Total+kin.   -26.802     -25.591     -28.865       2.211      -2.631      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11239      0.25474      6.51329        -0.016253     -0.000293     -0.002756
      0.36640     -4.04573      4.77736         0.022809      0.012919      0.003913
      1.25519     -2.96731      4.73238         0.093860     -0.051230     -0.007230
      0.69999     -2.01124      4.87470         0.049017      0.006076     -0.012998
     -2.21802      3.94195      8.64232         0.029860     -0.034120      0.000174
      1.96997     -3.02743      5.57167         0.017771     -0.021613      0.002509
     -5.04235     -1.69164      9.73293        -0.003432      0.011552      0.001273
     -4.22127     -3.35634      7.83638        -0.006265      0.001999      0.009502
     -3.35022     -0.84718      7.87242        -0.002883      0.000756     -0.002999
     -1.77047      0.13397      9.79310        -0.008741      0.003930     -0.000624
     -1.74675      1.36941      2.43259        -0.010537      0.002783      0.009141
     -1.73998      1.14757      7.36308        -0.002917      0.003371      0.000222
     -0.95864      1.82179      4.90093         0.019655     -0.015818      0.001502
     -0.80887      3.52070      6.93005        -0.002687     -0.000259     -0.007130
     -0.74837     -1.33006      7.78309        -0.000850      0.005366      0.002759
     -0.52820     -1.04033     11.88937        -0.002092      0.003668     -0.004768
     -4.38448      2.00420      9.66594        -0.018509      0.060846      0.002939
      0.71673     -3.49444      7.68084        -0.012272     -0.002666      0.004979
      0.83437      5.58324      6.67635        -0.001726     -0.000392      0.001467
      0.78777      1.13586      2.95431         0.000875      0.008540     -0.023711
      0.89063     -1.85092      9.81630         0.003839      0.004563     -0.002746
      0.88024      1.44995      6.83380         0.000691      0.002798      0.024021
      1.43517     -4.94574      9.80261         0.005626      0.000372      0.001933
      1.91923     -1.17995      7.47637        -0.001985     -0.007322     -0.010259
      1.87665     -0.36290      4.87242        -0.060192      0.001903     -0.000419
     -2.07368      1.07723     12.21274        -0.007271      0.001690     -0.000564
     -5.85818     -1.31121      7.23985        -0.004308     -0.000272      0.000409
     -1.77279      5.90054      7.24232         0.001638     -0.000903      0.007404
     -0.58953     -5.68823      8.18485        -0.002026     -0.010144      0.027506
      3.68730      0.91232      6.68430        -0.006245     -0.003137     -0.016905
      4.54657      3.40835      6.97699        -0.009029      0.000964     -0.005621
     -4.61890     -1.81495      8.16583        -0.007456      0.006169      0.002389
     -1.88068     -0.24213      8.20054        -0.007273      0.003704     -0.001438
     -1.87267     -0.30136     11.36618        -0.007078      0.003480     -0.001624
     -0.68016      5.05033      6.40014        -0.004353      0.006216     -0.000844
     -0.59018      1.94927      6.49173         0.006376     -0.007434      0.004036
     -0.54489      1.96627      3.33251        -0.000224     -0.002255     -0.003370
      0.72713     -1.93088      8.20627        -0.004100     -0.000149     -0.004171
      0.76034     -1.92914     11.42383        -0.004798      0.002261     -0.006126
      0.86735     -5.00291      8.29031        -0.007310     -0.001875      0.009613
      2.06742      0.25206      3.40392        -0.020971      0.003509      0.000648
      4.91580      1.88273      6.47774        -0.008236      0.000451     -0.002040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56788595 eV

  ML energy  without entropy=     -320.56788595  ML energy(sigma->0) =     -320.56788595

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.52631419 E(eV): -.32056789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      895  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46057   -12.85302   -14.49599     1.10869    -1.32118    -0.55835
  in kB     -26.80443   -25.59459   -28.86627     2.20776    -2.63091    -1.11185
  external pressure =      -27.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.09 kB
  Total+kin.   -26.804     -25.595     -28.866       2.208      -2.631      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11235      0.25474      6.51328        -0.016310     -0.000274     -0.002766
      0.36655     -4.04565      4.77739         0.022808      0.013043      0.003944
      1.25579     -2.96764      4.73234         0.094150     -0.051428     -0.007267
      0.70125     -2.01108      4.87436         0.049234      0.006103     -0.013040
     -2.21725      3.94108      8.64232         0.029938     -0.034280      0.000173
      1.97043     -3.02799      5.57173         0.017826     -0.021725      0.002508
     -5.04237     -1.69158      9.73294        -0.003434      0.011503      0.001280
     -4.22130     -3.35633      7.83642        -0.006272      0.001999      0.009476
     -3.35023     -0.84717      7.87241        -0.002896      0.000758     -0.002987
     -1.77051      0.13399      9.79310        -0.008747      0.003937     -0.000630
     -1.74680      1.36943      2.43263        -0.010569      0.002770      0.009172
     -1.74000      1.14759      7.36308        -0.002904      0.003346      0.000195
     -0.95855      1.82172      4.90093         0.019677     -0.015781      0.001500
     -0.80888      3.52069      6.93002        -0.002732     -0.000263     -0.007071
     -0.74838     -1.33004      7.78310        -0.000856      0.005355      0.002767
     -0.52821     -1.04032     11.88935        -0.002097      0.003673     -0.004774
     -4.38457      2.00449      9.66596        -0.018621      0.061125      0.002995
      0.71667     -3.49445      7.68087        -0.012275     -0.002669      0.004991
      0.83436      5.58324      6.67636        -0.001721     -0.000425      0.001448
      0.78777      1.13590      2.95420         0.000871      0.008570     -0.023741
      0.89065     -1.85090      9.81629         0.003846      0.004567     -0.002746
      0.88024      1.44996      6.83392         0.000702      0.002839      0.024018
      1.43519     -4.94574      9.80262         0.005683      0.000392      0.001936
      1.91922     -1.17998      7.47632        -0.002000     -0.007303     -0.010264
      1.87636     -0.36289      4.87242        -0.060409      0.001901     -0.000429
     -2.07371      1.07724     12.21273        -0.007321      0.001673     -0.000569
     -5.85820     -1.31122      7.23985        -0.004321     -0.000277      0.000420
     -1.77278      5.90054      7.24236         0.001669     -0.000867      0.007411
     -0.58954     -5.68828      8.18498        -0.002043     -0.010141      0.027665
      3.68727      0.91230      6.68422        -0.006257     -0.003152     -0.017021
      4.54653      3.40835      6.97696        -0.009051      0.000956     -0.005631
     -4.61892     -1.81493      8.16583        -0.007469      0.006155      0.002390
     -1.88070     -0.24212      8.20054        -0.007284      0.003691     -0.001444
     -1.87269     -0.30135     11.36618        -0.007097      0.003465     -0.001643
     -0.68017      5.05034      6.40014        -0.004366      0.006195     -0.000829
     -0.59017      1.94925      6.49174         0.006379     -0.007432      0.004026
     -0.54489      1.96626      3.33250        -0.000244     -0.002241     -0.003388
      0.72712     -1.93089      8.20626        -0.004103     -0.000147     -0.004170
      0.76033     -1.92913     11.42381        -0.004811      0.002254     -0.006129
      0.86733     -5.00292      8.29034        -0.007312     -0.001867      0.009656
      2.06736      0.25207      3.40392        -0.021027      0.003554      0.000636
      4.91577      1.88273      6.47774        -0.008234      0.000447     -0.002067
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56816674 eV

  ML energy  without entropy=     -320.56816674  ML energy(sigma->0) =     -320.56816674

      MLFF:  cpu time      0.0100: real time      0.0167
     LOOP+:  cpu time      0.0100: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.52840468 E(eV): -.32056817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      896  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46173   -12.85458   -14.49671     1.10684    -1.32091    -0.55819
  in kB     -26.80673   -25.59768   -28.86771     2.20407    -2.63037    -1.11153
  external pressure =      -27.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.09 kB
  Total+kin.   -26.807     -25.598     -28.868       2.204      -2.630      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11230      0.25474      6.51327        -0.016366     -0.000255     -0.002777
      0.36669     -4.04557      4.77741         0.022807      0.013167      0.003975
      1.25639     -2.96797      4.73229         0.094441     -0.051627     -0.007304
      0.70251     -2.01092      4.87403         0.049451      0.006131     -0.013082
     -2.21649      3.94021      8.64233         0.030016     -0.034440      0.000171
      1.97088     -3.02854      5.57180         0.017880     -0.021837      0.002507
     -5.04239     -1.69153      9.73294        -0.003437      0.011454      0.001288
     -4.22133     -3.35632      7.83647        -0.006279      0.001998      0.009450
     -3.35025     -0.84717      7.87239        -0.002909      0.000761     -0.002974
     -1.77055      0.13401      9.79310        -0.008753      0.003944     -0.000636
     -1.74685      1.36944      2.43267        -0.010600      0.002758      0.009203
     -1.74001      1.14760      7.36308        -0.002891      0.003321      0.000168
     -0.95845      1.82164      4.90094         0.019700     -0.015744      0.001497
     -0.80889      3.52069      6.92999        -0.002778     -0.000267     -0.007011
     -0.74838     -1.33001      7.78312        -0.000862      0.005344      0.002775
     -0.52822     -1.04030     11.88933        -0.002101      0.003679     -0.004781
     -4.38466      2.00478      9.66597        -0.018728      0.061413      0.003064
      0.71662     -3.49446      7.68089        -0.012277     -0.002673      0.005003
      0.83435      5.58324      6.67636        -0.001717     -0.000458      0.001430
      0.78778      1.13595      2.95409         0.000866      0.008601     -0.023772
      0.89066     -1.85088      9.81628         0.003853      0.004571     -0.002746
      0.88025      1.44998      6.83403         0.000713      0.002880      0.024015
      1.43522     -4.94574      9.80263         0.005739      0.000412      0.001938
      1.91922     -1.18002      7.47627        -0.002014     -0.007284     -0.010270
      1.87607     -0.36288      4.87242        -0.060627      0.001900     -0.000440
     -2.07375      1.07725     12.21273        -0.007371      0.001656     -0.000575
     -5.85822     -1.31122      7.23985        -0.004334     -0.000283      0.000430
     -1.77277      5.90053      7.24239         0.001701     -0.000831      0.007418
     -0.58955     -5.68832      8.18511        -0.002059     -0.010138      0.027825
      3.68724      0.91229      6.68414        -0.006270     -0.003167     -0.017137
      4.54649      3.40836      6.97694        -0.009072      0.000948     -0.005641
     -4.61894     -1.81491      8.16584        -0.007482      0.006141      0.002390
     -1.88072     -0.24211      8.20053        -0.007294      0.003679     -0.001451
     -1.87271     -0.30134     11.36617        -0.007116      0.003449     -0.001662
     -0.68018      5.05036      6.40013        -0.004380      0.006175     -0.000813
     -0.59015      1.94923      6.49175         0.006382     -0.007430      0.004016
     -0.54489      1.96626      3.33249        -0.000265     -0.002227     -0.003406
      0.72711     -1.93089      8.20625        -0.004111     -0.000152     -0.004183
      0.76032     -1.92913     11.42380        -0.004824      0.002247     -0.006132
      0.86731     -5.00292      8.29036        -0.007315     -0.001858      0.009699
      2.06730      0.25208      3.40393        -0.021084      0.003600      0.000623
      4.91575      1.88273      6.47773        -0.008231      0.000442     -0.002094
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56844880 eV

  ML energy  without entropy=     -320.56844880  ML energy(sigma->0) =     -320.56844880

      MLFF:  cpu time      0.0101: real time      0.0142
     LOOP+:  cpu time      0.0101: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.53049751 E(eV): -.32056845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      897  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46290   -12.85616   -14.49752     1.10496    -1.32070    -0.55806
  in kB     -26.80907   -25.60084   -28.86933     2.20034    -2.62994    -1.11128
  external pressure =      -27.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.09 kB
  Total+kin.   -26.809     -25.601     -28.869       2.200      -2.630      -1.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11226      0.25474      6.51326        -0.016423     -0.000236     -0.002786
      0.36684     -4.04548      4.77744         0.022808      0.013293      0.004006
      1.25699     -2.96830      4.73225         0.094733     -0.051827     -0.007341
      0.70377     -2.01077      4.87370         0.049670      0.006157     -0.013124
     -2.21572      3.93933      8.64233         0.030094     -0.034601      0.000170
      1.97134     -3.02910      5.57186         0.017934     -0.021949      0.002505
     -5.04240     -1.69147      9.73295        -0.003440      0.011405      0.001295
     -4.22136     -3.35631      7.83651        -0.006287      0.001997      0.009424
     -3.35026     -0.84717      7.87238        -0.002921      0.000764     -0.002961
     -1.77060      0.13402      9.79309        -0.008759      0.003952     -0.000643
     -1.74691      1.36945      2.43272        -0.010632      0.002745      0.009233
     -1.74002      1.14762      7.36308        -0.002878      0.003297      0.000141
     -0.95836      1.82157      4.90095         0.019722     -0.015706      0.001495
     -0.80891      3.52069      6.92995        -0.002824     -0.000272     -0.006952
     -0.74839     -1.32999      7.78313        -0.000868      0.005334      0.002783
     -0.52823     -1.04028     11.88930        -0.002106      0.003685     -0.004788
     -4.38475      2.00508      9.66599        -0.018843      0.061693      0.003120
      0.71656     -3.49447      7.68092        -0.012280     -0.002676      0.005015
      0.83434      5.58324      6.67637        -0.001713     -0.000491      0.001411
      0.78778      1.13599      2.95397         0.000862      0.008631     -0.023803
      0.89068     -1.85085      9.81626         0.003860      0.004575     -0.002747
      0.88025      1.44999      6.83415         0.000725      0.002921      0.024013
      1.43525     -4.94573      9.80264         0.005796      0.000432      0.001941
      1.91921     -1.18005      7.47622        -0.002029     -0.007265     -0.010276
      1.87578     -0.36287      4.87242        -0.060844      0.001899     -0.000450
     -2.07378      1.07726     12.21273        -0.007422      0.001639     -0.000580
     -5.85824     -1.31122      7.23985        -0.004347     -0.000289      0.000441
     -1.77276      5.90053      7.24243         0.001732     -0.000795      0.007426
     -0.58956     -5.68837      8.18524        -0.002076     -0.010134      0.027984
      3.68721      0.91227      6.68405        -0.006283     -0.003181     -0.017254
      4.54644      3.40836      6.97691        -0.009094      0.000940     -0.005651
     -4.61896     -1.81490      8.16584        -0.007495      0.006126      0.002391
     -1.88074     -0.24210      8.20053        -0.007305      0.003666     -0.001458
     -1.87272     -0.30133     11.36617        -0.007135      0.003434     -0.001680
     -0.68020      5.05038      6.40013        -0.004394      0.006154     -0.000798
     -0.59013      1.94921      6.49176         0.006385     -0.007427      0.004006
     -0.54489      1.96625      3.33248        -0.000285     -0.002212     -0.003424
      0.72710     -1.93089      8.20624        -0.004114     -0.000150     -0.004182
      0.76030     -1.92912     11.42378        -0.004838      0.002240     -0.006135
      0.86729     -5.00293      8.29039        -0.007318     -0.001850      0.009743
      2.06725      0.25209      3.40393        -0.021141      0.003645      0.000610
      4.91573      1.88274      6.47772        -0.008229      0.000438     -0.002121
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56873214 eV

  ML energy  without entropy=     -320.56873214  ML energy(sigma->0) =     -320.56873214

      MLFF:  cpu time      0.0101: real time      0.0180
     LOOP+:  cpu time      0.0101: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.53259270 E(eV): -.32056873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      898  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46408   -12.85774   -14.49833     1.10308    -1.32048    -0.55793
  in kB     -26.81141   -25.60399   -28.87095     2.19659    -2.62951    -1.11103
  external pressure =      -27.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.10 kB
  Total+kin.   -26.811     -25.604     -28.871       2.197      -2.630      -1.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11221      0.25474      6.51326        -0.016480     -0.000217     -0.002795
      0.36698     -4.04540      4.77746         0.022808      0.013419      0.004036
      1.25759     -2.96862      4.73220         0.095026     -0.052028     -0.007379
      0.70503     -2.01061      4.87336         0.049889      0.006184     -0.013166
     -2.21496      3.93845      8.64234         0.030173     -0.034762      0.000168
      1.97179     -3.02965      5.57192         0.017988     -0.022062      0.002504
     -5.04242     -1.69142      9.73295        -0.003442      0.011355      0.001303
     -4.22139     -3.35630      7.83656        -0.006294      0.001997      0.009399
     -3.35027     -0.84716      7.87236        -0.002934      0.000767     -0.002948
     -1.77064      0.13404      9.79309        -0.008764      0.003959     -0.000649
     -1.74696      1.36947      2.43276        -0.010663      0.002732      0.009264
     -1.74004      1.14763      7.36308        -0.002865      0.003272      0.000114
     -0.95826      1.82149      4.90095         0.019745     -0.015669      0.001492
     -0.80892      3.52069      6.92992        -0.002871     -0.000276     -0.006892
     -0.74839     -1.32996      7.78314        -0.000874      0.005323      0.002790
     -0.52824     -1.04026     11.88928        -0.002111      0.003690     -0.004795
     -4.38484      2.00537      9.66600        -0.018957      0.061973      0.003176
      0.71650     -3.49449      7.68094        -0.012283     -0.002680      0.005027
      0.83433      5.58324      6.67638        -0.001709     -0.000524      0.001392
      0.78779      1.13603      2.95386         0.000858      0.008662     -0.023834
      0.89070     -1.85083      9.81625         0.003867      0.004580     -0.002747
      0.88025      1.45000      6.83426         0.000736      0.002962      0.024011
      1.43527     -4.94573      9.80265         0.005853      0.000451      0.001944
      1.91920     -1.18009      7.47617        -0.002043     -0.007246     -0.010281
      1.87549     -0.36286      4.87241        -0.061063      0.001899     -0.000461
     -2.07382      1.07726     12.21273        -0.007472      0.001622     -0.000585
     -5.85826     -1.31122      7.23985        -0.004360     -0.000294      0.000451
     -1.77275      5.90053      7.24246         0.001764     -0.000759      0.007433
     -0.58957     -5.68842      8.18538        -0.002093     -0.010131      0.028144
      3.68718      0.91226      6.68397        -0.006295     -0.003196     -0.017370
      4.54640      3.40837      6.97688        -0.009115      0.000932     -0.005662
     -4.61898     -1.81488      8.16585        -0.007509      0.006112      0.002391
     -1.88076     -0.24209      8.20052        -0.007316      0.003654     -0.001464
     -1.87274     -0.30132     11.36616        -0.007154      0.003418     -0.001699
     -0.68021      5.05040      6.40013        -0.004407      0.006133     -0.000782
     -0.59011      1.94919      6.49178         0.006388     -0.007425      0.003997
     -0.54489      1.96624      3.33247        -0.000305     -0.002198     -0.003442
      0.72709     -1.93089      8.20623        -0.004117     -0.000147     -0.004181
      0.76029     -1.92911     11.42376        -0.004851      0.002233     -0.006138
      0.86727     -5.00293      8.29042        -0.007321     -0.001842      0.009786
      2.06719      0.25210      3.40393        -0.021198      0.003691      0.000597
      4.91571      1.88274      6.47772        -0.008227      0.000434     -0.002148
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56901676 eV

  ML energy  without entropy=     -320.56901676  ML energy(sigma->0) =     -320.56901676

      MLFF:  cpu time      0.0103: real time      0.0143
     LOOP+:  cpu time      0.0103: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.53469024 E(eV): -.32056902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      899  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46527   -12.85933   -14.49915     1.10119    -1.32026    -0.55780
  in kB     -26.81377   -25.60715   -28.87258     2.19283    -2.62908    -1.11076
  external pressure =      -27.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.10 kB
  Total+kin.   -26.814     -25.607     -28.873       2.193      -2.629      -1.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11216      0.25474      6.51325        -0.016537     -0.000198     -0.002804
      0.36713     -4.04531      4.77749         0.022808      0.013544      0.004067
      1.25819     -2.96895      4.73215         0.095320     -0.052229     -0.007417
      0.70629     -2.01045      4.87303         0.050109      0.006211     -0.013209
     -2.21419      3.93757      8.64234         0.030251     -0.034925      0.000167
      1.97225     -3.03021      5.57199         0.018043     -0.022175      0.002503
     -5.04244     -1.69136      9.73296        -0.003445      0.011306      0.001311
     -4.22142     -3.35629      7.83660        -0.006301      0.001996      0.009373
     -3.35029     -0.84716      7.87235        -0.002947      0.000769     -0.002936
     -1.77068      0.13406      9.79309        -0.008770      0.003966     -0.000655
     -1.74701      1.36948      2.43281        -0.010695      0.002719      0.009295
     -1.74005      1.14765      7.36308        -0.002852      0.003247      0.000086
     -0.95817      1.82142      4.90096         0.019768     -0.015631      0.001490
     -0.80893      3.52069      6.92988        -0.002917     -0.000280     -0.006832
     -0.74839     -1.32993      7.78316        -0.000880      0.005312      0.002798
     -0.52825     -1.04024     11.88926        -0.002116      0.003696     -0.004802
     -4.38492      2.00566      9.66601        -0.019071      0.062254      0.003233
      0.71644     -3.49450      7.68096        -0.012286     -0.002684      0.005039
      0.83432      5.58323      6.67638        -0.001705     -0.000557      0.001373
      0.78779      1.13607      2.95374         0.000853      0.008693     -0.023865
      0.89072     -1.85081      9.81624         0.003874      0.004584     -0.002748
      0.88026      1.45002      6.83438         0.000748      0.003004      0.024009
      1.43530     -4.94573      9.80266         0.005910      0.000471      0.001947
      1.91919     -1.18012      7.47612        -0.002058     -0.007227     -0.010287
      1.87520     -0.36285      4.87241        -0.061281      0.001900     -0.000472
     -2.07385      1.07727     12.21272        -0.007523      0.001605     -0.000591
     -5.85828     -1.31122      7.23986        -0.004373     -0.000300      0.000462
     -1.77275      5.90052      7.24250         0.001795     -0.000723      0.007441
     -0.58958     -5.68847      8.18551        -0.002109     -0.010128      0.028305
      3.68715      0.91224      6.68389        -0.006308     -0.003210     -0.017487
      4.54636      3.40837      6.97686        -0.009136      0.000925     -0.005672
     -4.61900     -1.81486      8.16586        -0.007522      0.006098      0.002392
     -1.88078     -0.24208      8.20052        -0.007328      0.003641     -0.001471
     -1.87276     -0.30131     11.36616        -0.007174      0.003403     -0.001718
     -0.68022      5.05041      6.40013        -0.004421      0.006112     -0.000767
     -0.59010      1.94917      6.49179         0.006391     -0.007423      0.003987
     -0.54489      1.96624      3.33246        -0.000326     -0.002183     -0.003460
      0.72708     -1.93089      8.20622        -0.004120     -0.000144     -0.004180
      0.76028     -1.92911     11.42375        -0.004864      0.002226     -0.006142
      0.86725     -5.00294      8.29044        -0.007324     -0.001833      0.009829
      2.06713      0.25211      3.40393        -0.021256      0.003737      0.000583
      4.91568      1.88274      6.47771        -0.008224      0.000429     -0.002175
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56930266 eV

  ML energy  without entropy=     -320.56930266  ML energy(sigma->0) =     -320.56930266

      MLFF:  cpu time      0.0102: real time      0.0201
     LOOP+:  cpu time      0.0102: real time      0.0201

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.53679014 E(eV): -.32056930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      900  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46645   -12.86091   -14.49997     1.09930    -1.32005    -0.55766
  in kB     -26.81614   -25.61031   -28.87421     2.18907    -2.62865    -1.11049
  external pressure =      -27.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.10 kB
  Total+kin.   -26.816     -25.610     -28.874       2.189      -2.629      -1.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11212      0.25474      6.51324        -0.016594     -0.000178     -0.002812
      0.36727     -4.04523      4.77751         0.022807      0.013669      0.004097
      1.25879     -2.96928      4.73211         0.095615     -0.052432     -0.007456
      0.70755     -2.01030      4.87270         0.050329      0.006237     -0.013252
     -2.21343      3.93669      8.64235         0.030330     -0.035088      0.000165
      1.97271     -3.03077      5.57205         0.018097     -0.022289      0.002502
     -5.04245     -1.69131      9.73297        -0.003448      0.011256      0.001318
     -4.22145     -3.35628      7.83665        -0.006309      0.001996      0.009347
     -3.35030     -0.84715      7.87234        -0.002960      0.000772     -0.002923
     -1.77072      0.13408      9.79309        -0.008776      0.003974     -0.000661
     -1.74706      1.36949      2.43285        -0.010727      0.002706      0.009326
     -1.74007      1.14766      7.36308        -0.002839      0.003222      0.000059
     -0.95807      1.82134      4.90097         0.019791     -0.015593      0.001488
     -0.80895      3.52069      6.92985        -0.002964     -0.000285     -0.006772
     -0.74840     -1.32991      7.78317        -0.000886      0.005301      0.002806
     -0.52826     -1.04023     11.88924        -0.002121      0.003701     -0.004809
     -4.38502      2.00596      9.66603        -0.019185      0.062538      0.003289
      0.71638     -3.49451      7.68099        -0.012289     -0.002687      0.005051
      0.83432      5.58323      6.67639        -0.001702     -0.000590      0.001354
      0.78780      1.13611      2.95363         0.000849      0.008725     -0.023896
      0.89074     -1.85079      9.81622         0.003881      0.004588     -0.002748
      0.88026      1.45003      6.83449         0.000759      0.003045      0.024007
      1.43533     -4.94573      9.80267         0.005966      0.000490      0.001950
      1.91918     -1.18016      7.47607        -0.002072     -0.007208     -0.010293
      1.87491     -0.36285      4.87241        -0.061499      0.001901     -0.000482
     -2.07389      1.07728     12.21272        -0.007574      0.001588     -0.000596
     -5.85830     -1.31122      7.23986        -0.004386     -0.000305      0.000473
     -1.77274      5.90052      7.24254         0.001826     -0.000687      0.007449
     -0.58959     -5.68852      8.18564        -0.002126     -0.010125      0.028465
      3.68712      0.91223      6.68381        -0.006321     -0.003225     -0.017604
      4.54631      3.40838      6.97683        -0.009157      0.000917     -0.005682
     -4.61902     -1.81485      8.16586        -0.007536      0.006084      0.002393
     -1.88080     -0.24207      8.20052        -0.007339      0.003628     -0.001478
     -1.87278     -0.30130     11.36616        -0.007193      0.003387     -0.001737
     -0.68023      5.05043      6.40013        -0.004435      0.006091     -0.000751
     -0.59008      1.94915      6.49180         0.006394     -0.007420      0.003977
     -0.54489      1.96623      3.33245        -0.000347     -0.002168     -0.003478
      0.72707     -1.93089      8.20620        -0.004123     -0.000141     -0.004179
      0.76026     -1.92910     11.42373        -0.004877      0.002219     -0.006145
      0.86723     -5.00294      8.29047        -0.007326     -0.001825      0.009872
      2.06707      0.25212      3.40393        -0.021313      0.003784      0.000568
      4.91566      1.88274      6.47771        -0.008222      0.000425     -0.002201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56958986 eV

  ML energy  without entropy=     -320.56958986  ML energy(sigma->0) =     -320.56958986

      MLFF:  cpu time      0.0103: real time      0.0144
     LOOP+:  cpu time      0.0103: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.53889242 E(eV): -.32056959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      901  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46765   -12.86250   -14.50080     1.09740    -1.31983    -0.55752
  in kB     -26.81851   -25.61347   -28.87585     2.18529    -2.62822    -1.11021
  external pressure =      -27.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.10 kB
  Total+kin.   -26.818     -25.613     -28.876       2.185      -2.628      -1.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11207      0.25474      6.51323        -0.016651     -0.000159     -0.002820
      0.36742     -4.04514      4.77754         0.022806      0.013794      0.004127
      1.25940     -2.96961      4.73206         0.095911     -0.052636     -0.007495
      0.70882     -2.01014      4.87236         0.050551      0.006263     -0.013295
     -2.21266      3.93581      8.64235         0.030409     -0.035252      0.000164
      1.97316     -3.03133      5.57211         0.018152     -0.022403      0.002501
     -5.04247     -1.69126      9.73297        -0.003451      0.011206      0.001326
     -4.22148     -3.35627      7.83669        -0.006316      0.001995      0.009321
     -3.35031     -0.84715      7.87232        -0.002973      0.000775     -0.002910
     -1.77076      0.13410      9.79308        -0.008782      0.003981     -0.000667
     -1.74711      1.36951      2.43289        -0.010758      0.002694      0.009357
     -1.74008      1.14768      7.36308        -0.002826      0.003197      0.000031
     -0.95798      1.82127      4.90098         0.019814     -0.015555      0.001485
     -0.80896      3.52069      6.92982        -0.003011     -0.000289     -0.006711
     -0.74840     -1.32988      7.78318        -0.000893      0.005290      0.002814
     -0.52827     -1.04021     11.88921        -0.002125      0.003706     -0.004815
     -4.38511      2.00625      9.66604        -0.019298      0.062822      0.003346
      0.71632     -3.49453      7.68101        -0.012292     -0.002691      0.005063
      0.83431      5.58323      6.67640        -0.001698     -0.000623      0.001335
      0.78780      1.13615      2.95352         0.000845      0.008756     -0.023928
      0.89076     -1.85077      9.81621         0.003888      0.004593     -0.002749
      0.88026      1.45005      6.83460         0.000770      0.003087      0.024005
      1.43536     -4.94573      9.80268         0.006023      0.000510      0.001953
      1.91917     -1.18019      7.47602        -0.002087     -0.007189     -0.010299
      1.87462     -0.36284      4.87241        -0.061718      0.001902     -0.000493
     -2.07393      1.07729     12.21272        -0.007624      0.001571     -0.000602
     -5.85832     -1.31122      7.23986        -0.004399     -0.000310      0.000483
     -1.77273      5.90051      7.24257         0.001858     -0.000651      0.007456
     -0.58960     -5.68857      8.18578        -0.002143     -0.010122      0.028626
      3.68709      0.91221      6.68372        -0.006334     -0.003240     -0.017721
      4.54627      3.40838      6.97680        -0.009179      0.000909     -0.005692
     -4.61904     -1.81483      8.16587        -0.007549      0.006071      0.002394
     -1.88082     -0.24206      8.20051        -0.007350      0.003616     -0.001484
     -1.87280     -0.30129     11.36615        -0.007213      0.003372     -0.001756
     -0.68024      5.05045      6.40012        -0.004449      0.006070     -0.000735
     -0.59006      1.94913      6.49181         0.006397     -0.007418      0.003967
     -0.54489      1.96623      3.33244        -0.000367     -0.002153     -0.003496
      0.72705     -1.93089      8.20619        -0.004126     -0.000138     -0.004178
      0.76025     -1.92910     11.42371        -0.004891      0.002212     -0.006149
      0.86721     -5.00295      8.29050        -0.007329     -0.001817      0.009916
      2.06702      0.25213      3.40393        -0.021371      0.003831      0.000553
      4.91564      1.88274      6.47770        -0.008219      0.000421     -0.002228
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.56987836 eV

  ML energy  without entropy=     -320.56987836  ML energy(sigma->0) =     -320.56987836

      MLFF:  cpu time      0.0102: real time      0.0180
     LOOP+:  cpu time      0.0102: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.54099709 E(eV): -.32056988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      902  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46884   -12.86409   -14.50162     1.09550    -1.31961    -0.55738
  in kB     -26.82089   -25.61663   -28.87750     2.18151    -2.62778    -1.10993
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.10 kB
  Total+kin.   -26.821     -25.617     -28.877       2.181      -2.628      -1.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11202      0.25474      6.51322        -0.016709     -0.000139     -0.002827
      0.36756     -4.04506      4.77756         0.022805      0.013919      0.004156
      1.26000     -2.96994      4.73201         0.096208     -0.052840     -0.007534
      0.71009     -2.00998      4.87203         0.050773      0.006289     -0.013338
     -2.21190      3.93492      8.64235         0.030488     -0.035416      0.000162
      1.97362     -3.03189      5.57218         0.018206     -0.022518      0.002499
     -5.04249     -1.69120      9.73298        -0.003454      0.011156      0.001334
     -4.22151     -3.35626      7.83674        -0.006324      0.001995      0.009295
     -3.35033     -0.84715      7.87231        -0.002986      0.000778     -0.002896
     -1.77080      0.13412      9.79308        -0.008788      0.003989     -0.000673
     -1.74716      1.36952      2.43294        -0.010790      0.002681      0.009389
     -1.74009      1.14770      7.36308        -0.002813      0.003172      0.000003
     -0.95789      1.82119      4.90098         0.019837     -0.015517      0.001483
     -0.80898      3.52069      6.92979        -0.003058     -0.000293     -0.006650
     -0.74841     -1.32986      7.78320        -0.000899      0.005279      0.002822
     -0.52828     -1.04019     11.88919        -0.002130      0.003712     -0.004822
     -4.38520      2.00655      9.66606        -0.019412      0.063108      0.003402
      0.71626     -3.49454      7.68104        -0.012295     -0.002695      0.005076
      0.83430      5.58323      6.67640        -0.001694     -0.000656      0.001316
      0.78780      1.13619      2.95341         0.000841      0.008788     -0.023959
      0.89077     -1.85075      9.81620         0.003896      0.004597     -0.002749
      0.88027      1.45006      6.83472         0.000782      0.003129      0.024003
      1.43539     -4.94572      9.80269         0.006080      0.000529      0.001956
      1.91916     -1.18023      7.47598        -0.002102     -0.007170     -0.010305
      1.87433     -0.36283      4.87240        -0.061937      0.001905     -0.000504
     -2.07396      1.07729     12.21271        -0.007675      0.001553     -0.000608
     -5.85834     -1.31123      7.23986        -0.004413     -0.000315      0.000494
     -1.77272      5.90051      7.24261         0.001889     -0.000615      0.007464
     -0.58961     -5.68861      8.18591        -0.002160     -0.010119      0.028787
      3.68706      0.91220      6.68364        -0.006347     -0.003254     -0.017838
      4.54623      3.40838      6.97678        -0.009200      0.000902     -0.005703
     -4.61907     -1.81481      8.16588        -0.007563      0.006057      0.002395
     -1.88084     -0.24205      8.20051        -0.007361      0.003603     -0.001491
     -1.87282     -0.30128     11.36615        -0.007232      0.003356     -0.001775
     -0.68026      5.05046      6.40012        -0.004464      0.006049     -0.000719
     -0.59005      1.94911      6.49182         0.006400     -0.007416      0.003957
     -0.54489      1.96622      3.33243        -0.000388     -0.002137     -0.003515
      0.72704     -1.93089      8.20618        -0.004129     -0.000135     -0.004177
      0.76024     -1.92909     11.42370        -0.004904      0.002205     -0.006153
      0.86719     -5.00295      8.29052        -0.007332     -0.001809      0.009959
      2.06696      0.25214      3.40394        -0.021429      0.003878      0.000538
      4.91562      1.88274      6.47769        -0.008217      0.000416     -0.002255
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57016817 eV

  ML energy  without entropy=     -320.57016817  ML energy(sigma->0) =     -320.57016817

      MLFF:  cpu time      0.0106: real time      0.0143
     LOOP+:  cpu time      0.0106: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.54310415 E(eV): -.32057017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      903  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47004   -12.86568   -14.50246     1.09360    -1.31940    -0.55723
  in kB     -26.82329   -25.61979   -28.87915     2.17772    -2.62735    -1.10964
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.11 kB
  Total+kin.   -26.823     -25.620     -28.879       2.178      -2.627      -1.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11198      0.25474      6.51322        -0.016766     -0.000119     -0.002834
      0.36771     -4.04497      4.77759         0.022805      0.014046      0.004186
      1.26060     -2.97027      4.73196         0.096505     -0.053046     -0.007574
      0.71136     -2.00983      4.87169         0.050995      0.006315     -0.013382
     -2.21113      3.93404      8.64236         0.030567     -0.035582      0.000161
      1.97407     -3.03246      5.57224         0.018261     -0.022633      0.002498
     -5.04250     -1.69115      9.73299        -0.003457      0.011106      0.001342
     -4.22154     -3.35625      7.83678        -0.006331      0.001995      0.009269
     -3.35034     -0.84714      7.87229        -0.002999      0.000780     -0.002883
     -1.77085      0.13414      9.79308        -0.008794      0.003996     -0.000680
     -1.74721      1.36953      2.43298        -0.010822      0.002668      0.009420
     -1.74011      1.14771      7.36309        -0.002800      0.003147     -0.000024
     -0.95779      1.82112      4.90099         0.019860     -0.015478      0.001480
     -0.80899      3.52068      6.92976        -0.003106     -0.000298     -0.006589
     -0.74841     -1.32983      7.78321        -0.000905      0.005267      0.002830
     -0.52829     -1.04017     11.88917        -0.002135      0.003717     -0.004829
     -4.38529      2.00685      9.66608        -0.019526      0.063393      0.003459
      0.71621     -3.49455      7.68106        -0.012298     -0.002698      0.005088
      0.83429      5.58322      6.67641        -0.001690     -0.000689      0.001297
      0.78781      1.13623      2.95329         0.000836      0.008820     -0.023991
      0.89079     -1.85072      9.81619         0.003903      0.004602     -0.002749
      0.88027      1.45008      6.83483         0.000793      0.003171      0.024002
      1.43541     -4.94572      9.80270         0.006137      0.000548      0.001960
      1.91915     -1.18026      7.47593        -0.002116     -0.007151     -0.010310
      1.87403     -0.36282      4.87240        -0.062157      0.001907     -0.000515
     -2.07400      1.07730     12.21271        -0.007726      0.001536     -0.000613
     -5.85836     -1.31123      7.23987        -0.004426     -0.000320      0.000505
     -1.77271      5.90051      7.24264         0.001920     -0.000579      0.007472
     -0.58962     -5.68866      8.18605        -0.002177     -0.010116      0.028948
      3.68703      0.91218      6.68356        -0.006360     -0.003269     -0.017955
      4.54618      3.40839      6.97675        -0.009221      0.000894     -0.005713
     -4.61909     -1.81480      8.16588        -0.007577      0.006043      0.002396
     -1.88086     -0.24204      8.20050        -0.007373      0.003591     -0.001497
     -1.87284     -0.30127     11.36614        -0.007252      0.003340     -0.001794
     -0.68027      5.05048      6.40012        -0.004478      0.006028     -0.000703
     -0.59003      1.94909      6.49183         0.006403     -0.007413      0.003947
     -0.54489      1.96621      3.33243        -0.000408     -0.002122     -0.003533
      0.72703     -1.93089      8.20617        -0.004132     -0.000133     -0.004176
      0.76022     -1.92908     11.42368        -0.004917      0.002198     -0.006156
      0.86717     -5.00296      8.29055        -0.007335     -0.001801      0.010003
      2.06690      0.25215      3.40394        -0.021487      0.003926      0.000522
      4.91559      1.88274      6.47769        -0.008214      0.000412     -0.002282
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57045929 eV

  ML energy  without entropy=     -320.57045929  ML energy(sigma->0) =     -320.57045929

      MLFF:  cpu time      0.0113: real time      0.0121
     LOOP+:  cpu time      0.0113: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.54521360 E(eV): -.32057046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      904  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47125   -12.86727   -14.50329     1.09169    -1.31918    -0.55708
  in kB     -26.82569   -25.62296   -28.88082     2.17391    -2.62692    -1.10934
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.11 kB
  Total+kin.   -26.826     -25.623     -28.881       2.174      -2.627      -1.109
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11193      0.25474      6.51321        -0.016824     -0.000099     -0.002840
      0.36785     -4.04488      4.77762         0.022805      0.014172      0.004215
      1.26120     -2.97060      4.73192         0.096803     -0.053253     -0.007614
      0.71263     -2.00967      4.87136         0.051219      0.006340     -0.013426
     -2.21037      3.93315      8.64236         0.030646     -0.035748      0.000159
      1.97453     -3.03302      5.57230         0.018315     -0.022749      0.002497
     -5.04252     -1.69110      9.73299        -0.003460      0.011056      0.001350
     -4.22157     -3.35624      7.83683        -0.006339      0.001995      0.009243
     -3.35036     -0.84714      7.87228        -0.003012      0.000783     -0.002870
     -1.77089      0.13416      9.79307        -0.008799      0.004004     -0.000686
     -1.74726      1.36955      2.43303        -0.010854      0.002655      0.009451
     -1.74012      1.14773      7.36309        -0.002787      0.003122     -0.000052
     -0.95770      1.82105      4.90100         0.019884     -0.015440      0.001478
     -0.80900      3.52068      6.92972        -0.003153     -0.000302     -0.006527
     -0.74842     -1.32981      7.78322        -0.000911      0.005256      0.002839
     -0.52830     -1.04016     11.88915        -0.002140      0.003722     -0.004836
     -4.38538      2.00714      9.66609        -0.019641      0.063680      0.003516
      0.71615     -3.49456      7.68108        -0.012300     -0.002702      0.005101
      0.83428      5.58322      6.67642        -0.001687     -0.000722      0.001278
      0.78781      1.13627      2.95318         0.000832      0.008853     -0.024023
      0.89081     -1.85070      9.81617         0.003911      0.004606     -0.002749
      0.88027      1.45009      6.83494         0.000805      0.003213      0.024001
      1.43544     -4.94572      9.80271         0.006194      0.000567      0.001963
      1.91914     -1.18030      7.47588        -0.002131     -0.007132     -0.010316
      1.87374     -0.36281      4.87240        -0.062376      0.001911     -0.000526
     -2.07403      1.07731     12.21271        -0.007777      0.001519     -0.000619
     -5.85838     -1.31123      7.23987        -0.004440     -0.000326      0.000515
     -1.77270      5.90050      7.24268         0.001952     -0.000543      0.007480
     -0.58963     -5.68871      8.18618        -0.002193     -0.010113      0.029109
      3.68700      0.91217      6.68347        -0.006373     -0.003283     -0.018073
      4.54614      3.40839      6.97672        -0.009242      0.000886     -0.005724
     -4.61911     -1.81478      8.16589        -0.007591      0.006029      0.002397
     -1.88088     -0.24203      8.20050        -0.007384      0.003578     -0.001504
     -1.87286     -0.30126     11.36614        -0.007272      0.003324     -0.001813
     -0.68028      5.05049      6.40012        -0.004493      0.006006     -0.000686
     -0.59001      1.94907      6.49184         0.006406     -0.007411      0.003937
     -0.54489      1.96621      3.33242        -0.000429     -0.002106     -0.003552
      0.72702     -1.93089      8.20616        -0.004136     -0.000130     -0.004176
      0.76021     -1.92908     11.42366        -0.004931      0.002191     -0.006160
      0.86715     -5.00296      8.29058        -0.007338     -0.001793      0.010046
      2.06684      0.25216      3.40394        -0.021545      0.003974      0.000505
      4.91557      1.88274      6.47768        -0.008211      0.000407     -0.002309
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57075174 eV

  ML energy  without entropy=     -320.57075174  ML energy(sigma->0) =     -320.57075174

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.54732547 E(eV): -.32057075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      905  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47228   -12.86882   -14.50399     1.08986    -1.31904    -0.55709
  in kB     -26.82773   -25.62604   -28.88221     2.17028    -2.62664    -1.10935
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.11 kB
  Total+kin.   -26.828     -25.626     -28.882       2.170      -2.627      -1.109
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11188      0.25474      6.51320        -0.016882     -0.000079     -0.002846
      0.36799     -4.04480      4.77764         0.022856      0.014324      0.004200
      1.26181     -2.97094      4.73187         0.097103     -0.053462     -0.007655
      0.71391     -2.00951      4.87102         0.051443      0.006365     -0.013470
     -2.20960      3.93226      8.64237         0.030725     -0.035914      0.000158
      1.97499     -3.03359      5.57237         0.018370     -0.022865      0.002496
     -5.04253     -1.69105      9.73300        -0.003463      0.011006      0.001358
     -4.22159     -3.35624      7.83687        -0.006346      0.001994      0.009217
     -3.35037     -0.84714      7.87227        -0.003025      0.000786     -0.002857
     -1.77093      0.13418      9.79307        -0.008805      0.004011     -0.000692
     -1.74731      1.36956      2.43307        -0.010886      0.002642      0.009483
     -1.74013      1.14774      7.36308        -0.002773      0.003096     -0.000080
     -0.95761      1.82097      4.90100         0.019907     -0.015401      0.001476
     -0.80902      3.52068      6.92969        -0.003201     -0.000307     -0.006465
     -0.74842     -1.32978      7.78324        -0.000918      0.005245      0.002847
     -0.52831     -1.04014     11.88912        -0.002145      0.003728     -0.004843
     -4.38547      2.00744      9.66611        -0.019755      0.063967      0.003573
      0.71609     -3.49458      7.68111        -0.012303     -0.002706      0.005113
      0.83428      5.58322      6.67642        -0.001683     -0.000756      0.001259
      0.78782      1.13632      2.95307         0.000777      0.008861     -0.024011
      0.89083     -1.85068      9.81616         0.003918      0.004611     -0.002749
      0.88028      1.45010      6.83506         0.000816      0.003256      0.023999
      1.43547     -4.94572      9.80272         0.006251      0.000586      0.001966
      1.91913     -1.18033      7.47583        -0.002146     -0.007113     -0.010322
      1.87345     -0.36280      4.87240        -0.062596      0.001914     -0.000538
     -2.07407      1.07732     12.21271        -0.007829      0.001502     -0.000624
     -5.85840     -1.31123      7.23987        -0.004453     -0.000331      0.000526
     -1.77269      5.90050      7.24271         0.001983     -0.000506      0.007488
     -0.58964     -5.68876      8.18632        -0.002210     -0.010110      0.029271
      3.68697      0.91215      6.68339        -0.006387     -0.003297     -0.018190
      4.54610      3.40840      6.97669        -0.009263      0.000879     -0.005734
     -4.61913     -1.81477      8.16590        -0.007605      0.006016      0.002398
     -1.88090     -0.24202      8.20050        -0.007396      0.003566     -0.001510
     -1.87288     -0.30125     11.36613        -0.007291      0.003309     -0.001832
     -0.68029      5.05051      6.40012        -0.004507      0.005985     -0.000670
     -0.58999      1.94905      6.49185         0.006409     -0.007408      0.003928
     -0.54490      1.96620      3.33241        -0.000450     -0.002090     -0.003570
      0.72701     -1.93089      8.20615        -0.004140     -0.000128     -0.004175
      0.76020     -1.92907     11.42365        -0.004944      0.002184     -0.006163
      0.86713     -5.00297      8.29060        -0.007341     -0.001785      0.010090
      2.06679      0.25217      3.40394        -0.021604      0.004022      0.000488
      4.91555      1.88275      6.47768        -0.008209      0.000403     -0.002335
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57104552 eV

  ML energy  without entropy=     -320.57104552  ML energy(sigma->0) =     -320.57104552

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.54943976 E(eV): -.32057105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      906  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47349   -12.87041   -14.50483     1.08794    -1.31882    -0.55693
  in kB     -26.83015   -25.62922   -28.88388     2.16644    -2.62621    -1.10904
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.11 kB
  Total+kin.   -26.830     -25.629     -28.884       2.166      -2.626      -1.109
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11184      0.25474      6.51319        -0.016940     -0.000059     -0.002851
      0.36813     -4.04471      4.77767         0.022841      0.014436      0.004230
      1.26241     -2.97127      4.73182         0.097405     -0.053668     -0.007696
      0.71519     -2.00935      4.87069         0.051668      0.006390     -0.013514
     -2.20884      3.93137      8.64237         0.030805     -0.036081      0.000156
      1.97545     -3.03415      5.57243         0.018424     -0.022981      0.002495
     -5.04255     -1.69099      9.73300        -0.003467      0.010956      0.001366
     -4.22162     -3.35623      7.83691        -0.006354      0.001994      0.009190
     -3.35039     -0.84713      7.87225        -0.003038      0.000789     -0.002843
     -1.77097      0.13419      9.79307        -0.008811      0.004019     -0.000698
     -1.74736      1.36957      2.43311        -0.010918      0.002629      0.009514
     -1.74015      1.14776      7.36308        -0.002760      0.003071     -0.000108
     -0.95751      1.82090      4.90101         0.019931     -0.015362      0.001474
     -0.80903      3.52068      6.92966        -0.003249     -0.000311     -0.006403
     -0.74842     -1.32976      7.78325        -0.000924      0.005234      0.002855
     -0.52832     -1.04012     11.88910        -0.002150      0.003733     -0.004850
     -4.38556      2.00774      9.66612        -0.019858      0.064267      0.003629
      0.71603     -3.49459      7.68113        -0.012306     -0.002709      0.005126
      0.83427      5.58321      6.67643        -0.001679     -0.000789      0.001240
      0.78782      1.13636      2.95295         0.000776      0.008892     -0.024044
      0.89085     -1.85066      9.81615         0.003926      0.004616     -0.002749
      0.88028      1.45012      6.83517         0.000828      0.003298      0.023999
      1.43550     -4.94571      9.80273         0.006308      0.000605      0.001969
      1.91912     -1.18036      7.47578        -0.002160     -0.007094     -0.010327
      1.87316     -0.36279      4.87239        -0.062816      0.001918     -0.000549
     -2.07411      1.07732     12.21270        -0.007880      0.001484     -0.000630
     -5.85843     -1.31123      7.23987        -0.004467     -0.000336      0.000537
     -1.77269      5.90050      7.24275         0.002014     -0.000470      0.007496
     -0.58965     -5.68880      8.18645        -0.002228     -0.010107      0.029432
      3.68694      0.91214      6.68331        -0.006400     -0.003312     -0.018308
      4.54605      3.40840      6.97667        -0.009284      0.000871     -0.005745
     -4.61915     -1.81475      8.16590        -0.007619      0.006002      0.002399
     -1.88092     -0.24201      8.20049        -0.007408      0.003553     -0.001517
     -1.87290     -0.30125     11.36613        -0.007311      0.003293     -0.001851
     -0.68030      5.05053      6.40011        -0.004522      0.005963     -0.000653
     -0.58998      1.94903      6.49186         0.006413     -0.007406      0.003918
     -0.54490      1.96620      3.33240        -0.000473     -0.002073     -0.003588
      0.72700     -1.93089      8.20614        -0.004143     -0.000126     -0.004175
      0.76018     -1.92907     11.42363        -0.004957      0.002177     -0.006167
      0.86711     -5.00297      8.29063        -0.007344     -0.001777      0.010133
      2.06673      0.25219      3.40394        -0.021664      0.004071      0.000471
      4.91553      1.88275      6.47767        -0.008206      0.000398     -0.002362
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57134065 eV

  ML energy  without entropy=     -320.57134065  ML energy(sigma->0) =     -320.57134065

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.55155647 E(eV): -.32057134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      907  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47471   -12.87201   -14.50567     1.08601    -1.31861    -0.55678
  in kB     -26.83258   -25.63240   -28.88556     2.16260    -2.62578    -1.10873
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.12 kB
  Total+kin.   -26.832     -25.632     -28.886       2.163      -2.626      -1.109
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11179      0.25474      6.51318        -0.016998     -0.000038     -0.002856
      0.36827     -4.04462      4.77769         0.022827      0.014549      0.004261
      1.26301     -2.97160      4.73178         0.097709     -0.053876     -0.007739
      0.71647     -2.00919      4.87035         0.051893      0.006415     -0.013558
     -2.20807      3.93047      8.64237         0.030885     -0.036248      0.000154
      1.97590     -3.03472      5.57249         0.018479     -0.023098      0.002494
     -5.04257     -1.69094      9.73301        -0.003470      0.010905      0.001375
     -4.22165     -3.35622      7.83696        -0.006362      0.001995      0.009164
     -3.35040     -0.84713      7.87224        -0.003051      0.000791     -0.002830
     -1.77101      0.13421      9.79306        -0.008817      0.004027     -0.000704
     -1.74741      1.36958      2.43316        -0.010950      0.002616      0.009546
     -1.74016      1.14777      7.36308        -0.002747      0.003046     -0.000136
     -0.95742      1.82083      4.90102         0.019954     -0.015322      0.001472
     -0.80905      3.52068      6.92963        -0.003297     -0.000315     -0.006340
     -0.74843     -1.32974      7.78326        -0.000930      0.005223      0.002864
     -0.52833     -1.04011     11.88908        -0.002155      0.003738     -0.004858
     -4.38565      2.00804      9.66614        -0.019963      0.064567      0.003686
      0.71598     -3.49460      7.68116        -0.012309     -0.002713      0.005139
      0.83426      5.58321      6.67643        -0.001676     -0.000823      0.001221
      0.78782      1.13640      2.95284         0.000777      0.008923     -0.024078
      0.89087     -1.85064      9.81613         0.003933      0.004620     -0.002749
      0.88029      1.45013      6.83528         0.000839      0.003341      0.023998
      1.43553     -4.94571      9.80273         0.006365      0.000624      0.001972
      1.91911     -1.18040      7.47573        -0.002175     -0.007075     -0.010333
      1.87287     -0.36278      4.87239        -0.063036      0.001923     -0.000560
     -2.07414      1.07733     12.21270        -0.007931      0.001467     -0.000636
     -5.85845     -1.31123      7.23988        -0.004480     -0.000340      0.000548
     -1.77268      5.90050      7.24278         0.002045     -0.000433      0.007504
     -0.58966     -5.68885      8.18659        -0.002246     -0.010104      0.029594
      3.68691      0.91212      6.68322        -0.006413     -0.003326     -0.018425
      4.54601      3.40841      6.97664        -0.009306      0.000863     -0.005756
     -4.61917     -1.81473      8.16591        -0.007634      0.005989      0.002401
     -1.88094     -0.24200      8.20049        -0.007419      0.003541     -0.001523
     -1.87292     -0.30124     11.36612        -0.007331      0.003277     -0.001870
     -0.68032      5.05054      6.40011        -0.004537      0.005941     -0.000637
     -0.58996      1.94901      6.49187         0.006416     -0.007404      0.003907
     -0.54490      1.96619      3.33239        -0.000496     -0.002056     -0.003606
      0.72699     -1.93089      8.20613        -0.004147     -0.000123     -0.004175
      0.76017     -1.92906     11.42361        -0.004971      0.002170     -0.006171
      0.86709     -5.00298      8.29066        -0.007347     -0.001769      0.010177
      2.06667      0.25220      3.40394        -0.021724      0.004120      0.000453
      4.91551      1.88275      6.47766        -0.008203      0.000393     -0.002388
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57163711 eV

  ML energy  without entropy=     -320.57163711  ML energy(sigma->0) =     -320.57163711

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.55367562 E(eV): -.32057164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      908  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47593   -12.87360   -14.50652     1.08408    -1.31839    -0.55662
  in kB     -26.83500   -25.63557   -28.88724     2.15876    -2.62535    -1.10841
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.12 kB
  Total+kin.   -26.835     -25.635     -28.887       2.159      -2.625      -1.108
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11174      0.25474      6.51318        -0.017057     -0.000018     -0.002860
      0.36842     -4.04453      4.77772         0.022821      0.014673      0.004292
      1.26362     -2.97193      4.73173         0.098013     -0.054085     -0.007782
      0.71775     -2.00904      4.87002         0.052119      0.006439     -0.013603
     -2.20731      3.92958      8.64238         0.030966     -0.036416      0.000152
      1.97636     -3.03529      5.57255         0.018534     -0.023216      0.002492
     -5.04258     -1.69089      9.73302        -0.003473      0.010855      0.001383
     -4.22168     -3.35621      7.83700        -0.006370      0.001995      0.009138
     -3.35041     -0.84713      7.87223        -0.003065      0.000794     -0.002817
     -1.77105      0.13423      9.79306        -0.008823      0.004034     -0.000710
     -1.74746      1.36959      2.43320        -0.010983      0.002603      0.009577
     -1.74017      1.14778      7.36308        -0.002734      0.003020     -0.000164
     -0.95733      1.82076      4.90102         0.019978     -0.015283      0.001470
     -0.80906      3.52068      6.92960        -0.003345     -0.000320     -0.006278
     -0.74843     -1.32971      7.78328        -0.000937      0.005211      0.002872
     -0.52834     -1.04009     11.88906        -0.002161      0.003743     -0.004865
     -4.38575      2.00833      9.66616        -0.020074      0.064859      0.003742
      0.71592     -3.49461      7.68118        -0.012312     -0.002716      0.005152
      0.83425      5.58321      6.67644        -0.001672     -0.000856      0.001202
      0.78783      1.13644      2.95273         0.000777      0.008954     -0.024112
      0.89088     -1.85062      9.81612         0.003941      0.004625     -0.002749
      0.88029      1.45015      6.83539         0.000851      0.003384      0.023997
      1.43556     -4.94571      9.80274         0.006422      0.000643      0.001975
      1.91910     -1.18043      7.47569        -0.002190     -0.007056     -0.010339
      1.87258     -0.36277      4.87239        -0.063256      0.001928     -0.000572
     -2.07418      1.07734     12.21270        -0.007983      0.001450     -0.000641
     -5.85847     -1.31123      7.23988        -0.004494     -0.000345      0.000559
     -1.77267      5.90049      7.24282         0.002076     -0.000397      0.007513
     -0.58968     -5.68890      8.18673        -0.002263     -0.010101      0.029756
      3.68688      0.91211      6.68314        -0.006426     -0.003341     -0.018543
      4.54597      3.40841      6.97661        -0.009327      0.000856     -0.005766
     -4.61919     -1.81472      8.16592        -0.007648      0.005976      0.002402
     -1.88096     -0.24199      8.20048        -0.007431      0.003528     -0.001530
     -1.87294     -0.30123     11.36612        -0.007351      0.003261     -0.001889
     -0.68033      5.05056      6.40011        -0.004552      0.005920     -0.000620
     -0.58994      1.94899      6.49188         0.006419     -0.007401      0.003897
     -0.54490      1.96619      3.33238        -0.000520     -0.002038     -0.003624
      0.72698     -1.93089      8.20611        -0.004151     -0.000121     -0.004175
      0.76016     -1.92906     11.42360        -0.004984      0.002164     -0.006174
      0.86707     -5.00298      8.29068        -0.007351     -0.001761      0.010221
      2.06661      0.25221      3.40394        -0.021784      0.004169      0.000435
      4.91548      1.88275      6.47766        -0.008201      0.000389     -0.002415
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57193493 eV

  ML energy  without entropy=     -320.57193493  ML energy(sigma->0) =     -320.57193493

      MLFF:  cpu time      0.0116: real time      0.0122
     LOOP+:  cpu time      0.0116: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.55579720 E(eV): -.32057193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      909  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47715   -12.87519   -14.50737     1.08215    -1.31817    -0.55645
  in kB     -26.83743   -25.63873   -28.88893     2.15492    -2.62492    -1.10808
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.12 kB
  Total+kin.   -26.837     -25.639     -28.889       2.155      -2.625      -1.108
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11170      0.25474      6.51317        -0.017116      0.000003     -0.002864
      0.36856     -4.04444      4.77775         0.022823      0.014804      0.004323
      1.26422     -2.97227      4.73168         0.098317     -0.054297     -0.007825
      0.71903     -2.00888      4.86968         0.052346      0.006463     -0.013648
     -2.20654      3.92868      8.64238         0.031046     -0.036585      0.000151
      1.97682     -3.03586      5.57261         0.018588     -0.023334      0.002491
     -5.04260     -1.69084      9.73302        -0.003477      0.010804      0.001391
     -4.22171     -3.35620      7.83704        -0.006377      0.001995      0.009112
     -3.35043     -0.84712      7.87221        -0.003078      0.000797     -0.002803
     -1.77109      0.13425      9.79306        -0.008829      0.004042     -0.000717
     -1.74751      1.36961      2.43325        -0.011015      0.002590      0.009609
     -1.74018      1.14780      7.36308        -0.002721      0.002995     -0.000193
     -0.95724      1.82069      4.90103         0.020002     -0.015243      0.001468
     -0.80908      3.52068      6.92957        -0.003394     -0.000324     -0.006214
     -0.74844     -1.32969      7.78329        -0.000943      0.005200      0.002881
     -0.52835     -1.04007     11.88903        -0.002166      0.003748     -0.004872
     -4.38584      2.00863      9.66618        -0.020193      0.065146      0.003798
      0.71586     -3.49463      7.68120        -0.012314     -0.002720      0.005165
      0.83424      5.58320      6.67645        -0.001669     -0.000890      0.001183
      0.78783      1.13648      2.95262         0.000778      0.008986     -0.024146
      0.89090     -1.85059      9.81611         0.003949      0.004630     -0.002750
      0.88029      1.45017      6.83550         0.000862      0.003427      0.023997
      1.43559     -4.94570      9.80275         0.006479      0.000662      0.001978
      1.91909     -1.18046      7.47564        -0.002204     -0.007037     -0.010344
      1.87228     -0.36276      4.87239        -0.063477      0.001934     -0.000583
     -2.07422      1.07734     12.21269        -0.008034      0.001432     -0.000647
     -5.85849     -1.31124      7.23988        -0.004508     -0.000350      0.000570
     -1.77266      5.90049      7.24285         0.002107     -0.000360      0.007521
     -0.58969     -5.68895      8.18687        -0.002281     -0.010098      0.029918
      3.68685      0.91209      6.68305        -0.006440     -0.003355     -0.018661
      4.54592      3.40841      6.97659        -0.009348      0.000848     -0.005777
     -4.61921     -1.81470      8.16592        -0.007663      0.005962      0.002404
     -1.88098     -0.24198      8.20048        -0.007443      0.003515     -0.001536
     -1.87296     -0.30122     11.36611        -0.007371      0.003245     -0.001908
     -0.68034      5.05057      6.40011        -0.004567      0.005898     -0.000603
     -0.58993      1.94897      6.49189         0.006422     -0.007399      0.003887
     -0.54490      1.96618      3.33237        -0.000543     -0.002021     -0.003642
      0.72697     -1.93089      8.20610        -0.004155     -0.000119     -0.004175
      0.76014     -1.92905     11.42358        -0.004997      0.002157     -0.006178
      0.86705     -5.00299      8.29071        -0.007354     -0.001753      0.010265
      2.06656      0.25222      3.40395        -0.021844      0.004218      0.000416
      4.91546      1.88275      6.47765        -0.008198      0.000384     -0.002442
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57223412 eV

  ML energy  without entropy=     -320.57223412  ML energy(sigma->0) =     -320.57223412

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.55792124 E(eV): -.32057223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      910  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47837   -12.87678   -14.50822     1.08022    -1.31796    -0.55629
  in kB     -26.83986   -25.64189   -28.89063     2.15107    -2.62449    -1.10775
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.12 kB
  Total+kin.   -26.840     -25.642     -28.891       2.151      -2.624      -1.108
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11165      0.25474      6.51316        -0.017174      0.000023     -0.002867
      0.36870     -4.04435      4.77777         0.022828      0.014939      0.004354
      1.26482     -2.97260      4.73163         0.098621     -0.054511     -0.007868
      0.72031     -2.00872      4.86935         0.052573      0.006487     -0.013693
     -2.20578      3.92779      8.64239         0.031126     -0.036755      0.000149
      1.97727     -3.03643      5.57268         0.018643     -0.023453      0.002490
     -5.04262     -1.69079      9.73303        -0.003480      0.010754      0.001400
     -4.22174     -3.35619      7.83708        -0.006385      0.001995      0.009085
     -3.35044     -0.84712      7.87220        -0.003091      0.000800     -0.002789
     -1.77113      0.13427      9.79305        -0.008835      0.004050     -0.000723
     -1.74756      1.36962      2.43329        -0.011047      0.002577      0.009640
     -1.74020      1.14781      7.36308        -0.002708      0.002969     -0.000221
     -0.95714      1.82062      4.90104         0.020026     -0.015203      0.001466
     -0.80909      3.52067      6.92954        -0.003442     -0.000329     -0.006151
     -0.74844     -1.32966      7.78330        -0.000950      0.005189      0.002889
     -0.52836     -1.04005     11.88901        -0.002171      0.003753     -0.004879
     -4.38593      2.00893      9.66619        -0.020313      0.065431      0.003855
      0.71580     -3.49464      7.68123        -0.012317     -0.002723      0.005179
      0.83424      5.58320      6.67645        -0.001666     -0.000923      0.001164
      0.78783      1.13652      2.95251         0.000777      0.009019     -0.024181
      0.89092     -1.85057      9.81610         0.003957      0.004635     -0.002750
      0.88030      1.45018      6.83561         0.000874      0.003470      0.023997
      1.43562     -4.94570      9.80276         0.006536      0.000680      0.001982
      1.91908     -1.18049      7.47559        -0.002219     -0.007018     -0.010350
      1.87199     -0.36276      4.87238        -0.063697      0.001940     -0.000594
     -2.07425      1.07735     12.21269        -0.008086      0.001415     -0.000653
     -5.85851     -1.31124      7.23988        -0.004521     -0.000355      0.000581
     -1.77265      5.90049      7.24289         0.002138     -0.000324      0.007529
     -0.58970     -5.68899      8.18700        -0.002298     -0.010095      0.030080
      3.68682      0.91208      6.68296        -0.006453     -0.003369     -0.018779
      4.54588      3.40842      6.97656        -0.009369      0.000841     -0.005788
     -4.61923     -1.81469      8.16593        -0.007678      0.005949      0.002405
     -1.88100     -0.24197      8.20048        -0.007455      0.003503     -0.001543
     -1.87298     -0.30121     11.36611        -0.007391      0.003228     -0.001928
     -0.68035      5.05059      6.40011        -0.004582      0.005876     -0.000586
     -0.58991      1.94895      6.49190         0.006425     -0.007396      0.003878
     -0.54490      1.96618      3.33236        -0.000566     -0.002004     -0.003660
      0.72696     -1.93089      8.20609        -0.004159     -0.000117     -0.004175
      0.76013     -1.92904     11.42356        -0.005011      0.002150     -0.006182
      0.86703     -5.00299      8.29074        -0.007357     -0.001745      0.010308
      2.06650      0.25223      3.40395        -0.021904      0.004268      0.000397
      4.91544      1.88275      6.47765        -0.008195      0.000379     -0.002468
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57253467 eV

  ML energy  without entropy=     -320.57253467  ML energy(sigma->0) =     -320.57253467

      MLFF:  cpu time      0.0101: real time      0.0161
     LOOP+:  cpu time      0.0101: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.56004774 E(eV): -.32057253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      911  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47960   -12.87837   -14.50907     1.07828    -1.31774    -0.55612
  in kB     -26.84230   -25.64506   -28.89233     2.14721    -2.62406    -1.10741
  external pressure =      -27.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.13 kB
  Total+kin.   -26.842     -25.645     -28.892       2.147      -2.624      -1.107
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11160      0.25474      6.51315        -0.017233      0.000044     -0.002870
      0.36884     -4.04426      4.77780         0.022831      0.015072      0.004384
      1.26543     -2.97293      4.73158         0.098925     -0.054725     -0.007912
      0.72160     -2.00856      4.86901         0.052801      0.006510     -0.013739
     -2.20502      3.92689      8.64239         0.031206     -0.036925      0.000148
      1.97773     -3.03701      5.57274         0.018698     -0.023572      0.002488
     -5.04263     -1.69074      9.73304        -0.003483      0.010703      0.001408
     -4.22177     -3.35618      7.83713        -0.006393      0.001995      0.009059
     -3.35046     -0.84711      7.87219        -0.003105      0.000803     -0.002776
     -1.77117      0.13429      9.79305        -0.008841      0.004058     -0.000729
     -1.74762      1.36963      2.43334        -0.011080      0.002564      0.009672
     -1.74021      1.14783      7.36308        -0.002695      0.002944     -0.000249
     -0.95705      1.82055      4.90104         0.020050     -0.015163      0.001464
     -0.80911      3.52067      6.92951        -0.003491     -0.000333     -0.006087
     -0.74845     -1.32964      7.78332        -0.000956      0.005177      0.002898
     -0.52837     -1.04004     11.88899        -0.002177      0.003758     -0.004886
     -4.38602      2.00923      9.66621        -0.020431      0.065719      0.003911
      0.71575     -3.49465      7.68125        -0.012320     -0.002727      0.005192
      0.83423      5.58320      6.67646        -0.001662     -0.000957      0.001144
      0.78784      1.13656      2.95240         0.000775      0.009052     -0.024216
      0.89094     -1.85055      9.81608         0.003965      0.004640     -0.002750
      0.88030      1.45020      6.83573         0.000885      0.003514      0.023997
      1.43565     -4.94570      9.80277         0.006593      0.000699      0.001985
      1.91907     -1.18053      7.47554        -0.002234     -0.006999     -0.010355
      1.87170     -0.36275      4.87238        -0.063918      0.001947     -0.000606
     -2.07429      1.07736     12.21269        -0.008138      0.001397     -0.000659
     -5.85853     -1.31124      7.23989        -0.004535     -0.000359      0.000592
     -1.77264      5.90049      7.24292         0.002169     -0.000287      0.007537
     -0.58971     -5.68904      8.18714        -0.002316     -0.010092      0.030243
      3.68679      0.91206      6.68288        -0.006467     -0.003384     -0.018897
      4.54584      3.40842      6.97653        -0.009390      0.000833     -0.005798
     -4.61925     -1.81467      8.16593        -0.007692      0.005936      0.002407
     -1.88102     -0.24196      8.20047        -0.007466      0.003490     -0.001549
     -1.87300     -0.30120     11.36610        -0.007412      0.003212     -0.001947
     -0.68036      5.05060      6.40011        -0.004598      0.005854     -0.000568
     -0.58989      1.94893      6.49191         0.006428     -0.007394      0.003868
     -0.54490      1.96617      3.33235        -0.000589     -0.001986     -0.003678
      0.72694     -1.93089      8.20608        -0.004163     -0.000115     -0.004175
      0.76012     -1.92904     11.42355        -0.005024      0.002143     -0.006186
      0.86701     -5.00300      8.29076        -0.007360     -0.001738      0.010352
      2.06644      0.25224      3.40395        -0.021964      0.004318      0.000377
      4.91542      1.88275      6.47764        -0.008193      0.000375     -0.002495
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57283659 eV

  ML energy  without entropy=     -320.57283659  ML energy(sigma->0) =     -320.57283659

      MLFF:  cpu time      0.0130: real time      0.0152
     LOOP+:  cpu time      0.0130: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.56217670 E(eV): -.32057284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      912  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48083   -12.87996   -14.50993     1.07633    -1.31752    -0.55594
  in kB     -26.84476   -25.64823   -28.89403     2.14333    -2.62362    -1.10706
  external pressure =      -27.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.13 kB
  Total+kin.   -26.845     -25.648     -28.894       2.143      -2.624      -1.107
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11156      0.25474      6.51314        -0.017292      0.000065     -0.002872
      0.36898     -4.04417      4.77783         0.022831      0.015201      0.004413
      1.26603     -2.97327      4.73154         0.099231     -0.054940     -0.007955
      0.72289     -2.00840      4.86868         0.053030      0.006533     -0.013784
     -2.20425      3.92598      8.64239         0.031287     -0.037097      0.000146
      1.97819     -3.03758      5.57280         0.018752     -0.023692      0.002487
     -5.04265     -1.69069      9.73304        -0.003487      0.010652      0.001417
     -4.22180     -3.35617      7.83717        -0.006401      0.001995      0.009033
     -3.35047     -0.84711      7.87217        -0.003118      0.000806     -0.002762
     -1.77121      0.13431      9.79305        -0.008847      0.004066     -0.000735
     -1.74767      1.36964      2.43338        -0.011112      0.002551      0.009704
     -1.74022      1.14784      7.36308        -0.002681      0.002918     -0.000278
     -0.95696      1.82048      4.90105         0.020074     -0.015123      0.001462
     -0.80913      3.52067      6.92949        -0.003540     -0.000338     -0.006023
     -0.74845     -1.32961      7.78333        -0.000963      0.005166      0.002907
     -0.52838     -1.04002     11.88897        -0.002182      0.003763     -0.004893
     -4.38612      2.00953      9.66623        -0.020547      0.066012      0.003968
      0.71569     -3.49466      7.68127        -0.012323     -0.002731      0.005205
      0.83422      5.58319      6.67646        -0.001659     -0.000991      0.001125
      0.78784      1.13661      2.95228         0.000772      0.009087     -0.024250
      0.89096     -1.85053      9.81607         0.003973      0.004645     -0.002750
      0.88031      1.45021      6.83584         0.000897      0.003557      0.023997
      1.43568     -4.94570      9.80278         0.006650      0.000717      0.001988
      1.91906     -1.18056      7.47550        -0.002248     -0.006980     -0.010361
      1.87141     -0.36274      4.87238        -0.064138      0.001955     -0.000617
     -2.07433      1.07736     12.21268        -0.008189      0.001380     -0.000665
     -5.85855     -1.31124      7.23989        -0.004549     -0.000364      0.000603
     -1.77263      5.90049      7.24295         0.002201     -0.000251      0.007545
     -0.58972     -5.68908      8.18728        -0.002333     -0.010089      0.030405
      3.68676      0.91204      6.68279        -0.006480     -0.003398     -0.019015
      4.54579      3.40843      6.97651        -0.009411      0.000825     -0.005809
     -4.61927     -1.81465      8.16594        -0.007707      0.005923      0.002408
     -1.88103     -0.24195      8.20047        -0.007479      0.003477     -0.001556
     -1.87302     -0.30119     11.36610        -0.007432      0.003196     -0.001966
     -0.68038      5.05062      6.40010        -0.004613      0.005832     -0.000551
     -0.58988      1.94891      6.49192         0.006431     -0.007391      0.003858
     -0.54491      1.96616      3.33234        -0.000611     -0.001969     -0.003697
      0.72693     -1.93089      8.20607        -0.004168     -0.000114     -0.004175
      0.76011     -1.92903     11.42353        -0.005037      0.002136     -0.006189
      0.86699     -5.00300      8.29079        -0.007364     -0.001730      0.010396
      2.06638      0.25225      3.40395        -0.022023      0.004368      0.000357
      4.91540      1.88275      6.47763        -0.008191      0.000370     -0.002522
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57313990 eV

  ML energy  without entropy=     -320.57313990  ML energy(sigma->0) =     -320.57313990

      MLFF:  cpu time      0.0142: real time      0.0188
     LOOP+:  cpu time      0.0142: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.56430814 E(eV): -.32057314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      913  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48207   -12.88155   -14.51079     1.07438    -1.31731    -0.55576
  in kB     -26.84722   -25.65140   -28.89575     2.13945    -2.62319    -1.10671
  external pressure =      -27.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.13 kB
  Total+kin.   -26.847     -25.651     -28.896       2.139      -2.623      -1.107
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11151      0.25474      6.51314        -0.017352      0.000086     -0.002874
      0.36912     -4.04408      4.77785         0.022829      0.015329      0.004442
      1.26664     -2.97360      4.73149         0.099538     -0.055156     -0.007999
      0.72418     -2.00824      4.86834         0.053259      0.006556     -0.013830
     -2.20349      3.92508      8.64240         0.031367     -0.037269      0.000144
      1.97864     -3.03816      5.57286         0.018807     -0.023811      0.002486
     -5.04266     -1.69064      9.73305        -0.003491      0.010601      0.001425
     -4.22183     -3.35616      7.83721        -0.006409      0.001995      0.009006
     -3.35048     -0.84711      7.87216        -0.003132      0.000808     -0.002748
     -1.77126      0.13432      9.79304        -0.008853      0.004074     -0.000741
     -1.74772      1.36965      2.43342        -0.011144      0.002538      0.009737
     -1.74023      1.14785      7.36308        -0.002668      0.002892     -0.000306
     -0.95687      1.82041      4.90106         0.020098     -0.015083      0.001460
     -0.80914      3.52067      6.92946        -0.003589     -0.000342     -0.005959
     -0.74845     -1.32959      7.78334        -0.000970      0.005154      0.002915
     -0.52839     -1.04000     11.88894        -0.002187      0.003768     -0.004901
     -4.38621      2.00984      9.66625        -0.020662      0.066306      0.004025
      0.71563     -3.49468      7.68130        -0.012326     -0.002735      0.005219
      0.83421      5.58319      6.67647        -0.001656     -0.001024      0.001106
      0.78784      1.13665      2.95217         0.000769      0.009121     -0.024285
      0.89098     -1.85051      9.81606         0.003981      0.004650     -0.002750
      0.88031      1.45023      6.83595         0.000909      0.003601      0.023997
      1.43571     -4.94569      9.80279         0.006707      0.000735      0.001991
      1.91905     -1.18059      7.47545        -0.002263     -0.006961     -0.010366
      1.87111     -0.36273      4.87238        -0.064359      0.001963     -0.000629
     -2.07436      1.07737     12.21268        -0.008241      0.001362     -0.000670
     -5.85857     -1.31124      7.23989        -0.004563     -0.000368      0.000615
     -1.77262      5.90049      7.24299         0.002232     -0.000214      0.007553
     -0.58973     -5.68913      8.18742        -0.002350     -0.010086      0.030568
      3.68673      0.91203      6.68271        -0.006494     -0.003412     -0.019133
      4.54575      3.40843      6.97648        -0.009431      0.000817     -0.005820
     -4.61929     -1.81464      8.16595        -0.007722      0.005910      0.002410
     -1.88105     -0.24194      8.20046        -0.007491      0.003465     -0.001562
     -1.87303     -0.30119     11.36609        -0.007452      0.003180     -0.001985
     -0.68039      5.05064      6.40010        -0.004629      0.005810     -0.000533
     -0.58986      1.94889      6.49193         0.006434     -0.007388      0.003849
     -0.54491      1.96616      3.33233        -0.000633     -0.001952     -0.003716
      0.72692     -1.93089      8.20606        -0.004172     -0.000112     -0.004175
      0.76009     -1.92903     11.42352        -0.005051      0.002130     -0.006193
      0.86697     -5.00301      8.29082        -0.007368     -0.001722      0.010440
      2.06633      0.25226      3.40395        -0.022083      0.004418      0.000337
      4.91538      1.88275      6.47763        -0.008188      0.000365     -0.002548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57344460 eV

  ML energy  without entropy=     -320.57344460  ML energy(sigma->0) =     -320.57344460

      MLFF:  cpu time      0.0139: real time      0.0203
     LOOP+:  cpu time      0.0139: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.56644206 E(eV): -.32057344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      914  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48331   -12.88315   -14.51165     1.07243    -1.31709    -0.55558
  in kB     -26.84970   -25.65458   -28.89746     2.13555    -2.62276    -1.10635
  external pressure =      -27.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.13 kB
  Total+kin.   -26.850     -25.655     -28.897       2.135      -2.623      -1.106
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11146      0.25474      6.51313        -0.017411      0.000107     -0.002875
      0.36926     -4.04398      4.77788         0.022828      0.015458      0.004471
      1.26724     -2.97393      4.73144         0.099845     -0.055373     -0.008043
      0.72547     -2.00808      4.86800         0.053489      0.006579     -0.013876
     -2.20273      3.92418      8.64240         0.031448     -0.037441      0.000142
      1.97910     -3.03874      5.57292         0.018862     -0.023932      0.002484
     -5.04268     -1.69059      9.73306        -0.003494      0.010550      0.001434
     -4.22186     -3.35615      7.83725        -0.006417      0.001996      0.008980
     -3.35050     -0.84710      7.87215        -0.003145      0.000811     -0.002734
     -1.77130      0.13434      9.79304        -0.008859      0.004082     -0.000747
     -1.74777      1.36967      2.43347        -0.011176      0.002524      0.009769
     -1.74025      1.14787      7.36308        -0.002655      0.002866     -0.000335
     -0.95677      1.82034      4.90106         0.020122     -0.015042      0.001457
     -0.80916      3.52067      6.92943        -0.003639     -0.000347     -0.005894
     -0.74846     -1.32957      7.78335        -0.000976      0.005143      0.002924
     -0.52840     -1.03998     11.88892        -0.002193      0.003772     -0.004908
     -4.38631      2.01014      9.66626        -0.020776      0.066602      0.004082
      0.71558     -3.49469      7.68132        -0.012329     -0.002738      0.005232
      0.83421      5.58318      6.67647        -0.001652     -0.001058      0.001087
      0.78785      1.13669      2.95206         0.000766      0.009157     -0.024320
      0.89099     -1.85049      9.81605         0.003989      0.004655     -0.002750
      0.88031      1.45025      6.83606         0.000920      0.003644      0.023997
      1.43574     -4.94569      9.80280         0.006764      0.000754      0.001995
      1.91904     -1.18062      7.47540        -0.002278     -0.006941     -0.010371
      1.87082     -0.36272      4.87237        -0.064580      0.001971     -0.000641
     -2.07440      1.07738     12.21268        -0.008293      0.001345     -0.000676
     -5.85859     -1.31124      7.23989        -0.004577     -0.000373      0.000626
     -1.77261      5.90049      7.24302         0.002263     -0.000178      0.007562
     -0.58974     -5.68918      8.18756        -0.002368     -0.010083      0.030731
      3.68670      0.91201      6.68262        -0.006508     -0.003426     -0.019252
      4.54571      3.40843      6.97645        -0.009452      0.000810     -0.005831
     -4.61931     -1.81462      8.16595        -0.007738      0.005897      0.002412
     -1.88107     -0.24194      8.20046        -0.007503      0.003452     -0.001569
     -1.87305     -0.30118     11.36609        -0.007473      0.003163     -0.002005
     -0.68040      5.05065      6.40010        -0.004645      0.005788     -0.000515
     -0.58984      1.94887      6.49194         0.006437     -0.007386      0.003840
     -0.54491      1.96615      3.33232        -0.000654     -0.001935     -0.003735
      0.72691     -1.93089      8.20605        -0.004176     -0.000110     -0.004175
      0.76008     -1.92902     11.42350        -0.005064      0.002123     -0.006197
      0.86696     -5.00301      8.29085        -0.007371     -0.001715      0.010485
      2.06627      0.25227      3.40395        -0.022143      0.004468      0.000315
      4.91536      1.88275      6.47762        -0.008186      0.000361     -0.002575
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57375069 eV

  ML energy  without entropy=     -320.57375069  ML energy(sigma->0) =     -320.57375069

      MLFF:  cpu time      0.0174: real time      0.0190
     LOOP+:  cpu time      0.0173: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.56857847 E(eV): -.32057375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      915  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48455   -12.88474   -14.51252     1.07047    -1.31688    -0.55540
  in kB     -26.85218   -25.65775   -28.89919     2.13165    -2.62233    -1.10598
  external pressure =      -27.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.14 kB
  Total+kin.   -26.852     -25.658     -28.899       2.132      -2.622      -1.106
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11142      0.25474      6.51312        -0.017471      0.000129     -0.002876
      0.36940     -4.04389      4.77791         0.022829      0.015587      0.004499
      1.26785     -2.97427      4.73139         0.100153     -0.055591     -0.008087
      0.72677     -2.00792      4.86767         0.053720      0.006601     -0.013922
     -2.20196      3.92327      8.64240         0.031528     -0.037615      0.000141
      1.97956     -3.03932      5.57298         0.018916     -0.024053      0.002483
     -5.04270     -1.69054      9.73306        -0.003498      0.010498      0.001443
     -4.22189     -3.35614      7.83729        -0.006426      0.001996      0.008954
     -3.35051     -0.84710      7.87214        -0.003159      0.000814     -0.002720
     -1.77134      0.13436      9.79304        -0.008865      0.004091     -0.000753
     -1.74782      1.36968      2.43351        -0.011209      0.002511      0.009801
     -1.74026      1.14788      7.36308        -0.002642      0.002840     -0.000364
     -0.95668      1.82027      4.90107         0.020147     -0.015002      0.001455
     -0.80917      3.52067      6.92940        -0.003688     -0.000352     -0.005829
     -0.74846     -1.32954      7.78337        -0.000983      0.005131      0.002933
     -0.52841     -1.03997     11.88890        -0.002198      0.003777     -0.004915
     -4.38640      2.01044      9.66628        -0.020892      0.066898      0.004139
      0.71552     -3.49470      7.68135        -0.012331     -0.002742      0.005246
      0.83420      5.58318      6.67648        -0.001649     -0.001092      0.001067
      0.78785      1.13673      2.95195         0.000762      0.009192     -0.024355
      0.89101     -1.85047      9.81603         0.003997      0.004660     -0.002751
      0.88032      1.45026      6.83617         0.000932      0.003688      0.023998
      1.43577     -4.94569      9.80281         0.006821      0.000772      0.001998
      1.91903     -1.18065      7.47535        -0.002292     -0.006922     -0.010377
      1.87053     -0.36271      4.87237        -0.064802      0.001980     -0.000653
     -2.07444      1.07738     12.21268        -0.008345      0.001327     -0.000682
     -5.85861     -1.31125      7.23990        -0.004591     -0.000377      0.000637
     -1.77260      5.90048      7.24306         0.002294     -0.000141      0.007570
     -0.58975     -5.68922      8.18770        -0.002385     -0.010080      0.030894
      3.68667      0.91200      6.68253        -0.006521     -0.003440     -0.019370
      4.54566      3.40844      6.97643        -0.009473      0.000802     -0.005842
     -4.61933     -1.81461      8.16596        -0.007753      0.005885      0.002414
     -1.88109     -0.24193      8.20046        -0.007515      0.003440     -0.001575
     -1.87307     -0.30117     11.36608        -0.007493      0.003147     -0.002024
     -0.68041      5.05067      6.40010        -0.004661      0.005765     -0.000497
     -0.58983      1.94885      6.49195         0.006440     -0.007383      0.003830
     -0.54491      1.96615      3.33231        -0.000676     -0.001918     -0.003754
      0.72690     -1.93089      8.20604        -0.004181     -0.000108     -0.004175
      0.76007     -1.92902     11.42348        -0.005078      0.002116     -0.006201
      0.86694     -5.00301      8.29087        -0.007375     -0.001707      0.010529
      2.06621      0.25228      3.40395        -0.022203      0.004519      0.000294
      4.91533      1.88276      6.47761        -0.008183      0.000356     -0.002602
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57405819 eV

  ML energy  without entropy=     -320.57405819  ML energy(sigma->0) =     -320.57405819

      MLFF:  cpu time      0.0174: real time      0.0206
     LOOP+:  cpu time      0.0174: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.57071737 E(eV): -.32057406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      916  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48580   -12.88634   -14.51338     1.06850    -1.31666    -0.55521
  in kB     -26.85466   -25.66093   -28.90092     2.12774    -2.62190    -1.10560
  external pressure =      -27.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.14 kB
  Total+kin.   -26.855     -25.661     -28.901       2.128      -2.622      -1.106
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11137      0.25474      6.51311        -0.017530      0.000150     -0.002876
      0.36953     -4.04380      4.77793         0.022830      0.015718      0.004527
      1.26845     -2.97460      4.73134         0.100462     -0.055811     -0.008132
      0.72807     -2.00776      4.86733         0.053951      0.006624     -0.013969
     -2.20120      3.92236      8.64241         0.031609     -0.037789      0.000139
      1.98002     -3.03990      5.57304         0.018971     -0.024174      0.002481
     -5.04271     -1.69050      9.73307        -0.003502      0.010447      0.001452
     -4.22192     -3.35613      7.83733        -0.006434      0.001997      0.008927
     -3.35053     -0.84710      7.87212        -0.003172      0.000817     -0.002706
     -1.77138      0.13438      9.79303        -0.008871      0.004099     -0.000760
     -1.74787      1.36969      2.43356        -0.011241      0.002498      0.009834
     -1.74027      1.14789      7.36308        -0.002629      0.002814     -0.000393
     -0.95659      1.82020      4.90108         0.020171     -0.014961      0.001453
     -0.80919      3.52066      6.92938        -0.003738     -0.000356     -0.005764
     -0.74847     -1.32952      7.78338        -0.000990      0.005120      0.002942
     -0.52842     -1.03995     11.88888        -0.002204      0.003782     -0.004922
     -4.38649      2.01074      9.66630        -0.021008      0.067194      0.004197
      0.71547     -3.49471      7.68137        -0.012334     -0.002746      0.005260
      0.83419      5.58317      6.67648        -0.001646     -0.001126      0.001048
      0.78785      1.13677      2.95184         0.000758      0.009228     -0.024390
      0.89103     -1.85045      9.81602         0.004005      0.004666     -0.002751
      0.88032      1.45028      6.83627         0.000943      0.003732      0.023999
      1.43580     -4.94568      9.80282         0.006879      0.000790      0.002001
      1.91902     -1.18069      7.47531        -0.002307     -0.006903     -0.010382
      1.87023     -0.36270      4.87237        -0.065023      0.001990     -0.000665
     -2.07448      1.07739     12.21267        -0.008398      0.001310     -0.000688
     -5.85863     -1.31125      7.23990        -0.004605     -0.000381      0.000648
     -1.77259      5.90048      7.24309         0.002325     -0.000105      0.007579
     -0.58976     -5.68927      8.18784        -0.002402     -0.010077      0.031058
      3.68664      0.91198      6.68244        -0.006535     -0.003455     -0.019489
      4.54562      3.40844      6.97640        -0.009494      0.000794     -0.005853
     -4.61935     -1.81459      8.16597        -0.007768      0.005872      0.002416
     -1.88111     -0.24192      8.20045        -0.007527      0.003427     -0.001581
     -1.87309     -0.30116     11.36608        -0.007514      0.003130     -0.002044
     -0.68042      5.05068      6.40010        -0.004677      0.005743     -0.000479
     -0.58981      1.94884      6.49196         0.006443     -0.007380      0.003821
     -0.54491      1.96614      3.33230        -0.000697     -0.001900     -0.003773
      0.72689     -1.93089      8.20603        -0.004185     -0.000107     -0.004175
      0.76005     -1.92901     11.42347        -0.005091      0.002110     -0.006205
      0.86692     -5.00302      8.29090        -0.007379     -0.001700      0.010573
      2.06615      0.25230      3.40395        -0.022264      0.004570      0.000271
      4.91531      1.88276      6.47761        -0.008180      0.000351     -0.002629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57436710 eV

  ML energy  without entropy=     -320.57436710  ML energy(sigma->0) =     -320.57436710

      MLFF:  cpu time      0.0149: real time      0.0199
     LOOP+:  cpu time      0.0149: real time      0.0199

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.57285879 E(eV): -.32057437E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      917  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48705   -12.88793   -14.51426     1.06653    -1.31644    -0.55502
  in kB     -26.85716   -25.66410   -28.90265     2.12382    -2.62147    -1.10522
  external pressure =      -27.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.14 kB
  Total+kin.   -26.857     -25.664     -28.903       2.124      -2.621      -1.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11132      0.25474      6.51311        -0.017590      0.000171     -0.002875
      0.36967     -4.04370      4.77796         0.022832      0.015850      0.004554
      1.26906     -2.97494      4.73129         0.100771     -0.056031     -0.008176
      0.72937     -2.00760      4.86699         0.054183      0.006645     -0.014015
     -2.20044      3.92145      8.64241         0.031689     -0.037964      0.000138
      1.98047     -3.04048      5.57310         0.019026     -0.024296      0.002480
     -5.04273     -1.69045      9.73307        -0.003505      0.010395      0.001460
     -4.22195     -3.35613      7.83737        -0.006442      0.001997      0.008901
     -3.35054     -0.84709      7.87211        -0.003186      0.000820     -0.002692
     -1.77142      0.13440      9.79303        -0.008877      0.004107     -0.000766
     -1.74792      1.36970      2.43360        -0.011273      0.002484      0.009866
     -1.74028      1.14791      7.36307        -0.002615      0.002788     -0.000421
     -0.95650      1.82013      4.90108         0.020196     -0.014920      0.001451
     -0.80921      3.52066      6.92935        -0.003787     -0.000361     -0.005699
     -0.74847     -1.32950      7.78339        -0.000997      0.005108      0.002951
     -0.52843     -1.03993     11.88885        -0.002210      0.003787     -0.004930
     -4.38659      2.01105      9.66632        -0.021125      0.067490      0.004254
      0.71541     -3.49473      7.68139        -0.012337     -0.002750      0.005273
      0.83418      5.58317      6.67649        -0.001643     -0.001160      0.001029
      0.78786      1.13681      2.95173         0.000755      0.009264     -0.024425
      0.89105     -1.85042      9.81601         0.004013      0.004671     -0.002751
      0.88033      1.45029      6.83638         0.000955      0.003777      0.024000
      1.43583     -4.94568      9.80283         0.006936      0.000808      0.002005
      1.91901     -1.18072      7.47526        -0.002322     -0.006884     -0.010387
      1.86994     -0.36269      4.87236        -0.065244      0.002000     -0.000677
     -2.07451      1.07740     12.21267        -0.008450      0.001292     -0.000694
     -5.85865     -1.31125      7.23990        -0.004619     -0.000385      0.000660
     -1.77258      5.90048      7.24313         0.002356     -0.000068      0.007587
     -0.58977     -5.68932      8.18798        -0.002420     -0.010074      0.031221
      3.68661      0.91197      6.68236        -0.006549     -0.003469     -0.019607
      4.54558      3.40844      6.97638        -0.009515      0.000787     -0.005864
     -4.61937     -1.81458      8.16597        -0.007784      0.005859      0.002418
     -1.88113     -0.24191      8.20045        -0.007540      0.003415     -0.001588
     -1.87311     -0.30115     11.36607        -0.007535      0.003114     -0.002063
     -0.68044      5.05070      6.40010        -0.004693      0.005720     -0.000461
     -0.58979      1.94882      6.49197         0.006446     -0.007377      0.003811
     -0.54491      1.96614      3.33229        -0.000719     -0.001883     -0.003793
      0.72688     -1.93089      8.20602        -0.004190     -0.000105     -0.004175
      0.76004     -1.92900     11.42345        -0.005104      0.002103     -0.006209
      0.86690     -5.00302      8.29093        -0.007383     -0.001693      0.010617
      2.06610      0.25231      3.40395        -0.022324      0.004621      0.000249
      4.91529      1.88276      6.47760        -0.008178      0.000346     -0.002655
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57467743 eV

  ML energy  without entropy=     -320.57467743  ML energy(sigma->0) =     -320.57467743

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.57500272 E(eV): -.32057468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      918  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48832   -12.88954   -14.51515     1.06457    -1.31624    -0.55481
  in kB     -26.85968   -25.66730   -28.90443     2.11991    -2.62107    -1.10481
  external pressure =      -27.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.14 kB
  Total+kin.   -26.860     -25.667     -28.904       2.120      -2.621      -1.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11127      0.25474      6.51310        -0.017650      0.000193     -0.002874
      0.36981     -4.04361      4.77799         0.022834      0.015982      0.004581
      1.26966     -2.97528      4.73124         0.101081     -0.056253     -0.008221
      0.73067     -2.00744      4.86666         0.054416      0.006667     -0.014062
     -2.19968      3.92054      8.64241         0.031770     -0.038139      0.000136
      1.98093     -3.04106      5.57316         0.019083     -0.024420      0.002475
     -5.04274     -1.69040      9.73308        -0.003509      0.010344      0.001469
     -4.22198     -3.35612      7.83741        -0.006451      0.001998      0.008874
     -3.35056     -0.84709      7.87210        -0.003200      0.000823     -0.002678
     -1.77146      0.13442      9.79303        -0.008883      0.004115     -0.000772
     -1.74797      1.36971      2.43365        -0.011306      0.002471      0.009899
     -1.74029      1.14792      7.36307        -0.002602      0.002762     -0.000450
     -0.95641      1.82006      4.90109         0.020221     -0.014879      0.001448
     -0.80922      3.52066      6.92932        -0.003837     -0.000366     -0.005633
     -0.74848     -1.32947      7.78341        -0.001004      0.005097      0.002960
     -0.52844     -1.03992     11.88883        -0.002215      0.003791     -0.004937
     -4.38668      2.01135      9.66634        -0.021242      0.067787      0.004312
      0.71535     -3.49474      7.68142        -0.012340     -0.002754      0.005287
      0.83418      5.58316      6.67649        -0.001640     -0.001194      0.001009
      0.78786      1.13686      2.95162         0.000751      0.009300     -0.024461
      0.89107     -1.85040      9.81600         0.004021      0.004676     -0.002751
      0.88033      1.45031      6.83649         0.000966      0.003821      0.024001
      1.43586     -4.94568      9.80283         0.006993      0.000826      0.002008
      1.91899     -1.18075      7.47521        -0.002337     -0.006865     -0.010392
      1.86964     -0.36268      4.87236        -0.065468      0.002013     -0.000686
     -2.07455      1.07740     12.21267        -0.008502      0.001275     -0.000700
     -5.85867     -1.31125      7.23991        -0.004633     -0.000389      0.000671
     -1.77257      5.90048      7.24316         0.002387     -0.000032      0.007596
     -0.58978     -5.68936      8.18812        -0.002437     -0.010072      0.031385
      3.68658      0.91195      6.68227        -0.006563     -0.003483     -0.019726
      4.54554      3.40845      6.97635        -0.009536      0.000779     -0.005875
     -4.61939     -1.81456      8.16598        -0.007799      0.005846      0.002420
     -1.88115     -0.24190      8.20044        -0.007552      0.003402     -0.001594
     -1.87313     -0.30114     11.36607        -0.007555      0.003097     -0.002082
     -0.68045      5.05071      6.40010        -0.004710      0.005698     -0.000443
     -0.58978      1.94880      6.49198         0.006449     -0.007375      0.003802
     -0.54491      1.96613      3.33228        -0.000740     -0.001865     -0.003812
      0.72687     -1.93089      8.20601        -0.004195     -0.000103     -0.004176
      0.76003     -1.92900     11.42344        -0.005118      0.002097     -0.006213
      0.86688     -5.00303      8.29095        -0.007386     -0.001685      0.010662
      2.06604      0.25232      3.40395        -0.022385      0.004673      0.000225
      4.91527      1.88276      6.47759        -0.008175      0.000341     -0.002682
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57498919 eV

  ML energy  without entropy=     -320.57498919  ML energy(sigma->0) =     -320.57498919

      MLFF:  cpu time      0.0101: real time      0.0155
     LOOP+:  cpu time      0.0101: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.57714917 E(eV): -.32057499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      919  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48958   -12.89113   -14.51603     1.06259    -1.31602    -0.55462
  in kB     -26.86219   -25.67048   -28.90618     2.11597    -2.62064    -1.10442
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.15 kB
  Total+kin.   -26.862     -25.670     -28.906       2.116      -2.621      -1.104
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11123      0.25474      6.51309        -0.017710      0.000215     -0.002873
      0.36995     -4.04351      4.77802         0.022835      0.016113      0.004608
      1.27027     -2.97561      4.73119         0.101392     -0.056475     -0.008267
      0.73197     -2.00728      4.86632         0.054649      0.006688     -0.014109
     -2.19891      3.91963      8.64242         0.031850     -0.038316      0.000134
      1.98139     -3.04165      5.57322         0.019138     -0.024543      0.002474
     -5.04276     -1.69035      9.73309        -0.003513      0.010292      0.001478
     -4.22201     -3.35611      7.83745        -0.006459      0.001999      0.008848
     -3.35057     -0.84708      7.87209        -0.003213      0.000826     -0.002664
     -1.77150      0.13444      9.79302        -0.008890      0.004124     -0.000778
     -1.74802      1.36972      2.43369        -0.011338      0.002457      0.009931
     -1.74031      1.14793      7.36307        -0.002589      0.002736     -0.000480
     -0.95632      1.82000      4.90110         0.020246     -0.014837      0.001446
     -0.80924      3.52066      6.92930        -0.003888     -0.000370     -0.005567
     -0.74848     -1.32945      7.78342        -0.001011      0.005085      0.002969
     -0.52845     -1.03990     11.88881        -0.002221      0.003796     -0.004944
     -4.38678      2.01165      9.66636        -0.021358      0.068086      0.004369
      0.71530     -3.49475      7.68144        -0.012343     -0.002757      0.005301
      0.83417      5.58316      6.67650        -0.001637     -0.001229      0.000990
      0.78787      1.13690      2.95151         0.000747      0.009337     -0.024496
      0.89108     -1.85038      9.81598         0.004030      0.004682     -0.002752
      0.88033      1.45033      6.83660         0.000978      0.003865      0.024002
      1.43589     -4.94567      9.80284         0.007050      0.000843      0.002011
      1.91898     -1.18078      7.47516        -0.002351     -0.006846     -0.010398
      1.86935     -0.36268      4.87236        -0.065689      0.002024     -0.000699
     -2.07459      1.07741     12.21266        -0.008555      0.001257     -0.000706
     -5.85870     -1.31125      7.23991        -0.004648     -0.000394      0.000683
     -1.77256      5.90048      7.24320         0.002418      0.000005      0.007604
     -0.58979     -5.68941      8.18826        -0.002455     -0.010069      0.031549
      3.68656      0.91194      6.68218        -0.006577     -0.003497     -0.019845
      4.54549      3.40845      6.97632        -0.009556      0.000772     -0.005886
     -4.61941     -1.81455      8.16598        -0.007815      0.005834      0.002422
     -1.88117     -0.24189      8.20044        -0.007565      0.003390     -0.001600
     -1.87315     -0.30114     11.36606        -0.007576      0.003080     -0.002102
     -0.68046      5.05073      6.40009        -0.004726      0.005675     -0.000425
     -0.58976      1.94878      6.49199         0.006452     -0.007372      0.003793
     -0.54492      1.96613      3.33227        -0.000762     -0.001847     -0.003832
      0.72686     -1.93089      8.20599        -0.004200     -0.000102     -0.004176
      0.76001     -1.92899     11.42342        -0.005131      0.002090     -0.006217
      0.86686     -5.00303      8.29098        -0.007390     -0.001678      0.010706
      2.06598      0.25233      3.40395        -0.022446      0.004726      0.000201
      4.91525      1.88276      6.47759        -0.008173      0.000336     -0.002708
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57530238 eV

  ML energy  without entropy=     -320.57530238  ML energy(sigma->0) =     -320.57530238

      MLFF:  cpu time      0.0102: real time      0.0143
     LOOP+:  cpu time      0.0102: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.57929816 E(eV): -.32057530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      920  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49084   -12.89273   -14.51691     1.06061    -1.31581    -0.55441
  in kB     -26.86470   -25.67366   -28.90793     2.11202    -2.62020    -1.10402
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.15 kB
  Total+kin.   -26.865     -25.674     -28.908       2.112      -2.620      -1.104
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11118      0.25474      6.51308        -0.017771      0.000237     -0.002870
      0.37008     -4.04342      4.77804         0.022837      0.016245      0.004635
      1.27087     -2.97595      4.73115         0.101704     -0.056698     -0.008313
      0.73328     -2.00712      4.86598         0.054883      0.006709     -0.014156
     -2.19815      3.91871      8.64242         0.031931     -0.038493      0.000133
      1.98185     -3.04223      5.57328         0.019193     -0.024666      0.002473
     -5.04277     -1.69031      9.73309        -0.003517      0.010240      0.001488
     -4.22204     -3.35610      7.83749        -0.006468      0.002000      0.008821
     -3.35058     -0.84708      7.87208        -0.003227      0.000829     -0.002649
     -1.77154      0.13445      9.79302        -0.008896      0.004132     -0.000784
     -1.74807      1.36973      2.43374        -0.011371      0.002444      0.009964
     -1.74032      1.14794      7.36307        -0.002576      0.002710     -0.000509
     -0.95623      1.81993      4.90110         0.020271     -0.014796      0.001444
     -0.80926      3.52066      6.92927        -0.003938     -0.000375     -0.005500
     -0.74849     -1.32943      7.78343        -0.001018      0.005074      0.002978
     -0.52846     -1.03988     11.88879        -0.002227      0.003801     -0.004952
     -4.38687      2.01196      9.66638        -0.021475      0.068386      0.004427
      0.71524     -3.49476      7.68146        -0.012345     -0.002761      0.005315
      0.83416      5.58315      6.67650        -0.001634     -0.001263      0.000970
      0.78787      1.13694      2.95140         0.000744      0.009373     -0.024531
      0.89110     -1.85036      9.81597         0.004038      0.004687     -0.002752
      0.88034      1.45035      6.83671         0.000990      0.003910      0.024003
      1.43592     -4.94567      9.80285         0.007108      0.000861      0.002015
      1.91897     -1.18081      7.47512        -0.002366     -0.006827     -0.010403
      1.86906     -0.36267      4.87236        -0.065911      0.002036     -0.000712
     -2.07463      1.07741     12.21266        -0.008607      0.001239     -0.000712
     -5.85872     -1.31125      7.23991        -0.004662     -0.000397      0.000694
     -1.77255      5.90048      7.24323         0.002448      0.000042      0.007613
     -0.58980     -5.68945      8.18840        -0.002473     -0.010066      0.031713
      3.68653      0.91192      6.68209        -0.006591     -0.003511     -0.019964
      4.54545      3.40845      6.97630        -0.009577      0.000764     -0.005897
     -4.61943     -1.81453      8.16599        -0.007831      0.005821      0.002424
     -1.88119     -0.24188      8.20044        -0.007578      0.003377     -0.001606
     -1.87317     -0.30113     11.36606        -0.007597      0.003064     -0.002122
     -0.68047      5.05074      6.40009        -0.004743      0.005652     -0.000406
     -0.58974      1.94876      6.49200         0.006455     -0.007369      0.003783
     -0.54492      1.96612      3.33226        -0.000783     -0.001829     -0.003852
      0.72685     -1.93089      8.20598        -0.004205     -0.000100     -0.004176
      0.76000     -1.92899     11.42340        -0.005145      0.002083     -0.006221
      0.86684     -5.00304      8.29101        -0.007394     -0.001671      0.010751
      2.06592      0.25234      3.40395        -0.022507      0.004778      0.000177
      4.91523      1.88276      6.47758        -0.008170      0.000331     -0.002735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57561701 eV

  ML energy  without entropy=     -320.57561701  ML energy(sigma->0) =     -320.57561701

      MLFF:  cpu time      0.0114: real time      0.0122
     LOOP+:  cpu time      0.0114: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.58144968 E(eV): -.32057562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      921  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49211   -12.89433   -14.51779     1.05862    -1.31559    -0.55421
  in kB     -26.86723   -25.67685   -28.90969     2.10807    -2.61977    -1.10362
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.15 kB
  Total+kin.   -26.867     -25.677     -28.910       2.108      -2.620      -1.104
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11113      0.25474      6.51308        -0.017831      0.000259     -0.002867
      0.37022     -4.04332      4.77807         0.022839      0.016377      0.004661
      1.27148     -2.97629      4.73110         0.102016     -0.056922     -0.008359
      0.73458     -2.00696      4.86565         0.055117      0.006730     -0.014203
     -2.19739      3.91780      8.64242         0.032011     -0.038671      0.000131
      1.98231     -3.04282      5.57334         0.019248     -0.024790      0.002472
     -5.04279     -1.69026      9.73310        -0.003521      0.010188      0.001497
     -4.22206     -3.35609      7.83753        -0.006477      0.002000      0.008795
     -3.35060     -0.84708      7.87206        -0.003241      0.000832     -0.002635
     -1.77158      0.13447      9.79302        -0.008902      0.004141     -0.000790
     -1.74812      1.36975      2.43378        -0.011403      0.002430      0.009997
     -1.74033      1.14796      7.36307        -0.002563      0.002684     -0.000538
     -0.95614      1.81986      4.90111         0.020297     -0.014754      0.001441
     -0.80928      3.52066      6.92925        -0.003988     -0.000380     -0.005434
     -0.74849     -1.32941      7.78345        -0.001025      0.005062      0.002987
     -0.52847     -1.03986     11.88876        -0.002233      0.003805     -0.004959
     -4.38697      2.01227      9.66640        -0.021591      0.068686      0.004485
      0.71519     -3.49478      7.68149        -0.012348     -0.002765      0.005329
      0.83415      5.58315      6.67651        -0.001631     -0.001297      0.000951
      0.78787      1.13698      2.95129         0.000740      0.009410     -0.024567
      0.89112     -1.85034      9.81596         0.004046      0.004692     -0.002752
      0.88034      1.45036      6.83682         0.001001      0.003955      0.024005
      1.43596     -4.94566      9.80286         0.007165      0.000879      0.002018
      1.91896     -1.18084      7.47507        -0.002381     -0.006808     -0.010408
      1.86876     -0.36266      4.87235        -0.066133      0.002048     -0.000724
     -2.07467      1.07742     12.21266        -0.008660      0.001222     -0.000718
     -5.85874     -1.31126      7.23991        -0.004676     -0.000401      0.000706
     -1.77253      5.90048      7.24326         0.002479      0.000078      0.007622
     -0.58981     -5.68950      8.18854        -0.002490     -0.010064      0.031877
      3.68650      0.91190      6.68200        -0.006605     -0.003525     -0.020083
      4.54541      3.40846      6.97627        -0.009598      0.000756     -0.005908
     -4.61945     -1.81452      8.16600        -0.007847      0.005808      0.002426
     -1.88121     -0.24187      8.20043        -0.007590      0.003365     -0.001613
     -1.87319     -0.30112     11.36605        -0.007618      0.003047     -0.002141
     -0.68048      5.05075      6.40009        -0.004759      0.005629     -0.000388
     -0.58973      1.94874      6.49201         0.006458     -0.007366      0.003774
     -0.54492      1.96612      3.33225        -0.000805     -0.001810     -0.003872
      0.72684     -1.93089      8.20597        -0.004210     -0.000099     -0.004177
      0.75999     -1.92898     11.42339        -0.005158      0.002077     -0.006225
      0.86682     -5.00304      8.29104        -0.007398     -0.001664      0.010796
      2.06587      0.25236      3.40396        -0.022569      0.004831      0.000152
      4.91521      1.88276      6.47757        -0.008167      0.000326     -0.002761
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57593310 eV

  ML energy  without entropy=     -320.57593310  ML energy(sigma->0) =     -320.57593310

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.58360375 E(eV): -.32057593E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      922  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49338   -12.89593   -14.51868     1.05663    -1.31538    -0.55400
  in kB     -26.86976   -25.68003   -28.91146     2.10411    -2.61934    -1.10321
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.15 kB
  Total+kin.   -26.870     -25.680     -28.911       2.104      -2.619      -1.103
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11109      0.25474      6.51307        -0.017892      0.000281     -0.002864
      0.37036     -4.04322      4.77810         0.022841      0.016509      0.004688
      1.27209     -2.97663      4.73105         0.102330     -0.057148     -0.008405
      0.73589     -2.00680      4.86531         0.055352      0.006750     -0.014250
     -2.19663      3.91688      8.64243         0.032092     -0.038849      0.000129
      1.98276     -3.04341      5.57340         0.019302     -0.024914      0.002470
     -5.04281     -1.69022      9.73311        -0.003525      0.010136      0.001506
     -4.22209     -3.35608      7.83757        -0.006485      0.002002      0.008768
     -3.35061     -0.84707      7.87205        -0.003255      0.000835     -0.002621
     -1.77162      0.13449      9.79301        -0.008908      0.004149     -0.000797
     -1.74817      1.36976      2.43382        -0.011436      0.002416      0.010030
     -1.74034      1.14797      7.36306        -0.002549      0.002657     -0.000567
     -0.95604      1.81980      4.90112         0.020322     -0.014713      0.001439
     -0.80929      3.52065      6.92922        -0.004039     -0.000384     -0.005367
     -0.74849     -1.32938      7.78346        -0.001032      0.005050      0.002997
     -0.52848     -1.03985     11.88874        -0.002238      0.003810     -0.004967
     -4.38707      2.01257      9.66642        -0.021708      0.068988      0.004543
      0.71513     -3.49479      7.68151        -0.012351     -0.002769      0.005343
      0.83415      5.58314      6.67651        -0.001628     -0.001331      0.000931
      0.78788      1.13702      2.95118         0.000737      0.009447     -0.024602
      0.89114     -1.85032      9.81595         0.004055      0.004698     -0.002752
      0.88035      1.45038      6.83692         0.001013      0.004000      0.024006
      1.43599     -4.94566      9.80287         0.007222      0.000896      0.002022
      1.91895     -1.18087      7.47502        -0.002396     -0.006789     -0.010412
      1.86847     -0.36265      4.87235        -0.066355      0.002061     -0.000737
     -2.07471      1.07742     12.21265        -0.008713      0.001204     -0.000725
     -5.85876     -1.31126      7.23992        -0.004691     -0.000405      0.000717
     -1.77252      5.90048      7.24330         0.002510      0.000115      0.007631
     -0.58983     -5.68954      8.18868        -0.002508     -0.010061      0.032042
      3.68647      0.91189      6.68191        -0.006619     -0.003539     -0.020202
      4.54536      3.40846      6.97624        -0.009619      0.000749     -0.005919
     -4.61947     -1.81450      8.16600        -0.007863      0.005796      0.002429
     -1.88123     -0.24187      8.20043        -0.007603      0.003352     -0.001619
     -1.87321     -0.30111     11.36604        -0.007639      0.003030     -0.002161
     -0.68050      5.05077      6.40009        -0.004776      0.005606     -0.000369
     -0.58971      1.94872      6.49202         0.006461     -0.007363      0.003765
     -0.54492      1.96612      3.33224        -0.000826     -0.001792     -0.003892
      0.72683     -1.93089      8.20596        -0.004215     -0.000097     -0.004177
      0.75997     -1.92898     11.42337        -0.005172      0.002070     -0.006229
      0.86680     -5.00304      8.29106        -0.007402     -0.001657      0.010840
      2.06581      0.25237      3.40396        -0.022631      0.004884      0.000126
      4.91519      1.88276      6.47757        -0.008164      0.000321     -0.002788
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57625063 eV

  ML energy  without entropy=     -320.57625063  ML energy(sigma->0) =     -320.57625063

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.58576037 E(eV): -.32057625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      923  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49466   -12.89753   -14.51957     1.05464    -1.31516    -0.55380
  in kB     -26.87230   -25.68322   -28.91323     2.10014    -2.61891    -1.10279
  external pressure =      -27.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.16 kB
  Total+kin.   -26.872     -25.683     -28.913       2.100      -2.619      -1.103
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11104      0.25474      6.51306        -0.017952      0.000303     -0.002860
      0.37049     -4.04313      4.77813         0.022844      0.016642      0.004713
      1.27269     -2.97696      4.73100         0.102644     -0.057374     -0.008452
      0.73720     -2.00664      4.86497         0.055588      0.006770     -0.014298
     -2.19586      3.91596      8.64243         0.032173     -0.039028      0.000127
      1.98322     -3.04400      5.57346         0.019357     -0.025039      0.002469
     -5.04282     -1.69017      9.73311        -0.003529      0.010083      0.001515
     -4.22212     -3.35607      7.83761        -0.006494      0.002003      0.008741
     -3.35063     -0.84707      7.87204        -0.003269      0.000838     -0.002606
     -1.77166      0.13451      9.79301        -0.008914      0.004158     -0.000803
     -1.74823      1.36977      2.43387        -0.011469      0.002403      0.010063
     -1.74035      1.14798      7.36306        -0.002536      0.002631     -0.000597
     -0.95595      1.81973      4.90112         0.020347     -0.014671      0.001437
     -0.80931      3.52065      6.92920        -0.004090     -0.000389     -0.005299
     -0.74850     -1.32936      7.78347        -0.001039      0.005038      0.003006
     -0.52849     -1.03983     11.88872        -0.002244      0.003814     -0.004974
     -4.38716      2.01288      9.66644        -0.021825      0.069289      0.004601
      0.71508     -3.49480      7.68154        -0.012354     -0.002773      0.005357
      0.83414      5.58314      6.67651        -0.001626     -0.001366      0.000912
      0.78788      1.13707      2.95107         0.000733      0.009484     -0.024638
      0.89116     -1.85030      9.81593         0.004063      0.004704     -0.002753
      0.88035      1.45040      6.83703         0.001025      0.004045      0.024008
      1.43602     -4.94566      9.80288         0.007280      0.000914      0.002025
      1.91894     -1.18090      7.47498        -0.002410     -0.006770     -0.010417
      1.86817     -0.36264      4.87235        -0.066577      0.002074     -0.000750
     -2.07474      1.07743     12.21265        -0.008766      0.001186     -0.000731
     -5.85878     -1.31126      7.23992        -0.004705     -0.000409      0.000729
     -1.77251      5.90048      7.24333         0.002541      0.000152      0.007640
     -0.58984     -5.68959      8.18882        -0.002526     -0.010058      0.032206
      3.68644      0.91187      6.68182        -0.006633     -0.003553     -0.020321
      4.54532      3.40846      6.97622        -0.009639      0.000741     -0.005930
     -4.61949     -1.81449      8.16601        -0.007879      0.005784      0.002431
     -1.88125     -0.24186      8.20042        -0.007616      0.003340     -0.001625
     -1.87323     -0.30111     11.36604        -0.007661      0.003013     -0.002180
     -0.68051      5.05078      6.40009        -0.004793      0.005583     -0.000350
     -0.58969      1.94870      6.49203         0.006464     -0.007360      0.003755
     -0.54492      1.96611      3.33223        -0.000848     -0.001773     -0.003912
      0.72682     -1.93089      8.20595        -0.004220     -0.000096     -0.004177
      0.75996     -1.92897     11.42336        -0.005185      0.002064     -0.006233
      0.86678     -5.00305      8.29109        -0.007406     -0.001649      0.010885
      2.06575      0.25238      3.40396        -0.022693      0.004938      0.000100
      4.91517      1.88276      6.47756        -0.008162      0.000316     -0.002814
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57656963 eV

  ML energy  without entropy=     -320.57656963  ML energy(sigma->0) =     -320.57656963

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.58791956 E(eV): -.32057657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      924  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49594   -12.89913   -14.52046     1.05264    -1.31494    -0.55358
  in kB     -26.87484   -25.68640   -28.91501     2.09616    -2.61849    -1.10236
  external pressure =      -27.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.16 kB
  Total+kin.   -26.875     -25.686     -28.915       2.096      -2.618      -1.102
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11099      0.25474      6.51305        -0.018013      0.000325     -0.002856
      0.37063     -4.04303      4.77815         0.022846      0.016775      0.004739
      1.27330     -2.97730      4.73095         0.102959     -0.057601     -0.008499
      0.73852     -2.00648      4.86463         0.055824      0.006790     -0.014345
     -2.19510      3.91504      8.64243         0.032253     -0.039208      0.000126
      1.98368     -3.04459      5.57352         0.019412     -0.025164      0.002467
     -5.04284     -1.69012      9.73312        -0.003533      0.010031      0.001525
     -4.22215     -3.35606      7.83765        -0.006503      0.002004      0.008715
     -3.35064     -0.84707      7.87203        -0.003283      0.000841     -0.002592
     -1.77170      0.13453      9.79301        -0.008921      0.004167     -0.000809
     -1.74828      1.36978      2.43391        -0.011501      0.002389      0.010096
     -1.74036      1.14799      7.36306        -0.002523      0.002604     -0.000626
     -0.95586      1.81966      4.90113         0.020373     -0.014628      0.001434
     -0.80933      3.52065      6.92917        -0.004141     -0.000394     -0.005232
     -0.74850     -1.32934      7.78349        -0.001046      0.005027      0.003015
     -0.52850     -1.03981     11.88870        -0.002250      0.003819     -0.004982
     -4.38726      2.01318      9.66646        -0.021942      0.069592      0.004659
      0.71502     -3.49481      7.68156        -0.012357     -0.002778      0.005371
      0.83413      5.58313      6.67652        -0.001623     -0.001400      0.000892
      0.78788      1.13711      2.95096         0.000730      0.009521     -0.024674
      0.89117     -1.85028      9.81592         0.004072      0.004709     -0.002753
      0.88036      1.45042      6.83714         0.001036      0.004090      0.024010
      1.43605     -4.94565      9.80289         0.007337      0.000931      0.002029
      1.91893     -1.18093      7.47493        -0.002425     -0.006751     -0.010422
      1.86788     -0.36263      4.87234        -0.066799      0.002089     -0.000763
     -2.07478      1.07744     12.21265        -0.008819      0.001169     -0.000737
     -5.85880     -1.31126      7.23992        -0.004720     -0.000413      0.000741
     -1.77250      5.90048      7.24337         0.002571      0.000188      0.007649
     -0.58985     -5.68963      8.18897        -0.002543     -0.010056      0.032371
      3.68641      0.91186      6.68173        -0.006647     -0.003567     -0.020440
      4.54528      3.40847      6.97619        -0.009660      0.000733     -0.005941
     -4.61951     -1.81447      8.16602        -0.007895      0.005771      0.002434
     -1.88127     -0.24185      8.20042        -0.007629      0.003327     -0.001631
     -1.87325     -0.30110     11.36603        -0.007682      0.002997     -0.002200
     -0.68052      5.05080      6.40009        -0.004810      0.005560     -0.000331
     -0.58968      1.94868      6.49204         0.006467     -0.007357      0.003746
     -0.54493      1.96611      3.33222        -0.000870     -0.001754     -0.003932
      0.72680     -1.93089      8.20594        -0.004225     -0.000095     -0.004178
      0.75995     -1.92897     11.42334        -0.005199      0.002057     -0.006237
      0.86677     -5.00305      8.29112        -0.007410     -0.001642      0.010930
      2.06570      0.25239      3.40396        -0.022755      0.004992      0.000074
      4.91515      1.88276      6.47755        -0.008159      0.000311     -0.002841
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57689010 eV

  ML energy  without entropy=     -320.57689010  ML energy(sigma->0) =     -320.57689010

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.59008131 E(eV): -.32057689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      925  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49722   -12.90073   -14.52136     1.05064    -1.31473    -0.55337
  in kB     -26.87740   -25.68959   -28.91680     2.09217    -2.61806    -1.10193
  external pressure =      -27.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.16 kB
  Total+kin.   -26.877     -25.690     -28.917       2.092      -2.618      -1.102
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11094      0.25474      6.51305        -0.018074      0.000347     -0.002851
      0.37076     -4.04293      4.77818         0.022849      0.016909      0.004765
      1.27391     -2.97764      4.73090         0.103275     -0.057829     -0.008546
      0.73983     -2.00632      4.86429         0.056061      0.006810     -0.014393
     -2.19434      3.91411      8.64244         0.032334     -0.039388      0.000124
      1.98414     -3.04518      5.57357         0.019467     -0.025290      0.002465
     -5.04285     -1.69008      9.73313        -0.003537      0.009978      0.001534
     -4.22218     -3.35605      7.83769        -0.006512      0.002005      0.008688
     -3.35066     -0.84706      7.87202        -0.003297      0.000844     -0.002577
     -1.77174      0.13455      9.79300        -0.008927      0.004175     -0.000815
     -1.74833      1.36979      2.43396        -0.011534      0.002375      0.010129
     -1.74038      1.14800      7.36306        -0.002510      0.002578     -0.000656
     -0.95577      1.81960      4.90114         0.020399     -0.014586      0.001432
     -0.80935      3.52065      6.92915        -0.004192     -0.000399     -0.005164
     -0.74851     -1.32931      7.78350        -0.001053      0.005015      0.003025
     -0.52851     -1.03980     11.88868        -0.002256      0.003823     -0.004989
     -4.38736      2.01349      9.66648        -0.022059      0.069896      0.004717
      0.71497     -3.49483      7.68158        -0.012360     -0.002782      0.005386
      0.83412      5.58312      6.67652        -0.001620     -0.001435      0.000872
      0.78788      1.13715      2.95085         0.000726      0.009558     -0.024710
      0.89119     -1.85026      9.81591         0.004081      0.004715     -0.002754
      0.88036      1.45043      6.83724         0.001048      0.004135      0.024013
      1.43608     -4.94565      9.80290         0.007394      0.000949      0.002032
      1.91892     -1.18096      7.47489        -0.002440     -0.006732     -0.010427
      1.86758     -0.36262      4.87234        -0.067021      0.002103     -0.000776
     -2.07482      1.07744     12.21264        -0.008872      0.001151     -0.000743
     -5.85882     -1.31126      7.23993        -0.004735     -0.000416      0.000752
     -1.77249      5.90048      7.24340         0.002602      0.000225      0.007657
     -0.58986     -5.68968      8.18911        -0.002561     -0.010053      0.032536
      3.68638      0.91184      6.68164        -0.006661     -0.003581     -0.020559
      4.54524      3.40847      6.97616        -0.009680      0.000726     -0.005952
     -4.61953     -1.81446      8.16602        -0.007911      0.005759      0.002436
     -1.88129     -0.24184      8.20041        -0.007642      0.003315     -0.001637
     -1.87327     -0.30109     11.36603        -0.007703      0.002980     -0.002220
     -0.68053      5.05081      6.40009        -0.004827      0.005536     -0.000312
     -0.58966      1.94867      6.49205         0.006470     -0.007354      0.003736
     -0.54493      1.96610      3.33221        -0.000892     -0.001735     -0.003952
      0.72679     -1.93090      8.20593        -0.004230     -0.000093     -0.004178
      0.75993     -1.92896     11.42332        -0.005212      0.002051     -0.006242
      0.86675     -5.00306      8.29115        -0.007414     -0.001636      0.010975
      2.06564      0.25240      3.40396        -0.022817      0.005046      0.000046
      4.91512      1.88276      6.47754        -0.008156      0.000306     -0.002867
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57721205 eV

  ML energy  without entropy=     -320.57721205  ML energy(sigma->0) =     -320.57721205

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.59224564 E(eV): -.32057721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      926  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49850   -12.90233   -14.52226     1.04863    -1.31451    -0.55315
  in kB     -26.87996   -25.69278   -28.91859     2.08817    -2.61763    -1.10150
  external pressure =      -27.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.16 kB
  Total+kin.   -26.880     -25.693     -28.919       2.088      -2.618      -1.102
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11090      0.25474      6.51304        -0.018135      0.000370     -0.002845
      0.37090     -4.04283      4.77821         0.022852      0.017042      0.004790
      1.27451     -2.97798      4.73085         0.103592     -0.058059     -0.008593
      0.74115     -2.00616      4.86395         0.056299      0.006829     -0.014441
     -2.19358      3.91319      8.64244         0.032415     -0.039569      0.000122
      1.98460     -3.04577      5.57363         0.019522     -0.025417      0.002463
     -5.04287     -1.69004      9.73313        -0.003541      0.009926      0.001544
     -4.22221     -3.35604      7.83773        -0.006521      0.002006      0.008661
     -3.35067     -0.84706      7.87201        -0.003311      0.000847     -0.002562
     -1.77178      0.13457      9.79300        -0.008933      0.004184     -0.000821
     -1.74838      1.36980      2.43400        -0.011567      0.002361      0.010163
     -1.74039      1.14802      7.36305        -0.002496      0.002551     -0.000686
     -0.95568      1.81953      4.90114         0.020425     -0.014544      0.001430
     -0.80937      3.52065      6.92913        -0.004243     -0.000404     -0.005095
     -0.74851     -1.32929      7.78351        -0.001060      0.005003      0.003034
     -0.52852     -1.03978     11.88865        -0.002262      0.003827     -0.004997
     -4.38745      2.01380      9.66650        -0.022177      0.070200      0.004775
      0.71491     -3.49484      7.68161        -0.012363     -0.002786      0.005400
      0.83412      5.58312      6.67653        -0.001618     -0.001469      0.000853
      0.78789      1.13719      2.95074         0.000723      0.009596     -0.024746
      0.89121     -1.85024      9.81590         0.004089      0.004721     -0.002754
      0.88037      1.45045      6.83735         0.001059      0.004180      0.024015
      1.43612     -4.94564      9.80291         0.007452      0.000966      0.002036
      1.91891     -1.18099      7.47484        -0.002455     -0.006713     -0.010431
      1.86728     -0.36261      4.87234        -0.067243      0.002118     -0.000789
     -2.07486      1.07745     12.21264        -0.008925      0.001133     -0.000750
     -5.85884     -1.31127      7.23993        -0.004749     -0.000420      0.000764
     -1.77248      5.90048      7.24343         0.002633      0.000262      0.007666
     -0.58987     -5.68972      8.18925        -0.002579     -0.010051      0.032701
      3.68635      0.91183      6.68155        -0.006676     -0.003595     -0.020679
      4.54519      3.40847      6.97614        -0.009701      0.000718     -0.005964
     -4.61955     -1.81444      8.16603        -0.007928      0.005747      0.002439
     -1.88131     -0.24183      8.20041        -0.007656      0.003302     -0.001644
     -1.87329     -0.30108     11.36602        -0.007725      0.002963     -0.002239
     -0.68054      5.05083      6.40009        -0.004845      0.005513     -0.000293
     -0.58964      1.94865      6.49206         0.006473     -0.007351      0.003727
     -0.54493      1.96610      3.33220        -0.000914     -0.001715     -0.003972
      0.72678     -1.93090      8.20592        -0.004236     -0.000092     -0.004179
      0.75992     -1.92896     11.42331        -0.005226      0.002044     -0.006246
      0.86673     -5.00306      8.29117        -0.007418     -0.001629      0.011020
      2.06558      0.25242      3.40396        -0.022880      0.005101      0.000018
      4.91510      1.88276      6.47754        -0.008153      0.000301     -0.002894
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57753548 eV

  ML energy  without entropy=     -320.57753548  ML energy(sigma->0) =     -320.57753548

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.59441255 E(eV): -.32057754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      927  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49979   -12.90394   -14.52316     1.04662    -1.31430    -0.55292
  in kB     -26.88252   -25.69598   -28.92038     2.08416    -2.61720    -1.10105
  external pressure =      -27.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.17 kB
  Total+kin.   -26.882     -25.696     -28.920       2.084      -2.617      -1.101
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11085      0.25474      6.51303        -0.018197      0.000392     -0.002839
      0.37103     -4.04273      4.77824         0.022855      0.017176      0.004815
      1.27512     -2.97832      4.73080         0.103909     -0.058289     -0.008641
      0.74247     -2.00600      4.86362         0.056537      0.006847     -0.014490
     -2.19282      3.91226      8.64244         0.032495     -0.039751      0.000121
      1.98506     -3.04637      5.57369         0.019578     -0.025544      0.002461
     -5.04288     -1.68999      9.73314        -0.003545      0.009873      0.001553
     -4.22224     -3.35604      7.83777        -0.006530      0.002008      0.008634
     -3.35069     -0.84706      7.87199        -0.003325      0.000850     -0.002548
     -1.77181      0.13458      9.79299        -0.008939      0.004193     -0.000827
     -1.74843      1.36981      2.43405        -0.011599      0.002347      0.010196
     -1.74040      1.14803      7.36305        -0.002483      0.002525     -0.000715
     -0.95559      1.81947      4.90115         0.020450     -0.014501      0.001428
     -0.80938      3.52065      6.92911        -0.004294     -0.000408     -0.005027
     -0.74852     -1.32927      7.78353        -0.001068      0.004991      0.003044
     -0.52853     -1.03976     11.88863        -0.002268      0.003832     -0.005004
     -4.38755      2.01411      9.66652        -0.022294      0.070506      0.004833
      0.71486     -3.49485      7.68163        -0.012365     -0.002790      0.005415
      0.83411      5.58311      6.67653        -0.001615     -0.001504      0.000833
      0.78789      1.13723      2.95063         0.000719      0.009634     -0.024782
      0.89123     -1.85022      9.81588         0.004098      0.004726     -0.002754
      0.88037      1.45047      6.83746         0.001071      0.004226      0.024017
      1.43615     -4.94564      9.80292         0.007509      0.000983      0.002039
      1.91890     -1.18102      7.47479        -0.002469     -0.006694     -0.010436
      1.86699     -0.36260      4.87233        -0.067465      0.002134     -0.000802
     -2.07490      1.07745     12.21264        -0.008978      0.001116     -0.000756
     -5.85886     -1.31127      7.23993        -0.004764     -0.000423      0.000776
     -1.77247      5.90049      7.24347         0.002663      0.000299      0.007675
     -0.58988     -5.68977      8.18940        -0.002597     -0.010048      0.032866
      3.68632      0.91181      6.68146        -0.006690     -0.003609     -0.020798
      4.54515      3.40848      6.97611        -0.009722      0.000710     -0.005975
     -4.61957     -1.81443      8.16603        -0.007944      0.005735      0.002441
     -1.88133     -0.24182      8.20041        -0.007669      0.003290     -0.001650
     -1.87331     -0.30107     11.36602        -0.007746      0.002946     -0.002259
     -0.68056      5.05084      6.40009        -0.004862      0.005490     -0.000274
     -0.58963      1.94863      6.49207         0.006475     -0.007348      0.003718
     -0.54493      1.96609      3.33219        -0.000936     -0.001696     -0.003993
      0.72677     -1.93090      8.20591        -0.004241     -0.000091     -0.004179
      0.75991     -1.92895     11.42329        -0.005239      0.002038     -0.006250
      0.86671     -5.00307      8.29120        -0.007423     -0.001622      0.011065
      2.06552      0.25243      3.40396        -0.022942      0.005155     -0.000010
      4.91508      1.88277      6.47753        -0.008150      0.000296     -0.002920
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57786041 eV

  ML energy  without entropy=     -320.57786041  ML energy(sigma->0) =     -320.57786041

      MLFF:  cpu time      0.0101: real time      0.0157
     LOOP+:  cpu time      0.0101: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.59658205 E(eV): -.32057786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      928  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50109   -12.90554   -14.52407     1.04460    -1.31409    -0.55270
  in kB     -26.88510   -25.69917   -28.92219     2.08015    -2.61678    -1.10061
  external pressure =      -27.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.17 kB
  Total+kin.   -26.885     -25.699     -28.922       2.080      -2.617      -1.101
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11080      0.25475      6.51302        -0.018258      0.000415     -0.002833
      0.37117     -4.04263      4.77827         0.022859      0.017310      0.004840
      1.27573     -2.97866      4.73075         0.104227     -0.058520     -0.008689
      0.74379     -2.00584      4.86328         0.056775      0.006866     -0.014538
     -2.19206      3.91133      8.64244         0.032576     -0.039933      0.000119
      1.98551     -3.04697      5.57375         0.019633     -0.025671      0.002459
     -5.04290     -1.68995      9.73315        -0.003549      0.009820      0.001563
     -4.22227     -3.35603      7.83781        -0.006539      0.002009      0.008607
     -3.35070     -0.84705      7.87198        -0.003339      0.000853     -0.002533
     -1.77185      0.13460      9.79299        -0.008946      0.004202     -0.000833
     -1.74848      1.36982      2.43409        -0.011632      0.002333      0.010229
     -1.74041      1.14804      7.36305        -0.002470      0.002498     -0.000745
     -0.95550      1.81941      4.90116         0.020477     -0.014458      0.001425
     -0.80940      3.52064      6.92908        -0.004346     -0.000413     -0.004958
     -0.74852     -1.32925      7.78354        -0.001075      0.004980      0.003053
     -0.52854     -1.03975     11.88861        -0.002275      0.003836     -0.005012
     -4.38765      2.01442      9.66654        -0.022411      0.070812      0.004891
      0.71480     -3.49486      7.68166        -0.012368     -0.002794      0.005429
      0.83410      5.58310      6.67653        -0.001612     -0.001538      0.000813
      0.78789      1.13728      2.95052         0.000715      0.009672     -0.024819
      0.89125     -1.85019      9.81587         0.004107      0.004732     -0.002755
      0.88038      1.45049      6.83756         0.001083      0.004271      0.024020
      1.43618     -4.94564      9.80292         0.007567      0.001000      0.002043
      1.91889     -1.18105      7.47475        -0.002484     -0.006675     -0.010441
      1.86669     -0.36259      4.87233        -0.067687      0.002151     -0.000816
     -2.07494      1.07746     12.21263        -0.009031      0.001098     -0.000762
     -5.85888     -1.31127      7.23994        -0.004779     -0.000427      0.000788
     -1.77246      5.90049      7.24350         0.002694      0.000336      0.007684
     -0.58989     -5.68981      8.18954        -0.002615     -0.010045      0.033031
      3.68629      0.91179      6.68137        -0.006704     -0.003623     -0.020918
      4.54511      3.40848      6.97608        -0.009742      0.000703     -0.005986
     -4.61959     -1.81441      8.16604        -0.007961      0.005723      0.002444
     -1.88134     -0.24181      8.20040        -0.007682      0.003278     -0.001656
     -1.87333     -0.30107     11.36601        -0.007768      0.002929     -0.002279
     -0.68057      5.05085      6.40009        -0.004880      0.005466     -0.000254
     -0.58961      1.94861      6.49208         0.006478     -0.007345      0.003708
     -0.54494      1.96609      3.33218        -0.000958     -0.001676     -0.004013
      0.72676     -1.93090      8.20590        -0.004247     -0.000090     -0.004179
      0.75990     -1.92895     11.42328        -0.005253      0.002032     -0.006254
      0.86669     -5.00307      8.29123        -0.007427     -0.001615      0.011110
      2.06547      0.25244      3.40396        -0.023005      0.005211     -0.000039
      4.91506      1.88277      6.47752        -0.008147      0.000290     -0.002946
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57818683 eV

  ML energy  without entropy=     -320.57818683  ML energy(sigma->0) =     -320.57818683

      MLFF:  cpu time      0.0102: real time      0.0193
     LOOP+:  cpu time      0.0102: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.59875414 E(eV): -.32057819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      929  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50238   -12.90714   -14.52497     1.04258    -1.31387    -0.55247
  in kB     -26.88768   -25.70237   -28.92399     2.07613    -2.61635    -1.10015
  external pressure =      -27.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.17 kB
  Total+kin.   -26.888     -25.702     -28.924       2.076      -2.616      -1.100
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11076      0.25475      6.51302        -0.018320      0.000438     -0.002826
      0.37130     -4.04253      4.77829         0.022862      0.017445      0.004864
      1.27633     -2.97900      4.73070         0.104546     -0.058752     -0.008738
      0.74512     -2.00568      4.86294         0.057014      0.006884     -0.014586
     -2.19130      3.91040      8.64245         0.032657     -0.040116      0.000117
      1.98597     -3.04756      5.57381         0.019688     -0.025799      0.002457
     -5.04292     -1.68990      9.73316        -0.003553      0.009767      0.001573
     -4.22229     -3.35602      7.83784        -0.006548      0.002010      0.008581
     -3.35072     -0.84705      7.87197        -0.003353      0.000856     -0.002518
     -1.77189      0.13462      9.79299        -0.008952      0.004211     -0.000840
     -1.74853      1.36983      2.43414        -0.011665      0.002319      0.010263
     -1.74042      1.14805      7.36304        -0.002457      0.002471     -0.000775
     -0.95541      1.81934      4.90116         0.020503     -0.014415      0.001423
     -0.80942      3.52064      6.92906        -0.004398     -0.000418     -0.004889
     -0.74853     -1.32923      7.78355        -0.001083      0.004968      0.003063
     -0.52855     -1.03973     11.88859        -0.002281      0.003840     -0.005019
     -4.38775      2.01473      9.66656        -0.022529      0.071119      0.004950
      0.71475     -3.49487      7.68168        -0.012371     -0.002798      0.005444
      0.83410      5.58310      6.67654        -0.001610     -0.001573      0.000793
      0.78790      1.13732      2.95042         0.000712      0.009710     -0.024855
      0.89126     -1.85017      9.81586         0.004116      0.004738     -0.002755
      0.88038      1.45051      6.83767         0.001094      0.004317      0.024023
      1.43622     -4.94563      9.80293         0.007624      0.001017      0.002046
      1.91888     -1.18108      7.47470        -0.002499     -0.006656     -0.010445
      1.86640     -0.36258      4.87233        -0.067909      0.002168     -0.000829
     -2.07498      1.07746     12.21263        -0.009084      0.001080     -0.000769
     -5.85890     -1.31127      7.23994        -0.004794     -0.000430      0.000800
     -1.77244      5.90049      7.24354         0.002724      0.000373      0.007693
     -0.58990     -5.68985      8.18968        -0.002633     -0.010043      0.033196
      3.68626      0.91178      6.68128        -0.006719     -0.003636     -0.021038
      4.54506      3.40848      6.97606        -0.009763      0.000695     -0.005998
     -4.61961     -1.81440      8.16605        -0.007978      0.005711      0.002447
     -1.88136     -0.24181      8.20040        -0.007696      0.003265     -0.001662
     -1.87334     -0.30106     11.36601        -0.007789      0.002912     -0.002299
     -0.68058      5.05087      6.40009        -0.004897      0.005442     -0.000234
     -0.58959      1.94859      6.49209         0.006481     -0.007341      0.003699
     -0.54494      1.96608      3.33217        -0.000980     -0.001656     -0.004034
      0.72675     -1.93090      8.20589        -0.004252     -0.000089     -0.004180
      0.75988     -1.92894     11.42326        -0.005266      0.002025     -0.006259
      0.86667     -5.00307      8.29126        -0.007431     -0.001608      0.011155
      2.06541      0.25246      3.40396        -0.023068      0.005266     -0.000068
      4.91504      1.88277      6.47752        -0.008144      0.000285     -0.002973
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57851476 eV

  ML energy  without entropy=     -320.57851476  ML energy(sigma->0) =     -320.57851476

      MLFF:  cpu time      0.0102: real time      0.0152
     LOOP+:  cpu time      0.0102: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.60092884 E(eV): -.32057851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      930  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50368   -12.90878   -14.52589     1.04055    -1.31367    -0.55224
  in kB     -26.89027   -25.70561   -28.92581     2.07209    -2.61595    -1.09969
  external pressure =      -27.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.17 kB
  Total+kin.   -26.890     -25.706     -28.926       2.072      -2.616      -1.100
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11071      0.25475      6.51301        -0.018381      0.000460     -0.002818
      0.37143     -4.04243      4.77832         0.022865      0.017574      0.004887
      1.27694     -2.97934      4.73065         0.104866     -0.058985     -0.008786
      0.74644     -2.00552      4.86260         0.057254      0.006902     -0.014635
     -2.19054      3.90947      8.64245         0.032738     -0.040299      0.000115
      1.98643     -3.04816      5.57386         0.019744     -0.025928      0.002455
     -5.04293     -1.68986      9.73316        -0.003558      0.009714      0.001582
     -4.22232     -3.35601      7.83788        -0.006557      0.002012      0.008554
     -3.35073     -0.84704      7.87196        -0.003368      0.000860     -0.002503
     -1.77193      0.13464      9.79298        -0.008959      0.004220     -0.000846
     -1.74858      1.36984      2.43418        -0.011698      0.002305      0.010297
     -1.74043      1.14806      7.36304        -0.002444      0.002445     -0.000805
     -0.95532      1.81928      4.90117         0.020529     -0.014372      0.001421
     -0.80944      3.52064      6.92904        -0.004449     -0.000423     -0.004819
     -0.74853     -1.32920      7.78357        -0.001090      0.004956      0.003073
     -0.52856     -1.03971     11.88857        -0.002287      0.003844     -0.005027
     -4.38784      2.01504      9.66658        -0.022647      0.071427      0.005008
      0.71469     -3.49489      7.68170        -0.012374     -0.002802      0.005458
      0.83409      5.58309      6.67654        -0.001607     -0.001608      0.000774
      0.78790      1.13736      2.95031         0.000708      0.009749     -0.024891
      0.89128     -1.85015      9.81585         0.004124      0.004744     -0.002755
      0.88038      1.45053      6.83777         0.001106      0.004363      0.024026
      1.43625     -4.94563      9.80294         0.007682      0.001034      0.002050
      1.91887     -1.18111      7.47466        -0.002514     -0.006637     -0.010449
      1.86610     -0.36257      4.87232        -0.068132      0.002185     -0.000842
     -2.07502      1.07747     12.21263        -0.009138      0.001062     -0.000775
     -5.85893     -1.31127      7.23994        -0.004808     -0.000434      0.000812
     -1.77243      5.90049      7.24357         0.002754      0.000409      0.007702
     -0.58992     -5.68990      8.18983        -0.002651     -0.010040      0.033361
      3.68623      0.91176      6.68119        -0.006733     -0.003650     -0.021157
      4.54502      3.40849      6.97603        -0.009783      0.000687     -0.006009
     -4.61963     -1.81439      8.16605        -0.007993      0.005704      0.002451
     -1.88138     -0.24180      8.20039        -0.007709      0.003253     -0.001668
     -1.87336     -0.30105     11.36600        -0.007811      0.002895     -0.002319
     -0.68059      5.05088      6.40008        -0.004915      0.005418     -0.000215
     -0.58958      1.94857      6.49210         0.006484     -0.007338      0.003690
     -0.54494      1.96608      3.33216        -0.001003     -0.001636     -0.004055
      0.72674     -1.93090      8.20588        -0.004258     -0.000087     -0.004181
      0.75987     -1.92894     11.42325        -0.005280      0.002019     -0.006263
      0.86665     -5.00308      8.29128        -0.007436     -0.001602      0.011200
      2.06535      0.25247      3.40396        -0.023131      0.005322     -0.000098
      4.91502      1.88277      6.47751        -0.008142      0.000280     -0.002999
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57884421 eV

  ML energy  without entropy=     -320.57884421  ML energy(sigma->0) =     -320.57884421

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.60310616 E(eV): -.32057884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      931  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50498   -12.91038   -14.52680     1.03853    -1.31346    -0.55201
  in kB     -26.89286   -25.70881   -28.92763     2.06805    -2.61552    -1.09923
  external pressure =      -27.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.18 kB
  Total+kin.   -26.893     -25.709     -28.928       2.068      -2.616      -1.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11066      0.25475      6.51300        -0.018443      0.000483     -0.002810
      0.37157     -4.04233      4.77835         0.022870      0.017711      0.004911
      1.27755     -2.97969      4.73059         0.105186     -0.059219     -0.008836
      0.74777     -2.00536      4.86226         0.057494      0.006919     -0.014684
     -2.18977      3.90853      8.64245         0.032819     -0.040483      0.000114
      1.98689     -3.04876      5.57392         0.019799     -0.026057      0.002453
     -5.04295     -1.68982      9.73317        -0.003562      0.009661      0.001592
     -4.22235     -3.35600      7.83792        -0.006567      0.002014      0.008527
     -3.35074     -0.84704      7.87195        -0.003382      0.000863     -0.002488
     -1.77197      0.13466      9.79298        -0.008965      0.004229     -0.000852
     -1.74863      1.36985      2.43423        -0.011731      0.002291      0.010330
     -1.74044      1.14807      7.36304        -0.002431      0.002418     -0.000835
     -0.95523      1.81922      4.90117         0.020555     -0.014328      0.001418
     -0.80946      3.52064      6.92902        -0.004501     -0.000428     -0.004750
     -0.74854     -1.32918      7.78358        -0.001098      0.004944      0.003083
     -0.52857     -1.03970     11.88854        -0.002293      0.003848     -0.005035
     -4.38794      2.01535      9.66660        -0.022765      0.071734      0.005066
      0.71464     -3.49490      7.68173        -0.012377     -0.002807      0.005473
      0.83408      5.58308      6.67655        -0.001605     -0.001643      0.000754
      0.78790      1.13740      2.95020         0.000705      0.009787     -0.024928
      0.89130     -1.85013      9.81584         0.004133      0.004750     -0.002756
      0.88039      1.45054      6.83788         0.001117      0.004409      0.024029
      1.43628     -4.94562      9.80295         0.007739      0.001051      0.002053
      1.91886     -1.18114      7.47461        -0.002528     -0.006618     -0.010454
      1.86580     -0.36256      4.87232        -0.068354      0.002203     -0.000856
     -2.07506      1.07747     12.21262        -0.009191      0.001045     -0.000782
     -5.85895     -1.31127      7.23995        -0.004823     -0.000437      0.000823
     -1.77242      5.90049      7.24360         0.002785      0.000446      0.007712
     -0.58993     -5.68994      8.18997        -0.002669     -0.010038      0.033527
      3.68620      0.91175      6.68110        -0.006748     -0.003664     -0.021277
      4.54498      3.40849      6.97601        -0.009804      0.000680     -0.006021
     -4.61965     -1.81437      8.16606        -0.008010      0.005692      0.002454
     -1.88140     -0.24179      8.20039        -0.007723      0.003241     -0.001674
     -1.87338     -0.30105     11.36599        -0.007833      0.002877     -0.002338
     -0.68061      5.05089      6.40008        -0.004933      0.005394     -0.000195
     -0.58956      1.94856      6.49211         0.006487     -0.007335      0.003680
     -0.54494      1.96608      3.33215        -0.001025     -0.001616     -0.004075
      0.72673     -1.93090      8.20587        -0.004264     -0.000086     -0.004181
      0.75986     -1.92893     11.42323        -0.005293      0.002012     -0.006268
      0.86664     -5.00308      8.29131        -0.007440     -0.001595      0.011246
      2.06529      0.25248      3.40396        -0.023195      0.005378     -0.000128
      4.91500      1.88277      6.47750        -0.008139      0.000274     -0.003025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57917517 eV

  ML energy  without entropy=     -320.57917517  ML energy(sigma->0) =     -320.57917517

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.60528609 E(eV): -.32057918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      932  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50629   -12.91199   -14.52772     1.03649    -1.31324    -0.55177
  in kB     -26.89546   -25.71201   -28.92946     2.06400    -2.61510    -1.09876
  external pressure =      -27.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.18 kB
  Total+kin.   -26.895     -25.712     -28.929       2.064      -2.615      -1.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11061      0.25475      6.51299        -0.018505      0.000506     -0.002801
      0.37170     -4.04223      4.77838         0.022876      0.017848      0.004935
      1.27816     -2.98003      4.73054         0.105508     -0.059455     -0.008885
      0.74910     -2.00520      4.86192         0.057735      0.006936     -0.014732
     -2.18901      3.90760      8.64246         0.032899     -0.040668      0.000112
      1.98735     -3.04937      5.57398         0.019854     -0.026186      0.002451
     -5.04296     -1.68978      9.73318        -0.003566      0.009608      0.001602
     -4.22238     -3.35599      7.83796        -0.006576      0.002016      0.008500
     -3.35076     -0.84704      7.87194        -0.003396      0.000866     -0.002473
     -1.77201      0.13468      9.79298        -0.008971      0.004239     -0.000858
     -1.74868      1.36986      2.43427        -0.011764      0.002276      0.010364
     -1.74045      1.14808      7.36303        -0.002417      0.002391     -0.000865
     -0.95514      1.81915      4.90118         0.020582     -0.014285      0.001416
     -0.80948      3.52064      6.92900        -0.004553     -0.000433     -0.004680
     -0.74854     -1.32916      7.78359        -0.001105      0.004932      0.003092
     -0.52858     -1.03968     11.88852        -0.002300      0.003852     -0.005042
     -4.38804      2.01566      9.66662        -0.022884      0.072042      0.005125
      0.71459     -3.49491      7.68175        -0.012380     -0.002811      0.005488
      0.83408      5.58308      6.67655        -0.001603     -0.001677      0.000734
      0.78791      1.13745      2.95009         0.000701      0.009826     -0.024965
      0.89132     -1.85011      9.81582         0.004142      0.004756     -0.002756
      0.88039      1.45056      6.83798         0.001129      0.004455      0.024032
      1.43632     -4.94562      9.80296         0.007797      0.001067      0.002057
      1.91885     -1.18117      7.47456        -0.002543     -0.006599     -0.010458
      1.86551     -0.36255      4.87232        -0.068576      0.002221     -0.000869
     -2.07510      1.07747     12.21262        -0.009245      0.001027     -0.000788
     -5.85897     -1.31128      7.23995        -0.004838     -0.000440      0.000836
     -1.77241      5.90049      7.24364         0.002815      0.000483      0.007721
     -0.58994     -5.68999      8.19012        -0.002687     -0.010035      0.033693
      3.68617      0.91173      6.68100        -0.006762     -0.003678     -0.021397
      4.54494      3.40849      6.97598        -0.009824      0.000672     -0.006032
     -4.61967     -1.81436      8.16606        -0.008028      0.005680      0.002457
     -1.88142     -0.24178      8.20039        -0.007736      0.003228     -0.001680
     -1.87340     -0.30104     11.36599        -0.007855      0.002860     -0.002358
     -0.68062      5.05091      6.40008        -0.004951      0.005370     -0.000175
     -0.58955      1.94854      6.49212         0.006489     -0.007332      0.003671
     -0.54495      1.96607      3.33214        -0.001047     -0.001596     -0.004096
      0.72672     -1.93090      8.20586        -0.004270     -0.000085     -0.004182
      0.75984     -1.92893     11.42321        -0.005307      0.002006     -0.006272
      0.86662     -5.00309      8.29134        -0.007445     -0.001588      0.011291
      2.06524      0.25249      3.40396        -0.023258      0.005434     -0.000159
      4.91498      1.88277      6.47749        -0.008136      0.000269     -0.003052
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57950766 eV

  ML energy  without entropy=     -320.57950766  ML energy(sigma->0) =     -320.57950766

      MLFF:  cpu time      0.0102: real time      0.0163
     LOOP+:  cpu time      0.0102: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.60746865 E(eV): -.32057951E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      933  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50760   -12.91360   -14.52863     1.03446    -1.31303    -0.55153
  in kB     -26.89806   -25.71521   -28.93128     2.05994    -2.61467    -1.09828
  external pressure =      -27.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.18 kB
  Total+kin.   -26.898     -25.715     -28.931       2.060      -2.615      -1.098
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11057      0.25475      6.51299        -0.018567      0.000529     -0.002792
      0.37183     -4.04213      4.77841         0.022881      0.017984      0.004959
      1.27877     -2.98037      4.73049         0.105830     -0.059691     -0.008935
      0.75043     -2.00504      4.86158         0.057977      0.006953     -0.014781
     -2.18825      3.90666      8.64246         0.032980     -0.040853      0.000110
      1.98781     -3.04997      5.57403         0.019909     -0.026316      0.002449
     -5.04298     -1.68973      9.73318        -0.003571      0.009554      0.001612
     -4.22241     -3.35598      7.83799        -0.006586      0.002017      0.008473
     -3.35077     -0.84703      7.87193        -0.003410      0.000869     -0.002458
     -1.77205      0.13469      9.79297        -0.008978      0.004248     -0.000864
     -1.74873      1.36987      2.43432        -0.011797      0.002262      0.010398
     -1.74046      1.14809      7.36303        -0.002404      0.002364     -0.000896
     -0.95506      1.81909      4.90119         0.020608     -0.014241      0.001414
     -0.80950      3.52064      6.92898        -0.004605     -0.000438     -0.004609
     -0.74855     -1.32914      7.78361        -0.001113      0.004920      0.003102
     -0.52859     -1.03966     11.88850        -0.002306      0.003857     -0.005050
     -4.38814      2.01597      9.66665        -0.023002      0.072352      0.005183
      0.71453     -3.49492      7.68177        -0.012383     -0.002815      0.005503
      0.83407      5.58307      6.67655        -0.001600     -0.001712      0.000714
      0.78791      1.13749      2.94998         0.000698      0.009865     -0.025002
      0.89134     -1.85009      9.81581         0.004151      0.004762     -0.002757
      0.88040      1.45058      6.83809         0.001140      0.004501      0.024036
      1.43635     -4.94561      9.80297         0.007855      0.001084      0.002061
      1.91883     -1.18120      7.47452        -0.002558     -0.006580     -0.010462
      1.86521     -0.36255      4.87231        -0.068798      0.002240     -0.000883
     -2.07514      1.07748     12.21262        -0.009299      0.001009     -0.000795
     -5.85899     -1.31128      7.23995        -0.004853     -0.000443      0.000848
     -1.77240      5.90049      7.24367         0.002845      0.000520      0.007730
     -0.58995     -5.69003      8.19026        -0.002705     -0.010033      0.033858
      3.68614      0.91171      6.68091        -0.006777     -0.003691     -0.021517
      4.54489      3.40850      6.97595        -0.009844      0.000664     -0.006044
     -4.61969     -1.81434      8.16607        -0.008045      0.005668      0.002460
     -1.88144     -0.24177      8.20038        -0.007750      0.003216     -0.001686
     -1.87342     -0.30103     11.36598        -0.007877      0.002843     -0.002378
     -0.68063      5.05092      6.40008        -0.004969      0.005346     -0.000154
     -0.58953      1.94852      6.49212         0.006492     -0.007328      0.003662
     -0.54495      1.96607      3.33213        -0.001070     -0.001575     -0.004117
      0.72671     -1.93090      8.20585        -0.004276     -0.000084     -0.004182
      0.75983     -1.92892     11.42320        -0.005320      0.002000     -0.006276
      0.86660     -5.00309      8.29137        -0.007449     -0.001582      0.011336
      2.06518      0.25251      3.40396        -0.023322      0.005491     -0.000191
      4.91496      1.88277      6.47749        -0.008133      0.000263     -0.003078
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.57984169 eV

  ML energy  without entropy=     -320.57984169  ML energy(sigma->0) =     -320.57984169

      MLFF:  cpu time      0.0102: real time      0.0152
     LOOP+:  cpu time      0.0102: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.60965384 E(eV): -.32057984E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      934  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50891   -12.91520   -14.52955     1.03241    -1.31281    -0.55129
  in kB     -26.90067   -25.71842   -28.93311     2.05587    -2.61424    -1.09780
  external pressure =      -27.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.18 kB
  Total+kin.   -26.901     -25.718     -28.933       2.056      -2.614      -1.098
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11052      0.25475      6.51298        -0.018630      0.000552     -0.002782
      0.37196     -4.04202      4.77844         0.022885      0.018120      0.004983
      1.27938     -2.98071      4.73044         0.106152     -0.059928     -0.008985
      0.75177     -2.00488      4.86124         0.058219      0.006969     -0.014830
     -2.18749      3.90572      8.64246         0.033061     -0.041039      0.000109
      1.98827     -3.05058      5.57409         0.019965     -0.026446      0.002447
     -5.04299     -1.68969      9.73319        -0.003575      0.009501      0.001622
     -4.22244     -3.35597      7.83803        -0.006595      0.002019      0.008446
     -3.35079     -0.84703      7.87192        -0.003425      0.000873     -0.002443
     -1.77209      0.13471      9.79297        -0.008984      0.004257     -0.000870
     -1.74879      1.36988      2.43436        -0.011830      0.002248      0.010432
     -1.74047      1.14810      7.36303        -0.002391      0.002337     -0.000926
     -0.95497      1.81903      4.90119         0.020635     -0.014197      0.001411
     -0.80952      3.52063      6.92896        -0.004658     -0.000443     -0.004539
     -0.74855     -1.32912      7.78362        -0.001121      0.004908      0.003112
     -0.52860     -1.03965     11.88848        -0.002313      0.003861     -0.005058
     -4.38824      2.01628      9.66667        -0.023120      0.072664      0.005242
      0.71448     -3.49494      7.68180        -0.012385     -0.002819      0.005518
      0.83406      5.58306      6.67656        -0.001598     -0.001747      0.000694
      0.78791      1.13753      2.94987         0.000694      0.009905     -0.025039
      0.89135     -1.85007      9.81580         0.004160      0.004768     -0.002757
      0.88040      1.45060      6.83819         0.001152      0.004548      0.024040
      1.43638     -4.94561      9.80298         0.007912      0.001100      0.002064
      1.91882     -1.18123      7.47447        -0.002572     -0.006561     -0.010466
      1.86491     -0.36254      4.87231        -0.069019      0.002260     -0.000898
     -2.07518      1.07748     12.21261        -0.009353      0.000991     -0.000801
     -5.85901     -1.31128      7.23996        -0.004869     -0.000446      0.000860
     -1.77238      5.90050      7.24370         0.002876      0.000557      0.007739
     -0.58996     -5.69007      8.19041        -0.002723     -0.010030      0.034024
      3.68611      0.91170      6.68082        -0.006791     -0.003705     -0.021637
      4.54485      3.40850      6.97593        -0.009865      0.000657     -0.006055
     -4.61971     -1.81433      8.16608        -0.008062      0.005656      0.002463
     -1.88146     -0.24177      8.20038        -0.007764      0.003204     -0.001692
     -1.87344     -0.30102     11.36598        -0.007899      0.002826     -0.002398
     -0.68064      5.05093      6.40008        -0.004987      0.005322     -0.000134
     -0.58951      1.94850      6.49213         0.006495     -0.007325      0.003652
     -0.54495      1.96606      3.33212        -0.001093     -0.001554     -0.004138
      0.72670     -1.93090      8.20584        -0.004282     -0.000084     -0.004183
      0.75982     -1.92892     11.42318        -0.005334      0.001993     -0.006281
      0.86658     -5.00309      8.29140        -0.007454     -0.001575      0.011382
      2.06512      0.25252      3.40396        -0.023386      0.005547     -0.000223
      4.91494      1.88277      6.47748        -0.008130      0.000258     -0.003104
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58017726 eV

  ML energy  without entropy=     -320.58017726  ML energy(sigma->0) =     -320.58017726

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.61184167 E(eV): -.32058018E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      935  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51022   -12.91681   -14.53047     1.03037    -1.31260    -0.55105
  in kB     -26.90329   -25.72162   -28.93495     2.05180    -2.61382    -1.09732
  external pressure =      -27.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.19 kB
  Total+kin.   -26.903     -25.722     -28.935       2.052      -2.614      -1.097
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11047      0.25475      6.51297        -0.018692      0.000575     -0.002772
      0.37210     -4.04192      4.77846         0.022889      0.018256      0.005006
      1.27999     -2.98106      4.73039         0.106476     -0.060166     -0.009035
      0.75310     -2.00472      4.86090         0.058461      0.006985     -0.014880
     -2.18673      3.90478      8.64246         0.033142     -0.041225      0.000107
      1.98872     -3.05118      5.57415         0.020020     -0.026577      0.002445
     -5.04301     -1.68965      9.73320        -0.003580      0.009447      0.001633
     -4.22247     -3.35597      7.83807        -0.006605      0.002021      0.008419
     -3.35080     -0.84703      7.87191        -0.003439      0.000876     -0.002428
     -1.77213      0.13473      9.79297        -0.008991      0.004267     -0.000877
     -1.74884      1.36989      2.43441        -0.011863      0.002233      0.010466
     -1.74048      1.14811      7.36302        -0.002378      0.002310     -0.000956
     -0.95488      1.81897      4.90120         0.020661     -0.014153      0.001409
     -0.80954      3.52063      6.92894        -0.004710     -0.000448     -0.004468
     -0.74856     -1.32910      7.78364        -0.001128      0.004896      0.003122
     -0.52861     -1.03963     11.88846        -0.002319      0.003865     -0.005066
     -4.38834      2.01659      9.66669        -0.023237      0.072976      0.005300
      0.71443     -3.49495      7.68182        -0.012388     -0.002824      0.005533
      0.83405      5.58306      6.67656        -0.001596     -0.001782      0.000674
      0.78792      1.13757      2.94977         0.000690      0.009944     -0.025076
      0.89137     -1.85005      9.81579         0.004169      0.004774     -0.002758
      0.88041      1.45062      6.83830         0.001163      0.004594      0.024043
      1.43642     -4.94560      9.80299         0.007970      0.001117      0.002068
      1.91881     -1.18125      7.47443        -0.002587     -0.006542     -0.010470
      1.86462     -0.36253      4.87230        -0.069241      0.002279     -0.000912
     -2.07522      1.07749     12.21261        -0.009406      0.000974     -0.000808
     -5.85903     -1.31128      7.23996        -0.004884     -0.000449      0.000872
     -1.77237      5.90050      7.24374         0.002906      0.000594      0.007748
     -0.58997     -5.69012      8.19056        -0.002741     -0.010028      0.034190
      3.68608      0.91168      6.68073        -0.006806     -0.003719     -0.021757
      4.54481      3.40850      6.97590        -0.009885      0.000649     -0.006067
     -4.61973     -1.81432      8.16608        -0.008080      0.005644      0.002466
     -1.88148     -0.24176      8.20037        -0.007778      0.003192     -0.001698
     -1.87346     -0.30102     11.36597        -0.007921      0.002808     -0.002418
     -0.68065      5.05095      6.40008        -0.005006      0.005298     -0.000114
     -0.58950      1.94848      6.49214         0.006498     -0.007321      0.003643
     -0.54495      1.96606      3.33211        -0.001115     -0.001533     -0.004159
      0.72669     -1.93090      8.20583        -0.004288     -0.000083     -0.004183
      0.75980     -1.92891     11.42317        -0.005348      0.001987     -0.006286
      0.86656     -5.00310      8.29142        -0.007458     -0.001569      0.011427
      2.06506      0.25254      3.40396        -0.023450      0.005605     -0.000255
      4.91492      1.88277      6.47747        -0.008127      0.000252     -0.003130
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58051439 eV

  ML energy  without entropy=     -320.58051439  ML energy(sigma->0) =     -320.58051439

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.61403214 E(eV): -.32058051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      936  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51154   -12.91842   -14.53140     1.02831    -1.31239    -0.55080
  in kB     -26.90591   -25.72483   -28.93679     2.04771    -2.61339    -1.09683
  external pressure =      -27.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.19 kB
  Total+kin.   -26.906     -25.725     -28.937       2.048      -2.613      -1.097
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11042      0.25476      6.51296        -0.018754      0.000599     -0.002761
      0.37223     -4.04182      4.77849         0.022894      0.018392      0.005029
      1.28060     -2.98140      4.73034         0.106800     -0.060405     -0.009085
      0.75444     -2.00456      4.86056         0.058704      0.007001     -0.014929
     -2.18597      3.90384      8.64247         0.033222     -0.041412      0.000105
      1.98918     -3.05179      5.57420         0.020075     -0.026708      0.002443
     -5.04302     -1.68961      9.73320        -0.003584      0.009393      0.001643
     -4.22249     -3.35596      7.83810        -0.006614      0.002023      0.008391
     -3.35082     -0.84702      7.87190        -0.003454      0.000879     -0.002412
     -1.77217      0.13475      9.79296        -0.008997      0.004276     -0.000883
     -1.74889      1.36990      2.43445        -0.011896      0.002219      0.010500
     -1.74049      1.14812      7.36302        -0.002365      0.002283     -0.000987
     -0.95479      1.81891      4.90120         0.020688     -0.014109      0.001407
     -0.80956      3.52063      6.92892        -0.004763     -0.000453     -0.004397
     -0.74856     -1.32908      7.78365        -0.001136      0.004884      0.003132
     -0.52862     -1.03961     11.88843        -0.002326      0.003869     -0.005073
     -4.38844      2.01691      9.66671        -0.023355      0.073289      0.005358
      0.71437     -3.49496      7.68185        -0.012391     -0.002828      0.005548
      0.83405      5.58305      6.67656        -0.001594     -0.001817      0.000654
      0.78792      1.13762      2.94966         0.000687      0.009984     -0.025113
      0.89139     -1.85003      9.81578         0.004178      0.004780     -0.002758
      0.88041      1.45064      6.83840         0.001175      0.004641      0.024047
      1.43645     -4.94560      9.80300         0.008028      0.001133      0.002072
      1.91880     -1.18128      7.47438        -0.002602     -0.006523     -0.010474
      1.86432     -0.36252      4.87230        -0.069462      0.002300     -0.000927
     -2.07526      1.07749     12.21261        -0.009460      0.000956     -0.000814
     -5.85905     -1.31128      7.23997        -0.004899     -0.000452      0.000884
     -1.77236      5.90050      7.24377         0.002936      0.000631      0.007757
     -0.58999     -5.69016      8.19070        -0.002759     -0.010026      0.034356
      3.68606      0.91167      6.68063        -0.006821     -0.003732     -0.021877
      4.54477      3.40850      6.97588        -0.009905      0.000641     -0.006078
     -4.61975     -1.81430      8.16609        -0.008097      0.005632      0.002469
     -1.88150     -0.24175      8.20037        -0.007792      0.003180     -0.001704
     -1.87348     -0.30101     11.36597        -0.007943      0.002791     -0.002438
     -0.68067      5.05096      6.40008        -0.005024      0.005273     -0.000093
     -0.58948      1.94846      6.49215         0.006500     -0.007318      0.003633
     -0.54496      1.96606      3.33210        -0.001138     -0.001512     -0.004181
      0.72668     -1.93090      8.20582        -0.004294     -0.000082     -0.004184
      0.75979     -1.92891     11.42315        -0.005361      0.001981     -0.006290
      0.86654     -5.00310      8.29145        -0.007463     -0.001563      0.011473
      2.06501      0.25255      3.40396        -0.023514      0.005662     -0.000288
      4.91490      1.88277      6.47746        -0.008124      0.000247     -0.003156
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58085306 eV

  ML energy  without entropy=     -320.58085306  ML energy(sigma->0) =     -320.58085306

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.61622527 E(eV): -.32058085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      937  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51285   -12.92003   -14.53232     1.02626    -1.31217    -0.55055
  in kB     -26.90853   -25.72803   -28.93863     2.04362    -2.61296    -1.09633
  external pressure =      -27.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.19 kB
  Total+kin.   -26.908     -25.728     -28.939       2.044      -2.613      -1.096
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11037      0.25476      6.51296        -0.018817      0.000622     -0.002750
      0.37236     -4.04171      4.77852         0.022900      0.018529      0.005052
      1.28121     -2.98175      4.73029         0.107125     -0.060645     -0.009136
      0.75578     -2.00440      4.86021         0.058948      0.007016     -0.014978
     -2.18521      3.90289      8.64247         0.033303     -0.041600      0.000104
      1.98964     -3.05240      5.57426         0.020130     -0.026839      0.002442
     -5.04304     -1.68957      9.73321        -0.003589      0.009339      0.001653
     -4.22252     -3.35595      7.83814        -0.006624      0.002025      0.008364
     -3.35083     -0.84702      7.87189        -0.003468      0.000883     -0.002397
     -1.77220      0.13477      9.79296        -0.009004      0.004286     -0.000889
     -1.74894      1.36991      2.43450        -0.011929      0.002204      0.010534
     -1.74050      1.14813      7.36302        -0.002352      0.002256     -0.001018
     -0.95470      1.81885      4.90121         0.020715     -0.014064      0.001404
     -0.80958      3.52063      6.92890        -0.004815     -0.000458     -0.004325
     -0.74857     -1.32906      7.78366        -0.001144      0.004872      0.003142
     -0.52863     -1.03960     11.88841        -0.002332      0.003872     -0.005081
     -4.38854      2.01722      9.66674        -0.023473      0.073603      0.005417
      0.71432     -3.49497      7.68187        -0.012394     -0.002832      0.005563
      0.83404      5.58304      6.67656        -0.001592     -0.001852      0.000634
      0.78792      1.13766      2.94955         0.000683      0.010024     -0.025150
      0.89141     -1.85001      9.81576         0.004188      0.004786     -0.002759
      0.88042      1.45066      6.83850         0.001186      0.004687      0.024051
      1.43649     -4.94559      9.80301         0.008085      0.001149      0.002075
      1.91879     -1.18131      7.47434        -0.002616     -0.006504     -0.010477
      1.86402     -0.36251      4.87230        -0.069683      0.002320     -0.000941
     -2.07530      1.07750     12.21260        -0.009514      0.000938     -0.000821
     -5.85907     -1.31129      7.23997        -0.004914     -0.000455      0.000896
     -1.77235      5.90050      7.24380         0.002966      0.000669      0.007766
     -0.59000     -5.69020      8.19085        -0.002778     -0.010023      0.034522
      3.68603      0.91165      6.68054        -0.006836     -0.003746     -0.021997
      4.54472      3.40851      6.97585        -0.009926      0.000634     -0.006090
     -4.61977     -1.81429      8.16609        -0.008115      0.005621      0.002472
     -1.88152     -0.24174      8.20037        -0.007806      0.003168     -0.001709
     -1.87350     -0.30100     11.36596        -0.007965      0.002774     -0.002458
     -0.68068      5.05097      6.40008        -0.005043      0.005249     -0.000072
     -0.58947      1.94845      6.49216         0.006503     -0.007314      0.003624
     -0.54496      1.96605      3.33209        -0.001161     -0.001490     -0.004202
      0.72667     -1.93090      8.20581        -0.004300     -0.000081     -0.004185
      0.75978     -1.92890     11.42314        -0.005375      0.001974     -0.006295
      0.86653     -5.00311      8.29148        -0.007468     -0.001556      0.011519
      2.06495      0.25256      3.40395        -0.023578      0.005720     -0.000322
      4.91488      1.88277      6.47746        -0.008120      0.000241     -0.003183
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58119330 eV

  ML energy  without entropy=     -320.58119330  ML energy(sigma->0) =     -320.58119330

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.61842105 E(eV): -.32058119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      938  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51418   -12.92164   -14.53325     1.02420    -1.31196    -0.55030
  in kB     -26.91117   -25.73124   -28.94047     2.03951    -2.61254    -1.09583
  external pressure =      -27.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.19 kB
  Total+kin.   -26.911     -25.731     -28.940       2.039      -2.613      -1.096
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11033      0.25476      6.51295        -0.018880      0.000645     -0.002738
      0.37249     -4.04161      4.77855         0.022905      0.018666      0.005075
      1.28182     -2.98209      4.73023         0.107451     -0.060885     -0.009187
      0.75712     -2.00424      4.85987         0.059192      0.007031     -0.015028
     -2.18445      3.90194      8.64247         0.033384     -0.041788      0.000102
      1.99010     -3.05301      5.57432         0.020185     -0.026971      0.002440
     -5.04305     -1.68953      9.73322        -0.003593      0.009285      0.001663
     -4.22255     -3.35594      7.83817        -0.006634      0.002027      0.008337
     -3.35085     -0.84701      7.87187        -0.003483      0.000886     -0.002382
     -1.77224      0.13479      9.79295        -0.009010      0.004296     -0.000895
     -1.74899      1.36992      2.43454        -0.011962      0.002190      0.010568
     -1.74051      1.14814      7.36301        -0.002339      0.002229     -0.001048
     -0.95461      1.81879      4.90122         0.020742     -0.014019      0.001402
     -0.80960      3.52063      6.92888        -0.004868     -0.000463     -0.004254
     -0.74857     -1.32903      7.78368        -0.001152      0.004860      0.003153
     -0.52864     -1.03958     11.88839        -0.002339      0.003876     -0.005089
     -4.38864      2.01754      9.66676        -0.023591      0.073917      0.005475
      0.71427     -3.49498      7.68189        -0.012397     -0.002837      0.005579
      0.83403      5.58303      6.67657        -0.001589     -0.001887      0.000614
      0.78793      1.13770      2.94944         0.000680      0.010064     -0.025188
      0.89143     -1.84999      9.81575         0.004197      0.004792     -0.002759
      0.88042      1.45068      6.83861         0.001198      0.004734      0.024056
      1.43652     -4.94559      9.80301         0.008143      0.001166      0.002079
      1.91878     -1.18134      7.47429        -0.002631     -0.006485     -0.010481
      1.86372     -0.36250      4.87229        -0.069905      0.002341     -0.000956
     -2.07534      1.07750     12.21260        -0.009569      0.000920     -0.000828
     -5.85909     -1.31129      7.23997        -0.004930     -0.000458      0.000908
     -1.77233      5.90051      7.24384         0.002996      0.000706      0.007775
     -0.59001     -5.69024      8.19100        -0.002796     -0.010021      0.034688
      3.68600      0.91163      6.68045        -0.006851     -0.003760     -0.022117
      4.54468      3.40851      6.97582        -0.009946      0.000626     -0.006102
     -4.61979     -1.81427      8.16610        -0.008133      0.005609      0.002475
     -1.88154     -0.24173      8.20036        -0.007820      0.003156     -0.001715
     -1.87352     -0.30100     11.36595        -0.007988      0.002756     -0.002478
     -0.68069      5.05099      6.40008        -0.005062      0.005224     -0.000052
     -0.58945      1.94843      6.49217         0.006505     -0.007311      0.003615
     -0.54496      1.96605      3.33208        -0.001184     -0.001469     -0.004223
      0.72666     -1.93090      8.20580        -0.004307     -0.000080     -0.004185
      0.75976     -1.92890     11.42312        -0.005389      0.001968     -0.006299
      0.86651     -5.00311      8.29151        -0.007473     -0.001550      0.011564
      2.06489      0.25258      3.40395        -0.023643      0.005778     -0.000356
      4.91486      1.88277      6.47745        -0.008117      0.000235     -0.003209
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58153511 eV

  ML energy  without entropy=     -320.58153511  ML energy(sigma->0) =     -320.58153511

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.62061950 E(eV): -.32058154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      939  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51550   -12.92325   -14.53418     1.02213    -1.31174    -0.55005
  in kB     -26.91380   -25.73444   -28.94232     2.03540    -2.61211    -1.09533
  external pressure =      -27.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.20 kB
  Total+kin.   -26.914     -25.734     -28.942       2.035      -2.612      -1.095
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11028      0.25476      6.51294        -0.018943      0.000669     -0.002725
      0.37262     -4.04150      4.77858         0.022911      0.018804      0.005097
      1.28243     -2.98244      4.73018         0.107778     -0.061127     -0.009238
      0.75847     -2.00408      4.85953         0.059437      0.007045     -0.015078
     -2.18369      3.90100      8.64247         0.033465     -0.041976      0.000100
      1.99056     -3.05362      5.57437         0.020240     -0.027103      0.002438
     -5.04307     -1.68949      9.73322        -0.003598      0.009231      0.001673
     -4.22258     -3.35593      7.83821        -0.006644      0.002030      0.008310
     -3.35086     -0.84701      7.87186        -0.003498      0.000889     -0.002366
     -1.77228      0.13480      9.79295        -0.009017      0.004305     -0.000901
     -1.74904      1.36993      2.43459        -0.011995      0.002175      0.010603
     -1.74052      1.14815      7.36301        -0.002325      0.002202     -0.001079
     -0.95452      1.81873      4.90122         0.020769     -0.013975      0.001399
     -0.80962      3.52062      6.92886        -0.004921     -0.000468     -0.004182
     -0.74858     -1.32901      7.78369        -0.001160      0.004848      0.003163
     -0.52865     -1.03956     11.88837        -0.002346      0.003880     -0.005097
     -4.38874      2.01785      9.66678        -0.023710      0.074232      0.005534
      0.71421     -3.49500      7.68192        -0.012400     -0.002841      0.005594
      0.83403      5.58302      6.67657        -0.001587     -0.001923      0.000594
      0.78793      1.13774      2.94933         0.000676      0.010104     -0.025225
      0.89144     -1.84997      9.81574         0.004206      0.004798     -0.002760
      0.88043      1.45070      6.83871         0.001209      0.004781      0.024060
      1.43655     -4.94559      9.80302         0.008201      0.001182      0.002083
      1.91877     -1.18137      7.47425        -0.002645     -0.006466     -0.010484
      1.86342     -0.36249      4.87229        -0.070125      0.002363     -0.000971
     -2.07538      1.07750     12.21260        -0.009623      0.000903     -0.000835
     -5.85911     -1.31129      7.23998        -0.004945     -0.000460      0.000921
     -1.77232      5.90051      7.24387         0.003026      0.000743      0.007784
     -0.59002     -5.69029      8.19115        -0.002814     -0.010018      0.034854
      3.68597      0.91162      6.68035        -0.006865     -0.003773     -0.022238
      4.54464      3.40851      6.97580        -0.009966      0.000618     -0.006113
     -4.61981     -1.81426      8.16611        -0.008151      0.005598      0.002479
     -1.88155     -0.24173      8.20036        -0.007834      0.003144     -0.001721
     -1.87354     -0.30099     11.36595        -0.008010      0.002739     -0.002498
     -0.68070      5.05100      6.40008        -0.005081      0.005199     -0.000031
     -0.58943      1.94841      6.49218         0.006508     -0.007307      0.003605
     -0.54496      1.96605      3.33207        -0.001207     -0.001447     -0.004245
      0.72665     -1.93090      8.20579        -0.004313     -0.000080     -0.004186
      0.75975     -1.92889     11.42311        -0.005402      0.001962     -0.006304
      0.86649     -5.00311      8.29154        -0.007478     -0.001544      0.011610
      2.06483      0.25259      3.40395        -0.023707      0.005836     -0.000391
      4.91484      1.88277      6.47744        -0.008114      0.000230     -0.003235
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58187850 eV

  ML energy  without entropy=     -320.58187850  ML energy(sigma->0) =     -320.58187850

      MLFF:  cpu time      0.0099: real time      0.0166
     LOOP+:  cpu time      0.0099: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.62282062 E(eV): -.32058188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      940  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51683   -12.92486   -14.53511     1.02006    -1.31153    -0.54980
  in kB     -26.91644   -25.73765   -28.94417     2.03127    -2.61168    -1.09482
  external pressure =      -27.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.20 kB
  Total+kin.   -26.916     -25.738     -28.944       2.031      -2.612      -1.095
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11023      0.25476      6.51294        -0.019006      0.000692     -0.002712
      0.37275     -4.04139      4.77861         0.022917      0.018941      0.005120
      1.28304     -2.98278      4.73013         0.108105     -0.061370     -0.009290
      0.75981     -2.00392      4.85919         0.059682      0.007059     -0.015127
     -2.18294      3.90005      8.64248         0.033545     -0.042166      0.000099
      1.99102     -3.05423      5.57443         0.020295     -0.027236      0.002436
     -5.04309     -1.68945      9.73323        -0.003603      0.009176      0.001684
     -4.22261     -3.35592      7.83825        -0.006654      0.002032      0.008282
     -3.35088     -0.84701      7.87185        -0.003513      0.000893     -0.002351
     -1.77232      0.13482      9.79295        -0.009024      0.004315     -0.000907
     -1.74909      1.36994      2.43463        -0.012028      0.002160      0.010637
     -1.74053      1.14816      7.36300        -0.002312      0.002174     -0.001110
     -0.95443      1.81867      4.90123         0.020796     -0.013929      0.001397
     -0.80964      3.52062      6.92884        -0.004974     -0.000474     -0.004109
     -0.74858     -1.32899      7.78370        -0.001168      0.004836      0.003173
     -0.52866     -1.03955     11.88835        -0.002352      0.003884     -0.005105
     -4.38884      2.01817      9.66681        -0.023828      0.074548      0.005593
      0.71416     -3.49501      7.68194        -0.012403     -0.002846      0.005609
      0.83402      5.58302      6.67657        -0.001585     -0.001958      0.000574
      0.78793      1.13779      2.94923         0.000672      0.010145     -0.025263
      0.89146     -1.84995      9.81573         0.004215      0.004805     -0.002760
      0.88043      1.45072      6.83881         0.001221      0.004828      0.024065
      1.43659     -4.94558      9.80303         0.008259      0.001198      0.002087
      1.91876     -1.18139      7.47420        -0.002660     -0.006447     -0.010488
      1.86313     -0.36248      4.87228        -0.070346      0.002385     -0.000986
     -2.07542      1.07751     12.21259        -0.009677      0.000885     -0.000842
     -5.85914     -1.31129      7.23998        -0.004960     -0.000463      0.000933
     -1.77231      5.90051      7.24390         0.003056      0.000780      0.007794
     -0.59003     -5.69033      8.19129        -0.002833     -0.010016      0.035021
      3.68594      0.91160      6.68026        -0.006880     -0.003787     -0.022358
      4.54460      3.40852      6.97577        -0.009987      0.000610     -0.006125
     -4.61982     -1.81425      8.16611        -0.008169      0.005586      0.002482
     -1.88157     -0.24172      8.20035        -0.007849      0.003132     -0.001727
     -1.87356     -0.30098     11.36594        -0.008033      0.002721     -0.002518
     -0.68072      5.05101      6.40008        -0.005100      0.005175     -0.000010
     -0.58942      1.94839      6.49219         0.006511     -0.007303      0.003596
     -0.54497      1.96604      3.33206        -0.001230     -0.001425     -0.004267
      0.72664     -1.93090      8.20578        -0.004320     -0.000079     -0.004187
      0.75974     -1.92889     11.42309        -0.005416      0.001956     -0.006309
      0.86647     -5.00312      8.29156        -0.007483     -0.001538      0.011656
      2.06478      0.25260      3.40395        -0.023772      0.005894     -0.000426
      4.91482      1.88277      6.47743        -0.008111      0.000224     -0.003261
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58222348 eV

  ML energy  without entropy=     -320.58222348  ML energy(sigma->0) =     -320.58222348

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.62502442 E(eV): -.32058222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      941  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51816   -12.92651   -14.53604     1.01800    -1.31132    -0.54954
  in kB     -26.91910   -25.74092   -28.94603     2.02717    -2.61126    -1.09431
  external pressure =      -27.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.20 kB
  Total+kin.   -26.919     -25.741     -28.946       2.027      -2.611      -1.094
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11018      0.25476      6.51293        -0.019069      0.000716     -0.002699
      0.37288     -4.04129      4.77864         0.022924      0.019079      0.005142
      1.28365     -2.98313      4.73008         0.108433     -0.061613     -0.009341
      0.76116     -2.00376      4.85885         0.059927      0.007073     -0.015177
     -2.18218      3.89909      8.64248         0.033628     -0.042360      0.000096
      1.99148     -3.05485      5.57448         0.020350     -0.027369      0.002434
     -5.04310     -1.68941      9.73324        -0.003607      0.009122      0.001694
     -4.22264     -3.35591      7.83828        -0.006664      0.002034      0.008255
     -3.35089     -0.84700      7.87184        -0.003528      0.000896     -0.002335
     -1.77236      0.13484      9.79294        -0.009030      0.004325     -0.000913
     -1.74914      1.36995      2.43468        -0.012061      0.002145      0.010672
     -1.74054      1.14817      7.36300        -0.002299      0.002147     -0.001141
     -0.95435      1.81861      4.90123         0.020823     -0.013884      0.001395
     -0.80966      3.52062      6.92882        -0.005027     -0.000479     -0.004037
     -0.74859     -1.32897      7.78372        -0.001176      0.004824      0.003184
     -0.52867     -1.03953     11.88833        -0.002359      0.003888     -0.005113
     -4.38894      2.01848      9.66683        -0.023946      0.074865      0.005651
      0.71411     -3.49502      7.68196        -0.012407     -0.002846      0.005626
      0.83401      5.58301      6.67657        -0.001583     -0.001993      0.000554
      0.78793      1.13783      2.94912         0.000669      0.010186     -0.025301
      0.89148     -1.84993      9.81572         0.004225      0.004811     -0.002761
      0.88044      1.45074      6.83891         0.001232      0.004875      0.024070
      1.43662     -4.94558      9.80304         0.008316      0.001214      0.002090
      1.91874     -1.18142      7.47416        -0.002675     -0.006428     -0.010491
      1.86283     -0.36247      4.87228        -0.070566      0.002407     -0.001002
     -2.07546      1.07751     12.21259        -0.009731      0.000867     -0.000848
     -5.85916     -1.31129      7.23998        -0.004976     -0.000466      0.000945
     -1.77230      5.90052      7.24394         0.003086      0.000817      0.007803
     -0.59004     -5.69037      8.19144        -0.002851     -0.010013      0.035187
      3.68591      0.91159      6.68016        -0.006895     -0.003800     -0.022478
      4.54455      3.40852      6.97575        -0.010007      0.000603     -0.006137
     -4.61984     -1.81423      8.16612        -0.008187      0.005575      0.002486
     -1.88159     -0.24171      8.20035        -0.007863      0.003120     -0.001733
     -1.87358     -0.30098     11.36594        -0.008056      0.002704     -0.002538
     -0.68073      5.05102      6.40008        -0.005119      0.005150      0.000012
     -0.58940      1.94838      6.49220         0.006513     -0.007299      0.003587
     -0.54497      1.96604      3.33205        -0.001253     -0.001403     -0.004288
      0.72663     -1.93090      8.20577        -0.004326     -0.000078     -0.004187
      0.75973     -1.92888     11.42308        -0.005430      0.001949     -0.006314
      0.86645     -5.00312      8.29159        -0.007488     -0.001532      0.011702
      2.06472      0.25262      3.40395        -0.023837      0.005953     -0.000461
      4.91480      1.88277      6.47742        -0.008108      0.000218     -0.003287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58257004 eV

  ML energy  without entropy=     -320.58257004  ML energy(sigma->0) =     -320.58257004

      MLFF:  cpu time      0.0103: real time      0.0408
     LOOP+:  cpu time      0.0103: real time      0.0408

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.62723090 E(eV): -.32058257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      942  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51949   -12.92812   -14.53697     1.01592    -1.31110    -0.54928
  in kB     -26.92175   -25.74414   -28.94788     2.02303    -2.61083    -1.09379
  external pressure =      -27.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.20 kB
  Total+kin.   -26.922     -25.744     -28.948       2.023      -2.611      -1.094
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11014      0.25476      6.51292        -0.019132      0.000739     -0.002685
      0.37301     -4.04118      4.77867         0.022930      0.019218      0.005164
      1.28426     -2.98348      4.73003         0.108762     -0.061858     -0.009393
      0.76251     -2.00360      4.85851         0.060173      0.007086     -0.015227
     -2.18142      3.89814      8.64248         0.033708     -0.042550      0.000095
      1.99194     -3.05547      5.57454         0.020404     -0.027502      0.002433
     -5.04312     -1.68937      9.73325        -0.003612      0.009067      0.001705
     -4.22266     -3.35590      7.83832        -0.006674      0.002036      0.008227
     -3.35091     -0.84700      7.87183        -0.003542      0.000899     -0.002319
     -1.77240      0.13486      9.79294        -0.009037      0.004335     -0.000919
     -1.74919      1.36996      2.43472        -0.012094      0.002131      0.010706
     -1.74055      1.14818      7.36299        -0.002286      0.002120     -0.001172
     -0.95426      1.81855      4.90124         0.020850     -0.013839      0.001392
     -0.80968      3.52062      6.92881        -0.005080     -0.000484     -0.003964
     -0.74859     -1.32895      7.78373        -0.001184      0.004812      0.003194
     -0.52868     -1.03951     11.88830        -0.002366      0.003892     -0.005122
     -4.38904      2.01880      9.66685        -0.024064      0.075182      0.005710
      0.71405     -3.49503      7.68199        -0.012410     -0.002850      0.005641
      0.83401      5.58300      6.67658        -0.001582     -0.002028      0.000533
      0.78794      1.13787      2.94901         0.000665      0.010227     -0.025339
      0.89150     -1.84991      9.81571         0.004234      0.004817     -0.002761
      0.88044      1.45076      6.83902         0.001244      0.004922      0.024074
      1.43666     -4.94557      9.80305         0.008374      0.001230      0.002094
      1.91873     -1.18145      7.47412        -0.002689     -0.006409     -0.010494
      1.86253     -0.36246      4.87228        -0.070786      0.002430     -0.001017
     -2.07550      1.07752     12.21259        -0.009786      0.000849     -0.000855
     -5.85918     -1.31130      7.23999        -0.004992     -0.000468      0.000958
     -1.77228      5.90052      7.24397         0.003115      0.000855      0.007812
     -0.59006     -5.69042      8.19159        -0.002870     -0.010011      0.035353
      3.68588      0.91157      6.68007        -0.006910     -0.003813     -0.022599
      4.54451      3.40852      6.97572        -0.010027      0.000595     -0.006149
     -4.61986     -1.81422      8.16612        -0.008205      0.005564      0.002489
     -1.88161     -0.24170      8.20034        -0.007878      0.003108     -0.001739
     -1.87360     -0.30097     11.36593        -0.008078      0.002686     -0.002559
     -0.68074      5.05104      6.40008        -0.005138      0.005125      0.000033
     -0.58939      1.94836      6.49220         0.006516     -0.007296      0.003577
     -0.54497      1.96603      3.33204        -0.001276     -0.001381     -0.004310
      0.72661     -1.93090      8.20576        -0.004333     -0.000078     -0.004188
      0.75971     -1.92888     11.42306        -0.005444      0.001943     -0.006318
      0.86643     -5.00312      8.29162        -0.007493     -0.001525      0.011748
      2.06466      0.25263      3.40395        -0.023902      0.006012     -0.000498
      4.91478      1.88278      6.47742        -0.008105      0.000212     -0.003313
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58291821 eV

  ML energy  without entropy=     -320.58291821  ML energy(sigma->0) =     -320.58291821

      MLFF:  cpu time      0.0103: real time      0.0163
     LOOP+:  cpu time      0.0103: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.62944008 E(eV): -.32058292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      943  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52083   -12.92974   -14.53790     1.01384    -1.31089    -0.54901
  in kB     -26.92441   -25.74737   -28.94974     2.01888    -2.61041    -1.09327
  external pressure =      -27.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.21 kB
  Total+kin.   -26.924     -25.747     -28.950       2.019      -2.610      -1.093
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11009      0.25477      6.51292        -0.019195      0.000763     -0.002670
      0.37314     -4.04107      4.77869         0.022937      0.019356      0.005185
      1.28487     -2.98382      4.72997         0.109091     -0.062103     -0.009445
      0.76386     -2.00344      4.85816         0.060420      0.007099     -0.015278
     -2.18066      3.89718      8.64248         0.033789     -0.042742      0.000094
      1.99240     -3.05608      5.57459         0.020459     -0.027636      0.002431
     -5.04313     -1.68933      9.73325        -0.003617      0.009013      0.001715
     -4.22269     -3.35590      7.83835        -0.006684      0.002039      0.008200
     -3.35092     -0.84700      7.87182        -0.003557      0.000903     -0.002304
     -1.77243      0.13488      9.79294        -0.009044      0.004345     -0.000925
     -1.74924      1.36997      2.43477        -0.012128      0.002116      0.010741
     -1.74056      1.14819      7.36299        -0.002273      0.002093     -0.001203
     -0.95417      1.81849      4.90125         0.020878     -0.013793      0.001390
     -0.80970      3.52062      6.92879        -0.005134     -0.000489     -0.003891
     -0.74860     -1.32893      7.78374        -0.001192      0.004800      0.003205
     -0.52869     -1.03950     11.88828        -0.002373      0.003895     -0.005130
     -4.38914      2.01911      9.66688        -0.024183      0.075501      0.005768
      0.71400     -3.49504      7.68201        -0.012414     -0.002854      0.005657
      0.83400      5.58299      6.67658        -0.001580     -0.002064      0.000513
      0.78794      1.13792      2.94891         0.000662      0.010268     -0.025377
      0.89152     -1.84989      9.81569         0.004244      0.004824     -0.002762
      0.88045      1.45078      6.83912         0.001255      0.004970      0.024079
      1.43669     -4.94556      9.80306         0.008432      0.001245      0.002098
      1.91872     -1.18148      7.47407        -0.002704     -0.006390     -0.010498
      1.86223     -0.36245      4.87227        -0.071006      0.002453     -0.001033
     -2.07554      1.07752     12.21258        -0.009841      0.000832     -0.000862
     -5.85920     -1.31130      7.23999        -0.005007     -0.000471      0.000970
     -1.77227      5.90052      7.24400         0.003145      0.000892      0.007821
     -0.59007     -5.69046      8.19174        -0.002888     -0.010008      0.035520
      3.68585      0.91155      6.67997        -0.006925     -0.003827     -0.022719
      4.54447      3.40852      6.97569        -0.010047      0.000587     -0.006161
     -4.61988     -1.81421      8.16613        -0.008223      0.005553      0.002493
     -1.88163     -0.24170      8.20034        -0.007892      0.003096     -0.001744
     -1.87362     -0.30096     11.36592        -0.008101      0.002669     -0.002579
     -0.68075      5.05105      6.40008        -0.005158      0.005100      0.000054
     -0.58937      1.94834      6.49221         0.006518     -0.007292      0.003568
     -0.54498      1.96603      3.33203        -0.001300     -0.001358     -0.004332
      0.72660     -1.93090      8.20575        -0.004340     -0.000077     -0.004189
      0.75970     -1.92887     11.42305        -0.005457      0.001937     -0.006323
      0.86642     -5.00313      8.29165        -0.007498     -0.001519      0.011794
      2.06460      0.25265      3.40395        -0.023968      0.006071     -0.000534
      4.91476      1.88278      6.47741        -0.008102      0.000206     -0.003339
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58326799 eV

  ML energy  without entropy=     -320.58326799  ML energy(sigma->0) =     -320.58326799

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.63165197 E(eV): -.32058327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      944  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52217   -12.93137   -14.53884     1.01175    -1.31067    -0.54875
  in kB     -26.92708   -25.75060   -28.95161     2.01473    -2.60998    -1.09274
  external pressure =      -27.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.21 kB
  Total+kin.   -26.927     -25.751     -28.952       2.015      -2.610      -1.093
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.11004      0.25477      6.51291        -0.019259      0.000786     -0.002655
      0.37327     -4.04097      4.77872         0.022944      0.019495      0.005207
      1.28548     -2.98417      4.72992         0.109422     -0.062350     -0.009498
      0.76522     -2.00328      4.85782         0.060667      0.007112     -0.015328
     -2.17990      3.89623      8.64248         0.033870     -0.042934      0.000093
      1.99286     -3.05670      5.57465         0.020514     -0.027771      0.002429
     -5.04315     -1.68929      9.73326        -0.003621      0.008958      0.001726
     -4.22272     -3.35589      7.83839        -0.006694      0.002041      0.008172
     -3.35094     -0.84699      7.87181        -0.003572      0.000906     -0.002288
     -1.77247      0.13490      9.79293        -0.009050      0.004356     -0.000932
     -1.74930      1.36997      2.43481        -0.012161      0.002101      0.010775
     -1.74057      1.14820      7.36298        -0.002260      0.002065     -0.001234
     -0.95408      1.81843      4.90125         0.020905     -0.013747      0.001388
     -0.80972      3.52061      6.92877        -0.005187     -0.000494     -0.003817
     -0.74860     -1.32891      7.78376        -0.001200      0.004788      0.003215
     -0.52870     -1.03948     11.88826        -0.002380      0.003899     -0.005138
     -4.38924      2.01943      9.66690        -0.024301      0.075820      0.005827
      0.71395     -3.49506      7.68204        -0.012417     -0.002858      0.005673
      0.83399      5.58298      6.67658        -0.001578     -0.002099      0.000493
      0.78794      1.13796      2.94880         0.000658      0.010309     -0.025415
      0.89153     -1.84987      9.81568         0.004253      0.004830     -0.002762
      0.88045      1.45080      6.83922         0.001267      0.005017      0.024085
      1.43673     -4.94556      9.80307         0.008490      0.001261      0.002102
      1.91871     -1.18150      7.47403        -0.002718     -0.006371     -0.010501
      1.86193     -0.36244      4.87227        -0.071226      0.002476     -0.001049
     -2.07559      1.07752     12.21258        -0.009895      0.000814     -0.000869
     -5.85922     -1.31130      7.24000        -0.005023     -0.000473      0.000983
     -1.77226      5.90053      7.24403         0.003175      0.000929      0.007830
     -0.59008     -5.69050      8.19189        -0.002907     -0.010006      0.035686
      3.68582      0.91154      6.67988        -0.006941     -0.003840     -0.022840
      4.54443      3.40853      6.97567        -0.010067      0.000580     -0.006172
     -4.61990     -1.81419      8.16614        -0.008242      0.005542      0.002496
     -1.88165     -0.24169      8.20034        -0.007907      0.003084     -0.001750
     -1.87364     -0.30096     11.36592        -0.008124      0.002651     -0.002599
     -0.68076      5.05106      6.40008        -0.005177      0.005074      0.000076
     -0.58936      1.94832      6.49222         0.006520     -0.007288      0.003559
     -0.54498      1.96603      3.33202        -0.001323     -0.001336     -0.004354
      0.72659     -1.93090      8.20574        -0.004347     -0.000076     -0.004190
      0.75969     -1.92887     11.42303        -0.005471      0.001931     -0.006328
      0.86640     -5.00313      8.29168        -0.007503     -0.001513      0.011840
      2.06455      0.25266      3.40395        -0.024033      0.006130     -0.000572
      4.91474      1.88278      6.47740        -0.008099      0.000200     -0.003365
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58361938 eV

  ML energy  without entropy=     -320.58361938  ML energy(sigma->0) =     -320.58361938

      MLFF:  cpu time      0.0152: real time      0.0155
     LOOP+:  cpu time      0.0153: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.63386655 E(eV): -.32058362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      945  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52351   -12.93299   -14.53978     1.00966    -1.31046    -0.54848
  in kB     -26.92975   -25.75384   -28.95348     2.01057    -2.60955    -1.09221
  external pressure =      -27.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.21 kB
  Total+kin.   -26.930     -25.754     -28.953       2.011      -2.610      -1.092
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10999      0.25477      6.51290        -0.019322      0.000810     -0.002639
      0.37340     -4.04086      4.77875         0.022951      0.019634      0.005228
      1.28609     -2.98452      4.72987         0.109752     -0.062597     -0.009551
      0.76658     -2.00312      4.85748         0.060914      0.007124     -0.015379
     -2.17914      3.89527      8.64249         0.033951     -0.043127      0.000091
      1.99332     -3.05732      5.57470         0.020569     -0.027905      0.002428
     -5.04316     -1.68926      9.73327        -0.003626      0.008903      0.001737
     -4.22275     -3.35588      7.83842        -0.006704      0.002043      0.008144
     -3.35095     -0.84699      7.87180        -0.003587      0.000910     -0.002272
     -1.77251      0.13491      9.79293        -0.009057      0.004366     -0.000938
     -1.74935      1.36998      2.43486        -0.012194      0.002086      0.010810
     -1.74058      1.14821      7.36298        -0.002247      0.002038     -0.001265
     -0.95399      1.81837      4.90126         0.020933     -0.013701      0.001385
     -0.80975      3.52061      6.92876        -0.005241     -0.000500     -0.003744
     -0.74861     -1.32889      7.78377        -0.001209      0.004776      0.003226
     -0.52871     -1.03946     11.88824        -0.002387      0.003902     -0.005146
     -4.38935      2.01975      9.66693        -0.024420      0.076140      0.005885
      0.71390     -3.49507      7.68206        -0.012421     -0.002862      0.005689
      0.83399      5.58297      6.67658        -0.001576     -0.002134      0.000473
      0.78795      1.13800      2.94869         0.000655      0.010351     -0.025453
      0.89155     -1.84985      9.81567         0.004263      0.004837     -0.002763
      0.88046      1.45082      6.83932         0.001278      0.005064      0.024090
      1.43676     -4.94555      9.80308         0.008548      0.001277      0.002106
      1.91870     -1.18153      7.47398        -0.002732     -0.006352     -0.010503
      1.86163     -0.36243      4.87226        -0.071445      0.002500     -0.001065
     -2.07563      1.07753     12.21258        -0.009950      0.000796     -0.000876
     -5.85924     -1.31130      7.24000        -0.005039     -0.000475      0.000995
     -1.77224      5.90053      7.24407         0.003204      0.000966      0.007839
     -0.59009     -5.69054      8.19204        -0.002925     -0.010004      0.035853
      3.68579      0.91152      6.67978        -0.006956     -0.003853     -0.022960
      4.54438      3.40853      6.97564        -0.010087      0.000572     -0.006184
     -4.61992     -1.81418      8.16614        -0.008260      0.005531      0.002500
     -1.88167     -0.24168      8.20033        -0.007922      0.003073     -0.001756
     -1.87365     -0.30095     11.36591        -0.008147      0.002634     -0.002619
     -0.68078      5.05107      6.40008        -0.005197      0.005049      0.000098
     -0.58934      1.94831      6.49223         0.006523     -0.007284      0.003549
     -0.54498      1.96602      3.33201        -0.001346     -0.001313     -0.004376
      0.72658     -1.93090      8.20573        -0.004354     -0.000075     -0.004190
      0.75967     -1.92886     11.42302        -0.005485      0.001925     -0.006333
      0.86638     -5.00313      8.29170        -0.007509     -0.001507      0.011886
      2.06449      0.25268      3.40395        -0.024099      0.006190     -0.000610
      4.91472      1.88278      6.47739        -0.008095      0.000194     -0.003391
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58397239 eV

  ML energy  without entropy=     -320.58397239  ML energy(sigma->0) =     -320.58397239

      MLFF:  cpu time      0.0175: real time      0.0177
     LOOP+:  cpu time      0.0175: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.63608385 E(eV): -.32058397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      946  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52485   -12.93462   -14.54072     1.00757    -1.31024    -0.54821
  in kB     -26.93243   -25.75709   -28.95535     2.00640    -2.60913    -1.09167
  external pressure =      -27.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.21 kB
  Total+kin.   -26.932     -25.757     -28.955       2.006      -2.609      -1.092
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10994      0.25477      6.51290        -0.019386      0.000833     -0.002623
      0.37352     -4.04075      4.77878         0.022959      0.019773      0.005250
      1.28670     -2.98487      4.72981         0.110084     -0.062845     -0.009604
      0.76793     -2.00296      4.85713         0.061162      0.007135     -0.015429
     -2.17838      3.89430      8.64249         0.034032     -0.043321      0.000090
      1.99378     -3.05794      5.57476         0.020623     -0.028040      0.002426
     -5.04318     -1.68922      9.73327        -0.003631      0.008848      0.001747
     -4.22278     -3.35587      7.83846        -0.006715      0.002046      0.008117
     -3.35097     -0.84698      7.87180        -0.003602      0.000913     -0.002256
     -1.77255      0.13493      9.79292        -0.009064      0.004376     -0.000944
     -1.74940      1.36999      2.43490        -0.012228      0.002070      0.010845
     -1.74059      1.14822      7.36297        -0.002234      0.002011     -0.001296
     -0.95391      1.81831      4.90126         0.020960     -0.013655      0.001383
     -0.80977      3.52061      6.92874        -0.005294     -0.000505     -0.003670
     -0.74861     -1.32887      7.78378        -0.001217      0.004764      0.003237
     -0.52872     -1.03945     11.88822        -0.002394      0.003906     -0.005154
     -4.38945      2.02007      9.66695        -0.024538      0.076461      0.005944
      0.71385     -3.49508      7.68208        -0.012424     -0.002866      0.005705
      0.83398      5.58297      6.67659        -0.001574     -0.002170      0.000452
      0.78795      1.13805      2.94859         0.000651      0.010393     -0.025491
      0.89157     -1.84983      9.81566         0.004272      0.004843     -0.002763
      0.88047      1.45085      6.83942         0.001289      0.005112      0.024096
      1.43680     -4.94555      9.80308         0.008605      0.001292      0.002109
      1.91869     -1.18156      7.47394        -0.002747     -0.006332     -0.010506
      1.86133     -0.36242      4.87226        -0.071664      0.002524     -0.001081
     -2.07567      1.07753     12.21257        -0.010005      0.000779     -0.000883
     -5.85926     -1.31130      7.24000        -0.005055     -0.000478      0.001008
     -1.77223      5.90053      7.24410         0.003234      0.001004      0.007848
     -0.59011     -5.69058      8.19219        -0.002944     -0.010001      0.036020
      3.68576      0.91151      6.67969        -0.006971     -0.003867     -0.023081
      4.54434      3.40853      6.97562        -0.010107      0.000564     -0.006196
     -4.61994     -1.81417      8.16615        -0.008279      0.005521      0.002504
     -1.88169     -0.24167      8.20033        -0.007937      0.003061     -0.001762
     -1.87367     -0.30094     11.36590        -0.008170      0.002616     -0.002640
     -0.68079      5.05109      6.40008        -0.005217      0.005024      0.000120
     -0.58933      1.94829      6.49224         0.006525     -0.007280      0.003540
     -0.54499      1.96602      3.33200        -0.001370     -0.001290     -0.004398
      0.72657     -1.93090      8.20572        -0.004361     -0.000074     -0.004191
      0.75966     -1.92886     11.42300        -0.005499      0.001919     -0.006338
      0.86636     -5.00314      8.29173        -0.007514     -0.001501      0.011932
      2.06443      0.25269      3.40395        -0.024165      0.006250     -0.000648
      4.91471      1.88278      6.47738        -0.008092      0.000188     -0.003417
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58432702 eV

  ML energy  without entropy=     -320.58432702  ML energy(sigma->0) =     -320.58432702

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.63830386 E(eV): -.32058433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      947  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52620   -12.93626   -14.54166     1.00548    -1.31003    -0.54794
  in kB     -26.93511   -25.76034   -28.95723     2.00223    -2.60870    -1.09113
  external pressure =      -27.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.22 kB
  Total+kin.   -26.935     -25.760     -28.957       2.002      -2.609      -1.091
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10990      0.25477      6.51289        -0.019450      0.000857     -0.002607
      0.37365     -4.04064      4.77881         0.022967      0.019912      0.005271
      1.28732     -2.98522      4.72976         0.110416     -0.063095     -0.009657
      0.76930     -2.00280      4.85679         0.061411      0.007147     -0.015480
     -2.17762      3.89334      8.64249         0.034113     -0.043516      0.000089
      1.99423     -3.05857      5.57481         0.020678     -0.028176      0.002424
     -5.04319     -1.68918      9.73328        -0.003636      0.008792      0.001758
     -4.22280     -3.35586      7.83849        -0.006725      0.002049      0.008089
     -3.35098     -0.84698      7.87179        -0.003618      0.000917     -0.002240
     -1.77259      0.13495      9.79292        -0.009071      0.004387     -0.000950
     -1.74945      1.37000      2.43495        -0.012261      0.002055      0.010880
     -1.74060      1.14822      7.36297        -0.002221      0.001983     -0.001328
     -0.95382      1.81826      4.90127         0.020988     -0.013608      0.001380
     -0.80979      3.52061      6.92872        -0.005348     -0.000510     -0.003596
     -0.74862     -1.32885      7.78380        -0.001225      0.004752      0.003248
     -0.52873     -1.03943     11.88820        -0.002401      0.003910     -0.005162
     -4.38955      2.02039      9.66697        -0.024657      0.076782      0.006002
      0.71379     -3.49509      7.68211        -0.012428     -0.002869      0.005721
      0.83397      5.58296      6.67659        -0.001573     -0.002205      0.000432
      0.78795      1.13809      2.94848         0.000647      0.010435     -0.025530
      0.89159     -1.84980      9.81565         0.004282      0.004850     -0.002764
      0.88047      1.45087      6.83952         0.001301      0.005160      0.024101
      1.43684     -4.94554      9.80309         0.008663      0.001307      0.002113
      1.91868     -1.18158      7.47389        -0.002761     -0.006313     -0.010509
      1.86104     -0.36240      4.87225        -0.071883      0.002549     -0.001097
     -2.07571      1.07753     12.21257        -0.010060      0.000761     -0.000891
     -5.85928     -1.31131      7.24001        -0.005071     -0.000480      0.001021
     -1.77222      5.90054      7.24413         0.003264      0.001041      0.007857
     -0.59012     -5.69063      8.19234        -0.002963     -0.009999      0.036186
      3.68573      0.91149      6.67959        -0.006986     -0.003880     -0.023202
      4.54430      3.40853      6.97559        -0.010127      0.000557     -0.006208
     -4.61996     -1.81415      8.16615        -0.008297      0.005510      0.002508
     -1.88171     -0.24167      8.20032        -0.007952      0.003049     -0.001767
     -1.87369     -0.30094     11.36590        -0.008193      0.002599     -0.002660
     -0.68080      5.05110      6.40008        -0.005237      0.004998      0.000142
     -0.58931      1.94827      6.49225         0.006528     -0.007276      0.003530
     -0.54499      1.96602      3.33199        -0.001394     -0.001267     -0.004420
      0.72656     -1.93090      8.20571        -0.004368     -0.000074     -0.004192
      0.75965     -1.92885     11.42299        -0.005513      0.001912     -0.006343
      0.86634     -5.00314      8.29176        -0.007520     -0.001495      0.011978
      2.06437      0.25271      3.40394        -0.024231      0.006310     -0.000687
      4.91469      1.88278      6.47738        -0.008089      0.000182     -0.003443
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58468329 eV

  ML energy  without entropy=     -320.58468329  ML energy(sigma->0) =     -320.58468329

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.64052660 E(eV): -.32058468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      948  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52755   -12.93789   -14.54261     1.00338    -1.30982    -0.54767
  in kB     -26.93780   -25.76360   -28.95911     1.99805    -2.60827    -1.09059
  external pressure =      -27.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.22 kB
  Total+kin.   -26.938     -25.764     -28.959       1.998      -2.608      -1.091
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10985      0.25478      6.51288        -0.019514      0.000881     -0.002590
      0.37378     -4.04053      4.77884         0.022975      0.020052      0.005292
      1.28793     -2.98557      4.72971         0.110749     -0.063345     -0.009710
      0.77066     -2.00264      4.85645         0.061660      0.007158     -0.015531
     -2.17686      3.89238      8.64249         0.034194     -0.043712      0.000087
      1.99469     -3.05919      5.57486         0.020733     -0.028312      0.002423
     -5.04321     -1.68914      9.73329        -0.003641      0.008737      0.001769
     -4.22283     -3.35585      7.83852        -0.006736      0.002051      0.008061
     -3.35100     -0.84698      7.87178        -0.003633      0.000920     -0.002224
     -1.77262      0.13497      9.79292        -0.009077      0.004397     -0.000956
     -1.74950      1.37001      2.43499        -0.012295      0.002040      0.010915
     -1.74061      1.14823      7.36296        -0.002208      0.001956     -0.001359
     -0.95373      1.81820      4.90128         0.021015     -0.013562      0.001378
     -0.80981      3.52061      6.92871        -0.005402     -0.000516     -0.003521
     -0.74862     -1.32883      7.78381        -0.001234      0.004740      0.003258
     -0.52874     -1.03941     11.88817        -0.002408      0.003913     -0.005170
     -4.38965      2.02071      9.66700        -0.024775      0.077105      0.006061
      0.71374     -3.49510      7.68213        -0.012432     -0.002872      0.005738
      0.83397      5.58295      6.67659        -0.001571     -0.002241      0.000411
      0.78795      1.13813      2.94837         0.000644      0.010477     -0.025568
      0.89160     -1.84978      9.81564         0.004291      0.004856     -0.002764
      0.88048      1.45089      6.83962         0.001312      0.005207      0.024107
      1.43687     -4.94554      9.80310         0.008721      0.001323      0.002117
      1.91867     -1.18161      7.47385        -0.002775     -0.006294     -0.010511
      1.86074     -0.36239      4.87225        -0.072101      0.002574     -0.001113
     -2.07575      1.07754     12.21256        -0.010115      0.000743     -0.000898
     -5.85930     -1.31131      7.24001        -0.005087     -0.000482      0.001033
     -1.77220      5.90054      7.24417         0.003293      0.001079      0.007866
     -0.59013     -5.69067      8.19249        -0.002981     -0.009996      0.036353
      3.68571      0.91147      6.67949        -0.007002     -0.003893     -0.023322
      4.54426      3.40854      6.97556        -0.010147      0.000549     -0.006220
     -4.61998     -1.81414      8.16616        -0.008316      0.005500      0.002511
     -1.88173     -0.24166      8.20032        -0.007967      0.003038     -0.001773
     -1.87371     -0.30093     11.36589        -0.008217      0.002581     -0.002680
     -0.68081      5.05111      6.40008        -0.005257      0.004973      0.000164
     -0.58929      1.94825      6.49226         0.006530     -0.007272      0.003521
     -0.54499      1.96602      3.33198        -0.001417     -0.001243     -0.004443
      0.72655     -1.93090      8.20570        -0.004375     -0.000073     -0.004192
      0.75963     -1.92885     11.42297        -0.005527      0.001906     -0.006348
      0.86633     -5.00315      8.29179        -0.007526     -0.001488      0.012024
      2.06432      0.25272      3.40394        -0.024297      0.006370     -0.000726
      4.91467      1.88278      6.47737        -0.008086      0.000176     -0.003469
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58504121 eV

  ML energy  without entropy=     -320.58504121  ML energy(sigma->0) =     -320.58504121

      MLFF:  cpu time      0.0100: real time      0.0267
     LOOP+:  cpu time      0.0100: real time      0.0266

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.64275207 E(eV): -.32058504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      949  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52891   -12.93953   -14.54355     1.00127    -1.30960    -0.54739
  in kB     -26.94050   -25.76686   -28.96099     1.99386    -2.60785    -1.09004
  external pressure =      -27.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.22 kB
  Total+kin.   -26.940     -25.767     -28.961       1.994      -2.608      -1.090
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10980      0.25478      6.51288        -0.019578      0.000905     -0.002572
      0.37391     -4.04042      4.77887         0.022984      0.020192      0.005312
      1.28854     -2.98592      4.72965         0.111082     -0.063596     -0.009764
      0.77202     -2.00249      4.85610         0.061909      0.007168     -0.015582
     -2.17611      3.89141      8.64249         0.034275     -0.043907      0.000086
      1.99515     -3.05982      5.57492         0.020787     -0.028448      0.002421
     -5.04322     -1.68911      9.73330        -0.003646      0.008681      0.001780
     -4.22286     -3.35584      7.83856        -0.006746      0.002054      0.008033
     -3.35101     -0.84697      7.87177        -0.003648      0.000924     -0.002208
     -1.77266      0.13499      9.79291        -0.009084      0.004408     -0.000962
     -1.74955      1.37002      2.43504        -0.012328      0.002025      0.010950
     -1.74062      1.14824      7.36296        -0.002196      0.001928     -0.001391
     -0.95364      1.81814      4.90128         0.021043     -0.013515      0.001375
     -0.80983      3.52060      6.92869        -0.005455     -0.000521     -0.003446
     -0.74863     -1.32881      7.78382        -0.001242      0.004728      0.003269
     -0.52875     -1.03940     11.88815        -0.002416      0.003916     -0.005178
     -4.38976      2.02103      9.66702        -0.024894      0.077428      0.006119
      0.71369     -3.49512      7.68215        -0.012436     -0.002876      0.005754
      0.83396      5.58294      6.67659        -0.001569     -0.002277      0.000391
      0.78796      1.13818      2.94827         0.000640      0.010519     -0.025607
      0.89162     -1.84976      9.81562         0.004301      0.004863     -0.002765
      0.88048      1.45091      6.83972         0.001323      0.005255      0.024113
      1.43691     -4.94553      9.80311         0.008779      0.001338      0.002121
      1.91865     -1.18164      7.47381        -0.002790     -0.006275     -0.010514
      1.86044     -0.36238      4.87224        -0.072319      0.002600     -0.001130
     -2.07579      1.07754     12.21256        -0.010170      0.000726     -0.000905
     -5.85933     -1.31131      7.24002        -0.005103     -0.000484      0.001046
     -1.77219      5.90055      7.24420         0.003322      0.001116      0.007875
     -0.59014     -5.69071      8.19264        -0.003000     -0.009994      0.036519
      3.68568      0.91146      6.67940        -0.007017     -0.003906     -0.023443
      4.54422      3.40854      6.97554        -0.010167      0.000541     -0.006232
     -4.62000     -1.81413      8.16617        -0.008335      0.005489      0.002515
     -1.88174     -0.24165      8.20031        -0.007983      0.003026     -0.001778
     -1.87373     -0.30093     11.36589        -0.008240      0.002563     -0.002701
     -0.68083      5.05112      6.40008        -0.005277      0.004947      0.000186
     -0.58928      1.94824      6.49226         0.006532     -0.007268      0.003512
     -0.54499      1.96601      3.33197        -0.001441     -0.001220     -0.004465
      0.72654     -1.93090      8.20569        -0.004383     -0.000072     -0.004193
      0.75962     -1.92885     11.42295        -0.005541      0.001900     -0.006353
      0.86631     -5.00315      8.29182        -0.007531     -0.001482      0.012070
      2.06426      0.25274      3.40394        -0.024363      0.006431     -0.000766
      4.91465      1.88278      6.47736        -0.008083      0.000170     -0.003495
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58540077 eV

  ML energy  without entropy=     -320.58540077  ML energy(sigma->0) =     -320.58540077

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.64498028 E(eV): -.32058540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      950  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53026   -12.94117   -14.54450     0.99916    -1.30939    -0.54712
  in kB     -26.94319   -25.77012   -28.96287     1.98966    -2.60742    -1.08949
  external pressure =      -27.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.23 kB
  Total+kin.   -26.943     -25.770     -28.963       1.990      -2.607      -1.090
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10975      0.25478      6.51287        -0.019642      0.000928     -0.002554
      0.37403     -4.04031      4.77890         0.022992      0.020332      0.005333
      1.28916     -2.98627      4.72960         0.111417     -0.063848     -0.009817
      0.77339     -2.00233      4.85576         0.062159      0.007178     -0.015633
     -2.17535      3.89044      8.64250         0.034356     -0.044103      0.000085
      1.99561     -3.06045      5.57497         0.020842     -0.028585      0.002419
     -5.04324     -1.68907      9.73330        -0.003651      0.008626      0.001791
     -4.22289     -3.35584      7.83859        -0.006757      0.002057      0.008005
     -3.35103     -0.84697      7.87176        -0.003663      0.000927     -0.002192
     -1.77270      0.13501      9.79291        -0.009091      0.004418     -0.000968
     -1.74960      1.37003      2.43508        -0.012362      0.002009      0.010985
     -1.74063      1.14825      7.36295        -0.002183      0.001901     -0.001422
     -0.95356      1.81809      4.90129         0.021070     -0.013468      0.001373
     -0.80986      3.52060      6.92868        -0.005509     -0.000526     -0.003371
     -0.74863     -1.32879      7.78384        -0.001251      0.004715      0.003280
     -0.52876     -1.03938     11.88813        -0.002423      0.003920     -0.005186
     -4.38986      2.02135      9.66705        -0.025012      0.077752      0.006178
      0.71364     -3.49513      7.68218        -0.012439     -0.002880      0.005771
      0.83395      5.58293      6.67659        -0.001568     -0.002312      0.000371
      0.78796      1.13822      2.94816         0.000637      0.010562     -0.025645
      0.89164     -1.84974      9.81561         0.004311      0.004870     -0.002765
      0.88049      1.45093      6.83982         0.001335      0.005303      0.024119
      1.43694     -4.94553      9.80312         0.008837      0.001353      0.002125
      1.91864     -1.18166      7.47376        -0.002804     -0.006256     -0.010516
      1.86014     -0.36237      4.87224        -0.072537      0.002626     -0.001147
     -2.07584      1.07754     12.21256        -0.010225      0.000708     -0.000912
     -5.85935     -1.31131      7.24002        -0.005119     -0.000486      0.001059
     -1.77218      5.90055      7.24423         0.003352      0.001154      0.007884
     -0.59015     -5.69075      8.19279        -0.003019     -0.009991      0.036686
      3.68565      0.91144      6.67930        -0.007032     -0.003920     -0.023564
      4.54417      3.40854      6.97551        -0.010187      0.000533     -0.006244
     -4.62002     -1.81411      8.16617        -0.008354      0.005479      0.002519
     -1.88176     -0.24164      8.20031        -0.007998      0.003014     -0.001784
     -1.87375     -0.30092     11.36588        -0.008263      0.002545     -0.002721
     -0.68084      5.05113      6.40008        -0.005297      0.004921      0.000208
     -0.58926      1.94822      6.49227         0.006534     -0.007263      0.003502
     -0.54500      1.96601      3.33196        -0.001465     -0.001196     -0.004487
      0.72653     -1.93090      8.20568        -0.004390     -0.000071     -0.004194
      0.75961     -1.92884     11.42294        -0.005555      0.001894     -0.006358
      0.86629     -5.00315      8.29185        -0.007537     -0.001476      0.012116
      2.06420      0.25275      3.40394        -0.024429      0.006492     -0.000807
      4.91463      1.88278      6.47735        -0.008080      0.000163     -0.003520
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58576199 eV

  ML energy  without entropy=     -320.58576199  ML energy(sigma->0) =     -320.58576199

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.64721124 E(eV): -.32058576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      951  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53162   -12.94281   -14.54545     0.99705    -1.30917    -0.54684
  in kB     -26.94590   -25.77338   -28.96476     1.98545    -2.60699    -1.08893
  external pressure =      -27.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.23 kB
  Total+kin.   -26.946     -25.773     -28.965       1.985      -2.607      -1.089
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10970      0.25478      6.51286        -0.019706      0.000952     -0.002535
      0.37416     -4.04020      4.77893         0.023001      0.020473      0.005353
      1.28977     -2.98662      4.72955         0.111752     -0.064101     -0.009871
      0.77476     -2.00217      4.85541         0.062409      0.007188     -0.015685
     -2.17459      3.88947      8.64250         0.034437     -0.044299      0.000084
      1.99607     -3.06108      5.57503         0.020896     -0.028722      0.002418
     -5.04325     -1.68904      9.73331        -0.003656      0.008570      0.001802
     -4.22292     -3.35583      7.83862        -0.006767      0.002060      0.007977
     -3.35104     -0.84696      7.87175        -0.003679      0.000931     -0.002176
     -1.77274      0.13502      9.79290        -0.009098      0.004429     -0.000974
     -1.74965      1.37004      2.43513        -0.012395      0.001994      0.011020
     -1.74064      1.14826      7.36295        -0.002170      0.001873     -0.001454
     -0.95347      1.81803      4.90129         0.021098     -0.013421      0.001371
     -0.80988      3.52060      6.92866        -0.005563     -0.000532     -0.003296
     -0.74864     -1.32877      7.78385        -0.001260      0.004703      0.003291
     -0.52877     -1.03937     11.88811        -0.002430      0.003923     -0.005194
     -4.38996      2.02167      9.66708        -0.025131      0.078077      0.006236
      0.71359     -3.49514      7.68220        -0.012443     -0.002884      0.005787
      0.83395      5.58292      6.67660        -0.001566     -0.002348      0.000350
      0.78796      1.13826      2.94805         0.000633      0.010605     -0.025684
      0.89166     -1.84972      9.81560         0.004321      0.004877     -0.002766
      0.88049      1.45095      6.83992         0.001346      0.005351      0.024125
      1.43698     -4.94552      9.80313         0.008895      0.001368      0.002129
      1.91863     -1.18169      7.47372        -0.002818     -0.006237     -0.010518
      1.85984     -0.36236      4.87224        -0.072754      0.002652     -0.001163
     -2.07588      1.07755     12.21255        -0.010280      0.000691     -0.000919
     -5.85937     -1.31131      7.24003        -0.005135     -0.000488      0.001072
     -1.77216      5.90055      7.24426         0.003381      0.001191      0.007893
     -0.59017     -5.69079      8.19294        -0.003038     -0.009988      0.036853
      3.68562      0.91142      6.67920        -0.007048     -0.003933     -0.023684
      4.54413      3.40854      6.97549        -0.010207      0.000526     -0.006256
     -4.62004     -1.81410      8.16618        -0.008373      0.005468      0.002523
     -1.88178     -0.24164      8.20031        -0.008013      0.003003     -0.001790
     -1.87377     -0.30091     11.36587        -0.008287      0.002528     -0.002742
     -0.68085      5.05115      6.40008        -0.005317      0.004895      0.000231
     -0.58925      1.94820      6.49228         0.006537     -0.007259      0.003493
     -0.54500      1.96601      3.33195        -0.001489     -0.001172     -0.004510
      0.72652     -1.93090      8.20567        -0.004398     -0.000070     -0.004194
      0.75959     -1.92884     11.42292        -0.005569      0.001888     -0.006363
      0.86627     -5.00316      8.29188        -0.007543     -0.001470      0.012162
      2.06414      0.25277      3.40394        -0.024496      0.006552     -0.000848
      4.91461      1.88278      6.47734        -0.008076      0.000157     -0.003546
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58612487 eV

  ML energy  without entropy=     -320.58612487  ML energy(sigma->0) =     -320.58612487

      MLFF:  cpu time      0.0100: real time      0.0234
     LOOP+:  cpu time      0.0100: real time      0.0234

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.64944494 E(eV): -.32058612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      952  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53298   -12.94444   -14.54639     0.99493    -1.30896    -0.54656
  in kB     -26.94860   -25.77664   -28.96665     1.98123    -2.60657    -1.08837
  external pressure =      -27.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.23 kB
  Total+kin.   -26.948     -25.777     -28.967       1.981      -2.607      -1.088
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10966      0.25478      6.51286        -0.019771      0.000976     -0.002516
      0.37429     -4.04008      4.77896         0.023010      0.020613      0.005373
      1.29038     -2.98697      4.72949         0.112087     -0.064355     -0.009926
      0.77613     -2.00201      4.85507         0.062660      0.007197     -0.015736
     -2.17383      3.88850      8.64250         0.034517     -0.044496      0.000083
      1.99653     -3.06171      5.57508         0.020951     -0.028859      0.002416
     -5.04327     -1.68900      9.73332        -0.003661      0.008514      0.001813
     -4.22294     -3.35582      7.83866        -0.006778      0.002063      0.007949
     -3.35106     -0.84696      7.87174        -0.003694      0.000935     -0.002160
     -1.77278      0.13504      9.79290        -0.009105      0.004440     -0.000980
     -1.74970      1.37004      2.43518        -0.012429      0.001978      0.011056
     -1.74065      1.14826      7.36294        -0.002157      0.001846     -0.001486
     -0.95338      1.81797      4.90130         0.021126     -0.013373      0.001368
     -0.80990      3.52060      6.92865        -0.005617     -0.000537     -0.003221
     -0.74864     -1.32875      7.78386        -0.001268      0.004691      0.003303
     -0.52878     -1.03935     11.88809        -0.002438      0.003927     -0.005203
     -4.39006      2.02199      9.66710        -0.025249      0.078403      0.006294
      0.71353     -3.49515      7.68223        -0.012447     -0.002888      0.005804
      0.83394      5.58291      6.67660        -0.001565     -0.002384      0.000329
      0.78796      1.13831      2.94795         0.000630      0.010648     -0.025723
      0.89168     -1.84970      9.81559         0.004330      0.004883     -0.002766
      0.88050      1.45097      6.84002         0.001357      0.005399      0.024132
      1.43702     -4.94552      9.80314         0.008953      0.001383      0.002132
      1.91862     -1.18171      7.47368        -0.002832     -0.006218     -0.010520
      1.85954     -0.36235      4.87223        -0.072971      0.002678     -0.001181
     -2.07592      1.07755     12.21255        -0.010335      0.000673     -0.000927
     -5.85939     -1.31132      7.24003        -0.005151     -0.000490      0.001084
     -1.77215      5.90056      7.24430         0.003410      0.001229      0.007901
     -0.59018     -5.69083      8.19309        -0.003057     -0.009986      0.037019
      3.68559      0.91141      6.67911        -0.007063     -0.003946     -0.023805
      4.54409      3.40854      6.97546        -0.010227      0.000518     -0.006269
     -4.62006     -1.81409      8.16618        -0.008392      0.005458      0.002527
     -1.88180     -0.24163      8.20030        -0.008029      0.002992     -0.001795
     -1.87379     -0.30091     11.36587        -0.008311      0.002510     -0.002762
     -0.68086      5.05116      6.40008        -0.005338      0.004869      0.000253
     -0.58923      1.94818      6.49229         0.006539     -0.007255      0.003483
     -0.54501      1.96600      3.33194        -0.001513     -0.001148     -0.004533
      0.72651     -1.93090      8.20566        -0.004405     -0.000069     -0.004195
      0.75958     -1.92883     11.42291        -0.005583      0.001882     -0.006368
      0.86626     -5.00316      8.29190        -0.007549     -0.001464      0.012209
      2.06409      0.25278      3.40394        -0.024562      0.006614     -0.000889
      4.91459      1.88278      6.47734        -0.008073      0.000151     -0.003572
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58648942 eV

  ML energy  without entropy=     -320.58648942  ML energy(sigma->0) =     -320.58648942

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.65168139 E(eV): -.32058649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      953  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53434   -12.94608   -14.54735     0.99280    -1.30874    -0.54627
  in kB     -26.95131   -25.77991   -28.96855     1.97700    -2.60614    -1.08781
  external pressure =      -27.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.23 kB
  Total+kin.   -26.951     -25.780     -28.969       1.977      -2.606      -1.088
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10961      0.25479      6.51285        -0.019835      0.001000     -0.002497
      0.37441     -4.03997      4.77899         0.023020      0.020754      0.005393
      1.29100     -2.98732      4.72944         0.112423     -0.064609     -0.009980
      0.77750     -2.00185      4.85472         0.062911      0.007206     -0.015788
     -2.17307      3.88752      8.64250         0.034598     -0.044693      0.000082
      1.99699     -3.06234      5.57513         0.021005     -0.028997      0.002414
     -5.04328     -1.68896      9.73333        -0.003666      0.008458      0.001824
     -4.22297     -3.35581      7.83869        -0.006789      0.002066      0.007921
     -3.35107     -0.84696      7.87173        -0.003709      0.000938     -0.002143
     -1.77281      0.13506      9.79290        -0.009112      0.004451     -0.000987
     -1.74976      1.37005      2.43522        -0.012462      0.001963      0.011091
     -1.74066      1.14827      7.36293        -0.002144      0.001818     -0.001518
     -0.95329      1.81792      4.90130         0.021154     -0.013326      0.001366
     -0.80993      3.52059      6.92864        -0.005671     -0.000543     -0.003145
     -0.74865     -1.32873      7.78388        -0.001277      0.004679      0.003314
     -0.52879     -1.03933     11.88807        -0.002445      0.003930     -0.005211
     -4.39017      2.02231      9.66713        -0.025368      0.078728      0.006353
      0.71348     -3.49516      7.68225        -0.012450     -0.002893      0.005820
      0.83393      5.58290      6.67660        -0.001563     -0.002419      0.000309
      0.78797      1.13835      2.94784         0.000626      0.010691     -0.025762
      0.89169     -1.84968      9.81558         0.004340      0.004890     -0.002767
      0.88050      1.45100      6.84012         0.001368      0.005447      0.024138
      1.43705     -4.94551      9.80315         0.009011      0.001398      0.002136
      1.91861     -1.18174      7.47363        -0.002846     -0.006199     -0.010522
      1.85924     -0.36234      4.87223        -0.073188      0.002705     -0.001198
     -2.07596      1.07755     12.21255        -0.010391      0.000656     -0.000934
     -5.85941     -1.31132      7.24003        -0.005167     -0.000492      0.001097
     -1.77213      5.90056      7.24433         0.003439      0.001266      0.007910
     -0.59019     -5.69088      8.19325        -0.003076     -0.009983      0.037186
      3.68556      0.91139      6.67901        -0.007079     -0.003959     -0.023926
      4.54405      3.40855      6.97543        -0.010247      0.000510     -0.006281
     -4.62008     -1.81408      8.16619        -0.008412      0.005448      0.002532
     -1.88182     -0.24162      8.20030        -0.008045      0.002980     -0.001801
     -1.87381     -0.30090     11.36586        -0.008334      0.002492     -0.002783
     -0.68088      5.05117      6.40008        -0.005358      0.004843      0.000276
     -0.58922      1.94817      6.49230         0.006541     -0.007251      0.003474
     -0.54501      1.96600      3.33193        -0.001538     -0.001124     -0.004555
      0.72650     -1.93090      8.20565        -0.004413     -0.000068     -0.004196
      0.75957     -1.92883     11.42289        -0.005597      0.001876     -0.006373
      0.86624     -5.00316      8.29193        -0.007555     -0.001458      0.012255
      2.06403      0.25280      3.40393        -0.024629      0.006675     -0.000931
      4.91457      1.88278      6.47733        -0.008070      0.000144     -0.003598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58685565 eV

  ML energy  without entropy=     -320.58685565  ML energy(sigma->0) =     -320.58685565

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.65392060 E(eV): -.32058686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      954  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53570   -12.94772   -14.54830     0.99068    -1.30853    -0.54599
  in kB     -26.95403   -25.78317   -28.97044     1.97276    -2.60571    -1.08724
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -26.954     -25.783     -28.970       1.973      -2.606      -1.087
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10956      0.25479      6.51285        -0.019900      0.001023     -0.002477
      0.37454     -4.03986      4.77902         0.023030      0.020895      0.005413
      1.29161     -2.98768      4.72938         0.112760     -0.064865     -0.010034
      0.77888     -2.00169      4.85438         0.063162      0.007214     -0.015839
     -2.17232      3.88654      8.64250         0.034678     -0.044890      0.000081
      1.99745     -3.06297      5.57519         0.021059     -0.029136      0.002413
     -5.04330     -1.68893      9.73333        -0.003671      0.008402      0.001835
     -4.22300     -3.35580      7.83872        -0.006800      0.002069      0.007893
     -3.35109     -0.84695      7.87172        -0.003725      0.000942     -0.002127
     -1.77285      0.13508      9.79289        -0.009119      0.004462     -0.000993
     -1.74981      1.37006      2.43527        -0.012496      0.001948      0.011127
     -1.74067      1.14828      7.36293        -0.002131      0.001790     -0.001549
     -0.95321      1.81786      4.90131         0.021182     -0.013278      0.001363
     -0.80995      3.52059      6.92862        -0.005726     -0.000548     -0.003069
     -0.74865     -1.32871      7.78389        -0.001286      0.004667      0.003325
     -0.52880     -1.03932     11.88805        -0.002453      0.003933     -0.005219
     -4.39027      2.02263      9.66715        -0.025486      0.079056      0.006411
      0.71343     -3.49518      7.68227        -0.012454     -0.002897      0.005837
      0.83393      5.58289      6.67660        -0.001562     -0.002455      0.000288
      0.78797      1.13839      2.94774         0.000623      0.010734     -0.025801
      0.89171     -1.84966      9.81557         0.004350      0.004897     -0.002767
      0.88051      1.45102      6.84022         0.001380      0.005495      0.024145
      1.43709     -4.94550      9.80316         0.009069      0.001413      0.002140
      1.91860     -1.18177      7.47359        -0.002861     -0.006179     -0.010524
      1.85894     -0.36233      4.87222        -0.073404      0.002733     -0.001215
     -2.07601      1.07756     12.21254        -0.010446      0.000638     -0.000942
     -5.85943     -1.31132      7.24004        -0.005184     -0.000494      0.001110
     -1.77212      5.90057      7.24436         0.003468      0.001304      0.007919
     -0.59020     -5.69092      8.19340        -0.003095     -0.009981      0.037353
      3.68553      0.91138      6.67891        -0.007095     -0.003972     -0.024046
      4.54401      3.40855      6.97541        -0.010266      0.000502     -0.006293
     -4.62010     -1.81406      8.16620        -0.008431      0.005438      0.002536
     -1.88184     -0.24162      8.20029        -0.008060      0.002969     -0.001806
     -1.87383     -0.30090     11.36585        -0.008358      0.002475     -0.002803
     -0.68089      5.05118      6.40008        -0.005379      0.004817      0.000299
     -0.58920      1.94815      6.49231         0.006543     -0.007246      0.003464
     -0.54501      1.96600      3.33192        -0.001562     -0.001099     -0.004578
      0.72649     -1.93090      8.20564        -0.004421     -0.000068     -0.004196
      0.75955     -1.92882     11.42288        -0.005611      0.001870     -0.006379
      0.86622     -5.00317      8.29196        -0.007561     -0.001452      0.012302
      2.06397      0.25281      3.40393        -0.024696      0.006737     -0.000973
      4.91455      1.88278      6.47732        -0.008067      0.000138     -0.003624
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58722355 eV

  ML energy  without entropy=     -320.58722355  ML energy(sigma->0) =     -320.58722355

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.65616257 E(eV): -.32058722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      955  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53707   -12.94936   -14.54925     0.98854    -1.30831    -0.54570
  in kB     -26.95675   -25.78643   -28.97234     1.96851    -2.60528    -1.08667
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -26.957     -25.786     -28.972       1.968      -2.605      -1.087
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10951      0.25479      6.51284        -0.019964      0.001047     -0.002456
      0.37467     -4.03974      4.77905         0.023040      0.021037      0.005433
      1.29223     -2.98803      4.72933         0.113097     -0.065121     -0.010089
      0.78026     -2.00154      4.85403         0.063414      0.007222     -0.015891
     -2.17156      3.88557      8.64251         0.034758     -0.045088      0.000080
      1.99791     -3.06361      5.57524         0.021114     -0.029274      0.002411
     -5.04331     -1.68889      9.73334        -0.003676      0.008345      0.001846
     -4.22303     -3.35579      7.83876        -0.006811      0.002072      0.007865
     -3.35110     -0.84695      7.87171        -0.003740      0.000946     -0.002111
     -1.77289      0.13510      9.79289        -0.009126      0.004473     -0.000999
     -1.74986      1.37007      2.43531        -0.012529      0.001932      0.011162
     -1.74067      1.14829      7.36292        -0.002119      0.001763     -0.001581
     -0.95312      1.81781      4.90132         0.021210     -0.013230      0.001361
     -0.80997      3.52059      6.92861        -0.005780     -0.000554     -0.002992
     -0.74866     -1.32869      7.78391        -0.001295      0.004655      0.003337
     -0.52881     -1.03930     11.88802        -0.002460      0.003937     -0.005227
     -4.39038      2.02296      9.66718        -0.025605      0.079384      0.006469
      0.71338     -3.49519      7.68230        -0.012458     -0.002902      0.005854
      0.83392      5.58288      6.67660        -0.001561     -0.002491      0.000268
      0.78797      1.13844      2.94763         0.000619      0.010778     -0.025840
      0.89173     -1.84964      9.81556         0.004360      0.004904     -0.002768
      0.88051      1.45104      6.84032         0.001391      0.005543      0.024152
      1.43713     -4.94550      9.80316         0.009127      0.001428      0.002144
      1.91858     -1.18179      7.47355        -0.002875     -0.006160     -0.010525
      1.85864     -0.36232      4.87222        -0.073620      0.002760     -0.001233
     -2.07605      1.07756     12.21254        -0.010502      0.000621     -0.000949
     -5.85945     -1.31132      7.24004        -0.005200     -0.000495      0.001123
     -1.77211      5.90057      7.24439         0.003497      0.001341      0.007928
     -0.59022     -5.69096      8.19355        -0.003114     -0.009978      0.037519
      3.68550      0.91136      6.67881        -0.007110     -0.003985     -0.024167
      4.54396      3.40855      6.97538        -0.010286      0.000495     -0.006305
     -4.62012     -1.81405      8.16620        -0.008451      0.005428      0.002540
     -1.88186     -0.24161      8.20029        -0.008076      0.002958     -0.001812
     -1.87385     -0.30089     11.36585        -0.008382      0.002457     -0.002823
     -0.68090      5.05119      6.40009        -0.005400      0.004791      0.000322
     -0.58919      1.94813      6.49231         0.006545     -0.007242      0.003455
     -0.54502      1.96600      3.33190        -0.001586     -0.001075     -0.004601
      0.72648     -1.93090      8.20563        -0.004429     -0.000067     -0.004197
      0.75954     -1.92882     11.42287        -0.005625      0.001864     -0.006384
      0.86620     -5.00317      8.29199        -0.007568     -0.001446      0.012348
      2.06391      0.25283      3.40393        -0.024763      0.006798     -0.001016
      4.91453      1.88278      6.47731        -0.008063      0.000131     -0.003650
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58759314 eV

  ML energy  without entropy=     -320.58759314  ML energy(sigma->0) =     -320.58759314

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.65840730 E(eV): -.32058759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      956  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53843   -12.95100   -14.55020     0.98641    -1.30810    -0.54541
  in kB     -26.95947   -25.78970   -28.97424     1.96426    -2.60485    -1.08610
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -26.959     -25.790     -28.974       1.964      -2.605      -1.086
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10946      0.25479      6.51283        -0.020029      0.001071     -0.002435
      0.37479     -4.03963      4.77907         0.023051      0.021178      0.005452
      1.29284     -2.98838      4.72927         0.113435     -0.065378     -0.010143
      0.78164     -2.00138      4.85369         0.063666      0.007229     -0.015942
     -2.17080      3.88459      8.64251         0.034838     -0.045286      0.000079
      1.99837     -3.06424      5.57529         0.021168     -0.029413      0.002409
     -5.04333     -1.68886      9.73335        -0.003681      0.008289      0.001858
     -4.22306     -3.35579      7.83879        -0.006822      0.002075      0.007836
     -3.35112     -0.84695      7.87170        -0.003756      0.000949     -0.002094
     -1.77293      0.13512      9.79288        -0.009133      0.004484     -0.001005
     -1.74991      1.37008      2.43536        -0.012563      0.001916      0.011198
     -1.74068      1.14829      7.36291        -0.002106      0.001735     -0.001613
     -0.95303      1.81775      4.90132         0.021237     -0.013182      0.001358
     -0.80999      3.52059      6.92860        -0.005834     -0.000559     -0.002916
     -0.74866     -1.32867      7.78392        -0.001304      0.004643      0.003348
     -0.52882     -1.03928     11.88800        -0.002468      0.003940     -0.005236
     -4.39048      2.02328      9.66720        -0.025723      0.079713      0.006528
      0.71333     -3.49520      7.68232        -0.012461     -0.002906      0.005871
      0.83392      5.58287      6.67660        -0.001559     -0.002527      0.000247
      0.78797      1.13848      2.94752         0.000616      0.010822     -0.025879
      0.89175     -1.84962      9.81554         0.004370      0.004911     -0.002768
      0.88052      1.45106      6.84042         0.001402      0.005591      0.024159
      1.43716     -4.94549      9.80317         0.009185      0.001442      0.002148
      1.91857     -1.18182      7.47350        -0.002889     -0.006141     -0.010526
      1.85834     -0.36231      4.87221        -0.073835      0.002788     -0.001250
     -2.07609      1.07756     12.21253        -0.010558      0.000603     -0.000957
     -5.85947     -1.31132      7.24005        -0.005216     -0.000497      0.001136
     -1.77209      5.90058      7.24443         0.003526      0.001379      0.007936
     -0.59023     -5.69100      8.19370        -0.003133     -0.009976      0.037686
      3.68547      0.91134      6.67871        -0.007126     -0.003998     -0.024288
      4.54392      3.40855      6.97536        -0.010306      0.000487     -0.006317
     -4.62014     -1.81404      8.16621        -0.008470      0.005418      0.002544
     -1.88188     -0.24160      8.20029        -0.008092      0.002947     -0.001817
     -1.87387     -0.30088     11.36584        -0.008406      0.002439     -0.002844
     -0.68091      5.05120      6.40009        -0.005421      0.004764      0.000345
     -0.58917      1.94812      6.49232         0.006547     -0.007237      0.003446
     -0.54502      1.96599      3.33189        -0.001611     -0.001050     -0.004624
      0.72647     -1.93090      8.20562        -0.004437     -0.000066     -0.004198
      0.75953     -1.92881     11.42285        -0.005639      0.001858     -0.006389
      0.86618     -5.00317      8.29202        -0.007574     -0.001440      0.012395
      2.06386      0.25284      3.40393        -0.024830      0.006860     -0.001060
      4.91451      1.88278      6.47730        -0.008060      0.000125     -0.003675
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58796443 eV

  ML energy  without entropy=     -320.58796443  ML energy(sigma->0) =     -320.58796443

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.66065480 E(eV): -.32058796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      957  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53980   -12.95264   -14.55116     0.98426    -1.30788    -0.54512
  in kB     -26.96220   -25.79297   -28.97614     1.95999    -2.60443    -1.08552
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -26.962     -25.793     -28.976       1.960      -2.604      -1.086
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10941      0.25480      6.51283        -0.020094      0.001095     -0.002413
      0.37492     -4.03952      4.77910         0.023061      0.021320      0.005471
      1.29346     -2.98874      4.72922         0.113774     -0.065637     -0.010198
      0.78302     -2.00122      4.85334         0.063919      0.007236     -0.015994
     -2.17005      3.88360      8.64251         0.034919     -0.045484      0.000079
      1.99883     -3.06488      5.57534         0.021222     -0.029553      0.002408
     -5.04334     -1.68883      9.73336        -0.003686      0.008232      0.001869
     -4.22308     -3.35578      7.83882        -0.006833      0.002078      0.007808
     -3.35113     -0.84694      7.87170        -0.003771      0.000953     -0.002078
     -1.77296      0.13513      9.79288        -0.009140      0.004496     -0.001011
     -1.74996      1.37008      2.43540        -0.012597      0.001900      0.011233
     -1.74069      1.14830      7.36291        -0.002093      0.001707     -0.001646
     -0.95295      1.81770      4.90133         0.021265     -0.013133      0.001356
     -0.81002      3.52059      6.92859        -0.005888     -0.000565     -0.002839
     -0.74867     -1.32866      7.78393        -0.001313      0.004631      0.003359
     -0.52883     -1.03927     11.88798        -0.002475      0.003943     -0.005244
     -4.39059      2.02361      9.66723        -0.025841      0.080043      0.006586
      0.71328     -3.49521      7.68235        -0.012465     -0.002911      0.005888
      0.83391      5.58286      6.67660        -0.001558     -0.002563      0.000226
      0.78798      1.13853      2.94742         0.000612      0.010866     -0.025918
      0.89177     -1.84960      9.81553         0.004380      0.004918     -0.002769
      0.88053      1.45109      6.84052         0.001413      0.005640      0.024166
      1.43720     -4.94549      9.80318         0.009243      0.001457      0.002152
      1.91856     -1.18184      7.47346        -0.002903     -0.006122     -0.010528
      1.85803     -0.36230      4.87221        -0.074050      0.002816     -0.001268
     -2.07613      1.07756     12.21253        -0.010613      0.000586     -0.000964
     -5.85949     -1.31133      7.24005        -0.005233     -0.000499      0.001149
     -1.77208      5.90059      7.24446         0.003555      0.001417      0.007945
     -0.59024     -5.69104      8.19386        -0.003152     -0.009973      0.037853
      3.68544      0.91133      6.67861        -0.007142     -0.004011     -0.024409
      4.54388      3.40856      6.97533        -0.010326      0.000479     -0.006330
     -4.62016     -1.81402      8.16621        -0.008490      0.005408      0.002549
     -1.88189     -0.24160      8.20028        -0.008109      0.002936     -0.001823
     -1.87389     -0.30088     11.36583        -0.008430      0.002421     -0.002864
     -0.68093      5.05121      6.40009        -0.005442      0.004738      0.000368
     -0.58916      1.94810      6.49233         0.006549     -0.007233      0.003436
     -0.54502      1.96599      3.33188        -0.001635     -0.001025     -0.004647
      0.72646     -1.93090      8.20561        -0.004445     -0.000066     -0.004199
      0.75952     -1.92881     11.42284        -0.005653      0.001852     -0.006394
      0.86617     -5.00318      8.29205        -0.007580     -0.001435      0.012441
      2.06380      0.25286      3.40392        -0.024897      0.006923     -0.001103
      4.91450      1.88278      6.47729        -0.008057      0.000118     -0.003701
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58833742 eV

  ML energy  without entropy=     -320.58833742  ML energy(sigma->0) =     -320.58833742

      MLFF:  cpu time      0.0104: real time      0.0135
     LOOP+:  cpu time      0.0104: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.66290508 E(eV): -.32058834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      958  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54118   -12.95429   -14.55211     0.98212    -1.30767    -0.54483
  in kB     -26.96493   -25.79624   -28.97804     1.95572    -2.60400    -1.08494
  external pressure =      -27.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.25 kB
  Total+kin.   -26.965     -25.796     -28.978       1.956      -2.604      -1.085
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10937      0.25480      6.51282        -0.020159      0.001119     -0.002391
      0.37504     -4.03940      4.77913         0.023073      0.021462      0.005490
      1.29407     -2.98909      4.72916         0.114113     -0.065895     -0.010253
      0.78440     -2.00106      4.85299         0.064172      0.007243     -0.016046
     -2.16929      3.88262      8.64251         0.034999     -0.045683      0.000078
      1.99929     -3.06552      5.57540         0.021276     -0.029692      0.002406
     -5.04336     -1.68879      9.73336        -0.003691      0.008175      0.001880
     -4.22311     -3.35577      7.83885        -0.006844      0.002082      0.007779
     -3.35115     -0.84694      7.87169        -0.003787      0.000957     -0.002061
     -1.77300      0.13515      9.79288        -0.009147      0.004507     -0.001017
     -1.75001      1.37009      2.43545        -0.012631      0.001884      0.011269
     -1.74070      1.14831      7.36290        -0.002081      0.001680     -0.001678
     -0.95286      1.81765      4.90133         0.021293     -0.013085      0.001353
     -0.81004      3.52058      6.92857        -0.005943     -0.000571     -0.002762
     -0.74867     -1.32864      7.78395        -0.001322      0.004619      0.003371
     -0.52884     -1.03925     11.88796        -0.002483      0.003946     -0.005253
     -4.39069      2.02393      9.66726        -0.025960      0.080373      0.006644
      0.71323     -3.49522      7.68237        -0.012468     -0.002915      0.005904
      0.83390      5.58285      6.67660        -0.001557     -0.002599      0.000205
      0.78798      1.13857      2.94731         0.000609      0.010910     -0.025957
      0.89178     -1.84958      9.81552         0.004390      0.004925     -0.002770
      0.88053      1.45111      6.84062         0.001424      0.005688      0.024173
      1.43724     -4.94548      9.80319         0.009301      0.001471      0.002156
      1.91855     -1.18187      7.47342        -0.002917     -0.006103     -0.010529
      1.85773     -0.36228      4.87220        -0.074264      0.002845     -0.001287
     -2.07618      1.07757     12.21253        -0.010669      0.000568     -0.000972
     -5.85952     -1.31133      7.24006        -0.005250     -0.000500      0.001162
     -1.77206      5.90059      7.24449         0.003583      0.001454      0.007954
     -0.59026     -5.69108      8.19401        -0.003172     -0.009971      0.038019
      3.68541      0.91131      6.67852        -0.007157     -0.004024     -0.024529
      4.54384      3.40856      6.97531        -0.010345      0.000471     -0.006342
     -4.62018     -1.81401      8.16622        -0.008510      0.005398      0.002553
     -1.88191     -0.24159      8.20028        -0.008125      0.002925     -0.001828
     -1.87391     -0.30087     11.36583        -0.008454      0.002404     -0.002885
     -0.68094      5.05123      6.40009        -0.005463      0.004711      0.000391
     -0.58914      1.94808      6.49234         0.006551     -0.007228      0.003427
     -0.54503      1.96599      3.33187        -0.001660     -0.001000     -0.004671
      0.72645     -1.93090      8.20560        -0.004453     -0.000065     -0.004199
      0.75950     -1.92881     11.42282        -0.005667      0.001846     -0.006399
      0.86615     -5.00318      8.29208        -0.007587     -0.001429      0.012488
      2.06374      0.25287      3.40392        -0.024964      0.006985     -0.001148
      4.91448      1.88278      6.47728        -0.008054      0.000111     -0.003727
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58871211 eV

  ML energy  without entropy=     -320.58871211  ML energy(sigma->0) =     -320.58871211

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.66515814 E(eV): -.32058871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      959  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54255   -12.95599   -14.55309     0.97997    -1.30742    -0.54454
  in kB     -26.96767   -25.79962   -28.97999     1.95144    -2.60350    -1.08436
  external pressure =      -27.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.25 kB
  Total+kin.   -26.968     -25.800     -28.980       1.951      -2.603      -1.084
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10932      0.25480      6.51282        -0.020224      0.001142     -0.002369
      0.37517     -4.03929      4.77916         0.023084      0.021604      0.005508
      1.29469     -2.98945      4.72911         0.114452     -0.066155     -0.010308
      0.78579     -2.00091      4.85265         0.064425      0.007249     -0.016097
     -2.16853      3.88163      8.64251         0.035079     -0.045895      0.000085
      1.99975     -3.06616      5.57545         0.021330     -0.029832      0.002405
     -5.04337     -1.68876      9.73337        -0.003696      0.008119      0.001892
     -4.22314     -3.35576      7.83888        -0.006856      0.002085      0.007751
     -3.35116     -0.84693      7.87168        -0.003803      0.000961     -0.002044
     -1.77304      0.13517      9.79287        -0.009154      0.004519     -0.001023
     -1.75006      1.37010      2.43549        -0.012664      0.001868      0.011305
     -1.74071      1.14832      7.36289        -0.002068      0.001652     -0.001710
     -0.95277      1.81759      4.90134         0.021321     -0.013036      0.001351
     -0.81007      3.52058      6.92856        -0.005997     -0.000576     -0.002685
     -0.74868     -1.32862      7.78396        -0.001331      0.004606      0.003383
     -0.52885     -1.03924     11.88794        -0.002491      0.003949     -0.005261
     -4.39080      2.02426      9.66728        -0.026078      0.080704      0.006702
      0.71318     -3.49524      7.68239        -0.012472     -0.002919      0.005921
      0.83390      5.58284      6.67661        -0.001556     -0.002635      0.000184
      0.78798      1.13861      2.94721         0.000605      0.010954     -0.025997
      0.89180     -1.84956      9.81551         0.004400      0.004932     -0.002770
      0.88054      1.45113      6.84072         0.001435      0.005736      0.024180
      1.43728     -4.94548      9.80320         0.009359      0.001486      0.002160
      1.91854     -1.18189      7.47337        -0.002931     -0.006084     -0.010530
      1.85743     -0.36227      4.87220        -0.074478      0.002874     -0.001305
     -2.07622      1.07757     12.21252        -0.010725      0.000551     -0.000980
     -5.85954     -1.31133      7.24006        -0.005266     -0.000502      0.001175
     -1.77205      5.90060      7.24452         0.003612      0.001492      0.007962
     -0.59027     -5.69112      8.19416        -0.003191     -0.009968      0.038186
      3.68539      0.91129      6.67842        -0.007173     -0.004036     -0.024650
      4.54379      3.40856      6.97528        -0.010365      0.000464     -0.006354
     -4.62020     -1.81400      8.16623        -0.008530      0.005388      0.002558
     -1.88193     -0.24158      8.20027        -0.008141      0.002914     -0.001833
     -1.87393     -0.30087     11.36582        -0.008479      0.002398     -0.002914
     -0.68095      5.05124      6.40009        -0.005484      0.004685      0.000415
     -0.58913      1.94807      6.49235         0.006553     -0.007223      0.003417
     -0.54503      1.96599      3.33186        -0.001684     -0.000974     -0.004694
      0.72644     -1.93090      8.20559        -0.004461     -0.000065     -0.004200
      0.75949     -1.92880     11.42281        -0.005681      0.001840     -0.006405
      0.86613     -5.00318      8.29210        -0.007594     -0.001424      0.012534
      2.06368      0.25289      3.40392        -0.025032      0.007047     -0.001193
      4.91446      1.88278      6.47728        -0.008050      0.000105     -0.003753
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58908853 eV

  ML energy  without entropy=     -320.58908853  ML energy(sigma->0) =     -320.58908853

      MLFF:  cpu time      0.0104: real time      0.0132
     LOOP+:  cpu time      0.0104: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.66741398 E(eV): -.32058909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      960  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54393   -12.95764   -14.55405     0.97781    -1.30720    -0.54425
  in kB     -26.97041   -25.80292   -28.98189     1.94715    -2.60306    -1.08377
  external pressure =      -27.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.25 kB
  Total+kin.   -26.970     -25.803     -28.982       1.947      -2.603      -1.084
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10927      0.25481      6.51281        -0.020289      0.001166     -0.002346
      0.37529     -4.03917      4.77919         0.023096      0.021747      0.005527
      1.29531     -2.98980      4.72905         0.114792     -0.066416     -0.010361
      0.78717     -2.00075      4.85230         0.064679      0.007255     -0.016149
     -2.16777      3.88065      8.64251         0.035160     -0.046096      0.000084
      2.00021     -3.06680      5.57550         0.021384     -0.029973      0.002403
     -5.04339     -1.68873      9.73338        -0.003702      0.008062      0.001903
     -4.22317     -3.35575      7.83891        -0.006867      0.002088      0.007722
     -3.35118     -0.84693      7.87167        -0.003819      0.000965     -0.002028
     -1.77307      0.13519      9.79287        -0.009161      0.004530     -0.001029
     -1.75011      1.37011      2.43554        -0.012698      0.001852      0.011341
     -1.74072      1.14832      7.36289        -0.002055      0.001624     -0.001742
     -0.95269      1.81754      4.90134         0.021350     -0.012987      0.001348
     -0.81009      3.52058      6.92855        -0.006052     -0.000582     -0.002607
     -0.74868     -1.32860      7.78397        -0.001340      0.004594      0.003394
     -0.52886     -1.03922     11.88792        -0.002499      0.003952     -0.005270
     -4.39090      2.02458      9.66731        -0.026196      0.081037      0.006760
      0.71313     -3.49525      7.68242        -0.012476     -0.002924      0.005938
      0.83389      5.58283      6.67661        -0.001554     -0.002670      0.000163
      0.78798      1.13866      2.94710         0.000602      0.010999     -0.026036
      0.89182     -1.84954      9.81550         0.004410      0.004939     -0.002771
      0.88054      1.45116      6.84081         0.001446      0.005785      0.024188
      1.43731     -4.94547      9.80321         0.009417      0.001500      0.002164
      1.91853     -1.18192      7.47333        -0.002944     -0.006065     -0.010531
      1.85713     -0.36226      4.87219        -0.074692      0.002903     -0.001323
     -2.07626      1.07757     12.21252        -0.010781      0.000534     -0.000988
     -5.85956     -1.31133      7.24007        -0.005283     -0.000503      0.001188
     -1.77203      5.90060      7.24456         0.003640      0.001530      0.007970
     -0.59028     -5.69116      8.19432        -0.003210     -0.009965      0.038352
      3.68536      0.91128      6.67832        -0.007189     -0.004049     -0.024771
      4.54375      3.40856      6.97525        -0.010385      0.000456     -0.006367
     -4.62022     -1.81399      8.16623        -0.008550      0.005379      0.002562
     -1.88195     -0.24158      8.20027        -0.008158      0.002903     -0.001839
     -1.87395     -0.30086     11.36581        -0.008504      0.002381     -0.002935
     -0.68096      5.05125      6.40009        -0.005506      0.004658      0.000438
     -0.58911      1.94805      6.49235         0.006554     -0.007218      0.003408
     -0.54503      1.96598      3.33185        -0.001709     -0.000949     -0.004717
      0.72643     -1.93090      8.20558        -0.004469     -0.000064     -0.004201
      0.75948     -1.92880     11.42279        -0.005696      0.001834     -0.006410
      0.86611     -5.00319      8.29213        -0.007600     -0.001418      0.012581
      2.06363      0.25291      3.40392        -0.025100      0.007110     -0.001238
      4.91444      1.88278      6.47727        -0.008047      0.000098     -0.003778
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58946667 eV

  ML energy  without entropy=     -320.58946667  ML energy(sigma->0) =     -320.58946667

      MLFF:  cpu time      0.0109: real time      0.0126
     LOOP+:  cpu time      0.0109: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.66967265 E(eV): -.32058947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      961  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54530   -12.95930   -14.55501     0.97565    -1.30697    -0.54395
  in kB     -26.97315   -25.80623   -28.98381     1.94285    -2.60261    -1.08318
  external pressure =      -27.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.25 kB
  Total+kin.   -26.973     -25.806     -28.984       1.943      -2.603      -1.083
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10922      0.25481      6.51280        -0.020354      0.001190     -0.002322
      0.37542     -4.03905      4.77922         0.023108      0.021889      0.005546
      1.29592     -2.99016      4.72900         0.115132     -0.066677     -0.010414
      0.78856     -2.00059      4.85195         0.064933      0.007260     -0.016201
     -2.16702      3.87966      8.64252         0.035241     -0.046298      0.000083
      2.00067     -3.06745      5.57555         0.021438     -0.030114      0.002402
     -5.04340     -1.68869      9.73339        -0.003707      0.008004      0.001915
     -4.22320     -3.35574      7.83895        -0.006878      0.002092      0.007694
     -3.35119     -0.84693      7.87166        -0.003834      0.000968     -0.002011
     -1.77311      0.13521      9.79286        -0.009168      0.004542     -0.001036
     -1.75017      1.37011      2.43559        -0.012732      0.001836      0.011376
     -1.74073      1.14833      7.36288        -0.002043      0.001596     -0.001775
     -0.95260      1.81749      4.90135         0.021378     -0.012938      0.001346
     -0.81011      3.52058      6.92854        -0.006106     -0.000588     -0.002530
     -0.74869     -1.32858      7.78399        -0.001349      0.004582      0.003406
     -0.52887     -1.03920     11.88790        -0.002507      0.003956     -0.005278
     -4.39101      2.02491      9.66734        -0.026315      0.081370      0.006818
      0.71308     -3.49526      7.68244        -0.012479     -0.002928      0.005956
      0.83388      5.58282      6.67661        -0.001553     -0.002706      0.000142
      0.78799      1.13870      2.94700         0.000598      0.011043     -0.026076
      0.89184     -1.84952      9.81549         0.004420      0.004946     -0.002771
      0.88055      1.45118      6.84091         0.001457      0.005833      0.024195
      1.43735     -4.94546      9.80322         0.009475      0.001514      0.002168
      1.91851     -1.18194      7.47329        -0.002958     -0.006045     -0.010531
      1.85683     -0.36225      4.87219        -0.074904      0.002932     -0.001342
     -2.07631      1.07757     12.21251        -0.010837      0.000517     -0.000995
     -5.85958     -1.31133      7.24007        -0.005300     -0.000504      0.001202
     -1.77202      5.90061      7.24459         0.003669      0.001568      0.007979
     -0.59029     -5.69120      8.19447        -0.003230     -0.009963      0.038519
      3.68533      0.91126      6.67822        -0.007205     -0.004062     -0.024892
      4.54371      3.40856      6.97523        -0.010404      0.000448     -0.006379
     -4.62024     -1.81397      8.16624        -0.008570      0.005369      0.002567
     -1.88197     -0.24157      8.20026        -0.008174      0.002892     -0.001844
     -1.87397     -0.30086     11.36581        -0.008528      0.002366     -0.002957
     -0.68098      5.05126      6.40009        -0.005527      0.004631      0.000462
     -0.58910      1.94803      6.49236         0.006556     -0.007213      0.003398
     -0.54504      1.96598      3.33184        -0.001734     -0.000923     -0.004741
      0.72642     -1.93090      8.20557        -0.004478     -0.000064     -0.004202
      0.75946     -1.92879     11.42278        -0.005710      0.001828     -0.006415
      0.86610     -5.00319      8.29216        -0.007607     -0.001413      0.012628
      2.06357      0.25292      3.40391        -0.025167      0.007173     -0.001284
      4.91442      1.88278      6.47726        -0.008044      0.000091     -0.003804
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.58984654 eV

  ML energy  without entropy=     -320.58984654  ML energy(sigma->0) =     -320.58984654

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.67193412 E(eV): -.32058985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      962  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54668   -12.96097   -14.55597     0.97349    -1.30674    -0.54365
  in kB     -26.97589   -25.80955   -28.98572     1.93854    -2.60216    -1.08260
  external pressure =      -27.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.26 kB
  Total+kin.   -26.976     -25.809     -28.986       1.938      -2.602      -1.083
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10917      0.25481      6.51280        -0.020419      0.001214     -0.002298
      0.37554     -4.03894      4.77925         0.023120      0.022032      0.005564
      1.29654     -2.99052      4.72894         0.115472     -0.066940     -0.010468
      0.78995     -2.00044      4.85161         0.065187      0.007265     -0.016254
     -2.16626      3.87866      8.64252         0.035322     -0.046502      0.000083
      2.00113     -3.06809      5.57560         0.021492     -0.030255      0.002401
     -5.04342     -1.68866      9.73339        -0.003712      0.007947      0.001926
     -4.22322     -3.35573      7.83898        -0.006890      0.002095      0.007665
     -3.35121     -0.84692      7.87165        -0.003850      0.000972     -0.001994
     -1.77315      0.13522      9.79286        -0.009175      0.004554     -0.001043
     -1.75022      1.37012      2.43563        -0.012766      0.001820      0.011412
     -1.74073      1.14834      7.36287        -0.002030      0.001569     -0.001807
     -0.95251      1.81744      4.90135         0.021406     -0.012888      0.001343
     -0.81014      3.52057      6.92853        -0.006160     -0.000594     -0.002452
     -0.74869     -1.32856      7.78400        -0.001359      0.004570      0.003418
     -0.52888     -1.03919     11.88788        -0.002515      0.003959     -0.005287
     -4.39111      2.02523      9.66737        -0.026433      0.081703      0.006876
      0.71303     -3.49527      7.68247        -0.012483     -0.002932      0.005973
      0.83388      5.58281      6.67661        -0.001552     -0.002742      0.000121
      0.78799      1.13875      2.94689         0.000595      0.011088     -0.026115
      0.89185     -1.84950      9.81548         0.004431      0.004953     -0.002772
      0.88055      1.45120      6.84101         0.001468      0.005882      0.024203
      1.43739     -4.94546      9.80323         0.009533      0.001528      0.002172
      1.91850     -1.18197      7.47325        -0.002972     -0.006026     -0.010532
      1.85653     -0.36224      4.87218        -0.075117      0.002962     -0.001361
     -2.07635      1.07757     12.21251        -0.010893      0.000500     -0.001003
     -5.85960     -1.31134      7.24008        -0.005316     -0.000506      0.001215
     -1.77201      5.90062      7.24462         0.003697      0.001606      0.007987
     -0.59031     -5.69124      8.19463        -0.003249     -0.009960      0.038685
      3.68530      0.91125      6.67812        -0.007221     -0.004075     -0.025012
      4.54367      3.40856      6.97520        -0.010424      0.000440     -0.006392
     -4.62026     -1.81396      8.16624        -0.008590      0.005359      0.002571
     -1.88199     -0.24156      8.20026        -0.008191      0.002882     -0.001850
     -1.87399     -0.30085     11.36580        -0.008553      0.002352     -0.002980
     -0.68099      5.05127      6.40009        -0.005549      0.004604      0.000486
     -0.58908      1.94802      6.49237         0.006558     -0.007208      0.003389
     -0.54504      1.96598      3.33183        -0.001759     -0.000897     -0.004764
      0.72641     -1.93090      8.20556        -0.004486     -0.000063     -0.004203
      0.75945     -1.92879     11.42276        -0.005724      0.001822     -0.006421
      0.86608     -5.00319      8.29219        -0.007614     -0.001408      0.012675
      2.06351      0.25294      3.40391        -0.025235      0.007236     -0.001330
      4.91440      1.88278      6.47725        -0.008041      0.000084     -0.003830
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59022778 eV

  ML energy  without entropy=     -320.59022778  ML energy(sigma->0) =     -320.59022778

      MLFF:  cpu time      0.0118: real time      0.0122
     LOOP+:  cpu time      0.0118: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.67419622 E(eV): -.32059023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      963  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54806   -12.96264   -14.55694     0.97133    -1.30651    -0.54336
  in kB     -26.97864   -25.81288   -28.98764     1.93424    -2.60169    -1.08200
  external pressure =      -27.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.26 kB
  Total+kin.   -26.978     -25.813     -28.988       1.934      -2.602      -1.082
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10912      0.25481      6.51279        -0.020484      0.001237     -0.002274
      0.37566     -4.03882      4.77928         0.023133      0.022174      0.005583
      1.29715     -2.99087      4.72889         0.115813     -0.067202     -0.010522
      0.79134     -2.00028      4.85126         0.065441      0.007269     -0.016306
     -2.16551      3.87767      8.64252         0.035403     -0.046708      0.000085
      2.00159     -3.06874      5.57565         0.021545     -0.030396      0.002400
     -5.04343     -1.68863      9.73340        -0.003717      0.007890      0.001938
     -4.22325     -3.35573      7.83901        -0.006901      0.002099      0.007636
     -3.35123     -0.84692      7.87165        -0.003866      0.000976     -0.001977
     -1.77318      0.13524      9.79285        -0.009182      0.004566     -0.001049
     -1.75027      1.37013      2.43568        -0.012800      0.001804      0.011448
     -1.74074      1.14834      7.36287        -0.002018      0.001541     -0.001839
     -0.95243      1.81738      4.90136         0.021434     -0.012839      0.001341
     -0.81016      3.52057      6.92852        -0.006215     -0.000600     -0.002374
     -0.74870     -1.32854      7.78401        -0.001368      0.004558      0.003430
     -0.52889     -1.03917     11.88785        -0.002523      0.003962     -0.005296
     -4.39122      2.02556      9.66739        -0.026551      0.082036      0.006934
      0.71298     -3.49528      7.68249        -0.012487     -0.002937      0.005990
      0.83387      5.58280      6.67661        -0.001551     -0.002778      0.000100
      0.78799      1.13879      2.94679         0.000591      0.011133     -0.026155
      0.89187     -1.84948      9.81547         0.004441      0.004960     -0.002773
      0.88056      1.45123      6.84111         0.001479      0.005930      0.024211
      1.43743     -4.94545      9.80323         0.009590      0.001542      0.002176
      1.91849     -1.18199      7.47320        -0.002986     -0.006007     -0.010532
      1.85623     -0.36223      4.87217        -0.075328      0.002992     -0.001380
     -2.07639      1.07758     12.21251        -0.010949      0.000483     -0.001011
     -5.85962     -1.31134      7.24008        -0.005333     -0.000507      0.001228
     -1.77199      5.90062      7.24465         0.003725      0.001643      0.007995
     -0.59032     -5.69128      8.19478        -0.003269     -0.009957      0.038851
      3.68527      0.91123      6.67802        -0.007237     -0.004087     -0.025133
      4.54363      3.40857      6.97518        -0.010443      0.000432     -0.006404
     -4.62028     -1.81395      8.16625        -0.008611      0.005350      0.002576
     -1.88201     -0.24156      8.20026        -0.008208      0.002871     -0.001855
     -1.87401     -0.30084     11.36579        -0.008578      0.002339     -0.003004
     -0.68100      5.05128      6.40009        -0.005571      0.004577      0.000510
     -0.58906      1.94800      6.49238         0.006560     -0.007203      0.003379
     -0.54505      1.96598      3.33182        -0.001784     -0.000871     -0.004788
      0.72640     -1.93090      8.20555        -0.004495     -0.000063     -0.004204
      0.75944     -1.92878     11.42275        -0.005739      0.001816     -0.006426
      0.86606     -5.00320      8.29222        -0.007621     -0.001402      0.012722
      2.06345      0.25296      3.40391        -0.025303      0.007298     -0.001377
      4.91438      1.88278      6.47724        -0.008037      0.000077     -0.003855
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59061024 eV

  ML energy  without entropy=     -320.59061024  ML energy(sigma->0) =     -320.59061024

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.67645803 E(eV): -.32059061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      964  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54944   -12.96432   -14.55790     0.96917    -1.30627    -0.54306
  in kB     -26.98139   -25.81623   -28.98957     1.92993    -2.60122    -1.08142
  external pressure =      -27.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.26 kB
  Total+kin.   -26.981     -25.816     -28.990       1.930      -2.601      -1.081
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10908      0.25482      6.51279        -0.020549      0.001261     -0.002249
      0.37579     -4.03870      4.77931         0.023146      0.022317      0.005601
      1.29777     -2.99123      4.72883         0.116153     -0.067466     -0.010576
      0.79273     -2.00013      4.85091         0.065694      0.007273     -0.016358
     -2.16475      3.87668      8.64252         0.035483     -0.046915      0.000087
      2.00205     -3.06938      5.57571         0.021599     -0.030537      0.002399
     -5.04345     -1.68860      9.73341        -0.003723      0.007833      0.001949
     -4.22328     -3.35572      7.83904        -0.006913      0.002103      0.007608
     -3.35124     -0.84691      7.87164        -0.003882      0.000980     -0.001961
     -1.77322      0.13526      9.79285        -0.009189      0.004578     -0.001056
     -1.75032      1.37014      2.43572        -0.012833      0.001788      0.011484
     -1.74075      1.14835      7.36286        -0.002006      0.001513     -0.001872
     -0.95234      1.81733      4.90136         0.021462     -0.012789      0.001338
     -0.81019      3.52057      6.92851        -0.006269     -0.000605     -0.002296
     -0.74870     -1.32853      7.78403        -0.001377      0.004546      0.003442
     -0.52890     -1.03916     11.88783        -0.002532      0.003966     -0.005305
     -4.39132      2.02589      9.66742        -0.026669      0.082370      0.006992
      0.71293     -3.49529      7.68251        -0.012490     -0.002941      0.006007
      0.83386      5.58279      6.67661        -0.001550     -0.002813      0.000079
      0.78799      1.13884      2.94668         0.000588      0.011178     -0.026194
      0.89189     -1.84946      9.81545         0.004451      0.004967     -0.002773
      0.88057      1.45125      6.84120         0.001490      0.005979      0.024219
      1.43747     -4.94545      9.80324         0.009648      0.001556      0.002180
      1.91848     -1.18201      7.47316        -0.002999     -0.005988     -0.010532
      1.85593     -0.36221      4.87217        -0.075538      0.003022     -0.001399
     -2.07644      1.07758     12.21250        -0.011005      0.000466     -0.001019
     -5.85964     -1.31134      7.24009        -0.005350     -0.000508      0.001241
     -1.77198      5.90063      7.24468         0.003753      0.001681      0.008004
     -0.59033     -5.69132      8.19494        -0.003289     -0.009955      0.039017
      3.68524      0.91121      6.67792        -0.007253     -0.004100     -0.025253
      4.54359      3.40857      6.97515        -0.010463      0.000425     -0.006416
     -4.62030     -1.81394      8.16626        -0.008631      0.005341      0.002581
     -1.88203     -0.24155      8.20025        -0.008225      0.002860     -0.001861
     -1.87403     -0.30084     11.36579        -0.008603      0.002328     -0.003029
     -0.68102      5.05129      6.40009        -0.005592      0.004550      0.000534
     -0.58905      1.94798      6.49238         0.006561     -0.007198      0.003370
     -0.54505      1.96597      3.33181        -0.001809     -0.000845     -0.004812
      0.72639     -1.93090      8.20554        -0.004504     -0.000063     -0.004204
      0.75942     -1.92878     11.42273        -0.005753      0.001810     -0.006431
      0.86604     -5.00320      8.29225        -0.007629     -0.001397      0.012769
      2.06340      0.25297      3.40391        -0.025371      0.007361     -0.001424
      4.91437      1.88278      6.47723        -0.008034      0.000070     -0.003881
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59099373 eV

  ML energy  without entropy=     -320.59099373  ML energy(sigma->0) =     -320.59099373

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.67871851 E(eV): -.32059099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      965  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55082   -12.96601   -14.55887     0.96700    -1.30603    -0.54277
  in kB     -26.98413   -25.81958   -28.99149     1.92562    -2.60074    -1.08082
  external pressure =      -27.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.26 kB
  Total+kin.   -26.984     -25.819     -28.991       1.926      -2.601      -1.081
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10903      0.25482      6.51278        -0.020614      0.001284     -0.002224
      0.37591     -4.03858      4.77934         0.023159      0.022460      0.005619
      1.29838     -2.99159      4.72877         0.116494     -0.067729     -0.010629
      0.79412     -1.99997      4.85057         0.065948      0.007276     -0.016410
     -2.16400      3.87569      8.64252         0.035564     -0.047123      0.000090
      2.00251     -3.07003      5.57576         0.021652     -0.030679      0.002398
     -5.04346     -1.68857      9.73342        -0.003728      0.007775      0.001961
     -4.22331     -3.35571      7.83907        -0.006925      0.002106      0.007579
     -3.35126     -0.84691      7.87163        -0.003898      0.000984     -0.001944
     -1.77326      0.13528      9.79285        -0.009196      0.004591     -0.001063
     -1.75037      1.37014      2.43577        -0.012867      0.001771      0.011520
     -1.74076      1.14835      7.36285        -0.001993      0.001486     -0.001904
     -0.95226      1.81728      4.90137         0.021490     -0.012740      0.001335
     -0.81021      3.52057      6.92850        -0.006323     -0.000611     -0.002217
     -0.74871     -1.32851      7.78404        -0.001387      0.004534      0.003454
     -0.52891     -1.03914     11.88781        -0.002540      0.003969     -0.005314
     -4.39143      2.02621      9.66745        -0.026786      0.082704      0.007049
      0.71288     -3.49531      7.68254        -0.012494     -0.002946      0.006024
      0.83386      5.58278      6.67661        -0.001548     -0.002848      0.000058
      0.78800      1.13888      2.94658         0.000584      0.011223     -0.026234
      0.89191     -1.84944      9.81544         0.004461      0.004974     -0.002774
      0.88057      1.45127      6.84130         0.001501      0.006027      0.024227
      1.43751     -4.94544      9.80325         0.009706      0.001570      0.002184
      1.91847     -1.18204      7.47312        -0.003013     -0.005969     -0.010532
      1.85563     -0.36220      4.87216        -0.075747      0.003052     -0.001419
     -2.07648      1.07758     12.21250        -0.011061      0.000450     -0.001026
     -5.85966     -1.31134      7.24009        -0.005367     -0.000509      0.001254
     -1.77196      5.90063      7.24472         0.003781      0.001719      0.008012
     -0.59035     -5.69136      8.19509        -0.003308     -0.009952      0.039182
      3.68521      0.91120      6.67782        -0.007269     -0.004112     -0.025373
      4.54354      3.40857      6.97513        -0.010482      0.000417     -0.006429
     -4.62032     -1.81393      8.16626        -0.008651      0.005331      0.002585
     -1.88204     -0.24154      8.20025        -0.008241      0.002850     -0.001866
     -1.87404     -0.30083     11.36578        -0.008628      0.002318     -0.003054
     -0.68103      5.05130      6.40009        -0.005614      0.004523      0.000558
     -0.58904      1.94797      6.49239         0.006563     -0.007193      0.003360
     -0.54505      1.96597      3.33180        -0.001834     -0.000819     -0.004835
      0.72638     -1.93090      8.20553        -0.004512     -0.000063     -0.004205
      0.75941     -1.92878     11.42272        -0.005768      0.001805     -0.006437
      0.86603     -5.00320      8.29228        -0.007636     -0.001392      0.012816
      2.06334      0.25299      3.40390        -0.025439      0.007424     -0.001471
      4.91435      1.88278      6.47722        -0.008031      0.000063     -0.003906
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59137822 eV

  ML energy  without entropy=     -320.59137822  ML energy(sigma->0) =     -320.59137822

      MLFF:  cpu time      0.0102: real time      0.0318
     LOOP+:  cpu time      0.0102: real time      0.0318

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.68097739 E(eV): -.32059138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      966  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55219   -12.96768   -14.55983     0.96484    -1.30579    -0.54247
  in kB     -26.98687   -25.82292   -28.99341     1.92132    -2.60026    -1.08023
  external pressure =      -27.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.27 kB
  Total+kin.   -26.987     -25.823     -28.993       1.921      -2.600      -1.080
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10898      0.25482      6.51278        -0.020679      0.001308     -0.002198
      0.37603     -4.03847      4.77937         0.023172      0.022602      0.005638
      1.29900     -2.99194      4.72872         0.116834     -0.067994     -0.010682
      0.79551     -1.99982      4.85022         0.066202      0.007279     -0.016463
     -2.16325      3.87470      8.64253         0.035644     -0.047330      0.000092
      2.00296     -3.07067      5.57581         0.021705     -0.030820      0.002397
     -5.04348     -1.68853      9.73343        -0.003733      0.007718      0.001973
     -4.22333     -3.35570      7.83910        -0.006936      0.002110      0.007550
     -3.35127     -0.84691      7.87162        -0.003914      0.000988     -0.001927
     -1.77329      0.13530      9.79284        -0.009203      0.004603     -0.001070
     -1.75042      1.37015      2.43581        -0.012901      0.001755      0.011556
     -1.74077      1.14836      7.36285        -0.001981      0.001458     -0.001936
     -0.95217      1.81723      4.90138         0.021518     -0.012690      0.001333
     -0.81024      3.52056      6.92849        -0.006377     -0.000617     -0.002139
     -0.74872     -1.32849      7.78406        -0.001396      0.004522      0.003466
     -0.52892     -1.03913     11.88779        -0.002549      0.003972     -0.005323
     -4.39153      2.02654      9.66748        -0.026903      0.083038      0.007106
      0.71283     -3.49532      7.68256        -0.012498     -0.002950      0.006042
      0.83385      5.58276      6.67661        -0.001547     -0.002884      0.000037
      0.78800      1.13892      2.94648         0.000581      0.011269     -0.026273
      0.89192     -1.84942      9.81543         0.004472      0.004981     -0.002775
      0.88058      1.45130      6.84140         0.001511      0.006075      0.024235
      1.43754     -4.94543      9.80326         0.009763      0.001583      0.002188
      1.91845     -1.18206      7.47308        -0.003026     -0.005950     -0.010532
      1.85533     -0.36219      4.87216        -0.075956      0.003082     -0.001438
     -2.07652      1.07758     12.21249        -0.011117      0.000433     -0.001034
     -5.85969     -1.31134      7.24010        -0.005384     -0.000510      0.001268
     -1.77195      5.90064      7.24475         0.003809      0.001757      0.008020
     -0.59036     -5.69140      8.19525        -0.003328     -0.009949      0.039347
      3.68518      0.91118      6.67772        -0.007285     -0.004125     -0.025493
      4.54350      3.40857      6.97510        -0.010501      0.000409     -0.006441
     -4.62034     -1.81391      8.16627        -0.008672      0.005322      0.002590
     -1.88206     -0.24154      8.20024        -0.008258      0.002840     -0.001872
     -1.87406     -0.30083     11.36577        -0.008653      0.002306     -0.003079
     -0.68104      5.05131      6.40010        -0.005636      0.004496      0.000582
     -0.58902      1.94795      6.49240         0.006565     -0.007188      0.003350
     -0.54506      1.96597      3.33179        -0.001860     -0.000793     -0.004859
      0.72637     -1.93090      8.20552        -0.004521     -0.000062     -0.004206
      0.75940     -1.92877     11.42270        -0.005783      0.001799     -0.006442
      0.86601     -5.00321      8.29231        -0.007644     -0.001387      0.012862
      2.06328      0.25301      3.40390        -0.025507      0.007487     -0.001519
      4.91433      1.88278      6.47722        -0.008028      0.000056     -0.003931
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59176360 eV

  ML energy  without entropy=     -320.59176360  ML energy(sigma->0) =     -320.59176360

      MLFF:  cpu time      0.0106: real time      0.0137
     LOOP+:  cpu time      0.0106: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.68323406 E(eV): -.32059176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      967  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55357   -12.96936   -14.56079     0.96268    -1.30555    -0.54217
  in kB     -26.98961   -25.82626   -28.99531     1.91701    -2.59979    -1.07964
  external pressure =      -27.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.27 kB
  Total+kin.   -26.989     -25.826     -28.995       1.917      -2.600      -1.080
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10893      0.25483      6.51277        -0.020744      0.001331     -0.002173
      0.37615     -4.03835      4.77940         0.023186      0.022744      0.005656
      1.29961     -2.99230      4.72866         0.117174     -0.068258     -0.010734
      0.79690     -1.99967      4.84988         0.066455      0.007282     -0.016515
     -2.16250      3.87371      8.64253         0.035724     -0.047536      0.000093
      2.00342     -3.07132      5.57586         0.021757     -0.030961      0.002397
     -5.04349     -1.68850      9.73343        -0.003739      0.007660      0.001984
     -4.22336     -3.35569      7.83913        -0.006948      0.002114      0.007522
     -3.35129     -0.84690      7.87161        -0.003930      0.000992     -0.001910
     -1.77333      0.13532      9.79284        -0.009210      0.004616     -0.001077
     -1.75047      1.37016      2.43586        -0.012934      0.001739      0.011592
     -1.74077      1.14837      7.36284        -0.001969      0.001431     -0.001969
     -0.95209      1.81718      4.90138         0.021546     -0.012640      0.001330
     -0.81026      3.52056      6.92848        -0.006431     -0.000623     -0.002061
     -0.74872     -1.32847      7.78407        -0.001406      0.004510      0.003479
     -0.52893     -1.03911     11.88777        -0.002558      0.003976     -0.005332
     -4.39164      2.02687      9.66750        -0.027020      0.083371      0.007163
      0.71278     -3.49533      7.68258        -0.012501     -0.002955      0.006059
      0.83385      5.58275      6.67661        -0.001546     -0.002919      0.000016
      0.78800      1.13897      2.94637         0.000577      0.011314     -0.026313
      0.89194     -1.84940      9.81542         0.004482      0.004989     -0.002775
      0.88058      1.45132      6.84149         0.001522      0.006123      0.024244
      1.43758     -4.94543      9.80327         0.009821      0.001597      0.002192
      1.91844     -1.18209      7.47304        -0.003040     -0.005931     -0.010532
      1.85503     -0.36218      4.87215        -0.076163      0.003112     -0.001458
     -2.07657      1.07758     12.21249        -0.011173      0.000417     -0.001042
     -5.85971     -1.31135      7.24010        -0.005401     -0.000511      0.001281
     -1.77193      5.90065      7.24478         0.003837      0.001794      0.008027
     -0.59037     -5.69144      8.19540        -0.003347     -0.009947      0.039511
      3.68515      0.91116      6.67762        -0.007301     -0.004137     -0.025612
      4.54346      3.40857      6.97508        -0.010520      0.000401     -0.006454
     -4.62036     -1.81390      8.16627        -0.008693      0.005313      0.002595
     -1.88208     -0.24153      8.20024        -0.008276      0.002829     -0.001878
     -1.87408     -0.30082     11.36577        -0.008678      0.002294     -0.003103
     -0.68105      5.05132      6.40010        -0.005658      0.004469      0.000607
     -0.58901      1.94793      6.49241         0.006566     -0.007183      0.003341
     -0.54506      1.96597      3.33178        -0.001885     -0.000766     -0.004883
      0.72636     -1.93090      8.20551        -0.004530     -0.000062     -0.004207
      0.75939     -1.92877     11.42269        -0.005797      0.001793     -0.006447
      0.86599     -5.00321      8.29234        -0.007651     -0.001382      0.012909
      2.06322      0.25302      3.40390        -0.025574      0.007550     -0.001567
      4.91431      1.88278      6.47721        -0.008025      0.000049     -0.003957
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59214986 eV

  ML energy  without entropy=     -320.59214986  ML energy(sigma->0) =     -320.59214986

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.68548853 E(eV): -.32059215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      968  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55494   -12.97103   -14.56174     0.96052    -1.30532    -0.54187
  in kB     -26.99234   -25.82958   -28.99721     1.91271    -2.59932    -1.07904
  external pressure =      -27.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.27 kB
  Total+kin.   -26.992     -25.830     -28.997       1.913      -2.599      -1.079
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10888      0.25483      6.51277        -0.020809      0.001354     -0.002146
      0.37628     -4.03823      4.77943         0.023199      0.022886      0.005674
      1.30022     -2.99265      4.72861         0.117513     -0.068523     -0.010787
      0.79828     -1.99951      4.84953         0.066709      0.007284     -0.016568
     -2.16176      3.87272      8.64253         0.035804     -0.047741      0.000094
      2.00387     -3.07196      5.57591         0.021810     -0.031103      0.002396
     -5.04351     -1.68847      9.73344        -0.003744      0.007603      0.001996
     -4.22339     -3.35568      7.83916        -0.006960      0.002118      0.007493
     -3.35130     -0.84690      7.87161        -0.003946      0.000996     -0.001893
     -1.77337      0.13533      9.79283        -0.009217      0.004629     -0.001084
     -1.75052      1.37016      2.43590        -0.012968      0.001722      0.011628
     -1.74078      1.14837      7.36283        -0.001956      0.001403     -0.002001
     -0.95200      1.81713      4.90139         0.021573     -0.012590      0.001328
     -0.81029      3.52056      6.92847        -0.006485     -0.000629     -0.001982
     -0.74873     -1.32845      7.78408        -0.001415      0.004498      0.003491
     -0.52894     -1.03909     11.88775        -0.002566      0.003979     -0.005341
     -4.39175      2.02719      9.66753        -0.027137      0.083705      0.007220
      0.71273     -3.49534      7.68261        -0.012505     -0.002959      0.006076
      0.83384      5.58274      6.67661        -0.001545     -0.002954     -0.000006
      0.78800      1.13901      2.94627         0.000574      0.011359     -0.026352
      0.89196     -1.84939      9.81541         0.004492      0.004996     -0.002776
      0.88059      1.45134      6.84159         0.001533      0.006171      0.024252
      1.43762     -4.94542      9.80328         0.009878      0.001610      0.002196
      1.91843     -1.18211      7.47300        -0.003053     -0.005912     -0.010531
      1.85473     -0.36217      4.87215        -0.076369      0.003143     -0.001477
     -2.07661      1.07759     12.21249        -0.011229      0.000401     -0.001050
     -5.85973     -1.31135      7.24011        -0.005418     -0.000512      0.001294
     -1.77192      5.90065      7.24481         0.003864      0.001832      0.008035
     -0.59038     -5.69148      8.19555        -0.003367     -0.009944      0.039675
      3.68513      0.91115      6.67752        -0.007317     -0.004150     -0.025731
      4.54342      3.40858      6.97505        -0.010540      0.000394     -0.006466
     -4.62038     -1.81389      8.16628        -0.008713      0.005304      0.002600
     -1.88210     -0.24152      8.20023        -0.008293      0.002819     -0.001883
     -1.87410     -0.30082     11.36576        -0.008703      0.002281     -0.003126
     -0.68107      5.05133      6.40010        -0.005680      0.004442      0.000631
     -0.58899      1.94792      6.49241         0.006568     -0.007177      0.003331
     -0.54507      1.96597      3.33176        -0.001910     -0.000740     -0.004907
      0.72635     -1.93090      8.20550        -0.004539     -0.000062     -0.004208
      0.75937     -1.92876     11.42267        -0.005812      0.001788     -0.006453
      0.86598     -5.00321      8.29236        -0.007659     -0.001377      0.012956
      2.06317      0.25304      3.40389        -0.025642      0.007613     -0.001616
      4.91429      1.88278      6.47720        -0.008021      0.000042     -0.003982
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59253693 eV

  ML energy  without entropy=     -320.59253693  ML energy(sigma->0) =     -320.59253693

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.68774039 E(eV): -.32059254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      969  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55631   -12.97270   -14.56269     0.95836    -1.30508    -0.54157
  in kB     -26.99507   -25.83290   -28.99911     1.90841    -2.59885    -1.07845
  external pressure =      -27.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.28 kB
  Total+kin.   -26.995     -25.833     -28.999       1.908      -2.599      -1.078
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10883      0.25483      6.51276        -0.020874      0.001377     -0.002119
      0.37640     -4.03811      4.77946         0.023214      0.023028      0.005692
      1.30083     -2.99301      4.72855         0.117853     -0.068788     -0.010840
      0.79967     -1.99936      4.84919         0.066961      0.007285     -0.016620
     -2.16101      3.87173      8.64253         0.035884     -0.047945      0.000094
      2.00433     -3.07261      5.57596         0.021862     -0.031244      0.002396
     -5.04352     -1.68844      9.73345        -0.003750      0.007546      0.002008
     -4.22341     -3.35568      7.83919        -0.006972      0.002122      0.007464
     -3.35132     -0.84689      7.87160        -0.003962      0.001000     -0.001876
     -1.77340      0.13535      9.79283        -0.009225      0.004642     -0.001092
     -1.75057      1.37017      2.43595        -0.013002      0.001706      0.011664
     -1.74079      1.14838      7.36282        -0.001944      0.001376     -0.002034
     -0.95192      1.81708      4.90139         0.021601     -0.012540      0.001325
     -0.81031      3.52056      6.92847        -0.006539     -0.000635     -0.001904
     -0.74873     -1.32844      7.78410        -0.001425      0.004486      0.003503
     -0.52895     -1.03908     11.88773        -0.002575      0.003983     -0.005350
     -4.39185      2.02752      9.66756        -0.027253      0.084039      0.007276
      0.71268     -3.49535      7.68263        -0.012509     -0.002964      0.006094
      0.83383      5.58273      6.67661        -0.001544     -0.002989     -0.000027
      0.78801      1.13906      2.94617         0.000571      0.011405     -0.026391
      0.89198     -1.84937      9.81540         0.004503      0.005003     -0.002777
      0.88060      1.45137      6.84168         0.001543      0.006219      0.024261
      1.43766     -4.94541      9.80329         0.009935      0.001623      0.002200
      1.91842     -1.18213      7.47295        -0.003066     -0.005893     -0.010530
      1.85443     -0.36215      4.87214        -0.076574      0.003174     -0.001497
     -2.07666      1.07759     12.21248        -0.011284      0.000385     -0.001058
     -5.85975     -1.31135      7.24011        -0.005435     -0.000513      0.001307
     -1.77190      5.90066      7.24484         0.003892      0.001869      0.008043
     -0.59040     -5.69152      8.19571        -0.003387     -0.009941      0.039838
      3.68510      0.91113      6.67742        -0.007333     -0.004162     -0.025850
      4.54338      3.40858      6.97503        -0.010559      0.000386     -0.006479
     -4.62039     -1.81388      8.16628        -0.008734      0.005295      0.002605
     -1.88212     -0.24152      8.20023        -0.008310      0.002809     -0.001889
     -1.87412     -0.30081     11.36575        -0.008728      0.002268     -0.003149
     -0.68108      5.05134      6.40010        -0.005702      0.004415      0.000655
     -0.58898      1.94790      6.49242         0.006569     -0.007172      0.003322
     -0.54507      1.96597      3.33175        -0.001936     -0.000713     -0.004930
      0.72634     -1.93090      8.20549        -0.004548     -0.000062     -0.004209
      0.75936     -1.92876     11.42266        -0.005827      0.001782     -0.006458
      0.86596     -5.00322      8.29239        -0.007667     -0.001372      0.013003
      2.06311      0.25306      3.40389        -0.025710      0.007676     -0.001665
      4.91428      1.88278      6.47719        -0.008018      0.000035     -0.004007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59292483 eV

  ML energy  without entropy=     -320.59292483  ML energy(sigma->0) =     -320.59292483

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.68998978 E(eV): -.32059292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      970  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55768   -12.97436   -14.56364     0.95620    -1.30485    -0.54127
  in kB     -26.99780   -25.83621   -29.00100     1.90411    -2.59839    -1.07785
  external pressure =      -27.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.28 kB
  Total+kin.   -26.998     -25.836     -29.001       1.904      -2.598      -1.078
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10879      0.25483      6.51276        -0.020938      0.001400     -0.002092
      0.37652     -4.03799      4.77949         0.023228      0.023169      0.005710
      1.30144     -2.99336      4.72850         0.118193     -0.069053     -0.010893
      0.80105     -1.99921      4.84884         0.067214      0.007286     -0.016672
     -2.16027      3.87074      8.64253         0.035963     -0.048148      0.000095
      2.00478     -3.07325      5.57601         0.021914     -0.031385      0.002396
     -5.04354     -1.68841      9.73346        -0.003755      0.007488      0.002020
     -4.22344     -3.35567      7.83922        -0.006983      0.002126      0.007435
     -3.35133     -0.84689      7.87159        -0.003978      0.001004     -0.001859
     -1.77344      0.13537      9.79283        -0.009232      0.004655     -0.001099
     -1.75062      1.37018      2.43599        -0.013035      0.001689      0.011700
     -1.74080      1.14838      7.36281        -0.001932      0.001349     -0.002066
     -0.95184      1.81703      4.90140         0.021629     -0.012490      0.001322
     -0.81034      3.52056      6.92846        -0.006592     -0.000641     -0.001825
     -0.74874     -1.32842      7.78411        -0.001435      0.004474      0.003515
     -0.52896     -1.03906     11.88771        -0.002584      0.003986     -0.005360
     -4.39196      2.02784      9.66759        -0.027369      0.084372      0.007333
      0.71263     -3.49536      7.68266        -0.012512     -0.002968      0.006111
      0.83383      5.58272      6.67661        -0.001543     -0.003023     -0.000048
      0.78801      1.13910      2.94606         0.000567      0.011451     -0.026431
      0.89200     -1.84935      9.81539         0.004513      0.005010     -0.002777
      0.88060      1.45139      6.84177         0.001554      0.006267      0.024269
      1.43770     -4.94541      9.80329         0.009992      0.001636      0.002204
      1.91841     -1.18215      7.47291        -0.003079     -0.005874     -0.010530
      1.85414     -0.36214      4.87214        -0.076778      0.003204     -0.001517
     -2.07670      1.07759     12.21248        -0.011340      0.000369     -0.001066
     -5.85977     -1.31135      7.24012        -0.005452     -0.000514      0.001321
     -1.77189      5.90067      7.24487         0.003919      0.001907      0.008050
     -0.59041     -5.69156      8.19586        -0.003406     -0.009938      0.040001
      3.68507      0.91112      6.67732        -0.007349     -0.004174     -0.025968
      4.54334      3.40858      6.97500        -0.010578      0.000378     -0.006491
     -4.62041     -1.81387      8.16629        -0.008755      0.005286      0.002609
     -1.88214     -0.24151      8.20023        -0.008327      0.002799     -0.001895
     -1.87414     -0.30081     11.36575        -0.008753      0.002253     -0.003171
     -0.68109      5.05135      6.40010        -0.005723      0.004388      0.000680
     -0.58896      1.94789      6.49243         0.006571     -0.007167      0.003312
     -0.54508      1.96596      3.33174        -0.001961     -0.000687     -0.004954
      0.72633     -1.93090      8.20548        -0.004557     -0.000062     -0.004210
      0.75935     -1.92876     11.42265        -0.005842      0.001777     -0.006463
      0.86594     -5.00322      8.29242        -0.007675     -0.001367      0.013049
      2.06305      0.25307      3.40388        -0.025777      0.007738     -0.001714
      4.91426      1.88278      6.47718        -0.008015      0.000028     -0.004032
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59331350 eV

  ML energy  without entropy=     -320.59331350  ML energy(sigma->0) =     -320.59331350

      MLFF:  cpu time      0.0103: real time      0.0136
     LOOP+:  cpu time      0.0103: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.69223638 E(eV): -.32059331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      971  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55905   -12.97602   -14.56459     0.95404    -1.30462    -0.54097
  in kB     -27.00052   -25.83952   -29.00288     1.89981    -2.59793    -1.07726
  external pressure =      -27.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.28 kB
  Total+kin.   -27.000     -25.839     -29.003       1.900      -2.598      -1.077
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10874      0.25484      6.51275        -0.021003      0.001423     -0.002065
      0.37664     -4.03787      4.77952         0.023243      0.023311      0.005728
      1.30205     -2.99372      4.72844         0.118532     -0.069318     -0.010946
      0.80243     -1.99906      4.84850         0.067466      0.007287     -0.016725
     -2.15953      3.86975      8.64254         0.036041     -0.048350      0.000096
      2.00523     -3.07390      5.57606         0.021965     -0.031526      0.002396
     -5.04355     -1.68838      9.73346        -0.003760      0.007431      0.002031
     -4.22347     -3.35566      7.83925        -0.006995      0.002130      0.007407
     -3.35135     -0.84689      7.87158        -0.003994      0.001008     -0.001842
     -1.77347      0.13539      9.79282        -0.009239      0.004668     -0.001106
     -1.75067      1.37018      2.43604        -0.013068      0.001673      0.011735
     -1.74080      1.14839      7.36281        -0.001920      0.001322     -0.002098
     -0.95175      1.81698      4.90140         0.021656     -0.012440      0.001320
     -0.81036      3.52055      6.92845        -0.006646     -0.000647     -0.001747
     -0.74874     -1.32840      7.78412        -0.001444      0.004462      0.003528
     -0.52897     -1.03905     11.88769        -0.002593      0.003989     -0.005369
     -4.39206      2.02817      9.66762        -0.027485      0.084705      0.007389
      0.71258     -3.49538      7.68268        -0.012516     -0.002972      0.006129
      0.83382      5.58271      6.67661        -0.001542     -0.003058     -0.000070
      0.78801      1.13915      2.94596         0.000564      0.011496     -0.026470
      0.89201     -1.84933      9.81538         0.004523      0.005017     -0.002778
      0.88061      1.45142      6.84187         0.001564      0.006315      0.024278
      1.43774     -4.94540      9.80330         0.010049      0.001649      0.002208
      1.91839     -1.18218      7.47287        -0.003093     -0.005855     -0.010529
      1.85384     -0.36213      4.87213        -0.076980      0.003235     -0.001538
     -2.07674      1.07759     12.21247        -0.011396      0.000354     -0.001074
     -5.85979     -1.31135      7.24012        -0.005469     -0.000514      0.001334
     -1.77187      5.90068      7.24490         0.003946      0.001944      0.008058
     -0.59042     -5.69159      8.19602        -0.003426     -0.009936      0.040164
      3.68504      0.91110      6.67722        -0.007365     -0.004186     -0.026086
      4.54330      3.40858      6.97497        -0.010596      0.000371     -0.006504
     -4.62043     -1.81385      8.16630        -0.008776      0.005278      0.002614
     -1.88215     -0.24150      8.20022        -0.008345      0.002789     -0.001901
     -1.87416     -0.30080     11.36574        -0.008778      0.002239     -0.003194
     -0.68110      5.05136      6.40010        -0.005745      0.004361      0.000704
     -0.58895      1.94787      6.49244         0.006572     -0.007162      0.003302
     -0.54508      1.96596      3.33173        -0.001986     -0.000660     -0.004978
      0.72632     -1.93090      8.20547        -0.004566     -0.000062     -0.004211
      0.75933     -1.92875     11.42263        -0.005856      0.001772     -0.006469
      0.86593     -5.00322      8.29245        -0.007683     -0.001362      0.013096
      2.06300      0.25309      3.40388        -0.025845      0.007801     -0.001763
      4.91424      1.88278      6.47717        -0.008012      0.000021     -0.004057
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59370297 eV

  ML energy  without entropy=     -320.59370297  ML energy(sigma->0) =     -320.59370297

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.69448041 E(eV): -.32059370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      972  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56042   -12.97768   -14.56553     0.95188    -1.30439    -0.54067
  in kB     -27.00325   -25.84282   -29.00476     1.89552    -2.59746    -1.07666
  external pressure =      -27.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.28 kB
  Total+kin.   -27.003     -25.843     -29.005       1.895      -2.597      -1.077
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10869      0.25484      6.51275        -0.021067      0.001446     -0.002037
      0.37676     -4.03776      4.77955         0.023258      0.023452      0.005746
      1.30265     -2.99407      4.72838         0.118871     -0.069583     -0.010999
      0.80382     -1.99891      4.84816         0.067717      0.007287     -0.016777
     -2.15879      3.86876      8.64254         0.036119     -0.048552      0.000097
      2.00568     -3.07454      5.57611         0.022017     -0.031667      0.002396
     -5.04356     -1.68836      9.73347        -0.003766      0.007374      0.002043
     -4.22350     -3.35565      7.83927        -0.007007      0.002134      0.007378
     -3.35136     -0.84688      7.87158        -0.004010      0.001012     -0.001825
     -1.77351      0.13541      9.79282        -0.009246      0.004681     -0.001113
     -1.75072      1.37019      2.43609        -0.013102      0.001656      0.011771
     -1.74081      1.14839      7.36280        -0.001908      0.001295     -0.002131
     -0.95167      1.81694      4.90141         0.021684     -0.012390      0.001317
     -0.81039      3.52055      6.92844        -0.006699     -0.000653     -0.001668
     -0.74875     -1.32838      7.78414        -0.001454      0.004450      0.003540
     -0.52898     -1.03903     11.88767        -0.002601      0.003993     -0.005379
     -4.39217      2.02849      9.66764        -0.027600      0.085038      0.007445
      0.71254     -3.49539      7.68270        -0.012520     -0.002977      0.006146
      0.83382      5.58270      6.67661        -0.001541     -0.003093     -0.000091
      0.78801      1.13919      2.94586         0.000561      0.011542     -0.026509
      0.89203     -1.84931      9.81537         0.004534      0.005024     -0.002779
      0.88061      1.45144      6.84196         0.001574      0.006363      0.024287
      1.43777     -4.94540      9.80331         0.010106      0.001662      0.002212
      1.91838     -1.18220      7.47283        -0.003105     -0.005837     -0.010527
      1.85355     -0.36212      4.87212        -0.077182      0.003266     -0.001558
     -2.07679      1.07759     12.21247        -0.011451      0.000338     -0.001082
     -5.85981     -1.31136      7.24013        -0.005486     -0.000515      0.001347
     -1.77186      5.90068      7.24494         0.003973      0.001981      0.008065
     -0.59044     -5.69163      8.19617        -0.003446     -0.009933      0.040326
      3.68501      0.91108      6.67712        -0.007382     -0.004198     -0.026204
      4.54326      3.40858      6.97495        -0.010615      0.000363     -0.006516
     -4.62045     -1.81384      8.16630        -0.008797      0.005269      0.002619
     -1.88217     -0.24150      8.20022        -0.008362      0.002779     -0.001907
     -1.87418     -0.30080     11.36573        -0.008803      0.002224     -0.003216
     -0.68112      5.05137      6.40010        -0.005767      0.004334      0.000729
     -0.58893      1.94785      6.49244         0.006573     -0.007156      0.003293
     -0.54508      1.96596      3.33172        -0.002012     -0.000633     -0.005002
      0.72631     -1.93090      8.20546        -0.004575     -0.000062     -0.004212
      0.75932     -1.92875     11.42262        -0.005871      0.001766     -0.006474
      0.86591     -5.00322      8.29248        -0.007691     -0.001357      0.013143
      2.06294      0.25311      3.40388        -0.025912      0.007864     -0.001813
      4.91422      1.88278      6.47716        -0.008009      0.000014     -0.004082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59409320 eV

  ML energy  without entropy=     -320.59409320  ML energy(sigma->0) =     -320.59409320

      MLFF:  cpu time      0.0114: real time      0.0121
     LOOP+:  cpu time      0.0114: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.69672160 E(eV): -.32059409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      973  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56178   -12.97933   -14.56647     0.94973    -1.30416    -0.54037
  in kB     -27.00596   -25.84611   -29.00663     1.89122    -2.59700    -1.07606
  external pressure =      -27.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.29 kB
  Total+kin.   -27.006     -25.846     -29.007       1.891      -2.597      -1.076
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10864      0.25484      6.51274        -0.021132      0.001468     -0.002009
      0.37687     -4.03764      4.77958         0.023274      0.023593      0.005763
      1.30326     -2.99443      4.72833         0.119210     -0.069848     -0.011053
      0.80519     -1.99876      4.84782         0.067969      0.007286     -0.016829
     -2.15806      3.86777      8.64254         0.036196     -0.048754      0.000099
      2.00613     -3.07519      5.57616         0.022068     -0.031808      0.002396
     -5.04358     -1.68833      9.73348        -0.003771      0.007316      0.002055
     -4.22352     -3.35564      7.83930        -0.007019      0.002138      0.007349
     -3.35138     -0.84688      7.87157        -0.004026      0.001016     -0.001808
     -1.77355      0.13542      9.79281        -0.009253      0.004694     -0.001120
     -1.75077      1.37020      2.43613        -0.013135      0.001640      0.011807
     -1.74082      1.14840      7.36279        -0.001897      0.001268     -0.002163
     -0.95159      1.81689      4.90141         0.021711     -0.012340      0.001315
     -0.81041      3.52055      6.92844        -0.006752     -0.000659     -0.001590
     -0.74875     -1.32837      7.78415        -0.001464      0.004438      0.003553
     -0.52899     -1.03902     11.88765        -0.002610      0.003996     -0.005388
     -4.39227      2.02882      9.66767        -0.027715      0.085372      0.007500
      0.71249     -3.49540      7.68273        -0.012523     -0.002981      0.006164
      0.83381      5.58268      6.67661        -0.001540     -0.003127     -0.000113
      0.78801      1.13923      2.94576         0.000557      0.011588     -0.026548
      0.89205     -1.84929      9.81536         0.004544      0.005032     -0.002779
      0.88062      1.45146      6.84206         0.001585      0.006410      0.024296
      1.43781     -4.94539      9.80332         0.010162      0.001675      0.002216
      1.91837     -1.18222      7.47279        -0.003118     -0.005818     -0.010526
      1.85325     -0.36211      4.87212        -0.077382      0.003297     -0.001579
     -2.07683      1.07759     12.21247        -0.011506      0.000322     -0.001090
     -5.85983     -1.31136      7.24013        -0.005503     -0.000516      0.001360
     -1.77184      5.90069      7.24497         0.004000      0.002019      0.008072
     -0.59045     -5.69167      8.19633        -0.003465     -0.009930      0.040487
      3.68498      0.91107      6.67702        -0.007398     -0.004210     -0.026321
      4.54322      3.40858      6.97492        -0.010634      0.000355     -0.006529
     -4.62047     -1.81383      8.16631        -0.008817      0.005260      0.002624
     -1.88219     -0.24149      8.20021        -0.008380      0.002770     -0.001912
     -1.87420     -0.30079     11.36573        -0.008828      0.002210     -0.003238
     -0.68113      5.05138      6.40011        -0.005789      0.004306      0.000754
     -0.58892      1.94784      6.49245         0.006575     -0.007151      0.003283
     -0.54509      1.96596      3.33171        -0.002037     -0.000606     -0.005026
      0.72630     -1.93090      8.20545        -0.004585     -0.000062     -0.004213
      0.75931     -1.92874     11.42260        -0.005886      0.001761     -0.006480
      0.86589     -5.00323      8.29251        -0.007699     -0.001352      0.013189
      2.06288      0.25312      3.40387        -0.025980      0.007926     -0.001863
      4.91421      1.88278      6.47715        -0.008006      0.000006     -0.004106
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59448423 eV

  ML energy  without entropy=     -320.59448423  ML energy(sigma->0) =     -320.59448423

      MLFF:  cpu time      0.0100: real time      0.0157
     LOOP+:  cpu time      0.0100: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.69896018 E(eV): -.32059448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      974  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56314   -12.98099   -14.56741     0.94757    -1.30392    -0.54007
  in kB     -27.00868   -25.84941   -29.00850     1.88693    -2.59654    -1.07546
  external pressure =      -27.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.29 kB
  Total+kin.   -27.009     -25.849     -29.008       1.887      -2.597      -1.075
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10860      0.25485      6.51274        -0.021196      0.001491     -0.001981
      0.37699     -4.03752      4.77961         0.023290      0.023734      0.005780
      1.30386     -2.99478      4.72827         0.119549     -0.070113     -0.011106
      0.80657     -1.99861      4.84747         0.068219      0.007285     -0.016880
     -2.15732      3.86678      8.64254         0.036273     -0.048956      0.000100
      2.00658     -3.07583      5.57620         0.022119     -0.031949      0.002396
     -5.04359     -1.68830      9.73349        -0.003777      0.007259      0.002067
     -4.22355     -3.35564      7.83933        -0.007031      0.002142      0.007321
     -3.35139     -0.84688      7.87156        -0.004042      0.001020     -0.001791
     -1.77358      0.13544      9.79281        -0.009260      0.004708     -0.001127
     -1.75082      1.37020      2.43617        -0.013168      0.001623      0.011842
     -1.74083      1.14840      7.36278        -0.001885      0.001241     -0.002195
     -0.95150      1.81684      4.90142         0.021739     -0.012289      0.001312
     -0.81044      3.52055      6.92843        -0.006805     -0.000665     -0.001511
     -0.74876     -1.32835      7.78416        -0.001473      0.004426      0.003565
     -0.52900     -1.03900     11.88763        -0.002619      0.003999     -0.005397
     -4.39238      2.02914      9.66770        -0.027830      0.085705      0.007556
      0.71244     -3.49541      7.68275        -0.012527     -0.002986      0.006181
      0.83380      5.58267      6.67661        -0.001540     -0.003162     -0.000134
      0.78802      1.13928      2.94566         0.000554      0.011633     -0.026587
      0.89206     -1.84927      9.81535         0.004555      0.005039     -0.002780
      0.88063      1.45149      6.84215         0.001595      0.006458      0.024305
      1.43785     -4.94538      9.80333         0.010219      0.001687      0.002220
      1.91836     -1.18224      7.47275        -0.003131     -0.005799     -0.010524
      1.85296     -0.36209      4.87211        -0.077581      0.003328     -0.001599
     -2.07687      1.07759     12.21246        -0.011562      0.000307     -0.001098
     -5.85985     -1.31136      7.24014        -0.005520     -0.000516      0.001373
     -1.77183      5.90070      7.24500         0.004026      0.002056      0.008080
     -0.59046     -5.69171      8.19648        -0.003485     -0.009927      0.040648
      3.68496      0.91105      6.67692        -0.007414     -0.004222     -0.026439
      4.54318      3.40858      6.97490        -0.010653      0.000348     -0.006541
     -4.62049     -1.81382      8.16631        -0.008838      0.005252      0.002629
     -1.88221     -0.24149      8.20021        -0.008397      0.002760     -0.001918
     -1.87422     -0.30079     11.36572        -0.008853      0.002196     -0.003260
     -0.68114      5.05139      6.40011        -0.005811      0.004279      0.000778
     -0.58890      1.94782      6.49246         0.006576     -0.007145      0.003274
     -0.54509      1.96596      3.33170        -0.002063     -0.000579     -0.005049
      0.72629     -1.93090      8.20545        -0.004594     -0.000062     -0.004214
      0.75930     -1.92874     11.42259        -0.005901      0.001756     -0.006485
      0.86587     -5.00323      8.29254        -0.007708     -0.001348      0.013235
      2.06283      0.25314      3.40387        -0.026047      0.007989     -0.001913
      4.91419      1.88278      6.47714        -0.008003     -0.000001     -0.004131
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59487599 eV

  ML energy  without entropy=     -320.59487599  ML energy(sigma->0) =     -320.59487599

      MLFF:  cpu time      0.0104: real time      0.0146
     LOOP+:  cpu time      0.0104: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.70119594 E(eV): -.32059488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      975  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56450   -12.98262   -14.56835     0.94541    -1.30369    -0.53978
  in kB     -27.01137   -25.85266   -29.01037     1.88261    -2.59607    -1.07487
  external pressure =      -27.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.29 kB
  Total+kin.   -27.011     -25.853     -29.010       1.883      -2.596      -1.075
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10855      0.25485      6.51273        -0.021260      0.001513     -0.001952
      0.37711     -4.03740      4.77964         0.023306      0.023875      0.005796
      1.30446     -2.99513      4.72822         0.119887     -0.070378     -0.011159
      0.80795     -1.99847      4.84713         0.068468      0.007286     -0.016931
     -2.15659      3.86579      8.64254         0.036350     -0.049158      0.000102
      2.00702     -3.07647      5.57625         0.022170     -0.032090      0.002396
     -5.04361     -1.68827      9.73350        -0.003782      0.007201      0.002079
     -4.22358     -3.35563      7.83936        -0.007043      0.002146      0.007292
     -3.35141     -0.84687      7.87156        -0.004058      0.001024     -0.001775
     -1.77362      0.13546      9.79280        -0.009267      0.004721     -0.001134
     -1.75087      1.37021      2.43622        -0.013202      0.001607      0.011878
     -1.74083      1.14841      7.36277        -0.001873      0.001214     -0.002228
     -0.95142      1.81679      4.90142         0.021766     -0.012239      0.001309
     -0.81047      3.52054      6.92843        -0.006858     -0.000671     -0.001433
     -0.74877     -1.32833      7.78418        -0.001483      0.004414      0.003578
     -0.52901     -1.03899     11.88760        -0.002628      0.004003     -0.005407
     -4.39248      2.02947      9.66773        -0.027944      0.086038      0.007611
      0.71239     -3.49542      7.68277        -0.012531     -0.002990      0.006199
      0.83380      5.58266      6.67661        -0.001539     -0.003196     -0.000155
      0.78802      1.13932      2.94556         0.000551      0.011679     -0.026626
      0.89208     -1.84925      9.81534         0.004565      0.005046     -0.002781
      0.88063      1.45151      6.84224         0.001605      0.006505      0.024314
      1.43789     -4.94538      9.80334         0.010275      0.001700      0.002224
      1.91835     -1.18227      7.47271        -0.003144     -0.005781     -0.010523
      1.85266     -0.36208      4.87211        -0.077779      0.003359     -0.001620
     -2.07692      1.07760     12.21246        -0.011617      0.000292     -0.001106
     -5.85988     -1.31136      7.24014        -0.005537     -0.000517      0.001387
     -1.77181      5.90071      7.24503         0.004052      0.002093      0.008087
     -0.59048     -5.69175      8.19663        -0.003505     -0.009925      0.040808
      3.68493      0.91104      6.67682        -0.007430     -0.004234     -0.026555
      4.54314      3.40859      6.97488        -0.010671      0.000340     -0.006553
     -4.62051     -1.81381      8.16632        -0.008860      0.005243      0.002634
     -1.88223     -0.24148      8.20021        -0.008415      0.002751     -0.001924
     -1.87424     -0.30078     11.36571        -0.008879      0.002182     -0.003282
     -0.68115      5.05140      6.40011        -0.005833      0.004252      0.000803
     -0.58889      1.94781      6.49247         0.006577     -0.007140      0.003264
     -0.54510      1.96596      3.33169        -0.002089     -0.000551     -0.005073
      0.72628     -1.93090      8.20544        -0.004602     -0.000064     -0.004215
      0.75928     -1.92874     11.42257        -0.005916      0.001751     -0.006490
      0.86586     -5.00323      8.29256        -0.007716     -0.001343      0.013282
      2.06277      0.25316      3.40387        -0.026115      0.008051     -0.001964
      4.91417      1.88278      6.47714        -0.008000     -0.000008     -0.004156
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59526855 eV

  ML energy  without entropy=     -320.59526855  ML energy(sigma->0) =     -320.59526855

      MLFF:  cpu time      0.0101: real time      0.0201
     LOOP+:  cpu time      0.0101: real time      0.0201

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.70342911 E(eV): -.32059527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      976  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56586   -12.98427   -14.56928     0.94325    -1.30345    -0.53948
  in kB     -27.01408   -25.85595   -29.01223     1.87832    -2.59561    -1.07427
  external pressure =      -27.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.29 kB
  Total+kin.   -27.014     -25.856     -29.012       1.878      -2.596      -1.074
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10850      0.25485      6.51273        -0.021324      0.001535     -0.001923
      0.37723     -4.03728      4.77966         0.023323      0.024015      0.005813
      1.30507     -2.99549      4.72816         0.120225     -0.070643     -0.011212
      0.80932     -1.99832      4.84679         0.068718      0.007284     -0.016983
     -2.15586      3.86481      8.64255         0.036427     -0.049359      0.000104
      2.00747     -3.07712      5.57630         0.022220     -0.032231      0.002396
     -5.04362     -1.68824      9.73350        -0.003787      0.007144      0.002091
     -4.22360     -3.35562      7.83939        -0.007056      0.002150      0.007263
     -3.35142     -0.84687      7.87155        -0.004074      0.001028     -0.001758
     -1.77365      0.13548      9.79280        -0.009274      0.004735     -0.001141
     -1.75092      1.37022      2.43626        -0.013235      0.001590      0.011914
     -1.74084      1.14841      7.36277        -0.001861      0.001187     -0.002260
     -0.95134      1.81675      4.90143         0.021793     -0.012188      0.001307
     -0.81049      3.52054      6.92842        -0.006910     -0.000677     -0.001355
     -0.74877     -1.32832      7.78419        -0.001493      0.004402      0.003590
     -0.52902     -1.03897     11.88758        -0.002637      0.004006     -0.005416
     -4.39259      2.02979      9.66776        -0.028057      0.086371      0.007666
      0.71234     -3.49543      7.68280        -0.012534     -0.002995      0.006216
      0.83379      5.58265      6.67661        -0.001538     -0.003230     -0.000177
      0.78802      1.13937      2.94546         0.000547      0.011725     -0.026665
      0.89210     -1.84923      9.81533         0.004575      0.005053     -0.002781
      0.88064      1.45154      6.84233         0.001615      0.006552      0.024323
      1.43793     -4.94537      9.80334         0.010331      0.001712      0.002228
      1.91834     -1.18229      7.47267        -0.003156     -0.005762     -0.010521
      1.85237     -0.36207      4.87210        -0.077976      0.003390     -0.001641
     -2.07696      1.07760     12.21245        -0.011672      0.000276     -0.001114
     -5.85990     -1.31136      7.24015        -0.005555     -0.000517      0.001400
     -1.77180      5.90071      7.24506         0.004079      0.002130      0.008093
     -0.59049     -5.69178      8.19679        -0.003525     -0.009922      0.040968
      3.68490      0.91102      6.67672        -0.007446     -0.004246     -0.026672
      4.54309      3.40859      6.97485        -0.010690      0.000333     -0.006566
     -4.62053     -1.81380      8.16632        -0.008881      0.005235      0.002640
     -1.88225     -0.24147      8.20020        -0.008433      0.002741     -0.001930
     -1.87426     -0.30078     11.36570        -0.008904      0.002168     -0.003305
     -0.68117      5.05141      6.40011        -0.005855      0.004225      0.000828
     -0.58888      1.94779      6.49247         0.006578     -0.007134      0.003254
     -0.54510      1.96596      3.33168        -0.002114     -0.000524     -0.005097
      0.72627     -1.93090      8.20543        -0.004611     -0.000064     -0.004216
      0.75927     -1.92873     11.42256        -0.005931      0.001745     -0.006496
      0.86584     -5.00324      8.29259        -0.007725     -0.001339      0.013328
      2.06271      0.25318      3.40386        -0.026182      0.008114     -0.002015
      4.91415      1.88278      6.47713        -0.007996     -0.000016     -0.004180
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59566185 eV

  ML energy  without entropy=     -320.59566185  ML energy(sigma->0) =     -320.59566185

      MLFF:  cpu time      0.0102: real time      0.0327
     LOOP+:  cpu time      0.0102: real time      0.0327

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.70565946 E(eV): -.32059566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      977  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56721   -12.98592   -14.57021     0.94110    -1.30322    -0.53917
  in kB     -27.01678   -25.85924   -29.01409     1.87403    -2.59514    -1.07367
  external pressure =      -27.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.30 kB
  Total+kin.   -27.017     -25.859     -29.014       1.874      -2.595      -1.074
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10845      0.25486      6.51272        -0.021388      0.001557     -0.001894
      0.37734     -4.03716      4.77969         0.023340      0.024155      0.005829
      1.30567     -2.99584      4.72810         0.120561     -0.070907     -0.011264
      0.81070     -1.99817      4.84645         0.068968      0.007280     -0.017034
     -2.15513      3.86382      8.64255         0.036503     -0.049560      0.000105
      2.00791     -3.07776      5.57635         0.022271     -0.032371      0.002396
     -5.04364     -1.68822      9.73351        -0.003793      0.007087      0.002102
     -4.22363     -3.35561      7.83941        -0.007068      0.002154      0.007234
     -3.35144     -0.84686      7.87154        -0.004090      0.001032     -0.001741
     -1.77369      0.13549      9.79280        -0.009281      0.004748     -0.001148
     -1.75097      1.37022      2.43631        -0.013268      0.001574      0.011949
     -1.74085      1.14842      7.36276        -0.001850      0.001160     -0.002292
     -0.95126      1.81670      4.90143         0.021821     -0.012138      0.001304
     -0.81052      3.52054      6.92841        -0.006963     -0.000683     -0.001276
     -0.74878     -1.32830      7.78420        -0.001503      0.004390      0.003603
     -0.52903     -1.03896     11.88756        -0.002645      0.004009     -0.005426
     -4.39269      2.03012      9.66779        -0.028171      0.086704      0.007721
      0.71230     -3.49544      7.68282        -0.012538     -0.002999      0.006234
      0.83379      5.58264      6.67661        -0.001538     -0.003265     -0.000198
      0.78802      1.13941      2.94536         0.000544      0.011771     -0.026704
      0.89212     -1.84921      9.81532         0.004586      0.005060     -0.002782
      0.88064      1.45156      6.84242         0.001625      0.006600      0.024333
      1.43797     -4.94536      9.80335         0.010387      0.001724      0.002232
      1.91832     -1.18231      7.47263        -0.003169     -0.005743     -0.010519
      1.85208     -0.36205      4.87209        -0.078172      0.003421     -0.001663
     -2.07700      1.07760     12.21245        -0.011727      0.000261     -0.001123
     -5.85992     -1.31137      7.24015        -0.005572     -0.000517      0.001413
     -1.77178      5.90072      7.24509         0.004105      0.002167      0.008100
     -0.59050     -5.69182      8.19694        -0.003544     -0.009919      0.041128
      3.68487      0.91100      6.67662        -0.007462     -0.004258     -0.026788
      4.54305      3.40859      6.97483        -0.010708      0.000325     -0.006578
     -4.62055     -1.81379      8.16633        -0.008902      0.005227      0.002645
     -1.88226     -0.24147      8.20020        -0.008450      0.002732     -0.001936
     -1.87428     -0.30077     11.36570        -0.008929      0.002154     -0.003327
     -0.68118      5.05142      6.40011        -0.005878      0.004198      0.000852
     -0.58886      1.94778      6.49248         0.006579     -0.007128      0.003245
     -0.54511      1.96595      3.33167        -0.002140     -0.000497     -0.005121
      0.72626     -1.93090      8.20542        -0.004621     -0.000065     -0.004217
      0.75926     -1.92873     11.42255        -0.005945      0.001740     -0.006501
      0.86583     -5.00324      8.29262        -0.007733     -0.001334      0.013374
      2.06266      0.25319      3.40386        -0.026249      0.008176     -0.002066
      4.91414      1.88278      6.47712        -0.007993     -0.000023     -0.004204
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59605592 eV

  ML energy  without entropy=     -320.59605592  ML energy(sigma->0) =     -320.59605592

      MLFF:  cpu time      0.0127: real time      0.0129
     LOOP+:  cpu time      0.0127: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.70788726 E(eV): -.32059606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      978  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56857   -12.98757   -14.57114     0.93894    -1.30299    -0.53888
  in kB     -27.01948   -25.86252   -29.01594     1.86975    -2.59468    -1.07308
  external pressure =      -27.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.30 kB
  Total+kin.   -27.019     -25.862     -29.016       1.870      -2.595      -1.073
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10841      0.25486      6.51272        -0.021452      0.001579     -0.001864
      0.37746     -4.03704      4.77972         0.023357      0.024296      0.005845
      1.30627     -2.99619      4.72805         0.120898     -0.071171     -0.011316
      0.81207     -1.99803      4.84611         0.069217      0.007277     -0.017085
     -2.15440      3.86283      8.64255         0.036579     -0.049761      0.000107
      2.00836     -3.07841      5.57640         0.022321     -0.032512      0.002396
     -5.04365     -1.68819      9.73352        -0.003798      0.007029      0.002114
     -4.22366     -3.35560      7.83944        -0.007080      0.002159      0.007206
     -3.35146     -0.84686      7.87154        -0.004106      0.001036     -0.001724
     -1.77372      0.13551      9.79279        -0.009288      0.004762     -0.001154
     -1.75102      1.37023      2.43635        -0.013301      0.001557      0.011985
     -1.74085      1.14842      7.36275        -0.001838      0.001134     -0.002324
     -0.95118      1.81666      4.90144         0.021848     -0.012087      0.001301
     -0.81054      3.52054      6.92841        -0.007015     -0.000689     -0.001198
     -0.74878     -1.32828      7.78422        -0.001513      0.004378      0.003616
     -0.52904     -1.03894     11.88754        -0.002654      0.004012     -0.005435
     -4.39280      2.03044      9.66782        -0.028284      0.087037      0.007776
      0.71225     -3.49545      7.68284        -0.012542     -0.003004      0.006251
      0.83378      5.58262      6.67661        -0.001537     -0.003299     -0.000219
      0.78802      1.13945      2.94526         0.000541      0.011817     -0.026743
      0.89213     -1.84919      9.81530         0.004596      0.005067     -0.002783
      0.88065      1.45159      6.84251         0.001635      0.006647      0.024342
      1.43801     -4.94536      9.80336         0.010443      0.001736      0.002236
      1.91831     -1.18233      7.47259        -0.003181     -0.005725     -0.010516
      1.85178     -0.36204      4.87209        -0.078366      0.003452     -0.001684
     -2.07705      1.07760     12.21245        -0.011782      0.000246     -0.001131
     -5.85994     -1.31137      7.24016        -0.005589     -0.000518      0.001427
     -1.77176      5.90073      7.24512         0.004131      0.002203      0.008107
     -0.59052     -5.69186      8.19709        -0.003564     -0.009916      0.041286
      3.68484      0.91099      6.67652        -0.007478     -0.004269     -0.026903
      4.54301      3.40859      6.97480        -0.010727      0.000318     -0.006591
     -4.62057     -1.81377      8.16634        -0.008923      0.005219      0.002650
     -1.88228     -0.24146      8.20019        -0.008468      0.002723     -0.001941
     -1.87429     -0.30077     11.36569        -0.008954      0.002140     -0.003349
     -0.68119      5.05143      6.40011        -0.005900      0.004170      0.000877
     -0.58885      1.94776      6.49249         0.006580     -0.007123      0.003235
     -0.54511      1.96595      3.33166        -0.002166     -0.000469     -0.005145
      0.72625     -1.93090      8.20541        -0.004631     -0.000065     -0.004218
      0.75924     -1.92873     11.42253        -0.005960      0.001735     -0.006507
      0.86581     -5.00324      8.29265        -0.007742     -0.001330      0.013420
      2.06260      0.25321      3.40385        -0.026316      0.008238     -0.002117
      4.91412      1.88278      6.47711        -0.007990     -0.000031     -0.004229
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59645074 eV

  ML energy  without entropy=     -320.59645074  ML energy(sigma->0) =     -320.59645074

      MLFF:  cpu time      0.0120: real time      0.1300
     LOOP+:  cpu time      0.0120: real time      0.1300

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.71011227 E(eV): -.32059645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      979  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56992   -12.98922   -14.57207     0.93679    -1.30276    -0.53858
  in kB     -27.02217   -25.86580   -29.01778     1.86546    -2.59422    -1.07248
  external pressure =      -27.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.30 kB
  Total+kin.   -27.022     -25.866     -29.018       1.865      -2.594      -1.072
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10836      0.25486      6.51272        -0.021516      0.001601     -0.001834
      0.37758     -4.03692      4.77975         0.023375      0.024435      0.005860
      1.30686     -2.99654      4.72799         0.121234     -0.071436     -0.011369
      0.81344     -1.99788      4.84578         0.069466      0.007273     -0.017136
     -2.15367      3.86185      8.64255         0.036654     -0.049961      0.000109
      2.00880     -3.07905      5.57644         0.022371     -0.032652      0.002396
     -5.04366     -1.68816      9.73353        -0.003804      0.006972      0.002126
     -4.22368     -3.35560      7.83947        -0.007092      0.002163      0.007177
     -3.35147     -0.84686      7.87153        -0.004122      0.001040     -0.001707
     -1.77375      0.13553      9.79279        -0.009295      0.004775     -0.001161
     -1.75107      1.37023      2.43640        -0.013334      0.001540      0.012020
     -1.74086      1.14843      7.36274        -0.001827      0.001107     -0.002357
     -0.95109      1.81661      4.90144         0.021875     -0.012037      0.001299
     -0.81057      3.52053      6.92840        -0.007067     -0.000695     -0.001119
     -0.74879     -1.32827      7.78423        -0.001523      0.004367      0.003628
     -0.52905     -1.03893     11.88752        -0.002663      0.004015     -0.005445
     -4.39290      2.03076      9.66784        -0.028396      0.087370      0.007830
      0.71220     -3.49547      7.68287        -0.012546     -0.003008      0.006269
      0.83378      5.58261      6.67661        -0.001537     -0.003333     -0.000241
      0.78803      1.13950      2.94516         0.000538      0.011863     -0.026782
      0.89215     -1.84917      9.81529         0.004606      0.005075     -0.002783
      0.88066      1.45161      6.84261         0.001645      0.006693      0.024352
      1.43804     -4.94535      9.80337         0.010499      0.001748      0.002240
      1.91830     -1.18235      7.47255        -0.003194     -0.005706     -0.010514
      1.85149     -0.36203      4.87208        -0.078559      0.003483     -0.001705
     -2.07709      1.07760     12.21244        -0.011837      0.000231     -0.001139
     -5.85996     -1.31137      7.24016        -0.005606     -0.000518      0.001440
     -1.77175      5.90074      7.24515         0.004156      0.002240      0.008114
     -0.59053     -5.69190      8.19725        -0.003584     -0.009913      0.041445
      3.68482      0.91097      6.67642        -0.007494     -0.004281     -0.027019
      4.54297      3.40859      6.97478        -0.010745      0.000310     -0.006603
     -4.62059     -1.81376      8.16634        -0.008944      0.005211      0.002655
     -1.88230     -0.24146      8.20019        -0.008486      0.002714     -0.001947
     -1.87431     -0.30077     11.36568        -0.008980      0.002125     -0.003370
     -0.68120      5.05143      6.40012        -0.005922      0.004143      0.000902
     -0.58883      1.94775      6.49249         0.006581     -0.007117      0.003226
     -0.54511      1.96595      3.33164        -0.002191     -0.000442     -0.005169
      0.72624     -1.93090      8.20540        -0.004640     -0.000065     -0.004219
      0.75923     -1.92872     11.42252        -0.005975      0.001730     -0.006512
      0.86579     -5.00324      8.29268        -0.007751     -0.001326      0.013466
      2.06255      0.25323      3.40385        -0.026383      0.008301     -0.002169
      4.91410      1.88278      6.47710        -0.007987     -0.000038     -0.004253
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59684634 eV

  ML energy  without entropy=     -320.59684634  ML energy(sigma->0) =     -320.59684634

      MLFF:  cpu time      0.0101: real time      0.0273
     LOOP+:  cpu time      0.0101: real time      0.0273

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.71233478 E(eV): -.32059685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      980  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57127   -12.99086   -14.57299     0.93464    -1.30253    -0.53828
  in kB     -27.02486   -25.86907   -29.01962     1.86117    -2.59376    -1.07188
  external pressure =      -27.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.30 kB
  Total+kin.   -27.025     -25.869     -29.020       1.861      -2.594      -1.072
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10831      0.25487      6.51271        -0.021579      0.001622     -0.001804
      0.37769     -4.03680      4.77978         0.023393      0.024575      0.005875
      1.30746     -2.99690      4.72794         0.121570     -0.071700     -0.011421
      0.81481     -1.99774      4.84544         0.069713      0.007269     -0.017186
     -2.15295      3.86086      8.64255         0.036729     -0.050160      0.000111
      2.00924     -3.07969      5.57649         0.022421     -0.032792      0.002396
     -5.04368     -1.68814      9.73353        -0.003809      0.006915      0.002138
     -4.22371     -3.35559      7.83950        -0.007105      0.002167      0.007148
     -3.35149     -0.84685      7.87152        -0.004138      0.001044     -0.001690
     -1.77379      0.13555      9.79278        -0.009302      0.004789     -0.001168
     -1.75112      1.37024      2.43644        -0.013367      0.001524      0.012056
     -1.74087      1.14843      7.36273        -0.001816      0.001081     -0.002389
     -0.95101      1.81657      4.90145         0.021902     -0.011986      0.001296
     -0.81059      3.52053      6.92840        -0.007119     -0.000701     -0.001041
     -0.74879     -1.32825      7.78424        -0.001533      0.004355      0.003641
     -0.52906     -1.03891     11.88750        -0.002672      0.004018     -0.005454
     -4.39301      2.03108      9.66787        -0.028508      0.087703      0.007885
      0.71216     -3.49548      7.68289        -0.012549     -0.003012      0.006286
      0.83377      5.58260      6.67660        -0.001537     -0.003367     -0.000262
      0.78803      1.13954      2.94506         0.000535      0.011909     -0.026820
      0.89217     -1.84916      9.81528         0.004617      0.005082     -0.002784
      0.88066      1.45164      6.84270         0.001655      0.006740      0.024361
      1.43808     -4.94534      9.80338         0.010554      0.001760      0.002244
      1.91829     -1.18237      7.47251        -0.003206     -0.005688     -0.010511
      1.85120     -0.36202      4.87208        -0.078751      0.003514     -0.001727
     -2.07714      1.07760     12.21244        -0.011892      0.000215     -0.001148
     -5.85998     -1.31137      7.24017        -0.005624     -0.000518      0.001453
     -1.77173      5.90075      7.24518         0.004182      0.002277      0.008120
     -0.59054     -5.69193      8.19740        -0.003604     -0.009910      0.041603
      3.68479      0.91096      6.67632        -0.007510     -0.004292     -0.027134
      4.54293      3.40859      6.97475        -0.010763      0.000303     -0.006616
     -4.62060     -1.81375      8.16635        -0.008966      0.005203      0.002660
     -1.88232     -0.24145      8.20019        -0.008504      0.002705     -0.001953
     -1.87433     -0.30076     11.36568        -0.009005      0.002111     -0.003392
     -0.68122      5.05144      6.40012        -0.005944      0.004116      0.000927
     -0.58882      1.94773      6.49250         0.006582     -0.007111      0.003216
     -0.54512      1.96595      3.33163        -0.002217     -0.000414     -0.005193
      0.72623     -1.93090      8.20539        -0.004650     -0.000065     -0.004220
      0.75922     -1.92872     11.42251        -0.005990      0.001725     -0.006518
      0.86578     -5.00325      8.29271        -0.007760     -0.001321      0.013512
      2.06249      0.25324      3.40384        -0.026450      0.008363     -0.002220
      4.91409      1.88278      6.47709        -0.007985     -0.000046     -0.004277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59724267 eV

  ML energy  without entropy=     -320.59724267  ML energy(sigma->0) =     -320.59724267

      MLFF:  cpu time      0.0101: real time      0.0223
     LOOP+:  cpu time      0.0101: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.71455453 E(eV): -.32059724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      981  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57262   -12.99250   -14.57392     0.93249    -1.30229    -0.53798
  in kB     -27.02754   -25.87233   -29.02145     1.85689    -2.59330    -1.07129
  external pressure =      -27.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.31 kB
  Total+kin.   -27.027     -25.872     -29.021       1.857      -2.593      -1.071
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10826      0.25487      6.51271        -0.021643      0.001644     -0.001774
      0.37781     -4.03668      4.77981         0.023412      0.024715      0.005890
      1.30806     -2.99725      4.72788         0.121905     -0.071965     -0.011473
      0.81618     -1.99760      4.84510         0.069961      0.007265     -0.017236
     -2.15223      3.85988      8.64256         0.036804     -0.050360      0.000112
      2.00968     -3.08034      5.57654         0.022470     -0.032933      0.002396
     -5.04369     -1.68811      9.73354        -0.003815      0.006857      0.002150
     -4.22373     -3.35558      7.83952        -0.007117      0.002172      0.007120
     -3.35150     -0.84685      7.87152        -0.004155      0.001049     -0.001673
     -1.77382      0.13557      9.79278        -0.009309      0.004803     -0.001175
     -1.75117      1.37025      2.43649        -0.013400      0.001507      0.012091
     -1.74088      1.14844      7.36272        -0.001804      0.001054     -0.002421
     -0.95093      1.81652      4.90145         0.021928     -0.011935      0.001293
     -0.81062      3.52053      6.92840        -0.007170     -0.000707     -0.000963
     -0.74880     -1.32823      7.78426        -0.001543      0.004343      0.003654
     -0.52907     -1.03890     11.88748        -0.002681      0.004021     -0.005464
     -4.39311      2.03141      9.66790        -0.028620      0.088036      0.007939
      0.71211     -3.49549      7.68291        -0.012553     -0.003017      0.006304
      0.83376      5.58259      6.67660        -0.001536     -0.003401     -0.000283
      0.78803      1.13959      2.94496         0.000531      0.011955     -0.026859
      0.89218     -1.84914      9.81527         0.004627      0.005089     -0.002785
      0.88067      1.45166      6.84279         0.001665      0.006787      0.024371
      1.43812     -4.94534      9.80339         0.010610      0.001772      0.002248
      1.91828     -1.18240      7.47248        -0.003218     -0.005669     -0.010508
      1.85091     -0.36200      4.87207        -0.078942      0.003544     -0.001749
     -2.07718      1.07760     12.21243        -0.011946      0.000201     -0.001156
     -5.86000     -1.31137      7.24017        -0.005641     -0.000518      0.001466
     -1.77172      5.90075      7.24521         0.004207      0.002314      0.008126
     -0.59056     -5.69197      8.19755        -0.003624     -0.009907      0.041760
      3.68476      0.91094      6.67622        -0.007526     -0.004304     -0.027248
      4.54290      3.40859      6.97473        -0.010782      0.000296     -0.006628
     -4.62062     -1.81374      8.16635        -0.008987      0.005195      0.002665
     -1.88234     -0.24145      8.20018        -0.008522      0.002696     -0.001958
     -1.87435     -0.30076     11.36567        -0.009030      0.002097     -0.003414
     -0.68123      5.05145      6.40012        -0.005966      0.004088      0.000952
     -0.58881      1.94772      6.49251         0.006583     -0.007105      0.003207
     -0.54512      1.96595      3.33162        -0.002243     -0.000386     -0.005217
      0.72622     -1.93090      8.20538        -0.004660     -0.000066     -0.004221
      0.75921     -1.92871     11.42249        -0.006005      0.001720     -0.006523
      0.86576     -5.00325      8.29274        -0.007769     -0.001317      0.013558
      2.06244      0.25326      3.40384        -0.026517      0.008425     -0.002272
      4.91407      1.88278      6.47708        -0.007982     -0.000053     -0.004301
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59763978 eV

  ML energy  without entropy=     -320.59763978  ML energy(sigma->0) =     -320.59763978

      MLFF:  cpu time      0.0102: real time      0.0194
     LOOP+:  cpu time      0.0102: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.71677179 E(eV): -.32059764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      982  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57396   -12.99414   -14.57483     0.93033    -1.30206    -0.53768
  in kB     -27.03022   -25.87560   -29.02328     1.85260    -2.59283    -1.07069
  external pressure =      -27.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.31 kB
  Total+kin.   -27.030     -25.876     -29.023       1.853      -2.593      -1.071
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10822      0.25487      6.51270        -0.021706      0.001665     -0.001743
      0.37792     -4.03656      4.77984         0.023431      0.024854      0.005905
      1.30865     -2.99760      4.72782         0.122240     -0.072230     -0.011525
      0.81755     -1.99745      4.84476         0.070207      0.007260     -0.017286
     -2.15151      3.85890      8.64256         0.036878     -0.050558      0.000114
      2.01012     -3.08098      5.57659         0.022520     -0.033072      0.002396
     -5.04371     -1.68809      9.73355        -0.003820      0.006800      0.002162
     -4.22376     -3.35557      7.83955        -0.007129      0.002176      0.007091
     -3.35152     -0.84684      7.87151        -0.004171      0.001053     -0.001656
     -1.77386      0.13558      9.79277        -0.009316      0.004817     -0.001181
     -1.75122      1.37025      2.43653        -0.013433      0.001490      0.012126
     -1.74088      1.14844      7.36271        -0.001793      0.001028     -0.002453
     -0.95085      1.81648      4.90146         0.021955     -0.011885      0.001290
     -0.81065      3.52052      6.92839        -0.007221     -0.000713     -0.000885
     -0.74880     -1.32822      7.78427        -0.001553      0.004331      0.003667
     -0.52908     -1.03888     11.88746        -0.002689      0.004024     -0.005473
     -4.39322      2.03173      9.66793        -0.028731      0.088368      0.007993
      0.71206     -3.49550      7.68294        -0.012557     -0.003021      0.006321
      0.83376      5.58257      6.67660        -0.001536     -0.003434     -0.000305
      0.78803      1.13963      2.94486         0.000528      0.012001     -0.026897
      0.89220     -1.84912      9.81526         0.004638      0.005096     -0.002786
      0.88067      1.45168      6.84287         0.001675      0.006833      0.024381
      1.43816     -4.94533      9.80339         0.010665      0.001784      0.002252
      1.91826     -1.18242      7.47244        -0.003230     -0.005651     -0.010505
      1.85062     -0.36199      4.87206        -0.079131      0.003575     -0.001771
     -2.07722      1.07760     12.21243        -0.012001      0.000186     -0.001164
     -5.86002     -1.31138      7.24018        -0.005658     -0.000518      0.001480
     -1.77170      5.90076      7.24524         0.004233      0.002350      0.008133
     -0.59057     -5.69201      8.19771        -0.003643     -0.009904      0.041917
      3.68473      0.91092      6.67612        -0.007542     -0.004315     -0.027363
      4.54286      3.40859      6.97470        -0.010800      0.000288     -0.006641
     -4.62064     -1.81373      8.16636        -0.009009      0.005187      0.002671
     -1.88235     -0.24144      8.20018        -0.008540      0.002688     -0.001964
     -1.87437     -0.30075     11.36566        -0.009056      0.002083     -0.003435
     -0.68124      5.05146      6.40012        -0.005989      0.004061      0.000976
     -0.58879      1.94770      6.49251         0.006584     -0.007099      0.003197
     -0.54513      1.96595      3.33161        -0.002269     -0.000358     -0.005241
      0.72621     -1.93090      8.20537        -0.004669     -0.000066     -0.004222
      0.75919     -1.92871     11.42248        -0.006019      0.001715     -0.006529
      0.86574     -5.00325      8.29276        -0.007778     -0.001313      0.013604
      2.06238      0.25328      3.40383        -0.026584      0.008487     -0.002325
      4.91405      1.88278      6.47707        -0.007979     -0.000061     -0.004325
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59803762 eV

  ML energy  without entropy=     -320.59803762  ML energy(sigma->0) =     -320.59803762

      MLFF:  cpu time      0.0116: real time      0.0123
     LOOP+:  cpu time      0.0116: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.71898633 E(eV): -.32059804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      983  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57530   -12.99577   -14.57575     0.92818    -1.30183    -0.53738
  in kB     -27.03289   -25.87886   -29.02511     1.84832    -2.59237    -1.07010
  external pressure =      -27.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.31 kB
  Total+kin.   -27.033     -25.879     -29.025       1.848      -2.592      -1.070
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10817      0.25488      6.51270        -0.021769      0.001686     -0.001712
      0.37803     -4.03644      4.77987         0.023451      0.024993      0.005919
      1.30925     -2.99795      4.72777         0.122575     -0.072494     -0.011577
      0.81891     -1.99731      4.84443         0.070453      0.007255     -0.017336
     -2.15079      3.85791      8.64256         0.036952     -0.050757      0.000116
      2.01056     -3.08162      5.57663         0.022569     -0.033212      0.002397
     -5.04372     -1.68806      9.73356        -0.003826      0.006743      0.002174
     -4.22379     -3.35556      7.83957        -0.007142      0.002181      0.007062
     -3.35153     -0.84684      7.87151        -0.004187      0.001057     -0.001639
     -1.77389      0.13560      9.79277        -0.009323      0.004831     -0.001188
     -1.75127      1.37026      2.43658        -0.013465      0.001473      0.012162
     -1.74089      1.14844      7.36271        -0.001782      0.001002     -0.002486
     -0.95077      1.81643      4.90146         0.021982     -0.011834      0.001288
     -0.81067      3.52052      6.92839        -0.007273     -0.000719     -0.000806
     -0.74881     -1.32820      7.78428        -0.001563      0.004320      0.003680
     -0.52909     -1.03887     11.88744        -0.002698      0.004027     -0.005483
     -4.39332      2.03205      9.66796        -0.028842      0.088701      0.008046
      0.71202     -3.49551      7.68296        -0.012560     -0.003026      0.006339
      0.83375      5.58256      6.67660        -0.001536     -0.003468     -0.000326
      0.78803      1.13967      2.94476         0.000525      0.012047     -0.026936
      0.89222     -1.84910      9.81525         0.004648      0.005103     -0.002786
      0.88068      1.45171      6.84296         0.001684      0.006880      0.024390
      1.43820     -4.94533      9.80340         0.010720      0.001795      0.002256
      1.91825     -1.18244      7.47240        -0.003242     -0.005633     -0.010502
      1.85033     -0.36198      4.87206        -0.079319      0.003606     -0.001793
     -2.07727      1.07760     12.21242        -0.012056      0.000171     -0.001173
     -5.86004     -1.31138      7.24018        -0.005676     -0.000518      0.001493
     -1.77169      5.90077      7.24527         0.004258      0.002386      0.008139
     -0.59058     -5.69204      8.19786        -0.003663     -0.009901      0.042073
      3.68471      0.91091      6.67602        -0.007558     -0.004327     -0.027477
      4.54282      3.40859      6.97468        -0.010818      0.000281     -0.006653
     -4.62066     -1.81372      8.16636        -0.009030      0.005179      0.002676
     -1.88237     -0.24143      8.20017        -0.008558      0.002679     -0.001969
     -1.87439     -0.30075     11.36565        -0.009081      0.002069     -0.003457
     -0.68125      5.05147      6.40012        -0.006011      0.004034      0.001001
     -0.58878      1.94769      6.49252         0.006585     -0.007093      0.003188
     -0.54513      1.96595      3.33160        -0.002295     -0.000330     -0.005265
      0.72620     -1.93090      8.20536        -0.004679     -0.000067     -0.004223
      0.75918     -1.92871     11.42246        -0.006034      0.001710     -0.006535
      0.86573     -5.00326      8.29279        -0.007787     -0.001309      0.013650
      2.06233      0.25330      3.40383        -0.026651      0.008549     -0.002377
      4.91404      1.88278      6.47706        -0.007976     -0.000068     -0.004349
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59843623 eV

  ML energy  without entropy=     -320.59843623  ML energy(sigma->0) =     -320.59843623

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.72119841 E(eV): -.32059844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      984  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57665   -12.99741   -14.57666     0.92603    -1.30160    -0.53708
  in kB     -27.03556   -25.88211   -29.02693     1.84403    -2.59191    -1.06950
  external pressure =      -27.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.31 kB
  Total+kin.   -27.035     -25.882     -29.027       1.844      -2.592      -1.070
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10812      0.25488      6.51270        -0.021832      0.001707     -0.001681
      0.37815     -4.03632      4.77990         0.023471      0.025132      0.005933
      1.30984     -2.99830      4.72771         0.122909     -0.072758     -0.011628
      0.82028     -1.99717      4.84409         0.070699      0.007249     -0.017386
     -2.15007      3.85693      8.64256         0.037025     -0.050955      0.000119
      2.01100     -3.08226      5.57668         0.022618     -0.033352      0.002397
     -5.04373     -1.68804      9.73357        -0.003831      0.006685      0.002186
     -4.22381     -3.35556      7.83960        -0.007154      0.002185      0.007034
     -3.35155     -0.84684      7.87150        -0.004203      0.001061     -0.001622
     -1.77393      0.13562      9.79277        -0.009331      0.004844     -0.001195
     -1.75132      1.37026      2.43662        -0.013498      0.001457      0.012197
     -1.74089      1.14845      7.36270        -0.001771      0.000975     -0.002518
     -0.95069      1.81639      4.90146         0.022008     -0.011783      0.001285
     -0.81070      3.52052      6.92839        -0.007324     -0.000725     -0.000728
     -0.74882     -1.32819      7.78430        -0.001573      0.004308      0.003693
     -0.52910     -1.03885     11.88742        -0.002707      0.004030     -0.005492
     -4.39343      2.03237      9.66799        -0.028952      0.089034      0.008100
      0.71197     -3.49552      7.68298        -0.012564     -0.003030      0.006356
      0.83375      5.58255      6.67660        -0.001536     -0.003502     -0.000348
      0.78804      1.13972      2.94466         0.000522      0.012094     -0.026974
      0.89224     -1.84908      9.81524         0.004658      0.005110     -0.002787
      0.88069      1.45173      6.84305         0.001694      0.006926      0.024400
      1.43824     -4.94532      9.80341         0.010775      0.001806      0.002260
      1.91824     -1.18246      7.47236        -0.003254     -0.005614     -0.010499
      1.85005     -0.36196      4.87205        -0.079506      0.003636     -0.001816
     -2.07731      1.07760     12.21242        -0.012110      0.000156     -0.001181
     -5.86006     -1.31138      7.24019        -0.005693     -0.000518      0.001506
     -1.77167      5.90078      7.24530         0.004283      0.002423      0.008145
     -0.59060     -5.69208      8.19801        -0.003683     -0.009898      0.042229
      3.68468      0.91089      6.67592        -0.007575     -0.004338     -0.027590
      4.54278      3.40860      6.97466        -0.010836      0.000273     -0.006665
     -4.62068     -1.81371      8.16637        -0.009052      0.005171      0.002681
     -1.88239     -0.24143      8.20017        -0.008577      0.002671     -0.001975
     -1.87441     -0.30074     11.36565        -0.009106      0.002054     -0.003478
     -0.68127      5.05148      6.40013        -0.006034      0.004006      0.001026
     -0.58876      1.94767      6.49253         0.006585     -0.007086      0.003178
     -0.54514      1.96595      3.33159        -0.002320     -0.000302     -0.005290
      0.72619     -1.93091      8.20536        -0.004689     -0.000067     -0.004224
      0.75917     -1.92870     11.42245        -0.006049      0.001705     -0.006540
      0.86571     -5.00326      8.29282        -0.007797     -0.001305      0.013696
      2.06227      0.25331      3.40383        -0.026718      0.008610     -0.002430
      4.91402      1.88278      6.47706        -0.007973     -0.000076     -0.004373
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59883558 eV

  ML energy  without entropy=     -320.59883558  ML energy(sigma->0) =     -320.59883558

      MLFF:  cpu time      0.0109: real time      0.0126
     LOOP+:  cpu time      0.0109: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.72340781 E(eV): -.32059884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      985  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57800   -12.99904   -14.57758     0.92388    -1.30136    -0.53677
  in kB     -27.03826   -25.88537   -29.02875     1.83974    -2.59144    -1.06889
  external pressure =      -27.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.32 kB
  Total+kin.   -27.038     -25.885     -29.029       1.840      -2.591      -1.069
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10808      0.25489      6.51269        -0.021895      0.001728     -0.001650
      0.37826     -4.03620      4.77992         0.023491      0.025271      0.005947
      1.31043     -2.99865      4.72766         0.123242     -0.073022     -0.011679
      0.82164     -1.99703      4.84376         0.070943      0.007243     -0.017435
     -2.14936      3.85595      8.64256         0.037096     -0.051153      0.000123
      2.01144     -3.08291      5.57673         0.022667     -0.033492      0.002397
     -5.04375     -1.68801      9.73357        -0.003837      0.006628      0.002197
     -4.22384     -3.35555      7.83963        -0.007167      0.002190      0.007005
     -3.35156     -0.84683      7.87149        -0.004219      0.001065     -0.001606
     -1.77396      0.13564      9.79276        -0.009338      0.004858     -0.001201
     -1.75137      1.37027      2.43666        -0.013531      0.001440      0.012232
     -1.74090      1.14845      7.36269        -0.001760      0.000949     -0.002550
     -0.95061      1.81635      4.90147         0.022035     -0.011732      0.001282
     -0.81073      3.52052      6.92838        -0.007374     -0.000731     -0.000650
     -0.74882     -1.32817      7.78431        -0.001583      0.004296      0.003706
     -0.52911     -1.03884     11.88740        -0.002716      0.004033     -0.005502
     -4.39353      2.03270      9.66802        -0.029062      0.089366      0.008153
      0.71193     -3.49553      7.68300        -0.012568     -0.003035      0.006374
      0.83374      5.58254      6.67660        -0.001536     -0.003535     -0.000369
      0.78804      1.13976      2.94457         0.000519      0.012140     -0.027012
      0.89225     -1.84906      9.81523         0.004669      0.005117     -0.002788
      0.88069      1.45176      6.84314         0.001704      0.006972      0.024410
      1.43828     -4.94531      9.80342         0.010830      0.001818      0.002264
      1.91823     -1.18248      7.47232        -0.003266     -0.005596     -0.010495
      1.84976     -0.36195      4.87204        -0.079691      0.003667     -0.001838
     -2.07735      1.07760     12.21242        -0.012165      0.000141     -0.001190
     -5.86008     -1.31138      7.24019        -0.005710     -0.000518      0.001519
     -1.77166      5.90079      7.24533         0.004307      0.002459      0.008151
     -0.59061     -5.69211      8.19816        -0.003703     -0.009895      0.042384
      3.68465      0.91088      6.67582        -0.007591     -0.004349     -0.027704
      4.54274      3.40860      6.97463        -0.010854      0.000266     -0.006678
     -4.62070     -1.81370      8.16637        -0.009073      0.005164      0.002687
     -1.88241     -0.24142      8.20016        -0.008595      0.002662     -0.001980
     -1.87443     -0.30074     11.36564        -0.009132      0.002040     -0.003500
     -0.68128      5.05149      6.40013        -0.006056      0.003979      0.001051
     -0.58875      1.94766      6.49253         0.006586     -0.007080      0.003169
     -0.54514      1.96595      3.33158        -0.002344     -0.000274     -0.005315
      0.72618     -1.93091      8.20535        -0.004699     -0.000068     -0.004226
      0.75916     -1.92870     11.42244        -0.006064      0.001700     -0.006546
      0.86569     -5.00326      8.29285        -0.007806     -0.001301      0.013741
      2.06221      0.25333      3.40382        -0.026784      0.008672     -0.002483
      4.91400      1.88278      6.47705        -0.007970     -0.000084     -0.004397
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59923569 eV

  ML energy  without entropy=     -320.59923569  ML energy(sigma->0) =     -320.59923569

      MLFF:  cpu time      0.0102: real time      0.0173
     LOOP+:  cpu time      0.0102: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.72561478 E(eV): -.32059924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      986  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57934   -13.00068   -14.57849     0.92172    -1.30113    -0.53647
  in kB     -27.04092   -25.88862   -29.03056     1.83546    -2.59098    -1.06829
  external pressure =      -27.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.32 kB
  Total+kin.   -27.041     -25.889     -29.031       1.835      -2.591      -1.068
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10803      0.25489      6.51269        -0.021958      0.001748     -0.001618
      0.37837     -4.03608      4.77995         0.023512      0.025409      0.005961
      1.31103     -2.99900      4.72760         0.123575     -0.073285     -0.011730
      0.82300     -1.99689      4.84342         0.071188      0.007236     -0.017484
     -2.14865      3.85497      8.64257         0.037169     -0.051350      0.000124
      2.01187     -3.08355      5.57677         0.022715     -0.033631      0.002397
     -5.04376     -1.68799      9.73358        -0.003842      0.006571      0.002209
     -4.22386     -3.35554      7.83965        -0.007180      0.002194      0.006976
     -3.35158     -0.84683      7.87149        -0.004236      0.001069     -0.001589
     -1.77399      0.13565      9.79276        -0.009345      0.004873     -0.001208
     -1.75142      1.37027      2.43671        -0.013563      0.001423      0.012268
     -1.74091      1.14845      7.36268        -0.001749      0.000923     -0.002582
     -0.95053      1.81630      4.90147         0.022061     -0.011681      0.001279
     -0.81075      3.52051      6.92838        -0.007425     -0.000737     -0.000572
     -0.74883     -1.32816      7.78432        -0.001593      0.004285      0.003719
     -0.52912     -1.03882     11.88738        -0.002725      0.004036     -0.005511
     -4.39364      2.03302      9.66805        -0.029171      0.089699      0.008206
      0.71188     -3.49554      7.68303        -0.012572     -0.003039      0.006391
      0.83374      5.58252      6.67660        -0.001536     -0.003569     -0.000390
      0.78804      1.13980      2.94447         0.000516      0.012186     -0.027050
      0.89227     -1.84904      9.81522         0.004679      0.005125     -0.002788
      0.88070      1.45178      6.84323         0.001713      0.007018      0.024420
      1.43832     -4.94531      9.80343         0.010884      0.001829      0.002268
      1.91822     -1.18250      7.47228        -0.003277     -0.005578     -0.010492
      1.84947     -0.36194      4.87204        -0.079876      0.003697     -0.001861
     -2.07740      1.07761     12.21241        -0.012219      0.000127     -0.001199
     -5.86010     -1.31138      7.24020        -0.005728     -0.000518      0.001533
     -1.77164      5.90080      7.24536         0.004332      0.002495      0.008156
     -0.59062     -5.69215      8.19832        -0.003723     -0.009892      0.042538
      3.68462      0.91086      6.67572        -0.007607     -0.004360     -0.027817
      4.54270      3.40860      6.97461        -0.010871      0.000259     -0.006690
     -4.62072     -1.81369      8.16638        -0.009095      0.005156      0.002692
     -1.88242     -0.24142      8.20016        -0.008613      0.002654     -0.001986
     -1.87445     -0.30073     11.36563        -0.009157      0.002026     -0.003521
     -0.68129      5.05149      6.40013        -0.006079      0.003951      0.001076
     -0.58874      1.94764      6.49254         0.006587     -0.007074      0.003159
     -0.54515      1.96595      3.33157        -0.002370     -0.000245     -0.005340
      0.72617     -1.93091      8.20534        -0.004708     -0.000069     -0.004227
      0.75914     -1.92870     11.42242        -0.006078      0.001695     -0.006551
      0.86568     -5.00326      8.29288        -0.007816     -0.001298      0.013787
      2.06216      0.25335      3.40382        -0.026851      0.008733     -0.002536
      4.91399      1.88278      6.47704        -0.007967     -0.000092     -0.004420
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.59963652 eV

  ML energy  without entropy=     -320.59963652  ML energy(sigma->0) =     -320.59963652

      MLFF:  cpu time      0.0101: real time      0.0153
     LOOP+:  cpu time      0.0101: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.72781911 E(eV): -.32059964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      987  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58067   -13.00231   -14.57939     0.91957    -1.30090    -0.53618
  in kB     -27.04358   -25.89186   -29.03236     1.83118    -2.59052    -1.06770
  external pressure =      -27.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.32 kB
  Total+kin.   -27.043     -25.892     -29.032       1.831      -2.591      -1.068
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10798      0.25489      6.51269        -0.022021      0.001769     -0.001586
      0.37849     -4.03595      4.77998         0.023533      0.025547      0.005974
      1.31162     -2.99935      4.72754         0.123907     -0.073548     -0.011780
      0.82436     -1.99675      4.84309         0.071431      0.007229     -0.017532
     -2.14793      3.85399      8.64257         0.037242     -0.051547      0.000126
      2.01231     -3.08419      5.57682         0.022764     -0.033770      0.002398
     -5.04378     -1.68796      9.73359        -0.003848      0.006514      0.002221
     -4.22389     -3.35553      7.83968        -0.007192      0.002199      0.006947
     -3.35159     -0.84683      7.87148        -0.004252      0.001073     -0.001572
     -1.77403      0.13567      9.79275        -0.009352      0.004887     -0.001214
     -1.75146      1.37028      2.43675        -0.013596      0.001406      0.012303
     -1.74091      1.14846      7.36267        -0.001739      0.000897     -0.002614
     -0.95045      1.81626      4.90148         0.022088     -0.011630      0.001276
     -0.81078      3.52051      6.92838        -0.007475     -0.000743     -0.000494
     -0.74883     -1.32814      7.78434        -0.001604      0.004273      0.003732
     -0.52913     -1.03881     11.88736        -0.002734      0.004039     -0.005521
     -4.39374      2.03334      9.66808        -0.029280      0.090032      0.008259
      0.71184     -3.49555      7.68305        -0.012576     -0.003043      0.006409
      0.83373      5.58251      6.67660        -0.001536     -0.003602     -0.000412
      0.78804      1.13985      2.94437         0.000512      0.012232     -0.027089
      0.89229     -1.84903      9.81521         0.004690      0.005132     -0.002789
      0.88071      1.45181      6.84332         0.001723      0.007064      0.024430
      1.43835     -4.94530      9.80344         0.010939      0.001840      0.002272
      1.91821     -1.18252      7.47225        -0.003289     -0.005560     -0.010488
      1.84918     -0.36193      4.87203        -0.080058      0.003727     -0.001884
     -2.07744      1.07761     12.21241        -0.012273      0.000112     -0.001207
     -5.86012     -1.31138      7.24021        -0.005745     -0.000518      0.001546
     -1.77163      5.90081      7.24539         0.004356      0.002531      0.008162
     -0.59064     -5.69218      8.19847        -0.003743     -0.009889      0.042692
      3.68460      0.91085      6.67562        -0.007623     -0.004371     -0.027929
      4.54266      3.40860      6.97458        -0.010889      0.000251     -0.006703
     -4.62074     -1.81368      8.16639        -0.009117      0.005149      0.002697
     -1.88244     -0.24141      8.20016        -0.008632      0.002646     -0.001991
     -1.87446     -0.30073     11.36563        -0.009183      0.002012     -0.003542
     -0.68130      5.05150      6.40013        -0.006101      0.003924      0.001101
     -0.58872      1.94763      6.49255         0.006587     -0.007067      0.003149
     -0.54515      1.96595      3.33156        -0.002396     -0.000217     -0.005364
      0.72616     -1.93091      8.20533        -0.004718     -0.000070     -0.004228
      0.75913     -1.92869     11.42241        -0.006093      0.001690     -0.006557
      0.86566     -5.00327      8.29290        -0.007825     -0.001294      0.013832
      2.06211      0.25337      3.40381        -0.026918      0.008795     -0.002589
      4.91397      1.88278      6.47703        -0.007965     -0.000099     -0.004444
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60003813 eV

  ML energy  without entropy=     -320.60003813  ML energy(sigma->0) =     -320.60003813

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.73002104 E(eV): -.32060004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      988  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58200   -13.00393   -14.58029     0.91742    -1.30067    -0.53588
  in kB     -27.04623   -25.89511   -29.03416     1.82689    -2.59006    -1.06711
  external pressure =      -27.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.33 kB
  Total+kin.   -27.046     -25.895     -29.034       1.827      -2.590      -1.067
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10794      0.25490      6.51268        -0.022084      0.001789     -0.001554
      0.37860     -4.03583      4.78001         0.023555      0.025685      0.005987
      1.31220     -2.99970      4.72749         0.124238     -0.073811     -0.011831
      0.82572     -1.99661      4.84275         0.071675      0.007221     -0.017581
     -2.14722      3.85301      8.64257         0.037314     -0.051743      0.000128
      2.01274     -3.08483      5.57686         0.022812     -0.033909      0.002398
     -5.04379     -1.68794      9.73360        -0.003853      0.006456      0.002233
     -4.22392     -3.35552      7.83970        -0.007205      0.002204      0.006919
     -3.35161     -0.84682      7.87148        -0.004268      0.001078     -0.001555
     -1.77406      0.13569      9.79275        -0.009359      0.004901     -0.001221
     -1.75151      1.37028      2.43680        -0.013628      0.001389      0.012338
     -1.74092      1.14846      7.36266        -0.001728      0.000871     -0.002646
     -0.95037      1.81622      4.90148         0.022114     -0.011579      0.001274
     -0.81081      3.52051      6.92838        -0.007525     -0.000749     -0.000417
     -0.74884     -1.32812      7.78435        -0.001614      0.004261      0.003745
     -0.52914     -1.03879     11.88734        -0.002743      0.004042     -0.005530
     -4.39385      2.03366      9.66811        -0.029388      0.090364      0.008312
      0.71179     -3.49557      7.68307        -0.012579     -0.003048      0.006426
      0.83373      5.58250      6.67660        -0.001536     -0.003636     -0.000433
      0.78804      1.13989      2.94427         0.000509      0.012279     -0.027127
      0.89230     -1.84901      9.81520         0.004700      0.005139     -0.002790
      0.88071      1.45183      6.84340         0.001732      0.007109      0.024440
      1.43839     -4.94529      9.80344         0.010993      0.001851      0.002276
      1.91819     -1.18254      7.47221        -0.003300     -0.005542     -0.010484
      1.84890     -0.36191      4.87202        -0.080240      0.003757     -0.001907
     -2.07749      1.07761     12.21240        -0.012327      0.000098     -0.001216
     -5.86014     -1.31139      7.24021        -0.005763     -0.000517      0.001559
     -1.77161      5.90081      7.24542         0.004381      0.002568      0.008168
     -0.59065     -5.69222      8.19862        -0.003763     -0.009886      0.042846
      3.68457      0.91083      6.67552        -0.007639     -0.004382     -0.028041
      4.54262      3.40860      6.97456        -0.010907      0.000244     -0.006715
     -4.62075     -1.81367      8.16639        -0.009138      0.005142      0.002703
     -1.88246     -0.24141      8.20015        -0.008650      0.002638     -0.001997
     -1.87448     -0.30073     11.36562        -0.009209      0.001998     -0.003563
     -0.68132      5.05151      6.40013        -0.006124      0.003896      0.001126
     -0.58871      1.94761      6.49255         0.006588     -0.007061      0.003140
     -0.54516      1.96595      3.33155        -0.002422     -0.000189     -0.005388
      0.72615     -1.93091      8.20532        -0.004728     -0.000071     -0.004229
      0.75912     -1.92869     11.42240        -0.006108      0.001685     -0.006563
      0.86565     -5.00327      8.29293        -0.007835     -0.001290      0.013877
      2.06205      0.25339      3.40381        -0.026984      0.008856     -0.002642
      4.91395      1.88278      6.47702        -0.007962     -0.000107     -0.004467
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60044045 eV

  ML energy  without entropy=     -320.60044045  ML energy(sigma->0) =     -320.60044045

      MLFF:  cpu time      0.0102: real time      0.0170
     LOOP+:  cpu time      0.0102: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.73222036 E(eV): -.32060044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      989  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58333   -13.00556   -14.58119     0.91528    -1.30044    -0.53558
  in kB     -27.04888   -25.89835   -29.03595     1.82261    -2.58960    -1.06652
  external pressure =      -27.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.33 kB
  Total+kin.   -27.049     -25.898     -29.036       1.823      -2.590      -1.067
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10789      0.25490      6.51268        -0.022146      0.001809     -0.001522
      0.37871     -4.03571      4.78004         0.023577      0.025823      0.006000
      1.31279     -3.00005      4.72743         0.124569     -0.074074     -0.011881
      0.82708     -1.99648      4.84242         0.071917      0.007213     -0.017629
     -2.14652      3.85203      8.64257         0.037385     -0.051939      0.000130
      2.01317     -3.08548      5.57691         0.022860     -0.034048      0.002399
     -5.04380     -1.68792      9.73361        -0.003859      0.006399      0.002245
     -4.22394     -3.35552      7.83973        -0.007218      0.002208      0.006890
     -3.35162     -0.84682      7.87147        -0.004284      0.001082     -0.001538
     -1.77409      0.13571      9.79274        -0.009366      0.004915     -0.001227
     -1.75156      1.37029      2.43684        -0.013661      0.001372      0.012373
     -1.74093      1.14846      7.36265        -0.001718      0.000845     -0.002678
     -0.95030      1.81618      4.90149         0.022140     -0.011528      0.001271
     -0.81083      3.52051      6.92837        -0.007575     -0.000756     -0.000339
     -0.74884     -1.32811      7.78436        -0.001624      0.004250      0.003758
     -0.52915     -1.03878     11.88732        -0.002752      0.004045     -0.005540
     -4.39395      2.03398      9.66814        -0.029496      0.090697      0.008364
      0.71175     -3.49558      7.68310        -0.012583     -0.003052      0.006444
      0.83372      5.58249      6.67659        -0.001536     -0.003669     -0.000454
      0.78805      1.13993      2.94418         0.000506      0.012325     -0.027165
      0.89232     -1.84899      9.81519         0.004711      0.005146     -0.002791
      0.88072      1.45186      6.84349         0.001741      0.007155      0.024451
      1.43843     -4.94529      9.80345         0.011048      0.001862      0.002281
      1.91818     -1.18256      7.47217        -0.003312     -0.005523     -0.010479
      1.84861     -0.36190      4.87202        -0.080420      0.003787     -0.001930
     -2.07753      1.07761     12.21240        -0.012381      0.000083     -0.001224
     -5.86016     -1.31139      7.24022        -0.005780     -0.000517      0.001573
     -1.77160      5.90082      7.24545         0.004405      0.002604      0.008173
     -0.59066     -5.69226      8.19877        -0.003783     -0.009883      0.042999
      3.68454      0.91081      6.67542        -0.007655     -0.004393     -0.028153
      4.54258      3.40860      6.97454        -0.010925      0.000236     -0.006727
     -4.62077     -1.81366      8.16640        -0.009160      0.005134      0.002708
     -1.88248     -0.24140      8.20015        -0.008669      0.002630     -0.002002
     -1.87450     -0.30072     11.36561        -0.009234      0.001984     -0.003584
     -0.68133      5.05152      6.40014        -0.006146      0.003869      0.001151
     -0.58870      1.94760      6.49256         0.006588     -0.007054      0.003130
     -0.54516      1.96595      3.33154        -0.002448     -0.000160     -0.005412
      0.72614     -1.93091      8.20531        -0.004738     -0.000072     -0.004230
      0.75911     -1.92869     11.42238        -0.006123      0.001680     -0.006568
      0.86563     -5.00327      8.29296        -0.007845     -0.001287      0.013922
      2.06200      0.25340      3.40380        -0.027050      0.008917     -0.002696
      4.91394      1.88278      6.47701        -0.007959     -0.000115     -0.004491
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60084354 eV

  ML energy  without entropy=     -320.60084354  ML energy(sigma->0) =     -320.60084354

      MLFF:  cpu time      0.0103: real time      0.0143
     LOOP+:  cpu time      0.0103: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.73441734 E(eV): -.32060084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      990  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58466   -13.00719   -14.58209     0.91313    -1.30021    -0.53529
  in kB     -27.05152   -25.90159   -29.03774     1.81834    -2.58914    -1.06593
  external pressure =      -27.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.33 kB
  Total+kin.   -27.051     -25.902     -29.038       1.818      -2.589      -1.066
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10784      0.25490      6.51268        -0.022209      0.001829     -0.001490
      0.37882     -4.03559      4.78007         0.023599      0.025961      0.006012
      1.31338     -3.00040      4.72738         0.124900     -0.074337     -0.011931
      0.82843     -1.99634      4.84209         0.072159      0.007204     -0.017677
     -2.14581      3.85105      8.64258         0.037457     -0.052134      0.000133
      2.01360     -3.08612      5.57695         0.022908     -0.034187      0.002399
     -5.04382     -1.68789      9.73361        -0.003864      0.006342      0.002257
     -4.22397     -3.35551      7.83975        -0.007230      0.002213      0.006861
     -3.35164     -0.84681      7.87146        -0.004301      0.001086     -0.001521
     -1.77413      0.13572      9.79274        -0.009373      0.004929     -0.001234
     -1.75161      1.37029      2.43688        -0.013693      0.001356      0.012408
     -1.74093      1.14847      7.36264        -0.001707      0.000820     -0.002710
     -0.95022      1.81614      4.90149         0.022166     -0.011476      0.001268
     -0.81086      3.52050      6.92837        -0.007625     -0.000762     -0.000261
     -0.74885     -1.32809      7.78438        -0.001635      0.004238      0.003771
     -0.52916     -1.03877     11.88730        -0.002761      0.004048     -0.005549
     -4.39405      2.03430      9.66817        -0.029604      0.091029      0.008416
      0.71170     -3.49559      7.68312        -0.012587     -0.003057      0.006461
      0.83371      5.58247      6.67659        -0.001536     -0.003702     -0.000475
      0.78805      1.13998      2.94408         0.000503      0.012371     -0.027202
      0.89234     -1.84897      9.81518         0.004721      0.005153     -0.002791
      0.88072      1.45189      6.84358         0.001751      0.007200      0.024461
      1.43847     -4.94528      9.80346         0.011102      0.001872      0.002285
      1.91817     -1.18258      7.47213        -0.003323     -0.005505     -0.010475
      1.84833     -0.36189      4.87201        -0.080599      0.003817     -0.001953
     -2.07757      1.07761     12.21239        -0.012435      0.000069     -0.001233
     -5.86018     -1.31139      7.24022        -0.005798     -0.000517      0.001586
     -1.77158      5.90083      7.24547         0.004429      0.002639      0.008178
     -0.59068     -5.69229      8.19893        -0.003803     -0.009880      0.043152
      3.68451      0.91080      6.67532        -0.007671     -0.004404     -0.028265
      4.54254      3.40860      6.97451        -0.010942      0.000229     -0.006740
     -4.62079     -1.81365      8.16640        -0.009182      0.005127      0.002714
     -1.88249     -0.24140      8.20014        -0.008687      0.002622     -0.002007
     -1.87452     -0.30072     11.36560        -0.009260      0.001970     -0.003606
     -0.68134      5.05153      6.40014        -0.006169      0.003841      0.001176
     -0.58868      1.94759      6.49257         0.006589     -0.007048      0.003121
     -0.54517      1.96594      3.33153        -0.002474     -0.000132     -0.005436
      0.72613     -1.93091      8.20530        -0.004748     -0.000073     -0.004232
      0.75909     -1.92868     11.42237        -0.006137      0.001675     -0.006574
      0.86562     -5.00327      8.29299        -0.007855     -0.001283      0.013968
      2.06194      0.25342      3.40379        -0.027117      0.008978     -0.002749
      4.91392      1.88278      6.47700        -0.007957     -0.000123     -0.004514
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60124735 eV

  ML energy  without entropy=     -320.60124735  ML energy(sigma->0) =     -320.60124735

      MLFF:  cpu time      0.0108: real time      0.0127
     LOOP+:  cpu time      0.0108: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.73661173 E(eV): -.32060125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      991  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58599   -13.00882   -14.58299     0.91098    -1.29997    -0.53499
  in kB     -27.05416   -25.90483   -29.03952     1.81406    -2.58868    -1.06534
  external pressure =      -27.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.33 kB
  Total+kin.   -27.054     -25.905     -29.040       1.814      -2.589      -1.065
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10780      0.25491      6.51267        -0.022271      0.001848     -0.001457
      0.37893     -4.03547      4.78009         0.023622      0.026098      0.006025
      1.31397     -3.00075      4.72732         0.125230     -0.074599     -0.011981
      0.82979     -1.99620      4.84175         0.072400      0.007195     -0.017724
     -2.14511      3.85007      8.64258         0.037527     -0.052329      0.000136
      2.01403     -3.08676      5.57700         0.022955     -0.034326      0.002399
     -5.04383     -1.68787      9.73362        -0.003870      0.006285      0.002269
     -4.22399     -3.35550      7.83977        -0.007243      0.002218      0.006832
     -3.35165     -0.84681      7.87146        -0.004317      0.001090     -0.001504
     -1.77416      0.13574      9.79274        -0.009380      0.004944     -0.001240
     -1.75166      1.37030      2.43693        -0.013725      0.001339      0.012443
     -1.74094      1.14847      7.36263        -0.001697      0.000794     -0.002742
     -0.95014      1.81610      4.90150         0.022192     -0.011425      0.001265
     -0.81089      3.52050      6.92837        -0.007674     -0.000768     -0.000184
     -0.74886     -1.32808      7.78439        -0.001645      0.004227      0.003785
     -0.52917     -1.03875     11.88729        -0.002770      0.004050     -0.005559
     -4.39416      2.03462      9.66819        -0.029711      0.091362      0.008468
      0.71166     -3.49560      7.68314        -0.012591     -0.003061      0.006479
      0.83371      5.58246      6.67659        -0.001536     -0.003735     -0.000497
      0.78805      1.14002      2.94399         0.000500      0.012418     -0.027240
      0.89235     -1.84895      9.81517         0.004731      0.005160     -0.002792
      0.88073      1.45191      6.84366         0.001760      0.007245      0.024471
      1.43851     -4.94527      9.80347         0.011156      0.001883      0.002289
      1.91816     -1.18260      7.47210        -0.003334     -0.005487     -0.010470
      1.84804     -0.36187      4.87200        -0.080777      0.003846     -0.001977
     -2.07762      1.07761     12.21239        -0.012489      0.000055     -0.001242
     -5.86021     -1.31139      7.24023        -0.005815     -0.000516      0.001599
     -1.77156      5.90084      7.24550         0.004452      0.002675      0.008183
     -0.59069     -5.69233      8.19908        -0.003823     -0.009876      0.043303
      3.68449      0.91078      6.67522        -0.007687     -0.004415     -0.028376
      4.54250      3.40860      6.97449        -0.010960      0.000222     -0.006752
     -4.62081     -1.81364      8.16641        -0.009204      0.005120      0.002719
     -1.88251     -0.24139      8.20014        -0.008706      0.002614     -0.002012
     -1.87454     -0.30071     11.36560        -0.009285      0.001956     -0.003626
     -0.68135      5.05153      6.40014        -0.006192      0.003814      0.001201
     -0.58867      1.94757      6.49257         0.006589     -0.007041      0.003111
     -0.54517      1.96594      3.33151        -0.002500     -0.000103     -0.005461
      0.72612     -1.93091      8.20530        -0.004758     -0.000074     -0.004233
      0.75908     -1.92868     11.42236        -0.006152      0.001670     -0.006580
      0.86560     -5.00328      8.29302        -0.007865     -0.001280      0.014013
      2.06189      0.25344      3.40379        -0.027183      0.009039     -0.002803
      4.91390      1.88278      6.47699        -0.007954     -0.000131     -0.004537
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60165192 eV

  ML energy  without entropy=     -320.60165192  ML energy(sigma->0) =     -320.60165192

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.73880381 E(eV): -.32060165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      992  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58731   -13.01048   -14.58390     0.90884    -1.29977    -0.53469
  in kB     -27.05680   -25.90814   -29.04133     1.80980    -2.58827    -1.06475
  external pressure =      -27.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.34 kB
  Total+kin.   -27.057     -25.908     -29.041       1.810      -2.588      -1.065
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10775      0.25491      6.51267        -0.022333      0.001868     -0.001424
      0.37904     -4.03535      4.78012         0.023646      0.026235      0.006037
      1.31455     -3.00109      4.72727         0.125559     -0.074861     -0.012031
      0.83114     -1.99607      4.84142         0.072641      0.007185     -0.017772
     -2.14440      3.84909      8.64258         0.037597     -0.052523      0.000139
      2.01446     -3.08740      5.57704         0.023003     -0.034464      0.002400
     -5.04384     -1.68785      9.73363        -0.003876      0.006227      0.002280
     -4.22402     -3.35549      7.83980        -0.007256      0.002223      0.006804
     -3.35167     -0.84681      7.87145        -0.004333      0.001095     -0.001488
     -1.77419      0.13576      9.79273        -0.009387      0.004958     -0.001247
     -1.75171      1.37030      2.43697        -0.013758      0.001322      0.012478
     -1.74094      1.14847      7.36262        -0.001686      0.000768     -0.002774
     -0.95006      1.81606      4.90150         0.022218     -0.011374      0.001262
     -0.81091      3.52050      6.92837        -0.007723     -0.000774     -0.000106
     -0.74886     -1.32806      7.78440        -0.001656      0.004215      0.003798
     -0.52918     -1.03874     11.88727        -0.002779      0.004053     -0.005568
     -4.39426      2.03494      9.66822        -0.029817      0.091694      0.008520
      0.71161     -3.49561      7.68316        -0.012594     -0.003066      0.006496
      0.83370      5.58245      6.67659        -0.001536     -0.003768     -0.000518
      0.78805      1.14007      2.94389         0.000497      0.012464     -0.027278
      0.89237     -1.84893      9.81516         0.004742      0.005167     -0.002793
      0.88074      1.45194      6.84375         0.001768      0.007296      0.024486
      1.43855     -4.94527      9.80348         0.011209      0.001894      0.002293
      1.91815     -1.18262      7.47206        -0.003345     -0.005469     -0.010465
      1.84776     -0.36186      4.87200        -0.080953      0.003876     -0.002001
     -2.07766      1.07761     12.21239        -0.012543      0.000041     -0.001251
     -5.86023     -1.31139      7.24023        -0.005833     -0.000516      0.001613
     -1.77155      5.90085      7.24553         0.004476      0.002711      0.008188
     -0.59070     -5.69236      8.19923        -0.003843     -0.009873      0.043455
      3.68446      0.91077      6.67512        -0.007703     -0.004431     -0.028491
      4.54247      3.40860      6.97446        -0.010977      0.000215     -0.006765
     -4.62083     -1.81363      8.16641        -0.009226      0.005113      0.002724
     -1.88253     -0.24139      8.20014        -0.008725      0.002607     -0.002017
     -1.87456     -0.30071     11.36559        -0.009311      0.001942     -0.003647
     -0.68136      5.05154      6.40014        -0.006215      0.003786      0.001226
     -0.58866      1.94756      6.49258         0.006590     -0.007035      0.003102
     -0.54518      1.96594      3.33150        -0.002527     -0.000075     -0.005485
      0.72611     -1.93091      8.20529        -0.004768     -0.000075     -0.004234
      0.75907     -1.92868     11.42234        -0.006167      0.001665     -0.006586
      0.86558     -5.00328      8.29304        -0.007875     -0.001277      0.014058
      2.06183      0.25346      3.40378        -0.027249      0.009099     -0.002857
      4.91389      1.88278      6.47698        -0.007952     -0.000139     -0.004560
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60205721 eV

  ML energy  without entropy=     -320.60205721  ML energy(sigma->0) =     -320.60205721

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.74099334 E(eV): -.32060206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      993  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58863   -13.01210   -14.58479     0.90669    -1.29954    -0.53440
  in kB     -27.05943   -25.91137   -29.04310     1.80552    -2.58781    -1.06416
  external pressure =      -27.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.34 kB
  Total+kin.   -27.059     -25.911     -29.043       1.805      -2.588      -1.064
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10770      0.25492      6.51267        -0.022395      0.001887     -0.001392
      0.37915     -4.03523      4.78015         0.023670      0.026372      0.006048
      1.31514     -3.00144      4.72721         0.125888     -0.075123     -0.012081
      0.83250     -1.99594      4.84109         0.072881      0.007175     -0.017819
     -2.14370      3.84811      8.64258         0.037667     -0.052717      0.000142
      2.01489     -3.08804      5.57709         0.023050     -0.034602      0.002400
     -5.04386     -1.68783      9.73364        -0.003881      0.006170      0.002292
     -4.22404     -3.35548      7.83982        -0.007269      0.002228      0.006775
     -3.35168     -0.84680      7.87145        -0.004349      0.001099     -0.001471
     -1.77423      0.13577      9.79273        -0.009394      0.004973     -0.001253
     -1.75175      1.37031      2.43701        -0.013790      0.001305      0.012513
     -1.74095      1.14848      7.36261        -0.001676      0.000743     -0.002806
     -0.94998      1.81602      4.90151         0.022244     -0.011323      0.001259
     -0.81094      3.52050      6.92837        -0.007772     -0.000781     -0.000029
     -0.74887     -1.32805      7.78442        -0.001666      0.004204      0.003811
     -0.52919     -1.03872     11.88725        -0.002788      0.004056     -0.005578
     -4.39437      2.03526      9.66825        -0.029923      0.092026      0.008571
      0.71157     -3.49562      7.68319        -0.012598     -0.003070      0.006514
      0.83370      5.58243      6.67659        -0.001536     -0.003801     -0.000539
      0.78805      1.14011      2.94379         0.000494      0.012511     -0.027315
      0.89239     -1.84892      9.81515         0.004752      0.005174     -0.002793
      0.88074      1.45196      6.84384         0.001777      0.007341      0.024496
      1.43859     -4.94526      9.80348         0.011263      0.001904      0.002297
      1.91814     -1.18264      7.47202        -0.003356     -0.005451     -0.010460
      1.84748     -0.36185      4.87199        -0.081128      0.003905     -0.002024
     -2.07770      1.07761     12.21238        -0.012597      0.000027     -0.001259
     -5.86025     -1.31140      7.24024        -0.005851     -0.000515      0.001626
     -1.77153      5.90086      7.24556         0.004499      0.002747      0.008193
     -0.59072     -5.69239      8.19938        -0.003863     -0.009870      0.043606
      3.68443      0.91075      6.67502        -0.007719     -0.004442     -0.028602
      4.54243      3.40860      6.97444        -0.010995      0.000207     -0.006777
     -4.62085     -1.81361      8.16642        -0.009248      0.005106      0.002730
     -1.88255     -0.24138      8.20013        -0.008744      0.002599     -0.002023
     -1.87458     -0.30071     11.36558        -0.009337      0.001928     -0.003668
     -0.68138      5.05155      6.40015        -0.006237      0.003758      0.001251
     -0.58864      1.94754      6.49258         0.006590     -0.007028      0.003092
     -0.54518      1.96594      3.33149        -0.002553     -0.000046     -0.005509
      0.72610     -1.93091      8.20528        -0.004779     -0.000076     -0.004235
      0.75906     -1.92867     11.42233        -0.006181      0.001661     -0.006591
      0.86557     -5.00328      8.29307        -0.007885     -0.001273      0.014102
      2.06178      0.25348      3.40378        -0.027315      0.009160     -0.002911
      4.91387      1.88278      6.47697        -0.007949     -0.000147     -0.004583
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60246326 eV

  ML energy  without entropy=     -320.60246326  ML energy(sigma->0) =     -320.60246326

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.74318058 E(eV): -.32060246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      994  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58995   -13.01373   -14.58567     0.90455    -1.29931    -0.53410
  in kB     -27.06206   -25.91461   -29.04487     1.80125    -2.58735    -1.06357
  external pressure =      -27.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.34 kB
  Total+kin.   -27.062     -25.915     -29.045       1.801      -2.587      -1.064
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10766      0.25492      6.51266        -0.022457      0.001906     -0.001359
      0.37926     -4.03510      4.78018         0.023694      0.026509      0.006060
      1.31572     -3.00179      4.72715         0.126217     -0.075384     -0.012130
      0.83385     -1.99580      4.84076         0.073120      0.007164     -0.017865
     -2.14300      3.84714      8.64259         0.037736     -0.052910      0.000145
      2.01532     -3.08868      5.57713         0.023097     -0.034740      0.002401
     -5.04387     -1.68781      9.73364        -0.003887      0.006113      0.002304
     -4.22407     -3.35548      7.83985        -0.007282      0.002233      0.006746
     -3.35170     -0.84680      7.87144        -0.004366      0.001103     -0.001454
     -1.77426      0.13579      9.79272        -0.009401      0.004987     -0.001260
     -1.75180      1.37031      2.43706        -0.013822      0.001288      0.012548
     -1.74096      1.14848      7.36260        -0.001666      0.000717     -0.002838
     -0.94991      1.81598      4.90151         0.022269     -0.011271      0.001256
     -0.81097      3.52049      6.92837        -0.007821     -0.000787      0.000049
     -0.74887     -1.32804      7.78443        -0.001677      0.004192      0.003825
     -0.52920     -1.03871     11.88723        -0.002797      0.004058     -0.005587
     -4.39447      2.03558      9.66828        -0.030029      0.092359      0.008623
      0.71153     -3.49563      7.68321        -0.012602     -0.003074      0.006531
      0.83369      5.58242      6.67659        -0.001537     -0.003834     -0.000561
      0.78805      1.14015      2.94370         0.000491      0.012557     -0.027353
      0.89240     -1.84890      9.81514         0.004763      0.005181     -0.002794
      0.88075      1.45199      6.84392         0.001786      0.007385      0.024507
      1.43863     -4.94525      9.80349         0.011317      0.001914      0.002301
      1.91812     -1.18266      7.47199        -0.003367     -0.005433     -0.010455
      1.84720     -0.36183      4.87198        -0.081302      0.003934     -0.002048
     -2.07775      1.07761     12.21238        -0.012651      0.000013     -0.001268
     -5.86027     -1.31140      7.24024        -0.005868     -0.000515      0.001639
     -1.77152      5.90087      7.24559         0.004523      0.002782      0.008198
     -0.59073     -5.69243      8.19953        -0.003883     -0.009867      0.043756
      3.68441      0.91074      6.67492        -0.007734     -0.004452     -0.028712
      4.54239      3.40860      6.97442        -0.011012      0.000200     -0.006789
     -4.62086     -1.81360      8.16642        -0.009270      0.005099      0.002735
     -1.88256     -0.24137      8.20013        -0.008763      0.002592     -0.002028
     -1.87459     -0.30070     11.36558        -0.009362      0.001915     -0.003689
     -0.68139      5.05156      6.40015        -0.006260      0.003731      0.001277
     -0.58863      1.94753      6.49259         0.006590     -0.007021      0.003082
     -0.54519      1.96594      3.33148        -0.002579     -0.000017     -0.005534
      0.72609     -1.93091      8.20527        -0.004789     -0.000077     -0.004237
      0.75905     -1.92867     11.42232        -0.006196      0.001656     -0.006597
      0.86555     -5.00328      8.29310        -0.007896     -0.001270      0.014147
      2.06172      0.25349      3.40377        -0.027381      0.009220     -0.002965
      4.91386      1.88278      6.47696        -0.007947     -0.000155     -0.004606
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60287002 eV

  ML energy  without entropy=     -320.60287002  ML energy(sigma->0) =     -320.60287002

      MLFF:  cpu time      0.0103: real time      0.0147
     LOOP+:  cpu time      0.0103: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.74536532 E(eV): -.32060287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      995  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59127   -13.01535   -14.58655     0.90240    -1.29908    -0.53381
  in kB     -27.06469   -25.91785   -29.04662     1.79697    -2.58689    -1.06299
  external pressure =      -27.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.34 kB
  Total+kin.   -27.065     -25.918     -29.047       1.797      -2.587      -1.063
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10761      0.25492      6.51266        -0.022519      0.001925     -0.001325
      0.37937     -4.03498      4.78021         0.023719      0.026645      0.006071
      1.31630     -3.00214      4.72710         0.126545     -0.075646     -0.012179
      0.83520     -1.99567      4.84043         0.073359      0.007152     -0.017912
     -2.14231      3.84616      8.64259         0.037805     -0.053103      0.000148
      2.01575     -3.08932      5.57718         0.023144     -0.034878      0.002401
     -5.04388     -1.68778      9.73365        -0.003892      0.006056      0.002316
     -4.22409     -3.35547      7.83987        -0.007295      0.002238      0.006717
     -3.35171     -0.84680      7.87144        -0.004382      0.001107     -0.001437
     -1.77429      0.13581      9.79272        -0.009409      0.005002     -0.001266
     -1.75185      1.37032      2.43710        -0.013854      0.001271      0.012582
     -1.74096      1.14848      7.36259        -0.001656      0.000692     -0.002870
     -0.94983      1.81594      4.90151         0.022295     -0.011220      0.001253
     -0.81099      3.52049      6.92837        -0.007869     -0.000793      0.000126
     -0.74888     -1.32802      7.78444        -0.001687      0.004181      0.003838
     -0.52921     -1.03869     11.88721        -0.002806      0.004061     -0.005597
     -4.39457      2.03590      9.66831        -0.030134      0.092691      0.008674
      0.71148     -3.49564      7.68323        -0.012606     -0.003079      0.006549
      0.83369      5.58241      6.67658        -0.001537     -0.003867     -0.000582
      0.78806      1.14020      2.94360         0.000488      0.012603     -0.027390
      0.89242     -1.84888      9.81513         0.004773      0.005188     -0.002795
      0.88075      1.45201      6.84401         0.001796      0.007430      0.024517
      1.43867     -4.94525      9.80350         0.011370      0.001924      0.002305
      1.91811     -1.18267      7.47195        -0.003378     -0.005415     -0.010450
      1.84691     -0.36182      4.87198        -0.081474      0.003962     -0.002073
     -2.07779      1.07761     12.21237        -0.012704     -0.000001     -0.001277
     -5.86029     -1.31140      7.24025        -0.005886     -0.000514      0.001653
     -1.77150      5.90088      7.24562         0.004546      0.002818      0.008203
     -0.59074     -5.69246      8.19968        -0.003903     -0.009863      0.043906
      3.68438      0.91072      6.67482        -0.007750     -0.004463     -0.028821
      4.54235      3.40861      6.97439        -0.011029      0.000193     -0.006802
     -4.62088     -1.81359      8.16643        -0.009292      0.005092      0.002741
     -1.88258     -0.24137      8.20012        -0.008782      0.002585     -0.002033
     -1.87461     -0.30070     11.36557        -0.009388      0.001901     -0.003710
     -0.68140      5.05156      6.40015        -0.006283      0.003703      0.001302
     -0.58862      1.94752      6.49260         0.006590     -0.007014      0.003073
     -0.54519      1.96594      3.33147        -0.002605      0.000012     -0.005558
      0.72608     -1.93091      8.20526        -0.004799     -0.000078     -0.004238
      0.75903     -1.92867     11.42231        -0.006211      0.001651     -0.006603
      0.86554     -5.00329      8.29313        -0.007906     -0.001267      0.014192
      2.06167      0.25351      3.40377        -0.027447      0.009280     -0.003020
      4.91384      1.88278      6.47696        -0.007944     -0.000163     -0.004629
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60327753 eV

  ML energy  without entropy=     -320.60327753  ML energy(sigma->0) =     -320.60327753

      MLFF:  cpu time      0.0104: real time      0.0142
     LOOP+:  cpu time      0.0104: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.74754780 E(eV): -.32060328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      996  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59294   -13.01698   -14.58772     0.90027    -1.29886    -0.53320
  in kB     -27.06801   -25.92108   -29.04894     1.79273    -2.58645    -1.06178
  external pressure =      -27.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.35 kB
  Total+kin.   -27.068     -25.921     -29.049       1.793      -2.586      -1.062
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10757      0.25493      6.51266        -0.022581      0.001944     -0.001292
      0.37948     -4.03486      4.78023         0.023745      0.026781      0.006082
      1.31688     -3.00249      4.72704         0.126872     -0.075907     -0.012228
      0.83655     -1.99554      4.84010         0.073597      0.007141     -0.017958
     -2.14161      3.84518      8.64259         0.037874     -0.053295      0.000151
      2.01617     -3.08997      5.57722         0.023191     -0.035015      0.002402
     -5.04390     -1.68776      9.73366        -0.003898      0.005999      0.002328
     -4.22412     -3.35546      7.83989        -0.007308      0.002243      0.006688
     -3.35173     -0.84679      7.87143        -0.004398      0.001112     -0.001420
     -1.77432      0.13583      9.79271        -0.009416      0.005016     -0.001272
     -1.75190      1.37032      2.43715        -0.013886      0.001254      0.012617
     -1.74097      1.14848      7.36258        -0.001646      0.000667     -0.002902
     -0.94975      1.81590      4.90152         0.022320     -0.011168      0.001250
     -0.81102      3.52049      6.92837        -0.007917     -0.000799      0.000203
     -0.74888     -1.32801      7.78446        -0.001698      0.004169      0.003852
     -0.52922     -1.03868     11.88719        -0.002815      0.004064     -0.005607
     -4.39468      2.03622      9.66834        -0.030238      0.093023      0.008724
      0.71144     -3.49565      7.68326        -0.012610     -0.003083      0.006566
      0.83368      5.58239      6.67658        -0.001538     -0.003900     -0.000603
      0.78806      1.14024      2.94351         0.000485      0.012650     -0.027427
      0.89244     -1.84886      9.81512         0.004783      0.005195     -0.002796
      0.88076      1.45204      6.84409         0.001805      0.007474      0.024528
      1.43871     -4.94524      9.80351         0.011423      0.001935      0.002308
      1.91810     -1.18269      7.47192        -0.003389     -0.005397     -0.010444
      1.84663     -0.36180      4.87197        -0.081740      0.003994     -0.002012
     -2.07784      1.07761     12.21237        -0.012758     -0.000015     -0.001286
     -5.86031     -1.31140      7.24026        -0.005903     -0.000513      0.001666
     -1.77149      5.90089      7.24565         0.004569      0.002853      0.008207
     -0.59076     -5.69250      8.19984        -0.003923     -0.009860      0.044055
      3.68435      0.91071      6.67472        -0.007766     -0.004473     -0.028931
      4.54231      3.40861      6.97437        -0.011046      0.000185     -0.006814
     -4.62090     -1.81358      8.16643        -0.009314      0.005085      0.002746
     -1.88260     -0.24136      8.20012        -0.008706      0.002575     -0.002122
     -1.87463     -0.30069     11.36556        -0.009414      0.001887     -0.003730
     -0.68141      5.05157      6.40015        -0.006306      0.003675      0.001327
     -0.58861      1.94750      6.49260         0.006590     -0.007007      0.003063
     -0.54520      1.96594      3.33146        -0.002631      0.000041     -0.005583
      0.72607     -1.93091      8.20525        -0.004810     -0.000078     -0.004239
      0.75902     -1.92866     11.42229        -0.006226      0.001646     -0.006609
      0.86552     -5.00329      8.29316        -0.007917     -0.001264      0.014237
      2.06162      0.25353      3.40376        -0.027512      0.009340     -0.003074
      4.91383      1.88278      6.47695        -0.007942     -0.000171     -0.004652
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60368578 eV

  ML energy  without entropy=     -320.60368578  ML energy(sigma->0) =     -320.60368578

      MLFF:  cpu time      0.0110: real time      0.0129
     LOOP+:  cpu time      0.0110: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.74972781 E(eV): -.32060369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      997  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59426   -13.01860   -14.58860     0.89812    -1.29862    -0.53291
  in kB     -27.07063   -25.92431   -29.05070     1.78845    -2.58598    -1.06119
  external pressure =      -27.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.35 kB
  Total+kin.   -27.070     -25.924     -29.051       1.788      -2.586      -1.061
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10752      0.25493      6.51265        -0.022642      0.001963     -0.001257
      0.37959     -4.03474      4.78026         0.023771      0.026917      0.006093
      1.31746     -3.00283      4.72699         0.127198     -0.076168     -0.012276
      0.83789     -1.99541      4.83977         0.073834      0.007128     -0.018003
     -2.14092      3.84421      8.64259         0.037942     -0.053486      0.000154
      2.01660     -3.09061      5.57727         0.023237     -0.035153      0.002402
     -5.04391     -1.68774      9.73367        -0.003904      0.005942      0.002340
     -4.22414     -3.35545      7.83992        -0.007321      0.002247      0.006660
     -3.35174     -0.84679      7.87143        -0.004413      0.001116     -0.001403
     -1.77436      0.13584      9.79271        -0.009422      0.005030     -0.001280
     -1.75194      1.37033      2.43719        -0.013918      0.001237      0.012652
     -1.74097      1.14849      7.36257        -0.001636      0.000642     -0.002935
     -0.94967      1.81586      4.90152         0.022345     -0.011117      0.001247
     -0.81105      3.52048      6.92837        -0.007965     -0.000806      0.000280
     -0.74889     -1.32799      7.78447        -0.001707      0.004157      0.003865
     -0.52923     -1.03867     11.88717        -0.002824      0.004066     -0.005616
     -4.39478      2.03654      9.66837        -0.030342      0.093355      0.008775
      0.71139     -3.49566      7.68328        -0.012613     -0.003088      0.006584
      0.83368      5.58238      6.67658        -0.001538     -0.003932     -0.000624
      0.78806      1.14028      2.94342         0.000483      0.012696     -0.027464
      0.89245     -1.84884      9.81512         0.004794      0.005202     -0.002797
      0.88077      1.45206      6.84418         0.001814      0.007518      0.024539
      1.43875     -4.94523      9.80352         0.011476      0.001945      0.002312
      1.91809     -1.18271      7.47188        -0.003400     -0.005380     -0.010438
      1.84635     -0.36179      4.87196        -0.081909      0.004023     -0.002043
     -2.07788      1.07761     12.21236        -0.012812     -0.000028     -0.001295
     -5.86033     -1.31140      7.24026        -0.005921     -0.000513      0.001679
     -1.77147      5.90090      7.24567         0.004591      0.002889      0.008212
     -0.59077     -5.69253      8.19999        -0.003944     -0.009857      0.044204
      3.68433      0.91069      6.67463        -0.007782     -0.004483     -0.029040
      4.54228      3.40861      6.97435        -0.011064      0.000178     -0.006826
     -4.62092     -1.81357      8.16644        -0.009336      0.005079      0.002752
     -1.88262     -0.24136      8.20012        -0.008729      0.002568     -0.002124
     -1.87465     -0.30069     11.36555        -0.009440      0.001873     -0.003752
     -0.68143      5.05158      6.40016        -0.006328      0.003648      0.001351
     -0.58859      1.94749      6.49261         0.006591     -0.006999      0.003053
     -0.54520      1.96594      3.33145        -0.002657      0.000070     -0.005607
      0.72606     -1.93091      8.20525        -0.004820     -0.000079     -0.004240
      0.75901     -1.92866     11.42228        -0.006240      0.001642     -0.006614
      0.86551     -5.00329      8.29318        -0.007927     -0.001261      0.014281
      2.06156      0.25355      3.40375        -0.027579      0.009399     -0.003125
      4.91381      1.88278      6.47694        -0.007940     -0.000180     -0.004675
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60409479 eV

  ML energy  without entropy=     -320.60409479  ML energy(sigma->0) =     -320.60409479

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.75190560 E(eV): -.32060409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      998  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59557   -13.02022   -14.58949     0.89597    -1.29839    -0.53261
  in kB     -27.07326   -25.92754   -29.05247     1.78417    -2.58552    -1.06060
  external pressure =      -27.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.35 kB
  Total+kin.   -27.073     -25.927     -29.052       1.784      -2.586      -1.061
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10747      0.25494      6.51265        -0.022704      0.001982     -0.001222
      0.37970     -4.03462      4.78029         0.023797      0.027053      0.006103
      1.31804     -3.00318      4.72693         0.127524     -0.076428     -0.012324
      0.83924     -1.99527      4.83944         0.074070      0.007116     -0.018049
     -2.14022      3.84323      8.64260         0.038009     -0.053678      0.000158
      2.01702     -3.09125      5.57731         0.023283     -0.035290      0.002403
     -5.04392     -1.68772      9.73368        -0.003910      0.005884      0.002352
     -4.22417     -3.35545      7.83994        -0.007334      0.002252      0.006631
     -3.35176     -0.84678      7.87142        -0.004427      0.001121     -0.001387
     -1.77439      0.13586      9.79270        -0.009429      0.005045     -0.001289
     -1.75199      1.37033      2.43723        -0.013950      0.001220      0.012687
     -1.74098      1.14849      7.36256        -0.001625      0.000618     -0.002968
     -0.94960      1.81582      4.90153         0.022370     -0.011065      0.001244
     -0.81107      3.52048      6.92837        -0.008013     -0.000812      0.000357
     -0.74890     -1.32798      7.78448        -0.001716      0.004144      0.003877
     -0.52924     -1.03865     11.88715        -0.002833      0.004069     -0.005625
     -4.39489      2.03686      9.66840        -0.030446      0.093687      0.008825
      0.71135     -3.49567      7.68330        -0.012617     -0.003092      0.006601
      0.83367      5.58237      6.67658        -0.001539     -0.003965     -0.000645
      0.78806      1.14033      2.94332         0.000480      0.012742     -0.027501
      0.89247     -1.84883      9.81511         0.004804      0.005209     -0.002798
      0.88077      1.45209      6.84426         0.001822      0.007562      0.024550
      1.43878     -4.94523      9.80352         0.011529      0.001954      0.002316
      1.91808     -1.18273      7.47184        -0.003411     -0.005362     -0.010431
      1.84607     -0.36178      4.87195        -0.082077      0.004053     -0.002077
     -2.07792      1.07761     12.21236        -0.012865     -0.000042     -0.001303
     -5.86035     -1.31140      7.24027        -0.005939     -0.000512      0.001692
     -1.77145      5.90091      7.24570         0.004614      0.002924      0.008217
     -0.59078     -5.69257      8.20014        -0.003964     -0.009854      0.044352
      3.68430      0.91068      6.67453        -0.007798     -0.004494     -0.029149
      4.54224      3.40861      6.97432        -0.011081      0.000171     -0.006839
     -4.62094     -1.81356      8.16645        -0.009357      0.005073      0.002757
     -1.88263     -0.24135      8.20011        -0.008753      0.002561     -0.002125
     -1.87467     -0.30069     11.36555        -0.009465      0.001860     -0.003773
     -0.68144      5.05159      6.40016        -0.006351      0.003620      0.001376
     -0.58858      1.94747      6.49262         0.006591     -0.006992      0.003044
     -0.54521      1.96594      3.33144        -0.002684      0.000099     -0.005632
      0.72606     -1.93091      8.20524        -0.004829     -0.000081     -0.004242
      0.75900     -1.92866     11.42227        -0.006255      0.001637     -0.006620
      0.86549     -5.00329      8.29321        -0.007937     -0.001258      0.014326
      2.06151      0.25357      3.40375        -0.027646      0.009456     -0.003174
      4.91379      1.88278      6.47693        -0.007938     -0.000188     -0.004698
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60450452 eV

  ML energy  without entropy=     -320.60450452  ML energy(sigma->0) =     -320.60450452

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.75408097 E(eV): -.32060450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      999  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59689   -13.02184   -14.59038     0.89382    -1.29815    -0.53231
  in kB     -27.07588   -25.93077   -29.05424     1.77989    -2.58505    -1.06001
  external pressure =      -27.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.35 kB
  Total+kin.   -27.076     -25.931     -29.054       1.780      -2.585      -1.060
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10743      0.25494      6.51265        -0.022765      0.002001     -0.001186
      0.37981     -4.03449      4.78032         0.023824      0.027188      0.006113
      1.31862     -3.00353      4.72687         0.127850     -0.076688     -0.012372
      0.84059     -1.99514      4.83912         0.074306      0.007103     -0.018094
     -2.13953      3.84226      8.64260         0.038076     -0.053868      0.000161
      2.01745     -3.09189      5.57735         0.023329     -0.035427      0.002404
     -5.04394     -1.68770      9.73368        -0.003915      0.005827      0.002364
     -4.22419     -3.35544      7.83996        -0.007348      0.002257      0.006602
     -3.35177     -0.84678      7.87142        -0.004442      0.001126     -0.001370
     -1.77442      0.13588      9.79270        -0.009436      0.005059     -0.001297
     -1.75204      1.37033      2.43727        -0.013982      0.001203      0.012721
     -1.74099      1.14849      7.36255        -0.001615      0.000594     -0.003001
     -0.94952      1.81578      4.90153         0.022395     -0.011014      0.001242
     -0.81110      3.52048      6.92837        -0.008061     -0.000818      0.000434
     -0.74890     -1.32796      7.78450        -0.001724      0.004130      0.003890
     -0.52924     -1.03864     11.88713        -0.002843      0.004071     -0.005635
     -4.39499      2.03718      9.66843        -0.030549      0.094019      0.008875
      0.71131     -3.49568      7.68332        -0.012622     -0.003096      0.006619
      0.83367      5.58235      6.67658        -0.001540     -0.003997     -0.000666
      0.78806      1.14037      2.94323         0.000477      0.012789     -0.027538
      0.89248     -1.84881      9.81510         0.004814      0.005216     -0.002798
      0.88078      1.45211      6.84434         0.001830      0.007606      0.024561
      1.43882     -4.94522      9.80353         0.011582      0.001964      0.002320
      1.91807     -1.18275      7.47181        -0.003421     -0.005345     -0.010424
      1.84579     -0.36176      4.87195        -0.082244      0.004082     -0.002110
     -2.07797      1.07761     12.21235        -0.012919     -0.000055     -0.001312
     -5.86037     -1.31141      7.24027        -0.005957     -0.000511      0.001706
     -1.77144      5.90092      7.24573         0.004636      0.002960      0.008222
     -0.59080     -5.69260      8.20029        -0.003985     -0.009852      0.044500
      3.68427      0.91066      6.67443        -0.007814     -0.004504     -0.029257
      4.54220      3.40861      6.97430        -0.011098      0.000163     -0.006851
     -4.62096     -1.81355      8.16645        -0.009378      0.005067      0.002763
     -1.88265     -0.24135      8.20011        -0.008777      0.002554     -0.002126
     -1.87469     -0.30068     11.36554        -0.009491      0.001846     -0.003795
     -0.68145      5.05159      6.40016        -0.006373      0.003592      0.001401
     -0.58857      1.94746      6.49262         0.006592     -0.006984      0.003033
     -0.54521      1.96594      3.33143        -0.002710      0.000129     -0.005656
      0.72605     -1.93091      8.20523        -0.004839     -0.000082     -0.004243
      0.75898     -1.92865     11.42225        -0.006270      0.001632     -0.006626
      0.86547     -5.00330      8.29324        -0.007948     -0.001255      0.014370
      2.06145      0.25358      3.40374        -0.027713      0.009514     -0.003223
      4.91378      1.88278      6.47692        -0.007935     -0.000196     -0.004720
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60491499 eV

  ML energy  without entropy=     -320.60491499  ML energy(sigma->0) =     -320.60491499

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.75625414 E(eV): -.32060491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1000  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59821   -13.02346   -14.59126     0.89167    -1.29792    -0.53201
  in kB     -27.07851   -25.93399   -29.05600     1.77561    -2.58458    -1.05941
  external pressure =      -27.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.36 kB
  Total+kin.   -27.078     -25.934     -29.056       1.776      -2.585      -1.059
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10738      0.25494      6.51265        -0.022826      0.002019     -0.001150
      0.37992     -4.03437      4.78035         0.023851      0.027323      0.006123
      1.31920     -3.00387      4.72682         0.128174     -0.076948     -0.012420
      0.84193     -1.99502      4.83879         0.074541      0.007089     -0.018138
     -2.13884      3.84128      8.64260         0.038143     -0.054058      0.000165
      2.01787     -3.09253      5.57740         0.023375     -0.035563      0.002404
     -5.04395     -1.68768      9.73369        -0.003921      0.005770      0.002376
     -4.22422     -3.35543      7.83998        -0.007361      0.002262      0.006573
     -3.35179     -0.84678      7.87141        -0.004456      0.001131     -0.001353
     -1.77445      0.13590      9.79270        -0.009443      0.005073     -0.001305
     -1.75209      1.37034      2.43732        -0.014014      0.001185      0.012756
     -1.74099      1.14849      7.36254        -0.001605      0.000571     -0.003033
     -0.94945      1.81575      4.90154         0.022420     -0.010962      0.001239
     -0.81113      3.52048      6.92837        -0.008108     -0.000825      0.000511
     -0.74891     -1.32795      7.78451        -0.001733      0.004118      0.003902
     -0.52925     -1.03863     11.88711        -0.002852      0.004074     -0.005644
     -4.39509      2.03750      9.66846        -0.030652      0.094351      0.008925
      0.71127     -3.49569      7.68335        -0.012626     -0.003101      0.006637
      0.83366      5.58234      6.67657        -0.001540     -0.004030     -0.000687
      0.78806      1.14041      2.94313         0.000475      0.012835     -0.027575
      0.89250     -1.84879      9.81509         0.004824      0.005223     -0.002799
      0.88079      1.45214      6.84443         0.001839      0.007650      0.024572
      1.43886     -4.94521      9.80354         0.011635      0.001974      0.002324
      1.91805     -1.18277      7.47177        -0.003432     -0.005327     -0.010417
      1.84551     -0.36175      4.87194        -0.082410      0.004111     -0.002142
     -2.07801      1.07761     12.21235        -0.012972     -0.000069     -0.001321
     -5.86039     -1.31141      7.24028        -0.005975     -0.000510      0.001719
     -1.77142      5.90093      7.24576         0.004658      0.002995      0.008227
     -0.59081     -5.69263      8.20044        -0.004006     -0.009849      0.044648
      3.68425      0.91065      6.67433        -0.007830     -0.004514     -0.029365
      4.54216      3.40861      6.97428        -0.011115      0.000156     -0.006864
     -4.62097     -1.81354      8.16646        -0.009400      0.005061      0.002768
     -1.88267     -0.24134      8.20010        -0.008800      0.002547     -0.002128
     -1.87470     -0.30068     11.36553        -0.009517      0.001833     -0.003816
     -0.68146      5.05160      6.40016        -0.006396      0.003564      0.001426
     -0.58855      1.94745      6.49263         0.006593     -0.006977      0.003023
     -0.54522      1.96594      3.33142        -0.002736      0.000158     -0.005681
      0.72604     -1.93091      8.20522        -0.004848     -0.000083     -0.004244
      0.75897     -1.92865     11.42224        -0.006284      0.001628     -0.006631
      0.86546     -5.00330      8.29327        -0.007958     -0.001253      0.014414
      2.06140      0.25360      3.40374        -0.027780      0.009571     -0.003273
      4.91376      1.88278      6.47691        -0.007933     -0.000205     -0.004743
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60532617 eV

  ML energy  without entropy=     -320.60532617  ML energy(sigma->0) =     -320.60532617

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.75842490 E(eV): -.32060533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1001  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59953   -13.02508   -14.59215     0.88952    -1.29769    -0.53171
  in kB     -27.08113   -25.93722   -29.05776     1.77134    -2.58412    -1.05881
  external pressure =      -27.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.36 kB
  Total+kin.   -27.081     -25.937     -29.058       1.771      -2.584      -1.059
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10734      0.25495      6.51264        -0.022887      0.002037     -0.001114
      0.38002     -4.03425      4.78037         0.023879      0.027458      0.006133
      1.31978     -3.00422      4.72676         0.128498     -0.077208     -0.012467
      0.84327     -1.99489      4.83846         0.074776      0.007075     -0.018183
     -2.13815      3.84031      8.64261         0.038209     -0.054247      0.000168
      2.01829     -3.09317      5.57744         0.023421     -0.035700      0.002405
     -5.04396     -1.68766      9.73370        -0.003927      0.005713      0.002388
     -4.22424     -3.35542      7.84001        -0.007374      0.002267      0.006544
     -3.35180     -0.84677      7.87141        -0.004471      0.001136     -0.001336
     -1.77448      0.13591      9.79269        -0.009450      0.005087     -0.001313
     -1.75213      1.37034      2.43736        -0.014046      0.001168      0.012790
     -1.74100      1.14849      7.36253        -0.001595      0.000546     -0.003066
     -0.94937      1.81571      4.90154         0.022445     -0.010911      0.001236
     -0.81116      3.52047      6.92837        -0.008155     -0.000831      0.000587
     -0.74891     -1.32793      7.78452        -0.001743      0.004105      0.003915
     -0.52926     -1.03861     11.88709        -0.002861      0.004076     -0.005654
     -4.39520      2.03782      9.66849        -0.030754      0.094683      0.008975
      0.71122     -3.49570      7.68337        -0.012629     -0.003105      0.006654
      0.83366      5.58233      6.67657        -0.001541     -0.004062     -0.000708
      0.78807      1.14046      2.94304         0.000472      0.012882     -0.027612
      0.89252     -1.84877      9.81508         0.004835      0.005230     -0.002800
      0.88079      1.45217      6.84451         0.001847      0.007694      0.024583
      1.43890     -4.94521      9.80355         0.011687      0.001983      0.002328
      1.91804     -1.18279      7.47174        -0.003442     -0.005309     -0.010410
      1.84523     -0.36174      4.87193        -0.082576      0.004139     -0.002173
     -2.07805      1.07761     12.21235        -0.013025     -0.000082     -0.001330
     -5.86041     -1.31141      7.24028        -0.005992     -0.000509      0.001732
     -1.77141      5.90094      7.24579         0.004680      0.003030      0.008232
     -0.59082     -5.69267      8.20059        -0.004026     -0.009846      0.044795
      3.68422      0.91063      6.67423        -0.007847     -0.004525     -0.029473
      4.54212      3.40861      6.97425        -0.011132      0.000149     -0.006876
     -4.62099     -1.81354      8.16646        -0.009421      0.005055      0.002774
     -1.88268     -0.24134      8.20010        -0.008822      0.002541     -0.002131
     -1.87472     -0.30068     11.36552        -0.009543      0.001820     -0.003838
     -0.68148      5.05161      6.40017        -0.006419      0.003536      0.001451
     -0.58854      1.94743      6.49263         0.006593     -0.006969      0.003013
     -0.54522      1.96594      3.33141        -0.002762      0.000188     -0.005705
      0.72603     -1.93091      8.20521        -0.004858     -0.000084     -0.004245
      0.75896     -1.92865     11.42223        -0.006299      0.001623     -0.006637
      0.86544     -5.00330      8.29330        -0.007969     -0.001250      0.014458
      2.06135      0.25362      3.40373        -0.027847      0.009629     -0.003324
      4.91375      1.88278      6.47690        -0.007931     -0.000213     -0.004765
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60573809 eV

  ML energy  without entropy=     -320.60573809  ML energy(sigma->0) =     -320.60573809

      MLFF:  cpu time      0.0105: real time      0.0137
     LOOP+:  cpu time      0.0105: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.76059349 E(eV): -.32060574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1002  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60085   -13.02671   -14.59303     0.88738    -1.29745    -0.53141
  in kB     -27.08376   -25.94045   -29.05952     1.76706    -2.58366    -1.05821
  external pressure =      -27.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.36 kB
  Total+kin.   -27.084     -25.940     -29.060       1.767      -2.584      -1.058
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10729      0.25495      6.51264        -0.022948      0.002055     -0.001079
      0.38013     -4.03412      4.78040         0.023907      0.027593      0.006142
      1.32035     -3.00456      4.72671         0.128822     -0.077467     -0.012514
      0.84461     -1.99476      4.83814         0.075009      0.007060     -0.018227
     -2.13747      3.83934      8.64261         0.038275     -0.054436      0.000172
      2.01871     -3.09381      5.57749         0.023467     -0.035836      0.002406
     -5.04398     -1.68764      9.73371        -0.003933      0.005656      0.002399
     -4.22427     -3.35542      7.84003        -0.007388      0.002272      0.006515
     -3.35182     -0.84677      7.87140        -0.004486      0.001140     -0.001319
     -1.77452      0.13593      9.79269        -0.009456      0.005102     -0.001320
     -1.75218      1.37035      2.43740        -0.014077      0.001151      0.012825
     -1.74100      1.14850      7.36252        -0.001585      0.000522     -0.003098
     -0.94929      1.81567      4.90154         0.022470     -0.010859      0.001232
     -0.81118      3.52047      6.92838        -0.008201     -0.000837      0.000664
     -0.74892     -1.32792      7.78454        -0.001753      0.004093      0.003928
     -0.52927     -1.03860     11.88707        -0.002870      0.004079     -0.005663
     -4.39530      2.03813      9.66852        -0.030855      0.095015      0.009024
      0.71118     -3.49571      7.68339        -0.012633     -0.003109      0.006672
      0.83365      5.58231      6.67657        -0.001541     -0.004094     -0.000730
      0.78807      1.14050      2.94295         0.000469      0.012928     -0.027648
      0.89253     -1.84876      9.81507         0.004845      0.005237     -0.002801
      0.88080      1.45219      6.84459         0.001856      0.007738      0.024595
      1.43894     -4.94520      9.80356         0.011739      0.001993      0.002332
      1.91803     -1.18280      7.47170        -0.003452     -0.005291     -0.010403
      1.84496     -0.36172      4.87193        -0.082741      0.004167     -0.002201
     -2.07810      1.07761     12.21234        -0.013078     -0.000096     -0.001339
     -5.86043     -1.31141      7.24029        -0.006010     -0.000508      0.001746
     -1.77139      5.90095      7.24581         0.004702      0.003065      0.008236
     -0.59084     -5.69270      8.20074        -0.004047     -0.009843      0.044941
      3.68419      0.91061      6.67413        -0.007863     -0.004535     -0.029580
      4.54209      3.40861      6.97423        -0.011148      0.000142     -0.006888
     -4.62101     -1.81353      8.16647        -0.009443      0.005049      0.002779
     -1.88270     -0.24133      8.20010        -0.008843      0.002534     -0.002135
     -1.87474     -0.30067     11.36552        -0.009569      0.001806     -0.003859
     -0.68149      5.05161      6.40017        -0.006442      0.003509      0.001476
     -0.58853      1.94742      6.49264         0.006594     -0.006961      0.003003
     -0.54523      1.96594      3.33139        -0.002788      0.000217     -0.005730
      0.72602     -1.93091      8.20520        -0.004868     -0.000086     -0.004246
      0.75895     -1.92864     11.42222        -0.006314      0.001618     -0.006643
      0.86543     -5.00330      8.29332        -0.007981     -0.001247      0.014502
      2.06129      0.25364      3.40372        -0.027914      0.009687     -0.003375
      4.91373      1.88278      6.47689        -0.007928     -0.000221     -0.004788
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60615071 eV

  ML energy  without entropy=     -320.60615071  ML energy(sigma->0) =     -320.60615071

      MLFF:  cpu time      0.0104: real time      0.0140
     LOOP+:  cpu time      0.0104: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.76275970 E(eV): -.32060615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1003  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60217   -13.02833   -14.59391     0.88523    -1.29722    -0.53111
  in kB     -27.08639   -25.94368   -29.06127     1.76279    -2.58319    -1.05761
  external pressure =      -27.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.36 kB
  Total+kin.   -27.086     -25.944     -29.061       1.763      -2.583      -1.058
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10725      0.25496      6.51264        -0.023009      0.002073     -0.001044
      0.38024     -4.03400      4.78043         0.023936      0.027727      0.006151
      1.32093     -3.00491      4.72665         0.129145     -0.077725     -0.012561
      0.84595     -1.99463      4.83781         0.075242      0.007045     -0.018270
     -2.13678      3.83836      8.64261         0.038341     -0.054624      0.000176
      2.01913     -3.09445      5.57753         0.023512     -0.035972      0.002407
     -5.04399     -1.68762      9.73372        -0.003938      0.005599      0.002411
     -4.22429     -3.35541      7.84005        -0.007401      0.002277      0.006486
     -3.35183     -0.84676      7.87140        -0.004501      0.001145     -0.001303
     -1.77455      0.13595      9.79268        -0.009463      0.005116     -0.001328
     -1.75223      1.37035      2.43745        -0.014109      0.001134      0.012859
     -1.74101      1.14850      7.36251        -0.001576      0.000498     -0.003131
     -0.94922      1.81564      4.90155         0.022494     -0.010807      0.001229
     -0.81121      3.52047      6.92838        -0.008248     -0.000844      0.000740
     -0.74893     -1.32791      7.78455        -0.001763      0.004081      0.003941
     -0.52928     -1.03858     11.88705        -0.002880      0.004081     -0.005673
     -4.39540      2.03845      9.66855        -0.030956      0.095347      0.009073
      0.71114     -3.49572      7.68341        -0.012637     -0.003114      0.006689
      0.83365      5.58230      6.67657        -0.001542     -0.004126     -0.000751
      0.78807      1.14054      2.94285         0.000466      0.012975     -0.027685
      0.89255     -1.84874      9.81506         0.004855      0.005244     -0.002802
      0.88080      1.45222      6.84468         0.001864      0.007781      0.024606
      1.43898     -4.94519      9.80356         0.011792      0.002002      0.002336
      1.91802     -1.18282      7.47167        -0.003461     -0.005274     -0.010396
      1.84468     -0.36171      4.87192        -0.082905      0.004194     -0.002229
     -2.07814      1.07761     12.21234        -0.013131     -0.000109     -0.001348
     -5.86045     -1.31141      7.24030        -0.006028     -0.000507      0.001759
     -1.77138      5.90096      7.24584         0.004724      0.003100      0.008241
     -0.59085     -5.69273      8.20089        -0.004067     -0.009840      0.045087
      3.68417      0.91060      6.67403        -0.007879     -0.004545     -0.029687
      4.54205      3.40861      6.97421        -0.011165      0.000134     -0.006901
     -4.62103     -1.81352      8.16647        -0.009464      0.005043      0.002784
     -1.88272     -0.24133      8.20009        -0.008863      0.002528     -0.002139
     -1.87476     -0.30067     11.36551        -0.009595      0.001793     -0.003880
     -0.68150      5.05162      6.40017        -0.006465      0.003481      0.001501
     -0.58852      1.94741      6.49264         0.006594     -0.006953      0.002993
     -0.54523      1.96595      3.33138        -0.002814      0.000246     -0.005755
      0.72601     -1.93091      8.20520        -0.004878     -0.000087     -0.004247
      0.75894     -1.92864     11.42220        -0.006329      0.001614     -0.006649
      0.86541     -5.00331      8.29335        -0.007992     -0.001245      0.014546
      2.06124      0.25366      3.40372        -0.027980      0.009744     -0.003428
      4.91372      1.88278      6.47688        -0.007926     -0.000230     -0.004810
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60656407 eV

  ML energy  without entropy=     -320.60656407  ML energy(sigma->0) =     -320.60656407

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.76492378 E(eV): -.32060656E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1004  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60349   -13.02995   -14.59479     0.88309    -1.29699    -0.53080
  in kB     -27.08902   -25.94691   -29.06302     1.75852    -2.58273    -1.05700
  external pressure =      -27.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.37 kB
  Total+kin.   -27.089     -25.947     -29.063       1.758      -2.583      -1.057
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10720      0.25496      6.51264        -0.023070      0.002090     -0.001008
      0.38034     -4.03388      4.78046         0.023966      0.027861      0.006160
      1.32150     -3.00526      4.72659         0.129467     -0.077983     -0.012607
      0.84729     -1.99451      4.83748         0.075474      0.007029     -0.018314
     -2.13610      3.83739      8.64261         0.038406     -0.054812      0.000180
      2.01955     -3.09509      5.57757         0.023557     -0.036108      0.002407
     -5.04400     -1.68760      9.73372        -0.003944      0.005542      0.002423
     -4.22432     -3.35540      7.84007        -0.007415      0.002283      0.006457
     -3.35185     -0.84676      7.87140        -0.004517      0.001149     -0.001286
     -1.77458      0.13596      9.79268        -0.009470      0.005131     -0.001335
     -1.75228      1.37035      2.43749        -0.014141      0.001117      0.012894
     -1.74101      1.14850      7.36250        -0.001566      0.000474     -0.003163
     -0.94914      1.81560      4.90155         0.022519     -0.010755      0.001226
     -0.81124      3.52047      6.92838        -0.008294     -0.000850      0.000816
     -0.74893     -1.32789      7.78456        -0.001773      0.004069      0.003954
     -0.52929     -1.03857     11.88704        -0.002889      0.004083     -0.005682
     -4.39551      2.03877      9.66858        -0.031056      0.095678      0.009122
      0.71110     -3.49574      7.68343        -0.012641     -0.003118      0.006706
      0.83364      5.58229      6.67656        -0.001543     -0.004158     -0.000772
      0.78807      1.14059      2.94276         0.000464      0.013021     -0.027721
      0.89257     -1.84872      9.81505         0.004865      0.005251     -0.002802
      0.88081      1.45224      6.84476         0.001873      0.007824      0.024617
      1.43902     -4.94519      9.80357         0.011844      0.002011      0.002340
      1.91801     -1.18284      7.47163        -0.003471     -0.005256     -0.010389
      1.84440     -0.36169      4.87191        -0.083068      0.004221     -0.002255
     -2.07819      1.07761     12.21233        -0.013184     -0.000122     -0.001357
     -5.86047     -1.31142      7.24030        -0.006045     -0.000506      0.001772
     -1.77136      5.90097      7.24587         0.004746      0.003134      0.008245
     -0.59086     -5.69277      8.20104        -0.004088     -0.009837      0.045232
      3.68414      0.91058      6.67393        -0.007895     -0.004555     -0.029794
      4.54201      3.40861      6.97418        -0.011182      0.000127     -0.006913
     -4.62105     -1.81351      8.16648        -0.009486      0.005037      0.002790
     -1.88273     -0.24133      8.20009        -0.008882      0.002522     -0.002144
     -1.87478     -0.30067     11.36550        -0.009621      0.001780     -0.003902
     -0.68151      5.05163      6.40017        -0.006488      0.003453      0.001526
     -0.58850      1.94739      6.49265         0.006595     -0.006945      0.002983
     -0.54524      1.96595      3.33137        -0.002840      0.000276     -0.005780
      0.72600     -1.93091      8.20519        -0.004888     -0.000089     -0.004249
      0.75892     -1.92864     11.42219        -0.006343      0.001609     -0.006655
      0.86540     -5.00331      8.29338        -0.008004     -0.001242      0.014590
      2.06119      0.25368      3.40371        -0.028046      0.009802     -0.003481
      4.91370      1.88278      6.47687        -0.007924     -0.000238     -0.004833
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60697813 eV

  ML energy  without entropy=     -320.60697813  ML energy(sigma->0) =     -320.60697813

      MLFF:  cpu time      0.0136: real time      0.0138
     LOOP+:  cpu time      0.0136: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.76708552 E(eV): -.32060698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1005  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60481   -13.03157   -14.59567     0.88094    -1.29676    -0.53050
  in kB     -27.09164   -25.95014   -29.06477     1.75425    -2.58227    -1.05639
  external pressure =      -27.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.37 kB
  Total+kin.   -27.091     -25.950     -29.065       1.754      -2.582      -1.056
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10715      0.25496      6.51264        -0.023130      0.002107     -0.000973
      0.38045     -4.03376      4.78048         0.023995      0.027995      0.006169
      1.32208     -3.00560      4.72654         0.129788     -0.078241     -0.012653
      0.84863     -1.99438      4.83716         0.075705      0.007013     -0.018357
     -2.13542      3.83642      8.64262         0.038470     -0.054999      0.000184
      2.01997     -3.09573      5.57761         0.023602     -0.036243      0.002408
     -5.04402     -1.68759      9.73373        -0.003950      0.005485      0.002434
     -4.22434     -3.35539      7.84009        -0.007428      0.002288      0.006429
     -3.35186     -0.84676      7.87139        -0.004533      0.001153     -0.001269
     -1.77461      0.13598      9.79267        -0.009477      0.005146     -0.001341
     -1.75232      1.37036      2.43753        -0.014173      0.001100      0.012928
     -1.74102      1.14850      7.36249        -0.001557      0.000449     -0.003195
     -0.94907      1.81556      4.90156         0.022543     -0.010704      0.001223
     -0.81127      3.52046      6.92838        -0.008340     -0.000856      0.000892
     -0.74894     -1.32788      7.78458        -0.001783      0.004057      0.003967
     -0.52930     -1.03856     11.88702        -0.002899      0.004086     -0.005692
     -4.39561      2.03909      9.66861        -0.031156      0.096010      0.009171
      0.71105     -3.49575      7.68346        -0.012645     -0.003123      0.006724
      0.83364      5.58227      6.67656        -0.001543     -0.004190     -0.000793
      0.78807      1.14063      2.94267         0.000461      0.013068     -0.027757
      0.89258     -1.84870      9.81504         0.004876      0.005258     -0.002803
      0.88082      1.45227      6.84484         0.001881      0.007867      0.024628
      1.43906     -4.94518      9.80358         0.011895      0.002020      0.002344
      1.91800     -1.18286      7.47160        -0.003481     -0.005238     -0.010382
      1.84412     -0.36168      4.87190        -0.083230      0.004247     -0.002281
     -2.07823      1.07761     12.21233        -0.013237     -0.000136     -0.001367
     -5.86049     -1.31142      7.24031        -0.006063     -0.000505      0.001786
     -1.77134      5.90098      7.24590         0.004767      0.003169      0.008249
     -0.59088     -5.69280      8.20119        -0.004108     -0.009834      0.045377
      3.68411      0.91057      6.67383        -0.007911     -0.004565     -0.029900
      4.54197      3.40861      6.97416        -0.011199      0.000120     -0.006926
     -4.62106     -1.81350      8.16648        -0.009508      0.005032      0.002795
     -1.88275     -0.24132      8.20008        -0.008901      0.002515     -0.002150
     -1.87480     -0.30066     11.36550        -0.009646      0.001767     -0.003923
     -0.68153      5.05163      6.40018        -0.006511      0.003426      0.001552
     -0.58849      1.94738      6.49266         0.006595     -0.006937      0.002973
     -0.54524      1.96595      3.33136        -0.002866      0.000305     -0.005804
      0.72599     -1.93091      8.20518        -0.004898     -0.000090     -0.004250
      0.75891     -1.92863     11.42218        -0.006358      0.001604     -0.006661
      0.86538     -5.00331      8.29341        -0.008015     -0.001240      0.014634
      2.06113      0.25370      3.40370        -0.028112      0.009860     -0.003534
      4.91369      1.88278      6.47686        -0.007922     -0.000246     -0.004855
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60739293 eV

  ML energy  without entropy=     -320.60739293  ML energy(sigma->0) =     -320.60739293

      MLFF:  cpu time      0.0150: real time      0.0153
     LOOP+:  cpu time      0.0150: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.76924516 E(eV): -.32060739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1006  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60613   -13.03320   -14.59654     0.87880    -1.29653    -0.53019
  in kB     -27.09427   -25.95338   -29.06651     1.74998    -2.58181    -1.05578
  external pressure =      -27.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.37 kB
  Total+kin.   -27.094     -25.953     -29.067       1.750      -2.582      -1.056
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10711      0.25497      6.51263        -0.023191      0.002124     -0.000938
      0.38056     -4.03363      4.78051         0.024026      0.028128      0.006177
      1.32265     -3.00595      4.72648         0.130109     -0.078498     -0.012698
      0.84997     -1.99426      4.83683         0.075936      0.006996     -0.018399
     -2.13474      3.83545      8.64262         0.038534     -0.055185      0.000188
      2.02039     -3.09637      5.57766         0.023647     -0.036379      0.002409
     -5.04403     -1.68757      9.73374        -0.003956      0.005428      0.002446
     -4.22437     -3.35539      7.84012        -0.007442      0.002294      0.006400
     -3.35188     -0.84675      7.87139        -0.004549      0.001158     -0.001253
     -1.77464      0.13600      9.79267        -0.009483      0.005160     -0.001348
     -1.75237      1.37036      2.43758        -0.014204      0.001083      0.012962
     -1.74102      1.14850      7.36248        -0.001547      0.000425     -0.003227
     -0.94899      1.81553      4.90156         0.022568     -0.010652      0.001220
     -0.81129      3.52046      6.92839        -0.008385     -0.000863      0.000968
     -0.74894     -1.32787      7.78459        -0.001794      0.004045      0.003980
     -0.52931     -1.03854     11.88700        -0.002908      0.004088     -0.005702
     -4.39571      2.03941      9.66864        -0.031256      0.096342      0.009219
      0.71101     -3.49576      7.68348        -0.012649     -0.003127      0.006741
      0.83363      5.58226      6.67656        -0.001544     -0.004221     -0.000814
      0.78807      1.14067      2.94258         0.000458      0.013114     -0.027793
      0.89260     -1.84869      9.81503         0.004886      0.005265     -0.002804
      0.88082      1.45230      6.84492         0.001889      0.007910      0.024640
      1.43910     -4.94517      9.80359         0.011947      0.002030      0.002348
      1.91798     -1.18287      7.47156        -0.003490     -0.005220     -0.010374
      1.84385     -0.36167      4.87190        -0.083392      0.004273     -0.002306
     -2.07827      1.07761     12.21232        -0.013290     -0.000149     -0.001376
     -5.86051     -1.31142      7.24031        -0.006081     -0.000504      0.001799
     -1.77133      5.90099      7.24592         0.004789      0.003203      0.008252
     -0.59089     -5.69283      8.20134        -0.004129     -0.009831      0.045521
      3.68409      0.91055      6.67373        -0.007928     -0.004575     -0.030006
      4.54194      3.40861      6.97414        -0.011215      0.000113     -0.006938
     -4.62108     -1.81349      8.16649        -0.009529      0.005026      0.002801
     -1.88277     -0.24132      8.20008        -0.008918      0.002509     -0.002156
     -1.87481     -0.30066     11.36549        -0.009672      0.001754     -0.003944
     -0.68154      5.05164      6.40018        -0.006534      0.003398      0.001577
     -0.58848      1.94737      6.49266         0.006595     -0.006929      0.002963
     -0.54525      1.96595      3.33135        -0.002892      0.000335     -0.005829
      0.72598     -1.93091      8.20517        -0.004908     -0.000092     -0.004251
      0.75890     -1.92863     11.42216        -0.006373      0.001600     -0.006666
      0.86537     -5.00331      8.29343        -0.008027     -0.001238      0.014678
      2.06108      0.25371      3.40370        -0.028178      0.009917     -0.003588
      4.91367      1.88278      6.47686        -0.007920     -0.000255     -0.004877
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60780842 eV

  ML energy  without entropy=     -320.60780842  ML energy(sigma->0) =     -320.60780842

      MLFF:  cpu time      0.0129: real time      0.0132
     LOOP+:  cpu time      0.0129: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.77140250 E(eV): -.32060781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1007  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60745   -13.03482   -14.59742     0.87666    -1.29629    -0.52988
  in kB     -27.09690   -25.95661   -29.06826     1.74571    -2.58135    -1.05517
  external pressure =      -27.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.37 kB
  Total+kin.   -27.097     -25.957     -29.068       1.746      -2.581      -1.055
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10706      0.25497      6.51263        -0.023251      0.002140     -0.000903
      0.38066     -4.03351      4.78054         0.024057      0.028262      0.006185
      1.32322     -3.00629      4.72643         0.130429     -0.078755     -0.012744
      0.85130     -1.99413      4.83651         0.076165      0.006979     -0.018442
     -2.13406      3.83448      8.64262         0.038598     -0.055371      0.000192
      2.02080     -3.09701      5.57770         0.023692     -0.036513      0.002410
     -5.04404     -1.68755      9.73375        -0.003961      0.005371      0.002457
     -4.22439     -3.35538      7.84014        -0.007455      0.002299      0.006371
     -3.35189     -0.84675      7.87138        -0.004565      0.001162     -0.001236
     -1.77467      0.13602      9.79267        -0.009490      0.005175     -0.001355
     -1.75242      1.37036      2.43762        -0.014236      0.001065      0.012996
     -1.74103      1.14850      7.36247        -0.001538      0.000401     -0.003259
     -0.94892      1.81549      4.90156         0.022592     -0.010600      0.001216
     -0.81132      3.52046      6.92839        -0.008430     -0.000869      0.001044
     -0.74895     -1.32785      7.78460        -0.001805      0.004034      0.003993
     -0.52932     -1.03853     11.88698        -0.002917      0.004091     -0.005711
     -4.39582      2.03972      9.66867        -0.031355      0.096673      0.009267
      0.71097     -3.49577      7.68350        -0.012653     -0.003132      0.006759
      0.83362      5.58224      6.67656        -0.001544     -0.004253     -0.000835
      0.78808      1.14072      2.94249         0.000455      0.013161     -0.027829
      0.89261     -1.84867      9.81502         0.004896      0.005272     -0.002804
      0.88083      1.45232      6.84500         0.001897      0.007952      0.024651
      1.43914     -4.94517      9.80359         0.011999      0.002038      0.002352
      1.91797     -1.18289      7.47153        -0.003499     -0.005202     -0.010366
      1.84357     -0.36165      4.87189        -0.083552      0.004299     -0.002330
     -2.07832      1.07761     12.21232        -0.013343     -0.000162     -0.001385
     -5.86053     -1.31142      7.24032        -0.006098     -0.000503      0.001812
     -1.77131      5.90100      7.24595         0.004810      0.003237      0.008256
     -0.59090     -5.69286      8.20149        -0.004149     -0.009828      0.045665
      3.68406      0.91054      6.67363        -0.007944     -0.004585     -0.030112
      4.54190      3.40861      6.97411        -0.011232      0.000106     -0.006950
     -4.62110     -1.81348      8.16649        -0.009551      0.005021      0.002806
     -1.88278     -0.24131      8.20008        -0.008935      0.002503     -0.002163
     -1.87483     -0.30066     11.36548        -0.009699      0.001741     -0.003965
     -0.68155      5.05165      6.40018        -0.006558      0.003370      0.001602
     -0.58847      1.94735      6.49267         0.006595     -0.006921      0.002952
     -0.54525      1.96595      3.33134        -0.002918      0.000365     -0.005854
      0.72597     -1.93091      8.20516        -0.004919     -0.000093     -0.004252
      0.75889     -1.92863     11.42215        -0.006387      0.001595     -0.006672
      0.86535     -5.00332      8.29346        -0.008039     -0.001236      0.014721
      2.06103      0.25373      3.40369        -0.028244      0.009975     -0.003642
      4.91366      1.88278      6.47685        -0.007917     -0.000263     -0.004899
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60822465 eV

  ML energy  without entropy=     -320.60822465  ML energy(sigma->0) =     -320.60822465

      MLFF:  cpu time      0.0108: real time      0.0128
     LOOP+:  cpu time      0.0108: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.77355776 E(eV): -.32060822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1008  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60877   -13.03644   -14.59829     0.87452    -1.29606    -0.52957
  in kB     -27.09953   -25.95984   -29.07000     1.74145    -2.58089    -1.05455
  external pressure =      -27.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.38 kB
  Total+kin.   -27.099     -25.960     -29.070       1.741      -2.581      -1.055
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10702      0.25498      6.51263        -0.023311      0.002156     -0.000868
      0.38077     -4.03339      4.78056         0.024088      0.028394      0.006193
      1.32379     -3.00664      4.72637         0.130748     -0.079012     -0.012788
      0.85264     -1.99401      4.83619         0.076394      0.006961     -0.018483
     -2.13338      3.83351      8.64263         0.038661     -0.055555      0.000196
      2.02122     -3.09765      5.57774         0.023736     -0.036648      0.002411
     -5.04406     -1.68753      9.73376        -0.003967      0.005314      0.002469
     -4.22442     -3.35537      7.84016        -0.007469      0.002304      0.006342
     -3.35191     -0.84675      7.87138        -0.004580      0.001166     -0.001219
     -1.77471      0.13603      9.79266        -0.009497      0.005190     -0.001361
     -1.75246      1.37037      2.43766        -0.014267      0.001048      0.013030
     -1.74103      1.14851      7.36246        -0.001529      0.000377     -0.003291
     -0.94884      1.81546      4.90157         0.022616     -0.010548      0.001213
     -0.81135      3.52045      6.92839        -0.008475     -0.000876      0.001119
     -0.74895     -1.32784      7.78462        -0.001815      0.004022      0.004007
     -0.52933     -1.03852     11.88696        -0.002927      0.004093     -0.005721
     -4.39592      2.04004      9.66870        -0.031453      0.097005      0.009315
      0.71093     -3.49578      7.68352        -0.012657     -0.003136      0.006776
      0.83362      5.58223      6.67655        -0.001545     -0.004285     -0.000856
      0.78808      1.14076      2.94239         0.000452      0.013207     -0.027865
      0.89263     -1.84865      9.81501         0.004907      0.005279     -0.002805
      0.88084      1.45235      6.84509         0.001906      0.007995      0.024663
      1.43918     -4.94516      9.80360         0.012050      0.002047      0.002355
      1.91796     -1.18291      7.47149        -0.003509     -0.005185     -0.010358
      1.84330     -0.36164      4.87188        -0.083712      0.004324     -0.002354
     -2.07836      1.07760     12.21231        -0.013395     -0.000175     -0.001394
     -5.86055     -1.31142      7.24033        -0.006116     -0.000502      0.001826
     -1.77130      5.90101      7.24598         0.004831      0.003272      0.008259
     -0.59092     -5.69290      8.20164        -0.004170     -0.009824      0.045808
      3.68404      0.91052      6.67354        -0.007960     -0.004595     -0.030217
      4.54186      3.40861      6.97409        -0.011248      0.000098     -0.006963
     -4.62112     -1.81347      8.16650        -0.009573      0.005015      0.002812
     -1.88280     -0.24131      8.20007        -0.008952      0.002497     -0.002171
     -1.87485     -0.30065     11.36547        -0.009725      0.001728     -0.003986
     -0.68156      5.05165      6.40019        -0.006581      0.003343      0.001628
     -0.58845      1.94734      6.49267         0.006595     -0.006912      0.002942
     -0.54526      1.96595      3.33133        -0.002944      0.000394     -0.005879
      0.72596     -1.93091      8.20516        -0.004929     -0.000095     -0.004253
      0.75888     -1.92863     11.42214        -0.006402      0.001591     -0.006678
      0.86534     -5.00332      8.29349        -0.008052     -0.001234      0.014765
      2.06098      0.25375      3.40368        -0.028309      0.010032     -0.003696
      4.91364      1.88278      6.47684        -0.007915     -0.000272     -0.004921
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60864157 eV

  ML energy  without entropy=     -320.60864157  ML energy(sigma->0) =     -320.60864157

      MLFF:  cpu time      0.0116: real time      0.0120
     LOOP+:  cpu time      0.0116: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.77571076 E(eV): -.32060864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1009  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61009   -13.03807   -14.59916     0.87237    -1.29583    -0.52926
  in kB     -27.10216   -25.96307   -29.07173     1.73718    -2.58042    -1.05394
  external pressure =      -27.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.38 kB
  Total+kin.   -27.102     -25.963     -29.072       1.737      -2.580      -1.054
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10697      0.25498      6.51263        -0.023371      0.002172     -0.000833
      0.38087     -4.03326      4.78059         0.024120      0.028527      0.006201
      1.32436     -3.00698      4.72632         0.131067     -0.079268     -0.012833
      0.85397     -1.99389      4.83586         0.076622      0.006943     -0.018525
     -2.13270      3.83254      8.64263         0.038724     -0.055740      0.000201
      2.02163     -3.09829      5.57778         0.023780     -0.036783      0.002412
     -5.04407     -1.68751      9.73377        -0.003973      0.005257      0.002481
     -4.22444     -3.35536      7.84018        -0.007482      0.002310      0.006313
     -3.35192     -0.84674      7.87138        -0.004596      0.001170     -0.001203
     -1.77474      0.13605      9.79266        -0.009503      0.005205     -0.001368
     -1.75251      1.37037      2.43770        -0.014298      0.001031      0.013065
     -1.74104      1.14851      7.36245        -0.001520      0.000353     -0.003322
     -0.94877      1.81542      4.90157         0.022640     -0.010496      0.001210
     -0.81138      3.52045      6.92839        -0.008520     -0.000882      0.001194
     -0.74896     -1.32783      7.78463        -0.001826      0.004011      0.004020
     -0.52934     -1.03850     11.88694        -0.002936      0.004095     -0.005731
     -4.39602      2.04036      9.66874        -0.031551      0.097336      0.009362
      0.71089     -3.49579      7.68355        -0.012661     -0.003141      0.006793
      0.83361      5.58222      6.67655        -0.001546     -0.004316     -0.000878
      0.78808      1.14080      2.94230         0.000450      0.013254     -0.027901
      0.89265     -1.84863      9.81500         0.004917      0.005285     -0.002806
      0.88084      1.45237      6.84517         0.001914      0.008037      0.024674
      1.43922     -4.94515      9.80361         0.012102      0.002056      0.002359
      1.91795     -1.18293      7.47146        -0.003518     -0.005167     -0.010350
      1.84302     -0.36162      4.87187        -0.083870      0.004349     -0.002378
     -2.07840      1.07760     12.21231        -0.013448     -0.000187     -0.001404
     -5.86057     -1.31142      7.24033        -0.006134     -0.000500      0.001839
     -1.77128      5.90102      7.24601         0.004852      0.003306      0.008263
     -0.59093     -5.69293      8.20179        -0.004190     -0.009821      0.045950
      3.68401      0.91051      6.67344        -0.007976     -0.004605     -0.030322
      4.54183      3.40861      6.97407        -0.011265      0.000091     -0.006975
     -4.62114     -1.81346      8.16650        -0.009595      0.005009      0.002817
     -1.88282     -0.24130      8.20007        -0.008968      0.002491     -0.002179
     -1.87487     -0.30065     11.36547        -0.009751      0.001715     -0.004007
     -0.68157      5.05166      6.40019        -0.006604      0.003315      0.001653
     -0.58844      1.94733      6.49268         0.006595     -0.006904      0.002932
     -0.54527      1.96595      3.33132        -0.002970      0.000424     -0.005904
      0.72595     -1.93091      8.20515        -0.004939     -0.000096     -0.004255
      0.75886     -1.92862     11.42213        -0.006417      0.001586     -0.006684
      0.86532     -5.00332      8.29352        -0.008064     -0.001232      0.014808
      2.06092      0.25377      3.40368        -0.028375      0.010089     -0.003750
      4.91363      1.88278      6.47683        -0.007914     -0.000281     -0.004943
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60905922 eV

  ML energy  without entropy=     -320.60905922  ML energy(sigma->0) =     -320.60905922

      MLFF:  cpu time      0.0115: real time      0.0123
     LOOP+:  cpu time      0.0115: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.77786170 E(eV): -.32060906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1010  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61141   -13.03969   -14.60004     0.87023    -1.29560    -0.52895
  in kB     -27.10479   -25.96631   -29.07348     1.73292    -2.57997    -1.05331
  external pressure =      -27.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.38 kB
  Total+kin.   -27.105     -25.966     -29.073       1.733      -2.580      -1.053
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10693      0.25498      6.51263        -0.023431      0.002188     -0.000798
      0.38098     -4.03314      4.78062         0.024152      0.028659      0.006209
      1.32493     -3.00732      4.72626         0.131386     -0.079524     -0.012878
      0.85531     -1.99377      4.83554         0.076849      0.006924     -0.018566
     -2.13203      3.83157      8.64263         0.038786     -0.055923      0.000205
      2.02205     -3.09892      5.57783         0.023824     -0.036917      0.002413
     -5.04408     -1.68750      9.73377        -0.003979      0.005201      0.002492
     -4.22447     -3.35535      7.84020        -0.007496      0.002315      0.006284
     -3.35194     -0.84674      7.87137        -0.004612      0.001175     -0.001186
     -1.77477      0.13607      9.79265        -0.009510      0.005220     -0.001374
     -1.75256      1.37038      2.43775        -0.014330      0.001014      0.013099
     -1.74104      1.14851      7.36244        -0.001511      0.000329     -0.003354
     -0.94870      1.81539      4.90158         0.022664     -0.010444      0.001206
     -0.81140      3.52045      6.92840        -0.008564     -0.000889      0.001270
     -0.74897     -1.32781      7.78464        -0.001837      0.003999      0.004033
     -0.52935     -1.03849     11.88692        -0.002946      0.004098     -0.005740
     -4.39613      2.04068      9.66877        -0.031648      0.097667      0.009410
      0.71085     -3.49580      7.68357        -0.012664     -0.003145      0.006811
      0.83361      5.58220      6.67655        -0.001547     -0.004348     -0.000899
      0.78808      1.14085      2.94221         0.000447      0.013301     -0.027936
      0.89266     -1.84862      9.81499         0.004927      0.005292     -0.002806
      0.88085      1.45240      6.84525         0.001922      0.008079      0.024686
      1.43926     -4.94515      9.80362         0.012153      0.002065      0.002363
      1.91794     -1.18294      7.47143        -0.003527     -0.005150     -0.010341
      1.84275     -0.36161      4.87187        -0.084028      0.004374     -0.002402
     -2.07845      1.07760     12.21231        -0.013500     -0.000200     -0.001413
     -5.86059     -1.31143      7.24034        -0.006152     -0.000499      0.001852
     -1.77127      5.90103      7.24603         0.004872      0.003340      0.008266
     -0.59095     -5.69296      8.20194        -0.004211     -0.009818      0.046092
      3.68398      0.91049      6.67334        -0.007992     -0.004615     -0.030427
      4.54179      3.40861      6.97405        -0.011281      0.000084     -0.006987
     -4.62115     -1.81345      8.16651        -0.009617      0.005004      0.002823
     -1.88283     -0.24130      8.20006        -0.008984      0.002485     -0.002187
     -1.87489     -0.30065     11.36546        -0.009777      0.001702     -0.004027
     -0.68159      5.05167      6.40019        -0.006627      0.003288      0.001678
     -0.58843      1.94732      6.49268         0.006595     -0.006896      0.002922
     -0.54527      1.96595      3.33131        -0.002997      0.000454     -0.005929
      0.72594     -1.93091      8.20514        -0.004950     -0.000098     -0.004256
      0.75885     -1.92862     11.42211        -0.006432      0.001582     -0.006690
      0.86531     -5.00332      8.29354        -0.008076     -0.001230      0.014851
      2.06087      0.25379      3.40367        -0.028440      0.010146     -0.003803
      4.91361      1.88278      6.47682        -0.007912     -0.000289     -0.004965
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60947756 eV

  ML energy  without entropy=     -320.60947756  ML energy(sigma->0) =     -320.60947756

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.78001042 E(eV): -.32060948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1011  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61273   -13.04132   -14.60091     0.86809    -1.29537    -0.52864
  in kB     -27.10742   -25.96955   -29.07521     1.72865    -2.57951    -1.05270
  external pressure =      -27.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.38 kB
  Total+kin.   -27.107     -25.969     -29.075       1.729      -2.580      -1.053
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10688      0.25499      6.51263        -0.023491      0.002203     -0.000762
      0.38108     -4.03301      4.78065         0.024185      0.028791      0.006216
      1.32550     -3.00767      4.72620         0.131703     -0.079778     -0.012922
      0.85664     -1.99365      4.83522         0.077076      0.006905     -0.018607
     -2.13136      3.83060      8.64264         0.038848     -0.056106      0.000210
      2.02246     -3.09956      5.57787         0.023868     -0.037051      0.002414
     -5.04410     -1.68748      9.73378        -0.003984      0.005144      0.002504
     -4.22449     -3.35535      7.84022        -0.007510      0.002321      0.006255
     -3.35195     -0.84673      7.87137        -0.004628      0.001179     -0.001170
     -1.77480      0.13608      9.79265        -0.009517      0.005235     -0.001381
     -1.75260      1.37038      2.43779        -0.014361      0.000996      0.013133
     -1.74105      1.14851      7.36243        -0.001502      0.000305     -0.003386
     -0.94862      1.81535      4.90158         0.022687     -0.010392      0.001203
     -0.81143      3.52045      6.92840        -0.008608     -0.000895      0.001345
     -0.74897     -1.32780      7.78465        -0.001848      0.003988      0.004047
     -0.52936     -1.03848     11.88690        -0.002955      0.004100     -0.005750
     -4.39623      2.04099      9.66880        -0.031745      0.097998      0.009457
      0.71080     -3.49581      7.68359        -0.012668     -0.003149      0.006828
      0.83360      5.58219      6.67655        -0.001548     -0.004379     -0.000920
      0.78808      1.14089      2.94212         0.000444      0.013347     -0.027971
      0.89268     -1.84860      9.81498         0.004937      0.005299     -0.002807
      0.88085      1.45243      6.84533         0.001930      0.008121      0.024697
      1.43930     -4.94514      9.80363         0.012204      0.002073      0.002367
      1.91793     -1.18296      7.47139        -0.003536     -0.005132     -0.010332
      1.84248     -0.36160      4.87186        -0.084185      0.004398     -0.002425
     -2.07849      1.07760     12.21230        -0.013553     -0.000213     -0.001422
     -5.86061     -1.31143      7.24034        -0.006169     -0.000497      0.001866
     -1.77125      5.90104      7.24606         0.004893      0.003374      0.008269
     -0.59096     -5.69299      8.20209        -0.004231     -0.009815      0.046234
      3.68396      0.91048      6.67324        -0.008009     -0.004625     -0.030531
      4.54175      3.40861      6.97402        -0.011297      0.000077     -0.007000
     -4.62117     -1.81344      8.16651        -0.009639      0.004999      0.002829
     -1.88285     -0.24129      8.20006        -0.009000      0.002480     -0.002195
     -1.87490     -0.30064     11.36545        -0.009803      0.001689     -0.004048
     -0.68160      5.05167      6.40020        -0.006651      0.003260      0.001703
     -0.58842      1.94730      6.49269         0.006595     -0.006887      0.002912
     -0.54528      1.96595      3.33130        -0.003023      0.000484     -0.005954
      0.72593     -1.93091      8.20513        -0.004960     -0.000100     -0.004257
      0.75884     -1.92862     11.42210        -0.006446      0.001577     -0.006695
      0.86529     -5.00333      8.29357        -0.008089     -0.001229      0.014895
      2.06082      0.25381      3.40366        -0.028506      0.010202     -0.003857
      4.91360      1.88277      6.47681        -0.007910     -0.000298     -0.004987
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.60989662 eV

  ML energy  without entropy=     -320.60989662  ML energy(sigma->0) =     -320.60989662

      MLFF:  cpu time      0.0099: real time      0.0165
     LOOP+:  cpu time      0.0099: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.78215712 E(eV): -.32060990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1012  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61405   -13.04294   -14.60178     0.86595    -1.29514    -0.52833
  in kB     -27.11005   -25.97278   -29.07695     1.72439    -2.57904    -1.05207
  external pressure =      -27.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.39 kB
  Total+kin.   -27.110     -25.973     -29.077       1.724      -2.579      -1.052
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10684      0.25499      6.51262        -0.023550      0.002219     -0.000727
      0.38119     -4.03289      4.78067         0.024219      0.028923      0.006223
      1.32607     -3.00801      4.72615         0.132019     -0.080033     -0.012965
      0.85797     -1.99353      4.83490         0.077301      0.006886     -0.018647
     -2.13069      3.82964      8.64264         0.038909     -0.056288      0.000214
      2.02287     -3.10020      5.57791         0.023912     -0.037184      0.002415
     -5.04411     -1.68746      9.73379        -0.003990      0.005087      0.002515
     -4.22451     -3.35534      7.84024        -0.007524      0.002326      0.006226
     -3.35197     -0.84673      7.87136        -0.004644      0.001184     -0.001153
     -1.77483      0.13610      9.79264        -0.009523      0.005250     -0.001388
     -1.75265      1.37038      2.43783        -0.014392      0.000979      0.013166
     -1.74105      1.14851      7.36242        -0.001493      0.000281     -0.003418
     -0.94855      1.81532      4.90158         0.022711     -0.010340      0.001200
     -0.81146      3.52044      6.92841        -0.008652     -0.000902      0.001420
     -0.74898     -1.32779      7.78467        -0.001858      0.003976      0.004060
     -0.52937     -1.03846     11.88688        -0.002965      0.004102     -0.005759
     -4.39633      2.04131      9.66883        -0.031841      0.098330      0.009504
      0.71076     -3.49582      7.68361        -0.012672     -0.003154      0.006846
      0.83360      5.58217      6.67654        -0.001549     -0.004410     -0.000941
      0.78808      1.14093      2.94203         0.000441      0.013393     -0.028006
      0.89269     -1.84858      9.81497         0.004948      0.005306     -0.002808
      0.88086      1.45245      6.84541         0.001937      0.008163      0.024709
      1.43934     -4.94513      9.80363         0.012255      0.002082      0.002371
      1.91792     -1.18298      7.47136        -0.003545     -0.005115     -0.010323
      1.84220     -0.36158      4.87185        -0.084340      0.004422     -0.002449
     -2.07854      1.07760     12.21230        -0.013605     -0.000225     -0.001432
     -5.86063     -1.31143      7.24035        -0.006187     -0.000496      0.001879
     -1.77123      5.90105      7.24609         0.004913      0.003408      0.008272
     -0.59097     -5.69302      8.20224        -0.004252     -0.009811      0.046374
      3.68393      0.91046      6.67314        -0.008025     -0.004634     -0.030635
      4.54172      3.40861      6.97400        -0.011314      0.000070     -0.007012
     -4.62119     -1.81343      8.16652        -0.009661      0.004993      0.002834
     -1.88287     -0.24129      8.20006        -0.009015      0.002474     -0.002204
     -1.87492     -0.30064     11.36544        -0.009829      0.001676     -0.004069
     -0.68161      5.05168      6.40020        -0.006674      0.003232      0.001728
     -0.58840      1.94729      6.49269         0.006595     -0.006879      0.002902
     -0.54528      1.96595      3.33128        -0.003049      0.000514     -0.005979
      0.72593     -1.93091      8.20512        -0.004971     -0.000101     -0.004258
      0.75883     -1.92861     11.42209        -0.006461      0.001573     -0.006701
      0.86528     -5.00333      8.29360        -0.008101     -0.001227      0.014938
      2.06076      0.25383      3.40366        -0.028571      0.010258     -0.003911
      4.91358      1.88277      6.47680        -0.007908     -0.000307     -0.005009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61031637 eV

  ML energy  without entropy=     -320.61031637  ML energy(sigma->0) =     -320.61031637

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.78430163 E(eV): -.32061032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1013  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61537   -13.04457   -14.60265     0.86381    -1.29490    -0.52802
  in kB     -27.11268   -25.97602   -29.07868     1.72012    -2.57858    -1.05145
  external pressure =      -27.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.39 kB
  Total+kin.   -27.113     -25.976     -29.079       1.720      -2.579      -1.051
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10679      0.25500      6.51262        -0.023609      0.002234     -0.000692
      0.38129     -4.03277      4.78070         0.024253      0.029055      0.006230
      1.32664     -3.00836      4.72609         0.132335     -0.080287     -0.013008
      0.85930     -1.99341      4.83458         0.077525      0.006866     -0.018687
     -2.13002      3.82867      8.64265         0.038970     -0.056470      0.000219
      2.02328     -3.10084      5.57795         0.023955     -0.037317      0.002416
     -5.04412     -1.68745      9.73380        -0.003996      0.005030      0.002527
     -4.22454     -3.35533      7.84026        -0.007537      0.002332      0.006197
     -3.35198     -0.84673      7.87136        -0.004659      0.001188     -0.001136
     -1.77486      0.13612      9.79264        -0.009530      0.005265     -0.001394
     -1.75270      1.37039      2.43787        -0.014423      0.000962      0.013200
     -1.74106      1.14851      7.36241        -0.001485      0.000258     -0.003450
     -0.94848      1.81529      4.90159         0.022734     -0.010288      0.001196
     -0.81149      3.52044      6.92841        -0.008695     -0.000908      0.001494
     -0.74898     -1.32777      7.78468        -0.001869      0.003965      0.004074
     -0.52938     -1.03845     11.88687        -0.002974      0.004104     -0.005769
     -4.39643      2.04163      9.66886        -0.031936      0.098661      0.009550
      0.71072     -3.49583      7.68363        -0.012676     -0.003158      0.006863
      0.83359      5.58216      6.67654        -0.001550     -0.004441     -0.000962
      0.78808      1.14098      2.94194         0.000439      0.013440     -0.028042
      0.89271     -1.84857      9.81497         0.004958      0.005313     -0.002809
      0.88087      1.45248      6.84549         0.001945      0.008204      0.024720
      1.43937     -4.94513      9.80364         0.012306      0.002090      0.002374
      1.91790     -1.18299      7.47133        -0.003553     -0.005097     -0.010314
      1.84193     -0.36157      4.87184        -0.084495      0.004446     -0.002472
     -2.07858      1.07760     12.21229        -0.013658     -0.000238     -0.001441
     -5.86065     -1.31143      7.24036        -0.006205     -0.000495      0.001892
     -1.77122      5.90107      7.24611         0.004933      0.003442      0.008275
     -0.59099     -5.69306      8.20239        -0.004273     -0.009808      0.046515
      3.68391      0.91045      6.67304        -0.008041     -0.004644     -0.030739
      4.54168      3.40861      6.97398        -0.011330      0.000063     -0.007024
     -4.62121     -1.81342      8.16652        -0.009683      0.004988      0.002840
     -1.88288     -0.24128      8.20005        -0.009030      0.002468     -0.002213
     -1.87494     -0.30064     11.36544        -0.009855      0.001664     -0.004089
     -0.68162      5.05168      6.40020        -0.006697      0.003205      0.001754
     -0.58839      1.94728      6.49270         0.006595     -0.006870      0.002891
     -0.54529      1.96595      3.33127        -0.003075      0.000544     -0.006004
      0.72592     -1.93091      8.20512        -0.004981     -0.000103     -0.004260
      0.75882     -1.92861     11.42208        -0.006476      0.001568     -0.006707
      0.86526     -5.00333      8.29363        -0.008114     -0.001225      0.014981
      2.06071      0.25384      3.40365        -0.028636      0.010314     -0.003964
      4.91357      1.88277      6.47679        -0.007907     -0.000316     -0.005031
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61073684 eV

  ML energy  without entropy=     -320.61073684  ML energy(sigma->0) =     -320.61073684

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.78644414 E(eV): -.32061074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1014  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61669   -13.04619   -14.60352     0.86166    -1.29467    -0.52770
  in kB     -27.11531   -25.97926   -29.08040     1.71586    -2.57812    -1.05083
  external pressure =      -27.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.39 kB
  Total+kin.   -27.115     -25.979     -29.080       1.716      -2.578      -1.051
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10675      0.25500      6.51262        -0.023669      0.002248     -0.000656
      0.38140     -4.03264      4.78073         0.024287      0.029186      0.006237
      1.32720     -3.00870      4.72604         0.132650     -0.080540     -0.013050
      0.86062     -1.99329      4.83426         0.077749      0.006845     -0.018726
     -2.12935      3.82770      8.64265         0.039031     -0.056650      0.000224
      2.02369     -3.10148      5.57799         0.023999     -0.037450      0.002417
     -5.04413     -1.68743      9.73381        -0.004002      0.004973      0.002538
     -4.22456     -3.35532      7.84028        -0.007551      0.002337      0.006168
     -3.35200     -0.84672      7.87136        -0.004675      0.001192     -0.001120
     -1.77489      0.13613      9.79263        -0.009537      0.005280     -0.001401
     -1.75274      1.37039      2.43792        -0.014455      0.000944      0.013234
     -1.74106      1.14851      7.36240        -0.001476      0.000234     -0.003482
     -0.94840      1.81525      4.90159         0.022758     -0.010236      0.001193
     -0.81152      3.52044      6.92842        -0.008738     -0.000915      0.001569
     -0.74899     -1.32776      7.78469        -0.001880      0.003953      0.004087
     -0.52939     -1.03844     11.88685        -0.002984      0.004107     -0.005779
     -4.39654      2.04194      9.66889        -0.032031      0.098992      0.009596
      0.71068     -3.49584      7.68366        -0.012680     -0.003163      0.006880
      0.83359      5.58215      6.67654        -0.001551     -0.004472     -0.000984
      0.78809      1.14102      2.94185         0.000436      0.013486     -0.028077
      0.89273     -1.84855      9.81496         0.004968      0.005319     -0.002809
      0.88087      1.45250      6.84557         0.001953      0.008246      0.024732
      1.43941     -4.94512      9.80365         0.012356      0.002098      0.002378
      1.91789     -1.18301      7.47129        -0.003562     -0.005080     -0.010305
      1.84166     -0.36155      4.87183        -0.084648      0.004469     -0.002496
     -2.07862      1.07760     12.21229        -0.013710     -0.000250     -0.001451
     -5.86067     -1.31143      7.24036        -0.006223     -0.000493      0.001905
     -1.77120      5.90108      7.24614         0.004953      0.003476      0.008278
     -0.59100     -5.69309      8.20254        -0.004294     -0.009805      0.046654
      3.68388      0.91043      6.67294        -0.008057     -0.004654     -0.030842
      4.54164      3.40861      6.97396        -0.011346      0.000056     -0.007037
     -4.62122     -1.81341      8.16653        -0.009705      0.004983      0.002845
     -1.88290     -0.24128      8.20005        -0.009045      0.002463     -0.002223
     -1.87496     -0.30063     11.36543        -0.009881      0.001651     -0.004110
     -0.68164      5.05169      6.40021        -0.006720      0.003177      0.001779
     -0.58838      1.94726      6.49271         0.006595     -0.006862      0.002881
     -0.54529      1.96595      3.33126        -0.003102      0.000575     -0.006029
      0.72591     -1.93091      8.20511        -0.004992     -0.000104     -0.004261
      0.75880     -1.92861     11.42207        -0.006490      0.001564     -0.006713
      0.86525     -5.00333      8.29365        -0.008127     -0.001224      0.015024
      2.06066      0.25386      3.40364        -0.028701      0.010369     -0.004017
      4.91356      1.88277      6.47678        -0.007905     -0.000325     -0.005052
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61115800 eV

  ML energy  without entropy=     -320.61115800  ML energy(sigma->0) =     -320.61115800

      MLFF:  cpu time      0.0103: real time      0.0506
     LOOP+:  cpu time      0.0103: real time      0.0506

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.78858449 E(eV): -.32061116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1015  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61801   -13.04782   -14.60438     0.85952    -1.29444    -0.52739
  in kB     -27.11793   -25.98250   -29.08213     1.71159    -2.57765    -1.05020
  external pressure =      -27.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.39 kB
  Total+kin.   -27.118     -25.982     -29.082       1.712      -2.578      -1.050
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10670      0.25501      6.51262        -0.023728      0.002263     -0.000621
      0.38150     -4.03252      4.78075         0.024322      0.029316      0.006243
      1.32777     -3.00904      4.72598         0.132964     -0.080793     -0.013093
      0.86195     -1.99317      4.83394         0.077972      0.006824     -0.018765
     -2.12868      3.82673      8.64265         0.039090     -0.056830      0.000229
      2.02410     -3.10212      5.57803         0.024042     -0.037583      0.002418
     -5.04415     -1.68741      9.73381        -0.004007      0.004917      0.002550
     -4.22459     -3.35532      7.84030        -0.007565      0.002343      0.006138
     -3.35201     -0.84672      7.87135        -0.004690      0.001197     -0.001103
     -1.77492      0.13615      9.79263        -0.009543      0.005295     -0.001408
     -1.75279      1.37039      2.43796        -0.014486      0.000927      0.013268
     -1.74107      1.14851      7.36238        -0.001468      0.000211     -0.003513
     -0.94833      1.81522      4.90160         0.022781     -0.010184      0.001189
     -0.81154      3.52043      6.92842        -0.008781     -0.000922      0.001643
     -0.74900     -1.32775      7.78471        -0.001891      0.003941      0.004101
     -0.52940     -1.03842     11.88683        -0.002994      0.004109     -0.005788
     -4.39664      2.04226      9.66892        -0.032126      0.099322      0.009642
      0.71064     -3.49585      7.68368        -0.012684     -0.003167      0.006897
      0.83358      5.58213      6.67653        -0.001552     -0.004503     -0.001005
      0.78809      1.14106      2.94176         0.000434      0.013532     -0.028112
      0.89274     -1.84853      9.81495         0.004978      0.005326     -0.002810
      0.88088      1.45253      6.84565         0.001960      0.008287      0.024744
      1.43945     -4.94511      9.80366         0.012407      0.002106      0.002382
      1.91788     -1.18303      7.47126        -0.003571     -0.005062     -0.010295
      1.84139     -0.36154      4.87183        -0.084800      0.004491     -0.002520
     -2.07867      1.07760     12.21228        -0.013762     -0.000262     -0.001460
     -5.86069     -1.31143      7.24037        -0.006241     -0.000491      0.001919
     -1.77119      5.90109      7.24617         0.004973      0.003509      0.008280
     -0.59101     -5.69312      8.20269        -0.004314     -0.009802      0.046793
      3.68385      0.91042      6.67284        -0.008073     -0.004663     -0.030945
      4.54161      3.40861      6.97393        -0.011362      0.000048     -0.007049
     -4.62124     -1.81340      8.16654        -0.009727      0.004978      0.002851
     -1.88292     -0.24127      8.20004        -0.009060      0.002458     -0.002232
     -1.87498     -0.30063     11.36542        -0.009908      0.001639     -0.004131
     -0.68165      5.05170      6.40021        -0.006743      0.003150      0.001804
     -0.58837      1.94725      6.49271         0.006595     -0.006853      0.002871
     -0.54530      1.96595      3.33125        -0.003128      0.000605     -0.006054
      0.72590     -1.93091      8.20510        -0.005002     -0.000106     -0.004262
      0.75879     -1.92861     11.42205        -0.006505      0.001559     -0.006719
      0.86523     -5.00333      8.29368        -0.008140     -0.001223      0.015067
      2.06061      0.25388      3.40364        -0.028767      0.010424     -0.004070
      4.91354      1.88277      6.47677        -0.007903     -0.000334     -0.005074
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61157987 eV

  ML energy  without entropy=     -320.61157987  ML energy(sigma->0) =     -320.61157987

      MLFF:  cpu time      0.0103: real time      0.0523
     LOOP+:  cpu time      0.0103: real time      0.0523

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.79072287 E(eV): -.32061158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1016  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61933   -13.04945   -14.60525     0.85738    -1.29421    -0.52707
  in kB     -27.12056   -25.98574   -29.08385     1.70733    -2.57719    -1.04958
  external pressure =      -27.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.40 kB
  Total+kin.   -27.120     -25.986     -29.084       1.707      -2.577      -1.050
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10666      0.25501      6.51262        -0.023786      0.002277     -0.000585
      0.38160     -4.03239      4.78078         0.024358      0.029447      0.006249
      1.32833     -3.00939      4.72593         0.133278     -0.081045     -0.013134
      0.86328     -1.99306      4.83362         0.078194      0.006803     -0.018804
     -2.12802      3.82577      8.64266         0.039150     -0.057009      0.000234
      2.02451     -3.10276      5.57807         0.024085     -0.037715      0.002419
     -5.04416     -1.68740      9.73382        -0.004013      0.004860      0.002562
     -4.22461     -3.35531      7.84032        -0.007579      0.002349      0.006109
     -3.35203     -0.84671      7.87135        -0.004706      0.001201     -0.001087
     -1.77495      0.13617      9.79262        -0.009550      0.005310     -0.001415
     -1.75284      1.37039      2.43800        -0.014517      0.000910      0.013302
     -1.74107      1.14851      7.36237        -0.001459      0.000188     -0.003545
     -0.94826      1.81519      4.90160         0.022804     -0.010132      0.001186
     -0.81157      3.52043      6.92843        -0.008823     -0.000928      0.001717
     -0.74900     -1.32774      7.78472        -0.001901      0.003930      0.004114
     -0.52941     -1.03841     11.88681        -0.003003      0.004111     -0.005798
     -4.39674      2.04258      9.66895        -0.032220      0.099653      0.009688
      0.71060     -3.49586      7.68370        -0.012688     -0.003171      0.006915
      0.83358      5.58212      6.67653        -0.001553     -0.004534     -0.001026
      0.78809      1.14110      2.94167         0.000431      0.013579     -0.028147
      0.89276     -1.84851      9.81494         0.004989      0.005333     -0.002811
      0.88088      1.45256      6.84572         0.001968      0.008328      0.024756
      1.43949     -4.94511      9.80366         0.012457      0.002114      0.002386
      1.91787     -1.18304      7.47123        -0.003579     -0.005045     -0.010285
      1.84112     -0.36152      4.87182        -0.084952      0.004514     -0.002543
     -2.07871      1.07760     12.21228        -0.013814     -0.000274     -0.001470
     -5.86071     -1.31143      7.24037        -0.006259     -0.000490      0.001932
     -1.77117      5.90110      7.24619         0.004993      0.003543      0.008283
     -0.59103     -5.69315      8.20284        -0.004335     -0.009799      0.046932
      3.68383      0.91040      6.67275        -0.008089     -0.004673     -0.031047
      4.54157      3.40861      6.97391        -0.011378      0.000041     -0.007061
     -4.62126     -1.81339      8.16654        -0.009749      0.004973      0.002856
     -1.88293     -0.24127      8.20004        -0.009074      0.002452     -0.002242
     -1.87499     -0.30063     11.36541        -0.009934      0.001626     -0.004151
     -0.68166      5.05170      6.40021        -0.006767      0.003122      0.001829
     -0.58836      1.94724      6.49272         0.006594     -0.006844      0.002860
     -0.54530      1.96595      3.33124        -0.003154      0.000635     -0.006079
      0.72589     -1.93091      8.20509        -0.005013     -0.000108     -0.004264
      0.75878     -1.92860     11.42204        -0.006520      0.001555     -0.006724
      0.86522     -5.00334      8.29371        -0.008153     -0.001221      0.015110
      2.06056      0.25390      3.40363        -0.028832      0.010479     -0.004123
      4.91353      1.88277      6.47676        -0.007902     -0.000343     -0.005095
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61200242 eV

  ML energy  without entropy=     -320.61200242  ML energy(sigma->0) =     -320.61200242

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.79285913 E(eV): -.32061200E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1017  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62065   -13.05108   -14.60612     0.85524    -1.29397    -0.52676
  in kB     -27.12319   -25.98899   -29.08557     1.70306    -2.57673    -1.04895
  external pressure =      -27.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.40 kB
  Total+kin.   -27.123     -25.989     -29.086       1.703      -2.577      -1.049
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10661      0.25501      6.51262        -0.023845      0.002291     -0.000550
      0.38171     -4.03227      4.78081         0.024394      0.029577      0.006255
      1.32890     -3.00973      4.72587         0.133590     -0.081297     -0.013176
      0.86460     -1.99294      4.83330         0.078415      0.006781     -0.018842
     -2.12735      3.82480      8.64266         0.039209     -0.057188      0.000239
      2.02492     -3.10340      5.57812         0.024128     -0.037847      0.002420
     -5.04417     -1.68738      9.73383        -0.004019      0.004803      0.002573
     -4.22463     -3.35530      7.84034        -0.007593      0.002354      0.006080
     -3.35204     -0.84671      7.87135        -0.004721      0.001206     -0.001070
     -1.77498      0.13618      9.79262        -0.009556      0.005325     -0.001422
     -1.75288      1.37040      2.43804        -0.014548      0.000892      0.013335
     -1.74108      1.14851      7.36236        -0.001451      0.000165     -0.003577
     -0.94818      1.81515      4.90160         0.022827     -0.010080      0.001182
     -0.81160      3.52043      6.92843        -0.008865     -0.000935      0.001791
     -0.74901     -1.32772      7.78473        -0.001912      0.003918      0.004128
     -0.52942     -1.03840     11.88679        -0.003013      0.004113     -0.005808
     -4.39684      2.04289      9.66898        -0.032313      0.099984      0.009733
      0.71056     -3.49587      7.68372        -0.012692     -0.003176      0.006932
      0.83357      5.58210      6.67653        -0.001554     -0.004565     -0.001047
      0.78809      1.14115      2.94158         0.000429      0.013625     -0.028181
      0.89277     -1.84850      9.81493         0.004999      0.005340     -0.002812
      0.88089      1.45258      6.84580         0.001975      0.008369      0.024767
      1.43953     -4.94510      9.80367         0.012507      0.002122      0.002389
      1.91786     -1.18306      7.47119        -0.003587     -0.005028     -0.010275
      1.84085     -0.36151      4.87181        -0.085102      0.004536     -0.002567
     -2.07876      1.07760     12.21227        -0.013866     -0.000286     -0.001479
     -5.86073     -1.31144      7.24038        -0.006277     -0.000488      0.001945
     -1.77116      5.90111      7.24622         0.005012      0.003576      0.008285
     -0.59104     -5.69318      8.20299        -0.004356     -0.009795      0.047070
      3.68380      0.91039      6.67265        -0.008106     -0.004682     -0.031149
      4.54153      3.40861      6.97389        -0.011394      0.000034     -0.007073
     -4.62128     -1.81339      8.16655        -0.009771      0.004968      0.002862
     -1.88295     -0.24126      8.20004        -0.009088      0.002447     -0.002252
     -1.87501     -0.30062     11.36541        -0.009960      0.001614     -0.004172
     -0.68167      5.05171      6.40021        -0.006790      0.003094      0.001854
     -0.58834      1.94723      6.49272         0.006594     -0.006835      0.002850
     -0.54531      1.96596      3.33123        -0.003180      0.000666     -0.006105
      0.72588     -1.93091      8.20509        -0.005023     -0.000110     -0.004265
      0.75877     -1.92860     11.42203        -0.006535      0.001551     -0.006730
      0.86520     -5.00334      8.29374        -0.008166     -0.001220      0.015152
      2.06050      0.25392      3.40362        -0.028897      0.010533     -0.004175
      4.91351      1.88277      6.47675        -0.007900     -0.000352     -0.005117
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61242569 eV

  ML energy  without entropy=     -320.61242569  ML energy(sigma->0) =     -320.61242569

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.79499345 E(eV): -.32061243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1018  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62197   -13.05271   -14.60698     0.85310    -1.29374    -0.52644
  in kB     -27.12582   -25.99223   -29.08729     1.69880    -2.57626    -1.04832
  external pressure =      -27.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.40 kB
  Total+kin.   -27.126     -25.992     -29.087       1.699      -2.576      -1.048
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10657      0.25502      6.51262        -0.023903      0.002305     -0.000514
      0.38181     -4.03214      4.78083         0.024431      0.029707      0.006261
      1.32946     -3.01007      4.72582         0.133902     -0.081548     -0.013217
      0.86592     -1.99282      4.83298         0.078635      0.006758     -0.018880
     -2.12669      3.82384      8.64266         0.039267     -0.057365      0.000244
      2.02533     -3.10403      5.57816         0.024170     -0.037979      0.002421
     -5.04419     -1.68737      9.73384        -0.004025      0.004747      0.002585
     -4.22466     -3.35529      7.84036        -0.007607      0.002360      0.006051
     -3.35206     -0.84671      7.87134        -0.004737      0.001210     -0.001054
     -1.77501      0.13620      9.79262        -0.009563      0.005341     -0.001429
     -1.75293      1.37040      2.43809        -0.014578      0.000875      0.013369
     -1.74108      1.14852      7.36235        -0.001442      0.000142     -0.003609
     -0.94811      1.81512      4.90161         0.022850     -0.010028      0.001179
     -0.81163      3.52043      6.92844        -0.008907     -0.000942      0.001865
     -0.74901     -1.32771      7.78475        -0.001922      0.003906      0.004141
     -0.52943     -1.03838     11.88677        -0.003022      0.004115     -0.005817
     -4.39695      2.04321      9.66901        -0.032406      0.100315      0.009778
      0.71052     -3.49588      7.68374        -0.012696     -0.003180      0.006949
      0.83357      5.58209      6.67652        -0.001555     -0.004595     -0.001068
      0.78809      1.14119      2.94149         0.000426      0.013671     -0.028216
      0.89279     -1.84848      9.81492         0.005009      0.005346     -0.002813
      0.88090      1.45261      6.84588         0.001983      0.008409      0.024779
      1.43957     -4.94509      9.80368         0.012557      0.002130      0.002393
      1.91785     -1.18307      7.47116        -0.003596     -0.005011     -0.010265
      1.84058     -0.36150      4.87180        -0.085251      0.004557     -0.002591
     -2.07880      1.07760     12.21227        -0.013918     -0.000298     -0.001489
     -5.86075     -1.31144      7.24039        -0.006294     -0.000486      0.001959
     -1.77114      5.90112      7.24625         0.005032      0.003610      0.008288
     -0.59106     -5.69321      8.20314        -0.004377     -0.009792      0.047207
      3.68378      0.91037      6.67255        -0.008122     -0.004692     -0.031251
      4.54150      3.40861      6.97387        -0.011410      0.000027     -0.007086
     -4.62129     -1.81338      8.16655        -0.009793      0.004963      0.002867
     -1.88297     -0.24126      8.20003        -0.009103      0.002442     -0.002262
     -1.87503     -0.30062     11.36540        -0.009986      0.001601     -0.004192
     -0.68168      5.05171      6.40022        -0.006813      0.003067      0.001879
     -0.58833      1.94721      6.49273         0.006594     -0.006826      0.002840
     -0.54532      1.96596      3.33122        -0.003207      0.000696     -0.006130
      0.72587     -1.93091      8.20508        -0.005034     -0.000111     -0.004267
      0.75876     -1.92860     11.42202        -0.006549      0.001546     -0.006736
      0.86519     -5.00334      8.29376        -0.008179     -0.001219      0.015195
      2.06045      0.25394      3.40361        -0.028962      0.010587     -0.004228
      4.91350      1.88277      6.47675        -0.007899     -0.000361     -0.005138
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61284963 eV

  ML energy  without entropy=     -320.61284963  ML energy(sigma->0) =     -320.61284963

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.79712568 E(eV): -.32061285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1019  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62329   -13.05434   -14.60784     0.85096    -1.29351    -0.52613
  in kB     -27.12845   -25.99548   -29.08901     1.69453    -2.57580    -1.04769
  external pressure =      -27.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.40 kB
  Total+kin.   -27.128     -25.995     -29.089       1.694      -2.576      -1.048
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10652      0.25502      6.51262        -0.023962      0.002318     -0.000479
      0.38191     -4.03202      4.78086         0.024468      0.029836      0.006266
      1.33002     -3.01041      4.72576         0.134214     -0.081799     -0.013257
      0.86725     -1.99271      4.83266         0.078854      0.006735     -0.018917
     -2.12603      3.82287      8.64267         0.039326     -0.057542      0.000249
      2.02574     -3.10467      5.57820         0.024213     -0.038110      0.002422
     -5.04420     -1.68735      9.73385        -0.004031      0.004690      0.002596
     -4.22468     -3.35529      7.84038        -0.007621      0.002366      0.006022
     -3.35207     -0.84670      7.87134        -0.004752      0.001215     -0.001038
     -1.77504      0.13622      9.79261        -0.009569      0.005356     -0.001436
     -1.75297      1.37040      2.43813        -0.014609      0.000858      0.013402
     -1.74109      1.14852      7.36234        -0.001434      0.000119     -0.003640
     -0.94804      1.81509      4.90161         0.022872     -0.009976      0.001175
     -0.81166      3.52042      6.92844        -0.008949     -0.000948      0.001939
     -0.74902     -1.32770      7.78476        -0.001933      0.003895      0.004154
     -0.52944     -1.03837     11.88676        -0.003032      0.004117     -0.005827
     -4.39705      2.04353      9.66904        -0.032498      0.100645      0.009823
      0.71048     -3.49589      7.68377        -0.012700     -0.003184      0.006966
      0.83356      5.58207      6.67652        -0.001556     -0.004626     -0.001089
      0.78809      1.14123      2.94140         0.000424      0.013718     -0.028250
      0.89281     -1.84846      9.81491         0.005019      0.005353     -0.002813
      0.88090      1.45264      6.84596         0.001990      0.008450      0.024791
      1.43961     -4.94509      9.80369         0.012607      0.002138      0.002397
      1.91784     -1.18309      7.47113        -0.003604     -0.004993     -0.010254
      1.84031     -0.36148      4.87179        -0.085399      0.004578     -0.002615
     -2.07884      1.07760     12.21226        -0.013970     -0.000310     -0.001499
     -5.86077     -1.31144      7.24039        -0.006312     -0.000485      0.001972
     -1.77112      5.90113      7.24627         0.005051      0.003643      0.008290
     -0.59107     -5.69324      8.20329        -0.004398     -0.009789      0.047344
      3.68375      0.91036      6.67245        -0.008138     -0.004701     -0.031352
      4.54146      3.40861      6.97384        -0.011426      0.000020     -0.007098
     -4.62131     -1.81337      8.16656        -0.009816      0.004958      0.002873
     -1.88298     -0.24126      8.20003        -0.009116      0.002437     -0.002272
     -1.87505     -0.30062     11.36539        -0.010013      0.001589     -0.004213
     -0.68170      5.05172      6.40022        -0.006836      0.003039      0.001904
     -0.58832      1.94720      6.49273         0.006594     -0.006817      0.002829
     -0.54532      1.96596      3.33121        -0.003233      0.000727     -0.006155
      0.72586     -1.93091      8.20507        -0.005044     -0.000113     -0.004268
      0.75875     -1.92859     11.42200        -0.006564      0.001542     -0.006742
      0.86517     -5.00334      8.29379        -0.008193     -0.001218      0.015237
      2.06040      0.25396      3.40361        -0.029027      0.010640     -0.004280
      4.91348      1.88277      6.47674        -0.007898     -0.000370     -0.005160
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61327428 eV

  ML energy  without entropy=     -320.61327428  ML energy(sigma->0) =     -320.61327428

      MLFF:  cpu time      0.0100: real time      0.0189
     LOOP+:  cpu time      0.0100: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.79925599 E(eV): -.32061327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1020  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62461   -13.05597   -14.60870     0.84882    -1.29327    -0.52581
  in kB     -27.13108   -25.99873   -29.09073     1.69027    -2.57533    -1.04706
  external pressure =      -27.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.41 kB
  Total+kin.   -27.131     -25.999     -29.091       1.690      -2.575      -1.047
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10648      0.25503      6.51261        -0.024020      0.002332     -0.000443
      0.38201     -4.03190      4.78088         0.024506      0.029965      0.006272
      1.33059     -3.01076      4.72570         0.134524     -0.082049     -0.013297
      0.86857     -1.99260      4.83235         0.079072      0.006712     -0.018954
     -2.12537      3.82191      8.64267         0.039383     -0.057718      0.000255
      2.02614     -3.10531      5.57824         0.024255     -0.038241      0.002424
     -5.04421     -1.68734      9.73385        -0.004037      0.004634      0.002608
     -4.22471     -3.35528      7.84040        -0.007635      0.002371      0.005993
     -3.35209     -0.84670      7.87133        -0.004767      0.001220     -0.001021
     -1.77507      0.13623      9.79261        -0.009576      0.005371     -0.001443
     -1.75302      1.37041      2.43817        -0.014640      0.000840      0.013436
     -1.74109      1.14852      7.36233        -0.001426      0.000096     -0.003672
     -0.94797      1.81506      4.90162         0.022895     -0.009924      0.001171
     -0.81168      3.52042      6.92845        -0.008990     -0.000955      0.002012
     -0.74903     -1.32769      7.78477        -0.001944      0.003883      0.004168
     -0.52945     -1.03836     11.88674        -0.003042      0.004119     -0.005837
     -4.39715      2.04384      9.66907        -0.032589      0.100976      0.009868
      0.71044     -3.49590      7.68379        -0.012704     -0.003189      0.006984
      0.83356      5.58206      6.67652        -0.001557     -0.004656     -0.001110
      0.78809      1.14128      2.94131         0.000422      0.013764     -0.028284
      0.89282     -1.84845      9.81490         0.005029      0.005359     -0.002814
      0.88091      1.45266      6.84604         0.001997      0.008490      0.024803
      1.43965     -4.94508      9.80369         0.012657      0.002145      0.002400
      1.91782     -1.18311      7.47110        -0.003612     -0.004976     -0.010243
      1.84004     -0.36147      4.87179        -0.085546      0.004599     -0.002639
     -2.07889      1.07760     12.21226        -0.014022     -0.000322     -0.001508
     -5.86079     -1.31144      7.24040        -0.006330     -0.000483      0.001985
     -1.77111      5.90114      7.24630         0.005070      0.003676      0.008292
     -0.59108     -5.69327      8.20343        -0.004419     -0.009786      0.047481
      3.68373      0.91035      6.67235        -0.008154     -0.004711     -0.031453
      4.54143      3.40861      6.97382        -0.011441      0.000013     -0.007110
     -4.62133     -1.81336      8.16656        -0.009838      0.004954      0.002879
     -1.88300     -0.24125      8.20002        -0.009130      0.002432     -0.002283
     -1.87507     -0.30062     11.36538        -0.010039      0.001577     -0.004233
     -0.68171      5.05172      6.40022        -0.006859      0.003011      0.001929
     -0.58831      1.94719      6.49274         0.006593     -0.006808      0.002819
     -0.54533      1.96596      3.33120        -0.003259      0.000757     -0.006180
      0.72585     -1.93091      8.20506        -0.005055     -0.000115     -0.004269
      0.75873     -1.92859     11.42199        -0.006579      0.001538     -0.006748
      0.86516     -5.00335      8.29382        -0.008206     -0.001217      0.015280
      2.06035      0.25398      3.40360        -0.029092      0.010694     -0.004332
      4.91347      1.88277      6.47673        -0.007896     -0.000379     -0.005181
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61369960 eV

  ML energy  without entropy=     -320.61369960  ML energy(sigma->0) =     -320.61369960

      MLFF:  cpu time      0.0101: real time      0.0172
     LOOP+:  cpu time      0.0101: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.80138424 E(eV): -.32061370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1021  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62593   -13.05761   -14.60956     0.84667    -1.29304    -0.52549
  in kB     -27.13371   -26.00199   -29.09244     1.68601    -2.57486    -1.04643
  external pressure =      -27.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.41 kB
  Total+kin.   -27.134     -26.002     -29.092       1.686      -2.575      -1.046
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10643      0.25503      6.51261        -0.024078      0.002345     -0.000407
      0.38212     -4.03177      4.78091         0.024545      0.030094      0.006277
      1.33115     -3.01110      4.72565         0.134833     -0.082298     -0.013337
      0.86989     -1.99248      4.83203         0.079289      0.006688     -0.018991
     -2.12471      3.82095      8.64268         0.039440     -0.057893      0.000260
      2.02655     -3.10595      5.57828         0.024297     -0.038371      0.002425
     -5.04422     -1.68732      9.73386        -0.004043      0.004577      0.002619
     -4.22473     -3.35527      7.84042        -0.007649      0.002377      0.005963
     -3.35210     -0.84670      7.87133        -0.004783      0.001224     -0.001005
     -1.77510      0.13625      9.79260        -0.009582      0.005386     -0.001450
     -1.75307      1.37041      2.43821        -0.014671      0.000823      0.013469
     -1.74109      1.14852      7.36232        -0.001418      0.000074     -0.003704
     -0.94790      1.81503      4.90162         0.022917     -0.009872      0.001168
     -0.81171      3.52042      6.92845        -0.009031     -0.000962      0.002085
     -0.74903     -1.32767      7.78479        -0.001954      0.003871      0.004181
     -0.52946     -1.03834     11.88672        -0.003052      0.004121     -0.005846
     -4.39725      2.04416      9.66910        -0.032681      0.101306      0.009912
      0.71040     -3.49591      7.68381        -0.012708     -0.003193      0.007001
      0.83356      5.58205      6.67651        -0.001558     -0.004687     -0.001131
      0.78810      1.14132      2.94122         0.000419      0.013810     -0.028319
      0.89284     -1.84843      9.81489         0.005039      0.005366     -0.002815
      0.88092      1.45269      6.84612         0.002004      0.008530      0.024815
      1.43969     -4.94507      9.80370         0.012706      0.002153      0.002404
      1.91781     -1.18312      7.47106        -0.003620     -0.004959     -0.010232
      1.83977     -0.36145      4.87178        -0.085691      0.004619     -0.002663
     -2.07893      1.07759     12.21225        -0.014073     -0.000334     -0.001518
     -5.86081     -1.31144      7.24040        -0.006348     -0.000481      0.001998
     -1.77109      5.90115      7.24632         0.005088      0.003709      0.008294
     -0.59110     -5.69330      8.20358        -0.004440     -0.009782      0.047617
      3.68370      0.91033      6.67225        -0.008170     -0.004720     -0.031554
      4.54139      3.40861      6.97380        -0.011457      0.000006     -0.007123
     -4.62135     -1.81335      8.16657        -0.009860      0.004949      0.002884
     -1.88302     -0.24125      8.20002        -0.009144      0.002428     -0.002293
     -1.87508     -0.30061     11.36538        -0.010065      0.001565     -0.004254
     -0.68172      5.05173      6.40023        -0.006882      0.002984      0.001954
     -0.58830      1.94718      6.49274         0.006593     -0.006799      0.002808
     -0.54533      1.96596      3.33119        -0.003286      0.000788     -0.006206
      0.72584     -1.93091      8.20505        -0.005065     -0.000117     -0.004271
      0.75872     -1.92859     11.42198        -0.006594      0.001533     -0.006753
      0.86514     -5.00335      8.29384        -0.008220     -0.001216      0.015322
      2.06029      0.25400      3.40359        -0.029156      0.010747     -0.004383
      4.91346      1.88277      6.47672        -0.007895     -0.000388     -0.005202
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61412563 eV

  ML energy  without entropy=     -320.61412563  ML energy(sigma->0) =     -320.61412563

      MLFF:  cpu time      0.0102: real time      0.0142
     LOOP+:  cpu time      0.0102: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.80351061 E(eV): -.32061413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1022  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62725   -13.05924   -14.61042     0.84453    -1.29280    -0.52518
  in kB     -27.13634   -26.00524   -29.09416     1.68174    -2.57440    -1.04580
  external pressure =      -27.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.41 kB
  Total+kin.   -27.136     -26.005     -29.094       1.682      -2.574      -1.046
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10639      0.25504      6.51261        -0.024136      0.002357     -0.000372
      0.38222     -4.03165      4.78094         0.024584      0.030222      0.006282
      1.33171     -3.01144      4.72559         0.135142     -0.082547     -0.013376
      0.87121     -1.99237      4.83171         0.079505      0.006664     -0.019027
     -2.12405      3.81998      8.64268         0.039497     -0.058068      0.000266
      2.02695     -3.10659      5.57832         0.024339     -0.038502      0.002426
     -5.04424     -1.68731      9.73387        -0.004048      0.004521      0.002630
     -4.22475     -3.35527      7.84044        -0.007664      0.002383      0.005934
     -3.35212     -0.84669      7.87133        -0.004798      0.001229     -0.000988
     -1.77513      0.13627      9.79260        -0.009589      0.005402     -0.001457
     -1.75311      1.37041      2.43825        -0.014702      0.000806      0.013502
     -1.74110      1.14852      7.36230        -0.001409      0.000051     -0.003736
     -0.94782      1.81500      4.90162         0.022940     -0.009819      0.001164
     -0.81174      3.52041      6.92846        -0.009071     -0.000968      0.002158
     -0.74904     -1.32766      7.78480        -0.001965      0.003859      0.004195
     -0.52947     -1.03833     11.88670        -0.003061      0.004123     -0.005856
     -4.39735      2.04447      9.66913        -0.032771      0.101636      0.009956
      0.71036     -3.49592      7.68383        -0.012712     -0.003198      0.007018
      0.83355      5.58203      6.67651        -0.001560     -0.004717     -0.001153
      0.78810      1.14136      2.94114         0.000417      0.013856     -0.028352
      0.89285     -1.84841      9.81489         0.005049      0.005373     -0.002816
      0.88092      1.45272      6.84619         0.002012      0.008570      0.024827
      1.43973     -4.94507      9.80371         0.012756      0.002160      0.002408
      1.91780     -1.18314      7.47103        -0.003628     -0.004942     -0.010221
      1.83951     -0.36144      4.87177        -0.085835      0.004639     -0.002687
     -2.07897      1.07759     12.21225        -0.014125     -0.000346     -0.001528
     -5.86083     -1.31144      7.24041        -0.006366     -0.000479      0.002012
     -1.77108      5.90117      7.24635         0.005107      0.003742      0.008296
     -0.59111     -5.69334      8.20373        -0.004461     -0.009779      0.047752
      3.68368      0.91032      6.67215        -0.008186     -0.004729     -0.031655
      4.54136      3.40861      6.97378        -0.011473     -0.000001     -0.007135
     -4.62137     -1.81334      8.16657        -0.009882      0.004945      0.002890
     -1.88303     -0.24124      8.20001        -0.009158      0.002423     -0.002304
     -1.87510     -0.30061     11.36537        -0.010092      0.001553     -0.004274
     -0.68173      5.05173      6.40023        -0.006906      0.002956      0.001979
     -0.58829      1.94717      6.49275         0.006593     -0.006790      0.002798
     -0.54534      1.96596      3.33117        -0.003312      0.000819     -0.006231
      0.72583     -1.93091      8.20505        -0.005076     -0.000119     -0.004272
      0.75871     -1.92859     11.42197        -0.006608      0.001529     -0.006759
      0.86513     -5.00335      8.29387        -0.008234     -0.001215      0.015364
      2.06024      0.25401      3.40358        -0.029221      0.010799     -0.004435
      4.91344      1.88277      6.47671        -0.007894     -0.000398     -0.005223
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61455233 eV

  ML energy  without entropy=     -320.61455233  ML energy(sigma->0) =     -320.61455233

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.80563496 E(eV): -.32061455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1023  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62857   -13.06088   -14.61128     0.84239    -1.29257    -0.52486
  in kB     -27.13896   -26.00850   -29.09586     1.67748    -2.57393    -1.04517
  external pressure =      -27.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.41 kB
  Total+kin.   -27.139     -26.008     -29.096       1.677      -2.574      -1.045
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10634      0.25504      6.51261        -0.024193      0.002370     -0.000336
      0.38232     -4.03152      4.78096         0.024623      0.030351      0.006287
      1.33227     -3.01178      4.72554         0.135450     -0.082795     -0.013415
      0.87253     -1.99226      4.83140         0.079720      0.006639     -0.019062
     -2.12340      3.81902      8.64269         0.039553     -0.058241      0.000272
      2.02736     -3.10723      5.57836         0.024381     -0.038632      0.002428
     -5.04425     -1.68729      9.73388        -0.004054      0.004464      0.002642
     -4.22478     -3.35526      7.84045        -0.007678      0.002388      0.005905
     -3.35213     -0.84669      7.87133        -0.004813      0.001233     -0.000972
     -1.77516      0.13629      9.79259        -0.009595      0.005417     -0.001464
     -1.75316      1.37041      2.43830        -0.014732      0.000788      0.013536
     -1.74110      1.14852      7.36229        -0.001401      0.000029     -0.003767
     -0.94775      1.81497      4.90163         0.022962     -0.009767      0.001160
     -0.81177      3.52041      6.92847        -0.009111     -0.000975      0.002231
     -0.74905     -1.32765      7.78481        -0.001975      0.003848      0.004208
     -0.52947     -1.03832     11.88668        -0.003071      0.004125     -0.005866
     -4.39746      2.04479      9.66917        -0.032861      0.101966      0.010000
      0.71032     -3.49593      7.68385        -0.012716     -0.003202      0.007035
      0.83355      5.58202      6.67651        -0.001561     -0.004747     -0.001174
      0.78810      1.14141      2.94105         0.000415      0.013902     -0.028386
      0.89287     -1.84840      9.81488         0.005059      0.005379     -0.002816
      0.88093      1.45274      6.84627         0.002019      0.008609      0.024839
      1.43977     -4.94506      9.80372         0.012805      0.002168      0.002411
      1.91779     -1.18315      7.47100        -0.003635     -0.004924     -0.010210
      1.83924     -0.36142      4.87176        -0.085978      0.004658     -0.002712
     -2.07902      1.07759     12.21224        -0.014177     -0.000357     -0.001537
     -5.86085     -1.31145      7.24042        -0.006384     -0.000477      0.002025
     -1.77106      5.90118      7.24638         0.005125      0.003775      0.008298
     -0.59112     -5.69337      8.20388        -0.004482     -0.009776      0.047887
      3.68365      0.91030      6.67206        -0.008202     -0.004738     -0.031755
      4.54132      3.40861      6.97375        -0.011488     -0.000008     -0.007147
     -4.62138     -1.81333      8.16658        -0.009904      0.004940      0.002895
     -1.88305     -0.24124      8.20001        -0.009172      0.002418     -0.002314
     -1.87512     -0.30061     11.36536        -0.010118      0.001541     -0.004295
     -0.68175      5.05174      6.40024        -0.006929      0.002929      0.002004
     -0.58827      1.94715      6.49275         0.006593     -0.006781      0.002787
     -0.54535      1.96596      3.33116        -0.003338      0.000849     -0.006256
      0.72583     -1.93091      8.20504        -0.005086     -0.000121     -0.004274
      0.75870     -1.92858     11.42196        -0.006623      0.001525     -0.006765
      0.86512     -5.00335      8.29390        -0.008248     -0.001214      0.015407
      2.06019      0.25403      3.40357        -0.029286      0.010852     -0.004486
      4.91343      1.88277      6.47670        -0.007893     -0.000407     -0.005245
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61497972 eV

  ML energy  without entropy=     -320.61497972  ML energy(sigma->0) =     -320.61497972

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.80775743 E(eV): -.32061498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1024  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62989   -13.06255   -14.61215     0.84024    -1.29236    -0.52455
  in kB     -27.14158   -26.01183   -29.09759     1.67320    -2.57350    -1.04455
  external pressure =      -27.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.42 kB
  Total+kin.   -27.141     -26.012     -29.098       1.673      -2.574      -1.045
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10630      0.25504      6.51261        -0.024251      0.002382     -0.000301
      0.38242     -4.03140      4.78099         0.024664      0.030478      0.006291
      1.33283     -3.01212      4.72548         0.135757     -0.083043     -0.013454
      0.87384     -1.99215      4.83108         0.079935      0.006614     -0.019097
     -2.12274      3.81806      8.64269         0.039609     -0.058414      0.000278
      2.02776     -3.10786      5.57840         0.024422     -0.038761      0.002429
     -5.04426     -1.68728      9.73389        -0.004060      0.004408      0.002653
     -4.22480     -3.35525      7.84047        -0.007692      0.002394      0.005876
     -3.35215     -0.84668      7.87132        -0.004828      0.001238     -0.000956
     -1.77519      0.13630      9.79259        -0.009601      0.005432     -0.001471
     -1.75320      1.37042      2.43834        -0.014763      0.000771      0.013569
     -1.74111      1.14852      7.36228        -0.001392      0.000011     -0.003796
     -0.94768      1.81494      4.90163         0.022984     -0.009715      0.001157
     -0.81180      3.52041      6.92847        -0.009151     -0.000982      0.002304
     -0.74905     -1.32764      7.78482        -0.001986      0.003836      0.004222
     -0.52948     -1.03831     11.88666        -0.003081      0.004127     -0.005875
     -4.39756      2.04511      9.66920        -0.032950      0.102296      0.010043
      0.71028     -3.49594      7.68388        -0.012720     -0.003206      0.007052
      0.83354      5.58200      6.67650        -0.001562     -0.004777     -0.001195
      0.78810      1.14145      2.94096         0.000412      0.013948     -0.028420
      0.89288     -1.84838      9.81487         0.005069      0.005386     -0.002817
      0.88093      1.45277      6.84635         0.002026      0.008649      0.024851
      1.43981     -4.94505      9.80372         0.012854      0.002175      0.002415
      1.91778     -1.18317      7.47097        -0.003643     -0.004907     -0.010198
      1.83897     -0.36141      4.87175        -0.086118      0.004677     -0.002738
     -2.07906      1.07759     12.21224        -0.014228     -0.000369     -0.001547
     -5.86087     -1.31145      7.24042        -0.006402     -0.000475      0.002038
     -1.77104      5.90119      7.24640         0.005144      0.003808      0.008299
     -0.59114     -5.69340      8.20403        -0.004503     -0.009773      0.048021
      3.68362      0.91029      6.67196        -0.008220     -0.004753     -0.031857
      4.54128      3.40861      6.97373        -0.011504     -0.000015     -0.007159
     -4.62140     -1.81332      8.16658        -0.009926      0.004936      0.002901
     -1.88306     -0.24123      8.20001        -0.009186      0.002414     -0.002324
     -1.87514     -0.30061     11.36535        -0.010144      0.001529     -0.004315
     -0.68176      5.05174      6.40024        -0.006952      0.002901      0.002029
     -0.58826      1.94714      6.49276         0.006592     -0.006771      0.002776
     -0.54535      1.96596      3.33115        -0.003365      0.000880     -0.006282
      0.72582     -1.93091      8.20503        -0.005096     -0.000123     -0.004275
      0.75869     -1.92858     11.42194        -0.006638      0.001521     -0.006771
      0.86510     -5.00335      8.29393        -0.008262     -0.001213      0.015449
      2.06014      0.25405      3.40357        -0.029351      0.010903     -0.004537
      4.91341      1.88277      6.47669        -0.007892     -0.000416     -0.005266
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61540778 eV

  ML energy  without entropy=     -320.61540778  ML energy(sigma->0) =     -320.61540778

      MLFF:  cpu time      0.0102: real time      0.0169
     LOOP+:  cpu time      0.0102: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.80987793 E(eV): -.32061541E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1025  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63120   -13.06419   -14.61300     0.83810    -1.29212    -0.52424
  in kB     -27.14420   -26.01509   -29.09928     1.66894    -2.57304    -1.04393
  external pressure =      -27.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.42 kB
  Total+kin.   -27.144     -26.015     -29.099       1.669      -2.573      -1.044
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10626      0.25505      6.51261        -0.024308      0.002394     -0.000265
      0.38252     -4.03127      4.78101         0.024704      0.030606      0.006295
      1.33339     -3.01246      4.72543         0.136064     -0.083289     -0.013491
      0.87516     -1.99204      4.83077         0.080148      0.006588     -0.019132
     -2.12209      3.81710      8.64269         0.039664     -0.058585      0.000283
      2.02816     -3.10850      5.57844         0.024464     -0.038890      0.002430
     -5.04427     -1.68727      9.73390        -0.004066      0.004351      0.002664
     -4.22483     -3.35524      7.84049        -0.007707      0.002400      0.005846
     -3.35216     -0.84668      7.87132        -0.004843      0.001243     -0.000939
     -1.77522      0.13632      9.79258        -0.009608      0.005448     -0.001478
     -1.75325      1.37042      2.43838        -0.014793      0.000753      0.013602
     -1.74111      1.14852      7.36227        -0.001385     -0.000011     -0.003828
     -0.94761      1.81491      4.90163         0.023006     -0.009663      0.001153
     -0.81182      3.52040      6.92848        -0.009190     -0.000989      0.002376
     -0.74906     -1.32763      7.78484        -0.001996      0.003824      0.004235
     -0.52949     -1.03829     11.88665        -0.003091      0.004129     -0.005885
     -4.39766      2.04542      9.66923        -0.033039      0.102626      0.010087
      0.71024     -3.49595      7.68390        -0.012724     -0.003211      0.007069
      0.83354      5.58199      6.67650        -0.001564     -0.004807     -0.001216
      0.78810      1.14149      2.94087         0.000410      0.013994     -0.028453
      0.89290     -1.84836      9.81486         0.005080      0.005392     -0.002818
      0.88094      1.45280      6.84643         0.002033      0.008688      0.024863
      1.43985     -4.94505      9.80373         0.012903      0.002182      0.002419
      1.91777     -1.18318      7.47094        -0.003650     -0.004890     -0.010187
      1.83871     -0.36140      4.87174        -0.086257      0.004695     -0.002764
     -2.07911      1.07759     12.21224        -0.014280     -0.000380     -0.001557
     -5.86089     -1.31145      7.24043        -0.006420     -0.000473      0.002051
     -1.77103      5.90120      7.24643         0.005162      0.003840      0.008301
     -0.59115     -5.69343      8.20418        -0.004524     -0.009769      0.048154
      3.68360      0.91027      6.67186        -0.008235     -0.004762     -0.031957
      4.54125      3.40861      6.97371        -0.011519     -0.000022     -0.007172
     -4.62142     -1.81331      8.16659        -0.009948      0.004932      0.002906
     -1.88308     -0.24123      8.20000        -0.009202      0.002410     -0.002333
     -1.87516     -0.30060     11.36535        -0.010171      0.001517     -0.004336
     -0.68177      5.05175      6.40024        -0.006975      0.002873      0.002054
     -0.58825      1.94713      6.49276         0.006592     -0.006762      0.002765
     -0.54536      1.96597      3.33114        -0.003391      0.000911     -0.006307
      0.72581     -1.93091      8.20502        -0.005107     -0.000125     -0.004276
      0.75868     -1.92858     11.42193        -0.006653      0.001516     -0.006777
      0.86509     -5.00336      8.29395        -0.008276     -0.001213      0.015491
      2.06009      0.25407      3.40356        -0.029415      0.010955     -0.004588
      4.91340      1.88277      6.47668        -0.007891     -0.000426     -0.005287
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61583654 eV

  ML energy  without entropy=     -320.61583654  ML energy(sigma->0) =     -320.61583654

      MLFF:  cpu time      0.0103: real time      0.0144
     LOOP+:  cpu time      0.0103: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.81199658 E(eV): -.32061584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1026  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63251   -13.06583   -14.61384     0.83596    -1.29188    -0.52393
  in kB     -27.14680   -26.01836   -29.10097     1.66467    -2.57257    -1.04332
  external pressure =      -27.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.42 kB
  Total+kin.   -27.147     -26.018     -29.101       1.665      -2.573      -1.043
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10621      0.25505      6.51261        -0.024366      0.002406     -0.000230
      0.38262     -4.03114      4.78104         0.024746      0.030733      0.006299
      1.33394     -3.01281      4.72537         0.136369     -0.083535     -0.013529
      0.87647     -1.99193      4.83045         0.080360      0.006562     -0.019166
     -2.12144      3.81614      8.64270         0.039719     -0.058756      0.000290
      2.02856     -3.10914      5.57848         0.024505     -0.039019      0.002432
     -5.04429     -1.68725      9.73390        -0.004072      0.004295      0.002676
     -4.22485     -3.35524      7.84051        -0.007721      0.002406      0.005817
     -3.35218     -0.84668      7.87132        -0.004858      0.001247     -0.000923
     -1.77525      0.13634      9.79258        -0.009614      0.005463     -0.001485
     -1.75329      1.37042      2.43842        -0.014824      0.000736      0.013635
     -1.74112      1.14852      7.36226        -0.001377     -0.000033     -0.003859
     -0.94754      1.81488      4.90164         0.023028     -0.009611      0.001149
     -0.81185      3.52040      6.92849        -0.009229     -0.000996      0.002448
     -0.74906     -1.32761      7.78485        -0.002007      0.003812      0.004249
     -0.52950     -1.03828     11.88663        -0.003101      0.004131     -0.005895
     -4.39776      2.04574      9.66926        -0.033127      0.102956      0.010130
      0.71020     -3.49596      7.68392        -0.012728     -0.003215      0.007086
      0.83353      5.58197      6.67650        -0.001565     -0.004837     -0.001237
      0.78810      1.14154      2.94078         0.000408      0.014040     -0.028487
      0.89292     -1.84835      9.81485         0.005090      0.005399     -0.002819
      0.88095      1.45282      6.84650         0.002039      0.008727      0.024875
      1.43989     -4.94504      9.80374         0.012952      0.002189      0.002422
      1.91776     -1.18320      7.47091        -0.003658     -0.004873     -0.010175
      1.83844     -0.36138      4.87174        -0.086393      0.004712     -0.002790
     -2.07915      1.07759     12.21223        -0.014331     -0.000391     -0.001567
     -5.86091     -1.31145      7.24044        -0.006438     -0.000471      0.002064
     -1.77101      5.90121      7.24645         0.005180      0.003873      0.008302
     -0.59117     -5.69346      8.20432        -0.004545     -0.009766      0.048287
      3.68357      0.91026      6.67176        -0.008251     -0.004771     -0.032056
      4.54121      3.40861      6.97369        -0.011535     -0.000029     -0.007184
     -4.62144     -1.81331      8.16659        -0.009970      0.004927      0.002912
     -1.88310     -0.24123      8.20000        -0.009217      0.002406     -0.002342
     -1.87517     -0.30060     11.36534        -0.010197      0.001505     -0.004356
     -0.68178      5.05176      6.40025        -0.006998      0.002846      0.002079
     -0.58824      1.94712      6.49277         0.006592     -0.006752      0.002755
     -0.54536      1.96597      3.33113        -0.003417      0.000942     -0.006333
      0.72580     -1.93091      8.20502        -0.005117     -0.000127     -0.004278
      0.75866     -1.92857     11.42192        -0.006668      0.001512     -0.006782
      0.86507     -5.00336      8.29398        -0.008291     -0.001212      0.015532
      2.06004      0.25409      3.40355        -0.029480      0.011006     -0.004639
      4.91339      1.88277      6.47667        -0.007890     -0.000435     -0.005308
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61626596 eV

  ML energy  without entropy=     -320.61626596  ML energy(sigma->0) =     -320.61626596

      MLFF:  cpu time      0.0107: real time      0.0126
     LOOP+:  cpu time      0.0107: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.81411328 E(eV): -.32061627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1027  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63382   -13.06747   -14.61469     0.83382    -1.29165    -0.52362
  in kB     -27.14941   -26.02163   -29.10265     1.66041    -2.57210    -1.04271
  external pressure =      -27.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.42 kB
  Total+kin.   -27.149     -26.022     -29.103       1.660      -2.572      -1.043
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10617      0.25506      6.51261        -0.024423      0.002417     -0.000195
      0.38273     -4.03102      4.78107         0.024788      0.030859      0.006303
      1.33450     -3.01315      4.72532         0.136674     -0.083781     -0.013566
      0.87779     -1.99182      4.83014         0.080571      0.006535     -0.019200
     -2.12079      3.81518      8.64270         0.039773     -0.058926      0.000296
      2.02896     -3.10978      5.57852         0.024546     -0.039147      0.002433
     -5.04430     -1.68724      9.73391        -0.004078      0.004239      0.002687
     -4.22487     -3.35523      7.84053        -0.007735      0.002412      0.005787
     -3.35219     -0.84667      7.87131        -0.004873      0.001252     -0.000907
     -1.77528      0.13635      9.79258        -0.009620      0.005478     -0.001493
     -1.75334      1.37042      2.43846        -0.014855      0.000718      0.013668
     -1.74112      1.14852      7.36225        -0.001370     -0.000055     -0.003891
     -0.94747      1.81485      4.90164         0.023049     -0.009559      0.001145
     -0.81188      3.52040      6.92849        -0.009268     -0.001002      0.002520
     -0.74907     -1.32760      7.78486        -0.002018      0.003800      0.004262
     -0.52951     -1.03827     11.88661        -0.003111      0.004133     -0.005904
     -4.39786      2.04605      9.66929        -0.033214      0.103286      0.010172
      0.71016     -3.49597      7.68394        -0.012732     -0.003219      0.007103
      0.83353      5.58196      6.67649        -0.001566     -0.004866     -0.001258
      0.78810      1.14158      2.94070         0.000405      0.014086     -0.028520
      0.89293     -1.84833      9.81484         0.005100      0.005405     -0.002819
      0.88095      1.45285      6.84658         0.002046      0.008765      0.024887
      1.43993     -4.94503      9.80375         0.013001      0.002196      0.002426
      1.91775     -1.18321      7.47087        -0.003665     -0.004856     -0.010162
      1.83818     -0.36137      4.87173        -0.086528      0.004729     -0.002817
     -2.07919      1.07759     12.21223        -0.014382     -0.000403     -0.001577
     -5.86093     -1.31145      7.24044        -0.006456     -0.000469      0.002078
     -1.77100      5.90122      7.24648         0.005197      0.003905      0.008304
     -0.59118     -5.69349      8.20447        -0.004566     -0.009763      0.048420
      3.68355      0.91024      6.67166        -0.008267     -0.004779     -0.032154
      4.54118      3.40861      6.97367        -0.011550     -0.000037     -0.007196
     -4.62145     -1.81330      8.16660        -0.009992      0.004923      0.002918
     -1.88311     -0.24122      8.19999        -0.009233      0.002402     -0.002351
     -1.87519     -0.30060     11.36533        -0.010224      0.001493     -0.004377
     -0.68179      5.05176      6.40025        -0.007022      0.002818      0.002104
     -0.58823      1.94711      6.49277         0.006591     -0.006742      0.002744
     -0.54537      1.96597      3.33112        -0.003444      0.000973     -0.006358
      0.72579     -1.93091      8.20501        -0.005128     -0.000129     -0.004279
      0.75865     -1.92857     11.42191        -0.006682      0.001508     -0.006788
      0.86506     -5.00336      8.29401        -0.008305     -0.001212      0.015574
      2.05998      0.25411      3.40354        -0.029544      0.011057     -0.004690
      4.91337      1.88276      6.47666        -0.007889     -0.000445     -0.005329
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61669606 eV

  ML energy  without entropy=     -320.61669606  ML energy(sigma->0) =     -320.61669606

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.81622817 E(eV): -.32061670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1028  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63512   -13.06912   -14.61553     0.83168    -1.29141    -0.52332
  in kB     -27.15200   -26.02490   -29.10432     1.65614    -2.57163    -1.04210
  external pressure =      -27.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.43 kB
  Total+kin.   -27.152     -26.025     -29.104       1.656      -2.572      -1.042
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10612      0.25506      6.51261        -0.024480      0.002428     -0.000160
      0.38283     -4.03089      4.78109         0.024830      0.030986      0.006307
      1.33506     -3.01349      4.72526         0.136977     -0.084026     -0.013602
      0.87910     -1.99172      4.82983         0.080781      0.006508     -0.019233
     -2.12014      3.81422      8.64271         0.039827     -0.059096      0.000302
      2.02936     -3.11041      5.57856         0.024587     -0.039275      0.002435
     -5.04431     -1.68723      9.73392        -0.004084      0.004182      0.002698
     -4.22490     -3.35522      7.84054        -0.007750      0.002418      0.005758
     -3.35221     -0.84667      7.87131        -0.004888      0.001256     -0.000890
     -1.77531      0.13637      9.79257        -0.009627      0.005494     -0.001500
     -1.75339      1.37043      2.43851        -0.014885      0.000701      0.013701
     -1.74113      1.14852      7.36223        -0.001362     -0.000078     -0.003922
     -0.94740      1.81482      4.90164         0.023071     -0.009507      0.001141
     -0.81191      3.52040      6.92850        -0.009307     -0.001009      0.002591
     -0.74908     -1.32759      7.78488        -0.002029      0.003789      0.004276
     -0.52952     -1.03826     11.88659        -0.003120      0.004135     -0.005914
     -4.39796      2.04637      9.66932        -0.033301      0.103616      0.010215
      0.71012     -3.49598      7.68396        -0.012736     -0.003224      0.007120
      0.83352      5.58194      6.67649        -0.001568     -0.004896     -0.001279
      0.78810      1.14162      2.94061         0.000403      0.014132     -0.028553
      0.89295     -1.84831      9.81483         0.005110      0.005411     -0.002820
      0.88096      1.45288      6.84665         0.002053      0.008804      0.024899
      1.43997     -4.94503      9.80375         0.013050      0.002203      0.002429
      1.91773     -1.18323      7.47084        -0.003672     -0.004839     -0.010150
      1.83791     -0.36135      4.87172        -0.086661      0.004746     -0.002845
     -2.07924      1.07759     12.21222        -0.014433     -0.000414     -0.001586
     -5.86095     -1.31145      7.24045        -0.006474     -0.000467      0.002091
     -1.77098      5.90124      7.24650         0.005215      0.003938      0.008305
     -0.59119     -5.69352      8.20462        -0.004588     -0.009760      0.048552
      3.68352      0.91023      6.67156        -0.008283     -0.004788     -0.032252
      4.54114      3.40861      6.97364        -0.011566     -0.000044     -0.007208
     -4.62147     -1.81329      8.16660        -0.010015      0.004919      0.002923
     -1.88313     -0.24122      8.19999        -0.009250      0.002398     -0.002359
     -1.87521     -0.30059     11.36532        -0.010250      0.001482     -0.004397
     -0.68181      5.05177      6.40025        -0.007045      0.002791      0.002129
     -0.58822      1.94709      6.49278         0.006591     -0.006732      0.002733
     -0.54537      1.96597      3.33111        -0.003470      0.001003     -0.006384
      0.72578     -1.93091      8.20500        -0.005138     -0.000131     -0.004281
      0.75864     -1.92857     11.42190        -0.006697      0.001504     -0.006794
      0.86504     -5.00336      8.29403        -0.008320     -0.001212      0.015616
      2.05993      0.25413      3.40354        -0.029609      0.011108     -0.004740
      4.91336      1.88276      6.47665        -0.007888     -0.000455     -0.005350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61712682 eV

  ML energy  without entropy=     -320.61712682  ML energy(sigma->0) =     -320.61712682

      MLFF:  cpu time      0.0101: real time      0.0164
     LOOP+:  cpu time      0.0101: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.81834113 E(eV): -.32061713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1029  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63642   -13.07076   -14.61636     0.82954    -1.29118    -0.52302
  in kB     -27.15460   -26.02818   -29.10599     1.65188    -2.57115    -1.04149
  external pressure =      -27.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.43 kB
  Total+kin.   -27.154     -26.028     -29.106       1.652      -2.571      -1.042
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10608      0.25507      6.51261        -0.024536      0.002439     -0.000125
      0.38293     -4.03077      4.78112         0.024873      0.031111      0.006311
      1.33561     -3.01383      4.72521         0.137280     -0.084270     -0.013638
      0.88041     -1.99161      4.82951         0.080990      0.006480     -0.019266
     -2.11949      3.81326      8.64271         0.039880     -0.059264      0.000308
      2.02976     -3.11105      5.57860         0.024628     -0.039403      0.002436
     -5.04432     -1.68721      9.73393        -0.004090      0.004126      0.002709
     -4.22492     -3.35521      7.84056        -0.007764      0.002424      0.005729
     -3.35222     -0.84667      7.87131        -0.004904      0.001261     -0.000874
     -1.77534      0.13639      9.79257        -0.009633      0.005509     -0.001507
     -1.75343      1.37043      2.43855        -0.014915      0.000684      0.013734
     -1.74113      1.14852      7.36222        -0.001355     -0.000100     -0.003954
     -0.94733      1.81479      4.90165         0.023092     -0.009454      0.001137
     -0.81194      3.52039      6.92851        -0.009345     -0.001016      0.002663
     -0.74908     -1.32758      7.78489        -0.002039      0.003777      0.004289
     -0.52953     -1.03824     11.88657        -0.003130      0.004137     -0.005924
     -4.39807      2.04668      9.66935        -0.033388      0.103945      0.010257
      0.71008     -3.49599      7.68398        -0.012740     -0.003228      0.007137
      0.83352      5.58193      6.67648        -0.001569     -0.004925     -0.001300
      0.78811      1.14166      2.94052         0.000401      0.014178     -0.028586
      0.89296     -1.84830      9.81482         0.005120      0.005418     -0.002821
      0.88097      1.45290      6.84673         0.002060      0.008842      0.024911
      1.44001     -4.94502      9.80376         0.013098      0.002210      0.002433
      1.91772     -1.18324      7.47081        -0.003679     -0.004822     -0.010137
      1.83765     -0.36134      4.87171        -0.086792      0.004761     -0.002873
     -2.07928      1.07759     12.21222        -0.014485     -0.000425     -0.001596
     -5.86097     -1.31145      7.24045        -0.006492     -0.000465      0.002104
     -1.77096      5.90125      7.24653         0.005233      0.003970      0.008306
     -0.59121     -5.69355      8.20477        -0.004609     -0.009756      0.048683
      3.68350      0.91021      6.67147        -0.008299     -0.004797     -0.032350
      4.54111      3.40861      6.97362        -0.011581     -0.000051     -0.007221
     -4.62149     -1.81328      8.16661        -0.010037      0.004915      0.002929
     -1.88315     -0.24121      8.19999        -0.009267      0.002394     -0.002367
     -1.87523     -0.30059     11.36532        -0.010277      0.001470     -0.004417
     -0.68182      5.05177      6.40026        -0.007068      0.002763      0.002154
     -0.58820      1.94708      6.49278         0.006590     -0.006722      0.002722
     -0.54538      1.96597      3.33110        -0.003496      0.001034     -0.006409
      0.72577     -1.93091      8.20499        -0.005149     -0.000134     -0.004282
      0.75863     -1.92857     11.42188        -0.006712      0.001500     -0.006800
      0.86503     -5.00336      8.29406        -0.008335     -0.001211      0.015657
      2.05988      0.25415      3.40353        -0.029673      0.011158     -0.004791
      4.91334      1.88276      6.47664        -0.007888     -0.000464     -0.005370
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61755827 eV

  ML energy  without entropy=     -320.61755827  ML energy(sigma->0) =     -320.61755827

      MLFF:  cpu time      0.0101: real time      0.0154
     LOOP+:  cpu time      0.0101: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.82045231 E(eV): -.32061756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1030  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63772   -13.07241   -14.61720     0.82740    -1.29094    -0.52271
  in kB     -27.15718   -26.03146   -29.10764     1.64762    -2.57068    -1.04090
  external pressure =      -27.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.43 kB
  Total+kin.   -27.157     -26.031     -29.108       1.648      -2.571      -1.041
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10603      0.25507      6.51261        -0.024593      0.002449     -0.000090
      0.38303     -4.03064      4.78114         0.024917      0.031237      0.006314
      1.33617     -3.01417      4.72515         0.137582     -0.084513     -0.013674
      0.88172     -1.99151      4.82920         0.081198      0.006452     -0.019298
     -2.11885      3.81230      8.64272         0.039933     -0.059431      0.000315
      2.03016     -3.11169      5.57864         0.024668     -0.039530      0.002438
     -5.04434     -1.68720      9.73394        -0.004096      0.004070      0.002720
     -4.22494     -3.35521      7.84058        -0.007779      0.002430      0.005699
     -3.35224     -0.84666      7.87131        -0.004919      0.001266     -0.000858
     -1.77537      0.13640      9.79256        -0.009639      0.005525     -0.001514
     -1.75348      1.37043      2.43859        -0.014946      0.000666      0.013767
     -1.74113      1.14852      7.36221        -0.001347     -0.000122     -0.003985
     -0.94726      1.81476      4.90165         0.023114     -0.009402      0.001133
     -0.81197      3.52039      6.92852        -0.009382     -0.001023      0.002734
     -0.74909     -1.32757      7.78490        -0.002050      0.003765      0.004303
     -0.52954     -1.03823     11.88656        -0.003140      0.004139     -0.005933
     -4.39817      2.04700      9.66938        -0.033473      0.104275      0.010298
      0.71005     -3.49600      7.68401        -0.012744     -0.003232      0.007154
      0.83351      5.58191      6.67648        -0.001570     -0.004955     -0.001322
      0.78811      1.14171      2.94044         0.000399      0.014224     -0.028618
      0.89298     -1.84828      9.81482         0.005130      0.005424     -0.002822
      0.88097      1.45293      6.84681         0.002066      0.008880      0.024923
      1.44005     -4.94501      9.80377         0.013146      0.002216      0.002436
      1.91771     -1.18326      7.47078        -0.003686     -0.004805     -0.010124
      1.83738     -0.36132      4.87170        -0.086921      0.004777     -0.002901
     -2.07933      1.07758     12.21221        -0.014536     -0.000436     -0.001606
     -5.86099     -1.31146      7.24046        -0.006510     -0.000463      0.002117
     -1.77095      5.90126      7.24655         0.005250      0.004002      0.008307
     -0.59122     -5.69358      8.20492        -0.004630     -0.009753      0.048814
      3.68347      0.91020      6.67137        -0.008314     -0.004806     -0.032448
      4.54107      3.40861      6.97360        -0.011596     -0.000058     -0.007233
     -4.62150     -1.81327      8.16661        -0.010059      0.004911      0.002934
     -1.88316     -0.24121      8.19998        -0.009284      0.002390     -0.002375
     -1.87524     -0.30059     11.36531        -0.010303      0.001459     -0.004438
     -0.68183      5.05177      6.40026        -0.007091      0.002736      0.002179
     -0.58819      1.94707      6.49279         0.006590     -0.006712      0.002711
     -0.54539      1.96597      3.33109        -0.003522      0.001065     -0.006435
      0.72576     -1.93091      8.20499        -0.005159     -0.000136     -0.004283
      0.75862     -1.92856     11.42187        -0.006727      0.001496     -0.006806
      0.86501     -5.00337      8.29409        -0.008350     -0.001211      0.015699
      2.05983      0.25417      3.40352        -0.029737      0.011208     -0.004841
      4.91333      1.88276      6.47663        -0.007887     -0.000474     -0.005391
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61799037 eV

  ML energy  without entropy=     -320.61799037  ML energy(sigma->0) =     -320.61799037

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.82256160 E(eV): -.32061799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1031  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63902   -13.07406   -14.61803     0.82525    -1.29070    -0.52242
  in kB     -27.15976   -26.03475   -29.10930     1.64335    -2.57021    -1.04030
  external pressure =      -27.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.43 kB
  Total+kin.   -27.160     -26.035     -29.109       1.643      -2.570      -1.040
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10599      0.25507      6.51261        -0.024649      0.002459     -0.000055
      0.38313     -4.03052      4.78117         0.024961      0.031362      0.006317
      1.33672     -3.01451      4.72510         0.137883     -0.084755     -0.013709
      0.88303     -1.99140      4.82889         0.081405      0.006423     -0.019330
     -2.11820      3.81134      8.64272         0.039985     -0.059598      0.000321
      2.03056     -3.11233      5.57868         0.024708     -0.039657      0.002440
     -5.04435     -1.68719      9.73394        -0.004102      0.004014      0.002732
     -4.22497     -3.35520      7.84060        -0.007793      0.002436      0.005670
     -3.35225     -0.84666      7.87130        -0.004934      0.001270     -0.000842
     -1.77540      0.13642      9.79256        -0.009645      0.005541     -0.001521
     -1.75352      1.37043      2.43863        -0.014976      0.000649      0.013799
     -1.74114      1.14852      7.36220        -0.001340     -0.000144     -0.004016
     -0.94719      1.81473      4.90165         0.023135     -0.009350      0.001129
     -0.81199      3.52039      6.92853        -0.009419     -0.001030      0.002805
     -0.74909     -1.32756      7.78492        -0.002061      0.003754      0.004316
     -0.52955     -1.03822     11.88654        -0.003150      0.004141     -0.005943
     -4.39827      2.04731      9.66941        -0.033558      0.104604      0.010340
      0.71001     -3.49601      7.68403        -0.012748     -0.003237      0.007171
      0.83351      5.58190      6.67648        -0.001572     -0.004984     -0.001343
      0.78811      1.14175      2.94035         0.000396      0.014270     -0.028651
      0.89299     -1.84826      9.81481         0.005140      0.005431     -0.002822
      0.88098      1.45296      6.84688         0.002073      0.008918      0.024934
      1.44009     -4.94501      9.80378         0.013194      0.002223      0.002440
      1.91770     -1.18327      7.47075        -0.003693     -0.004788     -0.010111
      1.83712     -0.36131      4.87169        -0.087048      0.004791     -0.002929
     -2.07937      1.07758     12.21221        -0.014587     -0.000447     -0.001616
     -5.86101     -1.31146      7.24047        -0.006528     -0.000460      0.002130
     -1.77093      5.90127      7.24658         0.005267      0.004034      0.008307
     -0.59124     -5.69361      8.20506        -0.004651     -0.009750      0.048944
      3.68345      0.91018      6.67127        -0.008330     -0.004814     -0.032545
      4.54104      3.40861      6.97358        -0.011611     -0.000065     -0.007245
     -4.62152     -1.81326      8.16662        -0.010081      0.004907      0.002940
     -1.88318     -0.24121      8.19998        -0.009302      0.002387     -0.002382
     -1.87526     -0.30059     11.36530        -0.010330      0.001448     -0.004458
     -0.68184      5.05178      6.40026        -0.007115      0.002708      0.002204
     -0.58818      1.94706      6.49279         0.006589     -0.006702      0.002700
     -0.54539      1.96598      3.33108        -0.003549      0.001096     -0.006461
      0.72575     -1.93091      8.20498        -0.005170     -0.000138     -0.004285
      0.75861     -1.92856     11.42186        -0.006742      0.001491     -0.006812
      0.86500     -5.00337      8.29412        -0.008365     -0.001211      0.015740
      2.05978      0.25419      3.40351        -0.029801      0.011258     -0.004892
      4.91332      1.88276      6.47663        -0.007887     -0.000484     -0.005412
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61842314 eV

  ML energy  without entropy=     -320.61842314  ML energy(sigma->0) =     -320.61842314

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.82466912 E(eV): -.32061842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1032  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64031   -13.07571   -14.61885     0.82311    -1.29046    -0.52212
  in kB     -27.16234   -26.03804   -29.11094     1.63909    -2.56974    -1.03971
  external pressure =      -27.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.44 kB
  Total+kin.   -27.162     -26.038     -29.111       1.639      -2.570      -1.040
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10595      0.25508      6.51261        -0.024705      0.002469     -0.000021
      0.38323     -4.03039      4.78119         0.025006      0.031487      0.006320
      1.33728     -3.01485      4.72504         0.138184     -0.084997     -0.013743
      0.88434     -1.99130      4.82858         0.081611      0.006394     -0.019361
     -2.11756      3.81038      8.64273         0.040037     -0.059763      0.000328
      2.03096     -3.11296      5.57872         0.024749     -0.039783      0.002441
     -5.04436     -1.68717      9.73395        -0.004108      0.003958      0.002743
     -4.22499     -3.35519      7.84061        -0.007808      0.002442      0.005640
     -3.35227     -0.84665      7.87130        -0.004949      0.001275     -0.000826
     -1.77543      0.13644      9.79255        -0.009651      0.005556     -0.001527
     -1.75357      1.37043      2.43867        -0.015006      0.000631      0.013832
     -1.74114      1.14852      7.36219        -0.001333     -0.000165     -0.004048
     -0.94712      1.81470      4.90166         0.023156     -0.009298      0.001125
     -0.81202      3.52038      6.92853        -0.009456     -0.001037      0.002875
     -0.74910     -1.32755      7.78493        -0.002072      0.003742      0.004330
     -0.52956     -1.03821     11.88652        -0.003160      0.004143     -0.005953
     -4.39837      2.04763      9.66944        -0.033643      0.104933      0.010381
      0.70997     -3.49602      7.68405        -0.012752     -0.003241      0.007188
      0.83350      5.58188      6.67647        -0.001573     -0.005013     -0.001364
      0.78811      1.14179      2.94026         0.000394      0.014315     -0.028683
      0.89301     -1.84825      9.81480         0.005149      0.005437     -0.002823
      0.88098      1.45298      6.84696         0.002080      0.008955      0.024946
      1.44013     -4.94500      9.80378         0.013242      0.002230      0.002443
      1.91769     -1.18329      7.47072        -0.003700     -0.004771     -0.010098
      1.83686     -0.36129      4.87168        -0.087173      0.004805     -0.002958
     -2.07941      1.07758     12.21220        -0.014637     -0.000457     -0.001627
     -5.86103     -1.31146      7.24047        -0.006547     -0.000458      0.002144
     -1.77092      5.90128      7.24660         0.005284      0.004066      0.008308
     -0.59125     -5.69363      8.20521        -0.004673     -0.009746      0.049073
      3.68342      0.91017      6.67117        -0.008346     -0.004823     -0.032642
      4.54100      3.40861      6.97356        -0.011626     -0.000072     -0.007257
     -4.62154     -1.81325      8.16662        -0.010103      0.004904      0.002945
     -1.88319     -0.24120      8.19997        -0.009320      0.002383     -0.002389
     -1.87528     -0.30058     11.36529        -0.010357      0.001436     -0.004478
     -0.68186      5.05178      6.40027        -0.007138      0.002681      0.002229
     -0.58817      1.94705      6.49279         0.006589     -0.006692      0.002689
     -0.54540      1.96598      3.33106        -0.003575      0.001127     -0.006486
      0.72575     -1.93091      8.20497        -0.005181     -0.000141     -0.004286
      0.75859     -1.92856     11.42185        -0.006757      0.001487     -0.006817
      0.86499     -5.00337      8.29414        -0.008381     -0.001211      0.015782
      2.05973      0.25421      3.40350        -0.029865      0.011307     -0.004942
      4.91330      1.88276      6.47662        -0.007886     -0.000494     -0.005433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61885657 eV

  ML energy  without entropy=     -320.61885657  ML energy(sigma->0) =     -320.61885657

      MLFF:  cpu time      0.0102: real time      0.0161
     LOOP+:  cpu time      0.0102: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.82677479 E(eV): -.32061886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1033  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64160   -13.07736   -14.61968     0.82097    -1.29023    -0.52183
  in kB     -27.16491   -26.04133   -29.11258     1.63483    -2.56926    -1.03913
  external pressure =      -27.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.44 kB
  Total+kin.   -27.165     -26.041     -29.113       1.635      -2.569      -1.039
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10590      0.25508      6.51261        -0.024761      0.002478      0.000014
      0.38333     -4.03027      4.78122         0.025052      0.031611      0.006323
      1.33783     -3.01519      4.72499         0.138483     -0.085238     -0.013777
      0.88565     -1.99119      4.82827         0.081816      0.006365     -0.019391
     -2.11692      3.80942      8.64273         0.040088     -0.059928      0.000335
      2.03136     -3.11360      5.57876         0.024789     -0.039909      0.002443
     -5.04437     -1.68716      9.73396        -0.004114      0.003902      0.002754
     -4.22501     -3.35518      7.84063        -0.007823      0.002448      0.005611
     -3.35228     -0.84665      7.87130        -0.004964      0.001279     -0.000809
     -1.77546      0.13645      9.79255        -0.009658      0.005572     -0.001534
     -1.75361      1.37044      2.43871        -0.015036      0.000614      0.013865
     -1.74115      1.14852      7.36217        -0.001326     -0.000187     -0.004079
     -0.94705      1.81467      4.90166         0.023177     -0.009246      0.001121
     -0.81205      3.52038      6.92854        -0.009493     -0.001044      0.002946
     -0.74911     -1.32753      7.78494        -0.002083      0.003731      0.004344
     -0.52957     -1.03819     11.88650        -0.003170      0.004145     -0.005963
     -4.39847      2.04794      9.66948        -0.033726      0.105262      0.010422
      0.70993     -3.49603      7.68407        -0.012756     -0.003246      0.007205
      0.83350      5.58187      6.67647        -0.001575     -0.005042     -0.001385
      0.78811      1.14184      2.94018         0.000392      0.014361     -0.028715
      0.89302     -1.84823      9.81479         0.005159      0.005443     -0.002824
      0.88099      1.45301      6.84703         0.002086      0.008992      0.024958
      1.44017     -4.94499      9.80379         0.013290      0.002236      0.002447
      1.91768     -1.18330      7.47069        -0.003706     -0.004754     -0.010085
      1.83660     -0.36128      4.87168        -0.087296      0.004818     -0.002987
     -2.07946      1.07758     12.21220        -0.014688     -0.000468     -0.001637
     -5.86104     -1.31146      7.24048        -0.006565     -0.000456      0.002157
     -1.77090      5.90130      7.24663         0.005301      0.004097      0.008308
     -0.59126     -5.69366      8.20536        -0.004694     -0.009743      0.049202
      3.68340      0.91015      6.67107        -0.008362     -0.004832     -0.032738
      4.54097      3.40861      6.97353        -0.011642     -0.000079     -0.007270
     -4.62156     -1.81325      8.16663        -0.010126      0.004900      0.002951
     -1.88321     -0.24120      8.19997        -0.009338      0.002380     -0.002396
     -1.87530     -0.30058     11.36528        -0.010383      0.001425     -0.004498
     -0.68187      5.05179      6.40027        -0.007161      0.002653      0.002254
     -0.58816      1.94704      6.49280         0.006588     -0.006682      0.002678
     -0.54540      1.96598      3.33105        -0.003601      0.001159     -0.006512
      0.72574     -1.93091      8.20497        -0.005191     -0.000143     -0.004288
      0.75858     -1.92856     11.42184        -0.006772      0.001483     -0.006823
      0.86497     -5.00337      8.29417        -0.008396     -0.001211      0.015823
      2.05968      0.25423      3.40349        -0.029928      0.011356     -0.004993
      4.91329      1.88276      6.47661        -0.007885     -0.000503     -0.005454
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61929066 eV

  ML energy  without entropy=     -320.61929066  ML energy(sigma->0) =     -320.61929066

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.82887871 E(eV): -.32061929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1034  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64289   -13.07902   -14.62049     0.81883    -1.28999    -0.52153
  in kB     -27.16748   -26.04463   -29.11421     1.63056    -2.56879    -1.03854
  external pressure =      -27.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.44 kB
  Total+kin.   -27.167     -26.045     -29.114       1.631      -2.569      -1.039
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10586      0.25509      6.51261        -0.024817      0.002488      0.000048
      0.38343     -4.03014      4.78124         0.025098      0.031735      0.006325
      1.33838     -3.01553      4.72493         0.138781     -0.085478     -0.013810
      0.88696     -1.99109      4.82796         0.082020      0.006335     -0.019422
     -2.11627      3.80847      8.64274         0.040139     -0.060091      0.000341
      2.03175     -3.11424      5.57880         0.024828     -0.040035      0.002445
     -5.04439     -1.68715      9.73397        -0.004120      0.003846      0.002765
     -4.22504     -3.35518      7.84065        -0.007837      0.002454      0.005581
     -3.35230     -0.84665      7.87129        -0.004980      0.001284     -0.000793
     -1.77549      0.13647      9.79254        -0.009664      0.005588     -0.001541
     -1.75366      1.37044      2.43876        -0.015067      0.000596      0.013897
     -1.74115      1.14852      7.36216        -0.001319     -0.000209     -0.004110
     -0.94698      1.81465      4.90166         0.023197     -0.009194      0.001117
     -0.81208      3.52038      6.92855        -0.009529     -0.001051      0.003016
     -0.74911     -1.32752      7.78495        -0.002094      0.003719      0.004357
     -0.52958     -1.03818     11.88648        -0.003180      0.004146     -0.005972
     -4.39857      2.04826      9.66951        -0.033810      0.105591      0.010462
      0.70989     -3.49604      7.68409        -0.012760     -0.003250      0.007222
      0.83349      5.58185      6.67646        -0.001576     -0.005071     -0.001406
      0.78811      1.14188      2.94009         0.000390      0.014406     -0.028747
      0.89304     -1.84821      9.81478         0.005169      0.005449     -0.002825
      0.88100      1.45304      6.84711         0.002093      0.009029      0.024970
      1.44021     -4.94499      9.80380         0.013338      0.002242      0.002450
      1.91767     -1.18331      7.47066        -0.003712     -0.004736     -0.010071
      1.83633     -0.36127      4.87167        -0.087417      0.004831     -0.003016
     -2.07950      1.07758     12.21219        -0.014739     -0.000479     -0.001647
     -5.86106     -1.31146      7.24049        -0.006583     -0.000453      0.002170
     -1.77089      5.90131      7.24665         0.005317      0.004129      0.008309
     -0.59128     -5.69369      8.20551        -0.004715     -0.009739      0.049331
      3.68337      0.91014      6.67098        -0.008379     -0.004841     -0.032834
      4.54093      3.40861      6.97351        -0.011657     -0.000086     -0.007282
     -4.62157     -1.81324      8.16663        -0.010148      0.004896      0.002956
     -1.88323     -0.24119      8.19997        -0.009356      0.002376     -0.002402
     -1.87532     -0.30058     11.36528        -0.010410      0.001414     -0.004518
     -0.68188      5.05179      6.40028        -0.007184      0.002626      0.002279
     -0.58815      1.94703      6.49280         0.006588     -0.006672      0.002667
     -0.54541      1.96598      3.33104        -0.003628      0.001190     -0.006538
      0.72573     -1.93091      8.20496        -0.005202     -0.000145     -0.004289
      0.75857     -1.92855     11.42183        -0.006786      0.001479     -0.006829
      0.86496     -5.00338      8.29420        -0.008412     -0.001211      0.015864
      2.05963      0.25425      3.40349        -0.029992      0.011405     -0.005043
      4.91328      1.88276      6.47660        -0.007885     -0.000513     -0.005474
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.61972540 eV

  ML energy  without entropy=     -320.61972540  ML energy(sigma->0) =     -320.61972540

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.83098082 E(eV): -.32061973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1035  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64418   -13.08068   -14.62131     0.81669    -1.28975    -0.52124
  in kB     -27.17004   -26.04793   -29.11583     1.62630    -2.56832    -1.03797
  external pressure =      -27.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.44 kB
  Total+kin.   -27.170     -26.048     -29.116       1.626      -2.568      -1.038
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10581      0.25509      6.51261        -0.024872      0.002496      0.000082
      0.38353     -4.03001      4.78127         0.025145      0.031859      0.006328
      1.33894     -3.01587      4.72488         0.139079     -0.085718     -0.013843
      0.88826     -1.99099      4.82765         0.082222      0.006304     -0.019451
     -2.11563      3.80751      8.64274         0.040189     -0.060254      0.000348
      2.03215     -3.11488      5.57883         0.024868     -0.040160      0.002446
     -5.04440     -1.68714      9.73398        -0.004126      0.003790      0.002776
     -4.22506     -3.35517      7.84067        -0.007852      0.002460      0.005551
     -3.35231     -0.84664      7.87129        -0.004995      0.001288     -0.000777
     -1.77551      0.13649      9.79254        -0.009670      0.005604     -0.001548
     -1.75370      1.37044      2.43880        -0.015097      0.000579      0.013930
     -1.74115      1.14851      7.36215        -0.001312     -0.000230     -0.004142
     -0.94691      1.81462      4.90167         0.023218     -0.009142      0.001113
     -0.81211      3.52037      6.92856        -0.009565     -0.001058      0.003086
     -0.74912     -1.32751      7.78497        -0.002106      0.003708      0.004371
     -0.52959     -1.03817     11.88647        -0.003191      0.004148     -0.005982
     -4.39867      2.04857      9.66954        -0.033892      0.105920      0.010503
      0.70985     -3.49605      7.68411        -0.012764     -0.003254      0.007238
      0.83349      5.58184      6.67646        -0.001578     -0.005100     -0.001427
      0.78811      1.14192      2.94000         0.000388      0.014452     -0.028779
      0.89306     -1.84820      9.81477         0.005179      0.005456     -0.002825
      0.88100      1.45306      6.84718         0.002099      0.009066      0.024982
      1.44025     -4.94498      9.80380         0.013386      0.002249      0.002454
      1.91766     -1.18333      7.47063        -0.003719     -0.004720     -0.010058
      1.83607     -0.36125      4.87166        -0.087536      0.004842     -0.003046
     -2.07955      1.07758     12.21219        -0.014790     -0.000489     -0.001657
     -5.86108     -1.31146      7.24049        -0.006601     -0.000451      0.002183
     -1.77087      5.90132      7.24668         0.005334      0.004160      0.008309
     -0.59129     -5.69372      8.20565        -0.004737     -0.009736      0.049458
      3.68335      0.91013      6.67088        -0.008395     -0.004849     -0.032930
      4.54090      3.40861      6.97349        -0.011671     -0.000093     -0.007294
     -4.62159     -1.81323      8.16664        -0.010170      0.004892      0.002962
     -1.88324     -0.24119      8.19996        -0.009375      0.002373     -0.002409
     -1.87533     -0.30058     11.36527        -0.010437      0.001403     -0.004538
     -0.68189      5.05180      6.40028        -0.007208      0.002599      0.002303
     -0.58814      1.94701      6.49281         0.006587     -0.006662      0.002656
     -0.54542      1.96598      3.33103        -0.003654      0.001221     -0.006563
      0.72572     -1.93091      8.20495        -0.005213     -0.000148     -0.004291
      0.75856     -1.92855     11.42181        -0.006801      0.001475     -0.006835
      0.86494     -5.00338      8.29422        -0.008428     -0.001212      0.015905
      2.05957      0.25426      3.40348        -0.030055      0.011453     -0.005093
      4.91326      1.88276      6.47659        -0.007885     -0.000523     -0.005495
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62016081 eV

  ML energy  without entropy=     -320.62016081  ML energy(sigma->0) =     -320.62016081

      MLFF:  cpu time      0.0144: real time      0.0146
     LOOP+:  cpu time      0.0144: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.83308121 E(eV): -.32062016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1036  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64546   -13.08234   -14.62212     0.81455    -1.28951    -0.52096
  in kB     -27.17259   -26.05124   -29.11745     1.62204    -2.56784    -1.03740
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.45 kB
  Total+kin.   -27.172     -26.051     -29.117       1.622      -2.568      -1.037
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10577      0.25510      6.51261        -0.024928      0.002505      0.000115
      0.38363     -4.02989      4.78129         0.025192      0.031982      0.006330
      1.33949     -3.01621      4.72482         0.139375     -0.085956     -0.013875
      0.88957     -1.99089      4.82734         0.082423      0.006273     -0.019481
     -2.11500      3.80655      8.64275         0.040239     -0.060415      0.000355
      2.03254     -3.11551      5.57887         0.024908     -0.040285      0.002448
     -5.04441     -1.68713      9.73399        -0.004132      0.003734      0.002787
     -4.22509     -3.35516      7.84068        -0.007867      0.002466      0.005522
     -3.35233     -0.84664      7.87129        -0.005011      0.001293     -0.000761
     -1.77554      0.13650      9.79253        -0.009676      0.005619     -0.001554
     -1.75375      1.37044      2.43884        -0.015127      0.000561      0.013962
     -1.74116      1.14851      7.36214        -0.001305     -0.000252     -0.004173
     -0.94684      1.81459      4.90167         0.023239     -0.009090      0.001109
     -0.81214      3.52037      6.92857        -0.009600     -0.001065      0.003155
     -0.74913     -1.32750      7.78498        -0.002117      0.003697      0.004385
     -0.52960     -1.03816     11.88645        -0.003201      0.004150     -0.005992
     -4.39877      2.04889      9.66957        -0.033974      0.106249      0.010543
      0.70982     -3.49606      7.68414        -0.012769     -0.003259      0.007255
      0.83348      5.58182      6.67646        -0.001579     -0.005129     -0.001449
      0.78811      1.14197      2.93992         0.000386      0.014497     -0.028810
      0.89307     -1.84818      9.81477         0.005189      0.005462     -0.002826
      0.88101      1.45309      6.84726         0.002105      0.009103      0.024994
      1.44029     -4.94497      9.80381         0.013433      0.002255      0.002457
      1.91765     -1.18334      7.47060        -0.003725     -0.004703     -0.010044
      1.83581     -0.36124      4.87165        -0.087654      0.004854     -0.003076
     -2.07959      1.07758     12.21218        -0.014840     -0.000500     -0.001667
     -5.86110     -1.31146      7.24050        -0.006619     -0.000449      0.002196
     -1.77085      5.90133      7.24670         0.005350      0.004192      0.008308
     -0.59131     -5.69375      8.20580        -0.004758     -0.009732      0.049586
      3.68332      0.91011      6.67078        -0.008411     -0.004858     -0.033025
      4.54086      3.40861      6.97347        -0.011686     -0.000100     -0.007306
     -4.62161     -1.81322      8.16664        -0.010193      0.004889      0.002968
     -1.88326     -0.24118      8.19996        -0.009394      0.002370     -0.002415
     -1.87535     -0.30057     11.36526        -0.010463      0.001392     -0.004558
     -0.68190      5.05180      6.40028        -0.007231      0.002571      0.002328
     -0.58812      1.94700      6.49281         0.006586     -0.006652      0.002645
     -0.54542      1.96599      3.33102        -0.003680      0.001252     -0.006589
      0.72571     -1.93091      8.20494        -0.005224     -0.000150     -0.004292
      0.75855     -1.92855     11.42180        -0.006816      0.001471     -0.006841
      0.86493     -5.00338      8.29425        -0.008444     -0.001212      0.015946
      2.05952      0.25428      3.40347        -0.030119      0.011501     -0.005144
      4.91325      1.88276      6.47658        -0.007884     -0.000533     -0.005515
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62059685 eV

  ML energy  without entropy=     -320.62059685  ML energy(sigma->0) =     -320.62059685

      MLFF:  cpu time      0.0158: real time      0.0206
     LOOP+:  cpu time      0.0158: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.83517982 E(eV): -.32062060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1037  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64674   -13.08400   -14.62293     0.81241    -1.28927    -0.52067
  in kB     -27.17514   -26.05455   -29.11906     1.61778    -2.56736    -1.03683
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.45 kB
  Total+kin.   -27.175     -26.054     -29.119       1.618      -2.567      -1.037
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10573      0.25510      6.51261        -0.024983      0.002513      0.000149
      0.38373     -4.02976      4.78132         0.025240      0.032105      0.006332
      1.34004     -3.01655      4.72477         0.139671     -0.086194     -0.013907
      0.89087     -1.99079      4.82703         0.082624      0.006242     -0.019509
     -2.11436      3.80560      8.64275         0.040289     -0.060576      0.000362
      2.03294     -3.11615      5.57891         0.024947     -0.040409      0.002450
     -5.04442     -1.68712      9.73399        -0.004138      0.003678      0.002797
     -4.22511     -3.35515      7.84070        -0.007882      0.002472      0.005492
     -3.35234     -0.84663      7.87129        -0.005026      0.001297     -0.000745
     -1.77557      0.13652      9.79253        -0.009682      0.005635     -0.001561
     -1.75379      1.37044      2.43888        -0.015157      0.000544      0.013994
     -1.74116      1.14851      7.36213        -0.001299     -0.000273     -0.004204
     -0.94677      1.81456      4.90167         0.023259     -0.009037      0.001104
     -0.81216      3.52037      6.92858        -0.009635     -0.001072      0.003225
     -0.74913     -1.32749      7.78499        -0.002129      0.003685      0.004399
     -0.52961     -1.03814     11.88643        -0.003211      0.004152     -0.006002
     -4.39887      2.04920      9.66960        -0.034056      0.106577      0.010582
      0.70978     -3.49607      7.68416        -0.012773     -0.003263      0.007272
      0.83348      5.58181      6.67645        -0.001581     -0.005157     -0.001470
      0.78812      1.14201      2.93983         0.000384      0.014543     -0.028842
      0.89309     -1.84817      9.81476         0.005199      0.005468     -0.002827
      0.88102      1.45312      6.84733         0.002112      0.009139      0.025006
      1.44033     -4.94497      9.80382         0.013480      0.002261      0.002461
      1.91763     -1.18336      7.47057        -0.003731     -0.004686     -0.010029
      1.83555     -0.36122      4.87164        -0.087769      0.004864     -0.003105
     -2.07963      1.07757     12.21218        -0.014891     -0.000510     -0.001678
     -5.86112     -1.31147      7.24051        -0.006637     -0.000446      0.002209
     -1.77084      5.90135      7.24673         0.005366      0.004223      0.008308
     -0.59132     -5.69378      8.20595        -0.004779     -0.009729      0.049712
      3.68330      0.91010      6.67068        -0.008427     -0.004867     -0.033120
      4.54083      3.40861      6.97345        -0.011701     -0.000107     -0.007318
     -4.62163     -1.81321      8.16665        -0.010215      0.004885      0.002973
     -1.88327     -0.24118      8.19995        -0.009413      0.002367     -0.002421
     -1.87537     -0.30057     11.36525        -0.010490      0.001381     -0.004578
     -0.68192      5.05181      6.40029        -0.007254      0.002544      0.002353
     -0.58811      1.94699      6.49282         0.006585     -0.006641      0.002634
     -0.54543      1.96599      3.33101        -0.003707      0.001283     -0.006615
      0.72570     -1.93091      8.20494        -0.005235     -0.000152     -0.004294
      0.75854     -1.92855     11.42179        -0.006831      0.001467     -0.006847
      0.86491     -5.00338      8.29428        -0.008460     -0.001212      0.015987
      2.05947      0.25430      3.40346        -0.030182      0.011549     -0.005194
      4.91324      1.88276      6.47657        -0.007884     -0.000543     -0.005536
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62103355 eV

  ML energy  without entropy=     -320.62103355  ML energy(sigma->0) =     -320.62103355

      MLFF:  cpu time      0.0144: real time      0.0178
     LOOP+:  cpu time      0.0144: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.83727672 E(eV): -.32062103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1038  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64802   -13.08567   -14.62373     0.81027    -1.28903    -0.52039
  in kB     -27.17769   -26.05786   -29.12066     1.61351    -2.56689    -1.03627
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.45 kB
  Total+kin.   -27.178     -26.058     -29.121       1.613      -2.567      -1.036
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10568      0.25511      6.51261        -0.025037      0.002521      0.000182
      0.38383     -4.02963      4.78134         0.025289      0.032227      0.006334
      1.34059     -3.01689      4.72471         0.139966     -0.086431     -0.013938
      0.89218     -1.99069      4.82672         0.082823      0.006210     -0.019538
     -2.11372      3.80464      8.64276         0.040337     -0.060735      0.000370
      2.03333     -3.11679      5.57895         0.024986     -0.040533      0.002452
     -5.04443     -1.68711      9.73400        -0.004144      0.003622      0.002808
     -4.22513     -3.35515      7.84071        -0.007896      0.002479      0.005462
     -3.35236     -0.84663      7.87129        -0.005042      0.001302     -0.000729
     -1.77560      0.13654      9.79252        -0.009688      0.005651     -0.001567
     -1.75384      1.37044      2.43892        -0.015187      0.000526      0.014026
     -1.74117      1.14851      7.36211        -0.001292     -0.000294     -0.004235
     -0.94670      1.81454      4.90168         0.023279     -0.008985      0.001100
     -0.81219      3.52036      6.92859        -0.009670     -0.001079      0.003294
     -0.74914     -1.32748      7.78501        -0.002140      0.003674      0.004413
     -0.52962     -1.03813     11.88641        -0.003221      0.004154     -0.006011
     -4.39897      2.04952      9.66963        -0.034136      0.106906      0.010622
      0.70974     -3.49607      7.68418        -0.012777     -0.003267      0.007288
      0.83347      5.58179      6.67645        -0.001582     -0.005186     -0.001491
      0.78812      1.14205      2.93975         0.000382      0.014588     -0.028873
      0.89310     -1.84815      9.81475         0.005209      0.005474     -0.002827
      0.88102      1.45315      6.84740         0.002118      0.009175      0.025018
      1.44037     -4.94496      9.80383         0.013528      0.002267      0.002464
      1.91762     -1.18337      7.47054        -0.003737     -0.004669     -0.010015
      1.83529     -0.36121      4.87163        -0.087883      0.004874     -0.003136
     -2.07968      1.07757     12.21217        -0.014941     -0.000520     -0.001688
     -5.86114     -1.31147      7.24051        -0.006655     -0.000444      0.002223
     -1.77082      5.90136      7.24675         0.005382      0.004254      0.008308
     -0.59133     -5.69381      8.20609        -0.004801     -0.009725      0.049838
      3.68327      0.91008      6.67058        -0.008443     -0.004875     -0.033215
      4.54079      3.40861      6.97343        -0.011716     -0.000114     -0.007331
     -4.62164     -1.81320      8.16665        -0.010238      0.004882      0.002979
     -1.88329     -0.24118      8.19995        -0.009432      0.002364     -0.002427
     -1.87539     -0.30057     11.36525        -0.010517      0.001370     -0.004598
     -0.68193      5.05181      6.40029        -0.007277      0.002517      0.002378
     -0.58810      1.94698      6.49282         0.006584     -0.006631      0.002623
     -0.54544      1.96599      3.33100        -0.003733      0.001315     -0.006641
      0.72569     -1.93092      8.20493        -0.005245     -0.000155     -0.004295
      0.75852     -1.92854     11.42178        -0.006846      0.001463     -0.006852
      0.86490     -5.00338      8.29431        -0.008476     -0.001213      0.016027
      2.05942      0.25432      3.40345        -0.030245      0.011596     -0.005244
      4.91322      1.88276      6.47656        -0.007884     -0.000553     -0.005556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62147089 eV

  ML energy  without entropy=     -320.62147089  ML energy(sigma->0) =     -320.62147089

      MLFF:  cpu time      0.0182: real time      0.0184
     LOOP+:  cpu time      0.0182: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.83937188 E(eV): -.32062147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1039  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64929   -13.08733   -14.62453     0.80813    -1.28879    -0.52011
  in kB     -27.18023   -26.06118   -29.12225     1.60925    -2.56641    -1.03571
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.45 kB
  Total+kin.   -27.180     -26.061     -29.122       1.609      -2.566      -1.036
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10564      0.25511      6.51261        -0.025092      0.002528      0.000215
      0.38393     -4.02951      4.78137         0.025338      0.032349      0.006335
      1.34114     -3.01723      4.72466         0.140259     -0.086667     -0.013969
      0.89348     -1.99059      4.82642         0.083021      0.006178     -0.019565
     -2.11309      3.80369      8.64277         0.040386     -0.060894      0.000377
      2.03372     -3.11742      5.57899         0.025025     -0.040656      0.002454
     -5.04445     -1.68709      9.73401        -0.004150      0.003566      0.002819
     -4.22516     -3.35514      7.84073        -0.007911      0.002485      0.005433
     -3.35237     -0.84663      7.87128        -0.005057      0.001306     -0.000713
     -1.77563      0.13655      9.79252        -0.009694      0.005667     -0.001574
     -1.75388      1.37045      2.43896        -0.015216      0.000509      0.014059
     -1.74117      1.14851      7.36210        -0.001286     -0.000316     -0.004266
     -0.94663      1.81451      4.90168         0.023299     -0.008933      0.001096
     -0.81222      3.52036      6.92860        -0.009704     -0.001086      0.003362
     -0.74914     -1.32747      7.78502        -0.002152      0.003663      0.004427
     -0.52963     -1.03812     11.88640        -0.003231      0.004156     -0.006021
     -4.39908      2.04983      9.66966        -0.034216      0.107234      0.010661
      0.70970     -3.49608      7.68420        -0.012781     -0.003272      0.007305
      0.83347      5.58178      6.67644        -0.001584     -0.005214     -0.001512
      0.78812      1.14209      2.93966         0.000380      0.014633     -0.028904
      0.89312     -1.84813      9.81474         0.005219      0.005480     -0.002828
      0.88103      1.45317      6.84748         0.002124      0.009210      0.025029
      1.44041     -4.94495      9.80383         0.013575      0.002273      0.002467
      1.91761     -1.18338      7.47051        -0.003743     -0.004652     -0.010001
      1.83503     -0.36119      4.87162        -0.087994      0.004883     -0.003166
     -2.07972      1.07757     12.21217        -0.014992     -0.000530     -0.001698
     -5.86116     -1.31147      7.24052        -0.006673     -0.000441      0.002236
     -1.77081      5.90137      7.24678         0.005398      0.004285      0.008307
     -0.59135     -5.69384      8.20624        -0.004822     -0.009722      0.049963
      3.68325      0.91007      6.67049        -0.008459     -0.004884     -0.033309
      4.54076      3.40861      6.97340        -0.011731     -0.000121     -0.007343
     -4.62166     -1.81320      8.16666        -0.010260      0.004878      0.002984
     -1.88330     -0.24117      8.19995        -0.009452      0.002361     -0.002432
     -1.87540     -0.30057     11.36524        -0.010544      0.001359     -0.004618
     -0.68194      5.05182      6.40029        -0.007301      0.002489      0.002402
     -0.58809      1.94697      6.49283         0.006584     -0.006621      0.002612
     -0.54544      1.96599      3.33099        -0.003759      0.001346     -0.006667
      0.72568     -1.93092      8.20492        -0.005256     -0.000157     -0.004297
      0.75851     -1.92854     11.42177        -0.006861      0.001459     -0.006858
      0.86489     -5.00339      8.29433        -0.008493     -0.001214      0.016068
      2.05937      0.25434      3.40344        -0.030307      0.011643     -0.005294
      4.91321      1.88275      6.47655        -0.007884     -0.000563     -0.005577
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62190889 eV

  ML energy  without entropy=     -320.62190889  ML energy(sigma->0) =     -320.62190889

      MLFF:  cpu time      0.0164: real time      0.0181
     LOOP+:  cpu time      0.0164: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.84146537 E(eV): -.32062191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1040  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65057   -13.08901   -14.62533     0.80599    -1.28855    -0.51983
  in kB     -27.18277   -26.06451   -29.12384     1.60499    -2.56593    -1.03515
  external pressure =      -27.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.46 kB
  Total+kin.   -27.183     -26.064     -29.124       1.605      -2.566      -1.035
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10560      0.25511      6.51261        -0.025147      0.002536      0.000247
      0.38403     -4.02938      4.78139         0.025388      0.032471      0.006337
      1.34169     -3.01757      4.72460         0.140552     -0.086902     -0.013999
      0.89478     -1.99049      4.82611         0.083217      0.006145     -0.019592
     -2.11245      3.80273      8.64277         0.040434     -0.061051      0.000384
      2.03412     -3.11806      5.57903         0.025064     -0.040779      0.002456
     -5.04446     -1.68708      9.73402        -0.004156      0.003510      0.002830
     -4.22518     -3.35513      7.84075        -0.007926      0.002491      0.005403
     -3.35239     -0.84662      7.87128        -0.005073      0.001311     -0.000697
     -1.77566      0.13657      9.79252        -0.009700      0.005683     -0.001580
     -1.75393      1.37045      2.43900        -0.015246      0.000491      0.014091
     -1.74117      1.14851      7.36209        -0.001279     -0.000337     -0.004296
     -0.94657      1.81448      4.90168         0.023319     -0.008881      0.001091
     -0.81225      3.52036      6.92861        -0.009738     -0.001093      0.003431
     -0.74915     -1.32746      7.78503        -0.002163      0.003652      0.004441
     -0.52964     -1.03811     11.88638        -0.003241      0.004157     -0.006031
     -4.39918      2.05015      9.66969        -0.034296      0.107562      0.010699
      0.70966     -3.49609      7.68422        -0.012785     -0.003276      0.007322
      0.83346      5.58176      6.67644        -0.001586     -0.005242     -0.001534
      0.78812      1.14214      2.93958         0.000378      0.014678     -0.028935
      0.89313     -1.84812      9.81473         0.005229      0.005486     -0.002829
      0.88103      1.45320      6.84755         0.002130      0.009246      0.025041
      1.44045     -4.94495      9.80384         0.013622      0.002279      0.002471
      1.91760     -1.18340      7.47048        -0.003749     -0.004635     -0.009986
      1.83477     -0.36118      4.87161        -0.088104      0.004891     -0.003196
     -2.07977      1.07757     12.21216        -0.015042     -0.000540     -0.001709
     -5.86118     -1.31147      7.24053        -0.006692     -0.000438      0.002249
     -1.77079      5.90138      7.24680         0.005414      0.004316      0.008306
     -0.59136     -5.69387      8.20639        -0.004844     -0.009718      0.050088
      3.68322      0.91005      6.67039        -0.008475     -0.004892     -0.033403
      4.54072      3.40861      6.97338        -0.011745     -0.000128     -0.007355
     -4.62168     -1.81319      8.16666        -0.010283      0.004875      0.002990
     -1.88332     -0.24117      8.19994        -0.009472      0.002359     -0.002438
     -1.87542     -0.30057     11.36523        -0.010570      0.001349     -0.004637
     -0.68195      5.05182      6.40030        -0.007324      0.002462      0.002427
     -0.58808      1.94696      6.49283         0.006583     -0.006610      0.002601
     -0.54545      1.96599      3.33098        -0.003786      0.001377     -0.006693
      0.72567     -1.93092      8.20491        -0.005267     -0.000160     -0.004298
      0.75850     -1.92854     11.42176        -0.006876      0.001455     -0.006864
      0.86487     -5.00339      8.29436        -0.008509     -0.001214      0.016109
      2.05932      0.25436      3.40343        -0.030370      0.011690     -0.005344
      4.91320      1.88275      6.47654        -0.007884     -0.000573     -0.005597
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62234751 eV

  ML energy  without entropy=     -320.62234751  ML energy(sigma->0) =     -320.62234751

      MLFF:  cpu time      0.0149: real time      0.0151
     LOOP+:  cpu time      0.0149: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.84355713 E(eV): -.32062235E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1041  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65184   -13.09068   -14.62612     0.80385    -1.28831    -0.51956
  in kB     -27.18529   -26.06784   -29.12542     1.60073    -2.56545    -1.03461
  external pressure =      -27.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.46 kB
  Total+kin.   -27.185     -26.068     -29.125       1.601      -2.565      -1.035
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10555      0.25512      6.51261        -0.025201      0.002542      0.000280
      0.38413     -4.02926      4.78142         0.025438      0.032592      0.006338
      1.34224     -3.01791      4.72455         0.140844     -0.087136     -0.014029
      0.89608     -1.99040      4.82580         0.083413      0.006111     -0.019619
     -2.11182      3.80178      8.64278         0.040481     -0.061208      0.000392
      2.03451     -3.11870      5.57907         0.025103     -0.040901      0.002458
     -5.04447     -1.68707      9.73403        -0.004162      0.003455      0.002841
     -4.22520     -3.35513      7.84076        -0.007941      0.002497      0.005373
     -3.35240     -0.84662      7.87128        -0.005089      0.001315     -0.000681
     -1.77569      0.13659      9.79251        -0.009706      0.005700     -0.001586
     -1.75397      1.37045      2.43904        -0.015276      0.000474      0.014123
     -1.74118      1.14851      7.36208        -0.001273     -0.000358     -0.004327
     -0.94650      1.81446      4.90169         0.023339     -0.008829      0.001087
     -0.81228      3.52035      6.92862        -0.009772     -0.001101      0.003499
     -0.74916     -1.32745      7.78505        -0.002175      0.003641      0.004455
     -0.52965     -1.03809     11.88636        -0.003252      0.004159     -0.006041
     -4.39928      2.05046      9.66973        -0.034375      0.107890      0.010738
      0.70963     -3.49610      7.68424        -0.012789     -0.003280      0.007338
      0.83346      5.58175      6.67643        -0.001587     -0.005270     -0.001555
      0.78812      1.14218      2.93949         0.000376      0.014724     -0.028966
      0.89315     -1.84810      9.81472         0.005239      0.005492     -0.002830
      0.88104      1.45323      6.84763         0.002136      0.009281      0.025053
      1.44049     -4.94494      9.80385         0.013668      0.002284      0.002474
      1.91759     -1.18341      7.47045        -0.003755     -0.004618     -0.009971
      1.83451     -0.36116      4.87160        -0.088212      0.004899     -0.003227
     -2.07981      1.07757     12.21216        -0.015092     -0.000550     -0.001719
     -5.86120     -1.31147      7.24053        -0.006710     -0.000436      0.002262
     -1.77077      5.90140      7.24683         0.005429      0.004346      0.008305
     -0.59138     -5.69390      8.20654        -0.004865     -0.009715      0.050212
      3.68320      0.91004      6.67029        -0.008491     -0.004901     -0.033496
      4.54069      3.40861      6.97336        -0.011760     -0.000135     -0.007367
     -4.62169     -1.81318      8.16667        -0.010306      0.004871      0.002995
     -1.88334     -0.24116      8.19994        -0.009491      0.002356     -0.002443
     -1.87544     -0.30056     11.36522        -0.010597      0.001338     -0.004657
     -0.68197      5.05182      6.40030        -0.007347      0.002435      0.002452
     -0.58807      1.94695      6.49284         0.006582     -0.006600      0.002589
     -0.54545      1.96600      3.33096        -0.003812      0.001408     -0.006719
      0.72567     -1.93092      8.20491        -0.005279     -0.000162     -0.004300
      0.75849     -1.92854     11.42175        -0.006891      0.001451     -0.006870
      0.86486     -5.00339      8.29439        -0.008526     -0.001215      0.016149
      2.05927      0.25438      3.40342        -0.030432      0.011736     -0.005394
      4.91318      1.88275      6.47653        -0.007884     -0.000583     -0.005617
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62278678 eV

  ML energy  without entropy=     -320.62278678  ML energy(sigma->0) =     -320.62278678

      MLFF:  cpu time      0.0149: real time      0.0170
     LOOP+:  cpu time      0.0149: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.84564726 E(eV): -.32062279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1042  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65311   -13.09235   -14.62691     0.80171    -1.28807    -0.51928
  in kB     -27.18782   -26.07118   -29.12699     1.59647    -2.56497    -1.03406
  external pressure =      -27.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.46 kB
  Total+kin.   -27.188     -26.071     -29.127       1.596      -2.565      -1.034
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10551      0.25512      6.51261        -0.025255      0.002549      0.000312
      0.38422     -4.02913      4.78144         0.025489      0.032712      0.006339
      1.34278     -3.01825      4.72449         0.141135     -0.087370     -0.014058
      0.89738     -1.99030      4.82550         0.083607      0.006078     -0.019645
     -2.11119      3.80082      8.64278         0.040528     -0.061363      0.000400
      2.03490     -3.11933      5.57910         0.025141     -0.041023      0.002460
     -5.04448     -1.68706      9.73404        -0.004168      0.003399      0.002851
     -4.22522     -3.35512      7.84078        -0.007956      0.002504      0.005343
     -3.35242     -0.84662      7.87128        -0.005104      0.001320     -0.000665
     -1.77572      0.13660      9.79251        -0.009712      0.005716     -0.001593
     -1.75402      1.37045      2.43909        -0.015306      0.000457      0.014155
     -1.74118      1.14851      7.36206        -0.001267     -0.000379     -0.004358
     -0.94643      1.81443      4.90169         0.023359     -0.008777      0.001082
     -0.81231      3.52035      6.92863        -0.009805     -0.001108      0.003567
     -0.74916     -1.32744      7.78506        -0.002187      0.003630      0.004469
     -0.52965     -1.03808     11.88634        -0.003262      0.004161     -0.006051
     -4.39938      2.05078      9.66976        -0.034453      0.108218      0.010776
      0.70959     -3.49611      7.68426        -0.012793     -0.003284      0.007355
      0.83346      5.58173      6.67643        -0.001589     -0.005299     -0.001576
      0.78812      1.14222      2.93941         0.000374      0.014769     -0.028996
      0.89316     -1.84809      9.81472         0.005248      0.005498     -0.002830
      0.88105      1.45325      6.84770         0.002142      0.009316      0.025064
      1.44053     -4.94493      9.80386         0.013715      0.002290      0.002477
      1.91758     -1.18343      7.47042        -0.003760     -0.004601     -0.009956
      1.83426     -0.36115      4.87159        -0.088318      0.004905     -0.003258
     -2.07985      1.07757     12.21215        -0.015142     -0.000560     -0.001729
     -5.86122     -1.31147      7.24054        -0.006728     -0.000433      0.002275
     -1.77076      5.90141      7.24685         0.005444      0.004377      0.008304
     -0.59139     -5.69392      8.20668        -0.004887     -0.009711      0.050336
      3.68317      0.91003      6.67019        -0.008507     -0.004909     -0.033589
      4.54065      3.40861      6.97334        -0.011775     -0.000142     -0.007379
     -4.62171     -1.81317      8.16667        -0.010329      0.004868      0.003001
     -1.88335     -0.24116      8.19993        -0.009512      0.002353     -0.002448
     -1.87546     -0.30056     11.36522        -0.010624      0.001327     -0.004676
     -0.68198      5.05183      6.40031        -0.007370      0.002408      0.002476
     -0.58806      1.94694      6.49284         0.006581     -0.006589      0.002578
     -0.54546      1.96600      3.33095        -0.003838      0.001440     -0.006745
      0.72566     -1.93092      8.20490        -0.005290     -0.000164     -0.004301
      0.75848     -1.92853     11.42173        -0.006906      0.001447     -0.006876
      0.86484     -5.00339      8.29441        -0.008543     -0.001216      0.016190
      2.05922      0.25440      3.40342        -0.030495      0.011782     -0.005443
      4.91317      1.88275      6.47652        -0.007884     -0.000594     -0.005638
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62322668 eV

  ML energy  without entropy=     -320.62322668  ML energy(sigma->0) =     -320.62322668

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.84773569 E(eV): -.32062323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1043  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65437   -13.09403   -14.62770     0.79957    -1.28783    -0.51901
  in kB     -27.19034   -26.07452   -29.12855     1.59221    -2.56449    -1.03352
  external pressure =      -27.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.46 kB
  Total+kin.   -27.190     -26.074     -29.129       1.592      -2.564      -1.034
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10546      0.25513      6.51261        -0.025309      0.002555      0.000344
      0.38432     -4.02900      4.78147         0.025541      0.032833      0.006340
      1.34333     -3.01858      4.72444         0.141425     -0.087602     -0.014086
      0.89868     -1.99021      4.82519         0.083800      0.006043     -0.019670
     -2.11056      3.79987      8.64279         0.040574     -0.061517      0.000408
      2.03529     -3.11997      5.57914         0.025179     -0.041144      0.002462
     -5.04450     -1.68705      9.73404        -0.004174      0.003343      0.002862
     -4.22525     -3.35511      7.84079        -0.007971      0.002510      0.005313
     -3.35243     -0.84661      7.87128        -0.005120      0.001324     -0.000649
     -1.77574      0.13662      9.79250        -0.009718      0.005732     -0.001599
     -1.75406      1.37045      2.43913        -0.015335      0.000439      0.014186
     -1.74118      1.14851      7.36205        -0.001261     -0.000400     -0.004389
     -0.94636      1.81441      4.90169         0.023378     -0.008725      0.001078
     -0.81234      3.52035      6.92864        -0.009837     -0.001115      0.003634
     -0.74917     -1.32742      7.78507        -0.002199      0.003619      0.004484
     -0.52966     -1.03807     11.88632        -0.003272      0.004162     -0.006060
     -4.39948      2.05109      9.66979        -0.034530      0.108546      0.010814
      0.70955     -3.49612      7.68429        -0.012797     -0.003289      0.007371
      0.83345      5.58172      6.67643        -0.001591     -0.005326     -0.001597
      0.78812      1.14227      2.93932         0.000372      0.014813     -0.029027
      0.89318     -1.84807      9.81471         0.005258      0.005504     -0.002831
      0.88105      1.45328      6.84777         0.002148      0.009351      0.025076
      1.44057     -4.94493      9.80386         0.013761      0.002296      0.002480
      1.91757     -1.18344      7.47039        -0.003766     -0.004584     -0.009940
      1.83400     -0.36114      4.87158        -0.088421      0.004912     -0.003289
     -2.07990      1.07757     12.21215        -0.015192     -0.000570     -0.001740
     -5.86124     -1.31147      7.24055        -0.006746     -0.000430      0.002288
     -1.77074      5.90142      7.24688         0.005459      0.004407      0.008303
     -0.59140     -5.69395      8.20683        -0.004908     -0.009707      0.050459
      3.68315      0.91001      6.67010        -0.008523     -0.004917     -0.033682
      4.54062      3.40861      6.97332        -0.011789     -0.000149     -0.007391
     -4.62173     -1.81316      8.16668        -0.010351      0.004864      0.003006
     -1.88337     -0.24116      8.19993        -0.009532      0.002351     -0.002453
     -1.87547     -0.30056     11.36521        -0.010651      0.001317     -0.004695
     -0.68199      5.05183      6.40031        -0.007393      0.002380      0.002501
     -0.58805      1.94692      6.49284         0.006580     -0.006579      0.002567
     -0.54547      1.96600      3.33094        -0.003865      0.001471     -0.006771
      0.72565     -1.93092      8.20489        -0.005301     -0.000167     -0.004303
      0.75847     -1.92853     11.42172        -0.006921      0.001443     -0.006882
      0.86483     -5.00339      8.29444        -0.008560     -0.001217      0.016230
      2.05917      0.25442      3.40341        -0.030557      0.011828     -0.005493
      4.91316      1.88275      6.47651        -0.007884     -0.000604     -0.005658
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62366722 eV

  ML energy  without entropy=     -320.62366722  ML energy(sigma->0) =     -320.62366722

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.84982250 E(eV): -.32062367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1044  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65563   -13.09571   -14.62848     0.79743    -1.28759    -0.51874
  in kB     -27.19285   -26.07787   -29.13011     1.58795    -2.56401    -1.03299
  external pressure =      -27.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.47 kB
  Total+kin.   -27.193     -26.078     -29.130       1.588      -2.564      -1.033
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10542      0.25513      6.51261        -0.025362      0.002561      0.000375
      0.38442     -4.02888      4.78149         0.025593      0.032952      0.006341
      1.34388     -3.01892      4.72438         0.141714     -0.087834     -0.014114
      0.89998     -1.99011      4.82489         0.083992      0.006009     -0.019695
     -2.10993      3.79892      8.64280         0.040620     -0.061671      0.000415
      2.03568     -3.12061      5.57918         0.025218     -0.041265      0.002464
     -5.04451     -1.68704      9.73405        -0.004181      0.003288      0.002873
     -4.22527     -3.35510      7.84081        -0.007986      0.002516      0.005283
     -3.35245     -0.84661      7.87127        -0.005136      0.001329     -0.000633
     -1.77577      0.13664      9.79250        -0.009724      0.005748     -0.001605
     -1.75410      1.37045      2.43917        -0.015365      0.000422      0.014218
     -1.74119      1.14851      7.36204        -0.001255     -0.000420     -0.004419
     -0.94629      1.81438      4.90170         0.023398     -0.008673      0.001073
     -0.81236      3.52034      6.92865        -0.009869     -0.001122      0.003702
     -0.74918     -1.32741      7.78508        -0.002211      0.003608      0.004498
     -0.52967     -1.03806     11.88631        -0.003282      0.004164     -0.006070
     -4.39958      2.05141      9.66982        -0.034607      0.108873      0.010851
      0.70952     -3.49613      7.68431        -0.012801     -0.003293      0.007388
      0.83345      5.58170      6.67642        -0.001592     -0.005354     -0.001619
      0.78812      1.14231      2.93924         0.000370      0.014858     -0.029057
      0.89319     -1.84805      9.81470         0.005268      0.005510     -0.002832
      0.88106      1.45331      6.84785         0.002154      0.009385      0.025087
      1.44061     -4.94492      9.80387         0.013808      0.002301      0.002484
      1.91756     -1.18345      7.47036        -0.003771     -0.004568     -0.009925
      1.83374     -0.36112      4.87157        -0.088523      0.004917     -0.003320
     -2.07994      1.07756     12.21214        -0.015242     -0.000580     -0.001750
     -5.86126     -1.31147      7.24055        -0.006764     -0.000428      0.002301
     -1.77073      5.90143      7.24690         0.005474      0.004438      0.008301
     -0.59142     -5.69398      8.20698        -0.004930     -0.009703      0.050581
      3.68312      0.91000      6.67000        -0.008539     -0.004926     -0.033774
      4.54059      3.40861      6.97330        -0.011804     -0.000156     -0.007404
     -4.62175     -1.81316      8.16668        -0.010374      0.004861      0.003012
     -1.88338     -0.24115      8.19993        -0.009552      0.002349     -0.002458
     -1.87549     -0.30056     11.36520        -0.010678      0.001307     -0.004715
     -0.68200      5.05184      6.40032        -0.007416      0.002353      0.002525
     -0.58804      1.94691      6.49285         0.006578     -0.006568      0.002556
     -0.54547      1.96600      3.33093        -0.003891      0.001503     -0.006797
      0.72564     -1.93092      8.20489        -0.005312     -0.000169     -0.004304
      0.75846     -1.92853     11.42171        -0.006936      0.001439     -0.006887
      0.86481     -5.00340      8.29447        -0.008577     -0.001218      0.016270
      2.05912      0.25444      3.40340        -0.030618      0.011873     -0.005542
      4.91314      1.88275      6.47650        -0.007884     -0.000614     -0.005678
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62410838 eV

  ML energy  without entropy=     -320.62410838  ML energy(sigma->0) =     -320.62410838

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.85190765 E(eV): -.32062411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1045  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65690   -13.09744   -14.62926     0.79528    -1.28735    -0.51848
  in kB     -27.19537   -26.08130   -29.13166     1.58367    -2.56354    -1.03247
  external pressure =      -27.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.47 kB
  Total+kin.   -27.195     -26.081     -29.132       1.584      -2.564      -1.032
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10538      0.25514      6.51261        -0.025415      0.002566      0.000406
      0.38452     -4.02875      4.78152         0.025646      0.033072      0.006342
      1.34443     -3.01926      4.72433         0.142001     -0.088065     -0.014141
      0.90127     -1.99002      4.82458         0.084183      0.005974     -0.019720
     -2.10930      3.79797      8.64280         0.040665     -0.061823      0.000423
      2.03607     -3.12124      5.57922         0.025256     -0.041386      0.002466
     -5.04452     -1.68703      9.73406        -0.004187      0.003232      0.002883
     -4.22529     -3.35510      7.84083        -0.008001      0.002522      0.005253
     -3.35246     -0.84660      7.87127        -0.005152      0.001333     -0.000618
     -1.77580      0.13665      9.79249        -0.009729      0.005770     -0.001610
     -1.75415      1.37045      2.43921        -0.015395      0.000404      0.014250
     -1.74119      1.14851      7.36203        -0.001249     -0.000441     -0.004450
     -0.94622      1.81435      4.90170         0.023417     -0.008621      0.001069
     -0.81239      3.52034      6.92866        -0.009901     -0.001130      0.003769
     -0.74918     -1.32740      7.78510        -0.002223      0.003597      0.004512
     -0.52968     -1.03805     11.88629        -0.003293      0.004166     -0.006080
     -4.39968      2.05172      9.66985        -0.034683      0.109201      0.010889
      0.70948     -3.49614      7.68433        -0.012805     -0.003297      0.007404
      0.83344      5.58168      6.67642        -0.001594     -0.005382     -0.001640
      0.78812      1.14235      2.93915         0.000368      0.014903     -0.029087
      0.89321     -1.84804      9.81469         0.005278      0.005516     -0.002832
      0.88107      1.45333      6.84792         0.002160      0.009419      0.025099
      1.44065     -4.94491      9.80388         0.013854      0.002306      0.002487
      1.91755     -1.18347      7.47033        -0.003777     -0.004551     -0.009909
      1.83349     -0.36111      4.87156        -0.088623      0.004921     -0.003352
     -2.07999      1.07756     12.21214        -0.015292     -0.000589     -0.001761
     -5.86128     -1.31148      7.24056        -0.006783     -0.000425      0.002314
     -1.77071      5.90145      7.24692         0.005489      0.004468      0.008300
     -0.59143     -5.69401      8.20712        -0.004951     -0.009700      0.050702
      3.68310      0.90998      6.66990        -0.008556     -0.004940     -0.033868
      4.54055      3.40861      6.97328        -0.011818     -0.000163     -0.007416
     -4.62176     -1.81315      8.16669        -0.010397      0.004858      0.003018
     -1.88340     -0.24115      8.19992        -0.009573      0.002346     -0.002463
     -1.87551     -0.30055     11.36519        -0.010705      0.001296     -0.004734
     -0.68201      5.05184      6.40032        -0.007440      0.002326      0.002550
     -0.58803      1.94690      6.49285         0.006577     -0.006558      0.002545
     -0.54548      1.96601      3.33092        -0.003917      0.001534     -0.006823
      0.72563     -1.93092      8.20488        -0.005323     -0.000172     -0.004306
      0.75844     -1.92853     11.42170        -0.006951      0.001435     -0.006893
      0.86480     -5.00340      8.29449        -0.008595     -0.001219      0.016310
      2.05907      0.25446      3.40339        -0.030680      0.011918     -0.005591
      4.91313      1.88275      6.47649        -0.007885     -0.000625     -0.005698
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62455018 eV

  ML energy  without entropy=     -320.62455018  ML energy(sigma->0) =     -320.62455018

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.85399121 E(eV): -.32062455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1046  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65815   -13.09913   -14.63003     0.79314    -1.28711    -0.51822
  in kB     -27.19787   -26.08466   -29.13320     1.57941    -2.56306    -1.03194
  external pressure =      -27.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.47 kB
  Total+kin.   -27.198     -26.085     -29.133       1.579      -2.563      -1.032
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10533      0.25514      6.51261        -0.025469      0.002571      0.000437
      0.38462     -4.02862      4.78154         0.025700      0.033191      0.006342
      1.34497     -3.01960      4.72428         0.142288     -0.088295     -0.014167
      0.90257     -1.98993      4.82428         0.084372      0.005938     -0.019743
     -2.10868      3.79702      8.64281         0.040710     -0.061974      0.000431
      2.03646     -3.12188      5.57926         0.025293     -0.041506      0.002468
     -5.04453     -1.68702      9.73407        -0.004193      0.003177      0.002894
     -4.22532     -3.35509      7.84084        -0.008016      0.002529      0.005223
     -3.35248     -0.84660      7.87127        -0.005168      0.001338     -0.000602
     -1.77583      0.13667      9.79249        -0.009735      0.005787     -0.001616
     -1.75419      1.37046      2.43925        -0.015424      0.000387      0.014281
     -1.74120      1.14850      7.36201        -0.001243     -0.000462     -0.004480
     -0.94616      1.81433      4.90170         0.023436     -0.008570      0.001064
     -0.81242      3.52034      6.92867        -0.009933     -0.001137      0.003835
     -0.74919     -1.32739      7.78511        -0.002235      0.003587      0.004527
     -0.52969     -1.03803     11.88627        -0.003303      0.004167     -0.006090
     -4.39978      2.05204      9.66988        -0.034759      0.109528      0.010925
      0.70944     -3.49615      7.68435        -0.012809     -0.003302      0.007420
      0.83344      5.58167      6.67641        -0.001596     -0.005410     -0.001661
      0.78813      1.14240      2.93907         0.000366      0.014948     -0.029117
      0.89322     -1.84802      9.81468         0.005288      0.005522     -0.002833
      0.88107      1.45336      6.84799         0.002166      0.009453      0.025110
      1.44069     -4.94491      9.80388         0.013900      0.002312      0.002490
      1.91754     -1.18348      7.47031        -0.003782     -0.004534     -0.009893
      1.83323     -0.36109      4.87156        -0.088721      0.004925     -0.003383
     -2.08003      1.07756     12.21213        -0.015342     -0.000599     -0.001771
     -5.86130     -1.31148      7.24057        -0.006801     -0.000422      0.002327
     -1.77070      5.90146      7.24695         0.005503      0.004498      0.008298
     -0.59145     -5.69404      8.20727        -0.004973     -0.009696      0.050823
      3.68307      0.90997      6.66980        -0.008572     -0.004948     -0.033959
      4.54052      3.40861      6.97325        -0.011832     -0.000169     -0.007428
     -4.62178     -1.81314      8.16669        -0.010420      0.004854      0.003023
     -1.88342     -0.24115      8.19992        -0.009594      0.002344     -0.002467
     -1.87553     -0.30055     11.36518        -0.010732      0.001286     -0.004753
     -0.68203      5.05184      6.40032        -0.007463      0.002299      0.002574
     -0.58801      1.94689      6.49286         0.006576     -0.006547      0.002533
     -0.54549      1.96601      3.33091        -0.003944      0.001566     -0.006849
      0.72562     -1.93092      8.20487        -0.005335     -0.000174     -0.004308
      0.75843     -1.92852     11.42169        -0.006966      0.001431     -0.006899
      0.86479     -5.00340      8.29452        -0.008612     -0.001220      0.016350
      2.05902      0.25448      3.40338        -0.030742      0.011962     -0.005641
      4.91312      1.88275      6.47649        -0.007886     -0.000635     -0.005719
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62499259 eV

  ML energy  without entropy=     -320.62499259  ML energy(sigma->0) =     -320.62499259

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.85607314 E(eV): -.32062499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1047  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65943   -13.10084   -14.63081     0.79098    -1.28688    -0.51797
  in kB     -27.20041   -26.08808   -29.13476     1.57511    -2.56261    -1.03145
  external pressure =      -27.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.47 kB
  Total+kin.   -27.200     -26.088     -29.135       1.575      -2.563      -1.031
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10529      0.25514      6.51261        -0.025521      0.002576      0.000468
      0.38472     -4.02849      4.78157         0.025754      0.033309      0.006342
      1.34552     -3.01994      4.72422         0.142570     -0.088528     -0.014196
      0.90386     -1.98984      4.82398         0.084560      0.005902     -0.019767
     -2.10805      3.79606      8.64282         0.040754     -0.062124      0.000440
      2.03685     -3.12252      5.57930         0.025331     -0.041625      0.002470
     -5.04454     -1.68701      9.73408        -0.004199      0.003121      0.002905
     -4.22534     -3.35508      7.84086        -0.008032      0.002535      0.005193
     -3.35249     -0.84660      7.87127        -0.005183      0.001342     -0.000586
     -1.77586      0.13669      9.79248        -0.009741      0.005803     -0.001622
     -1.75424      1.37046      2.43929        -0.015454      0.000369      0.014313
     -1.74120      1.14850      7.36200        -0.001238     -0.000483     -0.004510
     -0.94609      1.81430      4.90171         0.023455     -0.008518      0.001060
     -0.81245      3.52034      6.92868        -0.009964     -0.001144      0.003902
     -0.74920     -1.32738      7.78512        -0.002247      0.003576      0.004541
     -0.52970     -1.03802     11.88625        -0.003313      0.004169     -0.006100
     -4.39988      2.05235      9.66991        -0.034834      0.109855      0.010962
      0.70940     -3.49616      7.68437        -0.012814     -0.003306      0.007437
      0.83343      5.58165      6.67641        -0.001598     -0.005437     -0.001682
      0.78813      1.14244      2.93899         0.000364      0.014992     -0.029146
      0.89324     -1.84801      9.81467         0.005297      0.005528     -0.002834
      0.88108      1.45339      6.84806         0.002171      0.009486      0.025121
      1.44073     -4.94490      9.80389         0.013946      0.002317      0.002493
      1.91752     -1.18349      7.47028        -0.003787     -0.004517     -0.009877
      1.83297     -0.36108      4.87155        -0.088817      0.004928     -0.003415
     -2.08007      1.07756     12.21213        -0.015391     -0.000608     -0.001782
     -5.86132     -1.31148      7.24057        -0.006819     -0.000419      0.002340
     -1.77068      5.90147      7.24697         0.005518      0.004528      0.008296
     -0.59146     -5.69406      8.20741        -0.004994     -0.009692      0.050944
      3.68305      0.90995      6.66970        -0.008587     -0.004956     -0.034050
      4.54048      3.40861      6.97323        -0.011847     -0.000176     -0.007440
     -4.62180     -1.81313      8.16670        -0.010443      0.004851      0.003029
     -1.88343     -0.24114      8.19991        -0.009615      0.002342     -0.002471
     -1.87555     -0.30055     11.36518        -0.010759      0.001276     -0.004772
     -0.68204      5.05185      6.40033        -0.007486      0.002272      0.002599
     -0.58800      1.94688      6.49286         0.006575     -0.006536      0.002522
     -0.54549      1.96601      3.33090        -0.003970      0.001597     -0.006875
      0.72561     -1.93092      8.20486        -0.005346     -0.000177     -0.004309
      0.75842     -1.92852     11.42168        -0.006977      0.001431     -0.006902
      0.86477     -5.00340      8.29455        -0.008630     -0.001221      0.016390
      2.05897      0.25450      3.40337        -0.030803      0.012006     -0.005690
      4.91310      1.88275      6.47648        -0.007886     -0.000646     -0.005739
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62543564 eV

  ML energy  without entropy=     -320.62543564  ML energy(sigma->0) =     -320.62543564

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.85815350 E(eV): -.32062544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1048  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66069   -13.10254   -14.63158     0.78884    -1.28664    -0.51771
  in kB     -27.20291   -26.09146   -29.13629     1.57085    -2.56212    -1.03093
  external pressure =      -27.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.48 kB
  Total+kin.   -27.203     -26.091     -29.136       1.571      -2.562      -1.031
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10525      0.25515      6.51261        -0.025574      0.002580      0.000498
      0.38482     -4.02837      4.78159         0.025809      0.033427      0.006342
      1.34606     -3.02028      4.72417         0.142856     -0.088756     -0.014221
      0.90516     -1.98974      4.82367         0.084749      0.005866     -0.019790
     -2.10743      3.79511      8.64282         0.040798     -0.062272      0.000448
      2.03724     -3.12315      5.57933         0.025368     -0.041744      0.002472
     -5.04456     -1.68701      9.73409        -0.004205      0.003066      0.002915
     -4.22536     -3.35507      7.84087        -0.008047      0.002542      0.005163
     -3.35250     -0.84659      7.87127        -0.005199      0.001347     -0.000570
     -1.77588      0.13670      9.79248        -0.009747      0.005820     -0.001628
     -1.75428      1.37046      2.43933        -0.015483      0.000352      0.014344
     -1.74120      1.14850      7.36199        -0.001232     -0.000503     -0.004541
     -0.94602      1.81428      4.90171         0.023474     -0.008466      0.001055
     -0.81248      3.52033      6.92869        -0.009994     -0.001152      0.003968
     -0.74920     -1.32737      7.78514        -0.002259      0.003565      0.004556
     -0.52971     -1.03801     11.88624        -0.003324      0.004171     -0.006110
     -4.39998      2.05267      9.66995        -0.034908      0.110182      0.010998
      0.70937     -3.49617      7.68439        -0.012818     -0.003310      0.007453
      0.83343      5.58164      6.67640        -0.001601     -0.005465     -0.001703
      0.78813      1.14248      2.93890         0.000362      0.015037     -0.029176
      0.89325     -1.84799      9.81467         0.005307      0.005534     -0.002834
      0.88108      1.45342      6.84813         0.002177      0.009519      0.025133
      1.44077     -4.94489      9.80390         0.013991      0.002322      0.002496
      1.91751     -1.18351      7.47025        -0.003792     -0.004501     -0.009861
      1.83272     -0.36106      4.87154        -0.088911      0.004930     -0.003447
     -2.08012      1.07756     12.21212        -0.015441     -0.000617     -0.001792
     -5.86134     -1.31148      7.24058        -0.006838     -0.000416      0.002353
     -1.77066      5.90149      7.24700         0.005532      0.004558      0.008294
     -0.59148     -5.69409      8.20756        -0.005016     -0.009688      0.051063
      3.68302      0.90994      6.66961        -0.008603     -0.004963     -0.034141
      4.54045      3.40861      6.97321        -0.011861     -0.000183     -0.007452
     -4.62181     -1.81312      8.16670        -0.010467      0.004848      0.003034
     -1.88345     -0.24114      8.19991        -0.009636      0.002341     -0.002476
     -1.87556     -0.30055     11.36517        -0.010786      0.001266     -0.004791
     -0.68205      5.05185      6.40033        -0.007509      0.002245      0.002623
     -0.58799      1.94687      6.49286         0.006574     -0.006526      0.002511
     -0.54550      1.96601      3.33089        -0.003996      0.001629     -0.006901
      0.72560     -1.93092      8.20486        -0.005358     -0.000179     -0.004311
      0.75841     -1.92852     11.42167        -0.006992      0.001427     -0.006908
      0.86476     -5.00340      8.29457        -0.008648     -0.001223      0.016430
      2.05892      0.25452      3.40336        -0.030864      0.012049     -0.005738
      4.91309      1.88275      6.47647        -0.007887     -0.000657     -0.005759
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62587929 eV

  ML energy  without entropy=     -320.62587929  ML energy(sigma->0) =     -320.62587929

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.86023227 E(eV): -.32062588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1049  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66194   -13.10423   -14.63235     0.78670    -1.28639    -0.51745
  in kB     -27.20541   -26.09483   -29.13781     1.56659    -2.56163    -1.03042
  external pressure =      -27.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.48 kB
  Total+kin.   -27.205     -26.095     -29.138       1.567      -2.562      -1.030
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10520      0.25515      6.51261        -0.025627      0.002584      0.000528
      0.38492     -4.02824      4.78162         0.025865      0.033544      0.006342
      1.34661     -3.02061      4.72411         0.143140     -0.088982     -0.014245
      0.90645     -1.98965      4.82337         0.084934      0.005829     -0.019813
     -2.10680      3.79416      8.64283         0.040841     -0.062420      0.000456
      2.03762     -3.12379      5.57937         0.025406     -0.041863      0.002474
     -5.04457     -1.68700      9.73409        -0.004211      0.003011      0.002926
     -4.22539     -3.35507      7.84089        -0.008062      0.002548      0.005133
     -3.35252     -0.84659      7.87126        -0.005215      0.001351     -0.000554
     -1.77591      0.13672      9.79247        -0.009753      0.005836     -0.001634
     -1.75433      1.37046      2.43937        -0.015513      0.000334      0.014376
     -1.74121      1.14850      7.36197        -0.001227     -0.000523     -0.004571
     -0.94595      1.81426      4.90171         0.023493     -0.008414      0.001050
     -0.81251      3.52033      6.92870        -0.010025     -0.001159      0.004034
     -0.74921     -1.32736      7.78515        -0.002272      0.003555      0.004571
     -0.52972     -1.03800     11.88622        -0.003334      0.004172     -0.006119
     -4.40008      2.05298      9.66998        -0.034982      0.110509      0.011034
      0.70933     -3.49618      7.68441        -0.012822     -0.003314      0.007469
      0.83342      5.58162      6.67640        -0.001603     -0.005492     -0.001724
      0.78813      1.14252      2.93882         0.000360      0.015081     -0.029205
      0.89327     -1.84797      9.81466         0.005317      0.005539     -0.002835
      0.88109      1.45344      6.84821         0.002182      0.009552      0.025144
      1.44081     -4.94489      9.80391         0.014037      0.002327      0.002499
      1.91750     -1.18352      7.47022        -0.003797     -0.004484     -0.009845
      1.83246     -0.36105      4.87153        -0.089003      0.004932     -0.003479
     -2.08016      1.07756     12.21212        -0.015491     -0.000626     -0.001803
     -5.86136     -1.31148      7.24059        -0.006856     -0.000413      0.002366
     -1.77065      5.90150      7.24702         0.005546      0.004588      0.008291
     -0.59149     -5.69412      8.20771        -0.005037     -0.009684      0.051182
      3.68300      0.90993      6.66951        -0.008619     -0.004971     -0.034232
      4.54042      3.40861      6.97319        -0.011875     -0.000190     -0.007464
     -4.62183     -1.81312      8.16671        -0.010490      0.004845      0.003040
     -1.88346     -0.24113      8.19990        -0.009657      0.002339     -0.002480
     -1.87558     -0.30055     11.36516        -0.010813      0.001256     -0.004809
     -0.68206      5.05186      6.40034        -0.007532      0.002217      0.002647
     -0.58798      1.94686      6.49287         0.006572     -0.006515      0.002499
     -0.54551      1.96602      3.33087        -0.004023      0.001660     -0.006927
      0.72560     -1.93092      8.20485        -0.005369     -0.000181     -0.004312
      0.75840     -1.92852     11.42165        -0.007008      0.001423     -0.006914
      0.86474     -5.00341      8.29460        -0.008666     -0.001224      0.016469
      2.05887      0.25454      3.40335        -0.030925      0.012093     -0.005787
      4.91308      1.88274      6.47646        -0.007888     -0.000667     -0.005779
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62632357 eV

  ML energy  without entropy=     -320.62632357  ML energy(sigma->0) =     -320.62632357

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.86230949 E(eV): -.32062632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1050  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66319   -13.10593   -14.63311     0.78457    -1.28615    -0.51720
  in kB     -27.20790   -26.09822   -29.13933     1.56233    -2.56114    -1.02991
  external pressure =      -27.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.48 kB
  Total+kin.   -27.208     -26.098     -29.139       1.562      -2.561      -1.030
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10516      0.25516      6.51262        -0.025679      0.002588      0.000558
      0.38501     -4.02811      4.78164         0.025921      0.033661      0.006342
      1.34715     -3.02095      4.72406         0.143423     -0.089208     -0.014269
      0.90774     -1.98956      4.82307         0.085119      0.005791     -0.019835
     -2.10618      3.79321      8.64284         0.040884     -0.062567      0.000465
      2.03801     -3.12443      5.57941         0.025443     -0.041981      0.002476
     -5.04458     -1.68699      9.73410        -0.004217      0.002955      0.002936
     -4.22541     -3.35506      7.84090        -0.008077      0.002554      0.005103
     -3.35253     -0.84658      7.87126        -0.005231      0.001356     -0.000538
     -1.77594      0.13674      9.79247        -0.009759      0.005853     -0.001640
     -1.75437      1.37046      2.43942        -0.015542      0.000317      0.014407
     -1.74121      1.14850      7.36196        -0.001221     -0.000544     -0.004601
     -0.94589      1.81423      4.90172         0.023511     -0.008362      0.001045
     -0.81254      3.52033      6.92871        -0.010054     -0.001167      0.004099
     -0.74921     -1.32735      7.78516        -0.002284      0.003544      0.004585
     -0.52973     -1.03799     11.88620        -0.003345      0.004174     -0.006129
     -4.40018      2.05330      9.67001        -0.035055      0.110835      0.011070
      0.70929     -3.49619      7.68444        -0.012826     -0.003318      0.007485
      0.83342      5.58161      6.67639        -0.001605     -0.005519     -0.001745
      0.78813      1.14257      2.93874         0.000358      0.015125     -0.029234
      0.89328     -1.84796      9.81465         0.005326      0.005545     -0.002836
      0.88110      1.45347      6.84828         0.002188      0.009585      0.025155
      1.44085     -4.94488      9.80391         0.014083      0.002332      0.002503
      1.91749     -1.18353      7.47019        -0.003802     -0.004467     -0.009828
      1.83221     -0.36104      4.87152        -0.089094      0.004932     -0.003512
     -2.08021      1.07755     12.21211        -0.015540     -0.000635     -0.001814
     -5.86138     -1.31148      7.24059        -0.006874     -0.000410      0.002379
     -1.77063      5.90151      7.24704         0.005560      0.004617      0.008289
     -0.59150     -5.69415      8.20785        -0.005059     -0.009680      0.051301
      3.68298      0.90991      6.66941        -0.008634     -0.004979     -0.034322
      4.54038      3.40861      6.97317        -0.011889     -0.000197     -0.007476
     -4.62185     -1.81311      8.16671        -0.010513      0.004841      0.003046
     -1.88348     -0.24113      8.19990        -0.009679      0.002337     -0.002484
     -1.87560     -0.30054     11.36515        -0.010840      0.001246     -0.004828
     -0.68208      5.05186      6.40034        -0.007555      0.002190      0.002672
     -0.58797      1.94685      6.49287         0.006571     -0.006504      0.002488
     -0.54551      1.96602      3.33086        -0.004049      0.001692     -0.006953
      0.72559     -1.93092      8.20484        -0.005381     -0.000184     -0.004314
      0.75839     -1.92852     11.42164        -0.007023      0.001419     -0.006920
      0.86473     -5.00341      8.29463        -0.008684     -0.001226      0.016509
      2.05882      0.25456      3.40334        -0.030986      0.012135     -0.005835
      4.91307      1.88274      6.47645        -0.007889     -0.000678     -0.005799
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62676846 eV

  ML energy  without entropy=     -320.62676846  ML energy(sigma->0) =     -320.62676846

      MLFF:  cpu time      0.0099: real time      0.0210
     LOOP+:  cpu time      0.0099: real time      0.0210

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.86438515 E(eV): -.32062677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1051  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66444   -13.10763   -14.63387     0.78243    -1.28590    -0.51694
  in kB     -27.21039   -26.10161   -29.14084     1.55807    -2.56065    -1.02940
  external pressure =      -27.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.48 kB
  Total+kin.   -27.210     -26.102     -29.141       1.558      -2.561      -1.029
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10512      0.25516      6.51262        -0.025731      0.002591      0.000587
      0.38511     -4.02798      4.78166         0.025978      0.033777      0.006342
      1.34769     -3.02129      4.72400         0.143705     -0.089432     -0.014293
      0.90904     -1.98948      4.82277         0.085303      0.005754     -0.019856
     -2.10556      3.79227      8.64284         0.040926     -0.062712      0.000473
      2.03840     -3.12506      5.57945         0.025480     -0.042098      0.002478
     -5.04459     -1.68698      9.73411        -0.004224      0.002900      0.002946
     -4.22543     -3.35505      7.84092        -0.008093      0.002561      0.005073
     -3.35255     -0.84658      7.87126        -0.005247      0.001360     -0.000523
     -1.77597      0.13675      9.79246        -0.009765      0.005869     -0.001646
     -1.75441      1.37046      2.43946        -0.015571      0.000300      0.014438
     -1.74121      1.14850      7.36195        -0.001216     -0.000564     -0.004631
     -0.94582      1.81421      4.90172         0.023530     -0.008311      0.001041
     -0.81256      3.52032      6.92873        -0.010084     -0.001174      0.004164
     -0.74922     -1.32734      7.78518        -0.002297      0.003533      0.004600
     -0.52974     -1.03797     11.88618        -0.003355      0.004176     -0.006139
     -4.40028      2.05361      9.67004        -0.035127      0.111161      0.011105
      0.70926     -3.49620      7.68446        -0.012830     -0.003323      0.007501
      0.83341      5.58159      6.67639        -0.001608     -0.005547     -0.001765
      0.78813      1.14261      2.93865         0.000357      0.015169     -0.029263
      0.89330     -1.84794      9.81464         0.005336      0.005551     -0.002836
      0.88110      1.45350      6.84835         0.002193      0.009617      0.025166
      1.44089     -4.94487      9.80392         0.014128      0.002337      0.002506
      1.91748     -1.18354      7.47016        -0.003807     -0.004450     -0.009811
      1.83196     -0.36102      4.87151        -0.089182      0.004932     -0.003544
     -2.08025      1.07755     12.21211        -0.015590     -0.000644     -0.001824
     -5.86140     -1.31148      7.24060        -0.006892     -0.000407      0.002392
     -1.77062      5.90152      7.24707         0.005573      0.004647      0.008286
     -0.59152     -5.69418      8.20800        -0.005080     -0.009676      0.051418
      3.68295      0.90990      6.66931        -0.008650     -0.004987     -0.034412
      4.54035      3.40861      6.97315        -0.011903     -0.000204     -0.007488
     -4.62187     -1.81310      8.16672        -0.010536      0.004838      0.003051
     -1.88349     -0.24113      8.19990        -0.009700      0.002336     -0.002488
     -1.87562     -0.30054     11.36515        -0.010867      0.001236     -0.004847
     -0.68209      5.05186      6.40034        -0.007578      0.002163      0.002696
     -0.58796      1.94684      6.49288         0.006569     -0.006493      0.002477
     -0.54552      1.96602      3.33085        -0.004075      0.001723     -0.006979
      0.72558     -1.93092      8.20484        -0.005392     -0.000186     -0.004316
      0.75838     -1.92851     11.42163        -0.007038      0.001415     -0.006926
      0.86472     -5.00341      8.29465        -0.008703     -0.001227      0.016548
      2.05877      0.25458      3.40333        -0.031046      0.012178     -0.005884
      4.91305      1.88274      6.47644        -0.007890     -0.000689     -0.005819
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62721397 eV

  ML energy  without entropy=     -320.62721397  ML energy(sigma->0) =     -320.62721397

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.86645930 E(eV): -.32062721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1052  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66569   -13.10934   -14.63462     0.78029    -1.28565    -0.51669
  in kB     -27.21288   -26.10500   -29.14234     1.55381    -2.56016    -1.02890
  external pressure =      -27.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.49 kB
  Total+kin.   -27.213     -26.105     -29.142       1.554      -2.560      -1.029
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10507      0.25517      6.51262        -0.025782      0.002594      0.000616
      0.38521     -4.02786      4.78169         0.026035      0.033893      0.006341
      1.34824     -3.02163      4.72395         0.143987     -0.089656     -0.014316
      0.91033     -1.98939      4.82247         0.085486      0.005716     -0.019878
     -2.10494      3.79132      8.64285         0.040968     -0.062857      0.000482
      2.03878     -3.12570      5.57948         0.025516     -0.042215      0.002481
     -5.04460     -1.68697      9.73412        -0.004230      0.002845      0.002957
     -4.22546     -3.35505      7.84093        -0.008108      0.002567      0.005043
     -3.35256     -0.84658      7.87126        -0.005263      0.001365     -0.000507
     -1.77600      0.13677      9.79246        -0.009771      0.005886     -0.001652
     -1.75446      1.37046      2.43950        -0.015601      0.000282      0.014469
     -1.74122      1.14850      7.36193        -0.001211     -0.000584     -0.004661
     -0.94575      1.81418      4.90172         0.023548     -0.008259      0.001036
     -0.81259      3.52032      6.92874        -0.010113     -0.001182      0.004229
     -0.74923     -1.32733      7.78519        -0.002309      0.003523      0.004615
     -0.52975     -1.03796     11.88617        -0.003366      0.004177     -0.006149
     -4.40038      2.05393      9.67007        -0.035199      0.111488      0.011140
      0.70922     -3.49621      7.68448        -0.012834     -0.003327      0.007517
      0.83341      5.58158      6.67638        -0.001611     -0.005574     -0.001785
      0.78813      1.14265      2.93857         0.000355      0.015213     -0.029291
      0.89332     -1.84793      9.81463         0.005346      0.005556     -0.002837
      0.88111      1.45353      6.84842         0.002199      0.009649      0.025177
      1.44093     -4.94487      9.80393         0.014173      0.002342      0.002509
      1.91747     -1.18356      7.47014        -0.003812     -0.004434     -0.009794
      1.83170     -0.36101      4.87150        -0.089268      0.004931     -0.003576
     -2.08029      1.07755     12.21210        -0.015639     -0.000653     -0.001835
     -5.86142     -1.31148      7.24061        -0.006911     -0.000404      0.002405
     -1.77060      5.90154      7.24709         0.005587      0.004676      0.008283
     -0.59153     -5.69420      8.20814        -0.005102     -0.009672      0.051536
      3.68293      0.90988      6.66922        -0.008666     -0.004995     -0.034501
      4.54031      3.40861      6.97313        -0.011917     -0.000211     -0.007500
     -4.62188     -1.81309      8.16672        -0.010560      0.004835      0.003057
     -1.88351     -0.24112      8.19989        -0.009722      0.002334     -0.002492
     -1.87563     -0.30054     11.36514        -0.010895      0.001227     -0.004865
     -0.68210      5.05187      6.40035        -0.007601      0.002136      0.002720
     -0.58795      1.94683      6.49288         0.006568     -0.006483      0.002465
     -0.54553      1.96602      3.33084        -0.004102      0.001755     -0.007006
      0.72557     -1.93092      8.20483        -0.005404     -0.000189     -0.004317
      0.75836     -1.92851     11.42162        -0.007054      0.001410     -0.006932
      0.86470     -5.00341      8.29468        -0.008721     -0.001229      0.016588
      2.05872      0.25460      3.40332        -0.031106      0.012220     -0.005932
      4.91304      1.88274      6.47643        -0.007891     -0.000700     -0.005839
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62766008 eV

  ML energy  without entropy=     -320.62766008  ML energy(sigma->0) =     -320.62766008

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.86853190 E(eV): -.32062766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1053  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66694   -13.11105   -14.63538     0.77815    -1.28540    -0.51644
  in kB     -27.21536   -26.10841   -29.14384     1.54955    -2.55966    -1.02840
  external pressure =      -27.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.49 kB
  Total+kin.   -27.215     -26.108     -29.144       1.549      -2.560      -1.028
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10503      0.25517      6.51262        -0.025834      0.002596      0.000645
      0.38531     -4.02773      4.78171         0.026094      0.034009      0.006340
      1.34878     -3.02197      4.72390         0.144267     -0.089879     -0.014338
      0.91162     -1.98930      4.82217         0.085667      0.005678     -0.019899
     -2.10432      3.79037      8.64286         0.041009     -0.063000      0.000491
      2.03917     -3.12634      5.57952         0.025553     -0.042331      0.002483
     -5.04462     -1.68696      9.73413        -0.004236      0.002790      0.002967
     -4.22548     -3.35504      7.84094        -0.008123      0.002574      0.005013
     -3.35258     -0.84657      7.87126        -0.005280      0.001369     -0.000491
     -1.77602      0.13679      9.79246        -0.009777      0.005903     -0.001657
     -1.75450      1.37046      2.43954        -0.015630      0.000265      0.014500
     -1.74122      1.14849      7.36192        -0.001206     -0.000604     -0.004691
     -0.94569      1.81416      4.90172         0.023566     -0.008207      0.001031
     -0.81262      3.52032      6.92875        -0.010141     -0.001189      0.004293
     -0.74923     -1.32732      7.78520        -0.002322      0.003512      0.004630
     -0.52976     -1.03795     11.88615        -0.003376      0.004179     -0.006159
     -4.40048      2.05424      9.67010        -0.035270      0.111814      0.011175
      0.70918     -3.49622      7.68450        -0.012838     -0.003331      0.007533
      0.83340      5.58156      6.67638        -0.001614     -0.005601     -0.001805
      0.78813      1.14270      2.93849         0.000353      0.015257     -0.029320
      0.89333     -1.84791      9.81463         0.005356      0.005562     -0.002838
      0.88112      1.45355      6.84849         0.002204      0.009680      0.025188
      1.44097     -4.94486      9.80393         0.014218      0.002347      0.002512
      1.91746     -1.18357      7.47011        -0.003816     -0.004417     -0.009777
      1.83145     -0.36099      4.87149        -0.089353      0.004929     -0.003609
     -2.08034      1.07755     12.21210        -0.015688     -0.000662     -0.001846
     -5.86144     -1.31149      7.24061        -0.006929     -0.000401      0.002418
     -1.77058      5.90155      7.24711         0.005600      0.004705      0.008280
     -0.59155     -5.69423      8.20829        -0.005124     -0.009667      0.051652
      3.68290      0.90987      6.66912        -0.008682     -0.005002     -0.034590
      4.54028      3.40861      6.97310        -0.011931     -0.000217     -0.007513
     -4.62190     -1.81308      8.16673        -0.010583      0.004832      0.003062
     -1.88353     -0.24112      8.19989        -0.009743      0.002333     -0.002496
     -1.87565     -0.30054     11.36513        -0.010922      0.001217     -0.004883
     -0.68211      5.05187      6.40035        -0.007624      0.002109      0.002744
     -0.58794      1.94682      6.49289         0.006566     -0.006472      0.002454
     -0.54553      1.96603      3.33083        -0.004128      0.001786     -0.007032
      0.72556     -1.93092      8.20482        -0.005416     -0.000191     -0.004319
      0.75835     -1.92851     11.42161        -0.007069      0.001406     -0.006938
      0.86469     -5.00341      8.29471        -0.008740     -0.001230      0.016627
      2.05867      0.25462      3.40331        -0.031166      0.012261     -0.005980
      4.91303      1.88274      6.47642        -0.007892     -0.000711     -0.005859
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62810681 eV

  ML energy  without entropy=     -320.62810681  ML energy(sigma->0) =     -320.62810681

      MLFF:  cpu time      0.0100: real time      0.0209
     LOOP+:  cpu time      0.0100: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.87060302 E(eV): -.32062811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1054  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66818   -13.11276   -14.63613     0.77601    -1.28515    -0.51619
  in kB     -27.21784   -26.11182   -29.14534     1.54529    -2.55917    -1.02790
  external pressure =      -27.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.49 kB
  Total+kin.   -27.218     -26.112     -29.145       1.545      -2.559      -1.028
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10499      0.25518      6.51262        -0.025885      0.002598      0.000673
      0.38541     -4.02760      4.78174         0.026153      0.034124      0.006339
      1.34932     -3.02230      4.72384         0.144545     -0.090101     -0.014360
      0.91290     -1.98922      4.82187         0.085848      0.005639     -0.019919
     -2.10370      3.78942      8.64286         0.041050     -0.063142      0.000499
      2.03955     -3.12697      5.57956         0.025590     -0.042447      0.002486
     -5.04463     -1.68696      9.73414        -0.004242      0.002735      0.002977
     -4.22550     -3.35503      7.84096        -0.008139      0.002580      0.004982
     -3.35259     -0.84657      7.87126        -0.005296      0.001374     -0.000476
     -1.77605      0.13680      9.79245        -0.009783      0.005919     -0.001663
     -1.75455      1.37046      2.43958        -0.015659      0.000247      0.014531
     -1.74122      1.14849      7.36191        -0.001201     -0.000624     -0.004721
     -0.94562      1.81414      4.90173         0.023584     -0.008156      0.001026
     -0.81265      3.52031      6.92876        -0.010169     -0.001197      0.004357
     -0.74924     -1.32731      7.78522        -0.002334      0.003502      0.004645
     -0.52977     -1.03794     11.88613        -0.003387      0.004180     -0.006169
     -4.40058      2.05456      9.67013        -0.035340      0.112139      0.011209
      0.70915     -3.49623      7.68452        -0.012843     -0.003335      0.007550
      0.83340      5.58154      6.67637        -0.001617     -0.005627     -0.001825
      0.78813      1.14274      2.93840         0.000351      0.015301     -0.029348
      0.89335     -1.84789      9.81462         0.005365      0.005568     -0.002838
      0.88112      1.45358      6.84856         0.002209      0.009712      0.025198
      1.44101     -4.94485      9.80394         0.014263      0.002352      0.002515
      1.91745     -1.18358      7.47008        -0.003821     -0.004400     -0.009759
      1.83120     -0.36098      4.87148        -0.089436      0.004927     -0.003641
     -2.08038      1.07755     12.21209        -0.015737     -0.000671     -0.001857
     -5.86146     -1.31149      7.24062        -0.006947     -0.000398      0.002431
     -1.77057      5.90156      7.24714         0.005613      0.004734      0.008276
     -0.59156     -5.69426      8.20844        -0.005145     -0.009663      0.051768
      3.68288      0.90985      6.66902        -0.008697     -0.005010     -0.034678
      4.54025      3.40861      6.97308        -0.011945     -0.000224     -0.007525
     -4.62192     -1.81308      8.16673        -0.010607      0.004829      0.003068
     -1.88354     -0.24111      8.19988        -0.009764      0.002331     -0.002500
     -1.87567     -0.30054     11.36512        -0.010949      0.001208     -0.004902
     -0.68212      5.05187      6.40036        -0.007647      0.002082      0.002768
     -0.58793      1.94681      6.49289         0.006565     -0.006461      0.002442
     -0.54554      1.96603      3.33082        -0.004154      0.001818     -0.007058
      0.72555     -1.93092      8.20482        -0.005427     -0.000194     -0.004321
      0.75834     -1.92851     11.42160        -0.007084      0.001402     -0.006944
      0.86467     -5.00342      8.29473        -0.008758     -0.001232      0.016666
      2.05862      0.25464      3.40330        -0.031226      0.012303     -0.006028
      4.91302      1.88274      6.47641        -0.007893     -0.000721     -0.005878
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62855413 eV

  ML energy  without entropy=     -320.62855413  ML energy(sigma->0) =     -320.62855413

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.87267262 E(eV): -.32062855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1055  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66943   -13.11448   -14.63687     0.77387    -1.28491    -0.51594
  in kB     -27.22032   -26.11523   -29.14682     1.54103    -2.55867    -1.02741
  external pressure =      -27.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.49 kB
  Total+kin.   -27.220     -26.115     -29.147       1.541      -2.559      -1.027
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10494      0.25518      6.51262        -0.025935      0.002600      0.000701
      0.38550     -4.02747      4.78176         0.026212      0.034239      0.006338
      1.34986     -3.02264      4.72379         0.144823     -0.090322     -0.014381
      0.91419     -1.98913      4.82157         0.086026      0.005600     -0.019938
     -2.10309      3.78847      8.64287         0.041090     -0.063283      0.000508
      2.03994     -3.12761      5.57960         0.025626     -0.042562      0.002488
     -5.04464     -1.68695      9.73414        -0.004249      0.002680      0.002988
     -4.22552     -3.35502      7.84097        -0.008154      0.002586      0.004952
     -3.35261     -0.84657      7.87126        -0.005312      0.001378     -0.000460
     -1.77608      0.13682      9.79245        -0.009789      0.005936     -0.001669
     -1.75459      1.37046      2.43962        -0.015688      0.000230      0.014562
     -1.74123      1.14849      7.36190        -0.001196     -0.000644     -0.004751
     -0.94555      1.81411      4.90173         0.023602     -0.008104      0.001021
     -0.81268      3.52031      6.92877        -0.010197     -0.001205      0.004421
     -0.74925     -1.32730      7.78523        -0.002347      0.003492      0.004660
     -0.52978     -1.03793     11.88611        -0.003397      0.004182     -0.006179
     -4.40068      2.05487      9.67017        -0.035410      0.112465      0.011243
      0.70911     -3.49624      7.68454        -0.012847     -0.003339      0.007565
      0.83340      5.58153      6.67637        -0.001620     -0.005654     -0.001846
      0.78813      1.14278      2.93832         0.000350      0.015345     -0.029376
      0.89336     -1.84788      9.81461         0.005375      0.005573     -0.002839
      0.88113      1.45361      6.84864         0.002215      0.009743      0.025209
      1.44105     -4.94485      9.80395         0.014307      0.002356      0.002518
      1.91744     -1.18359      7.47005        -0.003825     -0.004384     -0.009742
      1.83095     -0.36097      4.87147        -0.089517      0.004923     -0.003674
     -2.08043      1.07754     12.21209        -0.015786     -0.000679     -0.001867
     -5.86148     -1.31149      7.24063        -0.006966     -0.000395      0.002444
     -1.77055      5.90158      7.24716         0.005626      0.004763      0.008273
     -0.59158     -5.69429      8.20858        -0.005167     -0.009659      0.051883
      3.68285      0.90984      6.66892        -0.008713     -0.005018     -0.034766
      4.54021      3.40860      6.97306        -0.011959     -0.000231     -0.007537
     -4.62193     -1.81307      8.16674        -0.010630      0.004826      0.003073
     -1.88356     -0.24111      8.19988        -0.009786      0.002330     -0.002504
     -1.87569     -0.30053     11.36511        -0.010977      0.001198     -0.004920
     -0.68214      5.05188      6.40036        -0.007671      0.002054      0.002792
     -0.58792      1.94680      6.49289         0.006563     -0.006450      0.002431
     -0.54555      1.96603      3.33081        -0.004181      0.001849     -0.007084
      0.72554     -1.93092      8.20481        -0.005439     -0.000196     -0.004322
      0.75833     -1.92850     11.42159        -0.007099      0.001398     -0.006950
      0.86466     -5.00342      8.29476        -0.008777     -0.001234      0.016705
      2.05857      0.25466      3.40329        -0.031286      0.012343     -0.006075
      4.91300      1.88274      6.47640        -0.007895     -0.000732     -0.005898
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62900206 eV

  ML energy  without entropy=     -320.62900206  ML energy(sigma->0) =     -320.62900206

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.87474078 E(eV): -.32062900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1056  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67066   -13.11619   -14.63761     0.77173    -1.28465    -0.51570
  in kB     -27.22279   -26.11865   -29.14830     1.53677    -2.55817    -1.02693
  external pressure =      -27.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.50 kB
  Total+kin.   -27.223     -26.119     -29.148       1.537      -2.558      -1.027
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10490      0.25518      6.51262        -0.025986      0.002602      0.000728
      0.38560     -4.02735      4.78178         0.026273      0.034353      0.006337
      1.35041     -3.02298      4.72373         0.145100     -0.090541     -0.014401
      0.91548     -1.98905      4.82127         0.086204      0.005560     -0.019957
     -2.10247      3.78753      8.64288         0.041129     -0.063422      0.000517
      2.04032     -3.12825      5.57963         0.025662     -0.042677      0.002491
     -5.04465     -1.68694      9.73415        -0.004255      0.002625      0.002998
     -4.22555     -3.35502      7.84099        -0.008170      0.002593      0.004921
     -3.35262     -0.84656      7.87125        -0.005328      0.001383     -0.000444
     -1.77611      0.13684      9.79244        -0.009795      0.005953     -0.001674
     -1.75464      1.37047      2.43966        -0.015717      0.000213      0.014593
     -1.74123      1.14849      7.36188        -0.001191     -0.000664     -0.004781
     -0.94549      1.81409      4.90173         0.023620     -0.008053      0.001016
     -0.81271      3.52031      6.92878        -0.010224     -0.001212      0.004485
     -0.74925     -1.32729      7.78524        -0.002360      0.003481      0.004675
     -0.52979     -1.03792     11.88610        -0.003408      0.004184     -0.006188
     -4.40077      2.05519      9.67020        -0.035479      0.112791      0.011277
      0.70908     -3.49625      7.68456        -0.012851     -0.003343      0.007581
      0.83339      5.58151      6.67636        -0.001623     -0.005681     -0.001866
      0.78814      1.14283      2.93824         0.000348      0.015388     -0.029403
      0.89338     -1.84786      9.81460         0.005384      0.005579     -0.002840
      0.88113      1.45363      6.84871         0.002220      0.009773      0.025220
      1.44109     -4.94484      9.80396         0.014352      0.002360      0.002521
      1.91743     -1.18361      7.47003        -0.003830     -0.004367     -0.009724
      1.83069     -0.36095      4.87146        -0.089596      0.004919     -0.003706
     -2.08047      1.07754     12.21208        -0.015835     -0.000688     -0.001878
     -5.86150     -1.31149      7.24063        -0.006984     -0.000391      0.002457
     -1.77054      5.90159      7.24718         0.005639      0.004792      0.008269
     -0.59159     -5.69431      8.20873        -0.005189     -0.009655      0.051997
      3.68283      0.90983      6.66883        -0.008729     -0.005026     -0.034854
      4.54018      3.40860      6.97304        -0.011973     -0.000238     -0.007549
     -4.62195     -1.81306      8.16674        -0.010654      0.004823      0.003079
     -1.88357     -0.24111      8.19988        -0.009807      0.002329     -0.002508
     -1.87570     -0.30053     11.36511        -0.011004      0.001189     -0.004938
     -0.68215      5.05188      6.40037        -0.007694      0.002027      0.002816
     -0.58791      1.94679      6.49290         0.006562     -0.006439      0.002420
     -0.54555      1.96604      3.33080        -0.004207      0.001881     -0.007111
      0.72553     -1.93092      8.20480        -0.005451     -0.000199     -0.004324
      0.75832     -1.92850     11.42158        -0.007115      0.001394     -0.006956
      0.86465     -5.00342      8.29479        -0.008796     -0.001236      0.016744
      2.05851      0.25468      3.40328        -0.031345      0.012384     -0.006122
      4.91299      1.88274      6.47639        -0.007896     -0.000743     -0.005918
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62945059 eV

  ML energy  without entropy=     -320.62945059  ML energy(sigma->0) =     -320.62945059

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.87680744 E(eV): -.32062945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1057  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67190   -13.11792   -14.63835     0.76960    -1.28440    -0.51546
  in kB     -27.22525   -26.12208   -29.14977     1.53252    -2.55767    -1.02645
  external pressure =      -27.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.50 kB
  Total+kin.   -27.225     -26.122     -29.150       1.532      -2.558      -1.026
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10486      0.25519      6.51262        -0.026036      0.002603      0.000755
      0.38570     -4.02722      4.78181         0.026334      0.034467      0.006336
      1.35095     -3.02332      4.72368         0.145376     -0.090760     -0.014421
      0.91677     -1.98896      4.82097         0.086380      0.005520     -0.019975
     -2.10186      3.78658      8.64289         0.041169     -0.063561      0.000527
      2.04070     -3.12888      5.57967         0.025698     -0.042791      0.002494
     -5.04466     -1.68693      9.73416        -0.004261      0.002570      0.003008
     -4.22557     -3.35501      7.84100        -0.008185      0.002599      0.004891
     -3.35264     -0.84656      7.87125        -0.005344      0.001388     -0.000429
     -1.77613      0.13685      9.79244        -0.009801      0.005970     -0.001680
     -1.75468      1.37047      2.43970        -0.015746      0.000195      0.014624
     -1.74123      1.14849      7.36187        -0.001187     -0.000684     -0.004810
     -0.94542      1.81407      4.90174         0.023637     -0.008001      0.001011
     -0.81274      3.52030      6.92880        -0.010251     -0.001220      0.004548
     -0.74926     -1.32728      7.78525        -0.002373      0.003471      0.004691
     -0.52980     -1.03790     11.88608        -0.003419      0.004185     -0.006198
     -4.40087      2.05551      9.67023        -0.035547      0.113116      0.011310
      0.70904     -3.49626      7.68458        -0.012855     -0.003347      0.007597
      0.83339      5.58150      6.67636        -0.001625     -0.005707     -0.001886
      0.78814      1.14287      2.93816         0.000347      0.015432     -0.029431
      0.89339     -1.84785      9.81459         0.005394      0.005584     -0.002840
      0.88114      1.45366      6.84878         0.002225      0.009804      0.025230
      1.44113     -4.94483      9.80396         0.014396      0.002365      0.002524
      1.91742     -1.18362      7.47000        -0.003834     -0.004351     -0.009706
      1.83044     -0.36094      4.87145        -0.089674      0.004914     -0.003739
     -2.08052      1.07754     12.21208        -0.015884     -0.000696     -0.001889
     -5.86151     -1.31149      7.24064        -0.007003     -0.000388      0.002470
     -1.77052      5.90160      7.24721         0.005651      0.004821      0.008266
     -0.59161     -5.69434      8.20887        -0.005210     -0.009650      0.052111
      3.68280      0.90981      6.66873        -0.008745     -0.005033     -0.034942
      4.54015      3.40860      6.97302        -0.011987     -0.000245     -0.007561
     -4.62197     -1.81305      8.16675        -0.010677      0.004820      0.003085
     -1.88359     -0.24110      8.19987        -0.009829      0.002328     -0.002513
     -1.87572     -0.30053     11.36510        -0.011032      0.001179     -0.004956
     -0.68216      5.05188      6.40037        -0.007717      0.002000      0.002839
     -0.58790      1.94678      6.49290         0.006560     -0.006428      0.002408
     -0.54556      1.96604      3.33078        -0.004233      0.001912     -0.007137
      0.72553     -1.93092      8.20479        -0.005463     -0.000201     -0.004326
      0.75831     -1.92850     11.42156        -0.007130      0.001390     -0.006962
      0.86463     -5.00342      8.29481        -0.008816     -0.001238      0.016783
      2.05847      0.25470      3.40328        -0.031405      0.012423     -0.006169
      4.91298      1.88274      6.47638        -0.007897     -0.000754     -0.005938
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.62989971 eV

  ML energy  without entropy=     -320.62989971  ML energy(sigma->0) =     -320.62989971

      MLFF:  cpu time      0.0100: real time      0.0218
     LOOP+:  cpu time      0.0100: real time      0.0218

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.87887266 E(eV): -.32062990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1058  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67314   -13.11964   -14.63909     0.76746    -1.28415    -0.51522
  in kB     -27.22771   -26.12552   -29.15124     1.52826    -2.55717    -1.02597
  external pressure =      -27.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.50 kB
  Total+kin.   -27.228     -26.125     -29.151       1.528      -2.557      -1.026
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10481      0.25519      6.51262        -0.026086      0.002603      0.000782
      0.38580     -4.02709      4.78183         0.026395      0.034581      0.006334
      1.35149     -3.02365      4.72363         0.145650     -0.090978     -0.014440
      0.91805     -1.98888      4.82067         0.086554      0.005480     -0.019992
     -2.10124      3.78563      8.64289         0.041207     -0.063698      0.000536
      2.04109     -3.12952      5.57971         0.025734     -0.042904      0.002496
     -5.04468     -1.68692      9.73417        -0.004267      0.002515      0.003018
     -4.22559     -3.35500      7.84101        -0.008201      0.002606      0.004861
     -3.35265     -0.84655      7.87125        -0.005360      0.001392     -0.000413
     -1.77616      0.13687      9.79243        -0.009807      0.005987     -0.001685
     -1.75472      1.37047      2.43974        -0.015775      0.000178      0.014654
     -1.74124      1.14849      7.36186        -0.001182     -0.000703     -0.004840
     -0.94536      1.81405      4.90174         0.023655     -0.007950      0.001006
     -0.81276      3.52030      6.92881        -0.010278     -0.001228      0.004610
     -0.74927     -1.32727      7.78527        -0.002386      0.003461      0.004706
     -0.52981     -1.03789     11.88606        -0.003429      0.004187     -0.006208
     -4.40097      2.05582      9.67026        -0.035614      0.113441      0.011344
      0.70900     -3.49626      7.68461        -0.012859     -0.003351      0.007613
      0.83338      5.58148      6.67635        -0.001628     -0.005733     -0.001906
      0.78814      1.14291      2.93807         0.000345      0.015475     -0.029458
      0.89341     -1.84783      9.81459         0.005403      0.005590     -0.002841
      0.88115      1.45369      6.84885         0.002230      0.009833      0.025240
      1.44117     -4.94483      9.80397         0.014440      0.002369      0.002526
      1.91741     -1.18363      7.46997        -0.003839     -0.004334     -0.009688
      1.83019     -0.36093      4.87143        -0.089749      0.004908     -0.003772
     -2.08056      1.07754     12.21207        -0.015933     -0.000705     -0.001900
     -5.86153     -1.31149      7.24065        -0.007021     -0.000385      0.002483
     -1.77051      5.90162      7.24723         0.005663      0.004849      0.008261
     -0.59162     -5.69437      8.20902        -0.005232     -0.009646      0.052224
      3.68278      0.90980      6.66863        -0.008761     -0.005041     -0.035028
      4.54011      3.40860      6.97300        -0.012001     -0.000252     -0.007573
     -4.62198     -1.81305      8.16675        -0.010701      0.004817      0.003090
     -1.88360     -0.24110      8.19987        -0.009850      0.002327     -0.002517
     -1.87574     -0.30053     11.36509        -0.011059      0.001170     -0.004974
     -0.68217      5.05189      6.40038        -0.007740      0.001973      0.002863
     -0.58789      1.94677      6.49290         0.006558     -0.006417      0.002396
     -0.54557      1.96604      3.33077        -0.004259      0.001944     -0.007163
      0.72552     -1.93092      8.20479        -0.005475     -0.000203     -0.004327
      0.75830     -1.92850     11.42155        -0.007145      0.001386     -0.006968
      0.86462     -5.00342      8.29484        -0.008835     -0.001240      0.016822
      2.05842      0.25472      3.40327        -0.031464      0.012463     -0.006216
      4.91296      1.88273      6.47637        -0.007899     -0.000765     -0.005958
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63034943 eV

  ML energy  without entropy=     -320.63034943  ML energy(sigma->0) =     -320.63034943

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.88093642 E(eV): -.32063035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1059  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67437   -13.12136   -14.63982     0.76531    -1.28390    -0.51498
  in kB     -27.23016   -26.12893   -29.15269     1.52399    -2.55667    -1.02549
  external pressure =      -27.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.50 kB
  Total+kin.   -27.230     -26.129     -29.153       1.524      -2.557      -1.026
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10477      0.25520      6.51262        -0.026136      0.002604      0.000809
      0.38590     -4.02696      4.78185         0.026458      0.034693      0.006332
      1.35203     -3.02399      4.72357         0.145924     -0.091195     -0.014459
      0.91934     -1.98880      4.82038         0.086726      0.005442     -0.020010
     -2.10063      3.78469      8.64290         0.041246     -0.063834      0.000545
      2.04147     -3.13016      5.57974         0.025770     -0.043017      0.002499
     -5.04469     -1.68692      9.73418        -0.004274      0.002460      0.003028
     -4.22562     -3.35499      7.84103        -0.008216      0.002612      0.004830
     -3.35267     -0.84655      7.87125        -0.005377      0.001397     -0.000397
     -1.77619      0.13689      9.79243        -0.009813      0.006004     -0.001690
     -1.75477      1.37047      2.43978        -0.015804      0.000161      0.014685
     -1.74124      1.14848      7.36184        -0.001178     -0.000723     -0.004869
     -0.94529      1.81402      4.90174         0.023672     -0.007899      0.001001
     -0.81279      3.52030      6.92882        -0.010304     -0.001236      0.004673
     -0.74927     -1.32726      7.78528        -0.002398      0.003450      0.004721
     -0.52982     -1.03788     11.88605        -0.003440      0.004188     -0.006218
     -4.40107      2.05614      9.67029        -0.035681      0.113766      0.011376
      0.70897     -3.49627      7.68463        -0.012863     -0.003355      0.007629
      0.83338      5.58146      6.67635        -0.001630     -0.005759     -0.001927
      0.78814      1.14295      2.93799         0.000343      0.015518     -0.029485
      0.89342     -1.84782      9.81458         0.005413      0.005595     -0.002842
      0.88115      1.45372      6.84892         0.002235      0.009863      0.025250
      1.44121     -4.94482      9.80398         0.014484      0.002373      0.002529
      1.91740     -1.18364      7.46994        -0.003843     -0.004317     -0.009669
      1.82994     -0.36091      4.87142        -0.089823      0.004901     -0.003805
     -2.08060      1.07754     12.21206        -0.015982     -0.000713     -0.001911
     -5.86155     -1.31149      7.24065        -0.007040     -0.000382      0.002496
     -1.77049      5.90163      7.24725         0.005675      0.004878      0.008257
     -0.59163     -5.69439      8.20916        -0.005254     -0.009641      0.052337
      3.68275      0.90978      6.66853        -0.008777     -0.005049     -0.035115
      4.54008      3.40860      6.97298        -0.012014     -0.000259     -0.007585
     -4.62200     -1.81304      8.16676        -0.010725      0.004814      0.003096
     -1.88362     -0.24110      8.19986        -0.009871      0.002326     -0.002521
     -1.87576     -0.30053     11.36508        -0.011087      0.001161     -0.004991
     -0.68219      5.05189      6.40038        -0.007763      0.001946      0.002887
     -0.58788      1.94676      6.49291         0.006557     -0.006406      0.002385
     -0.54557      1.96605      3.33076        -0.004286      0.001976     -0.007190
      0.72551     -1.93092      8.20478        -0.005487     -0.000206     -0.004329
      0.75829     -1.92849     11.42154        -0.007159      0.001379     -0.006973
      0.86460     -5.00343      8.29487        -0.008855     -0.001242      0.016861
      2.05837      0.25473      3.40326        -0.031523      0.012502     -0.006263
      4.91295      1.88273      6.47636        -0.007901     -0.000776     -0.005977
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63079973 eV

  ML energy  without entropy=     -320.63079973  ML energy(sigma->0) =     -320.63079973

      MLFF:  cpu time      0.0100: real time      0.0181
     LOOP+:  cpu time      0.0100: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.88299877 E(eV): -.32063080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1060  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67560   -13.12309   -14.64055     0.76317    -1.28365    -0.51474
  in kB     -27.23262   -26.13238   -29.15414     1.51973    -2.55617    -1.02502
  external pressure =      -27.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.51 kB
  Total+kin.   -27.232     -26.132     -29.154       1.520      -2.556      -1.025
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10473      0.25520      6.51263        -0.026185      0.002604      0.000835
      0.38599     -4.02683      4.78188         0.026521      0.034806      0.006331
      1.35257     -3.02433      4.72352         0.146196     -0.091410     -0.014477
      0.92062     -1.98872      4.82008         0.086897      0.005400     -0.020026
     -2.10002      3.78374      8.64291         0.041283     -0.063969      0.000555
      2.04185     -3.13079      5.57978         0.025806     -0.043130      0.002501
     -5.04470     -1.68691      9.73419        -0.004280      0.002405      0.003038
     -4.22564     -3.35499      7.84104        -0.008232      0.002619      0.004800
     -3.35268     -0.84655      7.87125        -0.005393      0.001401     -0.000382
     -1.77622      0.13690      9.79242        -0.009819      0.006021     -0.001696
     -1.75481      1.37047      2.43982        -0.015833      0.000143      0.014715
     -1.74124      1.14848      7.36183        -0.001173     -0.000742     -0.004899
     -0.94522      1.81400      4.90174         0.023689     -0.007847      0.000996
     -0.81282      3.52029      6.92884        -0.010329     -0.001244      0.004735
     -0.74928     -1.32725      7.78529        -0.002411      0.003440      0.004737
     -0.52983     -1.03787     11.88603        -0.003451      0.004190     -0.006228
     -4.40117      2.05645      9.67032        -0.035747      0.114091      0.011409
      0.70893     -3.49628      7.68465        -0.012868     -0.003359      0.007645
      0.83337      5.58145      6.67634        -0.001633     -0.005785     -0.001947
      0.78814      1.14300      2.93791         0.000342      0.015561     -0.029512
      0.89344     -1.84780      9.81457         0.005423      0.005600     -0.002842
      0.88116      1.45374      6.84899         0.002240      0.009892      0.025260
      1.44125     -4.94481      9.80398         0.014528      0.002377      0.002532
      1.91738     -1.18366      7.46992        -0.003847     -0.004301     -0.009651
      1.82969     -0.36090      4.87141        -0.089895      0.004893     -0.003838
     -2.08065      1.07753     12.21206        -0.016030     -0.000721     -0.001922
     -5.86157     -1.31149      7.24066        -0.007058     -0.000378      0.002509
     -1.77047      5.90164      7.24728         0.005687      0.004906      0.008253
     -0.59165     -5.69442      8.20931        -0.005276     -0.009637      0.052449
      3.68273      0.90977      6.66844        -0.008793     -0.005056     -0.035201
      4.54005      3.40860      6.97296        -0.012028     -0.000266     -0.007597
     -4.62202     -1.81303      8.16676        -0.010749      0.004811      0.003101
     -1.88363     -0.24109      8.19986        -0.009893      0.002325     -0.002525
     -1.87577     -0.30052     11.36507        -0.011114      0.001152     -0.005009
     -0.68220      5.05189      6.40038        -0.007786      0.001919      0.002910
     -0.58787      1.94675      6.49291         0.006555     -0.006395      0.002373
     -0.54558      1.96605      3.33075        -0.004312      0.002007     -0.007216
      0.72550     -1.93092      8.20477        -0.005499     -0.000208     -0.004331
      0.75827     -1.92849     11.42153        -0.007175      0.001375     -0.006979
      0.86459     -5.00343      8.29489        -0.008874     -0.001244      0.016899
      2.05832      0.25475      3.40325        -0.031581      0.012540     -0.006309
      4.91294      1.88273      6.47635        -0.007902     -0.000787     -0.005997
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63125062 eV

  ML energy  without entropy=     -320.63125062  ML energy(sigma->0) =     -320.63125062

      MLFF:  cpu time      0.0101: real time      0.0153
     LOOP+:  cpu time      0.0101: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.88505968 E(eV): -.32063125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1061  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67684   -13.12483   -14.64127     0.76103    -1.28340    -0.51451
  in kB     -27.23509   -26.13584   -29.15559     1.51547    -2.55566    -1.02456
  external pressure =      -27.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.51 kB
  Total+kin.   -27.235     -26.136     -29.156       1.515      -2.556      -1.025
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10469      0.25521      6.51263        -0.026234      0.002603      0.000861
      0.38609     -4.02671      4.78190         0.026584      0.034918      0.006329
      1.35311     -3.02467      4.72347         0.146467     -0.091623     -0.014494
      0.92190     -1.98864      4.81978         0.087067      0.005357     -0.020042
     -2.09941      3.78280      8.64292         0.041320     -0.064103      0.000564
      2.04223     -3.13143      5.57982         0.025841     -0.043241      0.002504
     -5.04471     -1.68690      9.73419        -0.004286      0.002350      0.003048
     -4.22566     -3.35498      7.84105        -0.008248      0.002625      0.004769
     -3.35270     -0.84654      7.87125        -0.005409      0.001406     -0.000366
     -1.77624      0.13692      9.79242        -0.009825      0.006038     -0.001701
     -1.75485      1.37047      2.43986        -0.015861      0.000126      0.014746
     -1.74125      1.14848      7.36181        -0.001169     -0.000762     -0.004928
     -0.94516      1.81398      4.90175         0.023706     -0.007796      0.000990
     -0.81285      3.52029      6.92885        -0.010354     -0.001251      0.004797
     -0.74929     -1.32724      7.78531        -0.002424      0.003430      0.004752
     -0.52984     -1.03786     11.88601        -0.003461      0.004191     -0.006238
     -4.40127      2.05677      9.67035        -0.035812      0.114416      0.011441
      0.70890     -3.49629      7.68467        -0.012872     -0.003363      0.007660
      0.83337      5.58143      6.67634        -0.001636     -0.005811     -0.001967
      0.78814      1.14304      2.93783         0.000340      0.015604     -0.029538
      0.89345     -1.84779      9.81456         0.005432      0.005606     -0.002843
      0.88117      1.45377      6.84906         0.002245      0.009921      0.025270
      1.44129     -4.94481      9.80399         0.014572      0.002382      0.002535
      1.91737     -1.18367      7.46989        -0.003851     -0.004284     -0.009632
      1.82944     -0.36088      4.87140        -0.089965      0.004885     -0.003871
     -2.08069      1.07753     12.21205        -0.016079     -0.000729     -0.001932
     -5.86159     -1.31149      7.24067        -0.007077     -0.000375      0.002522
     -1.77046      5.90166      7.24730         0.005699      0.004934      0.008248
     -0.59166     -5.69445      8.20945        -0.005298     -0.009632      0.052560
      3.68271      0.90976      6.66834        -0.008808     -0.005064     -0.035287
      4.54001      3.40860      6.97294        -0.012041     -0.000273     -0.007609
     -4.62204     -1.81302      8.16677        -0.010773      0.004808      0.003107
     -1.88365     -0.24109      8.19986        -0.009915      0.002325     -0.002529
     -1.87579     -0.30052     11.36507        -0.011142      0.001143     -0.005026
     -0.68221      5.05190      6.40039        -0.007809      0.001892      0.002934
     -0.58786      1.94674      6.49292         0.006553     -0.006384      0.002362
     -0.54559      1.96605      3.33074        -0.004338      0.002039     -0.007243
      0.72549     -1.93092      8.20477        -0.005511     -0.000211     -0.004332
      0.75826     -1.92849     11.42152        -0.007190      0.001372     -0.006985
      0.86458     -5.00343      8.29492        -0.008894     -0.001246      0.016938
      2.05827      0.25477      3.40324        -0.031640      0.012578     -0.006355
      4.91293      1.88273      6.47634        -0.007904     -0.000799     -0.006016
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63170209 eV

  ML energy  without entropy=     -320.63170209  ML energy(sigma->0) =     -320.63170209

      MLFF:  cpu time      0.0114: real time      0.0124
     LOOP+:  cpu time      0.0114: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.88711919 E(eV): -.32063170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1062  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67808   -13.12657   -14.64200     0.75889    -1.28314    -0.51428
  in kB     -27.23755   -26.13931   -29.15703     1.51120    -2.55516    -1.02410
  external pressure =      -27.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.51 kB
  Total+kin.   -27.237     -26.139     -29.157       1.511      -2.555      -1.024
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10464      0.25521      6.51263        -0.026283      0.002602      0.000886
      0.38619     -4.02658      4.78192         0.026649      0.035029      0.006327
      1.35365     -3.02500      4.72341         0.146737     -0.091836     -0.014510
      0.92319     -1.98856      4.81949         0.087235      0.005314     -0.020057
     -2.09880      3.78186      8.64293         0.041357     -0.064235      0.000574
      2.04261     -3.13207      5.57986         0.025876     -0.043353      0.002507
     -5.04472     -1.68690      9.73420        -0.004293      0.002296      0.003058
     -4.22568     -3.35497      7.84107        -0.008263      0.002632      0.004738
     -3.35271     -0.84654      7.87125        -0.005425      0.001411     -0.000351
     -1.77627      0.13694      9.79241        -0.009831      0.006055     -0.001707
     -1.75490      1.37047      2.43991        -0.015890      0.000109      0.014776
     -1.74125      1.14848      7.36180        -0.001165     -0.000781     -0.004958
     -0.94509      1.81396      4.90175         0.023723     -0.007745      0.000985
     -0.81288      3.52028      6.92886        -0.010379     -0.001259      0.004858
     -0.74929     -1.32723      7.78532        -0.002437      0.003420      0.004767
     -0.52985     -1.03785     11.88599        -0.003472      0.004192     -0.006248
     -4.40137      2.05708      9.67039        -0.035876      0.114740      0.011472
      0.70886     -3.49630      7.68469        -0.012876     -0.003367      0.007676
      0.83336      5.58142      6.67633        -0.001638     -0.005837     -0.001987
      0.78814      1.14308      2.93775         0.000339      0.015647     -0.029564
      0.89347     -1.84777      9.81455         0.005442      0.005611     -0.002843
      0.88117      1.45380      6.84913         0.002249      0.009950      0.025280
      1.44133     -4.94480      9.80400         0.014617      0.002386      0.002538
      1.91736     -1.18368      7.46986        -0.003855     -0.004268     -0.009613
      1.82920     -0.36087      4.87139        -0.090033      0.004876     -0.003904
     -2.08074      1.07753     12.21205        -0.016128     -0.000737     -0.001943
     -5.86161     -1.31149      7.24067        -0.007096     -0.000372      0.002534
     -1.77044      5.90167      7.24732         0.005710      0.004962      0.008243
     -0.59168     -5.69447      8.20960        -0.005319     -0.009628      0.052671
      3.68268      0.90974      6.66824        -0.008824     -0.005071     -0.035372
      4.53998      3.40860      6.97291        -0.012055     -0.000279     -0.007621
     -4.62205     -1.81302      8.16677        -0.010797      0.004806      0.003112
     -1.88367     -0.24109      8.19985        -0.009936      0.002324     -0.002533
     -1.87581     -0.30052     11.36506        -0.011169      0.001134     -0.005044
     -0.68222      5.05190      6.40039        -0.007832      0.001865      0.002957
     -0.58785      1.94673      6.49292         0.006551     -0.006373      0.002350
     -0.54559      1.96605      3.33073        -0.004364      0.002070     -0.007269
      0.72548     -1.93092      8.20476        -0.005523     -0.000213     -0.004334
      0.75825     -1.92849     11.42151        -0.007206      0.001368     -0.006991
      0.86456     -5.00343      8.29495        -0.008914     -0.001248      0.016976
      2.05822      0.25479      3.40323        -0.031698      0.012616     -0.006400
      4.91291      1.88273      6.47633        -0.007906     -0.000810     -0.006036
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63215413 eV

  ML energy  without entropy=     -320.63215413  ML energy(sigma->0) =     -320.63215413

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.88917729 E(eV): -.32063215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1063  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67932   -13.12831   -14.64272     0.75675    -1.28289    -0.51405
  in kB     -27.24002   -26.14279   -29.15846     1.50694    -2.55465    -1.02364
  external pressure =      -27.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.51 kB
  Total+kin.   -27.240     -26.143     -29.158       1.507      -2.555      -1.024
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10460      0.25521      6.51263        -0.026332      0.002601      0.000911
      0.38629     -4.02645      4.78195         0.026714      0.035140      0.006324
      1.35418     -3.02534      4.72336         0.147006     -0.092048     -0.014526
      0.92447     -1.98848      4.81919         0.087401      0.005270     -0.020071
     -2.09819      3.78091      8.64293         0.041393     -0.064366      0.000584
      2.04299     -3.13270      5.57989         0.025911     -0.043463      0.002510
     -5.04474     -1.68689      9.73421        -0.004299      0.002241      0.003068
     -4.22571     -3.35497      7.84108        -0.008279      0.002638      0.004708
     -3.35273     -0.84653      7.87125        -0.005442      0.001415     -0.000335
     -1.77630      0.13695      9.79241        -0.009837      0.006072     -0.001712
     -1.75494      1.37047      2.43995        -0.015919      0.000092      0.014806
     -1.74125      1.14848      7.36179        -0.001161     -0.000800     -0.004987
     -0.94503      1.81394      4.90175         0.023740     -0.007694      0.000980
     -0.81291      3.52028      6.92887        -0.010403     -0.001267      0.004919
     -0.74930     -1.32722      7.78533        -0.002451      0.003409      0.004783
     -0.52985     -1.03783     11.88598        -0.003483      0.004194     -0.006258
     -4.40147      2.05740      9.67042        -0.035940      0.115064      0.011504
      0.70883     -3.49631      7.68471        -0.012880     -0.003371      0.007692
      0.83336      5.58140      6.67632        -0.001641     -0.005863     -0.002007
      0.78814      1.14313      2.93766         0.000337      0.015689     -0.029590
      0.89348     -1.84775      9.81455         0.005451      0.005616     -0.002844
      0.88118      1.45383      6.84920         0.002254      0.009978      0.025290
      1.44137     -4.94479      9.80401         0.014662      0.002391      0.002541
      1.91735     -1.18369      7.46984        -0.003859     -0.004251     -0.009594
      1.82895     -0.36086      4.87138        -0.090099      0.004865     -0.003938
     -2.08078      1.07753     12.21204        -0.016176     -0.000745     -0.001954
     -5.86163     -1.31150      7.24068        -0.007114     -0.000368      0.002547
     -1.77043      5.90169      7.24734         0.005722      0.004990      0.008239
     -0.59169     -5.69450      8.20974        -0.005341     -0.009623      0.052780
      3.68266      0.90973      6.66814        -0.008840     -0.005078     -0.035457
      4.53995      3.40860      6.97289        -0.012068     -0.000286     -0.007633
     -4.62207     -1.81301      8.16678        -0.010821      0.004803      0.003118
     -1.88368     -0.24108      8.19985        -0.009958      0.002324     -0.002537
     -1.87583     -0.30052     11.36505        -0.011197      0.001125     -0.005061
     -0.68223      5.05190      6.40040        -0.007855      0.001838      0.002981
     -0.58784      1.94672      6.49292         0.006550     -0.006362      0.002338
     -0.54560      1.96606      3.33072        -0.004391      0.002102     -0.007296
      0.72547     -1.93092      8.20475        -0.005535     -0.000216     -0.004336
      0.75824     -1.92849     11.42150        -0.007221      0.001364     -0.006997
      0.86455     -5.00343      8.29497        -0.008934     -0.001250      0.017015
      2.05817      0.25481      3.40322        -0.031756      0.012653     -0.006445
      4.91290      1.88273      6.47633        -0.007908     -0.000821     -0.006056
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63260676 eV

  ML energy  without entropy=     -320.63260676  ML energy(sigma->0) =     -320.63260676

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.89123403 E(eV): -.32063261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1064  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68056   -13.13006   -14.64343     0.75461    -1.28263    -0.51382
  in kB     -27.24249   -26.14627   -29.15988     1.50267    -2.55414    -1.02319
  external pressure =      -27.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.52 kB
  Total+kin.   -27.242     -26.146     -29.160       1.503      -2.554      -1.023
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10456      0.25522      6.51263        -0.026380      0.002600      0.000935
      0.38638     -4.02632      4.78197         0.026780      0.035250      0.006322
      1.35472     -3.02568      4.72331         0.147273     -0.092259     -0.014541
      0.92575     -1.98840      4.81890         0.087565      0.005226     -0.020085
     -2.09759      3.77997      8.64294         0.041429     -0.064496      0.000594
      2.04337     -3.13334      5.57993         0.025946     -0.043573      0.002513
     -5.04475     -1.68688      9.73422        -0.004306      0.002187      0.003078
     -4.22573     -3.35496      7.84109        -0.008295      0.002645      0.004677
     -3.35274     -0.84653      7.87125        -0.005458      0.001420     -0.000320
     -1.77632      0.13697      9.79240        -0.009843      0.006090     -0.001717
     -1.75499      1.37047      2.43999        -0.015948      0.000074      0.014836
     -1.74126      1.14847      7.36177        -0.001157     -0.000819     -0.005016
     -0.94496      1.81391      4.90176         0.023756     -0.007643      0.000974
     -0.81294      3.52028      6.92889        -0.010427     -0.001275      0.004979
     -0.74931     -1.32722      7.78535        -0.002464      0.003399      0.004799
     -0.52986     -1.03782     11.88596        -0.003494      0.004195     -0.006268
     -4.40157      2.05772      9.67045        -0.036003      0.115389      0.011535
      0.70879     -3.49632      7.68473        -0.012885     -0.003375      0.007707
      0.83335      5.58138      6.67632        -0.001644     -0.005888     -0.002027
      0.78814      1.14317      2.93758         0.000336      0.015732     -0.029616
      0.89350     -1.84774      9.81454         0.005461      0.005621     -0.002845
      0.88118      1.45385      6.84927         0.002259      0.010006      0.025300
      1.44141     -4.94479      9.80401         0.014707      0.002395      0.002543
      1.91734     -1.18370      7.46981        -0.003863     -0.004235     -0.009575
      1.82870     -0.36084      4.87137        -0.090164      0.004854     -0.003971
     -2.08083      1.07753     12.21204        -0.016224     -0.000752     -0.001965
     -5.86165     -1.31150      7.24069        -0.007133     -0.000365      0.002560
     -1.77041      5.90170      7.24737         0.005733      0.005018      0.008233
     -0.59171     -5.69453      8.20989        -0.005363     -0.009618      0.052890
      3.68263      0.90971      6.66805        -0.008856     -0.005086     -0.035542
      4.53991      3.40860      6.97287        -0.012082     -0.000293     -0.007645
     -4.62209     -1.81300      8.16678        -0.010845      0.004800      0.003123
     -1.88370     -0.24108      8.19984        -0.009979      0.002323     -0.002541
     -1.87584     -0.30052     11.36504        -0.011225      0.001116     -0.005079
     -0.68225      5.05190      6.40040        -0.007878      0.001811      0.003004
     -0.58783      1.94671      6.49293         0.006548     -0.006351      0.002327
     -0.54561      1.96606      3.33070        -0.004417      0.002133     -0.007322
      0.72547     -1.93092      8.20475        -0.005547     -0.000218     -0.004337
      0.75823     -1.92848     11.42149        -0.007236      0.001360     -0.007003
      0.86453     -5.00344      8.29500        -0.008954     -0.001253      0.017053
      2.05812      0.25483      3.40321        -0.031813      0.012689     -0.006490
      4.91289      1.88273      6.47632        -0.007910     -0.000833     -0.006075
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63305995 eV

  ML energy  without entropy=     -320.63305995  ML energy(sigma->0) =     -320.63305995

      MLFF:  cpu time      0.0100: real time      0.0179
     LOOP+:  cpu time      0.0100: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.89328938 E(eV): -.32063306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1065  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68178   -13.13181   -14.64414     0.75247    -1.28237    -0.51360
  in kB     -27.24491   -26.14975   -29.16130     1.49842    -2.55362    -1.02274
  external pressure =      -27.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.52 kB
  Total+kin.   -27.245     -26.150     -29.161       1.498      -2.554      -1.023
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10451      0.25522      6.51263        -0.026428      0.002598      0.000959
      0.38648     -4.02619      4.78199         0.026846      0.035360      0.006319
      1.35526     -3.02601      4.72325         0.147540     -0.092469     -0.014556
      0.92703     -1.98832      4.81861         0.087731      0.005183     -0.020098
     -2.09698      3.77903      8.64295         0.041464     -0.064625      0.000603
      2.04375     -3.13398      5.57997         0.025981     -0.043682      0.002515
     -5.04476     -1.68688      9.73423        -0.004312      0.002132      0.003088
     -4.22575     -3.35495      7.84111        -0.008311      0.002651      0.004646
     -3.35276     -0.84653      7.87124        -0.005474      0.001425     -0.000304
     -1.77635      0.13699      9.79240        -0.009849      0.006107     -0.001722
     -1.75503      1.37047      2.44003        -0.015976      0.000057      0.014866
     -1.74126      1.14847      7.36176        -0.001153     -0.000838     -0.005045
     -0.94490      1.81389      4.90176         0.023773     -0.007592      0.000969
     -0.81296      3.52027      6.92890        -0.010450     -0.001283      0.005039
     -0.74931     -1.32721      7.78536        -0.002477      0.003389      0.004814
     -0.52987     -1.03781     11.88594        -0.003504      0.004197     -0.006278
     -4.40167      2.05803      9.67048        -0.036066      0.115712      0.011565
      0.70875     -3.49633      7.68475        -0.012889     -0.003379      0.007723
      0.83335      5.58137      6.67631        -0.001646     -0.005914     -0.002048
      0.78814      1.14321      2.93750         0.000334      0.015774     -0.029642
      0.89351     -1.84772      9.81453         0.005470      0.005627     -0.002845
      0.88119      1.45388      6.84934         0.002263      0.010034      0.025309
      1.44145     -4.94478      9.80402         0.014748      0.002398      0.002546
      1.91733     -1.18371      7.46978        -0.003866     -0.004218     -0.009555
      1.82845     -0.36083      4.87136        -0.090226      0.004843     -0.004005
     -2.08087      1.07752     12.21203        -0.016273     -0.000760     -0.001976
     -5.86167     -1.31150      7.24069        -0.007152     -0.000361      0.002573
     -1.77040      5.90171      7.24739         0.005744      0.005046      0.008228
     -0.59172     -5.69455      8.21003        -0.005385     -0.009613      0.052998
      3.68261      0.90970      6.66795        -0.008871     -0.005093     -0.035626
      4.53988      3.40860      6.97285        -0.012095     -0.000300     -0.007657
     -4.62210     -1.81299      8.16679        -0.010869      0.004797      0.003128
     -1.88371     -0.24107      8.19984        -0.010001      0.002323     -0.002545
     -1.87586     -0.30051     11.36504        -0.011252      0.001108     -0.005096
     -0.68226      5.05191      6.40041        -0.007901      0.001784      0.003027
     -0.58782      1.94670      6.49293         0.006546     -0.006340      0.002315
     -0.54561      1.96606      3.33069        -0.004443      0.002165     -0.007348
      0.72546     -1.93092      8.20474        -0.005559     -0.000221     -0.004339
      0.75822     -1.92848     11.42148        -0.007252      0.001356     -0.007009
      0.86452     -5.00344      8.29503        -0.008975     -0.001255      0.017091
      2.05807      0.25485      3.40320        -0.031871      0.012725     -0.006535
      4.91288      1.88273      6.47631        -0.007912     -0.000844     -0.006095
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63351372 eV

  ML energy  without entropy=     -320.63351372  ML energy(sigma->0) =     -320.63351372

      MLFF:  cpu time      0.0109: real time      0.0131
     LOOP+:  cpu time      0.0109: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.89534339 E(eV): -.32063351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1066  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68304   -13.13357   -14.64486     0.75033    -1.28211    -0.51336
  in kB     -27.24743   -26.15325   -29.16273     1.49414    -2.55310    -1.02228
  external pressure =      -27.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.52 kB
  Total+kin.   -27.247     -26.153     -29.163       1.494      -2.553      -1.022
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10447      0.25523      6.51263        -0.026476      0.002595      0.000983
      0.38658     -4.02606      4.78202         0.026914      0.035469      0.006317
      1.35580     -3.02635      4.72320         0.147805     -0.092677     -0.014570
      0.92831     -1.98825      4.81831         0.087891      0.005138     -0.020110
     -2.09637      3.77808      8.64296         0.041502     -0.064751      0.000612
      2.04413     -3.13461      5.58000         0.026016     -0.043791      0.002518
     -5.04477     -1.68687      9.73424        -0.004319      0.002078      0.003097
     -4.22578     -3.35494      7.84112        -0.008327      0.002658      0.004615
     -3.35277     -0.84652      7.87124        -0.005491      0.001429     -0.000289
     -1.77638      0.13700      9.79239        -0.009855      0.006124     -0.001728
     -1.75507      1.37047      2.44007        -0.016005      0.000040      0.014896
     -1.74126      1.14847      7.36175        -0.001149     -0.000857     -0.005074
     -0.94483      1.81387      4.90176         0.023789     -0.007541      0.000964
     -0.81299      3.52027      6.92892        -0.010473     -0.001291      0.005099
     -0.74932     -1.32720      7.78537        -0.002490      0.003379      0.004830
     -0.52988     -1.03780     11.88593        -0.003515      0.004198     -0.006288
     -4.40176      2.05835      9.67051        -0.036127      0.116036      0.011596
      0.70872     -3.49634      7.68477        -0.012893     -0.003383      0.007738
      0.83335      5.58135      6.67631        -0.001649     -0.005939     -0.002068
      0.78815      1.14326      2.93742         0.000333      0.015816     -0.029667
      0.89353     -1.84771      9.81452         0.005476      0.005631     -0.002844
      0.88120      1.45391      6.84941         0.002268      0.010061      0.025319
      1.44149     -4.94477      9.80403         0.014793      0.002403      0.002549
      1.91732     -1.18373      7.46976        -0.003870     -0.004202     -0.009535
      1.82821     -0.36082      4.87135        -0.090286      0.004830     -0.004038
     -2.08092      1.07752     12.21203        -0.016321     -0.000768     -0.001987
     -5.86169     -1.31150      7.24070        -0.007170     -0.000358      0.002586
     -1.77038      5.90173      7.24741         0.005755      0.005073      0.008222
     -0.59174     -5.69458      8.21018        -0.005407     -0.009609      0.053106
      3.68258      0.90969      6.66785        -0.008887     -0.005100     -0.035710
      4.53985      3.40860      6.97283        -0.012109     -0.000307     -0.007669
     -4.62212     -1.81299      8.16679        -0.010893      0.004795      0.003134
     -1.88373     -0.24107      8.19984        -0.010023      0.002323     -0.002549
     -1.87588     -0.30051     11.36503        -0.011280      0.001099     -0.005113
     -0.68227      5.05191      6.40041        -0.007924      0.001757      0.003050
     -0.58780      1.94669      6.49293         0.006544     -0.006329      0.002303
     -0.54562      1.96607      3.33068        -0.004469      0.002197     -0.007375
      0.72545     -1.93092      8.20473        -0.005572     -0.000223     -0.004341
      0.75821     -1.92848     11.42147        -0.007267      0.001352     -0.007015
      0.86451     -5.00344      8.29505        -0.008995     -0.001257      0.017129
      2.05802      0.25487      3.40319        -0.031928      0.012761     -0.006579
      4.91287      1.88272      6.47630        -0.007914     -0.000855     -0.006114
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63396805 eV

  ML energy  without entropy=     -320.63396805  ML energy(sigma->0) =     -320.63396805

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.89739605 E(eV): -.32063397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1067  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68428   -13.13533   -14.64557     0.74818    -1.28185    -0.51314
  in kB     -27.24989   -26.15675   -29.16414     1.48988    -2.55259    -1.02184
  external pressure =      -27.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.52 kB
  Total+kin.   -27.250     -26.157     -29.164       1.490      -2.553      -1.022
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10443      0.25523      6.51264        -0.026523      0.002593      0.001006
      0.38668     -4.02593      4.78204         0.026982      0.035577      0.006314
      1.35633     -3.02669      4.72315         0.148069     -0.092885     -0.014584
      0.92959     -1.98817      4.81802         0.088051      0.005093     -0.020122
     -2.09577      3.77714      8.64297         0.041535     -0.064877      0.000622
      2.04451     -3.13525      5.58004         0.026050     -0.043899      0.002521
     -5.04478     -1.68687      9.73424        -0.004325      0.002023      0.003107
     -4.22580     -3.35494      7.84113        -0.008343      0.002664      0.004584
     -3.35279     -0.84652      7.87124        -0.005507      0.001434     -0.000273
     -1.77640      0.13702      9.79239        -0.009861      0.006141     -0.001733
     -1.75512      1.37047      2.44011        -0.016033      0.000023      0.014926
     -1.74127      1.14847      7.36173        -0.001146     -0.000876     -0.005103
     -0.94477      1.81385      4.90176         0.023805     -0.007490      0.000958
     -0.81302      3.52027      6.92893        -0.010496     -0.001300      0.005159
     -0.74933     -1.32719      7.78539        -0.002503      0.003368      0.004846
     -0.52989     -1.03779     11.88591        -0.003526      0.004199     -0.006298
     -4.40186      2.05866      9.67054        -0.036188      0.116360      0.011626
      0.70868     -3.49635      7.68480        -0.012897     -0.003387      0.007753
      0.83334      5.58134      6.67630        -0.001652     -0.005964     -0.002088
      0.78815      1.14330      2.93734         0.000331      0.015858     -0.029692
      0.89354     -1.84769      9.81452         0.005486      0.005636     -0.002845
      0.88120      1.45394      6.84948         0.002272      0.010088      0.025328
      1.44153     -4.94477      9.80403         0.014838      0.002407      0.002551
      1.91731     -1.18374      7.46973        -0.003873     -0.004185     -0.009516
      1.82796     -0.36080      4.87134        -0.090345      0.004816     -0.004072
     -2.08096      1.07752     12.21202        -0.016369     -0.000775     -0.001998
     -5.86171     -1.31150      7.24071        -0.007189     -0.000354      0.002598
     -1.77036      5.90174      7.24743         0.005765      0.005100      0.008217
     -0.59175     -5.69461      8.21032        -0.005429     -0.009604      0.053213
      3.68256      0.90967      6.66775        -0.008903     -0.005107     -0.035793
      4.53981      3.40860      6.97281        -0.012122     -0.000314     -0.007681
     -4.62214     -1.81298      8.16680        -0.010917      0.004792      0.003139
     -1.88374     -0.24107      8.19983        -0.010045      0.002323     -0.002553
     -1.87590     -0.30051     11.36502        -0.011308      0.001091     -0.005130
     -0.68228      5.05191      6.40042        -0.007947      0.001730      0.003073
     -0.58779      1.94668      6.49294         0.006542     -0.006318      0.002291
     -0.54563      1.96607      3.33067        -0.004495      0.002228     -0.007402
      0.72544     -1.93092      8.20473        -0.005584     -0.000226     -0.004342
      0.75819     -1.92848     11.42146        -0.007283      0.001348     -0.007020
      0.86449     -5.00344      8.29508        -0.009016     -0.001260      0.017167
      2.05797      0.25489      3.40318        -0.031985      0.012796     -0.006623
      4.91285      1.88272      6.47629        -0.007916     -0.000867     -0.006134
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63442296 eV

  ML energy  without entropy=     -320.63442296  ML energy(sigma->0) =     -320.63442296

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.89944741 E(eV): -.32063442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1068  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68551   -13.13709   -14.64627     0.74604    -1.28159    -0.51293
  in kB     -27.25235   -26.16026   -29.16554     1.48561    -2.55207    -1.02140
  external pressure =      -27.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.53 kB
  Total+kin.   -27.252     -26.160     -29.166       1.486      -2.552      -1.021
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10438      0.25524      6.51264        -0.026570      0.002589      0.001029
      0.38678     -4.02581      4.78206         0.027051      0.035685      0.006311
      1.35687     -3.02702      4.72309         0.148332     -0.093091     -0.014597
      0.93087     -1.98810      4.81773         0.088209      0.005048     -0.020133
     -2.09517      3.77620      8.64298         0.041568     -0.065001      0.000633
      2.04489     -3.13589      5.58008         0.026084     -0.044006      0.002524
     -5.04479     -1.68686      9.73425        -0.004332      0.001969      0.003117
     -4.22582     -3.35493      7.84114        -0.008359      0.002671      0.004554
     -3.35280     -0.84652      7.87124        -0.005523      0.001439     -0.000258
     -1.77643      0.13704      9.79238        -0.009867      0.006159     -0.001738
     -1.75516      1.37047      2.44015        -0.016062      0.000005      0.014955
     -1.74127      1.14846      7.36172        -0.001142     -0.000894     -0.005132
     -0.94470      1.81383      4.90177         0.023821     -0.007440      0.000953
     -0.81305      3.52026      6.92894        -0.010518     -0.001308      0.005218
     -0.74933     -1.32718      7.78540        -0.002517      0.003358      0.004861
     -0.52990     -1.03778     11.88589        -0.003537      0.004201     -0.006307
     -4.40196      2.05898      9.67058        -0.036249      0.116683      0.011656
      0.70865     -3.49636      7.68482        -0.012902     -0.003391      0.007769
      0.83334      5.58132      6.67630        -0.001654     -0.005989     -0.002108
      0.78815      1.14334      2.93726         0.000330      0.015900     -0.029717
      0.89356     -1.84768      9.81451         0.005495      0.005641     -0.002845
      0.88121      1.45396      6.84954         0.002276      0.010115      0.025337
      1.44157     -4.94476      9.80404         0.014882      0.002412      0.002554
      1.91730     -1.18375      7.46971        -0.003877     -0.004169     -0.009495
      1.82771     -0.36079      4.87133        -0.090402      0.004802     -0.004106
     -2.08100      1.07752     12.21202        -0.016417     -0.000782     -0.002010
     -5.86173     -1.31150      7.24072        -0.007208     -0.000351      0.002611
     -1.77035      5.90175      7.24746         0.005775      0.005128      0.008211
     -0.59177     -5.69463      8.21047        -0.005451     -0.009599      0.053320
      3.68254      0.90966      6.66766        -0.008919     -0.005115     -0.035876
      4.53978      3.40860      6.97279        -0.012135     -0.000321     -0.007693
     -4.62215     -1.81297      8.16680        -0.010941      0.004789      0.003145
     -1.88376     -0.24106      8.19983        -0.010067      0.002323     -0.002557
     -1.87591     -0.30051     11.36501        -0.011336      0.001082     -0.005147
     -0.68230      5.05192      6.40042        -0.007970      0.001703      0.003096
     -0.58778      1.94667      6.49294         0.006540     -0.006307      0.002279
     -0.54563      1.96607      3.33066        -0.004521      0.002260     -0.007428
      0.72543     -1.93092      8.20472        -0.005596     -0.000228     -0.004344
      0.75818     -1.92848     11.42144        -0.007298      0.001343     -0.007026
      0.86448     -5.00344      8.29511        -0.009037     -0.001263      0.017205
      2.05792      0.25491      3.40317        -0.032042      0.012830     -0.006666
      4.91284      1.88272      6.47628        -0.007919     -0.000878     -0.006153
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63487842 eV

  ML energy  without entropy=     -320.63487842  ML energy(sigma->0) =     -320.63487842

      MLFF:  cpu time      0.0102: real time      0.0155
     LOOP+:  cpu time      0.0102: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.90149745 E(eV): -.32063488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1069  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68674   -13.13886   -14.64697     0.74389    -1.28133    -0.51271
  in kB     -27.25480   -26.16378   -29.16693     1.48134    -2.55155    -1.02097
  external pressure =      -27.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.53 kB
  Total+kin.   -27.255     -26.164     -29.167       1.481      -2.552      -1.021
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10434      0.25524      6.51264        -0.026617      0.002586      0.001051
      0.38687     -4.02568      4.78209         0.027120      0.035793      0.006308
      1.35741     -3.02736      4.72304         0.148594     -0.093296     -0.014609
      0.93214     -1.98802      4.81744         0.088366      0.005002     -0.020144
     -2.09457      3.77526      8.64299         0.041601     -0.065125      0.000644
      2.04527     -3.13652      5.58011         0.026118     -0.044113      0.002527
     -5.04481     -1.68686      9.73426        -0.004338      0.001914      0.003126
     -4.22584     -3.35492      7.84116        -0.008375      0.002677      0.004523
     -3.35282     -0.84651      7.87124        -0.005540      0.001444     -0.000243
     -1.77646      0.13705      9.79238        -0.009873      0.006176     -0.001743
     -1.75520      1.37047      2.44019        -0.016090     -0.000012      0.014985
     -1.74127      1.14846      7.36170        -0.001139     -0.000913     -0.005161
     -0.94464      1.81381      4.90177         0.023837     -0.007389      0.000947
     -0.81308      3.52026      6.92896        -0.010539     -0.001316      0.005277
     -0.74934     -1.32717      7.78541        -0.002530      0.003348      0.004877
     -0.52991     -1.03776     11.88587        -0.003548      0.004202     -0.006317
     -4.40206      2.05930      9.67061        -0.036308      0.117006      0.011685
      0.70861     -3.49637      7.68484        -0.012906     -0.003395      0.007784
      0.83333      5.58130      6.67629        -0.001657     -0.006015     -0.002128
      0.78815      1.14339      2.93718         0.000329      0.015942     -0.029741
      0.89357     -1.84766      9.81450         0.005504      0.005646     -0.002846
      0.88122      1.45399      6.84961         0.002281      0.010141      0.025346
      1.44161     -4.94475      9.80405         0.014926      0.002416      0.002557
      1.91729     -1.18376      7.46968        -0.003880     -0.004153     -0.009475
      1.82747     -0.36078      4.87132        -0.090456      0.004786     -0.004140
     -2.08105      1.07752     12.21201        -0.016465     -0.000789     -0.002021
     -5.86175     -1.31150      7.24072        -0.007227     -0.000347      0.002624
     -1.77033      5.90177      7.24748         0.005786      0.005155      0.008205
     -0.59178     -5.69466      8.21061        -0.005473     -0.009594      0.053426
      3.68251      0.90964      6.66756        -0.008934     -0.005122     -0.035959
      4.53975      3.40859      6.97277        -0.012148     -0.000328     -0.007704
     -4.62217     -1.81296      8.16680        -0.010966      0.004787      0.003150
     -1.88377     -0.24106      8.19983        -0.010088      0.002323     -0.002561
     -1.87593     -0.30051     11.36500        -0.011363      0.001074     -0.005164
     -0.68231      5.05192      6.40043        -0.007992      0.001676      0.003119
     -0.58777      1.94666      6.49295         0.006538     -0.006296      0.002267
     -0.54564      1.96608      3.33065        -0.004547      0.002291     -0.007455
      0.72542     -1.93092      8.20471        -0.005608     -0.000230     -0.004346
      0.75817     -1.92847     11.42143        -0.007313      0.001339     -0.007032
      0.86446     -5.00345      8.29513        -0.009058     -0.001265      0.017242
      2.05787      0.25493      3.40315        -0.032099      0.012864     -0.006709
      4.91283      1.88272      6.47627        -0.007921     -0.000890     -0.006173
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63533444 eV

  ML energy  without entropy=     -320.63533444  ML energy(sigma->0) =     -320.63533444

      MLFF:  cpu time      0.0112: real time      0.0163
     LOOP+:  cpu time      0.0112: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.90354618 E(eV): -.32063533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1070  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68797   -13.14063   -14.64767     0.74175    -1.28107    -0.51250
  in kB     -27.25725   -26.16731   -29.16832     1.47707    -2.55103    -1.02055
  external pressure =      -27.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.53 kB
  Total+kin.   -27.257     -26.167     -29.168       1.477      -2.551      -1.021
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10430      0.25524      6.51264        -0.026664      0.002582      0.001073
      0.38697     -4.02555      4.78211         0.027190      0.035899      0.006304
      1.35794     -3.02770      4.72299         0.148855     -0.093500     -0.014620
      0.93342     -1.98795      4.81714         0.088521      0.004955     -0.020154
     -2.09396      3.77432      8.64300         0.041633     -0.065246      0.000655
      2.04564     -3.13716      5.58015         0.026152     -0.044219      0.002531
     -5.04482     -1.68685      9.73427        -0.004345      0.001860      0.003136
     -4.22587     -3.35492      7.84117        -0.008391      0.002684      0.004492
     -3.35283     -0.84651      7.87124        -0.005556      0.001448     -0.000227
     -1.77649      0.13707      9.79238        -0.009879      0.006194     -0.001748
     -1.75525      1.37047      2.44023        -0.016118     -0.000029      0.015014
     -1.74128      1.14846      7.36169        -0.001135     -0.000931     -0.005190
     -0.94457      1.81379      4.90177         0.023852     -0.007338      0.000941
     -0.81311      3.52026      6.92897        -0.010560     -0.001324      0.005335
     -0.74935     -1.32716      7.78543        -0.002543      0.003338      0.004893
     -0.52992     -1.03775     11.88586        -0.003559      0.004203     -0.006327
     -4.40216      2.05961      9.67064        -0.036367      0.117329      0.011714
      0.70858     -3.49638      7.68486        -0.012910     -0.003399      0.007799
      0.83333      5.58129      6.67629        -0.001660     -0.006039     -0.002148
      0.78815      1.14343      2.93710         0.000327      0.015983     -0.029766
      0.89359     -1.84765      9.81449         0.005513      0.005651     -0.002847
      0.88122      1.45402      6.84968         0.002285      0.010167      0.025355
      1.44165     -4.94475      9.80405         0.014970      0.002420      0.002559
      1.91728     -1.18377      7.46965        -0.003884     -0.004136     -0.009455
      1.82722     -0.36076      4.87131        -0.090509      0.004770     -0.004174
     -2.08109      1.07751     12.21201        -0.016512     -0.000797     -0.002032
     -5.86177     -1.31150      7.24073        -0.007246     -0.000344      0.002637
     -1.77032      5.90178      7.24750         0.005796      0.005181      0.008198
     -0.59180     -5.69468      8.21076        -0.005495     -0.009589      0.053531
      3.68249      0.90963      6.66746        -0.008950     -0.005129     -0.036041
      4.53971      3.40859      6.97275        -0.012161     -0.000335     -0.007716
     -4.62219     -1.81296      8.16681        -0.010990      0.004784      0.003155
     -1.88379     -0.24106      8.19982        -0.010110      0.002323     -0.002565
     -1.87595     -0.30051     11.36500        -0.011391      0.001066     -0.005180
     -0.68232      5.05192      6.40043        -0.008015      0.001649      0.003142
     -0.58776      1.94665      6.49295         0.006536     -0.006284      0.002255
     -0.54565      1.96608      3.33064        -0.004573      0.002322     -0.007481
      0.72541     -1.93092      8.20471        -0.005621     -0.000233     -0.004347
      0.75816     -1.92847     11.42142        -0.007329      0.001335     -0.007038
      0.86445     -5.00345      8.29516        -0.009079     -0.001268      0.017280
      2.05782      0.25495      3.40314        -0.032156      0.012898     -0.006752
      4.91282      1.88272      6.47626        -0.007924     -0.000902     -0.006192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63579101 eV

  ML energy  without entropy=     -320.63579101  ML energy(sigma->0) =     -320.63579101

      MLFF:  cpu time      0.0140: real time      0.0192
     LOOP+:  cpu time      0.0140: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.90559362 E(eV): -.32063579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1071  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68920   -13.14240   -14.64836     0.73961    -1.28081    -0.51229
  in kB     -27.25969   -26.17084   -29.16970     1.47280    -2.55050    -1.02013
  external pressure =      -27.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.53 kB
  Total+kin.   -27.260     -26.171     -29.170       1.473      -2.551      -1.020
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10426      0.25525      6.51264        -0.026710      0.002578      0.001095
      0.38707     -4.02542      4.78213         0.027261      0.036005      0.006301
      1.35848     -3.02803      4.72294         0.149114     -0.093703     -0.014631
      0.93469     -1.98788      4.81685         0.088675      0.004908     -0.020163
     -2.09336      3.77338      8.64301         0.041665     -0.065367      0.000666
      2.04602     -3.13780      5.58019         0.026186     -0.044324      0.002534
     -5.04483     -1.68684      9.73428        -0.004351      0.001806      0.003145
     -4.22589     -3.35491      7.84118        -0.008407      0.002690      0.004461
     -3.35285     -0.84650      7.87124        -0.005573      0.001453     -0.000212
     -1.77651      0.13709      9.79237        -0.009885      0.006211     -0.001753
     -1.75529      1.37047      2.44027        -0.016147     -0.000046      0.015044
     -1.74128      1.14846      7.36168        -0.001132     -0.000950     -0.005219
     -0.94451      1.81377      4.90177         0.023868     -0.007288      0.000936
     -0.81314      3.52025      6.92899        -0.010581     -0.001332      0.005393
     -0.74935     -1.32715      7.78544        -0.002557      0.003328      0.004909
     -0.52993     -1.03774     11.88584        -0.003570      0.004204     -0.006337
     -4.40226      2.05993      9.67067        -0.036425      0.117651      0.011743
      0.70854     -3.49639      7.68488        -0.012915     -0.003403      0.007815
      0.83332      5.58127      6.67628        -0.001663     -0.006064     -0.002168
      0.78815      1.14347      2.93702         0.000326      0.016025     -0.029790
      0.89360     -1.84763      9.81448         0.005521      0.005656     -0.002847
      0.88123      1.45405      6.84975         0.002289      0.010193      0.025364
      1.44169     -4.94474      9.80406         0.015014      0.002424      0.002562
      1.91727     -1.18378      7.46963        -0.003887     -0.004120     -0.009434
      1.82698     -0.36075      4.87129        -0.090560      0.004753     -0.004208
     -2.08114      1.07751     12.21200        -0.016560     -0.000804     -0.002043
     -5.86179     -1.31150      7.24074        -0.007264     -0.000340      0.002649
     -1.77030      5.90180      7.24752         0.005805      0.005208      0.008192
     -0.59181     -5.69471      8.21090        -0.005517     -0.009584      0.053635
      3.68246      0.90962      6.66737        -0.008966     -0.005136     -0.036123
      4.53968      3.40859      6.97273        -0.012175     -0.000342     -0.007728
     -4.62220     -1.81295      8.16681        -0.011014      0.004782      0.003161
     -1.88381     -0.24105      8.19982        -0.010132      0.002323     -0.002569
     -1.87597     -0.30050     11.36499        -0.011419      0.001058     -0.005197
     -0.68233      5.05192      6.40044        -0.008038      0.001622      0.003165
     -0.58775      1.94664      6.49295         0.006534     -0.006273      0.002243
     -0.54565      1.96608      3.33062        -0.004599      0.002354     -0.007508
      0.72540     -1.93093      8.20470        -0.005633     -0.000235     -0.004349
      0.75815     -1.92847     11.42141        -0.007344      0.001331     -0.007043
      0.86444     -5.00345      8.29519        -0.009100     -0.001271      0.017318
      2.05777      0.25497      3.40313        -0.032212      0.012931     -0.006794
      4.91280      1.88272      6.47625        -0.007926     -0.000913     -0.006212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63624814 eV

  ML energy  without entropy=     -320.63624814  ML energy(sigma->0) =     -320.63624814

      MLFF:  cpu time      0.0113: real time      0.0139
     LOOP+:  cpu time      0.0113: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.90763979 E(eV): -.32063625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1072  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69042   -13.14418   -14.64905     0.73746    -1.28054    -0.51208
  in kB     -27.26213   -26.17438   -29.17108     1.46853    -2.54998    -1.01971
  external pressure =      -27.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.54 kB
  Total+kin.   -27.262     -26.174     -29.171       1.468      -2.550      -1.020
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10421      0.25525      6.51264        -0.026756      0.002573      0.001116
      0.38717     -4.02529      4.78215         0.027333      0.036111      0.006297
      1.35901     -3.02837      4.72288         0.149372     -0.093904     -0.014640
      0.93597     -1.98781      4.81656         0.088828      0.004861     -0.020171
     -2.09276      3.77244      8.64302         0.041696     -0.065486      0.000676
      2.04640     -3.13843      5.58022         0.026220     -0.044429      0.002537
     -5.04484     -1.68684      9.73429        -0.004358      0.001752      0.003155
     -4.22591     -3.35490      7.84119        -0.008423      0.002697      0.004430
     -3.35286     -0.84650      7.87124        -0.005589      0.001458     -0.000196
     -1.77654      0.13710      9.79237        -0.009891      0.006229     -0.001758
     -1.75534      1.37047      2.44031        -0.016175     -0.000063      0.015073
     -1.74128      1.14845      7.36166        -0.001129     -0.000968     -0.005248
     -0.94444      1.81375      4.90178         0.023883     -0.007237      0.000930
     -0.81316      3.52025      6.92900        -0.010601     -0.001341      0.005450
     -0.74936     -1.32714      7.78545        -0.002570      0.003318      0.004925
     -0.52994     -1.03773     11.88582        -0.003581      0.004206     -0.006347
     -4.40235      2.06025      9.67070        -0.036482      0.117973      0.011771
      0.70851     -3.49639      7.68490        -0.012919     -0.003406      0.007830
      0.83332      5.58126      6.67627        -0.001665     -0.006089     -0.002188
      0.78815      1.14351      2.93694         0.000325      0.016066     -0.029813
      0.89362     -1.84762      9.81448         0.005530      0.005661     -0.002849
      0.88123      1.45407      6.84982         0.002293      0.010218      0.025373
      1.44173     -4.94473      9.80407         0.015058      0.002428      0.002564
      1.91726     -1.18379      7.46960        -0.003890     -0.004103     -0.009413
      1.82673     -0.36074      4.87128        -0.090609      0.004735     -0.004242
     -2.08118      1.07751     12.21199        -0.016608     -0.000810     -0.002054
     -5.86181     -1.31150      7.24074        -0.007283     -0.000336      0.002662
     -1.77029      5.90181      7.24755         0.005815      0.005235      0.008185
     -0.59183     -5.69474      8.21105        -0.005539     -0.009579      0.053739
      3.68244      0.90960      6.66727        -0.008981     -0.005143     -0.036204
      4.53965      3.40859      6.97271        -0.012188     -0.000349     -0.007740
     -4.62222     -1.81294      8.16682        -0.011039      0.004779      0.003166
     -1.88382     -0.24105      8.19981        -0.010154      0.002323     -0.002572
     -1.87598     -0.30050     11.36498        -0.011447      0.001050     -0.005214
     -0.68235      5.05193      6.40044        -0.008060      0.001595      0.003188
     -0.58774      1.94663      6.49296         0.006532     -0.006262      0.002231
     -0.54566      1.96609      3.33061        -0.004625      0.002385     -0.007534
      0.72540     -1.93093      8.20469        -0.005645     -0.000238     -0.004350
      0.75814     -1.92847     11.42140        -0.007360      0.001327     -0.007049
      0.86442     -5.00345      8.29521        -0.009122     -0.001273      0.017355
      2.05772      0.25499      3.40312        -0.032268      0.012963     -0.006836
      4.91279      1.88272      6.47624        -0.007929     -0.000925     -0.006231
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63670582 eV

  ML energy  without entropy=     -320.63670582  ML energy(sigma->0) =     -320.63670582

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.90968469 E(eV): -.32063671E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1073  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69165   -13.14596   -14.64974     0.73532    -1.28028    -0.51187
  in kB     -27.26458   -26.17793   -29.17245     1.46427    -2.54945    -1.01930
  external pressure =      -27.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.54 kB
  Total+kin.   -27.264     -26.178     -29.172       1.464      -2.549      -1.019
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10417      0.25526      6.51265        -0.026801      0.002568      0.001136
      0.38726     -4.02516      4.78218         0.027406      0.036216      0.006294
      1.35955     -3.02870      4.72283         0.149629     -0.094104     -0.014649
      0.93724     -1.98774      4.81627         0.088978      0.004814     -0.020179
     -2.09217      3.77150      8.64302         0.041727     -0.065603      0.000687
      2.04677     -3.13907      5.58026         0.026253     -0.044533      0.002540
     -5.04485     -1.68684      9.73430        -0.004364      0.001698      0.003164
     -4.22593     -3.35489      7.84121        -0.008439      0.002704      0.004398
     -3.35288     -0.84650      7.87124        -0.005606      0.001463     -0.000181
     -1.77657      0.13712      9.79236        -0.009896      0.006246     -0.001763
     -1.75538      1.37047      2.44035        -0.016203     -0.000080      0.015102
     -1.74128      1.14845      7.36165        -0.001126     -0.000986     -0.005276
     -0.94438      1.81373      4.90178         0.023899     -0.007187      0.000924
     -0.81319      3.52025      6.92901        -0.010620     -0.001349      0.005507
     -0.74937     -1.32713      7.78546        -0.002584      0.003308      0.004941
     -0.52995     -1.03772     11.88581        -0.003592      0.004207     -0.006357
     -4.40245      2.06056      9.67073        -0.036539      0.118296      0.011799
      0.70847     -3.49640      7.68492        -0.012923     -0.003410      0.007845
      0.83331      5.58124      6.67627        -0.001668     -0.006113     -0.002208
      0.78815      1.14356      2.93686         0.000323      0.016107     -0.029837
      0.89363     -1.84760      9.81447         0.005539      0.005666     -0.002849
      0.88124      1.45410      6.84989         0.002297      0.010243      0.025382
      1.44177     -4.94473      9.80407         0.015101      0.002432      0.002567
      1.91725     -1.18380      7.46958        -0.003893     -0.004087     -0.009392
      1.82649     -0.36073      4.87127        -0.090656      0.004716     -0.004277
     -2.08123      1.07751     12.21199        -0.016655     -0.000817     -0.002065
     -5.86183     -1.31151      7.24075        -0.007302     -0.000333      0.002675
     -1.77027      5.90182      7.24757         0.005825      0.005261      0.008178
     -0.59184     -5.69476      8.21119        -0.005561     -0.009573      0.053842
      3.68242      0.90959      6.66717        -0.008997     -0.005150     -0.036285
      4.53962      3.40859      6.97268        -0.012201     -0.000356     -0.007752
     -4.62224     -1.81293      8.16682        -0.011063      0.004777      0.003171
     -1.88384     -0.24105      8.19981        -0.010177      0.002323     -0.002576
     -1.87600     -0.30050     11.36497        -0.011475      0.001042     -0.005230
     -0.68236      5.05193      6.40045        -0.008083      0.001568      0.003210
     -0.58773      1.94662      6.49296         0.006530     -0.006251      0.002219
     -0.54567      1.96609      3.33060        -0.004651      0.002417     -0.007561
      0.72539     -1.93093      8.20469        -0.005658     -0.000240     -0.004352
      0.75813     -1.92847     11.42139        -0.007375      0.001323     -0.007055
      0.86441     -5.00345      8.29524        -0.009143     -0.001276      0.017392
      2.05767      0.25501      3.40311        -0.032324      0.012995     -0.006878
      4.91278      1.88271      6.47623        -0.007931     -0.000937     -0.006250
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63716404 eV

  ML energy  without entropy=     -320.63716404  ML energy(sigma->0) =     -320.63716404

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.91172836 E(eV): -.32063716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1074  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69288   -13.14775   -14.65042     0.73318    -1.28001    -0.51167
  in kB     -27.26702   -26.18148   -29.17381     1.46000    -2.54892    -1.01890
  external pressure =      -27.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.54 kB
  Total+kin.   -27.267     -26.181     -29.174       1.460      -2.549      -1.019
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10413      0.25526      6.51265        -0.026847      0.002562      0.001156
      0.38736     -4.02503      4.78220         0.027479      0.036320      0.006290
      1.36008     -3.02904      4.72278         0.149884     -0.094303     -0.014657
      0.93852     -1.98767      4.81598         0.089127      0.004766     -0.020186
     -2.09157      3.77056      8.64303         0.041758     -0.065720      0.000698
      2.04715     -3.13971      5.58029         0.026286     -0.044636      0.002543
     -5.04486     -1.68683      9.73430        -0.004371      0.001644      0.003174
     -4.22596     -3.35489      7.84122        -0.008455      0.002710      0.004367
     -3.35289     -0.84649      7.87124        -0.005622      0.001467     -0.000166
     -1.77659      0.13714      9.79236        -0.009902      0.006264     -0.001768
     -1.75542      1.37047      2.44039        -0.016231     -0.000097      0.015132
     -1.74129      1.14845      7.36163        -0.001123     -0.001004     -0.005305
     -0.94432      1.81371      4.90178         0.023914     -0.007137      0.000919
     -0.81322      3.52024      6.92903        -0.010640     -0.001357      0.005564
     -0.74938     -1.32712      7.78548        -0.002598      0.003298      0.004957
     -0.52996     -1.03771     11.88579        -0.003603      0.004208     -0.006367
     -4.40255      2.06088      9.67077        -0.036595      0.118617      0.011827
      0.70844     -3.49641      7.68494        -0.012928     -0.003414      0.007860
      0.83331      5.58122      6.67626        -0.001671     -0.006138     -0.002229
      0.78815      1.14360      2.93678         0.000322      0.016148     -0.029860
      0.89364     -1.84759      9.81446         0.005549      0.005670     -0.002850
      0.88125      1.45413      6.84996         0.002301      0.010267      0.025390
      1.44181     -4.94472      9.80408         0.015145      0.002435      0.002569
      1.91724     -1.18382      7.46955        -0.003896     -0.004071     -0.009371
      1.82625     -0.36071      4.87126        -0.090700      0.004696     -0.004311
     -2.08127      1.07751     12.21198        -0.016703     -0.000824     -0.002076
     -5.86185     -1.31151      7.24076        -0.007321     -0.000329      0.002687
     -1.77025      5.90184      7.24759         0.005834      0.005288      0.008171
     -0.59186     -5.69479      8.21134        -0.005583     -0.009568      0.053945
      3.68239      0.90958      6.66707        -0.009012     -0.005156     -0.036366
      4.53958      3.40859      6.97266        -0.012214     -0.000362     -0.007764
     -4.62226     -1.81293      8.16683        -0.011088      0.004774      0.003176
     -1.88385     -0.24104      8.19981        -0.010199      0.002324     -0.002580
     -1.87602     -0.30050     11.36496        -0.011503      0.001034     -0.005246
     -0.68237      5.05193      6.40045        -0.008105      0.001541      0.003233
     -0.58772      1.94661      6.49296         0.006528     -0.006240      0.002207
     -0.54568      1.96610      3.33059        -0.004677      0.002448     -0.007588
      0.72538     -1.93093      8.20468        -0.005670     -0.000243     -0.004354
      0.75812     -1.92846     11.42138        -0.007391      0.001318     -0.007060
      0.86439     -5.00345      8.29527        -0.009165     -0.001279      0.017430
      2.05762      0.25503      3.40310        -0.032379      0.013026     -0.006919
      4.91277      1.88271      6.47622        -0.007934     -0.000949     -0.006270
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63762281 eV

  ML energy  without entropy=     -320.63762281  ML energy(sigma->0) =     -320.63762281

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.91377080 E(eV): -.32063762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1075  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69411   -13.14954   -14.65110     0.73103    -1.27974    -0.51146
  in kB     -27.26947   -26.18505   -29.17516     1.45573    -2.54839    -1.01849
  external pressure =      -27.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.54 kB
  Total+kin.   -27.269     -26.185     -29.175       1.456      -2.548      -1.019
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10409      0.25526      6.51265        -0.026892      0.002556      0.001176
      0.38746     -4.02490      4.78222         0.027553      0.036423      0.006286
      1.36062     -3.02938      4.72273         0.150138     -0.094501     -0.014664
      0.93979     -1.98760      4.81570         0.089273      0.004717     -0.020193
     -2.09097      3.76962      8.64304         0.041788     -0.065834      0.000708
      2.04752     -3.14034      5.58033         0.026320     -0.044739      0.002547
     -5.04488     -1.68683      9.73431        -0.004378      0.001590      0.003183
     -4.22598     -3.35488      7.84123        -0.008471      0.002717      0.004336
     -3.35291     -0.84649      7.87124        -0.005639      0.001472     -0.000151
     -1.77662      0.13715      9.79235        -0.009908      0.006282     -0.001773
     -1.75547      1.37047      2.44043        -0.016259     -0.000115      0.015161
     -1.74129      1.14845      7.36162        -0.001120     -0.001022     -0.005333
     -0.94425      1.81369      4.90178         0.023929     -0.007086      0.000913
     -0.81325      3.52024      6.92904        -0.010658     -0.001366      0.005620
     -0.74938     -1.32712      7.78549        -0.002611      0.003288      0.004973
     -0.52997     -1.03770     11.88577        -0.003614      0.004209     -0.006377
     -4.40265      2.06120      9.67080        -0.036650      0.118939      0.011854
      0.70841     -3.49642      7.68496        -0.012932     -0.003418      0.007875
      0.83331      5.58121      6.67626        -0.001674     -0.006162     -0.002249
      0.78815      1.14364      2.93670         0.000321      0.016189     -0.029883
      0.89366     -1.84757      9.81445         0.005558      0.005675     -0.002850
      0.88125      1.45416      6.85002         0.002305      0.010291      0.025398
      1.44185     -4.94471      9.80409         0.015188      0.002439      0.002571
      1.91723     -1.18383      7.46953        -0.003899     -0.004054     -0.009350
      1.82600     -0.36070      4.87125        -0.090743      0.004675     -0.004346
     -2.08132      1.07750     12.21198        -0.016750     -0.000830     -0.002088
     -5.86187     -1.31151      7.24077        -0.007340     -0.000325      0.002700
     -1.77024      5.90185      7.24761         0.005843      0.005314      0.008164
     -0.59187     -5.69481      8.21148        -0.005605     -0.009563      0.054047
      3.68237      0.90956      6.66698        -0.009028     -0.005163     -0.036446
      4.53955      3.40859      6.97264        -0.012226     -0.000369     -0.007776
     -4.62227     -1.81292      8.16683        -0.011112      0.004772      0.003182
     -1.88387     -0.24104      8.19980        -0.010221      0.002324     -0.002583
     -1.87604     -0.30050     11.36496        -0.011531      0.001026     -0.005263
     -0.68238      5.05193      6.40046        -0.008128      0.001515      0.003255
     -0.58771      1.94660      6.49297         0.006526     -0.006228      0.002195
     -0.54568      1.96610      3.33058        -0.004703      0.002479     -0.007614
      0.72537     -1.93093      8.20467        -0.005683     -0.000245     -0.004355
      0.75810     -1.92846     11.42137        -0.007406      0.001314     -0.007066
      0.86438     -5.00346      8.29529        -0.009187     -0.001282      0.017467
      2.05757      0.25505      3.40309        -0.032434      0.013057     -0.006960
      4.91276      1.88271      6.47621        -0.007937     -0.000960     -0.006289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63808212 eV

  ML energy  without entropy=     -320.63808212  ML energy(sigma->0) =     -320.63808212

      MLFF:  cpu time      0.0103: real time      0.0140
     LOOP+:  cpu time      0.0103: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.91581202 E(eV): -.32063808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1076  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69530   -13.15117   -14.65178     0.72897    -1.27947    -0.51126
  in kB     -27.27185   -26.18830   -29.17651     1.45163    -2.54785    -1.01809
  external pressure =      -27.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.55 kB
  Total+kin.   -27.272     -26.188     -29.176       1.452      -2.548      -1.018
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10404      0.25527      6.51265        -0.026936      0.002550      0.001195
      0.38756     -4.02477      4.78224         0.027628      0.036526      0.006282
      1.36115     -3.02971      4.72267         0.150391     -0.094696     -0.014671
      0.94106     -1.98753      4.81541         0.089418      0.004669     -0.020199
     -2.09038      3.76869      8.64305         0.041817     -0.065948      0.000719
      2.04790     -3.14098      5.58037         0.026353     -0.044841      0.002550
     -5.04489     -1.68682      9.73432        -0.004384      0.001536      0.003192
     -4.22600     -3.35487      7.84124        -0.008487      0.002723      0.004305
     -3.35292     -0.84648      7.87124        -0.005655      0.001477     -0.000135
     -1.77664      0.13717      9.79235        -0.009914      0.006300     -0.001778
     -1.75551      1.37047      2.44047        -0.016288     -0.000132      0.015189
     -1.74129      1.14844      7.36161        -0.001118     -0.001040     -0.005362
     -0.94419      1.81367      4.90179         0.023943     -0.007036      0.000907
     -0.81328      3.52024      6.92906        -0.010677     -0.001374      0.005676
     -0.74939     -1.32711      7.78550        -0.002625      0.003278      0.004989
     -0.52998     -1.03769     11.88575        -0.003625      0.004211     -0.006387
     -4.40275      2.06152      9.67083        -0.036723      0.119224      0.011880
      0.70837     -3.49643      7.68499        -0.012936     -0.003422      0.007890
      0.83330      5.58119      6.67625        -0.001677     -0.006186     -0.002269
      0.78815      1.14369      2.93662         0.000320      0.016229     -0.029905
      0.89367     -1.84756      9.81445         0.005568      0.005680     -0.002851
      0.88126      1.45418      6.85009         0.002309      0.010315      0.025406
      1.44189     -4.94471      9.80410         0.015231      0.002443      0.002574
      1.91722     -1.18384      7.46950        -0.003902     -0.004038     -0.009328
      1.82576     -0.36069      4.87124        -0.090766      0.004690     -0.004379
     -2.08136      1.07750     12.21197        -0.016797     -0.000837     -0.002099
     -5.86189     -1.31151      7.24077        -0.007359     -0.000321      0.002713
     -1.77022      5.90187      7.24763         0.005852      0.005340      0.008157
     -0.59189     -5.69484      8.21162        -0.005627     -0.009558      0.054148
      3.68234      0.90955      6.66688        -0.009043     -0.005170     -0.036526
      4.53952      3.40859      6.97262        -0.012239     -0.000376     -0.007787
     -4.62229     -1.81291      8.16684        -0.011137      0.004769      0.003187
     -1.88388     -0.24103      8.19980        -0.010243      0.002325     -0.002587
     -1.87605     -0.30050     11.36495        -0.011559      0.001019     -0.005279
     -0.68239      5.05194      6.40046        -0.008150      0.001488      0.003278
     -0.58770      1.94659      6.49297         0.006524     -0.006217      0.002182
     -0.54569      1.96610      3.33057        -0.004729      0.002511     -0.007641
      0.72536     -1.93093      8.20467        -0.005695     -0.000248     -0.004357
      0.75809     -1.92846     11.42136        -0.007422      0.001310     -0.007072
      0.86437     -5.00346      8.29532        -0.009209     -0.001285      0.017504
      2.05752      0.25507      3.40308        -0.032489      0.013087     -0.007000
      4.91274      1.88271      6.47620        -0.007940     -0.000972     -0.006309
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63854196 eV

  ML energy  without entropy=     -320.63854196  ML energy(sigma->0) =     -320.63854196

      MLFF:  cpu time      0.0103: real time      0.0141
     LOOP+:  cpu time      0.0103: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.91785202 E(eV): -.32063854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1077  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69654   -13.15297   -14.65245     0.72683    -1.27920    -0.51107
  in kB     -27.27431   -26.19189   -29.17785     1.44736    -2.54732    -1.01770
  external pressure =      -27.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.55 kB
  Total+kin.   -27.274     -26.192     -29.178       1.447      -2.547      -1.018
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10400      0.25527      6.51265        -0.026981      0.002543      0.001213
      0.38766     -4.02464      4.78227         0.027699      0.036624      0.006278
      1.36169     -3.03005      4.72262         0.150642     -0.094891     -0.014677
      0.94233     -1.98746      4.81512         0.089561      0.004619     -0.020204
     -2.08978      3.76775      8.64306         0.041846     -0.066060      0.000730
      2.04827     -3.14162      5.58040         0.026386     -0.044942      0.002554
     -5.04490     -1.68682      9.73433        -0.004391      0.001482      0.003201
     -4.22602     -3.35486      7.84125        -0.008504      0.002730      0.004273
     -3.35294     -0.84648      7.87124        -0.005672      0.001482     -0.000120
     -1.77667      0.13719      9.79234        -0.009920      0.006317     -0.001783
     -1.75555      1.37047      2.44051        -0.016316     -0.000149      0.015218
     -1.74130      1.14844      7.36159        -0.001115     -0.001058     -0.005390
     -0.94412      1.81365      4.90179         0.023958     -0.006986      0.000901
     -0.81331      3.52023      6.92907        -0.010694     -0.001383      0.005732
     -0.74940     -1.32710      7.78552        -0.002639      0.003268      0.005005
     -0.52999     -1.03767     11.88574        -0.003636      0.004212     -0.006397
     -4.40284      2.06183      9.67086        -0.036773      0.119549      0.011907
      0.70834     -3.49644      7.68501        -0.012941     -0.003425      0.007904
      0.83330      5.58117      6.67624        -0.001680     -0.006210     -0.002289
      0.78815      1.14373      2.93654         0.000319      0.016269     -0.029928
      0.89369     -1.84754      9.81444         0.005578      0.005684     -0.002851
      0.88126      1.45421      6.85016         0.002313      0.010338      0.025414
      1.44193     -4.94470      9.80410         0.015273      0.002446      0.002576
      1.91721     -1.18385      7.46948        -0.003905     -0.004022     -0.009307
      1.82552     -0.36068      4.87123        -0.090805      0.004667     -0.004414
     -2.08141      1.07750     12.21197        -0.016845     -0.000843     -0.002110
     -5.86191     -1.31151      7.24078        -0.007378     -0.000318      0.002725
     -1.77021      5.90188      7.24766         0.005860      0.005366      0.008149
     -0.59190     -5.69486      8.21177        -0.005649     -0.009552      0.054248
      3.68232      0.90953      6.66678        -0.009059     -0.005177     -0.036606
      4.53949      3.40859      6.97260        -0.012252     -0.000383     -0.007799
     -4.62231     -1.81290      8.16684        -0.011162      0.004767      0.003192
     -1.88390     -0.24103      8.19979        -0.010266      0.002326     -0.002591
     -1.87607     -0.30050     11.36494        -0.011587      0.001011     -0.005295
     -0.68241      5.05194      6.40047        -0.008173      0.001461      0.003300
     -0.58769      1.94658      6.49297         0.006522     -0.006206      0.002170
     -0.54570      1.96611      3.33056        -0.004755      0.002542     -0.007668
      0.72535     -1.93093      8.20466        -0.005707     -0.000250     -0.004358
      0.75808     -1.92846     11.42135        -0.007437      0.001306     -0.007078
      0.86435     -5.00346      8.29535        -0.009231     -0.001288      0.017541
      2.05747      0.25509      3.40307        -0.032544      0.013117     -0.007040
      4.91273      1.88271      6.47619        -0.007943     -0.000984     -0.006328
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63900231 eV

  ML energy  without entropy=     -320.63900231  ML energy(sigma->0) =     -320.63900231

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0115: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.91989083 E(eV): -.32063900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1078  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69775   -13.15477   -14.65312     0.72469    -1.27894    -0.51087
  in kB     -27.27672   -26.19548   -29.17918     1.44309    -2.54678    -1.01731
  external pressure =      -27.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.55 kB
  Total+kin.   -27.277     -26.195     -29.179       1.443      -2.547      -1.017
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10396      0.25528      6.51266        -0.027024      0.002536      0.001232
      0.38775     -4.02451      4.78229         0.027770      0.036721      0.006273
      1.36222     -3.03039      4.72257         0.150891     -0.095084     -0.014682
      0.94360     -1.98740      4.81483         0.089706      0.004569     -0.020209
     -2.08919      3.76681      8.64307         0.041874     -0.066170      0.000741
      2.04865     -3.14226      5.58044         0.026418     -0.045043      0.002557
     -5.04491     -1.68681      9.73434        -0.004398      0.001429      0.003210
     -4.22605     -3.35486      7.84126        -0.008520      0.002737      0.004242
     -3.35295     -0.84648      7.87124        -0.005688      0.001487     -0.000105
     -1.77670      0.13720      9.79234        -0.009926      0.006335     -0.001788
     -1.75560      1.37047      2.44055        -0.016344     -0.000166      0.015247
     -1.74130      1.14844      7.36158        -0.001113     -0.001075     -0.005419
     -0.94406      1.81364      4.90179         0.023972     -0.006936      0.000895
     -0.81333      3.52023      6.92909        -0.010712     -0.001391      0.005787
     -0.74940     -1.32709      7.78553        -0.002653      0.003258      0.005021
     -0.53000     -1.03766     11.88572        -0.003647      0.004213     -0.006407
     -4.40294      2.06215      9.67089        -0.036822      0.119873      0.011933
      0.70830     -3.49645      7.68503        -0.012945     -0.003429      0.007919
      0.83329      5.58116      6.67624        -0.001682     -0.006234     -0.002309
      0.78816      1.14377      2.93646         0.000317      0.016310     -0.029950
      0.89370     -1.84753      9.81443         0.005586      0.005689     -0.002851
      0.88127      1.45424      6.85023         0.002316      0.010361      0.025422
      1.44197     -4.94470      9.80411         0.015316      0.002450      0.002578
      1.91720     -1.18386      7.46945        -0.003908     -0.004006     -0.009285
      1.82528     -0.36066      4.87121        -0.090842      0.004644     -0.004448
     -2.08145      1.07750     12.21196        -0.016892     -0.000850     -0.002122
     -5.86193     -1.31151      7.24079        -0.007397     -0.000314      0.002738
     -1.77019      5.90189      7.24768         0.005869      0.005392      0.008141
     -0.59192     -5.69489      8.21191        -0.005671     -0.009547      0.054348
      3.68229      0.90952      6.66668        -0.009074     -0.005183     -0.036685
      4.53945      3.40859      6.97258        -0.012265     -0.000390     -0.007811
     -4.62232     -1.81290      8.16685        -0.011186      0.004765      0.003197
     -1.88391     -0.24103      8.19979        -0.010288      0.002326     -0.002594
     -1.87609     -0.30049     11.36493        -0.011615      0.001004     -0.005311
     -0.68242      5.05194      6.40047        -0.008195      0.001434      0.003322
     -0.58768      1.94657      6.49298         0.006520     -0.006194      0.002158
     -0.54570      1.96611      3.33054        -0.004781      0.002573     -0.007695
      0.72534     -1.93093      8.20465        -0.005720     -0.000253     -0.004360
      0.75807     -1.92846     11.42134        -0.007453      0.001301     -0.007083
      0.86434     -5.00346      8.29537        -0.009253     -0.001291      0.017578
      2.05742      0.25511      3.40306        -0.032598      0.013147     -0.007081
      4.91272      1.88271      6.47618        -0.007946     -0.000996     -0.006347
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63946320 eV

  ML energy  without entropy=     -320.63946320  ML energy(sigma->0) =     -320.63946320

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.92192845 E(eV): -.32063946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1079  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69896   -13.15658   -14.65376     0.72255    -1.27866    -0.51070
  in kB     -27.27913   -26.19907   -29.18046     1.43883    -2.54624    -1.01698
  external pressure =      -27.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.55 kB
  Total+kin.   -27.279     -26.199     -29.180       1.439      -2.546      -1.017
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10392      0.25528      6.51266        -0.027068      0.002529      0.001250
      0.38785     -4.02438      4.78231         0.027844      0.036819      0.006269
      1.36275     -3.03072      4.72252         0.151140     -0.095276     -0.014686
      0.94487     -1.98733      4.81455         0.089845      0.004519     -0.020213
     -2.08859      3.76587      8.64309         0.041902     -0.066279      0.000753
      2.04902     -3.14289      5.58048         0.026451     -0.045143      0.002561
     -5.04492     -1.68681      9.73435        -0.004405      0.001375      0.003220
     -4.22607     -3.35485      7.84128        -0.008536      0.002743      0.004210
     -3.35297     -0.84647      7.87124        -0.005705      0.001491     -0.000090
     -1.77672      0.13722      9.79233        -0.009932      0.006353     -0.001793
     -1.75564      1.37047      2.44059        -0.016371     -0.000183      0.015276
     -1.74130      1.14844      7.36156        -0.001110     -0.001093     -0.005447
     -0.94400      1.81362      4.90179         0.023987     -0.006886      0.000889
     -0.81336      3.52022      6.92910        -0.010729     -0.001400      0.005841
     -0.74941     -1.32708      7.78554        -0.002666      0.003248      0.005037
     -0.53001     -1.03765     11.88570        -0.003658      0.004214     -0.006417
     -4.40304      2.06247      9.67092        -0.036872      0.120194      0.011959
      0.70827     -3.49646      7.68505        -0.012949     -0.003433      0.007934
      0.83329      5.58114      6.67623        -0.001685     -0.006258     -0.002329
      0.78816      1.14382      2.93638         0.000316      0.016350     -0.029972
      0.89372     -1.84751      9.81442         0.005596      0.005693     -0.002852
      0.88128      1.45427      6.85029         0.002320      0.010383      0.025430
      1.44201     -4.94469      9.80412         0.015358      0.002453      0.002581
      1.91719     -1.18387      7.46943        -0.003911     -0.003989     -0.009263
      1.82503     -0.36065      4.87120        -0.090876      0.004621     -0.004483
     -2.08150      1.07749     12.21196        -0.016943     -0.000856     -0.002129
     -5.86194     -1.31151      7.24079        -0.007416     -0.000310      0.002751
     -1.77018      5.90191      7.24770         0.005877      0.005417      0.008134
     -0.59193     -5.69491      8.21206        -0.005693     -0.009541      0.054447
      3.68227      0.90951      6.66659        -0.009085     -0.005190     -0.036767
      4.53942      3.40858      6.97256        -0.012278     -0.000397     -0.007823
     -4.62234     -1.81289      8.16685        -0.011211      0.004762      0.003202
     -1.88393     -0.24102      8.19979        -0.010310      0.002327     -0.002598
     -1.87611     -0.30049     11.36492        -0.011643      0.000997     -0.005327
     -0.68243      5.05194      6.40048        -0.008217      0.001408      0.003344
     -0.58767      1.94656      6.49298         0.006518     -0.006183      0.002145
     -0.54571      1.96611      3.33053        -0.004806      0.002604     -0.007721
      0.72534     -1.93093      8.20465        -0.005732     -0.000256     -0.004362
      0.75806     -1.92845     11.42133        -0.007469      0.001297     -0.007089
      0.86432     -5.00346      8.29540        -0.009276     -0.001295      0.017615
      2.05737      0.25513      3.40305        -0.032652      0.013176     -0.007120
      4.91271      1.88271      6.47617        -0.007950     -0.001008     -0.006367
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.63992461 eV

  ML energy  without entropy=     -320.63992461  ML energy(sigma->0) =     -320.63992461

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.92396491 E(eV): -.32063992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1080  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70019   -13.15838   -14.65443     0.72041    -1.27839    -0.51051
  in kB     -27.28158   -26.20266   -29.18178     1.43458    -2.54570    -1.01660
  external pressure =      -27.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.56 kB
  Total+kin.   -27.281     -26.203     -29.182       1.435      -2.546      -1.017
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10387      0.25528      6.51266        -0.027111      0.002521      0.001267
      0.38795     -4.02425      4.78233         0.027921      0.036918      0.006264
      1.36329     -3.03106      4.72247         0.151386     -0.095467     -0.014689
      0.94614     -1.98727      4.81426         0.089983      0.004468     -0.020216
     -2.08800      3.76494      8.64310         0.041929     -0.066387      0.000764
      2.04940     -3.14353      5.58051         0.026483     -0.045242      0.002564
     -5.04493     -1.68681      9.73435        -0.004411      0.001321      0.003229
     -4.22609     -3.35484      7.84129        -0.008553      0.002750      0.004179
     -3.35298     -0.84647      7.87124        -0.005721      0.001496     -0.000075
     -1.77675      0.13724      9.79233        -0.009938      0.006371     -0.001798
     -1.75568      1.37047      2.44064        -0.016399     -0.000199      0.015304
     -1.74131      1.14843      7.36155        -0.001108     -0.001110     -0.005475
     -0.94393      1.81360      4.90180         0.024001     -0.006836      0.000883
     -0.81339      3.52022      6.92912        -0.010745     -0.001408      0.005896
     -0.74942     -1.32707      7.78556        -0.002680      0.003238      0.005053
     -0.53002     -1.03764     11.88569        -0.003669      0.004215     -0.006427
     -4.40314      2.06279      9.67096        -0.036923      0.120513      0.011984
      0.70823     -3.49647      7.68507        -0.012954     -0.003436      0.007948
      0.83328      5.58112      6.67623        -0.001688     -0.006282     -0.002349
      0.78816      1.14386      2.93630         0.000315      0.016389     -0.029994
      0.89373     -1.84750      9.81442         0.005607      0.005698     -0.002852
      0.88128      1.45429      6.85036         0.002324      0.010405      0.025437
      1.44205     -4.94468      9.80412         0.015400      0.002456      0.002583
      1.91717     -1.18388      7.46940        -0.003913     -0.003973     -0.009241
      1.82479     -0.36064      4.87119        -0.090908      0.004598     -0.004517
     -2.08154      1.07749     12.21195        -0.016990     -0.000862     -0.002140
     -5.86196     -1.31151      7.24080        -0.007435     -0.000306      0.002763
     -1.77016      5.90192      7.24772         0.005885      0.005443      0.008125
     -0.59195     -5.69494      8.21220        -0.005714     -0.009535      0.054545
      3.68225      0.90949      6.66649        -0.009100     -0.005197     -0.036846
      4.53939      3.40858      6.97254        -0.012290     -0.000404     -0.007835
     -4.62236     -1.81288      8.16686        -0.011236      0.004760      0.003208
     -1.88395     -0.24102      8.19978        -0.010333      0.002328     -0.002601
     -1.87612     -0.30049     11.36492        -0.011671      0.000989     -0.005343
     -0.68244      5.05194      6.40048        -0.008239      0.001381      0.003366
     -0.58766      1.94655      6.49298         0.006516     -0.006172      0.002133
     -0.54572      1.96612      3.33052        -0.004832      0.002636     -0.007748
      0.72533     -1.93093      8.20464        -0.005745     -0.000258     -0.004363
      0.75805     -1.92845     11.42131        -0.007484      0.001293     -0.007095
      0.86431     -5.00347      8.29543        -0.009299     -0.001298      0.017652
      2.05732      0.25515      3.40304        -0.032706      0.013205     -0.007160
      4.91270      1.88270      6.47616        -0.007953     -0.001020     -0.006386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64038654 eV

  ML energy  without entropy=     -320.64038654  ML energy(sigma->0) =     -320.64038654

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.92600023 E(eV): -.32064039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1081  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70142   -13.16018   -14.65509     0.71828    -1.27812    -0.51033
  in kB     -27.28402   -26.20625   -29.18309     1.43033    -2.54516    -1.01623
  external pressure =      -27.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.56 kB
  Total+kin.   -27.284     -26.206     -29.183       1.430      -2.545      -1.016
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10383      0.25529      6.51266        -0.027154      0.002513      0.001284
      0.38805     -4.02412      4.78235         0.028000      0.037018      0.006259
      1.36382     -3.03139      4.72241         0.151631     -0.095656     -0.014692
      0.94741     -1.98720      4.81398         0.090119      0.004417     -0.020219
     -2.08741      3.76400      8.64311         0.041955     -0.066493      0.000776
      2.04977     -3.14417      5.58055         0.026515     -0.045340      0.002568
     -5.04495     -1.68680      9.73436        -0.004418      0.001268      0.003238
     -4.22611     -3.35484      7.84130        -0.008569      0.002756      0.004147
     -3.35300     -0.84646      7.87124        -0.005738      0.001501     -0.000059
     -1.77678      0.13725      9.79232        -0.009944      0.006389     -0.001803
     -1.75573      1.37047      2.44068        -0.016427     -0.000216      0.015333
     -1.74131      1.14843      7.36153        -0.001106     -0.001128     -0.005503
     -0.94387      1.81358      4.90180         0.024015     -0.006787      0.000877
     -0.81342      3.52022      6.92914        -0.010761     -0.001417      0.005950
     -0.74942     -1.32706      7.78557        -0.002694      0.003228      0.005070
     -0.53003     -1.03763     11.88567        -0.003681      0.004217     -0.006437
     -4.40323      2.06310      9.67099        -0.036974      0.120830      0.012010
      0.70820     -3.49648      7.68509        -0.012958     -0.003440      0.007963
      0.83328      5.58111      6.67622        -0.001691     -0.006306     -0.002369
      0.78816      1.14390      2.93622         0.000314      0.016429     -0.030015
      0.89375     -1.84748      9.81441         0.005617      0.005702     -0.002852
      0.88129      1.45432      6.85043         0.002327      0.010426      0.025444
      1.44209     -4.94468      9.80413         0.015442      0.002459      0.002585
      1.91716     -1.18389      7.46938        -0.003916     -0.003957     -0.009218
      1.82455     -0.36063      4.87118        -0.090937      0.004574     -0.004552
     -2.08159      1.07749     12.21194        -0.017036     -0.000868     -0.002152
     -5.86198     -1.31151      7.24081        -0.007454     -0.000302      0.002776
     -1.77015      5.90194      7.24774         0.005893      0.005468      0.008117
     -0.59196     -5.69497      8.21235        -0.005736     -0.009530      0.054642
      3.68222      0.90948      6.66639        -0.009116     -0.005203     -0.036923
      4.53935      3.40858      6.97252        -0.012303     -0.000411     -0.007846
     -4.62237     -1.81288      8.16686        -0.011261      0.004758      0.003213
     -1.88396     -0.24102      8.19978        -0.010355      0.002329     -0.002605
     -1.87614     -0.30049     11.36491        -0.011699      0.000982     -0.005359
     -0.68246      5.05195      6.40049        -0.008262      0.001354      0.003388
     -0.58765      1.94654      6.49299         0.006514     -0.006161      0.002120
     -0.54573      1.96612      3.33051        -0.004858      0.002667     -0.007775
      0.72532     -1.93093      8.20463        -0.005757     -0.000261     -0.004364
      0.75804     -1.92845     11.42130        -0.007500      0.001289     -0.007101
      0.86430     -5.00347      8.29545        -0.009322     -0.001301      0.017689
      2.05728      0.25517      3.40303        -0.032760      0.013233     -0.007199
      4.91268      1.88270      6.47615        -0.007956     -0.001032     -0.006405
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64084900 eV

  ML energy  without entropy=     -320.64084900  ML energy(sigma->0) =     -320.64084900

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.92803441 E(eV): -.32064085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1082  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70264   -13.16199   -14.65574     0.71615    -1.27785    -0.51014
  in kB     -27.28647   -26.20985   -29.18440     1.42608    -2.54462    -1.01586
  external pressure =      -27.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.56 kB
  Total+kin.   -27.286     -26.210     -29.184       1.426      -2.545      -1.016
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10379      0.25529      6.51266        -0.027196      0.002505      0.001300
      0.38815     -4.02399      4.78238         0.028080      0.037117      0.006255
      1.36435     -3.03173      4.72236         0.151875     -0.095844     -0.014694
      0.94868     -1.98714      4.81369         0.090254      0.004365     -0.020220
     -2.08682      3.76307      8.64312         0.041981     -0.066597      0.000787
      2.05014     -3.14480      5.58058         0.026547     -0.045438      0.002571
     -5.04496     -1.68680      9.73437        -0.004425      0.001214      0.003246
     -4.22614     -3.35483      7.84131        -0.008586      0.002763      0.004116
     -3.35301     -0.84646      7.87124        -0.005754      0.001506     -0.000044
     -1.77680      0.13727      9.79232        -0.009949      0.006407     -0.001807
     -1.75577      1.37047      2.44072        -0.016455     -0.000233      0.015361
     -1.74131      1.14843      7.36152        -0.001104     -0.001145     -0.005531
     -0.94381      1.81356      4.90180         0.024028     -0.006737      0.000871
     -0.81345      3.52021      6.92915        -0.010776     -0.001426      0.006003
     -0.74943     -1.32705      7.78558        -0.002708      0.003218      0.005086
     -0.53004     -1.03762     11.88565        -0.003692      0.004218     -0.006447
     -4.40333      2.06342      9.67102        -0.037026      0.121147      0.012034
      0.70816     -3.49649      7.68511        -0.012963     -0.003443      0.007978
      0.83327      5.58109      6.67621        -0.001694     -0.006329     -0.002389
      0.78816      1.14395      2.93614         0.000313      0.016468     -0.030036
      0.89376     -1.84747      9.81440         0.005627      0.005706     -0.002853
      0.88130      1.45435      6.85050         0.002331      0.010447      0.025451
      1.44214     -4.94467      9.80414         0.015484      0.002463      0.002587
      1.91715     -1.18390      7.46935        -0.003918     -0.003941     -0.009196
      1.82431     -0.36061      4.87117        -0.090964      0.004551     -0.004587
     -2.08163      1.07749     12.21194        -0.017083     -0.000874     -0.002164
     -5.86200     -1.31151      7.24082        -0.007473     -0.000298      0.002788
     -1.77013      5.90195      7.24776         0.005901      0.005493      0.008109
     -0.59198     -5.69499      8.21249        -0.005758     -0.009524      0.054739
      3.68220      0.90947      6.66629        -0.009132     -0.005210     -0.037000
      4.53932      3.40858      6.97250        -0.012315     -0.000418     -0.007858
     -4.62239     -1.81287      8.16687        -0.011286      0.004756      0.003218
     -1.88398     -0.24101      8.19977        -0.010378      0.002330     -0.002608
     -1.87616     -0.30049     11.36490        -0.011727      0.000976     -0.005374
     -0.68247      5.05195      6.40049        -0.008284      0.001328      0.003410
     -0.58765      1.94653      6.49299         0.006512     -0.006149      0.002108
     -0.54573      1.96613      3.33050        -0.004883      0.002698     -0.007802
      0.72531     -1.93093      8.20463        -0.005770     -0.000263     -0.004366
      0.75803     -1.92845     11.42129        -0.007516      0.001285     -0.007106
      0.86428     -5.00347      8.29548        -0.009345     -0.001304      0.017725
      2.05723      0.25519      3.40302        -0.032813      0.013261     -0.007237
      4.91267      1.88270      6.47614        -0.007960     -0.001045     -0.006425
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64131197 eV

  ML energy  without entropy=     -320.64131197  ML energy(sigma->0) =     -320.64131197

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.93006744 E(eV): -.32064131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1083  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70387   -13.16380   -14.65640     0.71402    -1.27757    -0.50996
  in kB     -27.28890   -26.21345   -29.18570     1.42184    -2.54407    -1.01550
  external pressure =      -27.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.56 kB
  Total+kin.   -27.289     -26.213     -29.186       1.422      -2.544      -1.016
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10375      0.25530      6.51267        -0.027238      0.002496      0.001316
      0.38825     -4.02386      4.78240         0.028159      0.037215      0.006250
      1.36489     -3.03206      4.72231         0.152118     -0.096031     -0.014695
      0.94994     -1.98708      4.81341         0.090387      0.004313     -0.020222
     -2.08623      3.76213      8.64313         0.042007     -0.066700      0.000799
      2.05052     -3.14544      5.58062         0.026579     -0.045535      0.002575
     -5.04497     -1.68680      9.73438        -0.004432      0.001161      0.003255
     -4.22616     -3.35482      7.84132        -0.008602      0.002770      0.004084
     -3.35303     -0.84646      7.87124        -0.005771      0.001511     -0.000029
     -1.77683      0.13729      9.79231        -0.009955      0.006425     -0.001812
     -1.75581      1.37047      2.44076        -0.016482     -0.000250      0.015389
     -1.74131      1.14842      7.36151        -0.001102     -0.001162     -0.005559
     -0.94374      1.81355      4.90180         0.024042     -0.006688      0.000864
     -0.81348      3.52021      6.92917        -0.010791     -0.001434      0.006056
     -0.74944     -1.32705      7.78560        -0.002722      0.003208      0.005102
     -0.53005     -1.03761     11.88564        -0.003703      0.004219     -0.006457
     -4.40343      2.06374      9.67105        -0.037076      0.121462      0.012059
      0.70813     -3.49649      7.68513        -0.012967     -0.003447      0.007992
      0.83327      5.58107      6.67621        -0.001697     -0.006352     -0.002409
      0.78816      1.14399      2.93606         0.000312      0.016508     -0.030057
      0.89378     -1.84745      9.81439         0.005638      0.005711     -0.002853
      0.88130      1.45438      6.85056         0.002334      0.010468      0.025458
      1.44218     -4.94466      9.80414         0.015526      0.002466      0.002590
      1.91714     -1.18391      7.46933        -0.003921     -0.003925     -0.009173
      1.82407     -0.36060      4.87115        -0.090989      0.004527     -0.004622
     -2.08167      1.07749     12.21193        -0.017129     -0.000880     -0.002175
     -5.86202     -1.31151      7.24082        -0.007492     -0.000294      0.002801
     -1.77011      5.90197      7.24778         0.005909      0.005518      0.008100
     -0.59199     -5.69502      8.21263        -0.005781     -0.009518      0.054835
      3.68217      0.90945      6.66620        -0.009147     -0.005217     -0.037077
      4.53929      3.40858      6.97248        -0.012328     -0.000424     -0.007870
     -4.62241     -1.81286      8.16687        -0.011310      0.004753      0.003223
     -1.88399     -0.24101      8.19977        -0.010401      0.002331     -0.002611
     -1.87618     -0.30049     11.36489        -0.011755      0.000969     -0.005390
     -0.68248      5.05195      6.40050        -0.008306      0.001301      0.003432
     -0.58764      1.94652      6.49299         0.006510     -0.006138      0.002095
     -0.54574      1.96613      3.33049        -0.004909      0.002729     -0.007828
      0.72530     -1.93093      8.20462        -0.005782     -0.000266     -0.004367
      0.75801     -1.92845     11.42128        -0.007532      0.001281     -0.007112
      0.86427     -5.00347      8.29551        -0.009368     -0.001308      0.017762
      2.05718      0.25521      3.40301        -0.032866      0.013288     -0.007275
      4.91266      1.88270      6.47613        -0.007963     -0.001057     -0.006444
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64177545 eV

  ML energy  without entropy=     -320.64177545  ML energy(sigma->0) =     -320.64177545

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.93209937 E(eV): -.32064178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1084  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70509   -13.16561   -14.65705     0.71189    -1.27730    -0.50978
  in kB     -27.29134   -26.21706   -29.18699     1.41760    -2.54352    -1.01514
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.57 kB
  Total+kin.   -27.291     -26.217     -29.187       1.418      -2.544      -1.015
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10370      0.25530      6.51267        -0.027280      0.002487      0.001331
      0.38834     -4.02373      4.78242         0.028239      0.037312      0.006245
      1.36542     -3.03240      4.72226         0.152359     -0.096216     -0.014695
      0.95121     -1.98702      4.81312         0.090519      0.004260     -0.020222
     -2.08564      3.76120      8.64314         0.042032     -0.066802      0.000811
      2.05089     -3.14608      5.58066         0.026610     -0.045631      0.002579
     -5.04498     -1.68679      9.73439        -0.004439      0.001107      0.003264
     -4.22618     -3.35481      7.84133        -0.008619      0.002776      0.004052
     -3.35304     -0.84645      7.87124        -0.005788      0.001516     -0.000014
     -1.77686      0.13730      9.79231        -0.009961      0.006443     -0.001817
     -1.75586      1.37047      2.44080        -0.016510     -0.000267      0.015417
     -1.74132      1.14842      7.36149        -0.001100     -0.001179     -0.005587
     -0.94368      1.81353      4.90181         0.024055     -0.006638      0.000858
     -0.81351      3.52021      6.92918        -0.010806     -0.001443      0.006108
     -0.74945     -1.32704      7.78561        -0.002736      0.003198      0.005119
     -0.53006     -1.03760     11.88562        -0.003714      0.004220     -0.006467
     -4.40353      2.06406      9.67108        -0.037126      0.121777      0.012083
      0.70810     -3.49650      7.68515        -0.012972     -0.003451      0.008006
      0.83327      5.58106      6.67620        -0.001700     -0.006376     -0.002429
      0.78816      1.14403      2.93598         0.000310      0.016547     -0.030077
      0.89379     -1.84744      9.81439         0.005648      0.005715     -0.002853
      0.88131      1.45440      6.85063         0.002337      0.010488      0.025465
      1.44222     -4.94466      9.80415         0.015567      0.002469      0.002592
      1.91713     -1.18392      7.46931        -0.003923     -0.003908     -0.009150
      1.82383     -0.36059      4.87114        -0.091011      0.004502     -0.004657
     -2.08172      1.07748     12.21193        -0.017175     -0.000886     -0.002187
     -5.86204     -1.31151      7.24083        -0.007511     -0.000290      0.002814
     -1.77010      5.90198      7.24781         0.005916      0.005543      0.008091
     -0.59201     -5.69504      8.21278        -0.005803     -0.009512      0.054930
      3.68215      0.90944      6.66610        -0.009163     -0.005223     -0.037154
      4.53926      3.40858      6.97246        -0.012340     -0.000431     -0.007882
     -4.62242     -1.81285      8.16688        -0.011335      0.004751      0.003228
     -1.88401     -0.24101      8.19977        -0.010424      0.002333     -0.002614
     -1.87619     -0.30048     11.36488        -0.011783      0.000962     -0.005405
     -0.68249      5.05195      6.40050        -0.008328      0.001274      0.003454
     -0.58763      1.94651      6.49300         0.006508     -0.006127      0.002082
     -0.54575      1.96613      3.33047        -0.004934      0.002760     -0.007855
      0.72529     -1.93093      8.20461        -0.005795     -0.000268     -0.004369
      0.75800     -1.92844     11.42127        -0.007548      0.001277     -0.007118
      0.86425     -5.00347      8.29553        -0.009392     -0.001311      0.017798
      2.05713      0.25523      3.40300        -0.032919      0.013314     -0.007313
      4.91265      1.88270      6.47612        -0.007967     -0.001069     -0.006463
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64223943 eV

  ML energy  without entropy=     -320.64223943  ML energy(sigma->0) =     -320.64223943

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.93413020 E(eV): -.32064224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1085  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70631   -13.16743   -14.65769     0.70976    -1.27702    -0.50960
  in kB     -27.29377   -26.22067   -29.18828     1.41337    -2.54297    -1.01479
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.57 kB
  Total+kin.   -27.294     -26.221     -29.188       1.413      -2.543      -1.015
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10366      0.25530      6.51267        -0.027322      0.002477      0.001346
      0.38844     -4.02360      4.78244         0.028320      0.037407      0.006240
      1.36595     -3.03274      4.72221         0.152599     -0.096399     -0.014694
      0.95248     -1.98696      4.81284         0.090649      0.004208     -0.020222
     -2.08505      3.76026      8.64315         0.042056     -0.066902      0.000823
      2.05126     -3.14672      5.58069         0.026642     -0.045727      0.002582
     -5.04499     -1.68679      9.73440        -0.004446      0.001054      0.003273
     -4.22621     -3.35481      7.84134        -0.008635      0.002783      0.004021
     -3.35306     -0.84645      7.87123        -0.005804      0.001521      0.000001
     -1.77688      0.13732      9.79230        -0.009967      0.006461     -0.001821
     -1.75590      1.37046      2.44084        -0.016538     -0.000284      0.015445
     -1.74132      1.14842      7.36148        -0.001098     -0.001196     -0.005615
     -0.94362      1.81351      4.90181         0.024069     -0.006589      0.000852
     -0.81353      3.52020      6.92920        -0.010820     -0.001452      0.006161
     -0.74945     -1.32703      7.78562        -0.002750      0.003188      0.005135
     -0.53007     -1.03758     11.88560        -0.003726      0.004221     -0.006477
     -4.40362      2.06438      9.67111        -0.037175      0.122091      0.012106
      0.70806     -3.49651      7.68517        -0.012976     -0.003454      0.008021
      0.83326      5.58104      6.67619        -0.001703     -0.006399     -0.002449
      0.78816      1.14408      2.93590         0.000309      0.016586     -0.030098
      0.89381     -1.84742      9.81438         0.005658      0.005719     -0.002854
      0.88131      1.45443      6.85070         0.002340      0.010507      0.025471
      1.44226     -4.94465      9.80416         0.015608      0.002472      0.002594
      1.91712     -1.18393      7.46928        -0.003926     -0.003892     -0.009127
      1.82360     -0.36058      4.87113        -0.091031      0.004477     -0.004692
     -2.08176      1.07748     12.21192        -0.017222     -0.000892     -0.002199
     -5.86206     -1.31152      7.24084        -0.007530     -0.000286      0.002826
     -1.77008      5.90200      7.24783         0.005923      0.005567      0.008082
     -0.59202     -5.69507      8.21292        -0.005825     -0.009506      0.055025
      3.68213      0.90942      6.66600        -0.009178     -0.005230     -0.037230
      4.53923      3.40858      6.97244        -0.012353     -0.000438     -0.007893
     -4.62244     -1.81285      8.16688        -0.011360      0.004749      0.003233
     -1.88402     -0.24100      8.19976        -0.010447      0.002334     -0.002618
     -1.87621     -0.30048     11.36488        -0.011812      0.000955     -0.005421
     -0.68251      5.05195      6.40051        -0.008350      0.001248      0.003475
     -0.58762      1.94650      6.49300         0.006506     -0.006115      0.002070
     -0.54576      1.96614      3.33046        -0.004960      0.002791     -0.007882
      0.72528     -1.93093      8.20461        -0.005807     -0.000271     -0.004370
      0.75799     -1.92844     11.42126        -0.007564      0.001273     -0.007123
      0.86424     -5.00348      8.29556        -0.009415     -0.001315      0.017835
      2.05708      0.25525      3.40299        -0.032971      0.013340     -0.007350
      4.91264      1.88270      6.47612        -0.007970     -0.001081     -0.006483
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64270392 eV

  ML energy  without entropy=     -320.64270392  ML energy(sigma->0) =     -320.64270392

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.93615994 E(eV): -.32064270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1086  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70755   -13.16927   -14.65837     0.70766    -1.27678    -0.50940
  in kB     -27.29623   -26.22434   -29.18963     1.40918    -2.54248    -1.01439
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.57 kB
  Total+kin.   -27.296     -26.224     -29.190       1.409      -2.542      -1.014
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10362      0.25531      6.51267        -0.027363      0.002467      0.001360
      0.38854     -4.02347      4.78246         0.028401      0.037502      0.006234
      1.36648     -3.03307      4.72216         0.152837     -0.096581     -0.014693
      0.95374     -1.98690      4.81256         0.090785      0.004145     -0.020231
     -2.08447      3.75933      8.64316         0.042080     -0.067000      0.000835
      2.05163     -3.14735      5.58073         0.026673     -0.045821      0.002586
     -5.04500     -1.68679      9.73441        -0.004453      0.001001      0.003282
     -4.22623     -3.35480      7.84135        -0.008652      0.002790      0.003989
     -3.35307     -0.84644      7.87123        -0.005821      0.001526      0.000016
     -1.77691      0.13734      9.79230        -0.009973      0.006479     -0.001826
     -1.75594      1.37046      2.44088        -0.016565     -0.000301      0.015473
     -1.74132      1.14841      7.36146        -0.001097     -0.001213     -0.005643
     -0.94355      1.81349      4.90181         0.024082     -0.006539      0.000845
     -0.81356      3.52020      6.92921        -0.010833     -0.001461      0.006212
     -0.74946     -1.32702      7.78564        -0.002765      0.003178      0.005152
     -0.53008     -1.03757     11.88558        -0.003737      0.004222     -0.006486
     -4.40372      2.06470      9.67115        -0.037223      0.122405      0.012130
      0.70803     -3.49652      7.68520        -0.012980     -0.003458      0.008035
      0.83326      5.58102      6.67619        -0.001706     -0.006422     -0.002469
      0.78816      1.14412      2.93582         0.000308      0.016624     -0.030118
      0.89382     -1.84741      9.81437         0.005668      0.005723     -0.002854
      0.88132      1.45446      6.85076         0.002343      0.010526      0.025478
      1.44230     -4.94464      9.80416         0.015650      0.002474      0.002596
      1.91711     -1.18394      7.46926        -0.003928     -0.003876     -0.009104
      1.82336     -0.36057      4.87112        -0.091048      0.004452     -0.004727
     -2.08181      1.07748     12.21192        -0.017268     -0.000898     -0.002211
     -5.86208     -1.31152      7.24085        -0.007549     -0.000282      0.002839
     -1.77007      5.90201      7.24785         0.005930      0.005592      0.008073
     -0.59204     -5.69509      8.21307        -0.005847     -0.009500      0.055119
      3.68210      0.90941      6.66591        -0.009193     -0.005236     -0.037305
      4.53919      3.40858      6.97242        -0.012365     -0.000445     -0.007905
     -4.62246     -1.81284      8.16689        -0.011386      0.004747      0.003238
     -1.88404     -0.24100      8.19976        -0.010469      0.002335     -0.002621
     -1.87623     -0.30048     11.36487        -0.011840      0.000949     -0.005436
     -0.68252      5.05196      6.40051        -0.008372      0.001221      0.003497
     -0.58761      1.94650      6.49300         0.006496     -0.006095      0.002067
     -0.54576      1.96614      3.33045        -0.004985      0.002822     -0.007909
      0.72528     -1.93093      8.20460        -0.005820     -0.000274     -0.004372
      0.75798     -1.92844     11.42125        -0.007579      0.001269     -0.007129
      0.86423     -5.00348      8.29559        -0.009439     -0.001318      0.017871
      2.05703      0.25527      3.40297        -0.033023      0.013365     -0.007386
      4.91262      1.88270      6.47611        -0.007974     -0.001093     -0.006502
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64316891 eV

  ML energy  without entropy=     -320.64316891  ML energy(sigma->0) =     -320.64316891

      MLFF:  cpu time      0.0099: real time      0.0220
     LOOP+:  cpu time      0.0099: real time      0.0220

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.93818861 E(eV): -.32064317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1087  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70877   -13.17108   -14.65901     0.70554    -1.27650    -0.50923
  in kB     -27.29866   -26.22795   -29.19090     1.40496    -2.54192    -1.01405
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.57 kB
  Total+kin.   -27.299     -26.228     -29.191       1.405      -2.542      -1.014
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10358      0.25531      6.51267        -0.027403      0.002456      0.001374
      0.38864     -4.02334      4.78249         0.028482      0.037595      0.006229
      1.36701     -3.03341      4.72211         0.153075     -0.096765     -0.014691
      0.95500     -1.98684      4.81228         0.090911      0.004093     -0.020229
     -2.08388      3.75840      8.64317         0.042104     -0.067098      0.000847
      2.05200     -3.14799      5.58076         0.026704     -0.045915      0.002590
     -5.04502     -1.68678      9.73441        -0.004460      0.000948      0.003290
     -4.22625     -3.35479      7.84136        -0.008669      0.002796      0.003957
     -3.35309     -0.84644      7.87123        -0.005838      0.001531      0.000031
     -1.77693      0.13735      9.79229        -0.009979      0.006497     -0.001831
     -1.75599      1.37046      2.44092        -0.016593     -0.000317      0.015501
     -1.74133      1.14841      7.36145        -0.001095     -0.001230     -0.005670
     -0.94349      1.81348      4.90181         0.024095     -0.006490      0.000839
     -0.81359      3.52019      6.92923        -0.010846     -0.001469      0.006263
     -0.74947     -1.32701      7.78565        -0.002779      0.003168      0.005168
     -0.53009     -1.03756     11.88557        -0.003748      0.004223     -0.006496
     -4.40382      2.06502      9.67118        -0.037270      0.122718      0.012152
      0.70799     -3.49653      7.68522        -0.012985     -0.003461      0.008049
      0.83325      5.58101      6.67618        -0.001709     -0.006445     -0.002488
      0.78816      1.14416      2.93575         0.000307      0.016663     -0.030137
      0.89384     -1.84739      9.81436         0.005678      0.005727     -0.002854
      0.88133      1.45448      6.85083         0.002346      0.010546      0.025484
      1.44234     -4.94464      9.80417         0.015690      0.002477      0.002598
      1.91710     -1.18395      7.46923        -0.003930     -0.003860     -0.009081
      1.82312     -0.36055      4.87111        -0.091063      0.004427     -0.004762
     -2.08185      1.07748     12.21191        -0.017314     -0.000903     -0.002222
     -5.86210     -1.31152      7.24085        -0.007569     -0.000278      0.002851
     -1.77005      5.90202      7.24787         0.005937      0.005616      0.008063
     -0.59205     -5.69512      8.21321        -0.005869     -0.009494      0.055212
      3.68208      0.90940      6.66581        -0.009208     -0.005242     -0.037381
      4.53916      3.40858      6.97239        -0.012378     -0.000452     -0.007917
     -4.62247     -1.81283      8.16689        -0.011411      0.004745      0.003243
     -1.88405     -0.24100      8.19975        -0.010493      0.002337     -0.002624
     -1.87625     -0.30048     11.36486        -0.011868      0.000942     -0.005451
     -0.68253      5.05196      6.40052        -0.008393      0.001195      0.003518
     -0.58760      1.94649      6.49300         0.006493     -0.006083      0.002055
     -0.54577      1.96615      3.33044        -0.005011      0.002853     -0.007936
      0.72527     -1.93093      8.20459        -0.005832     -0.000276     -0.004373
      0.75797     -1.92844     11.42124        -0.007595      0.001265     -0.007135
      0.86421     -5.00348      8.29561        -0.009463     -0.001322      0.017907
      2.05698      0.25529      3.40296        -0.033075      0.013390     -0.007423
      4.91261      1.88269      6.47610        -0.007978     -0.001106     -0.006521
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64363442 eV

  ML energy  without entropy=     -320.64363442  ML energy(sigma->0) =     -320.64363442

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.94021625 E(eV): -.32064363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1088  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70998   -13.17290   -14.65965     0.70342    -1.27622    -0.50906
  in kB     -27.30108   -26.23157   -29.19218     1.40074    -2.54137    -1.01370
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.57 kB
  Total+kin.   -27.301     -26.231     -29.192       1.401      -2.541      -1.014
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10353      0.25532      6.51268        -0.027444      0.002445      0.001387
      0.38874     -4.02321      4.78251         0.028564      0.037688      0.006224
      1.36754     -3.03374      4.72206         0.153312     -0.096948     -0.014689
      0.95627     -1.98678      4.81199         0.091035      0.004040     -0.020228
     -2.08329      3.75747      8.64318         0.042127     -0.067193      0.000859
      2.05237     -3.14863      5.58080         0.026735     -0.046008      0.002594
     -5.04503     -1.68678      9.73442        -0.004467      0.000895      0.003299
     -4.22627     -3.35478      7.84137        -0.008685      0.002803      0.003925
     -3.35310     -0.84644      7.87123        -0.005854      0.001536      0.000046
     -1.77696      0.13737      9.79229        -0.009984      0.006515     -0.001835
     -1.75603      1.37046      2.44096        -0.016620     -0.000334      0.015529
     -1.74133      1.14841      7.36143        -0.001094     -0.001247     -0.005698
     -0.94343      1.81346      4.90181         0.024108     -0.006441      0.000833
     -0.81362      3.52019      6.92925        -0.010859     -0.001478      0.006314
     -0.74947     -1.32700      7.78566        -0.002793      0.003158      0.005185
     -0.53010     -1.03755     11.88555        -0.003760      0.004224     -0.006506
     -4.40392      2.06534      9.67121        -0.037317      0.123030      0.012175
      0.70796     -3.49654      7.68524        -0.012989     -0.003465      0.008063
      0.83325      5.58099      6.67618        -0.001712     -0.006468     -0.002508
      0.78816      1.14421      2.93567         0.000306      0.016701     -0.030157
      0.89385     -1.84738      9.81436         0.005688      0.005731     -0.002855
      0.88133      1.45451      6.85090         0.002349      0.010565      0.025490
      1.44238     -4.94463      9.80418         0.015731      0.002480      0.002600
      1.91709     -1.18396      7.46921        -0.003932     -0.003844     -0.009057
      1.82288     -0.36054      4.87109        -0.091076      0.004401     -0.004797
     -2.08190      1.07747     12.21190        -0.017360     -0.000908     -0.002234
     -5.86212     -1.31152      7.24086        -0.007588     -0.000274      0.002864
     -1.77004      5.90204      7.24789         0.005944      0.005640      0.008054
     -0.59207     -5.69514      8.21335        -0.005891     -0.009488      0.055304
      3.68205      0.90938      6.66571        -0.009223     -0.005248     -0.037455
      4.53913      3.40857      6.97237        -0.012390     -0.000459     -0.007928
     -4.62249     -1.81283      8.16690        -0.011436      0.004743      0.003248
     -1.88407     -0.24099      8.19975        -0.010516      0.002338     -0.002627
     -1.87626     -0.30048     11.36485        -0.011897      0.000936     -0.005466
     -0.68254      5.05196      6.40052        -0.008415      0.001169      0.003539
     -0.58759      1.94648      6.49301         0.006491     -0.006071      0.002043
     -0.54578      1.96615      3.33043        -0.005036      0.002884     -0.007962
      0.72526     -1.93093      8.20459        -0.005845     -0.000279     -0.004374
      0.75796     -1.92844     11.42123        -0.007611      0.001261     -0.007141
      0.86420     -5.00348      8.29564        -0.009487     -0.001326      0.017943
      2.05693      0.25531      3.40295        -0.033127      0.013415     -0.007458
      4.91260      1.88269      6.47609        -0.007982     -0.001118     -0.006540
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64410043 eV

  ML energy  without entropy=     -320.64410043  ML energy(sigma->0) =     -320.64410043

      MLFF:  cpu time      0.0103: real time      0.0146
     LOOP+:  cpu time      0.0103: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.94224287 E(eV): -.32064410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1089  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71120   -13.17472   -14.66029     0.70130    -1.27594    -0.50889
  in kB     -27.30350   -26.23519   -29.19345     1.39653    -2.54082    -1.01336
  external pressure =      -27.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.58 kB
  Total+kin.   -27.303     -26.235     -29.193       1.396      -2.541      -1.013
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10349      0.25532      6.51268        -0.027484      0.002434      0.001399
      0.38884     -4.02308      4.78253         0.028646      0.037780      0.006218
      1.36808     -3.03408      4.72200         0.153547     -0.097129     -0.014687
      0.95753     -1.98672      4.81171         0.091159      0.003986     -0.020226
     -2.08271      3.75653      8.64320         0.042149     -0.067288      0.000871
      2.05275     -3.14927      5.58084         0.026766     -0.046101      0.002598
     -5.04504     -1.68678      9.73443        -0.004474      0.000842      0.003307
     -4.22630     -3.35478      7.84138        -0.008702      0.002809      0.003893
     -3.35312     -0.84643      7.87124        -0.005871      0.001541      0.000061
     -1.77699      0.13739      9.79229        -0.009990      0.006534     -0.001840
     -1.75607      1.37046      2.44100        -0.016647     -0.000351      0.015556
     -1.74133      1.14841      7.36142        -0.001093     -0.001264     -0.005725
     -0.94336      1.81344      4.90182         0.024120     -0.006392      0.000826
     -0.81365      3.52019      6.92926        -0.010871     -0.001486      0.006365
     -0.74948     -1.32700      7.78568        -0.002807      0.003148      0.005201
     -0.53011     -1.03754     11.88553        -0.003771      0.004225     -0.006517
     -4.40401      2.06566      9.67124        -0.037363      0.123341      0.012197
      0.70793     -3.49655      7.68526        -0.012994     -0.003468      0.008077
      0.83324      5.58097      6.67617        -0.001715     -0.006490     -0.002528
      0.78816      1.14425      2.93559         0.000305      0.016739     -0.030176
      0.89387     -1.84736      9.81435         0.005698      0.005735     -0.002855
      0.88134      1.45454      6.85096         0.002351      0.010584      0.025497
      1.44242     -4.94462      9.80418         0.015772      0.002482      0.002602
      1.91708     -1.18397      7.46919        -0.003934     -0.003828     -0.009034
      1.82264     -0.36053      4.87108        -0.091086      0.004375     -0.004833
     -2.08195      1.07747     12.21190        -0.017406     -0.000914     -0.002246
     -5.86214     -1.31152      7.24087        -0.007607     -0.000270      0.002876
     -1.77002      5.90205      7.24791         0.005950      0.005664      0.008044
     -0.59208     -5.69517      8.21350        -0.005913     -0.009481      0.055396
      3.68203      0.90937      6.66561        -0.009238     -0.005254     -0.037530
      4.53910      3.40857      6.97235        -0.012402     -0.000465     -0.007940
     -4.62251     -1.81282      8.16690        -0.011461      0.004741      0.003253
     -1.88409     -0.24099      8.19975        -0.010539      0.002340     -0.002629
     -1.87628     -0.30048     11.36484        -0.011925      0.000930     -0.005481
     -0.68256      5.05196      6.40053        -0.008437      0.001142      0.003561
     -0.58758      1.94647      6.49301         0.006487     -0.006058      0.002032
     -0.54578      1.96616      3.33042        -0.005061      0.002914     -0.007989
      0.72525     -1.93093      8.20458        -0.005857     -0.000281     -0.004376
      0.75795     -1.92843     11.42122        -0.007627      0.001257     -0.007146
      0.86418     -5.00348      8.29567        -0.009511     -0.001330      0.017978
      2.05688      0.25533      3.40294        -0.033178      0.013439     -0.007494
      4.91259      1.88269      6.47608        -0.007986     -0.001131     -0.006559
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64456693 eV

  ML energy  without entropy=     -320.64456693  ML energy(sigma->0) =     -320.64456693

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.94426847 E(eV): -.32064457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1090  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71241   -13.17654   -14.66093     0.69919    -1.27567    -0.50872
  in kB     -27.30592   -26.23882   -29.19473     1.39232    -2.54027    -1.01302
  external pressure =      -27.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.58 kB
  Total+kin.   -27.306     -26.239     -29.195       1.392      -2.540      -1.013
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10345      0.25532      6.51268        -0.027523      0.002422      0.001411
      0.38894     -4.02295      4.78255         0.028729      0.037871      0.006212
      1.36861     -3.03442      4.72195         0.153781     -0.097310     -0.014683
      0.95879     -1.98667      4.81143         0.091282      0.003930     -0.020225
     -2.08212      3.75560      8.64321         0.042171     -0.067381      0.000883
      2.05312     -3.14991      5.58087         0.026797     -0.046192      0.002602
     -5.04505     -1.68678      9.73444        -0.004481      0.000789      0.003316
     -4.22632     -3.35477      7.84139        -0.008719      0.002816      0.003861
     -3.35314     -0.84643      7.87124        -0.005888      0.001546      0.000076
     -1.77701      0.13741      9.79228        -0.009996      0.006552     -0.001844
     -1.75612      1.37046      2.44104        -0.016675     -0.000367      0.015584
     -1.74133      1.14840      7.36140        -0.001092     -0.001280     -0.005753
     -0.94330      1.81342      4.90182         0.024133     -0.006343      0.000820
     -0.81367      3.52018      6.92928        -0.010882     -0.001495      0.006415
     -0.74949     -1.32699      7.78569        -0.002822      0.003138      0.005218
     -0.53012     -1.03753     11.88552        -0.003782      0.004227     -0.006527
     -4.40411      2.06598      9.67127        -0.037408      0.123652      0.012219
      0.70789     -3.49656      7.68528        -0.012998     -0.003472      0.008091
      0.83324      5.58096      6.67616        -0.001718     -0.006513     -0.002548
      0.78817      1.14429      2.93551         0.000304      0.016777     -0.030195
      0.89388     -1.84735      9.81434         0.005707      0.005739     -0.002855
      0.88134      1.45457      6.85103         0.002353      0.010604      0.025503
      1.44246     -4.94462      9.80419         0.015812      0.002485      0.002604
      1.91707     -1.18398      7.46916        -0.003936     -0.003812     -0.009010
      1.82241     -0.36052      4.87107        -0.091093      0.004348     -0.004868
     -2.08199      1.07747     12.21189        -0.017452     -0.000919     -0.002257
     -5.86216     -1.31152      7.24088        -0.007626     -0.000266      0.002889
     -1.77001      5.90207      7.24793         0.005956      0.005688      0.008034
     -0.59210     -5.69519      8.21364        -0.005935     -0.009475      0.055487
      3.68201      0.90936      6.66552        -0.009253     -0.005260     -0.037603
      4.53906      3.40857      6.97233        -0.012415     -0.000472     -0.007952
     -4.62253     -1.81281      8.16691        -0.011486      0.004739      0.003258
     -1.88410     -0.24099      8.19974        -0.010562      0.002341     -0.002632
     -1.87630     -0.30048     11.36483        -0.011953      0.000923     -0.005496
     -0.68257      5.05196      6.40053        -0.008458      0.001116      0.003582
     -0.58757      1.94646      6.49301         0.006483     -0.006044      0.002023
     -0.54579      1.96616      3.33040        -0.005087      0.002945     -0.008016
      0.72524     -1.93093      8.20457        -0.005870     -0.000284     -0.004377
      0.75794     -1.92843     11.42121        -0.007643      0.001253     -0.007152
      0.86417     -5.00349      8.29569        -0.009535     -0.001333      0.018014
      2.05683      0.25535      3.40293        -0.033229      0.013462     -0.007529
      4.91258      1.88269      6.47607        -0.007991     -0.001143     -0.006579
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64503391 eV

  ML energy  without entropy=     -320.64503391  ML energy(sigma->0) =     -320.64503391

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.94629298 E(eV): -.32064503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1091  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71363   -13.17837   -14.66157     0.69709    -1.27539    -0.50855
  in kB     -27.30835   -26.24246   -29.19600     1.38813    -2.53973    -1.01268
  external pressure =      -27.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.58 kB
  Total+kin.   -27.308     -26.242     -29.196       1.388      -2.540      -1.013
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10341      0.25533      6.51268        -0.027563      0.002410      0.001423
      0.38903     -4.02282      4.78257         0.028813      0.037961      0.006206
      1.36914     -3.03475      4.72190         0.154014     -0.097489     -0.014680
      0.96005     -1.98661      4.81115         0.091404      0.003873     -0.020224
     -2.08154      3.75467      8.64322         0.042193     -0.067472      0.000895
      2.05349     -3.15054      5.58091         0.026827     -0.046283      0.002607
     -5.04506     -1.68677      9.73445        -0.004488      0.000736      0.003324
     -4.22634     -3.35476      7.84140        -0.008735      0.002823      0.003829
     -3.35315     -0.84642      7.87124        -0.005904      0.001550      0.000091
     -1.77704      0.13742      9.79228        -0.010002      0.006570     -0.001849
     -1.75616      1.37046      2.44108        -0.016702     -0.000384      0.015611
     -1.74134      1.14840      7.36139        -0.001091     -0.001297     -0.005780
     -0.94324      1.81341      4.90182         0.024145     -0.006294      0.000814
     -0.81370      3.52018      6.92930        -0.010893     -0.001503      0.006464
     -0.74950     -1.32698      7.78571        -0.002836      0.003128      0.005235
     -0.53013     -1.03752     11.88550        -0.003794      0.004228     -0.006537
     -4.40421      2.06630      9.67130        -0.037453      0.123962      0.012240
      0.70786     -3.49657      7.68530        -0.013003     -0.003475      0.008105
      0.83323      5.58094      6.67616        -0.001721     -0.006535     -0.002568
      0.78817      1.14434      2.93543         0.000303      0.016814     -0.030213
      0.89390     -1.84733      9.81433         0.005717      0.005743     -0.002856
      0.88135      1.45459      6.85110         0.002356      0.010623      0.025510
      1.44250     -4.94461      9.80420         0.015852      0.002487      0.002606
      1.91706     -1.18399      7.46914        -0.003938     -0.003796     -0.008986
      1.82217     -0.36051      4.87106        -0.091099      0.004321     -0.004903
     -2.08204      1.07747     12.21189        -0.017497     -0.000924     -0.002269
     -5.86218     -1.31152      7.24088        -0.007646     -0.000262      0.002901
     -1.76999      5.90208      7.24795         0.005963      0.005712      0.008024
     -0.59211     -5.69521      8.21378        -0.005957     -0.009469      0.055577
      3.68198      0.90934      6.66542        -0.009268     -0.005266     -0.037677
      4.53903      3.40857      6.97231        -0.012427     -0.000479     -0.007963
     -4.62254     -1.81280      8.16691        -0.011512      0.004736      0.003263
     -1.88412     -0.24098      8.19974        -0.010585      0.002343     -0.002635
     -1.87632     -0.30047     11.36483        -0.011982      0.000917     -0.005511
     -0.68258      5.05197      6.40054        -0.008480      0.001090      0.003603
     -0.58756      1.94645      6.49302         0.006478     -0.006029      0.002014
     -0.54580      1.96616      3.33039        -0.005112      0.002976     -0.008043
      0.72523     -1.93093      8.20457        -0.005882     -0.000286     -0.004378
      0.75792     -1.92843     11.42120        -0.007659      0.001249     -0.007158
      0.86416     -5.00349      8.29572        -0.009560     -0.001337      0.018050
      2.05678      0.25537      3.40292        -0.033280      0.013485     -0.007564
      4.91256      1.88269      6.47606        -0.007995     -0.001156     -0.006598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64550139 eV

  ML energy  without entropy=     -320.64550139  ML energy(sigma->0) =     -320.64550139

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.94831654 E(eV): -.32064550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1092  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71485   -13.18020   -14.66221     0.69498    -1.27512    -0.50837
  in kB     -27.31077   -26.24612   -29.19727     1.38393    -2.53918    -1.01234
  external pressure =      -27.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.58 kB
  Total+kin.   -27.311     -26.246     -29.197       1.384      -2.539      -1.012
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10336      0.25533      6.51268        -0.027602      0.002397      0.001434
      0.38913     -4.02269      4.78259         0.028898      0.038050      0.006200
      1.36967     -3.03509      4.72185         0.154245     -0.097667     -0.014675
      0.96132     -1.98656      4.81087         0.091525      0.003815     -0.020224
     -2.08096      3.75374      8.64323         0.042213     -0.067562      0.000908
      2.05386     -3.15118      5.58094         0.026857     -0.046374      0.002611
     -5.04507     -1.68677      9.73446        -0.004495      0.000683      0.003333
     -4.22636     -3.35476      7.84141        -0.008752      0.002829      0.003797
     -3.35317     -0.84642      7.87124        -0.005921      0.001555      0.000106
     -1.77706      0.13744      9.79227        -0.010008      0.006588     -0.001853
     -1.75620      1.37046      2.44112        -0.016729     -0.000401      0.015638
     -1.74134      1.14840      7.36137        -0.001090     -0.001313     -0.005807
     -0.94318      1.81339      4.90182         0.024157     -0.006245      0.000807
     -0.81373      3.52017      6.92931        -0.010904     -0.001511      0.006514
     -0.74950     -1.32697      7.78572        -0.002851      0.003119      0.005251
     -0.53014     -1.03751     11.88548        -0.003805      0.004229     -0.006547
     -4.40430      2.06662      9.67134        -0.037496      0.124272      0.012261
      0.70783     -3.49658      7.68532        -0.013007     -0.003479      0.008119
      0.83323      5.58092      6.67615        -0.001724     -0.006557     -0.002588
      0.78817      1.14438      2.93535         0.000302      0.016852     -0.030231
      0.89391     -1.84732      9.81433         0.005727      0.005747     -0.002856
      0.88136      1.45462      6.85116         0.002358      0.010643      0.025517
      1.44254     -4.94460      9.80420         0.015893      0.002490      0.002608
      1.91705     -1.18400      7.46912        -0.003940     -0.003780     -0.008962
      1.82194     -0.36050      4.87104        -0.091103      0.004292     -0.004939
     -2.08208      1.07746     12.21188        -0.017543     -0.000928     -0.002281
     -5.86220     -1.31152      7.24089        -0.007665     -0.000258      0.002914
     -1.76997      5.90210      7.24797         0.005968      0.005735      0.008013
     -0.59213     -5.69524      8.21393        -0.005979     -0.009462      0.055666
      3.68196      0.90933      6.66532        -0.009283     -0.005272     -0.037750
      4.53900      3.40857      6.97229        -0.012439     -0.000486     -0.007975
     -4.62256     -1.81280      8.16692        -0.011537      0.004734      0.003268
     -1.88413     -0.24098      8.19973        -0.010609      0.002345     -0.002638
     -1.87634     -0.30047     11.36482        -0.012010      0.000911     -0.005526
     -0.68259      5.05197      6.40054        -0.008501      0.001064      0.003623
     -0.58755      1.94644      6.49302         0.006472     -0.006013      0.002006
     -0.54581      1.96617      3.33038        -0.005137      0.003006     -0.008069
      0.72522     -1.93093      8.20456        -0.005895     -0.000289     -0.004379
      0.75791     -1.92843     11.42119        -0.007676      0.001245     -0.007163
      0.86414     -5.00349      8.29574        -0.009585     -0.001341      0.018085
      2.05674      0.25539      3.40291        -0.033330      0.013507     -0.007598
      4.91255      1.88269      6.47605        -0.008000     -0.001169     -0.006617
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64596934 eV

  ML energy  without entropy=     -320.64596934  ML energy(sigma->0) =     -320.64596934

      MLFF:  cpu time      0.0102: real time      0.0161
     LOOP+:  cpu time      0.0102: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.95033906 E(eV): -.32064597E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1093  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71607   -13.18204   -14.66284     0.69288    -1.27485    -0.50820
  in kB     -27.31319   -26.24978   -29.19854     1.37974    -2.53864    -1.01200
  external pressure =      -27.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.59 kB
  Total+kin.   -27.313     -26.250     -29.199       1.380      -2.539      -1.012
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10332      0.25533      6.51269        -0.027641      0.002384      0.001445
      0.38923     -4.02256      4.78261         0.028983      0.038138      0.006194
      1.37020     -3.03542      4.72180         0.154476     -0.097845     -0.014670
      0.96258     -1.98651      4.81060         0.091644      0.003756     -0.020223
     -2.08038      3.75281      8.64325         0.042234     -0.067650      0.000920
      2.05423     -3.15182      5.58098         0.026888     -0.046463      0.002615
     -5.04509     -1.68677      9.73447        -0.004502      0.000630      0.003341
     -4.22639     -3.35475      7.84142        -0.008769      0.002836      0.003764
     -3.35318     -0.84642      7.87124        -0.005938      0.001560      0.000121
     -1.77709      0.13746      9.79227        -0.010014      0.006607     -0.001858
     -1.75624      1.37046      2.44116        -0.016756     -0.000417      0.015665
     -1.74134      1.14839      7.36136        -0.001090     -0.001330     -0.005834
     -0.94311      1.81338      4.90182         0.024170     -0.006197      0.000801
     -0.81376      3.52017      6.92933        -0.010914     -0.001520      0.006562
     -0.74951     -1.32696      7.78573        -0.002865      0.003109      0.005268
     -0.53014     -1.03750     11.88547        -0.003817      0.004230     -0.006557
     -4.40440      2.06694      9.67137        -0.037539      0.124582      0.012282
      0.70779     -3.49658      7.68534        -0.013012     -0.003482      0.008133
      0.83323      5.58091      6.67614        -0.001728     -0.006580     -0.002608
      0.78817      1.14442      2.93528         0.000301      0.016889     -0.030249
      0.89393     -1.84730      9.81432         0.005736      0.005750     -0.002856
      0.88136      1.45465      6.85123         0.002360      0.010662      0.025523
      1.44258     -4.94460      9.80421         0.015932      0.002492      0.002610
      1.91704     -1.18401      7.46909        -0.003942     -0.003764     -0.008938
      1.82170     -0.36049      4.87103        -0.091105      0.004261     -0.004974
     -2.08213      1.07746     12.21188        -0.017589     -0.000933     -0.002292
     -5.86222     -1.31152      7.24090        -0.007684     -0.000253      0.002926
     -1.76996      5.90211      7.24800         0.005974      0.005758      0.008003
     -0.59214     -5.69526      8.21407        -0.006000     -0.009456      0.055755
      3.68193      0.90932      6.66522        -0.009298     -0.005278     -0.037823
      4.53897      3.40857      6.97227        -0.012451     -0.000493     -0.007987
     -4.62258     -1.81279      8.16692        -0.011562      0.004732      0.003273
     -1.88415     -0.24098      8.19973        -0.010632      0.002347     -0.002640
     -1.87635     -0.30047     11.36481        -0.012038      0.000905     -0.005541
     -0.68261      5.05197      6.40055        -0.008523      0.001038      0.003644
     -0.58754      1.94643      6.49302         0.006466     -0.005997      0.001998
     -0.54581      1.96617      3.33037        -0.005162      0.003037     -0.008096
      0.72521     -1.93093      8.20456        -0.005908     -0.000291     -0.004381
      0.75790     -1.92843     11.42118        -0.007692      0.001242     -0.007169
      0.86413     -5.00349      8.29577        -0.009609     -0.001345      0.018120
      2.05669      0.25541      3.40290        -0.033380      0.013529     -0.007632
      4.91254      1.88268      6.47604        -0.008004     -0.001181     -0.006636
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64643779 eV

  ML energy  without entropy=     -320.64643779  ML energy(sigma->0) =     -320.64643779

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.95236066 E(eV): -.32064644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1094  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71728   -13.18389   -14.66348     0.69077    -1.27457    -0.50804
  in kB     -27.31562   -26.25345   -29.19980     1.37555    -2.53809    -1.01167
  external pressure =      -27.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.59 kB
  Total+kin.   -27.315     -26.253     -29.200       1.375      -2.538      -1.012
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10328      0.25534      6.51269        -0.027679      0.002371      0.001454
      0.38933     -4.02243      4.78264         0.029069      0.038226      0.006188
      1.37073     -3.03576      4.72175         0.154705     -0.098022     -0.014664
      0.96384     -1.98645      4.81032         0.091762      0.003697     -0.020221
     -2.07980      3.75188      8.64326         0.042254     -0.067737      0.000932
      2.05460     -3.15246      5.58102         0.026918     -0.046552      0.002619
     -5.04510     -1.68677      9.73447        -0.004509      0.000578      0.003349
     -4.22641     -3.35474      7.84143        -0.008786      0.002843      0.003732
     -3.35320     -0.84641      7.87124        -0.005955      0.001565      0.000136
     -1.77711      0.13747      9.79226        -0.010019      0.006625     -0.001862
     -1.75629      1.37046      2.44120        -0.016784     -0.000434      0.015692
     -1.74135      1.14839      7.36134        -0.001090     -0.001346     -0.005861
     -0.94305      1.81336      4.90183         0.024181     -0.006148      0.000795
     -0.81379      3.52017      6.92935        -0.010924     -0.001528      0.006611
     -0.74952     -1.32696      7.78575        -0.002880      0.003099      0.005285
     -0.53015     -1.03749     11.88545        -0.003828      0.004231     -0.006567
     -4.40450      2.06726      9.67140        -0.037580      0.124892      0.012302
      0.70776     -3.49659      7.68536        -0.013016     -0.003485      0.008146
      0.83322      5.58089      6.67614        -0.001731     -0.006602     -0.002628
      0.78817      1.14447      2.93520         0.000300      0.016926     -0.030267
      0.89394     -1.84729      9.81431         0.005746      0.005754     -0.002857
      0.88137      1.45468      6.85129         0.002362      0.010681      0.025530
      1.44263     -4.94459      9.80422         0.015972      0.002494      0.002611
      1.91703     -1.18402      7.46907        -0.003943     -0.003748     -0.008913
      1.82146     -0.36048      4.87102        -0.091104      0.004230     -0.005010
     -2.08217      1.07746     12.21187        -0.017634     -0.000938     -0.002304
     -5.86224     -1.31152      7.24091        -0.007704     -0.000249      0.002939
     -1.76994      5.90213      7.24802         0.005980      0.005781      0.007992
     -0.59216     -5.69529      8.21422        -0.006022     -0.009449      0.055842
      3.68191      0.90930      6.66513        -0.009313     -0.005284     -0.037895
      4.53894      3.40857      6.97225        -0.012463     -0.000499     -0.007998
     -4.62259     -1.81278      8.16693        -0.011587      0.004730      0.003277
     -1.88416     -0.24097      8.19973        -0.010656      0.002348     -0.002643
     -1.87637     -0.30047     11.36480        -0.012067      0.000899     -0.005555
     -0.68262      5.05197      6.40055        -0.008544      0.001012      0.003665
     -0.58753      1.94642      6.49303         0.006460     -0.005981      0.001991
     -0.54582      1.96618      3.33036        -0.005187      0.003067     -0.008123
      0.72521     -1.93093      8.20455        -0.005920     -0.000294     -0.004382
      0.75789     -1.92842     11.42117        -0.007708      0.001238     -0.007175
      0.86411     -5.00349      8.29580        -0.009634     -0.001350      0.018155
      2.05664      0.25543      3.40289        -0.033430      0.013551     -0.007665
      4.91253      1.88268      6.47603        -0.008009     -0.001194     -0.006655
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64690672 eV

  ML energy  without entropy=     -320.64690672  ML energy(sigma->0) =     -320.64690672

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.95438126 E(eV): -.32064691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1095  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71850   -13.18574   -14.66411     0.68867    -1.27429    -0.50787
  in kB     -27.31804   -26.25713   -29.20106     1.37136    -2.53754    -1.01135
  external pressure =      -27.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.59 kB
  Total+kin.   -27.318     -26.257     -29.201       1.371      -2.538      -1.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10324      0.25534      6.51269        -0.027717      0.002358      0.001464
      0.38943     -4.02230      4.78266         0.029156      0.038313      0.006182
      1.37126     -3.03609      4.72170         0.154933     -0.098198     -0.014658
      0.96510     -1.98640      4.81004         0.091876      0.003640     -0.020218
     -2.07922      3.75095      8.64327         0.042273     -0.067823      0.000945
      2.05497     -3.15310      5.58105         0.026947     -0.046639      0.002624
     -5.04511     -1.68677      9.73448        -0.004516      0.000525      0.003357
     -4.22643     -3.35473      7.84144        -0.008803      0.002849      0.003700
     -3.35321     -0.84641      7.87124        -0.005972      0.001571      0.000151
     -1.77714      0.13749      9.79226        -0.010025      0.006644     -0.001867
     -1.75633      1.37046      2.44124        -0.016811     -0.000450      0.015719
     -1.74135      1.14838      7.36133        -0.001090     -0.001362     -0.005888
     -0.94299      1.81334      4.90183         0.024193     -0.006099      0.000789
     -0.81382      3.52016      6.92936        -0.010933     -0.001536      0.006658
     -0.74953     -1.32695      7.78576        -0.002895      0.003089      0.005302
     -0.53016     -1.03748     11.88543        -0.003840      0.004232     -0.006577
     -4.40459      2.06758      9.67143        -0.037621      0.125202      0.012322
      0.70772     -3.49660      7.68538        -0.013021     -0.003489      0.008160
      0.83322      5.58087      6.67613        -0.001734     -0.006624     -0.002648
      0.78817      1.14451      2.93512         0.000299      0.016962     -0.030284
      0.89396     -1.84727      9.81430         0.005755      0.005758     -0.002857
      0.88137      1.45470      6.85136         0.002364      0.010700      0.025536
      1.44267     -4.94459      9.80422         0.016012      0.002497      0.002613
      1.91702     -1.18403      7.46905        -0.003945     -0.003732     -0.008889
      1.82123     -0.36046      4.87100        -0.091102      0.004197     -0.005046
     -2.08222      1.07746     12.21186        -0.017679     -0.000942     -0.002316
     -5.86226     -1.31152      7.24091        -0.007723     -0.000245      0.002951
     -1.76993      5.90214      7.24804         0.005985      0.005804      0.007981
     -0.59217     -5.69531      8.21436        -0.006044     -0.009442      0.055930
      3.68189      0.90929      6.66503        -0.009327     -0.005290     -0.037966
      4.53890      3.40857      6.97223        -0.012475     -0.000506     -0.008010
     -4.62261     -1.81278      8.16693        -0.011613      0.004728      0.003282
     -1.88418     -0.24097      8.19972        -0.010679      0.002350     -0.002645
     -1.87639     -0.30047     11.36479        -0.012095      0.000894     -0.005570
     -0.68263      5.05197      6.40056        -0.008566      0.000986      0.003685
     -0.58752      1.94641      6.49303         0.006454     -0.005965      0.001982
     -0.54583      1.96618      3.33034        -0.005212      0.003098     -0.008149
      0.72520     -1.93093      8.20454        -0.005933     -0.000296     -0.004383
      0.75788     -1.92842     11.42116        -0.007724      0.001234     -0.007180
      0.86410     -5.00350      8.29582        -0.009660     -0.001354      0.018190
      2.05659      0.25545      3.40287        -0.033479      0.013572     -0.007698
      4.91252      1.88268      6.47602        -0.008014     -0.001207     -0.006674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64737613 eV

  ML energy  without entropy=     -320.64737613  ML energy(sigma->0) =     -320.64737613

      MLFF:  cpu time      0.0103: real time      0.0221
     LOOP+:  cpu time      0.0103: real time      0.0221

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.95640094 E(eV): -.32064738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1096  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71971   -13.18758   -14.66473     0.68656    -1.27401    -0.50772
  in kB     -27.32045   -26.26081   -29.20230     1.36716    -2.53698    -1.01103
  external pressure =      -27.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.59 kB
  Total+kin.   -27.320     -26.261     -29.202       1.367      -2.537      -1.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10320      0.25535      6.51269        -0.027755      0.002344      0.001473
      0.38953     -4.02217      4.78268         0.029244      0.038399      0.006175
      1.37179     -3.03643      4.72165         0.155159     -0.098373     -0.014651
      0.96635     -1.98635      4.80976         0.091989      0.003582     -0.020214
     -2.07864      3.75002      8.64328         0.042292     -0.067908      0.000957
      2.05534     -3.15374      5.58109         0.026977     -0.046726      0.002628
     -5.04512     -1.68677      9.73449        -0.004523      0.000473      0.003365
     -4.22645     -3.35473      7.84145        -0.008820      0.002856      0.003667
     -3.35323     -0.84640      7.87124        -0.005989      0.001576      0.000166
     -1.77717      0.13751      9.79225        -0.010031      0.006662     -0.001871
     -1.75637      1.37045      2.44128        -0.016837     -0.000466      0.015746
     -1.74135      1.14838      7.36131        -0.001090     -0.001378     -0.005914
     -0.94293      1.81333      4.90183         0.024205     -0.006051      0.000782
     -0.81384      3.52016      6.92938        -0.010942     -0.001544      0.006706
     -0.74953     -1.32694      7.78577        -0.002909      0.003079      0.005318
     -0.53017     -1.03746     11.88542        -0.003852      0.004233     -0.006587
     -4.40469      2.06790      9.67146        -0.037661      0.125511      0.012342
      0.70769     -3.49661      7.68540        -0.013025     -0.003492      0.008173
      0.83321      5.58086      6.67612        -0.001737     -0.006645     -0.002667
      0.78817      1.14455      2.93504         0.000299      0.016999     -0.030302
      0.89397     -1.84726      9.81430         0.005765      0.005762     -0.002857
      0.88138      1.45473      6.85142         0.002365      0.010719      0.025543
      1.44271     -4.94458      9.80423         0.016051      0.002499      0.002615
      1.91701     -1.18404      7.46902        -0.003947     -0.003716     -0.008864
      1.82100     -0.36045      4.87099        -0.091098      0.004162     -0.005081
     -2.08226      1.07745     12.21186        -0.017725     -0.000947     -0.002328
     -5.86228     -1.31152      7.24092        -0.007742     -0.000241      0.002964
     -1.76991      5.90216      7.24806         0.005990      0.005827      0.007970
     -0.59219     -5.69534      8.21450        -0.006066     -0.009436      0.056016
      3.68186      0.90927      6.66493        -0.009342     -0.005296     -0.038038
      4.53887      3.40856      6.97221        -0.012487     -0.000513     -0.008022
     -4.62263     -1.81277      8.16694        -0.011638      0.004726      0.003287
     -1.88419     -0.24097      8.19972        -0.010703      0.002352     -0.002648
     -1.87641     -0.30047     11.36479        -0.012124      0.000888     -0.005584
     -0.68264      5.05197      6.40056        -0.008587      0.000960      0.003706
     -0.58751      1.94641      6.49303         0.006449     -0.005950      0.001973
     -0.54584      1.96619      3.33033        -0.005237      0.003128     -0.008176
      0.72519     -1.93094      8.20454        -0.005945     -0.000299     -0.004385
      0.75787     -1.92842     11.42115        -0.007740      0.001230     -0.007186
      0.86409     -5.00350      8.29585        -0.009685     -0.001358      0.018225
      2.05654      0.25547      3.40286        -0.033528      0.013592     -0.007731
      4.91251      1.88268      6.47601        -0.008019     -0.001220     -0.006693
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64784601 eV

  ML energy  without entropy=     -320.64784601  ML energy(sigma->0) =     -320.64784601

      MLFF:  cpu time      0.0110: real time      0.0131
     LOOP+:  cpu time      0.0110: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.95841965 E(eV): -.32064785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1097  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72092   -13.18944   -14.66535     0.68445    -1.27373    -0.50756
  in kB     -27.32286   -26.26450   -29.20353     1.36297    -2.53641    -1.01072
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.60 kB
  Total+kin.   -27.323     -26.264     -29.204       1.363      -2.536      -1.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10315      0.25535      6.51270        -0.027792      0.002330      0.001481
      0.38963     -4.02204      4.78270         0.029333      0.038484      0.006169
      1.37232     -3.03677      4.72160         0.155385     -0.098547     -0.014644
      0.96761     -1.98630      4.80948         0.092099      0.003524     -0.020209
     -2.07806      3.74909      8.64330         0.042310     -0.067991      0.000969
      2.05570     -3.15438      5.58112         0.027007     -0.046813      0.002632
     -5.04513     -1.68676      9.73450        -0.004531      0.000420      0.003373
     -4.22648     -3.35472      7.84146        -0.008837      0.002863      0.003635
     -3.35324     -0.84640      7.87124        -0.006005      0.001581      0.000180
     -1.77719      0.13752      9.79225        -0.010037      0.006681     -0.001876
     -1.75642      1.37045      2.44132        -0.016864     -0.000483      0.015773
     -1.74135      1.14838      7.36130        -0.001090     -0.001394     -0.005941
     -0.94287      1.81331      4.90183         0.024216     -0.006003      0.000776
     -0.81387      3.52016      6.92940        -0.010950     -0.001552      0.006753
     -0.74954     -1.32693      7.78579        -0.002924      0.003070      0.005335
     -0.53018     -1.03745     11.88540        -0.003863      0.004234     -0.006597
     -4.40479      2.06822      9.67149        -0.037701      0.125820      0.012361
      0.70766     -3.49662      7.68543        -0.013030     -0.003495      0.008187
      0.83321      5.58084      6.67612        -0.001740     -0.006667     -0.002687
      0.78817      1.14460      2.93496         0.000298      0.017035     -0.030318
      0.89399     -1.84724      9.81429         0.005774      0.005765     -0.002858
      0.88139      1.45476      6.85149         0.002367      0.010738      0.025550
      1.44275     -4.94457      9.80424         0.016090      0.002501      0.002617
      1.91700     -1.18405      7.46900        -0.003948     -0.003701     -0.008839
      1.82076     -0.36044      4.87098        -0.091092      0.004126     -0.005117
     -2.08231      1.07745     12.21185        -0.017770     -0.000951     -0.002340
     -5.86230     -1.31152      7.24093        -0.007762     -0.000236      0.002976
     -1.76990      5.90217      7.24808         0.005995      0.005850      0.007959
     -0.59221     -5.69536      8.21465        -0.006088     -0.009429      0.056101
      3.68184      0.90926      6.66483        -0.009357     -0.005301     -0.038109
      4.53884      3.40856      6.97219        -0.012499     -0.000520     -0.008033
     -4.62264     -1.81276      8.16694        -0.011664      0.004724      0.003292
     -1.88421     -0.24096      8.19972        -0.010727      0.002354     -0.002650
     -1.87642     -0.30047     11.36478        -0.012152      0.000883     -0.005599
     -0.68266      5.05197      6.40057        -0.008608      0.000934      0.003726
     -0.58750      1.94640      6.49303         0.006444     -0.005935      0.001964
     -0.54585      1.96619      3.33032        -0.005262      0.003159     -0.008202
      0.72518     -1.93094      8.20453        -0.005958     -0.000302     -0.004386
      0.75786     -1.92842     11.42113        -0.007756      0.001226     -0.007192
      0.86407     -5.00350      8.29588        -0.009710     -0.001362      0.018260
      2.05649      0.25549      3.40285        -0.033577      0.013612     -0.007763
      4.91249      1.88268      6.47600        -0.008024     -0.001233     -0.006712
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64831637 eV

  ML energy  without entropy=     -320.64831637  ML energy(sigma->0) =     -320.64831637

      MLFF:  cpu time      0.0100: real time      0.0182
     LOOP+:  cpu time      0.0100: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.96043744 E(eV): -.32064832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1098  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72213   -13.19130   -14.66597     0.68235    -1.27344    -0.50741
  in kB     -27.32527   -26.26821   -29.20476     1.35877    -2.53585    -1.01041
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.60 kB
  Total+kin.   -27.325     -26.268     -29.205       1.359      -2.536      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10311      0.25535      6.51270        -0.027830      0.002315      0.001489
      0.38973     -4.02190      4.78272         0.029422      0.038569      0.006162
      1.37285     -3.03710      4.72155         0.155609     -0.098718     -0.014635
      0.96887     -1.98625      4.80921         0.092208      0.003466     -0.020202
     -2.07748      3.74816      8.64331         0.042328     -0.068072      0.000982
      2.05607     -3.15501      5.58116         0.027036     -0.046898      0.002637
     -5.04514     -1.68676      9.73451        -0.004538      0.000368      0.003381
     -4.22650     -3.35471      7.84147        -0.008854      0.002869      0.003602
     -3.35326     -0.84640      7.87124        -0.006022      0.001586      0.000195
     -1.77722      0.13754      9.79224        -0.010043      0.006699     -0.001880
     -1.75646      1.37045      2.44136        -0.016891     -0.000499      0.015799
     -1.74136      1.14837      7.36128        -0.001090     -0.001410     -0.005967
     -0.94280      1.81330      4.90183         0.024227     -0.005954      0.000770
     -0.81390      3.52015      6.92941        -0.010958     -0.001560      0.006800
     -0.74955     -1.32692      7.78580        -0.002939      0.003060      0.005352
     -0.53019     -1.03744     11.88538        -0.003875      0.004235     -0.006607
     -4.40488      2.06854      9.67153        -0.037739      0.126129      0.012380
      0.70762     -3.49663      7.68545        -0.013034     -0.003499      0.008200
      0.83320      5.58082      6.67611        -0.001743     -0.006689     -0.002707
      0.78817      1.14464      2.93489         0.000297      0.017071     -0.030335
      0.89400     -1.84723      9.81428         0.005783      0.005769     -0.002858
      0.88139      1.45479      6.85156         0.002369      0.010756      0.025555
      1.44279     -4.94457      9.80424         0.016129      0.002503      0.002618
      1.91699     -1.18406      7.46898        -0.003950     -0.003685     -0.008814
      1.82053     -0.36043      4.87097        -0.091084      0.004089     -0.005153
     -2.08235      1.07745     12.21185        -0.017815     -0.000955     -0.002351
     -5.86232     -1.31152      7.24094        -0.007781     -0.000232      0.002989
     -1.76988      5.90219      7.24810         0.006000      0.005872      0.007948
     -0.59222     -5.69538      8.21479        -0.006110     -0.009422      0.056186
      3.68181      0.90925      6.66474        -0.009371     -0.005307     -0.038179
      4.53881      3.40856      6.97217        -0.012511     -0.000526     -0.008045
     -4.62266     -1.81276      8.16694        -0.011689      0.004722      0.003296
     -1.88423     -0.24096      8.19971        -0.010751      0.002356     -0.002652
     -1.87644     -0.30047     11.36477        -0.012181      0.000877     -0.005613
     -0.68267      5.05198      6.40057        -0.008629      0.000909      0.003746
     -0.58749      1.94639      6.49304         0.006439     -0.005921      0.001954
     -0.54585      1.96620      3.33031        -0.005287      0.003189     -0.008229
      0.72517     -1.93094      8.20452        -0.005971     -0.000304     -0.004387
      0.75785     -1.92842     11.42112        -0.007773      0.001222     -0.007197
      0.86406     -5.00350      8.29590        -0.009736     -0.001367      0.018295
      2.05644      0.25551      3.40284        -0.033625      0.013631     -0.007795
      4.91248      1.88267      6.47599        -0.008029     -0.001245     -0.006730
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64878719 eV

  ML energy  without entropy=     -320.64878719  ML energy(sigma->0) =     -320.64878719

      MLFF:  cpu time      0.0114: real time      0.0124
     LOOP+:  cpu time      0.0114: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.96245428 E(eV): -.32064879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1099  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72334   -13.19317   -14.66658     0.68024    -1.27316    -0.50726
  in kB     -27.32767   -26.27195   -29.20599     1.35458    -2.53528    -1.01012
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.60 kB
  Total+kin.   -27.328     -26.272     -29.206       1.355      -2.535      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10307      0.25536      6.51270        -0.027867      0.002301      0.001496
      0.38983     -4.02177      4.78274         0.029513      0.038653      0.006155
      1.37338     -3.03744      4.72150         0.155831     -0.098885     -0.014624
      0.97013     -1.98621      4.80893         0.092314      0.003408     -0.020194
     -2.07690      3.74724      8.64332         0.042346     -0.068152      0.000994
      2.05644     -3.15565      5.58120         0.027065     -0.046983      0.002641
     -5.04516     -1.68676      9.73452        -0.004545      0.000315      0.003389
     -4.22652     -3.35470      7.84148        -0.008871      0.002876      0.003570
     -3.35327     -0.84639      7.87124        -0.006039      0.001591      0.000210
     -1.77724      0.13756      9.79224        -0.010048      0.006718     -0.001884
     -1.75650      1.37045      2.44140        -0.016918     -0.000515      0.015826
     -1.74136      1.14837      7.36127        -0.001091     -0.001426     -0.005994
     -0.94274      1.81328      4.90184         0.024238     -0.005906      0.000763
     -0.81393      3.52015      6.92943        -0.010965     -0.001567      0.006846
     -0.74956     -1.32692      7.78581        -0.002954      0.003050      0.005369
     -0.53020     -1.03743     11.88536        -0.003886      0.004236     -0.006617
     -4.40498      2.06887      9.67156        -0.037777      0.126438      0.012399
      0.70759     -3.49664      7.68547        -0.013039     -0.003502      0.008213
      0.83320      5.58080      6.67610        -0.001747     -0.006710     -0.002727
      0.78817      1.14469      2.93481         0.000296      0.017107     -0.030351
      0.89401     -1.84721      9.81427         0.005793      0.005772     -0.002858
      0.88140      1.45481      6.85162         0.002371      0.010771      0.025560
      1.44283     -4.94456      9.80425         0.016168      0.002505      0.002620
      1.91698     -1.18407      7.46896        -0.003951     -0.003669     -0.008789
      1.82030     -0.36042      4.87095        -0.091074      0.004051     -0.005189
     -2.08240      1.07745     12.21184        -0.017860     -0.000959     -0.002363
     -5.86234     -1.31153      7.24094        -0.007801     -0.000227      0.003001
     -1.76987      5.90220      7.24812         0.006005      0.005894      0.007936
     -0.59224     -5.69541      8.21493        -0.006132     -0.009415      0.056270
      3.68179      0.90923      6.66464        -0.009386     -0.005313     -0.038249
      4.53878      3.40856      6.97215        -0.012522     -0.000533     -0.008057
     -4.62268     -1.81275      8.16695        -0.011715      0.004720      0.003301
     -1.88424     -0.24095      8.19971        -0.010774      0.002358     -0.002654
     -1.87646     -0.30046     11.36476        -0.012210      0.000872     -0.005627
     -0.68268      5.05198      6.40058        -0.008650      0.000883      0.003766
     -0.58748      1.94638      6.49304         0.006435     -0.005907      0.001944
     -0.54586      1.96620      3.33030        -0.005312      0.003219     -0.008255
      0.72516     -1.93094      8.20452        -0.005983     -0.000307     -0.004388
      0.75783     -1.92842     11.42111        -0.007789      0.001218     -0.007203
      0.86404     -5.00350      8.29593        -0.009762     -0.001371      0.018329
      2.05639      0.25553      3.40283        -0.033673      0.013650     -0.007826
      4.91247      1.88267      6.47598        -0.008034     -0.001258     -0.006749
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64925847 eV

  ML energy  without entropy=     -320.64925847  ML energy(sigma->0) =     -320.64925847

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.96447022 E(eV): -.32064926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1100  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72454   -13.19506   -14.66720     0.67813    -1.27288    -0.50711
  in kB     -27.33008   -26.27570   -29.20721     1.35039    -2.53472    -1.00983
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.60 kB
  Total+kin.   -27.330     -26.276     -29.207       1.350      -2.535      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10303      0.25536      6.51270        -0.027903      0.002285      0.001502
      0.38993     -4.02164      4.78276         0.029604      0.038736      0.006148
      1.37391     -3.03777      4.72145         0.156051     -0.099049     -0.014613
      0.97138     -1.98616      4.80866         0.092419      0.003349     -0.020185
     -2.07633      3.74631      8.64334         0.042363     -0.068230      0.001007
      2.05681     -3.15629      5.58123         0.027095     -0.047067      0.002646
     -5.04517     -1.68676      9.73453        -0.004552      0.000263      0.003397
     -4.22654     -3.35470      7.84149        -0.008888      0.002883      0.003537
     -3.35329     -0.84639      7.87124        -0.006056      0.001596      0.000225
     -1.77727      0.13758      9.79223        -0.010054      0.006737     -0.001888
     -1.75655      1.37045      2.44144        -0.016945     -0.000532      0.015852
     -1.74136      1.14837      7.36125        -0.001092     -0.001442     -0.006020
     -0.94268      1.81327      4.90184         0.024249     -0.005858      0.000757
     -0.81396      3.52014      6.92945        -0.010972     -0.001575      0.006892
     -0.74956     -1.32691      7.78583        -0.002968      0.003041      0.005386
     -0.53021     -1.03742     11.88535        -0.003898      0.004237     -0.006627
     -4.40508      2.06919      9.67159        -0.037814      0.126746      0.012417
      0.70756     -3.49665      7.68549        -0.013043     -0.003505      0.008227
      0.83319      5.58079      6.67609        -0.001750     -0.006731     -0.002747
      0.78817      1.14473      2.93473         0.000295      0.017142     -0.030367
      0.89403     -1.84720      9.81427         0.005802      0.005776     -0.002859
      0.88140      1.45484      6.85169         0.002373      0.010785      0.025565
      1.44287     -4.94455      9.80426         0.016207      0.002507      0.002622
      1.91697     -1.18408      7.46893        -0.003952     -0.003653     -0.008764
      1.82006     -0.36041      4.87094        -0.091062      0.004011     -0.005225
     -2.08244      1.07745     12.21183        -0.017905     -0.000963     -0.002375
     -5.86236     -1.31153      7.24095        -0.007820     -0.000223      0.003014
     -1.76985      5.90222      7.24814         0.006009      0.005916      0.007924
     -0.59225     -5.69543      8.21508        -0.006154     -0.009408      0.056353
      3.68177      0.90922      6.66454        -0.009400     -0.005318     -0.038318
      4.53874      3.40856      6.97213        -0.012534     -0.000540     -0.008068
     -4.62270     -1.81274      8.16695        -0.011740      0.004718      0.003305
     -1.88426     -0.24095      8.19970        -0.010798      0.002360     -0.002656
     -1.87648     -0.30046     11.36475        -0.012238      0.000867     -0.005641
     -0.68269      5.05198      6.40059        -0.008671      0.000858      0.003786
     -0.58747      1.94637      6.49304         0.006430     -0.005893      0.001934
     -0.54587      1.96620      3.33028        -0.005336      0.003249     -0.008282
      0.72515     -1.93094      8.20451        -0.005996     -0.000309     -0.004389
      0.75782     -1.92841     11.42110        -0.007805      0.001214     -0.007208
      0.86403     -5.00351      8.29596        -0.009788     -0.001375      0.018364
      2.05634      0.25555      3.40282        -0.033721      0.013668     -0.007857
      4.91246      1.88267      6.47597        -0.008039     -0.001271     -0.006768
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.64973021 eV

  ML energy  without entropy=     -320.64973021  ML energy(sigma->0) =     -320.64973021

      MLFF:  cpu time      0.0110: real time      0.0127
     LOOP+:  cpu time      0.0110: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.96648522 E(eV): -.32064973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1101  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72575   -13.19696   -14.66781     0.67603    -1.27260    -0.50697
  in kB     -27.33247   -26.27949   -29.20842     1.34620    -2.53417    -1.00954
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.61 kB
  Total+kin.   -27.332     -26.279     -29.208       1.346      -2.534      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10298      0.25536      6.51270        -0.027939      0.002270      0.001508
      0.39003     -4.02151      4.78278         0.029697      0.038819      0.006141
      1.37444     -3.03811      4.72140         0.156270     -0.099211     -0.014599
      0.97264     -1.98611      4.80838         0.092522      0.003290     -0.020176
     -2.07575      3.74538      8.64335         0.042379     -0.068307      0.001020
      2.05718     -3.15693      5.58127         0.027124     -0.047150      0.002650
     -5.04518     -1.68676      9.73453        -0.004560      0.000211      0.003405
     -4.22657     -3.35469      7.84150        -0.008905      0.002889      0.003504
     -3.35330     -0.84638      7.87124        -0.006073      0.001601      0.000240
     -1.77729      0.13759      9.79223        -0.010060      0.006755     -0.001893
     -1.75659      1.37045      2.44148        -0.016971     -0.000548      0.015878
     -1.74136      1.14836      7.36124        -0.001092     -0.001457     -0.006047
     -0.94262      1.81325      4.90184         0.024260     -0.005810      0.000751
     -0.81398      3.52014      6.92947        -0.010978     -0.001583      0.006937
     -0.74957     -1.32690      7.78584        -0.002983      0.003031      0.005403
     -0.53022     -1.03741     11.88533        -0.003910      0.004238     -0.006637
     -4.40517      2.06951      9.67162        -0.037850      0.127054      0.012435
      0.70752     -3.49666      7.68551        -0.013048     -0.003508      0.008240
      0.83319      5.58077      6.67609        -0.001753     -0.006752     -0.002767
      0.78817      1.14477      2.93465         0.000294      0.017177     -0.030382
      0.89404     -1.84718      9.81426         0.005811      0.005779     -0.002859
      0.88141      1.45487      6.85175         0.002375      0.010796      0.025568
      1.44291     -4.94455      9.80426         0.016245      0.002508      0.002623
      1.91696     -1.18409      7.46891        -0.003954     -0.003637     -0.008739
      1.81983     -0.36040      4.87093        -0.091048      0.003970     -0.005261
     -2.08249      1.07744     12.21183        -0.017950     -0.000967     -0.002387
     -5.86238     -1.31153      7.24096        -0.007840     -0.000219      0.003026
     -1.76984      5.90223      7.24816         0.006013      0.005938      0.007912
     -0.59227     -5.69546      8.21522        -0.006176     -0.009401      0.056436
      3.68174      0.90921      6.66444        -0.009415     -0.005324     -0.038388
      4.53871      3.40856      6.97211        -0.012546     -0.000547     -0.008080
     -4.62271     -1.81274      8.16696        -0.011766      0.004716      0.003310
     -1.88427     -0.24095      8.19970        -0.010822      0.002362     -0.002659
     -1.87649     -0.30046     11.36475        -0.012267      0.000862     -0.005655
     -0.68271      5.05198      6.40059        -0.008692      0.000832      0.003805
     -0.58746      1.94636      6.49305         0.006426     -0.005880      0.001923
     -0.54588      1.96621      3.33027        -0.005361      0.003279     -0.008308
      0.72515     -1.93094      8.20450        -0.006009     -0.000312     -0.004391
      0.75781     -1.92841     11.42109        -0.007822      0.001210     -0.007214
      0.86401     -5.00351      8.29598        -0.009814     -0.001380      0.018398
      2.05629      0.25557      3.40281        -0.033768      0.013686     -0.007887
      4.91245      1.88267      6.47596        -0.008045     -0.001284     -0.006787
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65020240 eV

  ML energy  without entropy=     -320.65020240  ML energy(sigma->0) =     -320.65020240

      MLFF:  cpu time      0.0121: real time      0.0124
     LOOP+:  cpu time      0.0121: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.96849936 E(eV): -.32065020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1102  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72695   -13.19887   -14.66841     0.67393    -1.27232    -0.50683
  in kB     -27.33487   -26.28329   -29.20963     1.34201    -2.53362    -1.00926
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.61 kB
  Total+kin.   -27.335     -26.283     -29.210       1.342      -2.534      -1.009
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10294      0.25537      6.51271        -0.027975      0.002253      0.001513
      0.39013     -4.02138      4.78280         0.029790      0.038901      0.006134
      1.37497     -3.03845      4.72135         0.156487     -0.099369     -0.014585
      0.97389     -1.98607      4.80811         0.092623      0.003231     -0.020166
     -2.07517      3.74445      8.64336         0.042394     -0.068382      0.001033
      2.05755     -3.15757      5.58130         0.027153     -0.047232      0.002655
     -5.04519     -1.68676      9.73454        -0.004567      0.000159      0.003412
     -4.22659     -3.35468      7.84151        -0.008922      0.002896      0.003471
     -3.35332     -0.84638      7.87124        -0.006090      0.001606      0.000254
     -1.77732      0.13761      9.79222        -0.010066      0.006774     -0.001897
     -1.75663      1.37045      2.44152        -0.016998     -0.000564      0.015904
     -1.74137      1.14836      7.36122        -0.001093     -0.001473     -0.006073
     -0.94256      1.81324      4.90184         0.024270     -0.005762      0.000744
     -0.81401      3.52014      6.92948        -0.010984     -0.001591      0.006982
     -0.74958     -1.32689      7.78586        -0.002998      0.003021      0.005420
     -0.53023     -1.03740     11.88531        -0.003922      0.004239     -0.006647
     -4.40527      2.06983      9.67165        -0.037885      0.127362      0.012452
      0.70749     -3.49667      7.68553        -0.013052     -0.003511      0.008253
      0.83319      5.58075      6.67608        -0.001756     -0.006773     -0.002786
      0.78817      1.14482      2.93458         0.000293      0.017212     -0.030397
      0.89406     -1.84717      9.81425         0.005820      0.005782     -0.002859
      0.88142      1.45490      6.85182         0.002377      0.010806      0.025570
      1.44296     -4.94454      9.80427         0.016284      0.002510      0.002625
      1.91695     -1.18410      7.46889        -0.003955     -0.003621     -0.008713
      1.81960     -0.36039      4.87091        -0.091032      0.003928     -0.005297
     -2.08253      1.07744     12.21182        -0.017994     -0.000971     -0.002399
     -5.86240     -1.31153      7.24097        -0.007859     -0.000214      0.003038
     -1.76982      5.90225      7.24818         0.006017      0.005960      0.007900
     -0.59228     -5.69548      8.21536        -0.006198     -0.009393      0.056518
      3.68172      0.90919      6.66435        -0.009429     -0.005329     -0.038456
      4.53868      3.40856      6.97209        -0.012558     -0.000553     -0.008091
     -4.62273     -1.81273      8.16696        -0.011791      0.004715      0.003314
     -1.88429     -0.24094      8.19970        -0.010846      0.002364     -0.002661
     -1.87651     -0.30046     11.36474        -0.012295      0.000857     -0.005669
     -0.68272      5.05198      6.40060        -0.008713      0.000807      0.003825
     -0.58745      1.94635      6.49305         0.006422     -0.005866      0.001912
     -0.54588      1.96621      3.33026        -0.005386      0.003309     -0.008334
      0.72514     -1.93094      8.20450        -0.006021     -0.000314     -0.004392
      0.75780     -1.92841     11.42108        -0.007838      0.001206     -0.007220
      0.86400     -5.00351      8.29601        -0.009840     -0.001384      0.018432
      2.05625      0.25559      3.40280        -0.033815      0.013703     -0.007917
      4.91244      1.88267      6.47595        -0.008050     -0.001297     -0.006806
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65067504 eV

  ML energy  without entropy=     -320.65067504  ML energy(sigma->0) =     -320.65067504

      MLFF:  cpu time      0.0104: real time      0.0159
     LOOP+:  cpu time      0.0104: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.97051259 E(eV): -.32065068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1103  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72815   -13.20080   -14.66902     0.67183    -1.27205    -0.50669
  in kB     -27.33726   -26.28713   -29.21084     1.33783    -2.53307    -1.00899
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.61 kB
  Total+kin.   -27.337     -26.287     -29.211       1.338      -2.533      -1.009
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10290      0.25537      6.51271        -0.028010      0.002237      0.001518
      0.39023     -4.02125      4.78283         0.029884      0.038983      0.006127
      1.37550     -3.03878      4.72130         0.156702     -0.099524     -0.014569
      0.97515     -1.98602      4.80784         0.092723      0.003171     -0.020155
     -2.07460      3.74353      8.64338         0.042410     -0.068455      0.001046
      2.05791     -3.15821      5.58134         0.027181     -0.047314      0.002660
     -5.04520     -1.68676      9.73455        -0.004575      0.000107      0.003420
     -4.22661     -3.35467      7.84152        -0.008939      0.002902      0.003439
     -3.35333     -0.84638      7.87124        -0.006107      0.001611      0.000269
     -1.77735      0.13763      9.79222        -0.010072      0.006793     -0.001901
     -1.75668      1.37045      2.44156        -0.017025     -0.000580      0.015930
     -1.74137      1.14836      7.36121        -0.001094     -0.001488     -0.006099
     -0.94249      1.81322      4.90184         0.024281     -0.005714      0.000738
     -0.81404      3.52013      6.92950        -0.010989     -0.001599      0.007026
     -0.74959     -1.32688      7.78587        -0.003013      0.003011      0.005437
     -0.53024     -1.03739     11.88530        -0.003933      0.004240     -0.006657
     -4.40537      2.07016      9.67168        -0.037920      0.127669      0.012470
      0.70746     -3.49667      7.68555        -0.013057     -0.003515      0.008266
      0.83318      5.58074      6.67607        -0.001759     -0.006794     -0.002806
      0.78818      1.14486      2.93450         0.000292      0.017247     -0.030412
      0.89407     -1.84715      9.81425         0.005830      0.005786     -0.002860
      0.88142      1.45492      6.85188         0.002379      0.010814      0.025572
      1.44300     -4.94453      9.80428         0.016322      0.002512      0.002626
      1.91694     -1.18411      7.46887        -0.003956     -0.003605     -0.008687
      1.81937     -0.36038      4.87090        -0.091014      0.003885     -0.005333
     -2.08258      1.07744     12.21182        -0.018039     -0.000974     -0.002411
     -5.86242     -1.31153      7.24097        -0.007879     -0.000210      0.003051
     -1.76981      5.90226      7.24820         0.006021      0.005982      0.007888
     -0.59230     -5.69550      8.21551        -0.006220     -0.009386      0.056599
      3.68170      0.90918      6.66425        -0.009444     -0.005335     -0.038524
      4.53865      3.40856      6.97207        -0.012569     -0.000560     -0.008103
     -4.62275     -1.81272      8.16697        -0.011817      0.004713      0.003319
     -1.88430     -0.24094      8.19969        -0.010870      0.002366     -0.002662
     -1.87653     -0.30046     11.36473        -0.012324      0.000852     -0.005683
     -0.68273      5.05198      6.40060        -0.008734      0.000782      0.003844
     -0.58744      1.94635      6.49305         0.006418     -0.005852      0.001902
     -0.54589      1.96622      3.33025        -0.005411      0.003339     -0.008361
      0.72513     -1.93094      8.20449        -0.006034     -0.000317     -0.004393
      0.75779     -1.92841     11.42107        -0.007854      0.001202     -0.007225
      0.86399     -5.00351      8.29604        -0.009866     -0.001389      0.018466
      2.05620      0.25561      3.40278        -0.033862      0.013719     -0.007946
      4.91242      1.88267      6.47594        -0.008056     -0.001310     -0.006825
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65114812 eV

  ML energy  without entropy=     -320.65114812  ML energy(sigma->0) =     -320.65114812

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.97252497 E(eV): -.32065115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1104  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72935   -13.20274   -14.66963     0.66973    -1.27178    -0.50655
  in kB     -27.33965   -26.29099   -29.21205     1.33365    -2.53253    -1.00872
  external pressure =      -27.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.61 kB
  Total+kin.   -27.340     -26.291     -29.212       1.334      -2.533      -1.009
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10286      0.25537      6.51271        -0.028045      0.002220      0.001522
      0.39033     -4.02112      4.78285         0.029979      0.039064      0.006120
      1.37603     -3.03912      4.72125         0.156915     -0.099677     -0.014552
      0.97640     -1.98598      4.80756         0.092820      0.003111     -0.020143
     -2.07403      3.74260      8.64339         0.042424     -0.068527      0.001059
      2.05828     -3.15885      5.58138         0.027210     -0.047394      0.002665
     -5.04521     -1.68676      9.73456        -0.004582      0.000055      0.003427
     -4.22663     -3.35467      7.84153        -0.008957      0.002909      0.003406
     -3.35335     -0.84637      7.87124        -0.006124      0.001616      0.000284
     -1.77737      0.13764      9.79221        -0.010077      0.006812     -0.001905
     -1.75672      1.37044      2.44160        -0.017052     -0.000597      0.015956
     -1.74137      1.14835      7.36119        -0.001096     -0.001504     -0.006125
     -0.94243      1.81321      4.90185         0.024291     -0.005666      0.000731
     -0.81407      3.52013      6.92952        -0.010994     -0.001608      0.007070
     -0.74959     -1.32688      7.78588        -0.003028      0.003002      0.005454
     -0.53025     -1.03738     11.88528        -0.003945      0.004241     -0.006667
     -4.40546      2.07048      9.67172        -0.037953      0.127976      0.012486
      0.70743     -3.49668      7.68557        -0.013061     -0.003518      0.008279
      0.83318      5.58072      6.67607        -0.001763     -0.006815     -0.002826
      0.78818      1.14490      2.93442         0.000292      0.017281     -0.030427
      0.89409     -1.84714      9.81424         0.005839      0.005789     -0.002860
      0.88143      1.45495      6.85195         0.002381      0.010821      0.025573
      1.44304     -4.94453      9.80428         0.016360      0.002513      0.002628
      1.91693     -1.18412      7.46884        -0.003957     -0.003590     -0.008661
      1.81914     -0.36037      4.87089        -0.090994      0.003840     -0.005369
     -2.08263      1.07744     12.21181        -0.018083     -0.000978     -0.002423
     -5.86244     -1.31153      7.24098        -0.007898     -0.000205      0.003063
     -1.76979      5.90228      7.24822         0.006025      0.006003      0.007875
     -0.59232     -5.69553      8.21565        -0.006242     -0.009379      0.056679
      3.68167      0.90917      6.66415        -0.009458     -0.005340     -0.038592
      4.53862      3.40855      6.97204        -0.012581     -0.000567     -0.008114
     -4.62276     -1.81271      8.16697        -0.011843      0.004711      0.003323
     -1.88432     -0.24094      8.19969        -0.010895      0.002368     -0.002664
     -1.87655     -0.30046     11.36472        -0.012353      0.000847     -0.005697
     -0.68274      5.05198      6.40061        -0.008754      0.000757      0.003864
     -0.58744      1.94634      6.49305         0.006414     -0.005839      0.001891
     -0.54590      1.96622      3.33024        -0.005435      0.003369     -0.008387
      0.72512     -1.93094      8.20448        -0.006046     -0.000320     -0.004394
      0.75778     -1.92841     11.42106        -0.007871      0.001198     -0.007231
      0.86397     -5.00351      8.29606        -0.009893     -0.001393      0.018500
      2.05615      0.25563      3.40277        -0.033908      0.013735     -0.007975
      4.91241      1.88266      6.47593        -0.008061     -0.001323     -0.006843
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65162164 eV

  ML energy  without entropy=     -320.65162164  ML energy(sigma->0) =     -320.65162164

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.97453647 E(eV): -.32065162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1105  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73058   -13.20469   -14.67025     0.66764    -1.27151    -0.50640
  in kB     -27.34209   -26.29488   -29.21328     1.32949    -2.53200    -1.00841
  external pressure =      -27.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.62 kB
  Total+kin.   -27.342     -26.295     -29.213       1.329      -2.532      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10282      0.25538      6.51271        -0.028079      0.002202      0.001525
      0.39043     -4.02099      4.78287         0.030075      0.039144      0.006113
      1.37655     -3.03945      4.72120         0.157127     -0.099828     -0.014533
      0.97766     -1.98594      4.80729         0.092916      0.003051     -0.020131
     -2.07345      3.74168      8.64341         0.042438     -0.068597      0.001073
      2.05865     -3.15949      5.58141         0.027239     -0.047474      0.002670
     -5.04522     -1.68676      9.73457        -0.004590      0.000003      0.003435
     -4.22666     -3.35466      7.84153        -0.008974      0.002915      0.003373
     -3.35337     -0.84637      7.87124        -0.006141      0.001621      0.000299
     -1.77740      0.13766      9.79221        -0.010083      0.006830     -0.001909
     -1.75676      1.37044      2.44164        -0.017078     -0.000613      0.015982
     -1.74138      1.14835      7.36118        -0.001097     -0.001519     -0.006151
     -0.94237      1.81319      4.90185         0.024301     -0.005619      0.000725
     -0.81410      3.52012      6.92954        -0.010998     -0.001616      0.007113
     -0.74960     -1.32687      7.78590        -0.003044      0.002992      0.005472
     -0.53026     -1.03737     11.88526        -0.003957      0.004242     -0.006677
     -4.40556      2.07080      9.67175        -0.037985      0.128283      0.012503
      0.70739     -3.49669      7.68559        -0.013065     -0.003521      0.008291
      0.83317      5.58070      6.67606        -0.001766     -0.006836     -0.002846
      0.78818      1.14495      2.93434         0.000291      0.017316     -0.030441
      0.89410     -1.84712      9.81423         0.005848      0.005792     -0.002860
      0.88143      1.45498      6.85201         0.002383      0.010826      0.025572
      1.44308     -4.94452      9.80429         0.016398      0.002515      0.002629
      1.91692     -1.18413      7.46882        -0.003958     -0.003574     -0.008635
      1.81891     -0.36036      4.87087        -0.090972      0.003794     -0.005405
     -2.08267      1.07743     12.21180        -0.018128     -0.000982     -0.002435
     -5.86246     -1.31153      7.24099        -0.007923     -0.000199      0.003079
     -1.76978      5.90229      7.24824         0.006028      0.006024      0.007862
     -0.59233     -5.69555      8.21579        -0.006264     -0.009371      0.056758
      3.68165      0.90915      6.66405        -0.009467     -0.005347     -0.038663
      4.53858      3.40855      6.97202        -0.012592     -0.000573     -0.008126
     -4.62278     -1.81271      8.16698        -0.011869      0.004709      0.003328
     -1.88434     -0.24093      8.19968        -0.010919      0.002371     -0.002666
     -1.87657     -0.30046     11.36471        -0.012382      0.000843     -0.005710
     -0.68276      5.05198      6.40061        -0.008775      0.000732      0.003883
     -0.58743      1.94633      6.49306         0.006410     -0.005826      0.001880
     -0.54591      1.96623      3.33022        -0.005460      0.003399     -0.008413
      0.72511     -1.93094      8.20448        -0.006059     -0.000322     -0.004395
      0.75777     -1.92841     11.42105        -0.007887      0.001195     -0.007236
      0.86396     -5.00352      8.29609        -0.009919     -0.001398      0.018534
      2.05610      0.25565      3.40276        -0.033954      0.013750     -0.008003
      4.91240      1.88266      6.47592        -0.008067     -0.001337     -0.006862
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65209561 eV

  ML energy  without entropy=     -320.65209561  ML energy(sigma->0) =     -320.65209561

      MLFF:  cpu time      0.0102: real time      0.0198
     LOOP+:  cpu time      0.0102: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.97654715 E(eV): -.32065210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1106  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73178   -13.20665   -14.67085     0.66554    -1.27124    -0.50627
  in kB     -27.34448   -26.29879   -29.21448     1.32531    -2.53147    -1.00815
  external pressure =      -27.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.62 kB
  Total+kin.   -27.344     -26.299     -29.214       1.325      -2.531      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10277      0.25538      6.51272        -0.028113      0.002184      0.001528
      0.39054     -4.02085      4.78289         0.030172      0.039224      0.006105
      1.37708     -3.03979      4.72115         0.157337     -0.099976     -0.014514
      0.97891     -1.98589      4.80702         0.093010      0.002991     -0.020118
     -2.07288      3.74075      8.64342         0.042452     -0.068665      0.001086
      2.05902     -3.16013      5.58145         0.027267     -0.047553      0.002675
     -5.04524     -1.68676      9.73458        -0.004597     -0.000048      0.003442
     -4.22668     -3.35465      7.84154        -0.008991      0.002922      0.003340
     -3.35338     -0.84636      7.87124        -0.006158      0.001626      0.000313
     -1.77742      0.13768      9.79220        -0.010089      0.006849     -0.001913
     -1.75681      1.37044      2.44169        -0.017105     -0.000629      0.016008
     -1.74138      1.14834      7.36116        -0.001098     -0.001534     -0.006177
     -0.94231      1.81318      4.90185         0.024311     -0.005571      0.000718
     -0.81412      3.52012      6.92956        -0.011002     -0.001624      0.007156
     -0.74961     -1.32686      7.78591        -0.003059      0.002982      0.005489
     -0.53027     -1.03736     11.88525        -0.003969      0.004243     -0.006687
     -4.40565      2.07113      9.67178        -0.038017      0.128590      0.012518
      0.70736     -3.49670      7.68561        -0.013070     -0.003524      0.008304
      0.83317      5.58068      6.67605        -0.001769     -0.006856     -0.002865
      0.78818      1.14499      2.93427         0.000290      0.017350     -0.030455
      0.89412     -1.84711      9.81422         0.005857      0.005795     -0.002860
      0.88144      1.45501      6.85208         0.002384      0.010829      0.025572
      1.44312     -4.94451      9.80430         0.016435      0.002516      0.002631
      1.91691     -1.18414      7.46880        -0.003959     -0.003558     -0.008609
      1.81868     -0.36035      4.87086        -0.090948      0.003747     -0.005441
     -2.08272      1.07743     12.21180        -0.018172     -0.000985     -0.002447
     -5.86248     -1.31153      7.24100        -0.007942     -0.000194      0.003091
     -1.76976      5.90231      7.24826         0.006032      0.006046      0.007849
     -0.59235     -5.69558      8.21594        -0.006286     -0.009364      0.056837
      3.68162      0.90914      6.66396        -0.009482     -0.005353     -0.038730
      4.53855      3.40855      6.97200        -0.012604     -0.000580     -0.008138
     -4.62280     -1.81270      8.16698        -0.011895      0.004707      0.003332
     -1.88435     -0.24093      8.19968        -0.010943      0.002373     -0.002668
     -1.87658     -0.30046     11.36470        -0.012410      0.000838     -0.005724
     -0.68277      5.05199      6.40062        -0.008796      0.000707      0.003902
     -0.58742      1.94632      6.49306         0.006406     -0.005812      0.001870
     -0.54591      1.96623      3.33021        -0.005484      0.003429     -0.008440
      0.72510     -1.93094      8.20447        -0.006072     -0.000325     -0.004396
      0.75775     -1.92840     11.42104        -0.007904      0.001191     -0.007242
      0.86394     -5.00352      8.29612        -0.009946     -0.001403      0.018567
      2.05605      0.25567      3.40275        -0.034000      0.013764     -0.008030
      4.91239      1.88266      6.47591        -0.008073     -0.001350     -0.006881
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65257000 eV

  ML energy  without entropy=     -320.65257000  ML energy(sigma->0) =     -320.65257000

      MLFF:  cpu time      0.0157: real time      0.0465
     LOOP+:  cpu time      0.0158: real time      0.0465

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.97855699 E(eV): -.32065257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1107  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73297   -13.20863   -14.67145     0.66344    -1.27098    -0.50614
  in kB     -27.34687   -26.30272   -29.21568     1.32113    -2.53093    -1.00790
  external pressure =      -27.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.62 kB
  Total+kin.   -27.347     -26.303     -29.216       1.321      -2.531      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10273      0.25538      6.51272        -0.028146      0.002165      0.001530
      0.39064     -4.02072      4.78291         0.030270      0.039304      0.006098
      1.37761     -3.04013      4.72111         0.157546     -0.100122     -0.014493
      0.98016     -1.98585      4.80675         0.093101      0.002930     -0.020103
     -2.07231      3.73983      8.64343         0.042465     -0.068732      0.001100
      2.05938     -3.16077      5.58148         0.027295     -0.047631      0.002680
     -5.04525     -1.68676      9.73459        -0.004605     -0.000100      0.003450
     -4.22670     -3.35465      7.84155        -0.009008      0.002929      0.003307
     -3.35340     -0.84636      7.87124        -0.006175      0.001632      0.000328
     -1.77745      0.13770      9.79220        -0.010095      0.006868     -0.001917
     -1.75685      1.37044      2.44173        -0.017131     -0.000645      0.016034
     -1.74138      1.14834      7.36114        -0.001100     -0.001549     -0.006203
     -0.94225      1.81316      4.90185         0.024320     -0.005524      0.000711
     -0.81415      3.52012      6.92957        -0.011005     -0.001633      0.007199
     -0.74962     -1.32685      7.78592        -0.003074      0.002973      0.005506
     -0.53028     -1.03735     11.88523        -0.003981      0.004244     -0.006697
     -4.40575      2.07145      9.67181        -0.038047      0.128896      0.012534
      0.70733     -3.49671      7.68564        -0.013075     -0.003527      0.008317
      0.83316      5.58067      6.67605        -0.001773     -0.006876     -0.002885
      0.78818      1.14503      2.93419         0.000289      0.017383     -0.030468
      0.89413     -1.84709      9.81422         0.005866      0.005799     -0.002861
      0.88145      1.45503      6.85214         0.002385      0.010831      0.025570
      1.44316     -4.94451      9.80430         0.016473      0.002518      0.002632
      1.91690     -1.18414      7.46878        -0.003960     -0.003543     -0.008583
      1.81845     -0.36034      4.87085        -0.090921      0.003699     -0.005478
     -2.08276      1.07743     12.21179        -0.018216     -0.000988     -0.002459
     -5.86250     -1.31153      7.24101        -0.007962     -0.000190      0.003104
     -1.76975      5.90232      7.24828         0.006035      0.006067      0.007836
     -0.59236     -5.69560      8.21608        -0.006309     -0.009356      0.056915
      3.68160      0.90913      6.66386        -0.009497     -0.005358     -0.038796
      4.53852      3.40855      6.97198        -0.012615     -0.000587     -0.008149
     -4.62281     -1.81269      8.16699        -0.011921      0.004705      0.003337
     -1.88437     -0.24093      8.19968        -0.010967      0.002375     -0.002670
     -1.87660     -0.30045     11.36470        -0.012439      0.000834     -0.005737
     -0.68278      5.05199      6.40062        -0.008816      0.000683      0.003921
     -0.58741      1.94631      6.49306         0.006403     -0.005799      0.001859
     -0.54592      1.96624      3.33020        -0.005509      0.003459     -0.008466
      0.72509     -1.93094      8.20447        -0.006084     -0.000327     -0.004398
      0.75774     -1.92840     11.42103        -0.007920      0.001187     -0.007247
      0.86393     -5.00352      8.29614        -0.009973     -0.001407      0.018601
      2.05600      0.25569      3.40274        -0.034046      0.013778     -0.008057
      4.91238      1.88266      6.47590        -0.008079     -0.001363     -0.006900
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65304482 eV

  ML energy  without entropy=     -320.65304482  ML energy(sigma->0) =     -320.65304482

      MLFF:  cpu time      0.0124: real time      0.0620
     LOOP+:  cpu time      0.0124: real time      0.0620

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.98056602 E(eV): -.32065304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1108  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73417   -13.21062   -14.67205     0.66134    -1.27071    -0.50602
  in kB     -27.34925   -26.30668   -29.21687     1.31695    -2.53040    -1.00765
  external pressure =      -27.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.62 kB
  Total+kin.   -27.349     -26.307     -29.217       1.317      -2.530      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10269      0.25539      6.51272        -0.028178      0.002145      0.001531
      0.39074     -4.02059      4.78293         0.030368      0.039383      0.006091
      1.37814     -3.04046      4.72106         0.157752     -0.100266     -0.014470
      0.98141     -1.98581      4.80648         0.093189      0.002870     -0.020088
     -2.07174      3.73890      8.64345         0.042477     -0.068796      0.001114
      2.05975     -3.16141      5.58152         0.027324     -0.047708      0.002685
     -5.04526     -1.68676      9.73460        -0.004612     -0.000152      0.003457
     -4.22673     -3.35464      7.84156        -0.009026      0.002935      0.003274
     -3.35341     -0.84636      7.87124        -0.006193      0.001637      0.000342
     -1.77747      0.13771      9.79219        -0.010100      0.006887     -0.001921
     -1.75689      1.37044      2.44177        -0.017157     -0.000660      0.016059
     -1.74138      1.14834      7.36113        -0.001101     -0.001564     -0.006229
     -0.94219      1.81315      4.90185         0.024330     -0.005476      0.000704
     -0.81418      3.52011      6.92959        -0.011007     -0.001641      0.007241
     -0.74962     -1.32685      7.78594        -0.003089      0.002963      0.005523
     -0.53029     -1.03734     11.88521        -0.003993      0.004244     -0.006708
     -4.40585      2.07178      9.67184        -0.038077      0.129202      0.012549
      0.70729     -3.49672      7.68566        -0.013079     -0.003530      0.008330
      0.83316      5.58065      6.67604        -0.001776     -0.006896     -0.002905
      0.78818      1.14508      2.93411         0.000289      0.017417     -0.030481
      0.89415     -1.84708      9.81421         0.005874      0.005802     -0.002861
      0.88145      1.45506      6.85221         0.002386      0.010831      0.025567
      1.44320     -4.94450      9.80431         0.016510      0.002519      0.002633
      1.91689     -1.18415      7.46876        -0.003961     -0.003527     -0.008557
      1.81822     -0.36033      4.87083        -0.090893      0.003651     -0.005514
     -2.08281      1.07743     12.21178        -0.018260     -0.000991     -0.002471
     -5.86252     -1.31153      7.24101        -0.007981     -0.000185      0.003116
     -1.76973      5.90234      7.24830         0.006038      0.006087      0.007823
     -0.59238     -5.69562      8.21622        -0.006331     -0.009349      0.056992
      3.68158      0.90911      6.66376        -0.009511     -0.005364     -0.038862
      4.53849      3.40855      6.97196        -0.012627     -0.000593     -0.008161
     -4.62283     -1.81269      8.16699        -0.011947      0.004704      0.003341
     -1.88438     -0.24092      8.19967        -0.010992      0.002378     -0.002671
     -1.87662     -0.30045     11.36469        -0.012468      0.000829     -0.005751
     -0.68279      5.05199      6.40063        -0.008836      0.000658      0.003940
     -0.58740      1.94630      6.49306         0.006399     -0.005786      0.001848
     -0.54593      1.96624      3.33019        -0.005533      0.003488     -0.008492
      0.72508     -1.93094      8.20446        -0.006097     -0.000330     -0.004399
      0.75773     -1.92840     11.42102        -0.007937      0.001183     -0.007253
      0.86391     -5.00352      8.29617        -0.010000     -0.001412      0.018634
      2.05595      0.25571      3.40273        -0.034091      0.013791     -0.008084
      4.91237      1.88266      6.47589        -0.008085     -0.001376     -0.006918
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65352006 eV

  ML energy  without entropy=     -320.65352006  ML energy(sigma->0) =     -320.65352006

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.98257423 E(eV): -.32065352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1109  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73537   -13.21241   -14.67260     0.65922    -1.27035    -0.50591
  in kB     -27.35164   -26.31025   -29.21797     1.31273    -2.52968    -1.00742
  external pressure =      -27.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.63 kB
  Total+kin.   -27.351     -26.310     -29.218       1.313      -2.530      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10265      0.25539      6.51272        -0.028210      0.002125      0.001531
      0.39084     -4.02046      4.78295         0.030468      0.039461      0.006084
      1.37867     -3.04080      4.72101         0.157962     -0.100453     -0.014469
      0.98266     -1.98577      4.80621         0.093276      0.002809     -0.020072
     -2.07117      3.73798      8.64346         0.042489     -0.068859      0.001129
      2.06012     -3.16205      5.58156         0.027352     -0.047784      0.002690
     -5.04527     -1.68676      9.73460        -0.004620     -0.000203      0.003464
     -4.22675     -3.35463      7.84157        -0.009043      0.002942      0.003240
     -3.35343     -0.84635      7.87124        -0.006210      0.001642      0.000357
     -1.77750      0.13773      9.79219        -0.010106      0.006906     -0.001925
     -1.75694      1.37044      2.44181        -0.017182     -0.000676      0.016084
     -1.74139      1.14833      7.36111        -0.001103     -0.001578     -0.006254
     -0.94213      1.81314      4.90186         0.024339     -0.005429      0.000697
     -0.81421      3.52011      6.92961        -0.011009     -0.001650      0.007282
     -0.74963     -1.32684      7.78595        -0.003104      0.002953      0.005540
     -0.53030     -1.03732     11.88520        -0.004004      0.004245     -0.006718
     -4.40594      2.07210      9.67187        -0.038105      0.129508      0.012564
      0.70726     -3.49673      7.68568        -0.013084     -0.003533      0.008342
      0.83315      5.58063      6.67603        -0.001779     -0.006917     -0.002925
      0.78818      1.14512      2.93404         0.000288      0.017450     -0.030494
      0.89416     -1.84707      9.81420         0.005883      0.005805     -0.002861
      0.88146      1.45509      6.85227         0.002382      0.010875      0.025585
      1.44325     -4.94450      9.80432         0.016547      0.002520      0.002634
      1.91688     -1.18416      7.46874        -0.003962     -0.003511     -0.008530
      1.81799     -0.36032      4.87082        -0.090862      0.003601     -0.005551
     -2.08286      1.07742     12.21178        -0.018304     -0.000994     -0.002483
     -5.86254     -1.31153      7.24102        -0.008001     -0.000181      0.003129
     -1.76971      5.90235      7.24832         0.006041      0.006108      0.007809
     -0.59239     -5.69565      8.21637        -0.006353     -0.009341      0.057068
      3.68155      0.90910      6.66366        -0.009526     -0.005369     -0.038928
      4.53846      3.40855      6.97194        -0.012638     -0.000600     -0.008172
     -4.62285     -1.81268      8.16700        -0.011974      0.004702      0.003346
     -1.88440     -0.24092      8.19967        -0.011016      0.002380     -0.002673
     -1.87664     -0.30045     11.36468        -0.012497      0.000825     -0.005764
     -0.68281      5.05199      6.40064        -0.008857      0.000633      0.003958
     -0.58739      1.94630      6.49307         0.006396     -0.005774      0.001837
     -0.54594      1.96625      3.33018        -0.005558      0.003518     -0.008519
      0.72508     -1.93094      8.20445        -0.006110     -0.000332     -0.004400
      0.75772     -1.92840     11.42101        -0.007954      0.001179     -0.007259
      0.86390     -5.00352      8.29620        -0.010027     -0.001417      0.018667
      2.05590      0.25573      3.40271        -0.034135      0.013804     -0.008110
      4.91235      1.88265      6.47588        -0.008091     -0.001389     -0.006937
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65399573 eV

  ML energy  without entropy=     -320.65399573  ML energy(sigma->0) =     -320.65399573

      MLFF:  cpu time      0.0099: real time      0.0332
     LOOP+:  cpu time      0.0099: real time      0.0332

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.98458165 E(eV): -.32065400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1110  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73657   -13.21442   -14.67319     0.65712    -1.27008    -0.50578
  in kB     -27.35403   -26.31425   -29.21915     1.30855    -2.52914    -1.00718
  external pressure =      -27.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.63 kB
  Total+kin.   -27.354     -26.314     -29.219       1.308      -2.529      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10261      0.25539      6.51273        -0.028242      0.002105      0.001531
      0.39094     -4.02033      4.78297         0.030567      0.039538      0.006077
      1.37920     -3.04113      4.72096         0.158166     -0.100590     -0.014443
      0.98391     -1.98574      4.80594         0.093361      0.002746     -0.020055
     -2.07060      3.73706      8.64348         0.042501     -0.068921      0.001142
      2.06048     -3.16269      5.58159         0.027379     -0.047859      0.002695
     -5.04528     -1.68676      9.73461        -0.004627     -0.000255      0.003471
     -4.22677     -3.35462      7.84158        -0.009061      0.002948      0.003207
     -3.35344     -0.84635      7.87125        -0.006227      0.001647      0.000372
     -1.77752      0.13775      9.79218        -0.010112      0.006925     -0.001929
     -1.75698      1.37043      2.44185        -0.017207     -0.000691      0.016109
     -1.74139      1.14833      7.36110        -0.001105     -0.001593     -0.006280
     -0.94206      1.81312      4.90186         0.024349     -0.005382      0.000691
     -0.81423      3.52010      6.92963        -0.011011     -0.001658      0.007323
     -0.74964     -1.32683      7.78597        -0.003120      0.002944      0.005558
     -0.53031     -1.03731     11.88518        -0.004016      0.004246     -0.006728
     -4.40604      2.07243      9.67190        -0.038133      0.129813      0.012578
      0.70723     -3.49674      7.68570        -0.013088     -0.003536      0.008355
      0.83315      5.58061      6.67602        -0.001782     -0.006936     -0.002944
      0.78818      1.14517      2.93396         0.000287      0.017483     -0.030506
      0.89418     -1.84705      9.81419         0.005892      0.005808     -0.002861
      0.88147      1.45512      6.85233         0.002383      0.010873      0.025582
      1.44329     -4.94449      9.80432         0.016584      0.002521      0.002636
      1.91687     -1.18417      7.46871        -0.003963     -0.003496     -0.008503
      1.81776     -0.36031      4.87080        -0.090829      0.003550     -0.005587
     -2.08290      1.07742     12.21177        -0.018348     -0.000997     -0.002495
     -5.86256     -1.31153      7.24103        -0.008020     -0.000176      0.003141
     -1.76970      5.90237      7.24834         0.006043      0.006128      0.007796
     -0.59241     -5.69567      8.21651        -0.006375     -0.009333      0.057144
      3.68153      0.90908      6.66356        -0.009540     -0.005374     -0.038993
      4.53842      3.40855      6.97192        -0.012650     -0.000607     -0.008184
     -4.62287     -1.81267      8.16700        -0.012000      0.004700      0.003351
     -1.88441     -0.24092      8.19967        -0.011041      0.002383     -0.002675
     -1.87665     -0.30045     11.36467        -0.012525      0.000821     -0.005777
     -0.68282      5.05199      6.40064        -0.008877      0.000609      0.003977
     -0.58738      1.94629      6.49307         0.006392     -0.005761      0.001825
     -0.54595      1.96625      3.33016        -0.005582      0.003547     -0.008545
      0.72507     -1.93094      8.20445        -0.006122     -0.000335     -0.004401
      0.75771     -1.92840     11.42100        -0.007971      0.001175     -0.007264
      0.86389     -5.00353      8.29622        -0.010055     -0.001422      0.018700
      2.05585      0.25575      3.40270        -0.034180      0.013815     -0.008135
      4.91234      1.88265      6.47587        -0.008097     -0.001402     -0.006956
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65447183 eV

  ML energy  without entropy=     -320.65447183  ML energy(sigma->0) =     -320.65447183

      MLFF:  cpu time      0.0097: real time      0.0313
     LOOP+:  cpu time      0.0097: real time      0.0313

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.98658829 E(eV): -.32065447E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1111  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73777   -13.21643   -14.67378     0.65503    -1.26981    -0.50567
  in kB     -27.35641   -26.31825   -29.22032     1.30437    -2.52860    -1.00695
  external pressure =      -27.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.63 kB
  Total+kin.   -27.356     -26.318     -29.220       1.304      -2.529      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10256      0.25540      6.51273        -0.028274      0.002084      0.001530
      0.39104     -4.02019      4.78299         0.030667      0.039613      0.006070
      1.37973     -3.04147      4.72091         0.158368     -0.100724     -0.014416
      0.98516     -1.98570      4.80567         0.093443      0.002682     -0.020037
     -2.07003      3.73613      8.64349         0.042512     -0.068981      0.001156
      2.06085     -3.16333      5.58163         0.027407     -0.047934      0.002700
     -5.04529     -1.68676      9.73462        -0.004635     -0.000306      0.003478
     -4.22679     -3.35462      7.84158        -0.009078      0.002955      0.003174
     -3.35346     -0.84634      7.87125        -0.006244      0.001652      0.000386
     -1.77755      0.13777      9.79218        -0.010118      0.006944     -0.001933
     -1.75702      1.37043      2.44189        -0.017231     -0.000706      0.016133
     -1.74139      1.14833      7.36108        -0.001107     -0.001608     -0.006305
     -0.94200      1.81311      4.90186         0.024358     -0.005335      0.000683
     -0.81426      3.52010      6.92965        -0.011012     -0.001667      0.007364
     -0.74965     -1.32682      7.78598        -0.003135      0.002934      0.005575
     -0.53032     -1.03730     11.88516        -0.004028      0.004247     -0.006738
     -4.40613      2.07275      9.67194        -0.038160      0.130117      0.012592
      0.70719     -3.49675      7.68572        -0.013093     -0.003539      0.008367
      0.83315      5.58060      6.67602        -0.001786     -0.006956     -0.002964
      0.78818      1.14521      2.93388         0.000287      0.017515     -0.030518
      0.89419     -1.84704      9.81419         0.005901      0.005810     -0.002861
      0.88147      1.45514      6.85240         0.002385      0.010870      0.025578
      1.44333     -4.94448      9.80433         0.016621      0.002522      0.002637
      1.91686     -1.18418      7.46869        -0.003963     -0.003480     -0.008476
      1.81753     -0.36030      4.87079        -0.090794      0.003498     -0.005623
     -2.08295      1.07742     12.21177        -0.018392     -0.001000     -0.002507
     -5.86258     -1.31153      7.24104        -0.008040     -0.000171      0.003153
     -1.76968      5.90238      7.24836         0.006046      0.006149      0.007782
     -0.59243     -5.69569      8.21666        -0.006397     -0.009326      0.057219
      3.68150      0.90907      6.66347        -0.009554     -0.005379     -0.039058
      4.53839      3.40854      6.97190        -0.012661     -0.000613     -0.008195
     -4.62288     -1.81267      8.16701        -0.012027      0.004699      0.003355
     -1.88443     -0.24091      8.19966        -0.011065      0.002385     -0.002676
     -1.87667     -0.30045     11.36466        -0.012554      0.000817     -0.005790
     -0.68283      5.05199      6.40065        -0.008897      0.000584      0.003995
     -0.58737      1.94628      6.49307         0.006388     -0.005748      0.001814
     -0.54595      1.96626      3.33015        -0.005606      0.003577     -0.008571
      0.72506     -1.93094      8.20444        -0.006135     -0.000337     -0.004402
      0.75770     -1.92840     11.42099        -0.007987      0.001171     -0.007270
      0.86387     -5.00353      8.29625        -0.010082     -0.001427      0.018733
      2.05581      0.25577      3.40269        -0.034224      0.013827     -0.008160
      4.91233      1.88265      6.47586        -0.008103     -0.001415     -0.006974
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65494835 eV

  ML energy  without entropy=     -320.65494835  ML energy(sigma->0) =     -320.65494835

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.98859417 E(eV): -.32065495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1112  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73895   -13.21844   -14.67437     0.65294    -1.26954    -0.50556
  in kB     -27.35876   -26.32226   -29.22149     1.30022    -2.52807    -1.00674
  external pressure =      -27.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.63 kB
  Total+kin.   -27.359     -26.322     -29.221       1.300      -2.528      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10252      0.25540      6.51273        -0.028305      0.002063      0.001529
      0.39115     -4.02006      4.78301         0.030768      0.039688      0.006062
      1.38026     -3.04181      4.72086         0.158568     -0.100859     -0.014389
      0.98641     -1.98566      4.80540         0.093527      0.002620     -0.020019
     -2.06946      3.73521      8.64351         0.042523     -0.069038      0.001169
      2.06122     -3.16397      5.58166         0.027434     -0.048007      0.002705
     -5.04531     -1.68676      9.73463        -0.004643     -0.000357      0.003485
     -4.22682     -3.35461      7.84159        -0.009095      0.002961      0.003140
     -3.35347     -0.84634      7.87125        -0.006262      0.001657      0.000401
     -1.77758      0.13778      9.79217        -0.010123      0.006963     -0.001937
     -1.75706      1.37043      2.44193        -0.017259     -0.000722      0.016158
     -1.74140      1.14832      7.36107        -0.001109     -0.001622     -0.006331
     -0.94194      1.81310      4.90186         0.024366     -0.005288      0.000676
     -0.81429      3.52009      6.92966        -0.011012     -0.001676      0.007404
     -0.74965     -1.32682      7.78599        -0.003150      0.002925      0.005592
     -0.53033     -1.03729     11.88515        -0.004040      0.004248     -0.006748
     -4.40623      2.07308      9.67197        -0.038186      0.130421      0.012605
      0.70716     -3.49675      7.68574        -0.013097     -0.003542      0.008379
      0.83314      5.58058      6.67601        -0.001789     -0.006976     -0.002984
      0.78818      1.14525      2.93381         0.000286      0.017548     -0.030530
      0.89421     -1.84702      9.81418         0.005909      0.005813     -0.002862
      0.88148      1.45517      6.85246         0.002386      0.010867      0.025574
      1.44337     -4.94448      9.80434         0.016657      0.002523      0.002638
      1.91685     -1.18419      7.46867        -0.003964     -0.003465     -0.008449
      1.81730     -0.36030      4.87078        -0.090757      0.003445     -0.005660
     -2.08299      1.07742     12.21176        -0.018435     -0.001003     -0.002519
     -5.86260     -1.31153      7.24104        -0.008059     -0.000167      0.003165
     -1.76967      5.90240      7.24838         0.006048      0.006169      0.007767
     -0.59244     -5.69572      8.21680        -0.006419     -0.009318      0.057293
      3.68148      0.90906      6.66337        -0.009568     -0.005384     -0.039122
      4.53836      3.40854      6.97188        -0.012672     -0.000620     -0.008207
     -4.62290     -1.81266      8.16701        -0.012053      0.004697      0.003360
     -1.88445     -0.24091      8.19966        -0.011090      0.002388     -0.002678
     -1.87669     -0.30045     11.36465        -0.012583      0.000813     -0.005803
     -0.68285      5.05199      6.40065        -0.008917      0.000560      0.004014
     -0.58736      1.94627      6.49308         0.006384     -0.005735      0.001803
     -0.54596      1.96626      3.33014        -0.005630      0.003606     -0.008597
      0.72505     -1.93094      8.20443        -0.006147     -0.000340     -0.004403
      0.75769     -1.92839     11.42098        -0.008004      0.001167     -0.007275
      0.86386     -5.00353      8.29628        -0.010110     -0.001431      0.018766
      2.05576      0.25579      3.40268        -0.034267      0.013837     -0.008184
      4.91232      1.88265      6.47585        -0.008109     -0.001429     -0.006993
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65542528 eV

  ML energy  without entropy=     -320.65542528  ML energy(sigma->0) =     -320.65542528

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.99059928 E(eV): -.32065543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1113  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74015   -13.22046   -14.67495     0.65084    -1.26927    -0.50545
  in kB     -27.36114   -26.32629   -29.22265     1.29604    -2.52753    -1.00651
  external pressure =      -27.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.64 kB
  Total+kin.   -27.361     -26.326     -29.223       1.296      -2.528      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10248      0.25540      6.51273        -0.028335      0.002041      0.001526
      0.39125     -4.01993      4.78303         0.030871      0.039763      0.006055
      1.38078     -3.04214      4.72082         0.158767     -0.100992     -0.014361
      0.98766     -1.98563      4.80513         0.093605      0.002557     -0.019999
     -2.06889      3.73429      8.64352         0.042533     -0.069095      0.001184
      2.06158     -3.16461      5.58170         0.027462     -0.048080      0.002711
     -5.04532     -1.68676      9.73464        -0.004651     -0.000408      0.003492
     -4.22684     -3.35460      7.84160        -0.009113      0.002968      0.003107
     -3.35349     -0.84633      7.87125        -0.006279      0.001662      0.000415
     -1.77760      0.13780      9.79217        -0.010129      0.006982     -0.001941
     -1.75711      1.37043      2.44197        -0.017284     -0.000737      0.016183
     -1.74140      1.14832      7.36105        -0.001111     -0.001637     -0.006356
     -0.94188      1.81308      4.90186         0.024375     -0.005242      0.000669
     -0.81432      3.52009      6.92968        -0.011012     -0.001684      0.007443
     -0.74966     -1.32681      7.78601        -0.003166      0.002915      0.005609
     -0.53034     -1.03728     11.88513        -0.004052      0.004249     -0.006758
     -4.40632      2.07340      9.67200        -0.038211      0.130724      0.012619
      0.70713     -3.49676      7.68576        -0.013102     -0.003545      0.008392
      0.83314      5.58056      6.67600        -0.001792     -0.006995     -0.003003
      0.78818      1.14530      2.93373         0.000285      0.017580     -0.030541
      0.89422     -1.84701      9.81417         0.005918      0.005816     -0.002862
      0.88148      1.45520      6.85253         0.002387      0.010864      0.025570
      1.44341     -4.94447      9.80434         0.016694      0.002524      0.002639
      1.91684     -1.18420      7.46865        -0.003965     -0.003449     -0.008422
      1.81708     -0.36029      4.87076        -0.090717      0.003391     -0.005696
     -2.08304      1.07741     12.21175        -0.018479     -0.001006     -0.002531
     -5.86262     -1.31153      7.24105        -0.008079     -0.000162      0.003178
     -1.76965      5.90241      7.24840         0.006050      0.006189      0.007753
     -0.59246     -5.69574      8.21694        -0.006441     -0.009310      0.057366
      3.68146      0.90904      6.66327        -0.009582     -0.005389     -0.039186
      4.53833      3.40854      6.97186        -0.012684     -0.000627     -0.008218
     -4.62292     -1.81265      8.16702        -0.012080      0.004695      0.003364
     -1.88446     -0.24091      8.19965        -0.011114      0.002391     -0.002679
     -1.87671     -0.30045     11.36465        -0.012612      0.000809     -0.005816
     -0.68286      5.05199      6.40066        -0.008937      0.000535      0.004032
     -0.58735      1.94626      6.49308         0.006381     -0.005723      0.001791
     -0.54597      1.96627      3.33013        -0.005654      0.003635     -0.008623
      0.72504     -1.93094      8.20443        -0.006160     -0.000342     -0.004404
      0.75768     -1.92839     11.42097        -0.008021      0.001164     -0.007281
      0.86384     -5.00353      8.29630        -0.010138     -0.001436      0.018799
      2.05571      0.25581      3.40267        -0.034311      0.013847     -0.008208
      4.91231      1.88265      6.47584        -0.008116     -0.001442     -0.007011
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65590261 eV

  ML energy  without entropy=     -320.65590261  ML energy(sigma->0) =     -320.65590261

      MLFF:  cpu time      0.0099: real time      0.0165
     LOOP+:  cpu time      0.0099: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.99260366 E(eV): -.32065590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1114  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74134   -13.22249   -14.67553     0.64874    -1.26899    -0.50534
  in kB     -27.36353   -26.33033   -29.22380     1.29186    -2.52698    -1.00630
  external pressure =      -27.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.64 kB
  Total+kin.   -27.363     -26.330     -29.224       1.292      -2.527      -1.006
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10244      0.25541      6.51273        -0.028365      0.002018      0.001523
      0.39135     -4.01980      4.78305         0.030974      0.039837      0.006048
      1.38131     -3.04248      4.72077         0.158964     -0.101126     -0.014334
      0.98891     -1.98559      4.80486         0.093681      0.002493     -0.019979
     -2.06832      3.73337      8.64354         0.042542     -0.069149      0.001198
      2.06195     -3.16525      5.58174         0.027489     -0.048152      0.002716
     -5.04533     -1.68676      9.73465        -0.004658     -0.000459      0.003499
     -4.22686     -3.35459      7.84161        -0.009130      0.002974      0.003073
     -3.35351     -0.84633      7.87125        -0.006296      0.001667      0.000430
     -1.77763      0.13782      9.79217        -0.010135      0.007001     -0.001944
     -1.75715      1.37043      2.44201        -0.017308     -0.000752      0.016206
     -1.74140      1.14831      7.36103        -0.001113     -0.001651     -0.006381
     -0.94182      1.81307      4.90186         0.024384     -0.005195      0.000662
     -0.81434      3.52009      6.92970        -0.011011     -0.001693      0.007483
     -0.74967     -1.32680      7.78602        -0.003181      0.002905      0.005627
     -0.53035     -1.03727     11.88511        -0.004065      0.004250     -0.006768
     -4.40642      2.07373      9.67203        -0.038236      0.131027      0.012631
      0.70710     -3.49677      7.68578        -0.013106     -0.003548      0.008404
      0.83313      5.58054      6.67599        -0.001796     -0.007014     -0.003023
      0.78818      1.14534      2.93365         0.000285      0.017611     -0.030552
      0.89424     -1.84699      9.81417         0.005927      0.005819     -0.002862
      0.88149      1.45522      6.85259         0.002387      0.010861      0.025565
      1.44345     -4.94446      9.80435         0.016730      0.002525      0.002640
      1.91683     -1.18421      7.46863        -0.003965     -0.003434     -0.008395
      1.81685     -0.36028      4.87075        -0.090676      0.003337     -0.005733
     -2.08309      1.07741     12.21175        -0.018522     -0.001008     -0.002543
     -5.86264     -1.31153      7.24106        -0.008099     -0.000157      0.003190
     -1.76964      5.90243      7.24842         0.006052      0.006209      0.007738
     -0.59247     -5.69576      8.21709        -0.006463     -0.009302      0.057438
      3.68143      0.90903      6.66317        -0.009596     -0.005394     -0.039249
      4.53830      3.40854      6.97184        -0.012695     -0.000633     -0.008229
     -4.62293     -1.81265      8.16702        -0.012107      0.004694      0.003369
     -1.88448     -0.24090      8.19965        -0.011139      0.002393     -0.002680
     -1.87673     -0.30045     11.36464        -0.012641      0.000806     -0.005829
     -0.68287      5.05199      6.40066        -0.008957      0.000511      0.004050
     -0.58734      1.94625      6.49308         0.006377     -0.005710      0.001779
     -0.54598      1.96627      3.33011        -0.005678      0.003665     -0.008650
      0.72503     -1.93094      8.20442        -0.006173     -0.000345     -0.004405
      0.75766     -1.92839     11.42096        -0.008038      0.001160     -0.007286
      0.86383     -5.00353      8.29633        -0.010166     -0.001441      0.018831
      2.05566      0.25583      3.40266        -0.034354      0.013857     -0.008231
      4.91230      1.88264      6.47583        -0.008122     -0.001456     -0.007030
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65638034 eV

  ML energy  without entropy=     -320.65638034  ML energy(sigma->0) =     -320.65638034

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.99460730 E(eV): -.32065638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1115  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74255   -13.22453   -14.67612     0.64665    -1.26872    -0.50522
  in kB     -27.36594   -26.33438   -29.22497     1.28769    -2.52643    -1.00606
  external pressure =      -27.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.64 kB
  Total+kin.   -27.366     -26.334     -29.225       1.288      -2.526      -1.006
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10240      0.25541      6.51274        -0.028394      0.001995      0.001519
      0.39145     -4.01966      4.78307         0.031078      0.039911      0.006041
      1.38184     -3.04282      4.72072         0.159159     -0.101258     -0.014306
      0.99016     -1.98556      4.80460         0.093755      0.002430     -0.019957
     -2.06776      3.73245      8.64356         0.042548     -0.069200      0.001215
      2.06232     -3.16589      5.58177         0.027516     -0.048223      0.002722
     -5.04534     -1.68676      9.73466        -0.004666     -0.000510      0.003506
     -4.22688     -3.35459      7.84162        -0.009148      0.002981      0.003040
     -3.35352     -0.84633      7.87125        -0.006313      0.001673      0.000444
     -1.77765      0.13784      9.79216        -0.010141      0.007020     -0.001948
     -1.75719      1.37043      2.44205        -0.017332     -0.000767      0.016230
     -1.74140      1.14831      7.36102        -0.001116     -0.001665     -0.006407
     -0.94176      1.81306      4.90187         0.024392     -0.005148      0.000655
     -0.81437      3.52008      6.92972        -0.011010     -0.001702      0.007521
     -0.74968     -1.32679      7.78604        -0.003197      0.002896      0.005644
     -0.53036     -1.03726     11.88509        -0.004077      0.004251     -0.006778
     -4.40652      2.07406      9.67206        -0.038259      0.131329      0.012643
      0.70706     -3.49678      7.68580        -0.013111     -0.003551      0.008416
      0.83313      5.58053      6.67599        -0.001799     -0.007034     -0.003043
      0.78818      1.14539      2.93358         0.000284      0.017643     -0.030562
      0.89425     -1.84698      9.81416         0.005935      0.005822     -0.002862
      0.88149      1.45525      6.85265         0.002387      0.010858      0.025561
      1.44350     -4.94446      9.80436         0.016766      0.002526      0.002641
      1.91682     -1.18421      7.46861        -0.003966     -0.003419     -0.008368
      1.81662     -0.36027      4.87073        -0.090632      0.003281     -0.005769
     -2.08313      1.07741     12.21174        -0.018566     -0.001011     -0.002555
     -5.86266     -1.31153      7.24107        -0.008119     -0.000152      0.003202
     -1.76962      5.90245      7.24844         0.006054      0.006228      0.007724
     -0.59249     -5.69579      8.21723        -0.006485     -0.009294      0.057510
      3.68141      0.90902      6.66308        -0.009610     -0.005399     -0.039312
      4.53827      3.40854      6.97182        -0.012706     -0.000640     -0.008241
     -4.62295     -1.81264      8.16703        -0.012131      0.004691      0.003372
     -1.88449     -0.24090      8.19965        -0.011164      0.002396     -0.002682
     -1.87674     -0.30044     11.36463        -0.012670      0.000802     -0.005842
     -0.68288      5.05199      6.40067        -0.008977      0.000487      0.004068
     -0.58733      1.94625      6.49308         0.006374     -0.005698      0.001767
     -0.54599      1.96628      3.33010        -0.005702      0.003694     -0.008676
      0.72502     -1.93094      8.20442        -0.006185     -0.000347     -0.004406
      0.75765     -1.92839     11.42095        -0.008055      0.001156     -0.007292
      0.86381     -5.00354      8.29636        -0.010194     -0.001447      0.018863
      2.05561      0.25585      3.40264        -0.034396      0.013865     -0.008253
      4.91228      1.88264      6.47582        -0.008129     -0.001469     -0.007048
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65685847 eV

  ML energy  without entropy=     -320.65685847  ML energy(sigma->0) =     -320.65685847

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.99661022 E(eV): -.32065686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1116  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74375   -13.22656   -14.67669     0.64455    -1.26844    -0.50512
  in kB     -27.36832   -26.33844   -29.22611     1.28351    -2.52587    -1.00586
  external pressure =      -27.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.64 kB
  Total+kin.   -27.368     -26.338     -29.226       1.283      -2.526      -1.006
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10235      0.25541      6.51274        -0.028423      0.001971      0.001515
      0.39156     -4.01953      4.78309         0.031182      0.039984      0.006034
      1.38237     -3.04315      4.72067         0.159353     -0.101390     -0.014277
      0.99141     -1.98552      4.80433         0.093826      0.002367     -0.019935
     -2.06719      3.73153      8.64357         0.042557     -0.069251      0.001230
      2.06268     -3.16653      5.58181         0.027543     -0.048292      0.002728
     -5.04535     -1.68676      9.73467        -0.004674     -0.000561      0.003513
     -4.22691     -3.35458      7.84162        -0.009166      0.002987      0.003006
     -3.35354     -0.84632      7.87125        -0.006331      0.001678      0.000459
     -1.77768      0.13785      9.79216        -0.010146      0.007039     -0.001952
     -1.75724      1.37042      2.44209        -0.017357     -0.000781      0.016254
     -1.74141      1.14831      7.36100        -0.001118     -0.001679     -0.006432
     -0.94170      1.81304      4.90187         0.024400     -0.005102      0.000648
     -0.81440      3.52008      6.92974        -0.011008     -0.001711      0.007559
     -0.74969     -1.32679      7.78605        -0.003213      0.002886      0.005661
     -0.53037     -1.03725     11.88508        -0.004089      0.004252     -0.006788
     -4.40661      2.07439      9.67209        -0.038282      0.131631      0.012655
      0.70703     -3.49679      7.68582        -0.013115     -0.003554      0.008428
      0.83312      5.58051      6.67598        -0.001803     -0.007053     -0.003062
      0.78818      1.14543      2.93350         0.000284      0.017674     -0.030572
      0.89427     -1.84696      9.81415         0.005944      0.005824     -0.002862
      0.88150      1.45528      6.85272         0.002386      0.010854      0.025557
      1.44354     -4.94445      9.80436         0.016802      0.002527      0.002642
      1.91681     -1.18422      7.46859        -0.003966     -0.003403     -0.008340
      1.81639     -0.36026      4.87072        -0.090585      0.003225     -0.005805
     -2.08318      1.07741     12.21173        -0.018609     -0.001013     -0.002567
     -5.86268     -1.31153      7.24108        -0.008139     -0.000148      0.003214
     -1.76961      5.90246      7.24845         0.006055      0.006248      0.007709
     -0.59251     -5.69581      8.21737        -0.006508     -0.009285      0.057581
      3.68138      0.90900      6.66298        -0.009624     -0.005404     -0.039374
      4.53823      3.40854      6.97180        -0.012717     -0.000647     -0.008252
     -4.62297     -1.81263      8.16703        -0.012158      0.004690      0.003376
     -1.88451     -0.24090      8.19964        -0.011188      0.002399     -0.002683
     -1.87676     -0.30044     11.36462        -0.012699      0.000799     -0.005855
     -0.68290      5.05199      6.40068        -0.008997      0.000462      0.004086
     -0.58733      1.94624      6.49309         0.006371     -0.005687      0.001756
     -0.54599      1.96628      3.33009        -0.005726      0.003723     -0.008702
      0.72501     -1.93094      8.20441        -0.006198     -0.000349     -0.004407
      0.75764     -1.92839     11.42094        -0.008071      0.001152     -0.007297
      0.86380     -5.00354      8.29639        -0.010222     -0.001452      0.018896
      2.05556      0.25586      3.40263        -0.034438      0.013873     -0.008275
      4.91227      1.88264      6.47581        -0.008135     -0.001483     -0.007067
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65733698 eV

  ML energy  without entropy=     -320.65733698  ML energy(sigma->0) =     -320.65733698

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   1.99861242 E(eV): -.32065734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1117  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74494   -13.22861   -14.67726     0.64246    -1.26816    -0.50502
  in kB     -27.37069   -26.34251   -29.22724     1.27934    -2.52532    -1.00566
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.65 kB
  Total+kin.   -27.371     -26.342     -29.227       1.279      -2.525      -1.006
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10231      0.25541      6.51274        -0.028451      0.001946      0.001509
      0.39166     -4.01940      4.78311         0.031288      0.040056      0.006027
      1.38290     -3.04349      4.72062         0.159545     -0.101520     -0.014247
      0.99265     -1.98549      4.80407         0.093896      0.002303     -0.019912
     -2.06662      3.73061      8.64359         0.042565     -0.069299      0.001244
      2.06305     -3.16718      5.58184         0.027570     -0.048361      0.002734
     -5.04536     -1.68677      9.73467        -0.004682     -0.000612      0.003519
     -4.22693     -3.35457      7.84163        -0.009183      0.002994      0.002973
     -3.35355     -0.84632      7.87125        -0.006348      0.001683      0.000473
     -1.77770      0.13787      9.79215        -0.010152      0.007059     -0.001956
     -1.75728      1.37042      2.44213        -0.017381     -0.000796      0.016277
     -1.74141      1.14830      7.36099        -0.001121     -0.001693     -0.006457
     -0.94164      1.81303      4.90187         0.024408     -0.005056      0.000640
     -0.81443      3.52007      6.92976        -0.011005     -0.001720      0.007597
     -0.74969     -1.32678      7.78606        -0.003228      0.002877      0.005679
     -0.53038     -1.03724     11.88506        -0.004101      0.004253     -0.006798
     -4.40671      2.07471      9.67213        -0.038303      0.131933      0.012667
      0.70700     -3.49680      7.68585        -0.013120     -0.003557      0.008440
      0.83312      5.58049      6.67597        -0.001806     -0.007072     -0.003082
      0.78819      1.14547      2.93343         0.000283      0.017705     -0.030582
      0.89428     -1.84695      9.81414         0.005952      0.005827     -0.002862
      0.88151      1.45531      6.85278         0.002385      0.010851      0.025552
      1.44358     -4.94445      9.80437         0.016838      0.002528      0.002643
      1.91680     -1.18423      7.46857        -0.003967     -0.003388     -0.008312
      1.81617     -0.36025      4.87070        -0.090537      0.003167     -0.005842
     -2.08322      1.07740     12.21173        -0.018652     -0.001015     -0.002579
     -5.86270     -1.31153      7.24108        -0.008158     -0.000143      0.003226
     -1.76959      5.90248      7.24847         0.006057      0.006267      0.007693
     -0.59252     -5.69583      8.21752        -0.006530     -0.009277      0.057651
      3.68136      0.90899      6.66288        -0.009638     -0.005409     -0.039436
      4.53820      3.40853      6.97178        -0.012728     -0.000653     -0.008264
     -4.62299     -1.81263      8.16704        -0.012185      0.004688      0.003381
     -1.88453     -0.24089      8.19964        -0.011213      0.002402     -0.002685
     -1.87678     -0.30044     11.36461        -0.012728      0.000796     -0.005867
     -0.68291      5.05200      6.40068        -0.009016      0.000438      0.004103
     -0.58732      1.94623      6.49309         0.006368     -0.005675      0.001744
     -0.54600      1.96629      3.33008        -0.005749      0.003752     -0.008728
      0.72501     -1.93094      8.20440        -0.006211     -0.000352     -0.004407
      0.75763     -1.92839     11.42093        -0.008088      0.001148     -0.007302
      0.86378     -5.00354      8.29641        -0.010251     -0.001457      0.018928
      2.05551      0.25588      3.40262        -0.034480      0.013880     -0.008297
      4.91226      1.88264      6.47580        -0.008142     -0.001496     -0.007085
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65781588 eV

  ML energy  without entropy=     -320.65781588  ML energy(sigma->0) =     -320.65781588

      MLFF:  cpu time      0.0097: real time      0.0417
     LOOP+:  cpu time      0.0097: real time      0.0417

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.00061392 E(eV): -.32065782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1118  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74613   -13.23066   -14.67783     0.64036    -1.26787    -0.50492
  in kB     -27.37307   -26.34659   -29.22837     1.27517    -2.52475    -1.00547
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.65 kB
  Total+kin.   -27.373     -26.346     -29.228       1.275      -2.525      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10227      0.25542      6.51274        -0.028478      0.001921      0.001503
      0.39176     -4.01927      4.78313         0.031394      0.040127      0.006020
      1.38343     -3.04383      4.72058         0.159735     -0.101649     -0.014216
      0.99390     -1.98546      4.80380         0.093964      0.002240     -0.019888
     -2.06606      3.72969      8.64360         0.042572     -0.069346      0.001259
      2.06341     -3.16782      5.58188         0.027597     -0.048429      0.002739
     -5.04538     -1.68677      9.73468        -0.004690     -0.000663      0.003526
     -4.22695     -3.35456      7.84164        -0.009201      0.003000      0.002939
     -3.35357     -0.84631      7.87125        -0.006366      0.001688      0.000488
     -1.77773      0.13789      9.79215        -0.010158      0.007078     -0.001959
     -1.75732      1.37042      2.44217        -0.017406     -0.000811      0.016301
     -1.74141      1.14830      7.36097        -0.001123     -0.001707     -0.006482
     -0.94158      1.81302      4.90187         0.024416     -0.005010      0.000633
     -0.81445      3.52007      6.92978        -0.011002     -0.001729      0.007634
     -0.74970     -1.32677      7.78608        -0.003244      0.002867      0.005696
     -0.53039     -1.03723     11.88504        -0.004113      0.004253     -0.006808
     -4.40680      2.07504      9.67216        -0.038323      0.132234      0.012678
      0.70697     -3.49681      7.68587        -0.013124     -0.003560      0.008452
      0.83311      5.58047      6.67596        -0.001809     -0.007090     -0.003101
      0.78819      1.14552      2.93335         0.000283      0.017735     -0.030591
      0.89430     -1.84693      9.81414         0.005960      0.005829     -0.002862
      0.88151      1.45533      6.85285         0.002384      0.010848      0.025547
      1.44362     -4.94444      9.80438         0.016873      0.002528      0.002644
      1.91679     -1.18424      7.46855        -0.003967     -0.003373     -0.008285
      1.81594     -0.36025      4.87069        -0.090487      0.003109     -0.005878
     -2.08327      1.07740     12.21172        -0.018695     -0.001017     -0.002591
     -5.86272     -1.31153      7.24109        -0.008178     -0.000138      0.003239
     -1.76958      5.90249      7.24849         0.006058      0.006286      0.007678
     -0.59254     -5.69586      8.21766        -0.006552     -0.009269      0.057721
      3.68134      0.90898      6.66278        -0.009651     -0.005414     -0.039498
      4.53817      3.40853      6.97176        -0.012739     -0.000660     -0.008275
     -4.62300     -1.81262      8.16704        -0.012212      0.004686      0.003385
     -1.88454     -0.24089      8.19963        -0.011238      0.002405     -0.002686
     -1.87680     -0.30044     11.36461        -0.012757      0.000792     -0.005880
     -0.68292      5.05200      6.40069        -0.009036      0.000414      0.004121
     -0.58731      1.94622      6.49309         0.006365     -0.005663      0.001731
     -0.54601      1.96629      3.33007        -0.005773      0.003781     -0.008754
      0.72500     -1.93095      8.20440        -0.006223     -0.000354     -0.004408
      0.75762     -1.92838     11.42092        -0.008105      0.001145     -0.007308
      0.86377     -5.00354      8.29644        -0.010279     -0.001462      0.018960
      2.05546      0.25590      3.40261        -0.034522      0.013887     -0.008317
      4.91225      1.88264      6.47579        -0.008149     -0.001510     -0.007104
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65829517 eV

  ML energy  without entropy=     -320.65829517  ML energy(sigma->0) =     -320.65829517

      MLFF:  cpu time      0.0097: real time      0.0209
     LOOP+:  cpu time      0.0097: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.00261473 E(eV): -.32065830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1119  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74732   -13.23271   -14.67839     0.63827    -1.26759    -0.50483
  in kB     -27.37544   -26.35068   -29.22949     1.27100    -2.52419    -1.00529
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.65 kB
  Total+kin.   -27.375     -26.351     -29.229       1.271      -2.524      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10223      0.25542      6.51275        -0.028505      0.001895      0.001496
      0.39187     -4.01913      4.78315         0.031501      0.040198      0.006013
      1.38396     -3.04416      4.72053         0.159923     -0.101777     -0.014184
      0.99514     -1.98543      4.80354         0.094030      0.002175     -0.019863
     -2.06549      3.72877      8.64362         0.042579     -0.069390      0.001274
      2.06378     -3.16846      5.58192         0.027624     -0.048496      0.002745
     -5.04539     -1.68677      9.73469        -0.004698     -0.000713      0.003532
     -4.22698     -3.35456      7.84165        -0.009218      0.003006      0.002905
     -3.35358     -0.84631      7.87125        -0.006383      0.001693      0.000502
     -1.77775      0.13791      9.79214        -0.010163      0.007097     -0.001963
     -1.75737      1.37042      2.44221        -0.017430     -0.000825      0.016324
     -1.74141      1.14829      7.36095        -0.001126     -0.001721     -0.006507
     -0.94152      1.81300      4.90187         0.024423     -0.004963      0.000625
     -0.81448      3.52006      6.92980        -0.010999     -0.001738      0.007670
     -0.74971     -1.32677      7.78609        -0.003260      0.002857      0.005714
     -0.53041     -1.03722     11.88503        -0.004125      0.004254     -0.006818
     -4.40690      2.07537      9.67219        -0.038342      0.132534      0.012688
      0.70693     -3.49682      7.68589        -0.013129     -0.003562      0.008464
      0.83311      5.58046      6.67596        -0.001813     -0.007109     -0.003121
      0.78819      1.14556      2.93327         0.000282      0.017765     -0.030600
      0.89431     -1.84692      9.81413         0.005969      0.005832     -0.002862
      0.88152      1.45536      6.85291         0.002383      0.010844      0.025542
      1.44366     -4.94443      9.80438         0.016908      0.002529      0.002645
      1.91678     -1.18425      7.46852        -0.003967     -0.003358     -0.008257
      1.81572     -0.36024      4.87068        -0.090434      0.003049     -0.005915
     -2.08332      1.07740     12.21172        -0.018738     -0.001019     -0.002604
     -5.86274     -1.31153      7.24110        -0.008198     -0.000133      0.003251
     -1.76956      5.90251      7.24851         0.006059      0.006305      0.007662
     -0.59256     -5.69588      8.21780        -0.006574     -0.009261      0.057789
      3.68131      0.90896      6.66268        -0.009665     -0.005418     -0.039559
      4.53814      3.40853      6.97174        -0.012750     -0.000667     -0.008287
     -4.62302     -1.81261      8.16705        -0.012239      0.004685      0.003389
     -1.88456     -0.24089      8.19963        -0.011263      0.002408     -0.002687
     -1.87682     -0.30044     11.36460        -0.012786      0.000789     -0.005892
     -0.68293      5.05200      6.40069        -0.009055      0.000390      0.004138
     -0.58730      1.94621      6.49309         0.006362     -0.005652      0.001719
     -0.54602      1.96630      3.33005        -0.005796      0.003810     -0.008780
      0.72499     -1.93095      8.20439        -0.006236     -0.000357     -0.004409
      0.75761     -1.92838     11.42091        -0.008122      0.001141     -0.007313
      0.86376     -5.00354      8.29647        -0.010308     -0.001467      0.018991
      2.05541      0.25592      3.40260        -0.034563      0.013893     -0.008337
      4.91224      1.88263      6.47578        -0.008156     -0.001523     -0.007122
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65877485 eV

  ML energy  without entropy=     -320.65877485  ML energy(sigma->0) =     -320.65877485

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.00461489 E(eV): -.32065877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1120  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74851   -13.23478   -14.67895     0.63617    -1.26730    -0.50474
  in kB     -27.37781   -26.35479   -29.23061     1.26683    -2.52362    -1.00511
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.65 kB
  Total+kin.   -27.378     -26.355     -29.231       1.267      -2.524      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10219      0.25542      6.51275        -0.028532      0.001869      0.001488
      0.39197     -4.01900      4.78317         0.031608      0.040267      0.006006
      1.38449     -3.04450      4.72048         0.160110     -0.101903     -0.014152
      0.99639     -1.98540      4.80327         0.094094      0.002111     -0.019838
     -2.06493      3.72785      8.64364         0.042585     -0.069433      0.001289
      2.06414     -3.16910      5.58195         0.027650     -0.048562      0.002751
     -5.04540     -1.68677      9.73470        -0.004706     -0.000764      0.003539
     -4.22700     -3.35455      7.84165        -0.009236      0.003013      0.002871
     -3.35360     -0.84631      7.87126        -0.006400      0.001699      0.000517
     -1.77778      0.13792      9.79214        -0.010169      0.007116     -0.001967
     -1.75741      1.37042      2.44225        -0.017455     -0.000840      0.016347
     -1.74142      1.14829      7.36094        -0.001129     -0.001735     -0.006532
     -0.94146      1.81299      4.90187         0.024431     -0.004918      0.000618
     -0.81451      3.52006      6.92981        -0.010994     -0.001748      0.007706
     -0.74972     -1.32676      7.78611        -0.003275      0.002848      0.005731
     -0.53042     -1.03721     11.88501        -0.004137      0.004255     -0.006828
     -4.40699      2.07570      9.67222        -0.038361      0.132834      0.012698
      0.70690     -3.49683      7.68591        -0.013133     -0.003565      0.008476
      0.83310      5.58044      6.67595        -0.001816     -0.007127     -0.003141
      0.78819      1.14561      2.93320         0.000282      0.017795     -0.030609
      0.89433     -1.84691      9.81412         0.005977      0.005834     -0.002862
      0.88152      1.45539      6.85297         0.002381      0.010840      0.025538
      1.44370     -4.94443      9.80439         0.016944      0.002530      0.002646
      1.91677     -1.18426      7.46850        -0.003967     -0.003343     -0.008228
      1.81549     -0.36023      4.87066        -0.090379      0.002989     -0.005951
     -2.08336      1.07740     12.21171        -0.018781     -0.001021     -0.002616
     -5.86276     -1.31154      7.24111        -0.008218     -0.000128      0.003263
     -1.76955      5.90252      7.24853         0.006060      0.006323      0.007647
     -0.59257     -5.69590      8.21795        -0.006596     -0.009252      0.057857
      3.68129      0.90895      6.66258        -0.009678     -0.005423     -0.039619
      4.53811      3.40853      6.97172        -0.012761     -0.000673     -0.008298
     -4.62304     -1.81261      8.16705        -0.012266      0.004683      0.003394
     -1.88457     -0.24088      8.19963        -0.011288      0.002411     -0.002688
     -1.87683     -0.30044     11.36459        -0.012815      0.000786     -0.005905
     -0.68295      5.05200      6.40070        -0.009075      0.000366      0.004155
     -0.58729      1.94621      6.49310         0.006359     -0.005640      0.001707
     -0.54603      1.96630      3.33004        -0.005820      0.003838     -0.008806
      0.72498     -1.93095      8.20438        -0.006248     -0.000359     -0.004410
      0.75759     -1.92838     11.42090        -0.008139      0.001137     -0.007319
      0.86374     -5.00355      8.29649        -0.010337     -0.001473      0.019023
      2.05537      0.25594      3.40259        -0.034604      0.013898     -0.008357
      4.91223      1.88263      6.47577        -0.008163     -0.001537     -0.007140
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65925491 eV

  ML energy  without entropy=     -320.65925491  ML energy(sigma->0) =     -320.65925491

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.00661440 E(eV): -.32065925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1121  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74970   -13.23684   -14.67951     0.63408    -1.26702    -0.50465
  in kB     -27.38018   -26.35890   -29.23172     1.26266    -2.52305    -1.00493
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.66 kB
  Total+kin.   -27.380     -26.359     -29.232       1.263      -2.523      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10214      0.25543      6.51275        -0.028558      0.001842      0.001480
      0.39208     -4.01887      4.78319         0.031717      0.040336      0.005999
      1.38502     -3.04483      4.72044         0.160295     -0.102027     -0.014118
      0.99763     -1.98537      4.80301         0.094156      0.002046     -0.019811
     -2.06437      3.72693      8.64365         0.042590     -0.069474      0.001305
      2.06451     -3.16974      5.58199         0.027676     -0.048627      0.002757
     -5.04541     -1.68677      9.73471        -0.004714     -0.000814      0.003545
     -4.22702     -3.35454      7.84166        -0.009254      0.003019      0.002837
     -3.35362     -0.84630      7.87126        -0.006418      0.001704      0.000531
     -1.77780      0.13794      9.79213        -0.010175      0.007136     -0.001970
     -1.75745      1.37041      2.44229        -0.017479     -0.000854      0.016370
     -1.74142      1.14828      7.36092        -0.001132     -0.001748     -0.006556
     -0.94139      1.81298      4.90188         0.024438     -0.004872      0.000610
     -0.81454      3.52006      6.92983        -0.010989     -0.001757      0.007741
     -0.74973     -1.32675      7.78612        -0.003291      0.002838      0.005748
     -0.53043     -1.03720     11.88499        -0.004150      0.004256     -0.006839
     -4.40709      2.07603      9.67225        -0.038378      0.133134      0.012708
      0.70687     -3.49683      7.68593        -0.013138     -0.003568      0.008487
      0.83310      5.58042      6.67594        -0.001820     -0.007146     -0.003160
      0.78819      1.14565      2.93312         0.000281      0.017825     -0.030617
      0.89434     -1.84689      9.81412         0.005985      0.005837     -0.002862
      0.88153      1.45541      6.85304         0.002379      0.010836      0.025532
      1.44375     -4.94442      9.80440         0.016979      0.002530      0.002647
      1.91676     -1.18427      7.46848        -0.003968     -0.003328     -0.008200
      1.81527     -0.36022      4.87065        -0.090322      0.002927     -0.005988
     -2.08341      1.07739     12.21170        -0.018823     -0.001023     -0.002628
     -5.86278     -1.31154      7.24112        -0.008238     -0.000124      0.003275
     -1.76953      5.90254      7.24855         0.006060      0.006342      0.007631
     -0.59259     -5.69593      8.21809        -0.006618     -0.009244      0.057924
      3.68126      0.90894      6.66249        -0.009692     -0.005428     -0.039680
      4.53808      3.40853      6.97170        -0.012772     -0.000680     -0.008309
     -4.62306     -1.81260      8.16706        -0.012293      0.004681      0.003398
     -1.88459     -0.24088      8.19962        -0.011313      0.002414     -0.002689
     -1.87685     -0.30044     11.36458        -0.012844      0.000784     -0.005917
     -0.68296      5.05200      6.40070        -0.009094      0.000342      0.004172
     -0.58728      1.94620      6.49310         0.006355     -0.005629      0.001694
     -0.54604      1.96631      3.33003        -0.005843      0.003867     -0.008832
      0.72497     -1.93095      8.20438        -0.006261     -0.000362     -0.004411
      0.75758     -1.92838     11.42088        -0.008156      0.001133     -0.007324
      0.86373     -5.00355      8.29652        -0.010366     -0.001478      0.019055
      2.05532      0.25596      3.40257        -0.034644      0.013903     -0.008376
      4.91222      1.88263      6.47576        -0.008170     -0.001550     -0.007159
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.65973535 eV

  ML energy  without entropy=     -320.65973535  ML energy(sigma->0) =     -320.65973535

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.00861328 E(eV): -.32065974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1122  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75089   -13.23892   -14.68006     0.63199    -1.26673    -0.50457
  in kB     -27.38254   -26.36303   -29.23282     1.25850    -2.52247    -1.00476
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.66 kB
  Total+kin.   -27.382     -26.363     -29.233       1.258      -2.522      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10210      0.25543      6.51275        -0.028583      0.001815      0.001471
      0.39218     -4.01873      4.78321         0.031826      0.040404      0.005992
      1.38554     -3.04517      4.72039         0.160478     -0.102150     -0.014084
      0.99888     -1.98534      4.80275         0.094216      0.001980     -0.019784
     -2.06380      3.72601      8.64367         0.042595     -0.069513      0.001320
      2.06488     -3.17038      5.58203         0.027702     -0.048691      0.002763
     -5.04542     -1.68677      9.73472        -0.004722     -0.000864      0.003551
     -4.22704     -3.35453      7.84167        -0.009272      0.003026      0.002803
     -3.35363     -0.84630      7.87126        -0.006435      0.001709      0.000546
     -1.77783      0.13796      9.79213        -0.010180      0.007155     -0.001974
     -1.75750      1.37041      2.44233        -0.017504     -0.000869      0.016392
     -1.74142      1.14828      7.36091        -0.001136     -0.001762     -0.006581
     -0.94133      1.81297      4.90188         0.024445     -0.004826      0.000602
     -0.81456      3.52005      6.92985        -0.010984     -0.001766      0.007776
     -0.74973     -1.32674      7.78613        -0.003307      0.002829      0.005766
     -0.53044     -1.03719     11.88498        -0.004162      0.004257     -0.006849
     -4.40718      2.07636      9.67228        -0.038395      0.133433      0.012718
      0.70683     -3.49684      7.68595        -0.013142     -0.003571      0.008499
      0.83310      5.58040      6.67593        -0.001823     -0.007164     -0.003180
      0.78819      1.14569      2.93305         0.000281      0.017854     -0.030625
      0.89436     -1.84688      9.81411         0.005993      0.005839     -0.002862
      0.88154      1.45544      6.85310         0.002377      0.010832      0.025527
      1.44379     -4.94441      9.80440         0.017013      0.002531      0.002648
      1.91675     -1.18427      7.46846        -0.003968     -0.003313     -0.008172
      1.81504     -0.36022      4.87063        -0.090262      0.002865     -0.006024
     -2.08346      1.07739     12.21170        -0.018866     -0.001025     -0.002640
     -5.86280     -1.31154      7.24112        -0.008258     -0.000119      0.003287
     -1.76952      5.90256      7.24857         0.006061      0.006360      0.007614
     -0.59260     -5.69595      8.21823        -0.006640     -0.009235      0.057990
      3.68124      0.90892      6.66239        -0.009705     -0.005432     -0.039739
      4.53804      3.40853      6.97167        -0.012783     -0.000686     -0.008321
     -4.62307     -1.81259      8.16706        -0.012320      0.004680      0.003402
     -1.88460     -0.24088      8.19962        -0.011338      0.002417     -0.002691
     -1.87687     -0.30044     11.36457        -0.012873      0.000781     -0.005929
     -0.68297      5.05200      6.40071        -0.009113      0.000318      0.004189
     -0.58727      1.94619      6.49310         0.006352     -0.005618      0.001682
     -0.54604      1.96632      3.33002        -0.005866      0.003896     -0.008858
      0.72496     -1.93095      8.20437        -0.006274     -0.000364     -0.004411
      0.75757     -1.92838     11.42087        -0.008174      0.001129     -0.007329
      0.86371     -5.00355      8.29655        -0.010395     -0.001483      0.019086
      2.05527      0.25598      3.40256        -0.034684      0.013907     -0.008395
      4.91220      1.88263      6.47575        -0.008177     -0.001564     -0.007177
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66021616 eV

  ML energy  without entropy=     -320.66021616  ML energy(sigma->0) =     -320.66021616

      MLFF:  cpu time      0.0099: real time      0.0167
     LOOP+:  cpu time      0.0099: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.01061152 E(eV): -.32066022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1123  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75208   -13.24100   -14.68061     0.62990    -1.26644    -0.50449
  in kB     -27.38490   -26.36717   -29.23391     1.25434    -2.52189    -1.00460
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.66 kB
  Total+kin.   -27.385     -26.367     -29.234       1.254      -2.522      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10206      0.25543      6.51275        -0.028608      0.001787      0.001461
      0.39229     -4.01860      4.78323         0.031936      0.040471      0.005985
      1.38607     -3.04551      4.72034         0.160660     -0.102271     -0.014049
      1.00012     -1.98532      4.80249         0.094274      0.001915     -0.019756
     -2.06324      3.72509      8.64369         0.042600     -0.069550      0.001336
      2.06524     -3.17103      5.58206         0.027728     -0.048754      0.002769
     -5.04543     -1.68678      9.73473        -0.004730     -0.000915      0.003558
     -4.22707     -3.35453      7.84167        -0.009289      0.003032      0.002769
     -3.35365     -0.84629      7.87126        -0.006453      0.001714      0.000560
     -1.77785      0.13798      9.79212        -0.010186      0.007174     -0.001977
     -1.75754      1.37041      2.44237        -0.017528     -0.000883      0.016415
     -1.74143      1.14828      7.36089        -0.001139     -0.001775     -0.006606
     -0.94127      1.81296      4.90188         0.024452     -0.004781      0.000594
     -0.81459      3.52005      6.92987        -0.010978     -0.001776      0.007811
     -0.74974     -1.32674      7.78615        -0.003323      0.002819      0.005783
     -0.53045     -1.03718     11.88496        -0.004174      0.004258     -0.006859
     -4.40728      2.07669      9.67231        -0.038410      0.133731      0.012727
      0.70680     -3.49685      7.68597        -0.013147     -0.003573      0.008510
      0.83309      5.58039      6.67592        -0.001827     -0.007182     -0.003199
      0.78819      1.14574      2.93297         0.000280      0.017883     -0.030632
      0.89437     -1.84686      9.81410         0.006001      0.005841     -0.002862
      0.88154      1.45547      6.85316         0.002375      0.010828      0.025522
      1.44383     -4.94441      9.80441         0.017048      0.002531      0.002648
      1.91674     -1.18428      7.46844        -0.003968     -0.003298     -0.008143
      1.81482     -0.36021      4.87062        -0.090201      0.002801     -0.006060
     -2.08350      1.07739     12.21169        -0.018908     -0.001027     -0.002653
     -5.86282     -1.31154      7.24113        -0.008278     -0.000114      0.003299
     -1.76950      5.90257      7.24859         0.006061      0.006378      0.007598
     -0.59262     -5.69597      8.21838        -0.006663     -0.009226      0.058055
      3.68122      0.90891      6.66229        -0.009718     -0.005437     -0.039799
      4.53801      3.40852      6.97165        -0.012794     -0.000693     -0.008332
     -4.62309     -1.81259      8.16706        -0.012347      0.004678      0.003406
     -1.88462     -0.24087      8.19962        -0.011363      0.002420     -0.002692
     -1.87689     -0.30044     11.36456        -0.012902      0.000778     -0.005941
     -0.68299      5.05200      6.40072        -0.009132      0.000294      0.004206
     -0.58726      1.94618      6.49310         0.006349     -0.005606      0.001669
     -0.54605      1.96632      3.33000        -0.005889      0.003924     -0.008884
      0.72495     -1.93095      8.20437        -0.006286     -0.000366     -0.004412
      0.75756     -1.92838     11.42086        -0.008191      0.001126     -0.007335
      0.86370     -5.00355      8.29657        -0.010424     -0.001489      0.019117
      2.05522      0.25600      3.40255        -0.034724      0.013910     -0.008412
      4.91219      1.88262      6.47574        -0.008185     -0.001578     -0.007195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66069735 eV

  ML energy  without entropy=     -320.66069735  ML energy(sigma->0) =     -320.66069735

      MLFF:  cpu time      0.0099: real time      0.0141
     LOOP+:  cpu time      0.0099: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.01260917 E(eV): -.32066070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1124  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75326   -13.24308   -14.68115     0.62781    -1.26615    -0.50441
  in kB     -27.38727   -26.37133   -29.23500     1.25018    -2.52131    -1.00445
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.66 kB
  Total+kin.   -27.387     -26.371     -29.235       1.250      -2.521      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10202      0.25543      6.51276        -0.028632      0.001758      0.001450
      0.39239     -4.01847      4.78325         0.032046      0.040538      0.005978
      1.38660     -3.04584      4.72030         0.160840     -0.102391     -0.014013
      1.00137     -1.98529      4.80223         0.094330      0.001849     -0.019728
     -2.06268      3.72418      8.64371         0.042603     -0.069585      0.001351
      2.06561     -3.17167      5.58210         0.027754     -0.048816      0.002775
     -5.04545     -1.68678      9.73474        -0.004739     -0.000965      0.003564
     -4.22709     -3.35452      7.84168        -0.009307      0.003039      0.002735
     -3.35366     -0.84629      7.87126        -0.006470      0.001719      0.000574
     -1.77788      0.13799      9.79212        -0.010192      0.007194     -0.001981
     -1.75758      1.37041      2.44241        -0.017552     -0.000898      0.016438
     -1.74143      1.14827      7.36087        -0.001142     -0.001789     -0.006630
     -0.94121      1.81294      4.90188         0.024458     -0.004735      0.000586
     -0.81462      3.52004      6.92989        -0.010972     -0.001785      0.007844
     -0.74975     -1.32673      7.78616        -0.003339      0.002809      0.005801
     -0.53046     -1.03717     11.88494        -0.004187      0.004258     -0.006869
     -4.40737      2.07702      9.67235        -0.038425      0.134029      0.012735
      0.70677     -3.49686      7.68599        -0.013151     -0.003576      0.008522
      0.83309      5.58037      6.67592        -0.001830     -0.007200     -0.003219
      0.78819      1.14578      2.93289         0.000280      0.017912     -0.030639
      0.89438     -1.84685      9.81409         0.006009      0.005844     -0.002862
      0.88155      1.45549      6.85323         0.002373      0.010823      0.025516
      1.44387     -4.94440      9.80442         0.017082      0.002531      0.002649
      1.91673     -1.18429      7.46842        -0.003968     -0.003283     -0.008115
      1.81460     -0.36020      4.87060        -0.090137      0.002736     -0.006097
     -2.08355      1.07739     12.21168        -0.018951     -0.001028     -0.002665
     -5.86284     -1.31154      7.24114        -0.008298     -0.000109      0.003311
     -1.76949      5.90259      7.24861         0.006061      0.006396      0.007581
     -0.59264     -5.69599      8.21852        -0.006685     -0.009218      0.058120
      3.68119      0.90890      6.66219        -0.009732     -0.005441     -0.039857
      4.53798      3.40852      6.97163        -0.012805     -0.000700     -0.008343
     -4.62311     -1.81258      8.16707        -0.012374      0.004676      0.003410
     -1.88464     -0.24087      8.19961        -0.011388      0.002423     -0.002693
     -1.87691     -0.30043     11.36456        -0.012931      0.000776     -0.005953
     -0.68300      5.05200      6.40072        -0.009151      0.000270      0.004223
     -0.58725      1.94617      6.49311         0.006346     -0.005595      0.001657
     -0.54606      1.96633      3.32999        -0.005912      0.003953     -0.008909
      0.72494     -1.93095      8.20436        -0.006299     -0.000369     -0.004413
      0.75755     -1.92837     11.42085        -0.008208      0.001122     -0.007340
      0.86368     -5.00355      8.29660        -0.010454     -0.001494      0.019148
      2.05517      0.25602      3.40254        -0.034763      0.013913     -0.008430
      4.91218      1.88262      6.47573        -0.008192     -0.001591     -0.007214
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66117890 eV

  ML energy  without entropy=     -320.66117890  ML energy(sigma->0) =     -320.66117890

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.01460621 E(eV): -.32066118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1125  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75445   -13.24517   -14.68170     0.62572    -1.26585    -0.50434
  in kB     -27.38962   -26.37549   -29.23608     1.24602    -2.52073    -1.00430
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.67 kB
  Total+kin.   -27.389     -26.375     -29.236       1.246      -2.521      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10198      0.25544      6.51276        -0.028656      0.001729      0.001439
      0.39250     -4.01834      4.78327         0.032157      0.040603      0.005971
      1.38713     -3.04618      4.72025         0.161019     -0.102509     -0.013976
      1.00261     -1.98527      4.80197         0.094384      0.001782     -0.019698
     -2.06212      3.72326      8.64372         0.042607     -0.069619      0.001367
      2.06597     -3.17231      5.58214         0.027780     -0.048877      0.002782
     -5.04546     -1.68678      9.73474        -0.004747     -0.001015      0.003570
     -4.22711     -3.35451      7.84169        -0.009325      0.003045      0.002701
     -3.35368     -0.84628      7.87126        -0.006488      0.001725      0.000589
     -1.77790      0.13801      9.79211        -0.010197      0.007213     -0.001984
     -1.75763      1.37041      2.44245        -0.017577     -0.000912      0.016460
     -1.74143      1.14827      7.36086        -0.001146     -0.001802     -0.006654
     -0.94115      1.81293      4.90188         0.024465     -0.004690      0.000578
     -0.81465      3.52004      6.92991        -0.010964     -0.001795      0.007878
     -0.74976     -1.32672      7.78618        -0.003355      0.002800      0.005818
     -0.53047     -1.03715     11.88493        -0.004199      0.004259     -0.006879
     -4.40747      2.07735      9.67238        -0.038439      0.134327      0.012743
      0.70674     -3.49687      7.68601        -0.013156     -0.003579      0.008533
      0.83308      5.58035      6.67591        -0.001834     -0.007217     -0.003238
      0.78819      1.14583      2.93282         0.000280      0.017940     -0.030646
      0.89440     -1.84683      9.81409         0.006017      0.005846     -0.002862
      0.88155      1.45552      6.85329         0.002371      0.010818      0.025511
      1.44391     -4.94440      9.80442         0.017117      0.002531      0.002650
      1.91672     -1.18430      7.46840        -0.003968     -0.003269     -0.008086
      1.81437     -0.36019      4.87059        -0.090071      0.002671     -0.006133
     -2.08360      1.07738     12.21168        -0.018993     -0.001030     -0.002677
     -5.86286     -1.31154      7.24115        -0.008318     -0.000104      0.003323
     -1.76947      5.90260      7.24863         0.006061      0.006414      0.007564
     -0.59265     -5.69602      8.21866        -0.006707     -0.009209      0.058184
      3.68117      0.90888      6.66209        -0.009745     -0.005445     -0.039916
      4.53795      3.40852      6.97161        -0.012815     -0.000706     -0.008355
     -4.62313     -1.81257      8.16707        -0.012401      0.004675      0.003414
     -1.88465     -0.24087      8.19961        -0.011413      0.002427     -0.002694
     -1.87693     -0.30043     11.36455        -0.012960      0.000774     -0.005965
     -0.68301      5.05200      6.40073        -0.009170      0.000245      0.004239
     -0.58724      1.94617      6.49311         0.006342     -0.005584      0.001644
     -0.54607      1.96633      3.32998        -0.005935      0.003981     -0.008935
      0.72493     -1.93095      8.20435        -0.006311     -0.000371     -0.004413
      0.75754     -1.92837     11.42084        -0.008225      0.001118     -0.007345
      0.86367     -5.00356      8.29663        -0.010484     -0.001500      0.019179
      2.05512      0.25604      3.40253        -0.034801      0.013915     -0.008446
      4.91217      1.88262      6.47572        -0.008199     -0.001605     -0.007232
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66166082 eV

  ML energy  without entropy=     -320.66166082  ML energy(sigma->0) =     -320.66166082

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.01660268 E(eV): -.32066166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1126  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75563   -13.24727   -14.68224     0.62364    -1.26556    -0.50426
  in kB     -27.39198   -26.37967   -29.23716     1.24186    -2.52014    -1.00416
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.67 kB
  Total+kin.   -27.392     -26.380     -29.237       1.242      -2.520      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10193      0.25544      6.51276        -0.028679      0.001700      0.001426
      0.39260     -4.01820      4.78329         0.032270      0.040668      0.005964
      1.38766     -3.04652      4.72020         0.161195     -0.102625     -0.013939
      1.00385     -1.98524      4.80171         0.094436      0.001716     -0.019668
     -2.06155      3.72234      8.64374         0.042609     -0.069650      0.001382
      2.06634     -3.17296      5.58217         0.027805     -0.048937      0.002788
     -5.04547     -1.68678      9.73475        -0.004755     -0.001065      0.003576
     -4.22714     -3.35450      7.84170        -0.009343      0.003052      0.002667
     -3.35370     -0.84628      7.87126        -0.006505      0.001730      0.000603
     -1.77793      0.13803      9.79211        -0.010203      0.007232     -0.001988
     -1.75767      1.37040      2.44249        -0.017601     -0.000927      0.016482
     -1.74143      1.14826      7.36084        -0.001150     -0.001815     -0.006679
     -0.94109      1.81292      4.90188         0.024471     -0.004645      0.000570
     -0.81467      3.52003      6.92993        -0.010957     -0.001804      0.007911
     -0.74977     -1.32672      7.78619        -0.003371      0.002790      0.005836
     -0.53048     -1.03714     11.88491        -0.004211      0.004260     -0.006889
     -4.40756      2.07768      9.67241        -0.038452      0.134623      0.012751
      0.70670     -3.49688      7.68603        -0.013160     -0.003581      0.008544
      0.83308      5.58033      6.67590        -0.001837     -0.007235     -0.003258
      0.78819      1.14587      2.93274         0.000279      0.017968     -0.030652
      0.89441     -1.84682      9.81408         0.006025      0.005848     -0.002862
      0.88156      1.45555      6.85335         0.002368      0.010812      0.025505
      1.44396     -4.94439      9.80443         0.017151      0.002532      0.002650
      1.91671     -1.18431      7.46838        -0.003967     -0.003254     -0.008057
      1.81415     -0.36019      4.87057        -0.090003      0.002604     -0.006169
     -2.08364      1.07738     12.21167        -0.019035     -0.001031     -0.002689
     -5.86288     -1.31154      7.24116        -0.008339     -0.000099      0.003335
     -1.76946      5.90262      7.24864         0.006061      0.006431      0.007547
     -0.59267     -5.69604      8.21881        -0.006729     -0.009200      0.058247
      3.68114      0.90887      6.66199        -0.009758     -0.005450     -0.039974
      4.53792      3.40852      6.97159        -0.012826     -0.000713     -0.008366
     -4.62314     -1.81257      8.16708        -0.012428      0.004673      0.003418
     -1.88467     -0.24086      8.19960        -0.011438      0.002430     -0.002695
     -1.87694     -0.30043     11.36454        -0.012989      0.000771     -0.005977
     -0.68302      5.05200      6.40073        -0.009189      0.000221      0.004256
     -0.58724      1.94616      6.49311         0.006339     -0.005574      0.001631
     -0.54608      1.96634      3.32997        -0.005958      0.004010     -0.008961
      0.72493     -1.93095      8.20435        -0.006324     -0.000374     -0.004414
      0.75753     -1.92837     11.42083        -0.008242      0.001114     -0.007351
      0.86365     -5.00356      8.29665        -0.010513     -0.001505      0.019210
      2.05507      0.25606      3.40252        -0.034840      0.013916     -0.008462
      4.91216      1.88262      6.47571        -0.008207     -0.001619     -0.007250
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66214310 eV

  ML energy  without entropy=     -320.66214310  ML energy(sigma->0) =     -320.66214310

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.01859856 E(eV): -.32066214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1127  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75681   -13.24938   -14.68277     0.62155    -1.26526    -0.50420
  in kB     -27.39433   -26.38386   -29.23823     1.23771    -2.51955    -1.00402
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.67 kB
  Total+kin.   -27.394     -26.384     -29.238       1.238      -2.520      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10189      0.25544      6.51276        -0.028702      0.001670      0.001413
      0.39271     -4.01807      4.78331         0.032382      0.040732      0.005957
      1.38819     -3.04686      4.72016         0.161370     -0.102739     -0.013900
      1.00509     -1.98522      4.80145         0.094486      0.001649     -0.019636
     -2.06099      3.72143      8.64376         0.042612     -0.069680      0.001398
      2.06670     -3.17360      5.58221         0.027831     -0.048997      0.002794
     -5.04548     -1.68678      9.73476        -0.004764     -0.001115      0.003582
     -4.22716     -3.35450      7.84170        -0.009361      0.003058      0.002633
     -3.35371     -0.84628      7.87127        -0.006523      0.001735      0.000617
     -1.77795      0.13805      9.79210        -0.010209      0.007252     -0.001991
     -1.75771      1.37040      2.44254        -0.017625     -0.000941      0.016504
     -1.74144      1.14826      7.36082        -0.001153     -0.001828     -0.006703
     -0.94103      1.81291      4.90188         0.024477     -0.004600      0.000562
     -0.81470      3.52003      6.92995        -0.010948     -0.001814      0.007943
     -0.74978     -1.32671      7.78621        -0.003387      0.002781      0.005853
     -0.53049     -1.03713     11.88489        -0.004224      0.004261     -0.006899
     -4.40766      2.07801      9.67244        -0.038464      0.134919      0.012758
      0.70667     -3.49689      7.68606        -0.013165     -0.003584      0.008556
      0.83307      5.58032      6.67589        -0.001841     -0.007252     -0.003277
      0.78819      1.14592      2.93267         0.000279      0.017995     -0.030657
      0.89443     -1.84680      9.81407         0.006033      0.005850     -0.002862
      0.88157      1.45557      6.85341         0.002366      0.010806      0.025499
      1.44400     -4.94438      9.80444         0.017185      0.002532      0.002651
      1.91670     -1.18431      7.46836        -0.003967     -0.003239     -0.008029
      1.81393     -0.36018      4.87056        -0.089933      0.002536     -0.006205
     -2.08369      1.07738     12.21166        -0.019077     -0.001032     -0.002702
     -5.86290     -1.31154      7.24117        -0.008359     -0.000094      0.003347
     -1.76944      5.90263      7.24866         0.006061      0.006449      0.007530
     -0.59269     -5.69606      8.21895        -0.006751     -0.009191      0.058309
      3.68112      0.90886      6.66190        -0.009771     -0.005454     -0.040031
      4.53789      3.40852      6.97157        -0.012837     -0.000719     -0.008377
     -4.62316     -1.81256      8.16708        -0.012455      0.004671      0.003422
     -1.88468     -0.24086      8.19960        -0.011463      0.002433     -0.002696
     -1.87696     -0.30043     11.36453        -0.013018      0.000769     -0.005989
     -0.68304      5.05200      6.40074        -0.009207      0.000198      0.004272
     -0.58723      1.94615      6.49311         0.006336     -0.005563      0.001618
     -0.54609      1.96634      3.32995        -0.005980      0.004038     -0.008987
      0.72492     -1.93095      8.20434        -0.006337     -0.000376     -0.004414
      0.75751     -1.92837     11.42082        -0.008260      0.001111     -0.007356
      0.86364     -5.00356      8.29668        -0.010543     -0.001511      0.019241
      2.05502      0.25608      3.40250        -0.034878      0.013916     -0.008478
      4.91215      1.88262      6.47570        -0.008215     -0.001632     -0.007269
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66262575 eV

  ML energy  without entropy=     -320.66262575  ML energy(sigma->0) =     -320.66262575

      MLFF:  cpu time      0.0097: real time      0.0154
     LOOP+:  cpu time      0.0097: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.02059389 E(eV): -.32066263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1128  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75801   -13.25152   -14.68342     0.61944    -1.26489    -0.50409
  in kB     -27.39672   -26.38814   -29.23952     1.23351    -2.51882    -1.00381
  external pressure =      -27.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.67 kB
  Total+kin.   -27.397     -26.388     -29.240       1.233      -2.519      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10185      0.25544      6.51276        -0.028725      0.001639      0.001400
      0.39281     -4.01793      4.78333         0.032496      0.040795      0.005950
      1.38872     -3.04719      4.72011         0.161543     -0.102852     -0.013860
      1.00634     -1.98520      4.80119         0.094534      0.001582     -0.019604
     -2.06043      3.72051      8.64378         0.042613     -0.069707      0.001414
      2.06707     -3.17424      5.58225         0.027856     -0.049055      0.002801
     -5.04549     -1.68679      9.73477        -0.004772     -0.001164      0.003588
     -4.22718     -3.35449      7.84171        -0.009378      0.003064      0.002598
     -3.35373     -0.84627      7.87127        -0.006541      0.001740      0.000632
     -1.77798      0.13806      9.79210        -0.010214      0.007271     -0.001995
     -1.75776      1.37040      2.44258        -0.017650     -0.000955      0.016526
     -1.74144      1.14825      7.36081        -0.001157     -0.001842     -0.006727
     -0.94097      1.81290      4.90189         0.024483     -0.004555      0.000554
     -0.81473      3.52003      6.92997        -0.010940     -0.001823      0.007974
     -0.74978     -1.32670      7.78622        -0.003403      0.002771      0.005871
     -0.53050     -1.03712     11.88487        -0.004236      0.004262     -0.006909
     -4.40775      2.07834      9.67247        -0.038475      0.135215      0.012765
      0.70664     -3.49690      7.68608        -0.013170     -0.003586      0.008567
      0.83307      5.58030      6.67588        -0.001844     -0.007270     -0.003297
      0.78819      1.14596      2.93259         0.000278      0.018023     -0.030663
      0.89444     -1.84679      9.81407         0.006040      0.005852     -0.002862
      0.88157      1.45560      6.85348         0.002364      0.010800      0.025492
      1.44404     -4.94438      9.80444         0.017218      0.002532      0.002651
      1.91669     -1.18432      7.46834        -0.003957     -0.003208     -0.008028
      1.81371     -0.36017      4.87054        -0.089860      0.002468     -0.006241
     -2.08374      1.07738     12.21166        -0.019119     -0.001033     -0.002714
     -5.86293     -1.31154      7.24117        -0.008379     -0.000089      0.003359
     -1.76943      5.90265      7.24868         0.006060      0.006466      0.007513
     -0.59270     -5.69609      8.21909        -0.006784     -0.009198      0.058399
      3.68110      0.90884      6.66180        -0.009784     -0.005458     -0.040088
      4.53785      3.40852      6.97155        -0.012847     -0.000726     -0.008389
     -4.62318     -1.81255      8.16709        -0.012483      0.004670      0.003426
     -1.88470     -0.24086      8.19960        -0.011488      0.002437     -0.002697
     -1.87698     -0.30043     11.36452        -0.013047      0.000767     -0.006001
     -0.68305      5.05200      6.40075        -0.009226      0.000174      0.004288
     -0.58722      1.94614      6.49311         0.006332     -0.005552      0.001604
     -0.54609      1.96635      3.32994        -0.006003      0.004066     -0.009013
      0.72491     -1.93095      8.20433        -0.006349     -0.000378     -0.004414
      0.75750     -1.92837     11.42081        -0.008277      0.001107     -0.007361
      0.86362     -5.00356      8.29671        -0.010574     -0.001516      0.019271
      2.05497      0.25610      3.40249        -0.034915      0.013916     -0.008493
      4.91213      1.88261      6.47569        -0.008222     -0.001646     -0.007287
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66310874 eV

  ML energy  without entropy=     -320.66310874  ML energy(sigma->0) =     -320.66310874

      MLFF:  cpu time      0.0097: real time      0.0151
     LOOP+:  cpu time      0.0097: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.02258867 E(eV): -.32066311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1129  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75919   -13.25364   -14.68395     0.61736    -1.26459    -0.50403
  in kB     -27.39907   -26.39235   -29.24058     1.22936    -2.51822    -1.00368
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -27.399     -26.392     -29.241       1.229      -2.518      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10181      0.25545      6.51277        -0.028746      0.001609      0.001385
      0.39292     -4.01780      4.78335         0.032610      0.040857      0.005943
      1.38925     -3.04753      4.72007         0.161715     -0.102963     -0.013819
      1.00758     -1.98517      4.80093         0.094580      0.001514     -0.019572
     -2.05987      3.71960      8.64380         0.042614     -0.069733      0.001429
      2.06744     -3.17489      5.58228         0.027881     -0.049112      0.002807
     -5.04550     -1.68679      9.73478        -0.004780     -0.001214      0.003593
     -4.22721     -3.35448      7.84171        -0.009396      0.003071      0.002564
     -3.35374     -0.84627      7.87127        -0.006558      0.001746      0.000646
     -1.77800      0.13808      9.79209        -0.010220      0.007291     -0.001998
     -1.75780      1.37040      2.44262        -0.017674     -0.000969      0.016548
     -1.74144      1.14825      7.36079        -0.001161     -0.001855     -0.006751
     -0.94091      1.81289      4.90189         0.024489     -0.004510      0.000546
     -0.81475      3.52002      6.92999        -0.010930     -0.001833      0.008005
     -0.74979     -1.32670      7.78623        -0.003419      0.002761      0.005888
     -0.53051     -1.03711     11.88486        -0.004249      0.004262     -0.006919
     -4.40785      2.07867      9.67250        -0.038485      0.135510      0.012772
      0.70661     -3.49690      7.68610        -0.013174     -0.003589      0.008578
      0.83306      5.58028      6.67588        -0.001848     -0.007287     -0.003316
      0.78819      1.14600      2.93252         0.000278      0.018050     -0.030667
      0.89446     -1.84678      9.81406         0.006048      0.005854     -0.002862
      0.88158      1.45563      6.85354         0.002361      0.010794      0.025486
      1.44408     -4.94437      9.80445         0.017252      0.002532      0.002652
      1.91668     -1.18433      7.46832        -0.003958     -0.003195     -0.007998
      1.81349     -0.36017      4.87053        -0.089786      0.002398     -0.006277
     -2.08378      1.07737     12.21165        -0.019161     -0.001034     -0.002726
     -5.86295     -1.31154      7.24118        -0.008399     -0.000084      0.003371
     -1.76941      5.90267      7.24870         0.006059      0.006483      0.007495
     -0.59272     -5.69611      8.21924        -0.006804     -0.009188      0.058459
      3.68107      0.90883      6.66170        -0.009797     -0.005463     -0.040144
      4.53782      3.40851      6.97153        -0.012858     -0.000732     -0.008400
     -4.62320     -1.81255      8.16709        -0.012510      0.004668      0.003430
     -1.88472     -0.24085      8.19959        -0.011513      0.002440     -0.002698
     -1.87700     -0.30043     11.36451        -0.013076      0.000765     -0.006012
     -0.68306      5.05200      6.40075        -0.009245      0.000150      0.004304
     -0.58721      1.94613      6.49312         0.006329     -0.005541      0.001591
     -0.54610      1.96635      3.32993        -0.006026      0.004094     -0.009039
      0.72490     -1.93095      8.20433        -0.006361     -0.000380     -0.004415
      0.75749     -1.92837     11.42080        -0.008295      0.001103     -0.007366
      0.86361     -5.00357      8.29673        -0.010604     -0.001523      0.019301
      2.05493      0.25612      3.40248        -0.034953      0.013915     -0.008507
      4.91212      1.88261      6.47568        -0.008230     -0.001660     -0.007305
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66359210 eV

  ML energy  without entropy=     -320.66359210  ML energy(sigma->0) =     -320.66359210

      MLFF:  cpu time      0.0113: real time      0.0118
     LOOP+:  cpu time      0.0113: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.02458293 E(eV): -.32066359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1130  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76037   -13.25574   -14.68448     0.61528    -1.26429    -0.50397
  in kB     -27.40141   -26.39654   -29.24162     1.22523    -2.51762    -1.00356
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -27.401     -26.396     -29.242       1.225      -2.518      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10177      0.25545      6.51277        -0.028768      0.001578      0.001369
      0.39303     -4.01767      4.78337         0.032726      0.040918      0.005937
      1.38978     -3.04787      4.72002         0.161885     -0.103072     -0.013777
      1.00882     -1.98515      4.80067         0.094622      0.001444     -0.019537
     -2.05932      3.71868      8.64382         0.042615     -0.069757      0.001445
      2.06780     -3.17553      5.58232         0.027906     -0.049169      0.002814
     -5.04552     -1.68679      9.73479        -0.004789     -0.001264      0.003599
     -4.22723     -3.35447      7.84172        -0.009414      0.003077      0.002529
     -3.35376     -0.84626      7.87127        -0.006576      0.001751      0.000660
     -1.77803      0.13810      9.79209        -0.010226      0.007310     -0.002002
     -1.75784      1.37039      2.44266        -0.017698     -0.000983      0.016570
     -1.74145      1.14824      7.36077        -0.001166     -0.001868     -0.006776
     -0.94085      1.81287      4.90189         0.024494     -0.004466      0.000537
     -0.81478      3.52002      6.93001        -0.010920     -0.001843      0.008036
     -0.74980     -1.32669      7.78625        -0.003435      0.002752      0.005906
     -0.53052     -1.03710     11.88484        -0.004261      0.004263     -0.006929
     -4.40794      2.07901      9.67253        -0.038494      0.135804      0.012778
      0.70657     -3.49691      7.68612        -0.013179     -0.003591      0.008589
      0.83306      5.58026      6.67587        -0.001852     -0.007303     -0.003336
      0.78819      1.14605      2.93244         0.000278      0.018076     -0.030672
      0.89447     -1.84676      9.81405         0.006056      0.005856     -0.002863
      0.88158      1.45565      6.85360         0.002358      0.010787      0.025479
      1.44413     -4.94436      9.80446         0.017285      0.002532      0.002652
      1.91667     -1.18434      7.46830        -0.003959     -0.003183     -0.007967
      1.81327     -0.36016      4.87051        -0.089709      0.002327     -0.006313
     -2.08383      1.07737     12.21164        -0.019202     -0.001035     -0.002739
     -5.86297     -1.31154      7.24119        -0.008419     -0.000079      0.003383
     -1.76940      5.90268      7.24872         0.006058      0.006500      0.007477
     -0.59274     -5.69613      8.21938        -0.006825     -0.009178      0.058519
      3.68105      0.90882      6.66160        -0.009809     -0.005467     -0.040200
      4.53779      3.40851      6.97151        -0.012869     -0.000739     -0.008411
     -4.62321     -1.81254      8.16710        -0.012537      0.004666      0.003434
     -1.88473     -0.24085      8.19959        -0.011539      0.002444     -0.002699
     -1.87702     -0.30043     11.36450        -0.013106      0.000763     -0.006024
     -0.68308      5.05200      6.40076        -0.009263      0.000126      0.004319
     -0.58720      1.94613      6.49312         0.006325     -0.005531      0.001578
     -0.54611      1.96636      3.32992        -0.006048      0.004122     -0.009065
      0.72489     -1.93095      8.20432        -0.006371     -0.000379     -0.004417
      0.75748     -1.92836     11.42079        -0.008312      0.001099     -0.007372
      0.86359     -5.00357      8.29676        -0.010635     -0.001529      0.019332
      2.05488      0.25614      3.40247        -0.034990      0.013913     -0.008520
      4.91211      1.88261      6.47567        -0.008238     -0.001674     -0.007323
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66407581 eV

  ML energy  without entropy=     -320.66407581  ML energy(sigma->0) =     -320.66407581

      MLFF:  cpu time      0.0098: real time      0.0242
     LOOP+:  cpu time      0.0098: real time      0.0242

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.02657666 E(eV): -.32066408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1131  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76155   -13.25787   -14.68500     0.61320    -1.26399    -0.50391
  in kB     -27.40376   -26.40077   -29.24266     1.22108    -2.51701    -1.00345
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -27.404     -26.401     -29.243       1.221      -2.517      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10172      0.25545      6.51277        -0.028789      0.001547      0.001352
      0.39313     -4.01753      4.78339         0.032841      0.040978      0.005930
      1.39031     -3.04820      4.71998         0.162053     -0.103180     -0.013735
      1.01006     -1.98513      4.80042         0.094664      0.001376     -0.019503
     -2.05876      3.71777      8.64383         0.042615     -0.069779      0.001461
      2.06817     -3.17617      5.58236         0.027931     -0.049224      0.002820
     -5.04553     -1.68680      9.73480        -0.004798     -0.001313      0.003604
     -4.22725     -3.35447      7.84173        -0.009432      0.003083      0.002495
     -3.35378     -0.84626      7.87127        -0.006594      0.001756      0.000675
     -1.77805      0.13812      9.79208        -0.010231      0.007330     -0.002005
     -1.75789      1.37039      2.44270        -0.017722     -0.000998      0.016591
     -1.74145      1.14824      7.36076        -0.001170     -0.001880     -0.006800
     -0.94079      1.81286      4.90189         0.024499     -0.004421      0.000529
     -0.81481      3.52001      6.93003        -0.010910     -0.001852      0.008066
     -0.74981     -1.32668      7.78626        -0.003451      0.002742      0.005923
     -0.53053     -1.03709     11.88482        -0.004274      0.004264     -0.006939
     -4.40804      2.07934      9.67257        -0.038503      0.136098      0.012784
      0.70654     -3.49692      7.68614        -0.013183     -0.003594      0.008600
      0.83305      5.58024      6.67586        -0.001855     -0.007320     -0.003355
      0.78820      1.14609      2.93237         0.000277      0.018102     -0.030676
      0.89449     -1.84675      9.81405         0.006063      0.005858     -0.002863
      0.88159      1.45568      6.85367         0.002356      0.010780      0.025473
      1.44417     -4.94436      9.80446         0.017318      0.002532      0.002652
      1.91666     -1.18435      7.46828        -0.003960     -0.003170     -0.007936
      1.81305     -0.36016      4.87050        -0.089630      0.002255     -0.006349
     -2.08388      1.07737     12.21164        -0.019244     -0.001036     -0.002751
     -5.86299     -1.31154      7.24120        -0.008440     -0.000074      0.003395
     -1.76938      5.90270      7.24874         0.006057      0.006516      0.007459
     -0.59275     -5.69615      8.21953        -0.006846     -0.009168      0.058578
      3.68102      0.90880      6.66150        -0.009822     -0.005471     -0.040256
      4.53776      3.40851      6.97149        -0.012879     -0.000745     -0.008423
     -4.62323     -1.81254      8.16710        -0.012564      0.004664      0.003438
     -1.88475     -0.24085      8.19959        -0.011564      0.002448     -0.002700
     -1.87703     -0.30043     11.36450        -0.013135      0.000762     -0.006035
     -0.68309      5.05200      6.40076        -0.009281      0.000102      0.004335
     -0.58719      1.94612      6.49312         0.006322     -0.005520      0.001564
     -0.54612      1.96637      3.32990        -0.006070      0.004150     -0.009091
      0.72488     -1.93095      8.20432        -0.006382     -0.000380     -0.004418
      0.75747     -1.92836     11.42078        -0.008330      0.001096     -0.007377
      0.86358     -5.00357      8.29679        -0.010666     -0.001535      0.019362
      2.05483      0.25616      3.40246        -0.035027      0.013910     -0.008533
      4.91210      1.88261      6.47566        -0.008246     -0.001688     -0.007341
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66455986 eV

  ML energy  without entropy=     -320.66455986  ML energy(sigma->0) =     -320.66455986

      MLFF:  cpu time      0.0138: real time      0.0140
     LOOP+:  cpu time      0.0138: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.02856988 E(eV): -.32066456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1132  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76272   -13.26000   -14.68552     0.61112    -1.26368    -0.50386
  in kB     -27.40611   -26.40502   -29.24370     1.21694    -2.51640    -1.00334
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.68 kB
  Total+kin.   -27.406     -26.405     -29.244       1.217      -2.516      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10168      0.25545      6.51277        -0.028809      0.001515      0.001334
      0.39324     -4.01740      4.78341         0.032958      0.041037      0.005923
      1.39084     -3.04854      4.71993         0.162220     -0.103285     -0.013691
      1.01130     -1.98512      4.80016         0.094703      0.001308     -0.019468
     -2.05820      3.71685      8.64385         0.042614     -0.069799      0.001477
      2.06853     -3.17682      5.58239         0.027956     -0.049278      0.002827
     -5.04554     -1.68680      9.73481        -0.004806     -0.001362      0.003610
     -4.22727     -3.35446      7.84173        -0.009450      0.003090      0.002460
     -3.35379     -0.84625      7.87127        -0.006611      0.001761      0.000689
     -1.77808      0.13814      9.79208        -0.010237      0.007349     -0.002008
     -1.75793      1.37039      2.44274        -0.017746     -0.001012      0.016613
     -1.74145      1.14824      7.36074        -0.001175     -0.001893     -0.006823
     -0.94073      1.81285      4.90189         0.024504     -0.004377      0.000520
     -0.81483      3.52001      6.93005        -0.010899     -0.001862      0.008095
     -0.74982     -1.32668      7.78628        -0.003467      0.002732      0.005941
     -0.53054     -1.03708     11.88481        -0.004286      0.004265     -0.006949
     -4.40813      2.07967      9.67260        -0.038510      0.136391      0.012789
      0.70651     -3.49693      7.68616        -0.013188     -0.003596      0.008610
      0.83305      5.58023      6.67585        -0.001859     -0.007337     -0.003374
      0.78820      1.14614      2.93229         0.000277      0.018128     -0.030680
      0.89450     -1.84673      9.81404         0.006071      0.005860     -0.002863
      0.88159      1.45571      6.85373         0.002353      0.010772      0.025466
      1.44421     -4.94435      9.80447         0.017351      0.002532      0.002653
      1.91665     -1.18435      7.46826        -0.003961     -0.003158     -0.007905
      1.81282     -0.36015      4.87048        -0.089549      0.002182     -0.006385
     -2.08393      1.07736     12.21163        -0.019286     -0.001037     -0.002763
     -5.86301     -1.31154      7.24121        -0.008460     -0.000068      0.003407
     -1.76937      5.90271      7.24876         0.006056      0.006532      0.007441
     -0.59277     -5.69618      8.21967        -0.006866     -0.009158      0.058636
      3.68100      0.90879      6.66140        -0.009834     -0.005475     -0.040311
      4.53773      3.40851      6.97147        -0.012890     -0.000752     -0.008434
     -4.62325     -1.81253      8.16711        -0.012591      0.004663      0.003441
     -1.88477     -0.24084      8.19958        -0.011589      0.002451     -0.002700
     -1.87705     -0.30043     11.36449        -0.013164      0.000760     -0.006047
     -0.68310      5.05200      6.40077        -0.009299      0.000078      0.004351
     -0.58718      1.94611      6.49312         0.006318     -0.005510      0.001551
     -0.54613      1.96637      3.32989        -0.006093      0.004177     -0.009117
      0.72487     -1.93095      8.20431        -0.006394     -0.000382     -0.004419
      0.75746     -1.92836     11.42077        -0.008347      0.001092     -0.007382
      0.86356     -5.00357      8.29682        -0.010698     -0.001541      0.019392
      2.05478      0.25618      3.40244        -0.035064      0.013907     -0.008545
      4.91209      1.88260      6.47565        -0.008254     -0.001701     -0.007360
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66504424 eV

  ML energy  without entropy=     -320.66504424  ML energy(sigma->0) =     -320.66504424

      MLFF:  cpu time      0.0117: real time      0.0190
     LOOP+:  cpu time      0.0117: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.03056259 E(eV): -.32066504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1133  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76390   -13.26214   -14.68604     0.60904    -1.26337    -0.50380
  in kB     -27.40845   -26.40928   -29.24473     1.21280    -2.51579    -1.00324
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.69 kB
  Total+kin.   -27.408     -26.409     -29.245       1.213      -2.516      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10164      0.25546      6.51277        -0.028829      0.001483      0.001316
      0.39335     -4.01727      4.78343         0.033075      0.041095      0.005916
      1.39137     -3.04888      4.71989         0.162384     -0.103389     -0.013646
      1.01254     -1.98510      4.79991         0.094740      0.001240     -0.019431
     -2.05764      3.71594      8.64387         0.042613     -0.069817      0.001493
      2.06890     -3.17746      5.58243         0.027980     -0.049332      0.002833
     -5.04555     -1.68680      9.73481        -0.004815     -0.001412      0.003615
     -4.22730     -3.35445      7.84174        -0.009468      0.003096      0.002425
     -3.35381     -0.84625      7.87128        -0.006629      0.001767      0.000703
     -1.77810      0.13815      9.79207        -0.010242      0.007369     -0.002012
     -1.75797      1.37039      2.44278        -0.017770     -0.001026      0.016634
     -1.74145      1.14823      7.36072        -0.001179     -0.001906     -0.006847
     -0.94067      1.81284      4.90189         0.024509     -0.004333      0.000512
     -0.81486      3.52000      6.93007        -0.010887     -0.001872      0.008124
     -0.74983     -1.32667      7.78629        -0.003483      0.002723      0.005958
     -0.53055     -1.03707     11.88479        -0.004299      0.004266     -0.006959
     -4.40823      2.08001      9.67263        -0.038517      0.136683      0.012794
      0.70648     -3.49694      7.68618        -0.013192     -0.003598      0.008621
      0.83305      5.58021      6.67584        -0.001862     -0.007353     -0.003394
      0.78820      1.14618      2.93221         0.000277      0.018154     -0.030683
      0.89452     -1.84672      9.81403         0.006079      0.005861     -0.002863
      0.88160      1.45573      6.85379         0.002350      0.010764      0.025459
      1.44425     -4.94435      9.80448         0.017384      0.002532      0.002653
      1.91664     -1.18436      7.46824        -0.003961     -0.003145     -0.007875
      1.81260     -0.36015      4.87046        -0.089465      0.002108     -0.006421
     -2.08397      1.07736     12.21162        -0.019327     -0.001037     -0.002776
     -5.86303     -1.31154      7.24122        -0.008480     -0.000063      0.003419
     -1.76935      5.90273      7.24877         0.006055      0.006549      0.007422
     -0.59279     -5.69620      8.21981        -0.006887     -0.009148      0.058693
      3.68098      0.90878      6.66130        -0.009847     -0.005479     -0.040366
      4.53770      3.40851      6.97145        -0.012900     -0.000758     -0.008445
     -4.62327     -1.81252      8.16711        -0.012619      0.004661      0.003445
     -1.88478     -0.24084      8.19958        -0.011615      0.002455     -0.002701
     -1.87707     -0.30043     11.36448        -0.013193      0.000759     -0.006058
     -0.68312      5.05200      6.40078        -0.009317      0.000054      0.004366
     -0.58717      1.94610      6.49313         0.006314     -0.005499      0.001537
     -0.54614      1.96638      3.32988        -0.006115      0.004205     -0.009143
      0.72486     -1.93095      8.20430        -0.006406     -0.000383     -0.004420
      0.75744     -1.92836     11.42076        -0.008365      0.001088     -0.007387
      0.86355     -5.00357      8.29684        -0.010729     -0.001547      0.019422
      2.05473      0.25620      3.40243        -0.035100      0.013903     -0.008557
      4.91208      1.88260      6.47564        -0.008263     -0.001715     -0.007378
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66552897 eV

  ML energy  without entropy=     -320.66552897  ML energy(sigma->0) =     -320.66552897

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.03255482 E(eV): -.32066553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1134  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76508   -13.26429   -14.68655     0.60696    -1.26306    -0.50376
  in kB     -27.41079   -26.41355   -29.24575     1.20867    -2.51517    -1.00314
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.69 kB
  Total+kin.   -27.411     -26.413     -29.246       1.209      -2.515      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10160      0.25546      6.51278        -0.028848      0.001450      0.001297
      0.39345     -4.01713      4.78345         0.033194      0.041153      0.005909
      1.39190     -3.04922      4.71984         0.162547     -0.103491     -0.013601
      1.01378     -1.98508      4.79965         0.094775      0.001171     -0.019394
     -2.05708      3.71503      8.64389         0.042612     -0.069833      0.001509
      2.06926     -3.17811      5.58247         0.028005     -0.049384      0.002840
     -5.04556     -1.68681      9.73482        -0.004823     -0.001461      0.003621
     -4.22732     -3.35444      7.84175        -0.009486      0.003102      0.002391
     -3.35382     -0.84625      7.87128        -0.006647      0.001772      0.000717
     -1.77813      0.13817      9.79207        -0.010248      0.007388     -0.002015
     -1.75802      1.37038      2.44282        -0.017794     -0.001040      0.016655
     -1.74146      1.14823      7.36071        -0.001184     -0.001919     -0.006871
     -0.94061      1.81283      4.90189         0.024514     -0.004289      0.000503
     -0.81489      3.52000      6.93009        -0.010875     -0.001882      0.008153
     -0.74983     -1.32666      7.78631        -0.003499      0.002713      0.005976
     -0.53056     -1.03706     11.88477        -0.004311      0.004267     -0.006969
     -4.40832      2.08034      9.67266        -0.038523      0.136974      0.012799
      0.70645     -3.49695      7.68620        -0.013197     -0.003601      0.008632
      0.83304      5.58019      6.67584        -0.001866     -0.007369     -0.003413
      0.78820      1.14623      2.93214         0.000276      0.018179     -0.030685
      0.89453     -1.84670      9.81402         0.006086      0.005863     -0.002863
      0.88161      1.45576      6.85385         0.002347      0.010756      0.025451
      1.44430     -4.94434      9.80448         0.017417      0.002531      0.002653
      1.91663     -1.18437      7.46823        -0.003962     -0.003132     -0.007844
      1.81239     -0.36014      4.87045        -0.089380      0.002033     -0.006457
     -2.08402      1.07736     12.21162        -0.019368     -0.001038     -0.002788
     -5.86305     -1.31154      7.24122        -0.008501     -0.000058      0.003431
     -1.76934      5.90275      7.24879         0.006053      0.006565      0.007404
     -0.59280     -5.69622      8.21996        -0.006909     -0.009138      0.058750
      3.68095      0.90876      6.66121        -0.009860     -0.005483     -0.040420
      4.53766      3.40851      6.97143        -0.012911     -0.000765     -0.008456
     -4.62328     -1.81252      8.16712        -0.012646      0.004659      0.003448
     -1.88480     -0.24084      8.19957        -0.011640      0.002458     -0.002702
     -1.87709     -0.30042     11.36447        -0.013222      0.000757     -0.006069
     -0.68313      5.05200      6.40078        -0.009335      0.000030      0.004381
     -0.58716      1.94610      6.49313         0.006311     -0.005489      0.001523
     -0.54614      1.96638      3.32986        -0.006137      0.004232     -0.009168
      0.72485     -1.93095      8.20430        -0.006418     -0.000385     -0.004421
      0.75743     -1.92836     11.42075        -0.008382      0.001084     -0.007392
      0.86353     -5.00358      8.29687        -0.010760     -0.001553      0.019451
      2.05468      0.25622      3.40242        -0.035135      0.013898     -0.008568
      4.91207      1.88260      6.47563        -0.008271     -0.001729     -0.007396
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66601403 eV

  ML energy  without entropy=     -320.66601403  ML energy(sigma->0) =     -320.66601403

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.03454658 E(eV): -.32066601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1135  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76625   -13.26644   -14.68706     0.60489    -1.26275    -0.50371
  in kB     -27.41313   -26.41784   -29.24677     1.20453    -2.51455    -1.00306
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.69 kB
  Total+kin.   -27.413     -26.418     -29.247       1.204      -2.515      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10156      0.25546      6.51278        -0.028867      0.001417      0.001277
      0.39356     -4.01700      4.78346         0.033312      0.041209      0.005903
      1.39243     -3.04955      4.71980         0.162708     -0.103592     -0.013554
      1.01501     -1.98506      4.79940         0.094808      0.001102     -0.019356
     -2.05653      3.71411      8.64391         0.042610     -0.069847      0.001524
      2.06963     -3.17875      5.58250         0.028029     -0.049436      0.002847
     -5.04558     -1.68681      9.73483        -0.004832     -0.001510      0.003626
     -4.22734     -3.35444      7.84175        -0.009504      0.003108      0.002356
     -3.35384     -0.84624      7.87128        -0.006664      0.001777      0.000732
     -1.77815      0.13819      9.79206        -0.010254      0.007408     -0.002018
     -1.75806      1.37038      2.44286        -0.017818     -0.001053      0.016676
     -1.74146      1.14822      7.36069        -0.001189     -0.001931     -0.006895
     -0.94055      1.81282      4.90190         0.024518     -0.004245      0.000494
     -0.81491      3.51999      6.93011        -0.010862     -0.001892      0.008180
     -0.74984     -1.32666      7.78632        -0.003515      0.002704      0.005993
     -0.53057     -1.03705     11.88476        -0.004324      0.004267     -0.006979
     -4.40841      2.08068      9.67269        -0.038527      0.137265      0.012803
      0.70641     -3.49696      7.68622        -0.013201     -0.003603      0.008642
      0.83304      5.58017      6.67583        -0.001870     -0.007386     -0.003433
      0.78820      1.14627      2.93206         0.000276      0.018204     -0.030688
      0.89455     -1.84669      9.81402         0.006093      0.005865     -0.002863
      0.88161      1.45579      6.85392         0.002345      0.010747      0.025444
      1.44434     -4.94433      9.80449         0.017449      0.002531      0.002653
      1.91662     -1.18438      7.46821        -0.003962     -0.003118     -0.007814
      1.81217     -0.36013      4.87043        -0.089292      0.001957     -0.006492
     -2.08407      1.07736     12.21161        -0.019409     -0.001038     -0.002801
     -5.86307     -1.31154      7.24123        -0.008521     -0.000053      0.003443
     -1.76932      5.90276      7.24881         0.006051      0.006580      0.007385
     -0.59282     -5.69624      8.22010        -0.006930     -0.009128      0.058806
      3.68093      0.90875      6.66111        -0.009872     -0.005487     -0.040474
      4.53763      3.40850      6.97141        -0.012921     -0.000771     -0.008468
     -4.62330     -1.81251      8.16712        -0.012673      0.004658      0.003452
     -1.88481     -0.24083      8.19957        -0.011665      0.002462     -0.002703
     -1.87711     -0.30042     11.36446        -0.013252      0.000756     -0.006080
     -0.68314      5.05200      6.40079        -0.009353      0.000006      0.004396
     -0.58716      1.94609      6.49313         0.006307     -0.005479      0.001509
     -0.54615      1.96639      3.32985        -0.006159      0.004260     -0.009194
      0.72485     -1.93095      8.20429        -0.006430     -0.000387     -0.004421
      0.75742     -1.92836     11.42074        -0.008400      0.001081     -0.007397
      0.86352     -5.00358      8.29690        -0.010792     -0.001559      0.019481
      2.05463      0.25624      3.40241        -0.035170      0.013893     -0.008578
      4.91205      1.88260      6.47562        -0.008279     -0.001743     -0.007414
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66649943 eV

  ML energy  without entropy=     -320.66649943  ML energy(sigma->0) =     -320.66649943

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.03653788 E(eV): -.32066650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1136  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76743   -13.26860   -14.68757     0.60282    -1.26243    -0.50367
  in kB     -27.41547   -26.42213   -29.24778     1.20041    -2.51392    -1.00297
  external pressure =      -27.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.70 kB
  Total+kin.   -27.415     -26.422     -29.248       1.200      -2.514      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10152      0.25546      6.51278        -0.028885      0.001383      0.001257
      0.39367     -4.01686      4.78348         0.033432      0.041265      0.005896
      1.39296     -3.04989      4.71975         0.162868     -0.103690     -0.013507
      1.01625     -1.98505      4.79914         0.094839      0.001032     -0.019318
     -2.05597      3.71320      8.64393         0.042607     -0.069859      0.001540
      2.07000     -3.17940      5.58254         0.028053     -0.049486      0.002854
     -5.04559     -1.68681      9.73484        -0.004841     -0.001559      0.003631
     -4.22737     -3.35443      7.84176        -0.009522      0.003115      0.002321
     -3.35386     -0.84624      7.87128        -0.006682      0.001782      0.000746
     -1.77818      0.13821      9.79206        -0.010259      0.007427     -0.002021
     -1.75811      1.37038      2.44290        -0.017841     -0.001067      0.016697
     -1.74146      1.14822      7.36067        -0.001194     -0.001944     -0.006919
     -0.94049      1.81281      4.90190         0.024523     -0.004201      0.000485
     -0.81494      3.51999      6.93013        -0.010849     -0.001901      0.008208
     -0.74985     -1.32665      7.78634        -0.003532      0.002694      0.006011
     -0.53058     -1.03704     11.88474        -0.004337      0.004268     -0.006989
     -4.40851      2.08101      9.67272        -0.038531      0.137555      0.012806
      0.70638     -3.49697      7.68625        -0.013206     -0.003605      0.008653
      0.83303      5.58015      6.67582        -0.001873     -0.007401     -0.003452
      0.78820      1.14632      2.93199         0.000276      0.018228     -0.030690
      0.89456     -1.84667      9.81401         0.006101      0.005867     -0.002863
      0.88162      1.45581      6.85398         0.002342      0.010738      0.025436
      1.44438     -4.94433      9.80449         0.017481      0.002531      0.002654
      1.91661     -1.18438      7.46819        -0.003962     -0.003105     -0.007784
      1.81195     -0.36013      4.87042        -0.089202      0.001881     -0.006528
     -2.08412      1.07735     12.21160        -0.019450     -0.001039     -0.002813
     -5.86309     -1.31154      7.24124        -0.008541     -0.000048      0.003455
     -1.76931      5.90278      7.24883         0.006049      0.006596      0.007366
     -0.59284     -5.69627      8.22024        -0.006952     -0.009118      0.058862
      3.68090      0.90874      6.66101        -0.009884     -0.005491     -0.040527
      4.53760      3.40850      6.97139        -0.012931     -0.000778     -0.008479
     -4.62332     -1.81250      8.16713        -0.012700      0.004656      0.003455
     -1.88483     -0.24083      8.19957        -0.011691      0.002466     -0.002703
     -1.87713     -0.30042     11.36445        -0.013281      0.000755     -0.006091
     -0.68315      5.05200      6.40079        -0.009371     -0.000017      0.004411
     -0.58715      1.94608      6.49313         0.006303     -0.005469      0.001496
     -0.54616      1.96640      3.32984        -0.006181      0.004287     -0.009220
      0.72484     -1.93095      8.20428        -0.006442     -0.000389     -0.004421
      0.75741     -1.92836     11.42073        -0.008418      0.001077     -0.007402
      0.86350     -5.00358      8.29692        -0.010823     -0.001565      0.019510
      2.05458      0.25626      3.40240        -0.035204      0.013887     -0.008588
      4.91204      1.88259      6.47561        -0.008288     -0.001757     -0.007433
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66698515 eV

  ML energy  without entropy=     -320.66698515  ML energy(sigma->0) =     -320.66698515

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.03852874 E(eV): -.32066699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1137  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76860   -13.27076   -14.68808     0.60074    -1.26212    -0.50363
  in kB     -27.41780   -26.42644   -29.24879     1.19628    -2.51329    -1.00289
  external pressure =      -27.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.70 kB
  Total+kin.   -27.418     -26.426     -29.249       1.196      -2.513      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10147      0.25546      6.51278        -0.028903      0.001348      0.001236
      0.39378     -4.01673      4.78350         0.033552      0.041320      0.005889
      1.39349     -3.05023      4.71971         0.163026     -0.103786     -0.013458
      1.01749     -1.98504      4.79889         0.094867      0.000962     -0.019278
     -2.05541      3.71229      8.64395         0.042604     -0.069869      0.001556
      2.07036     -3.18004      5.58258         0.028077     -0.049536      0.002860
     -5.04560     -1.68682      9.73485        -0.004850     -0.001608      0.003636
     -4.22739     -3.35442      7.84176        -0.009540      0.003121      0.002286
     -3.35387     -0.84623      7.87128        -0.006700      0.001788      0.000760
     -1.77821      0.13823      9.79205        -0.010265      0.007447     -0.002025
     -1.75815      1.37038      2.44294        -0.017865     -0.001081      0.016718
     -1.74147      1.14821      7.36066        -0.001199     -0.001956     -0.006942
     -0.94043      1.81280      4.90190         0.024527     -0.004158      0.000476
     -0.81497      3.51998      6.93015        -0.010835     -0.001911      0.008234
     -0.74986     -1.32664      7.78635        -0.003548      0.002685      0.006028
     -0.53059     -1.03703     11.88472        -0.004349      0.004269     -0.007000
     -4.40860      2.08135      9.67275        -0.038535      0.137845      0.012810
      0.70635     -3.49698      7.68627        -0.013210     -0.003608      0.008663
      0.83303      5.58014      6.67581        -0.001877     -0.007417     -0.003471
      0.78820      1.14636      2.93191         0.000276      0.018252     -0.030691
      0.89458     -1.84666      9.81400         0.006108      0.005868     -0.002863
      0.88162      1.45584      6.85404         0.002339      0.010729      0.025428
      1.44442     -4.94432      9.80450         0.017513      0.002530      0.002654
      1.91661     -1.18439      7.46817        -0.003961     -0.003091     -0.007754
      1.81173     -0.36012      4.87040        -0.089110      0.001803     -0.006563
     -2.08416      1.07735     12.21160        -0.019491     -0.001039     -0.002826
     -5.86311     -1.31154      7.24125        -0.008562     -0.000043      0.003467
     -1.76929      5.90279      7.24885         0.006047      0.006611      0.007346
     -0.59285     -5.69629      8.22039        -0.006974     -0.009109      0.058916
      3.68088      0.90872      6.66091        -0.009897     -0.005495     -0.040580
      4.53757      3.40850      6.97137        -0.012942     -0.000784     -0.008490
     -4.62334     -1.81250      8.16713        -0.012728      0.004654      0.003459
     -1.88485     -0.24083      8.19956        -0.011716      0.002470     -0.002704
     -1.87715     -0.30042     11.36445        -0.013310      0.000754     -0.006102
     -0.68317      5.05200      6.40080        -0.009388     -0.000041      0.004425
     -0.58714      1.94607      6.49313         0.006299     -0.005459      0.001482
     -0.54617      1.96640      3.32983        -0.006203      0.004314     -0.009246
      0.72483     -1.93096      8.20428        -0.006454     -0.000390     -0.004422
      0.75740     -1.92835     11.42072        -0.008436      0.001073     -0.007407
      0.86349     -5.00358      8.29695        -0.010855     -0.001571      0.019540
      2.05453      0.25628      3.40238        -0.035238      0.013880     -0.008597
      4.91203      1.88259      6.47560        -0.008296     -0.001771     -0.007451
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66747119 eV

  ML energy  without entropy=     -320.66747119  ML energy(sigma->0) =     -320.66747119

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.04051916 E(eV): -.32066747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1138  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76977   -13.27293   -14.68858     0.59867    -1.26180    -0.50360
  in kB     -27.42014   -26.43076   -29.24979     1.19216    -2.51265    -1.00282
  external pressure =      -27.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.70 kB
  Total+kin.   -27.420     -26.431     -29.250       1.192      -2.513      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10143      0.25547      6.51278        -0.028921      0.001313      0.001214
      0.39389     -4.01659      4.78352         0.033674      0.041373      0.005883
      1.39402     -3.05057      4.71966         0.163181     -0.103880     -0.013408
      1.01873     -1.98502      4.79864         0.094893      0.000892     -0.019238
     -2.05486      3.71138      8.64397         0.042600     -0.069878      0.001573
      2.07073     -3.18069      5.58262         0.028101     -0.049585      0.002867
     -5.04561     -1.68682      9.73486        -0.004859     -0.001656      0.003641
     -4.22741     -3.35441      7.84177        -0.009558      0.003127      0.002251
     -3.35389     -0.84623      7.87128        -0.006718      0.001793      0.000774
     -1.77823      0.13824      9.79205        -0.010270      0.007467     -0.002028
     -1.75819      1.37037      2.44298        -0.017889     -0.001095      0.016738
     -1.74147      1.14821      7.36064        -0.001204     -0.001968     -0.006966
     -0.94037      1.81279      4.90190         0.024531     -0.004114      0.000468
     -0.81499      3.51998      6.93017        -0.010820     -0.001921      0.008260
     -0.74987     -1.32664      7.78637        -0.003564      0.002675      0.006046
     -0.53060     -1.03702     11.88470        -0.004362      0.004270     -0.007010
     -4.40870      2.08169      9.67279        -0.038537      0.138133      0.012812
      0.70632     -3.49698      7.68629        -0.013215     -0.003610      0.008673
      0.83302      5.58012      6.67580        -0.001881     -0.007433     -0.003491
      0.78820      1.14640      2.93184         0.000275      0.018276     -0.030692
      0.89459     -1.84665      9.81400         0.006115      0.005870     -0.002862
      0.88163      1.45587      6.85410         0.002336      0.010719      0.025420
      1.44447     -4.94431      9.80451         0.017545      0.002530      0.002654
      1.91660     -1.18440      7.46815        -0.003961     -0.003078     -0.007724
      1.81151     -0.36012      4.87039        -0.089015      0.001724     -0.006599
     -2.08421      1.07735     12.21159        -0.019532     -0.001039     -0.002838
     -5.86313     -1.31154      7.24126        -0.008582     -0.000037      0.003478
     -1.76928      5.90281      7.24886         0.006045      0.006626      0.007327
     -0.59287     -5.69631      8.22053        -0.006995     -0.009099      0.058970
      3.68085      0.90871      6.66081        -0.009909     -0.005498     -0.040632
      4.53754      3.40850      6.97134        -0.012952     -0.000791     -0.008501
     -4.62335     -1.81249      8.16714        -0.012755      0.004652      0.003462
     -1.88486     -0.24082      8.19956        -0.011742      0.002473     -0.002705
     -1.87716     -0.30042     11.36444        -0.013340      0.000753     -0.006113
     -0.68318      5.05200      6.40081        -0.009406     -0.000065      0.004439
     -0.58713      1.94607      6.49314         0.006295     -0.005449      0.001467
     -0.54618      1.96641      3.32981        -0.006225      0.004341     -0.009272
      0.72482     -1.93096      8.20427        -0.006466     -0.000392     -0.004422
      0.75739     -1.92835     11.42071        -0.008453      0.001069     -0.007413
      0.86347     -5.00358      8.29698        -0.010887     -0.001577      0.019569
      2.05448      0.25629      3.40237        -0.035272      0.013873     -0.008605
      4.91202      1.88259      6.47559        -0.008305     -0.001784     -0.007469
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66795756 eV

  ML energy  without entropy=     -320.66795756  ML energy(sigma->0) =     -320.66795756

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.04250916 E(eV): -.32066796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1139  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77094   -13.27510   -14.68908     0.59661    -1.26148    -0.50356
  in kB     -27.42247   -26.43509   -29.25079     1.18804    -2.51201    -1.00276
  external pressure =      -27.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.70 kB
  Total+kin.   -27.422     -26.435     -29.251       1.188      -2.512      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10139      0.25547      6.51279        -0.028938      0.001278      0.001191
      0.39400     -4.01646      4.78354         0.033795      0.041426      0.005876
      1.39455     -3.05091      4.71962         0.163335     -0.103973     -0.013358
      1.01996     -1.98501      4.79839         0.094917      0.000821     -0.019197
     -2.05430      3.71047      8.64399         0.042596     -0.069884      0.001589
      2.07109     -3.18134      5.58265         0.028125     -0.049632      0.002874
     -5.04562     -1.68682      9.73487        -0.004868     -0.001705      0.003646
     -4.22744     -3.35441      7.84177        -0.009576      0.003133      0.002216
     -3.35391     -0.84622      7.87129        -0.006736      0.001798      0.000788
     -1.77826      0.13826      9.79204        -0.010276      0.007486     -0.002031
     -1.75824      1.37037      2.44302        -0.017912     -0.001109      0.016759
     -1.74147      1.14820      7.36062        -0.001209     -0.001981     -0.006989
     -0.94031      1.81278      4.90190         0.024535     -0.004071      0.000459
     -0.81502      3.51998      6.93019        -0.010805     -0.001931      0.008286
     -0.74988     -1.32663      7.78638        -0.003581      0.002666      0.006063
     -0.53061     -1.03701     11.88469        -0.004375      0.004270     -0.007020
     -4.40879      2.08202      9.67282        -0.038538      0.138421      0.012815
      0.70628     -3.49699      7.68631        -0.013219     -0.003612      0.008684
      0.83302      5.58010      6.67579        -0.001885     -0.007448     -0.003510
      0.78820      1.14645      2.93176         0.000275      0.018299     -0.030692
      0.89461     -1.84663      9.81399         0.006122      0.005871     -0.002862
      0.88164      1.45589      6.85416         0.002333      0.010708      0.025411
      1.44451     -4.94431      9.80451         0.017577      0.002530      0.002654
      1.91659     -1.18441      7.46813        -0.003960     -0.003064     -0.007694
      1.81129     -0.36012      4.87037        -0.088918      0.001644     -0.006634
     -2.08426      1.07735     12.21158        -0.019573     -0.001039     -0.002851
     -5.86315     -1.31154      7.24127        -0.008603     -0.000032      0.003490
     -1.76926      5.90283      7.24888         0.006042      0.006641      0.007307
     -0.59289     -5.69633      8.22068        -0.007017     -0.009089      0.059023
      3.68083      0.90869      6.66071        -0.009921     -0.005502     -0.040684
      4.53751      3.40850      6.97132        -0.012962     -0.000797     -0.008512
     -4.62337     -1.81248      8.16714        -0.012783      0.004651      0.003465
     -1.88488     -0.24082      8.19956        -0.011767      0.002477     -0.002705
     -1.87718     -0.30042     11.36443        -0.013369      0.000752     -0.006124
     -0.68319      5.05200      6.40081        -0.009423     -0.000089      0.004454
     -0.58712      1.94606      6.49314         0.006291     -0.005439      0.001453
     -0.54619      1.96641      3.32980        -0.006246      0.004368     -0.009298
      0.72481     -1.93096      8.20427        -0.006478     -0.000394     -0.004422
      0.75737     -1.92835     11.42070        -0.008471      0.001066     -0.007418
      0.86346     -5.00359      8.29701        -0.010919     -0.001584      0.019597
      2.05444      0.25631      3.40236        -0.035305      0.013865     -0.008613
      4.91201      1.88259      6.47558        -0.008314     -0.001798     -0.007487
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66844424 eV

  ML energy  without entropy=     -320.66844424  ML energy(sigma->0) =     -320.66844424

      MLFF:  cpu time      0.0098: real time      0.0164
     LOOP+:  cpu time      0.0098: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.04449875 E(eV): -.32066844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1140  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77211   -13.27728   -14.68958     0.59454    -1.26115    -0.50353
  in kB     -27.42480   -26.43943   -29.25178     1.18392    -2.51137    -1.00270
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -27.425     -26.439     -29.252       1.184      -2.511      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10135      0.25547      6.51279        -0.028954      0.001242      0.001168
      0.39411     -4.01632      4.78356         0.033918      0.041478      0.005869
      1.39508     -3.05124      4.71958         0.163488     -0.104063     -0.013306
      1.02120     -1.98500      4.79814         0.094939      0.000751     -0.019154
     -2.05375      3.70956      8.64401         0.042591     -0.069889      0.001605
      2.07146     -3.18198      5.58269         0.028149     -0.049679      0.002881
     -5.04563     -1.68683      9.73488        -0.004877     -0.001753      0.003651
     -4.22746     -3.35440      7.84178        -0.009594      0.003139      0.002180
     -3.35392     -0.84622      7.87129        -0.006753      0.001804      0.000802
     -1.77828      0.13828      9.79204        -0.010281      0.007506     -0.002034
     -1.75828      1.37037      2.44307        -0.017936     -0.001122      0.016779
     -1.74147      1.14820      7.36061        -0.001215     -0.001993     -0.007013
     -0.94025      1.81277      4.90190         0.024538     -0.004028      0.000449
     -0.81505      3.51997      6.93021        -0.010790     -0.001941      0.008311
     -0.74989     -1.32662      7.78640        -0.003597      0.002656      0.006081
     -0.53062     -1.03700     11.88467        -0.004388      0.004271     -0.007030
     -4.40889      2.08236      9.67285        -0.038538      0.138709      0.012817
      0.70625     -3.49700      7.68633        -0.013224     -0.003614      0.008694
      0.83301      5.58008      6.67579        -0.001888     -0.007464     -0.003529
      0.78820      1.14649      2.93169         0.000275      0.018322     -0.030692
      0.89462     -1.84662      9.81398         0.006129      0.005873     -0.002862
      0.88164      1.45592      6.85423         0.002330      0.010697      0.025402
      1.44455     -4.94430      9.80452         0.017609      0.002529      0.002654
      1.91658     -1.18441      7.46811        -0.003959     -0.003050     -0.007665
      1.81108     -0.36011      4.87035        -0.088819      0.001564     -0.006669
     -2.08431      1.07734     12.21157        -0.019613     -0.001039     -0.002863
     -5.86317     -1.31154      7.24127        -0.008623     -0.000027      0.003502
     -1.76925      5.90284      7.24890         0.006039      0.006656      0.007287
     -0.59291     -5.69635      8.22082        -0.007040     -0.009080      0.059076
      3.68081      0.90868      6.66061        -0.009933     -0.005506     -0.040735
      4.53748      3.40849      6.97130        -0.012973     -0.000803     -0.008523
     -4.62339     -1.81248      8.16715        -0.012810      0.004649      0.003469
     -1.88490     -0.24081      8.19955        -0.011792      0.002481     -0.002706
     -1.87720     -0.30042     11.36442        -0.013398      0.000752     -0.006135
     -0.68321      5.05200      6.40082        -0.009440     -0.000112      0.004468
     -0.58711      1.94605      6.49314         0.006288     -0.005429      0.001439
     -0.54620      1.96642      3.32979        -0.006268      0.004394     -0.009324
      0.72480     -1.93096      8.20426        -0.006491     -0.000396     -0.004422
      0.75736     -1.92835     11.42069        -0.008489      0.001062     -0.007423
      0.86344     -5.00359      8.29703        -0.010951     -0.001590      0.019626
      2.05439      0.25633      3.40235        -0.035337      0.013856     -0.008620
      4.91200      1.88259      6.47557        -0.008322     -0.001812     -0.007505
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66893123 eV

  ML energy  without entropy=     -320.66893123  ML energy(sigma->0) =     -320.66893123

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.04648794 E(eV): -.32066893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1141  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77328   -13.27947   -14.69007     0.59248    -1.26083    -0.50351
  in kB     -27.42713   -26.44379   -29.25276     1.17981    -2.51072    -1.00265
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -27.427     -26.444     -29.253       1.180      -2.511      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10131      0.25547      6.51279        -0.028970      0.001206      0.001144
      0.39422     -4.01619      4.78358         0.034041      0.041528      0.005863
      1.39561     -3.05158      4.71953         0.163638     -0.104152     -0.013253
      1.02244     -1.98499      4.79789         0.094959      0.000680     -0.019111
     -2.05319      3.70865      8.64403         0.042586     -0.069891      0.001621
      2.07183     -3.18263      5.58273         0.028173     -0.049724      0.002888
     -5.04565     -1.68683      9.73489        -0.004886     -0.001802      0.003656
     -4.22748     -3.35439      7.84179        -0.009612      0.003145      0.002145
     -3.35394     -0.84622      7.87129        -0.006771      0.001809      0.000817
     -1.77831      0.13830      9.79203        -0.010287      0.007526     -0.002037
     -1.75832      1.37037      2.44311        -0.017959     -0.001136      0.016800
     -1.74148      1.14819      7.36059        -0.001220     -0.002005     -0.007036
     -0.94019      1.81276      4.90190         0.024541     -0.003985      0.000440
     -0.81507      3.51997      6.93023        -0.010773     -0.001951      0.008335
     -0.74990     -1.32662      7.78641        -0.003613      0.002647      0.006098
     -0.53063     -1.03699     11.88465        -0.004400      0.004272     -0.007040
     -4.40898      2.08270      9.67288        -0.038538      0.138995      0.012819
      0.70622     -3.49701      7.68635        -0.013228     -0.003616      0.008704
      0.83301      5.58006      6.67578        -0.001892     -0.007479     -0.003549
      0.78820      1.14654      2.93161         0.000275      0.018345     -0.030692
      0.89464     -1.84660      9.81398         0.006136      0.005874     -0.002862
      0.88165      1.45594      6.85429         0.002327      0.010686      0.025394
      1.44460     -4.94430      9.80453         0.017640      0.002528      0.002654
      1.91657     -1.18442      7.46809        -0.003958     -0.003036     -0.007635
      1.81086     -0.36011      4.87034        -0.088718      0.001482     -0.006704
     -2.08435      1.07734     12.21157        -0.019653     -0.001039     -0.002876
     -5.86320     -1.31154      7.24128        -0.008644     -0.000022      0.003514
     -1.76924      5.90286      7.24892         0.006036      0.006670      0.007267
     -0.59292     -5.69638      8.22096        -0.007062     -0.009070      0.059128
      3.68078      0.90867      6.66051        -0.009945     -0.005510     -0.040786
      4.53744      3.40849      6.97128        -0.012983     -0.000810     -0.008535
     -4.62341     -1.81247      8.16715        -0.012838      0.004647      0.003472
     -1.88491     -0.24081      8.19955        -0.011818      0.002485     -0.002706
     -1.87722     -0.30042     11.36441        -0.013428      0.000751     -0.006145
     -0.68322      5.05200      6.40083        -0.009457     -0.000136      0.004481
     -0.58710      1.94604      6.49314         0.006284     -0.005419      0.001425
     -0.54620      1.96643      3.32977        -0.006289      0.004421     -0.009350
      0.72479     -1.93096      8.20425        -0.006503     -0.000397     -0.004422
      0.75735     -1.92835     11.42068        -0.008507      0.001058     -0.007428
      0.86343     -5.00359      8.29706        -0.010983     -0.001596      0.019655
      2.05434      0.25635      3.40234        -0.035369      0.013846     -0.008627
      4.91198      1.88258      6.47556        -0.008331     -0.001826     -0.007524
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66941853 eV

  ML energy  without entropy=     -320.66941853  ML energy(sigma->0) =     -320.66941853

      MLFF:  cpu time      0.0100: real time      0.0173
     LOOP+:  cpu time      0.0100: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.04847674 E(eV): -.32066942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1142  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77445   -13.28166   -14.69056     0.59041    -1.26050    -0.50348
  in kB     -27.42945   -26.44815   -29.25374     1.17571    -2.51007    -1.00260
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -27.429     -26.448     -29.254       1.176      -2.510      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10126      0.25547      6.51279        -0.028985      0.001169      0.001119
      0.39433     -4.01606      4.78360         0.034165      0.041578      0.005856
      1.39614     -3.05192      4.71949         0.163787     -0.104239     -0.013200
      1.02367     -1.98498      4.79764         0.094976      0.000608     -0.019068
     -2.05264      3.70774      8.64405         0.042580     -0.069892      0.001637
      2.07219     -3.18327      5.58277         0.028196     -0.049769      0.002896
     -5.04566     -1.68684      9.73489        -0.004895     -0.001850      0.003660
     -4.22751     -3.35438      7.84179        -0.009630      0.003151      0.002110
     -3.35396     -0.84621      7.87129        -0.006789      0.001814      0.000831
     -1.77833      0.13832      9.79203        -0.010292      0.007545     -0.002041
     -1.75837      1.37036      2.44315        -0.017983     -0.001149      0.016820
     -1.74148      1.14819      7.36057        -0.001226     -0.002017     -0.007059
     -0.94013      1.81275      4.90190         0.024545     -0.003943      0.000431
     -0.81510      3.51996      6.93025        -0.010757     -0.001961      0.008359
     -0.74990     -1.32661      7.78643        -0.003630      0.002637      0.006116
     -0.53065     -1.03698     11.88464        -0.004413      0.004273     -0.007050
     -4.40907      2.08304      9.67291        -0.038536      0.139281      0.012820
      0.70619     -3.49702      7.68637        -0.013233     -0.003618      0.008714
      0.83300      5.58005      6.67577        -0.001896     -0.007494     -0.003568
      0.78820      1.14658      2.93154         0.000275      0.018367     -0.030691
      0.89465     -1.84659      9.81397         0.006143      0.005875     -0.002862
      0.88165      1.45597      6.85435         0.002324      0.010675      0.025384
      1.44464     -4.94429      9.80453         0.017671      0.002528      0.002654
      1.91656     -1.18443      7.46807        -0.003957     -0.003022     -0.007605
      1.81064     -0.36010      4.87032        -0.088615      0.001400     -0.006739
     -2.08440      1.07734     12.21156        -0.019694     -0.001039     -0.002888
     -5.86322     -1.31154      7.24129        -0.008664     -0.000016      0.003526
     -1.76922      5.90287      7.24894         0.006033      0.006685      0.007247
     -0.59294     -5.69640      8.22111        -0.007084     -0.009060      0.059179
      3.68076      0.90865      6.66041        -0.009957     -0.005513     -0.040837
      4.53741      3.40849      6.97126        -0.012993     -0.000816     -0.008546
     -4.62342     -1.81246      8.16716        -0.012865      0.004645      0.003475
     -1.88493     -0.24081      8.19954        -0.011843      0.002489     -0.002707
     -1.87724     -0.30042     11.36440        -0.013457      0.000751     -0.006156
     -0.68323      5.05200      6.40083        -0.009474     -0.000159      0.004495
     -0.58709      1.94604      6.49314         0.006280     -0.005409      0.001410
     -0.54621      1.96643      3.32976        -0.006311      0.004448     -0.009376
      0.72478     -1.93096      8.20425        -0.006515     -0.000399     -0.004422
      0.75734     -1.92835     11.42067        -0.008525      0.001055     -0.007433
      0.86341     -5.00359      8.29709        -0.011015     -0.001602      0.019683
      2.05429      0.25637      3.40232        -0.035401      0.013836     -0.008633
      4.91197      1.88258      6.47555        -0.008340     -0.001840     -0.007542
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.66990614 eV

  ML energy  without entropy=     -320.66990614  ML energy(sigma->0) =     -320.66990614

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.05046517 E(eV): -.32066991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1143  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77561   -13.28386   -14.69105     0.58835    -1.26017    -0.50346
  in kB     -27.43178   -26.45253   -29.25471     1.17160    -2.50941    -1.00256
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.71 kB
  Total+kin.   -27.432     -26.452     -29.255       1.172      -2.509      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10122      0.25548      6.51279        -0.029000      0.001132      0.001093
      0.39444     -4.01592      4.78362         0.034290      0.041627      0.005850
      1.39668     -3.05226      4.71945         0.163934     -0.104324     -0.013145
      1.02491     -1.98497      4.79739         0.094991      0.000537     -0.019023
     -2.05208      3.70683      8.64407         0.042574     -0.069890      0.001653
      2.07256     -3.18392      5.58280         0.028220     -0.049812      0.002903
     -5.04567     -1.68684      9.73490        -0.004904     -0.001898      0.003665
     -4.22753     -3.35437      7.84180        -0.009649      0.003157      0.002074
     -3.35397     -0.84621      7.87129        -0.006807      0.001820      0.000845
     -1.77836      0.13834      9.79202        -0.010298      0.007565     -0.002044
     -1.75841      1.37036      2.44319        -0.018006     -0.001163      0.016840
     -1.74148      1.14818      7.36056        -0.001232     -0.002029     -0.007083
     -0.94007      1.81274      4.90190         0.024548     -0.003900      0.000422
     -0.81513      3.51996      6.93027        -0.010739     -0.001971      0.008382
     -0.74991     -1.32660      7.78644        -0.003646      0.002628      0.006133
     -0.53066     -1.03697     11.88462        -0.004426      0.004274     -0.007060
     -4.40917      2.08338      9.67294        -0.038534      0.139566      0.012821
      0.70615     -3.49703      7.68639        -0.013237     -0.003620      0.008724
      0.83300      5.58003      6.67576        -0.001900     -0.007509     -0.003587
      0.78820      1.14663      2.93146         0.000274      0.018388     -0.030689
      0.89467     -1.84657      9.81396         0.006150      0.005877     -0.002861
      0.88166      1.45600      6.85441         0.002321      0.010663      0.025375
      1.44468     -4.94428      9.80454         0.017702      0.002527      0.002654
      1.91655     -1.18444      7.46805        -0.003956     -0.003008     -0.007576
      1.81043     -0.36010      4.87030        -0.088509      0.001316     -0.006774
     -2.08445      1.07734     12.21155        -0.019734     -0.001038     -0.002901
     -5.86324     -1.31154      7.24130        -0.008685     -0.000011      0.003538
     -1.76921      5.90289      7.24895         0.006030      0.006699      0.007227
     -0.59296     -5.69642      8.22125        -0.007106     -0.009051      0.059229
      3.68073      0.90864      6.66031        -0.009969     -0.005517     -0.040886
      4.53738      3.40849      6.97124        -0.013003     -0.000823     -0.008557
     -4.62344     -1.81246      8.16716        -0.012893      0.004644      0.003478
     -1.88494     -0.24080      8.19954        -0.011869      0.002492     -0.002707
     -1.87726     -0.30041     11.36439        -0.013486      0.000751     -0.006166
     -0.68325      5.05200      6.40084        -0.009491     -0.000183      0.004509
     -0.58709      1.94603      6.49315         0.006276     -0.005400      0.001396
     -0.54622      1.96644      3.32975        -0.006332      0.004474     -0.009401
      0.72477     -1.93096      8.20424        -0.006527     -0.000400     -0.004422
      0.75733     -1.92834     11.42066        -0.008543      0.001051     -0.007438
      0.86340     -5.00360      8.29712        -0.011047     -0.001608      0.019711
      2.05424      0.25639      3.40231        -0.035432      0.013825     -0.008638
      4.91196      1.88258      6.47553        -0.008350     -0.001854     -0.007560
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67039405 eV

  ML energy  without entropy=     -320.67039405  ML energy(sigma->0) =     -320.67039405

      MLFF:  cpu time      0.0100: real time      0.0141
     LOOP+:  cpu time      0.0100: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.05245324 E(eV): -.32067039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1144  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77678   -13.28607   -14.69154     0.58629    -1.25984    -0.50345
  in kB     -27.43410   -26.45692   -29.25568     1.16750    -2.50875    -1.00253
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.72 kB
  Total+kin.   -27.434     -26.457     -29.256       1.167      -2.509      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10118      0.25548      6.51279        -0.029015      0.001094      0.001067
      0.39455     -4.01579      4.78364         0.034415      0.041675      0.005844
      1.39721     -3.05260      4.71940         0.164079     -0.104407     -0.013089
      1.02614     -1.98496      4.79714         0.095004      0.000465     -0.018978
     -2.05153      3.70592      8.64410         0.042567     -0.069887      0.001670
      2.07293     -3.18457      5.58284         0.028243     -0.049855      0.002910
     -5.04568     -1.68685      9.73491        -0.004913     -0.001946      0.003669
     -4.22755     -3.35437      7.84180        -0.009667      0.003163      0.002039
     -3.35399     -0.84620      7.87130        -0.006825      0.001825      0.000859
     -1.77838      0.13835      9.79202        -0.010303      0.007585     -0.002047
     -1.75846      1.37036      2.44323        -0.018029     -0.001176      0.016859
     -1.74149      1.14818      7.36054        -0.001238     -0.002041     -0.007106
     -0.94001      1.81273      4.90191         0.024550     -0.003858      0.000413
     -0.81515      3.51995      6.93029        -0.010722     -0.001981      0.008405
     -0.74992     -1.32660      7.78645        -0.003663      0.002618      0.006150
     -0.53067     -1.03696     11.88460        -0.004439      0.004274     -0.007070
     -4.40926      2.08372      9.67297        -0.038531      0.139850      0.012821
      0.70612     -3.49704      7.68641        -0.013242     -0.003622      0.008733
      0.83300      5.58001      6.67575        -0.001904     -0.007523     -0.003606
      0.78820      1.14667      2.93139         0.000274      0.018410     -0.030688
      0.89468     -1.84656      9.81395         0.006157      0.005878     -0.002861
      0.88166      1.45602      6.85447         0.002318      0.010650      0.025365
      1.44472     -4.94428      9.80455         0.017733      0.002526      0.002653
      1.91654     -1.18444      7.46804        -0.003955     -0.002995     -0.007546
      1.81021     -0.36010      4.87029        -0.088401      0.001232     -0.006808
     -2.08450      1.07733     12.21155        -0.019774     -0.001038     -0.002913
     -5.86326     -1.31154      7.24131        -0.008705     -0.000006      0.003549
     -1.76919      5.90291      7.24897         0.006027      0.006713      0.007206
     -0.59297     -5.69644      8.22140        -0.007128     -0.009041      0.059278
      3.68071      0.90863      6.66021        -0.009980     -0.005521     -0.040936
      4.53735      3.40849      6.97122        -0.013013     -0.000829     -0.008568
     -4.62346     -1.81245      8.16717        -0.012920      0.004642      0.003481
     -1.88496     -0.24080      8.19954        -0.011894      0.002496     -0.002708
     -1.87728     -0.30041     11.36439        -0.013516      0.000751     -0.006176
     -0.68326      5.05200      6.40084        -0.009508     -0.000207      0.004522
     -0.58708      1.94602      6.49315         0.006272     -0.005390      0.001381
     -0.54623      1.96644      3.32974        -0.006353      0.004500     -0.009427
      0.72476     -1.93096      8.20424        -0.006539     -0.000402     -0.004422
      0.75732     -1.92834     11.42065        -0.008561      0.001047     -0.007443
      0.86338     -5.00360      8.29714        -0.011080     -0.001615      0.019739
      2.05419      0.25641      3.40230        -0.035463      0.013814     -0.008643
      4.91195      1.88257      6.47552        -0.008359     -0.001868     -0.007578
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67088226 eV

  ML energy  without entropy=     -320.67088226  ML energy(sigma->0) =     -320.67088226

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.05444097 E(eV): -.32067088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1145  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77795   -13.28828   -14.69202     0.58423    -1.25950    -0.50344
  in kB     -27.43642   -26.46133   -29.25664     1.16340    -2.50808    -1.00250
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.72 kB
  Total+kin.   -27.436     -26.461     -29.257       1.163      -2.508      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10114      0.25548      6.51280        -0.029029      0.001056      0.001039
      0.39466     -4.01565      4.78366         0.034542      0.041722      0.005837
      1.39774     -3.05294      4.71936         0.164222     -0.104488     -0.013032
      1.02738     -1.98496      4.79690         0.095015      0.000393     -0.018932
     -2.05098      3.70501      8.64412         0.042559     -0.069881      0.001686
      2.07329     -3.18522      5.58288         0.028266     -0.049897      0.002917
     -5.04569     -1.68685      9.73492        -0.004922     -0.001994      0.003674
     -4.22758     -3.35436      7.84181        -0.009685      0.003169      0.002003
     -3.35401     -0.84620      7.87130        -0.006843      0.001830      0.000873
     -1.77841      0.13837      9.79201        -0.010309      0.007605     -0.002050
     -1.75850      1.37035      2.44327        -0.018053     -0.001189      0.016879
     -1.74149      1.14817      7.36052        -0.001244     -0.002053     -0.007129
     -0.93995      1.81272      4.90191         0.024553     -0.003816      0.000403
     -0.81518      3.51995      6.93031        -0.010703     -0.001992      0.008427
     -0.74993     -1.32659      7.78647        -0.003679      0.002609      0.006168
     -0.53068     -1.03695     11.88458        -0.004452      0.004275     -0.007080
     -4.40936      2.08406      9.67300        -0.038526      0.140133      0.012821
      0.70609     -3.49705      7.68644        -0.013246     -0.003624      0.008743
      0.83299      5.57999      6.67574        -0.001908     -0.007538     -0.003625
      0.78820      1.14672      2.93131         0.000274      0.018431     -0.030685
      0.89470     -1.84655      9.81395         0.006164      0.005879     -0.002861
      0.88167      1.45605      6.85454         0.002315      0.010637      0.025355
      1.44477     -4.94427      9.80455         0.017764      0.002526      0.002653
      1.91653     -1.18445      7.46802        -0.003954     -0.002981     -0.007517
      1.80999     -0.36009      4.87027        -0.088291      0.001146     -0.006843
     -2.08455      1.07733     12.21154        -0.019814     -0.001037     -0.002926
     -5.86328     -1.31154      7.24132        -0.008726     -0.000000      0.003561
     -1.76918      5.90292      7.24899         0.006023      0.006726      0.007185
     -0.59299     -5.69647      8.22154        -0.007150     -0.009031      0.059327
      3.68068      0.90861      6.66011        -0.009992     -0.005524     -0.040985
      4.53732      3.40848      6.97120        -0.013023     -0.000835     -0.008579
     -4.62348     -1.81244      8.16717        -0.012948      0.004640      0.003484
     -1.88498     -0.24080      8.19953        -0.011920      0.002500     -0.002708
     -1.87729     -0.30041     11.36438        -0.013545      0.000751     -0.006187
     -0.68327      5.05200      6.40085        -0.009524     -0.000230      0.004535
     -0.58707      1.94601      6.49315         0.006268     -0.005381      0.001366
     -0.54624      1.96645      3.32972        -0.006374      0.004526     -0.009453
      0.72476     -1.93096      8.20423        -0.006551     -0.000404     -0.004421
      0.75730     -1.92834     11.42064        -0.008580      0.001044     -0.007448
      0.86337     -5.00360      8.29717        -0.011113     -0.001621      0.019767
      2.05414      0.25643      3.40229        -0.035493      0.013801     -0.008647
      4.91194      1.88257      6.47551        -0.008368     -0.001882     -0.007596
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67137077 eV

  ML energy  without entropy=     -320.67137077  ML energy(sigma->0) =     -320.67137077

      MLFF:  cpu time      0.0102: real time      0.0141
     LOOP+:  cpu time      0.0102: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.05642836 E(eV): -.32067137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1146  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77911   -13.29050   -14.69250     0.58218    -1.25917    -0.50343
  in kB     -27.43874   -26.46574   -29.25759     1.15931    -2.50741    -1.00248
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.72 kB
  Total+kin.   -27.439     -26.466     -29.258       1.159      -2.507      -1.002
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10110      0.25548      6.51280        -0.029042      0.001017      0.001011
      0.39477     -4.01551      4.78367         0.034668      0.041767      0.005831
      1.39827     -3.05327      4.71932         0.164363     -0.104567     -0.012975
      1.02861     -1.98495      4.79665         0.095023      0.000321     -0.018885
     -2.05042      3.70410      8.64414         0.042551     -0.069874      0.001702
      2.07366     -3.18586      5.58292         0.028289     -0.049937      0.002924
     -5.04571     -1.68686      9.73493        -0.004932     -0.002042      0.003678
     -4.22760     -3.35435      7.84181        -0.009703      0.003175      0.001967
     -3.35402     -0.84619      7.87130        -0.006861      0.001836      0.000887
     -1.77843      0.13839      9.79201        -0.010314      0.007624     -0.002053
     -1.75854      1.37035      2.44331        -0.018076     -0.001203      0.016899
     -1.74149      1.14817      7.36050        -0.001250     -0.002065     -0.007152
     -0.93989      1.81271      4.90191         0.024555     -0.003774      0.000394
     -0.81520      3.51994      6.93033        -0.010684     -0.002002      0.008448
     -0.74994     -1.32658      7.78648        -0.003696      0.002600      0.006185
     -0.53069     -1.03694     11.88457        -0.004465      0.004276     -0.007090
     -4.40945      2.08440      9.67304        -0.038521      0.140415      0.012820
      0.70606     -3.49705      7.68646        -0.013251     -0.003626      0.008753
      0.83299      5.57997      6.67573        -0.001911     -0.007552     -0.003645
      0.78821      1.14676      2.93124         0.000274      0.018451     -0.030682
      0.89471     -1.84653      9.81394         0.006171      0.005880     -0.002861
      0.88167      1.45607      6.85460         0.002311      0.010624      0.025345
      1.44481     -4.94426      9.80456         0.017794      0.002525      0.002653
      1.91652     -1.18446      7.46800        -0.003953     -0.002967     -0.007487
      1.80978     -0.36009      4.87025        -0.088178      0.001060     -0.006877
     -2.08459      1.07733     12.21153        -0.019854     -0.001037     -0.002938
     -5.86330     -1.31154      7.24133        -0.008747      0.000005      0.003573
     -1.76916      5.90294      7.24901         0.006019      0.006740      0.007164
     -0.59301     -5.69649      8.22169        -0.007172     -0.009021      0.059375
      3.68066      0.90860      6.66001        -0.010004     -0.005528     -0.041033
      4.53728      3.40848      6.97118        -0.013033     -0.000842     -0.008590
     -4.62350     -1.81244      8.16718        -0.012975      0.004638      0.003487
     -1.88499     -0.24079      8.19953        -0.011945      0.002504     -0.002709
     -1.87731     -0.30041     11.36437        -0.013574      0.000751     -0.006197
     -0.68329      5.05200      6.40086        -0.009541     -0.000254      0.004548
     -0.58706      1.94601      6.49315         0.006264     -0.005372      0.001352
     -0.54625      1.96646      3.32971        -0.006395      0.004552     -0.009479
      0.72475     -1.93096      8.20422        -0.006563     -0.000405     -0.004421
      0.75729     -1.92834     11.42063        -0.008598      0.001040     -0.007453
      0.86335     -5.00360      8.29720        -0.011146     -0.001627      0.019795
      2.05409      0.25645      3.40228        -0.035522      0.013788     -0.008650
      4.91193      1.88257      6.47550        -0.008377     -0.001895     -0.007614
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67185957 eV

  ML energy  without entropy=     -320.67185957  ML energy(sigma->0) =     -320.67185957

      MLFF:  cpu time      0.0098: real time      0.0182
     LOOP+:  cpu time      0.0098: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.05841542 E(eV): -.32067186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1147  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78028   -13.29272   -14.69297     0.58012    -1.25883    -0.50342
  in kB     -27.44106   -26.47017   -29.25853     1.15522    -2.50674    -1.00247
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.72 kB
  Total+kin.   -27.441     -26.470     -29.259       1.155      -2.507      -1.002
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10105      0.25548      6.51280        -0.029055      0.000978      0.000982
      0.39489     -4.01538      4.78369         0.034796      0.041812      0.005825
      1.39881     -3.05361      4.71928         0.164503     -0.104644     -0.012916
      1.02985     -1.98494      4.79640         0.095030      0.000249     -0.018837
     -2.04987      3.70319      8.64416         0.042543     -0.069864      0.001719
      2.07403     -3.18651      5.58295         0.028312     -0.049977      0.002932
     -5.04572     -1.68686      9.73494        -0.004941     -0.002090      0.003682
     -4.22763     -3.35434      7.84182        -0.009721      0.003181      0.001932
     -3.35404     -0.84619      7.87130        -0.006878      0.001841      0.000901
     -1.77846      0.13841      9.79200        -0.010320      0.007644     -0.002056
     -1.75859      1.37035      2.44335        -0.018099     -0.001216      0.016918
     -1.74150      1.14816      7.36049        -0.001257     -0.002077     -0.007175
     -0.93983      1.81270      4.90191         0.024557     -0.003732      0.000384
     -0.81523      3.51994      6.93035        -0.010665     -0.002012      0.008469
     -0.74995     -1.32658      7.78650        -0.003713      0.002590      0.006203
     -0.53070     -1.03692     11.88455        -0.004478      0.004277     -0.007100
     -4.40954      2.08474      9.67307        -0.038515      0.140697      0.012819
      0.70603     -3.49706      7.68648        -0.013255     -0.003628      0.008762
      0.83298      5.57995      6.67572        -0.001915     -0.007566     -0.003664
      0.78821      1.14681      2.93117         0.000274      0.018471     -0.030679
      0.89473     -1.84652      9.81393         0.006177      0.005881     -0.002860
      0.88168      1.45610      6.85466         0.002308      0.010610      0.025334
      1.44485     -4.94426      9.80457         0.017824      0.002524      0.002652
      1.91651     -1.18447      7.46798        -0.003951     -0.002953     -0.007457
      1.80956     -0.36009      4.87024        -0.088064      0.000973     -0.006912
     -2.08464      1.07733     12.21153        -0.019893     -0.001036     -0.002951
     -5.86332     -1.31154      7.24133        -0.008767      0.000010      0.003584
     -1.76915      5.90296      7.24902         0.006016      0.006753      0.007143
     -0.59303     -5.69651      8.22183        -0.007195     -0.009011      0.059422
      3.68064      0.90859      6.65991        -0.010015     -0.005531     -0.041081
      4.53725      3.40848      6.97116        -0.013043     -0.000848     -0.008601
     -4.62351     -1.81243      8.16718        -0.013003      0.004636      0.003490
     -1.88501     -0.24079      8.19953        -0.011971      0.002508     -0.002709
     -1.87733     -0.30041     11.36436        -0.013604      0.000751     -0.006207
     -0.68330      5.05200      6.40086        -0.009557     -0.000277      0.004560
     -0.58705      1.94600      6.49315         0.006261     -0.005363      0.001337
     -0.54626      1.96646      3.32970        -0.006416      0.004578     -0.009505
      0.72474     -1.93096      8.20422        -0.006576     -0.000407     -0.004421
      0.75728     -1.92834     11.42062        -0.008616      0.001036     -0.007457
      0.86334     -5.00360      8.29722        -0.011179     -0.001634      0.019823
      2.05404      0.25647      3.40226        -0.035552      0.013774     -0.008653
      4.91191      1.88257      6.47549        -0.008387     -0.001909     -0.007632
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67234865 eV

  ML energy  without entropy=     -320.67234865  ML energy(sigma->0) =     -320.67234865

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.06040218 E(eV): -.32067235E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1148  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78144   -13.29495   -14.69344     0.57807    -1.25848    -0.50341
  in kB     -27.44338   -26.47462   -29.25947     1.15113    -2.50605    -1.00246
  external pressure =      -27.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.73 kB
  Total+kin.   -27.443     -26.475     -29.259       1.151      -2.506      -1.002
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10101      0.25548      6.51280        -0.029068      0.000939      0.000953
      0.39500     -4.01524      4.78371         0.034924      0.041856      0.005818
      1.39934     -3.05395      4.71923         0.164640     -0.104719     -0.012856
      1.03108     -1.98494      4.79616         0.095034      0.000176     -0.018789
     -2.04932      3.70229      8.64418         0.042534     -0.069853      0.001735
      2.07439     -3.18716      5.58299         0.028335     -0.050015      0.002939
     -5.04573     -1.68687      9.73495        -0.004950     -0.002138      0.003686
     -4.22765     -3.35434      7.84182        -0.009739      0.003187      0.001896
     -3.35406     -0.84618      7.87130        -0.006896      0.001846      0.000915
     -1.77848      0.13843      9.79200        -0.010325      0.007664     -0.002059
     -1.75863      1.37035      2.44339        -0.018122     -0.001229      0.016937
     -1.74150      1.14816      7.36047        -0.001263     -0.002088     -0.007198
     -0.93977      1.81269      4.90191         0.024559     -0.003690      0.000375
     -0.81526      3.51993      6.93037        -0.010645     -0.002022      0.008489
     -0.74996     -1.32657      7.78651        -0.003729      0.002581      0.006220
     -0.53071     -1.03691     11.88453        -0.004491      0.004278     -0.007110
     -4.40964      2.08508      9.67310        -0.038508      0.140978      0.012818
      0.70599     -3.49707      7.68650        -0.013260     -0.003630      0.008772
      0.83298      5.57994      6.67572        -0.001919     -0.007580     -0.003683
      0.78821      1.14685      2.93109         0.000274      0.018491     -0.030675
      0.89474     -1.84650      9.81393         0.006184      0.005882     -0.002860
      0.88169      1.45613      6.85472         0.002305      0.010596      0.025324
      1.44490     -4.94425      9.80457         0.017854      0.002523      0.002652
      1.91650     -1.18447      7.46796        -0.003950     -0.002940     -0.007428
      1.80935     -0.36009      4.87022        -0.087947      0.000885     -0.006946
     -2.08469      1.07732     12.21152        -0.019933     -0.001035     -0.002964
     -5.86334     -1.31154      7.24134        -0.008788      0.000016      0.003596
     -1.76913      5.90297      7.24904         0.006011      0.006766      0.007121
     -0.59304     -5.69653      8.22198        -0.007217     -0.009001      0.059469
      3.68061      0.90857      6.65981        -0.010026     -0.005535     -0.041129
      4.53722      3.40848      6.97114        -0.013053     -0.000854     -0.008612
     -4.62353     -1.81242      8.16718        -0.013031      0.004634      0.003493
     -1.88503     -0.24079      8.19952        -0.011997      0.002512     -0.002709
     -1.87735     -0.30041     11.36435        -0.013633      0.000751     -0.006217
     -0.68331      5.05200      6.40087        -0.009573     -0.000300      0.004573
     -0.58704      1.94599      6.49316         0.006257     -0.005353      0.001322
     -0.54627      1.96647      3.32968        -0.006437      0.004604     -0.009531
      0.72473     -1.93096      8.20421        -0.006588     -0.000409     -0.004420
      0.75727     -1.92834     11.42061        -0.008634      0.001033     -0.007462
      0.86332     -5.00361      8.29725        -0.011212     -0.001640      0.019850
      2.05399      0.25649      3.40225        -0.035581      0.013759     -0.008654
      4.91190      1.88256      6.47548        -0.008397     -0.001923     -0.007650
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67283802 eV

  ML energy  without entropy=     -320.67283802  ML energy(sigma->0) =     -320.67283802

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.06238864 E(eV): -.32067284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1149  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78261   -13.29719   -14.69391     0.57602    -1.25814    -0.50341
  in kB     -27.44570   -26.47908   -29.26040     1.14704    -2.50537    -1.00246
  external pressure =      -27.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.73 kB
  Total+kin.   -27.446     -26.479     -29.260       1.147      -2.505      -1.002
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10097      0.25548      6.51280        -0.029080      0.000899      0.000922
      0.39511     -4.01511      4.78373         0.035054      0.041899      0.005812
      1.39987     -3.05429      4.71919         0.164776     -0.104793     -0.012795
      1.03231     -1.98494      4.79591         0.095036      0.000104     -0.018740
     -2.04877      3.70138      8.64421         0.042524     -0.069839      0.001751
      2.07476     -3.18781      5.58303         0.028358     -0.050053      0.002947
     -5.04574     -1.68687      9.73496        -0.004960     -0.002185      0.003690
     -4.22767     -3.35433      7.84183        -0.009758      0.003193      0.001860
     -3.35407     -0.84618      7.87131        -0.006914      0.001852      0.000929
     -1.77851      0.13845      9.79199        -0.010331      0.007684     -0.002062
     -1.75867      1.37034      2.44343        -0.018145     -0.001242      0.016956
     -1.74150      1.14815      7.36045        -0.001270     -0.002100     -0.007221
     -0.93971      1.81268      4.90191         0.024561     -0.003649      0.000365
     -0.81528      3.51993      6.93039        -0.010624     -0.002032      0.008509
     -0.74997     -1.32657      7.78653        -0.003746      0.002571      0.006237
     -0.53072     -1.03690     11.88451        -0.004504      0.004278     -0.007120
     -4.40973      2.08542      9.67313        -0.038500      0.141258      0.012816
      0.70596     -3.49708      7.68652        -0.013264     -0.003632      0.008781
      0.83297      5.57992      6.67571        -0.001924     -0.007594     -0.003701
      0.78821      1.14690      2.93102         0.000273      0.018510     -0.030671
      0.89476     -1.84649      9.81392         0.006190      0.005883     -0.002860
      0.88169      1.45615      6.85478         0.002301      0.010581      0.025313
      1.44494     -4.94425      9.80458         0.017884      0.002522      0.002651
      1.91649     -1.18448      7.46794        -0.003949     -0.002926     -0.007398
      1.80913     -0.36008      4.87020        -0.087828      0.000796     -0.006980
     -2.08474      1.07732     12.21151        -0.019972     -0.001034     -0.002976
     -5.86337     -1.31154      7.24135        -0.008809      0.000021      0.003608
     -1.76912      5.90299      7.24906         0.006007      0.006778      0.007100
     -0.59306     -5.69655      8.22212        -0.007239     -0.008991      0.059514
      3.68059      0.90856      6.65971        -0.010038     -0.005538     -0.041176
      4.53719      3.40848      6.97112        -0.013063     -0.000861     -0.008623
     -4.62355     -1.81242      8.16719        -0.013058      0.004632      0.003495
     -1.88504     -0.24078      8.19952        -0.012022      0.002516     -0.002709
     -1.87737     -0.30041     11.36434        -0.013663      0.000752     -0.006227
     -0.68332      5.05200      6.40088        -0.009589     -0.000324      0.004585
     -0.58703      1.94598      6.49316         0.006253     -0.005344      0.001307
     -0.54628      1.96648      3.32967        -0.006458      0.004629     -0.009556
      0.72472     -1.93096      8.20421        -0.006600     -0.000410     -0.004420
      0.75726     -1.92834     11.42060        -0.008653      0.001029     -0.007467
      0.86331     -5.00361      8.29728        -0.011245     -0.001647      0.019877
      2.05394      0.25651      3.40224        -0.035609      0.013744     -0.008656
      4.91189      1.88256      6.47547        -0.008406     -0.001937     -0.007669
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67332767 eV

  ML energy  without entropy=     -320.67332767  ML energy(sigma->0) =     -320.67332767

      MLFF:  cpu time      0.0102: real time      0.0162
     LOOP+:  cpu time      0.0102: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.06437482 E(eV): -.32067333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1150  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78377   -13.29944   -14.69438     0.57397    -1.25779    -0.50342
  in kB     -27.44801   -26.48355   -29.26133     1.14296    -2.50468    -1.00247
  external pressure =      -27.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.73 kB
  Total+kin.   -27.448     -26.483     -29.261       1.143      -2.505      -1.002
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10093      0.25549      6.51280        -0.029091      0.000858      0.000891
      0.39522     -4.01497      4.78375         0.035183      0.041941      0.005806
      1.40041     -3.05463      4.71915         0.164910     -0.104864     -0.012733
      1.03354     -1.98494      4.79567         0.095036      0.000031     -0.018690
     -2.04821      3.70047      8.64423         0.042514     -0.069824      0.001768
      2.07513     -3.18846      5.58307         0.028381     -0.050089      0.002954
     -5.04575     -1.68688      9.73497        -0.004969     -0.002233      0.003694
     -4.22770     -3.35432      7.84183        -0.009776      0.003199      0.001824
     -3.35409     -0.84618      7.87131        -0.006932      0.001857      0.000943
     -1.77853      0.13847      9.79199        -0.010336      0.007703     -0.002065
     -1.75872      1.37034      2.44348        -0.018168     -0.001255      0.016975
     -1.74151      1.14815      7.36043        -0.001277     -0.002111     -0.007244
     -0.93965      1.81267      4.90191         0.024563     -0.003607      0.000355
     -0.81531      3.51992      6.93041        -0.010603     -0.002043      0.008528
     -0.74998     -1.32656      7.78655        -0.003763      0.002562      0.006255
     -0.53073     -1.03689     11.88450        -0.004517      0.004279     -0.007130
     -4.40982      2.08577      9.67316        -0.038492      0.141537      0.012814
      0.70593     -3.49709      7.68654        -0.013269     -0.003634      0.008790
      0.83297      5.57990      6.67570        -0.001928     -0.007607     -0.003720
      0.78821      1.14694      2.93094         0.000273      0.018529     -0.030666
      0.89477     -1.84647      9.81391         0.006197      0.005884     -0.002859
      0.88170      1.45618      6.85484         0.002298      0.010566      0.025301
      1.44498     -4.94424      9.80459         0.017914      0.002521      0.002651
      1.91648     -1.18449      7.46793        -0.003947     -0.002913     -0.007368
      1.80892     -0.36008      4.87019        -0.087706      0.000707     -0.007014
     -2.08479      1.07732     12.21150        -0.020011     -0.001033     -0.002989
     -5.86339     -1.31154      7.24136        -0.008829      0.000026      0.003620
     -1.76910      5.90301      7.24908         0.006003      0.006791      0.007078
     -0.59308     -5.69658      8.22226        -0.007261     -0.008981      0.059559
      3.68056      0.90855      6.65961        -0.010049     -0.005541     -0.041223
      4.53716      3.40847      6.97109        -0.013073     -0.000867     -0.008634
     -4.62357     -1.81241      8.16719        -0.013086      0.004631      0.003498
     -1.88506     -0.24078      8.19951        -0.012048      0.002520     -0.002710
     -1.87739     -0.30041     11.36433        -0.013692      0.000752     -0.006237
     -0.68334      5.05200      6.40088        -0.009605     -0.000347      0.004597
     -0.58702      1.94598      6.49316         0.006249     -0.005335      0.001292
     -0.54628      1.96648      3.32966        -0.006478      0.004655     -0.009582
      0.72471     -1.93096      8.20420        -0.006612     -0.000412     -0.004419
      0.75724     -1.92833     11.42059        -0.008671      0.001025     -0.007472
      0.86329     -5.00361      8.29731        -0.011279     -0.001653      0.019904
      2.05389      0.25653      3.40223        -0.035637      0.013728     -0.008656
      4.91188      1.88256      6.47546        -0.008416     -0.001951     -0.007687
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67381760 eV

  ML energy  without entropy=     -320.67381760  ML energy(sigma->0) =     -320.67381760

      MLFF:  cpu time      0.0100: real time      0.0282
     LOOP+:  cpu time      0.0100: real time      0.0282

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.06636073 E(eV): -.32067382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1151  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78493   -13.30169   -14.69484     0.57192    -1.25744    -0.50342
  in kB     -27.45033   -26.48803   -29.26225     1.13888    -2.50398    -1.00248
  external pressure =      -27.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.73 kB
  Total+kin.   -27.450     -26.488     -29.262       1.139      -2.504      -1.002
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10089      0.25549      6.51280        -0.029102      0.000818      0.000859
      0.39534     -4.01484      4.78377         0.035314      0.041981      0.005800
      1.40094     -3.05497      4.71911         0.165042     -0.104933     -0.012670
      1.03478     -1.98493      4.79543         0.095033     -0.000042     -0.018638
     -2.04766      3.69957      8.64425         0.042504     -0.069807      0.001784
      2.07550     -3.18911      5.58311         0.028403     -0.050125      0.002962
     -5.04577     -1.68688      9.73498        -0.004979     -0.002280      0.003698
     -4.22772     -3.35431      7.84183        -0.009794      0.003205      0.001788
     -3.35411     -0.84617      7.87131        -0.006950      0.001863      0.000957
     -1.77856      0.13848      9.79198        -0.010342      0.007723     -0.002068
     -1.75876      1.37034      2.44352        -0.018191     -0.001268      0.016994
     -1.74151      1.14814      7.36042        -0.001283     -0.002123     -0.007267
     -0.93959      1.81267      4.90191         0.024564     -0.003566      0.000346
     -0.81533      3.51992      6.93043        -0.010581     -0.002053      0.008547
     -0.74998     -1.32655      7.78656        -0.003779      0.002552      0.006272
     -0.53074     -1.03688     11.88448        -0.004530      0.004280     -0.007140
     -4.40992      2.08611      9.67319        -0.038482      0.141815      0.012812
      0.70590     -3.49710      7.68656        -0.013273     -0.003635      0.008800
      0.83296      5.57988      6.67569        -0.001932     -0.007621     -0.003739
      0.78821      1.14699      2.93087         0.000273      0.018548     -0.030661
      0.89479     -1.84646      9.81391         0.006203      0.005885     -0.002859
      0.88170      1.45620      6.85491         0.002295      0.010550      0.025290
      1.44503     -4.94423      9.80459         0.017943      0.002520      0.002650
      1.91647     -1.18450      7.46791        -0.003946     -0.002899     -0.007339
      1.80871     -0.36008      4.87017        -0.087583      0.000616     -0.007047
     -2.08484      1.07732     12.21150        -0.020050     -0.001032     -0.003002
     -5.86341     -1.31154      7.24137        -0.008850      0.000032      0.003631
     -1.76909      5.90302      7.24909         0.005998      0.006803      0.007056
     -0.59310     -5.69660      8.22241        -0.007283     -0.008971      0.059603
      3.68054      0.90853      6.65951        -0.010060     -0.005545     -0.041269
      4.53713      3.40847      6.97107        -0.013083     -0.000873     -0.008645
     -4.62359     -1.81241      8.16720        -0.013114      0.004629      0.003501
     -1.88508     -0.24078      8.19951        -0.012073      0.002524     -0.002710
     -1.87741     -0.30041     11.36433        -0.013722      0.000753     -0.006247
     -0.68335      5.05200      6.40089        -0.009621     -0.000370      0.004609
     -0.58702      1.94597      6.49316         0.006245     -0.005327      0.001277
     -0.54629      1.96649      3.32964        -0.006499      0.004680     -0.009608
      0.72470     -1.93096      8.20419        -0.006624     -0.000414     -0.004419
      0.75723     -1.92833     11.42058        -0.008690      0.001022     -0.007477
      0.86327     -5.00361      8.29733        -0.011312     -0.001660      0.019931
      2.05385      0.25654      3.40222        -0.035664      0.013711     -0.008656
      4.91187      1.88256      6.47545        -0.008426     -0.001965     -0.007705
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67430781 eV

  ML energy  without entropy=     -320.67430781  ML energy(sigma->0) =     -320.67430781

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.06834638 E(eV): -.32067431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1152  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78610   -13.30395   -14.69530     0.56987    -1.25709    -0.50343
  in kB     -27.45265   -26.49253   -29.26317     1.13481    -2.50328    -1.00250
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.74 kB
  Total+kin.   -27.453     -26.492     -29.263       1.135      -2.503      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10084      0.25549      6.51281        -0.029112      0.000776      0.000826
      0.39545     -4.01470      4.78379         0.035445      0.042021      0.005794
      1.40147     -3.05531      4.71907         0.165172     -0.105000     -0.012606
      1.03601     -1.98493      4.79519         0.095028     -0.000115     -0.018586
     -2.04711      3.69866      8.64427         0.042493     -0.069787      0.001801
      2.07586     -3.18976      5.58314         0.028425     -0.050159      0.002969
     -5.04578     -1.68689      9.73498        -0.004988     -0.002327      0.003701
     -4.22774     -3.35431      7.84184        -0.009812      0.003210      0.001752
     -3.35412     -0.84617      7.87131        -0.006968      0.001868      0.000971
     -1.77858      0.13850      9.79198        -0.010347      0.007743     -0.002071
     -1.75881      1.37033      2.44356        -0.018213     -0.001281      0.017012
     -1.74151      1.14814      7.36040        -0.001290     -0.002134     -0.007290
     -0.93953      1.81266      4.90191         0.024565     -0.003525      0.000336
     -0.81536      3.51991      6.93045        -0.010559     -0.002063      0.008565
     -0.74999     -1.32655      7.78658        -0.003796      0.002543      0.006289
     -0.53075     -1.03687     11.88446        -0.004543      0.004281     -0.007150
     -4.41001      2.08645      9.67322        -0.038471      0.142092      0.012809
      0.70586     -3.49711      7.68659        -0.013278     -0.003637      0.008809
      0.83296      5.57986      6.67568        -0.001936     -0.007634     -0.003758
      0.78821      1.14703      2.93079         0.000273      0.018566     -0.030655
      0.89480     -1.84645      9.81390         0.006210      0.005886     -0.002858
      0.88171      1.45623      6.85497         0.002291      0.010534      0.025278
      1.44507     -4.94423      9.80460         0.017973      0.002519      0.002650
      1.91646     -1.18450      7.46789        -0.003945     -0.002886     -0.007309
      1.80849     -0.36008      4.87015        -0.087457      0.000525     -0.007081
     -2.08488      1.07731     12.21149        -0.020089     -0.001031     -0.003014
     -5.86343     -1.31154      7.24138        -0.008871      0.000037      0.003643
     -1.76907      5.90304      7.24911         0.005993      0.006815      0.007034
     -0.59311     -5.69662      8.22255        -0.007305     -0.008961      0.059647
      3.68051      0.90852      6.65941        -0.010071     -0.005548     -0.041314
      4.53709      3.40847      6.97105        -0.013092     -0.000880     -0.008656
     -4.62360     -1.81240      8.16720        -0.013142      0.004627      0.003503
     -1.88509     -0.24077      8.19951        -0.012099      0.002528     -0.002710
     -1.87743     -0.30041     11.36432        -0.013751      0.000754     -0.006256
     -0.68336      5.05200      6.40089        -0.009637     -0.000394      0.004621
     -0.58701      1.94596      6.49316         0.006242     -0.005318      0.001261
     -0.54630      1.96649      3.32963        -0.006519      0.004705     -0.009634
      0.72469     -1.93096      8.20419        -0.006636     -0.000415     -0.004418
      0.75722     -1.92833     11.42056        -0.008708      0.001018     -0.007481
      0.86326     -5.00362      8.29736        -0.011346     -0.001666      0.019958
      2.05380      0.25656      3.40220        -0.035691      0.013693     -0.008656
      4.91186      1.88255      6.47544        -0.008436     -0.001979     -0.007723
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67479828 eV

  ML energy  without entropy=     -320.67479828  ML energy(sigma->0) =     -320.67479828

      MLFF:  cpu time      0.0112: real time      0.0121
     LOOP+:  cpu time      0.0112: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.07033178 E(eV): -.32067480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1153  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78726   -13.30621   -14.69576     0.56783    -1.25674    -0.50344
  in kB     -27.45497   -26.49704   -29.26409     1.13073    -2.50258    -1.00252
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.74 kB
  Total+kin.   -27.455     -26.497     -29.264       1.131      -2.503      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10080      0.25549      6.51281        -0.029122      0.000735      0.000792
      0.39557     -4.01457      4.78381         0.035577      0.042060      0.005788
      1.40201     -3.05565      4.71903         0.165300     -0.105065     -0.012541
      1.03724     -1.98493      4.79494         0.095021     -0.000189     -0.018533
     -2.04656      3.69776      8.64430         0.042481     -0.069766      0.001817
      2.07623     -3.19041      5.58318         0.028448     -0.050192      0.002977
     -5.04579     -1.68689      9.73499        -0.004998     -0.002374      0.003705
     -4.22777     -3.35430      7.84184        -0.009831      0.003216      0.001715
     -3.35414     -0.84616      7.87132        -0.006986      0.001873      0.000985
     -1.77861      0.13852      9.79197        -0.010353      0.007763     -0.002074
     -1.75885      1.37033      2.44360        -0.018236     -0.001293      0.017031
     -1.74151      1.14813      7.36038        -0.001297     -0.002146     -0.007312
     -0.93947      1.81265      4.90191         0.024566     -0.003485      0.000326
     -0.81539      3.51991      6.93047        -0.010536     -0.002074      0.008582
     -0.75000     -1.32654      7.78659        -0.003813      0.002534      0.006307
     -0.53077     -1.03686     11.88445        -0.004556      0.004281     -0.007160
     -4.41011      2.08680      9.67325        -0.038459      0.142368      0.012805
      0.70583     -3.49712      7.68661        -0.013282     -0.003639      0.008818
      0.83295      5.57984      6.67567        -0.001939     -0.007647     -0.003778
      0.78821      1.14708      2.93072         0.000273      0.018583     -0.030649
      0.89482     -1.84643      9.81389         0.006216      0.005886     -0.002858
      0.88171      1.45625      6.85503         0.002288      0.010517      0.025265
      1.44512     -4.94422      9.80460         0.018002      0.002518      0.002649
      1.91645     -1.18451      7.46787        -0.003943     -0.002872     -0.007279
      1.80828     -0.36008      4.87014        -0.087329      0.000432     -0.007114
     -2.08493      1.07731     12.21148        -0.020128     -0.001029     -0.003027
     -5.86345     -1.31154      7.24139        -0.008892      0.000043      0.003654
     -1.76906      5.90306      7.24913         0.005988      0.006827      0.007011
     -0.59313     -5.69664      8.22270        -0.007327     -0.008951      0.059689
      3.68049      0.90851      6.65931        -0.010082     -0.005551     -0.041359
      4.53706      3.40847      6.97103        -0.013102     -0.000886     -0.008667
     -4.62362     -1.81239      8.16721        -0.013170      0.004625      0.003506
     -1.88511     -0.24077      8.19950        -0.012125      0.002532     -0.002710
     -1.87745     -0.30040     11.36431        -0.013781      0.000755     -0.006266
     -0.68338      5.05200      6.40090        -0.009652     -0.000417      0.004632
     -0.58700      1.94595      6.49316         0.006238     -0.005309      0.001246
     -0.54631      1.96650      3.32962        -0.006540      0.004730     -0.009659
      0.72468     -1.93096      8.20418        -0.006648     -0.000417     -0.004417
      0.75721     -1.92833     11.42055        -0.008727      0.001014     -0.007486
      0.86324     -5.00362      8.29739        -0.011380     -0.001673      0.019984
      2.05375      0.25658      3.40219        -0.035717      0.013675     -0.008654
      4.91185      1.88255      6.47543        -0.008446     -0.001993     -0.007741
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67528902 eV

  ML energy  without entropy=     -320.67528902  ML energy(sigma->0) =     -320.67528902

      MLFF:  cpu time      0.0100: real time      0.0442
     LOOP+:  cpu time      0.0100: real time      0.0442

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.07231695 E(eV): -.32067529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1154  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78842   -13.30849   -14.69622     0.56579    -1.25638    -0.50345
  in kB     -27.45728   -26.50157   -29.26500     1.12667    -2.50187    -1.00254
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.74 kB
  Total+kin.   -27.457     -26.501     -29.265       1.127      -2.502      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10076      0.25549      6.51281        -0.029131      0.000693      0.000758
      0.39568     -4.01443      4.78383         0.035709      0.042098      0.005782
      1.40254     -3.05599      4.71899         0.165426     -0.105128     -0.012475
      1.03847     -1.98494      4.79470         0.095012     -0.000262     -0.018480
     -2.04601      3.69685      8.64432         0.042469     -0.069742      0.001834
      2.07660     -3.19106      5.58322         0.028470     -0.050225      0.002985
     -5.04580     -1.68690      9.73500        -0.005007     -0.002421      0.003709
     -4.22779     -3.35429      7.84185        -0.009849      0.003222      0.001679
     -3.35416     -0.84616      7.87132        -0.007004      0.001879      0.000999
     -1.77863      0.13854      9.79197        -0.010358      0.007783     -0.002077
     -1.75890      1.37033      2.44364        -0.018259     -0.001306      0.017049
     -1.74152      1.14813      7.36036        -0.001305     -0.002157     -0.007335
     -0.93941      1.81264      4.90191         0.024567     -0.003444      0.000316
     -0.81541      3.51990      6.93049        -0.010513     -0.002084      0.008599
     -0.75001     -1.32653      7.78661        -0.003830      0.002524      0.006324
     -0.53078     -1.03685     11.88443        -0.004569      0.004282     -0.007170
     -4.41020      2.08714      9.67329        -0.038447      0.142644      0.012802
      0.70580     -3.49713      7.68663        -0.013287     -0.003641      0.008827
      0.83295      5.57982      6.67566        -0.001943     -0.007660     -0.003797
      0.78821      1.14712      2.93064         0.000273      0.018600     -0.030642
      0.89483     -1.84642      9.81388         0.006222      0.005887     -0.002857
      0.88172      1.45628      6.85509         0.002284      0.010500      0.025253
      1.44516     -4.94422      9.80461         0.018031      0.002516      0.002648
      1.91644     -1.18452      7.46786        -0.003942     -0.002859     -0.007250
      1.80807     -0.36007      4.87012        -0.087199      0.000339     -0.007148
     -2.08498      1.07731     12.21147        -0.020167     -0.001028     -0.003040
     -5.86347     -1.31154      7.24140        -0.008912      0.000048      0.003666
     -1.76905      5.90307      7.24914         0.005983      0.006838      0.006989
     -0.59315     -5.69666      8.22284        -0.007349     -0.008941      0.059731
      3.68047      0.90849      6.65921        -0.010093     -0.005554     -0.041404
      4.53703      3.40847      6.97101        -0.013112     -0.000892     -0.008678
     -4.62364     -1.81239      8.16721        -0.013197      0.004623      0.003508
     -1.88513     -0.24077      8.19950        -0.012150      0.002536     -0.002711
     -1.87746     -0.30040     11.36430        -0.013810      0.000756     -0.006276
     -0.68339      5.05200      6.40091        -0.009667     -0.000440      0.004644
     -0.58699      1.94595      6.49317         0.006234     -0.005301      0.001231
     -0.54632      1.96651      3.32960        -0.006560      0.004754     -0.009685
      0.72467     -1.93096      8.20417        -0.006660     -0.000419     -0.004417
      0.75720     -1.92833     11.42054        -0.008745      0.001011     -0.007491
      0.86323     -5.00362      8.29742        -0.011414     -0.001680      0.020011
      2.05370      0.25660      3.40218        -0.035743      0.013656     -0.008652
      4.91183      1.88255      6.47542        -0.008456     -0.002007     -0.007759
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67578003 eV

  ML energy  without entropy=     -320.67578003  ML energy(sigma->0) =     -320.67578003

      MLFF:  cpu time      0.0100: real time      0.0407
     LOOP+:  cpu time      0.0100: real time      0.0407

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.07430189 E(eV): -.32067578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1155  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78959   -13.31079   -14.69667     0.56373    -1.25602    -0.50347
  in kB     -27.45961   -26.50615   -29.26590     1.12258    -2.50115    -1.00257
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.74 kB
  Total+kin.   -27.459     -26.506     -29.266       1.123      -2.501      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10072      0.25549      6.51281        -0.029140      0.000650      0.000722
      0.39580     -4.01429      4.78384         0.035843      0.042135      0.005777
      1.40308     -3.05633      4.71895         0.165550     -0.105188     -0.012408
      1.03970     -1.98494      4.79446         0.095001     -0.000333     -0.018425
     -2.04546      3.69595      8.64434         0.042456     -0.069717      0.001850
      2.07697     -3.19171      5.58326         0.028492     -0.050256      0.002992
     -5.04581     -1.68690      9.73501        -0.005017     -0.002468      0.003712
     -4.22782     -3.35428      7.84185        -0.009867      0.003227      0.001643
     -3.35417     -0.84615      7.87132        -0.007022      0.001884      0.001013
     -1.77866      0.13856      9.79196        -0.010363      0.007802     -0.002080
     -1.75894      1.37032      2.44368        -0.018281     -0.001319      0.017067
     -1.74152      1.14812      7.36035        -0.001312     -0.002168     -0.007358
     -0.93935      1.81263      4.90192         0.024568     -0.003404      0.000306
     -0.81544      3.51990      6.93052        -0.010489     -0.002094      0.008616
     -0.75002     -1.32653      7.78662        -0.003846      0.002515      0.006341
     -0.53079     -1.03684     11.88441        -0.004583      0.004283     -0.007180
     -4.41029      2.08749      9.67332        -0.038433      0.142919      0.012797
      0.70577     -3.49713      7.68665        -0.013291     -0.003642      0.008835
      0.83294      5.57981      6.67565        -0.001947     -0.007673     -0.003817
      0.78821      1.14717      2.93057         0.000273      0.018617     -0.030635
      0.89485     -1.84640      9.81388         0.006227      0.005885     -0.002857
      0.88173      1.45631      6.85515         0.002280      0.010483      0.025240
      1.44520     -4.94421      9.80462         0.018059      0.002515      0.002647
      1.91643     -1.18452      7.46784        -0.003940     -0.002846     -0.007220
      1.80786     -0.36007      4.87010        -0.087066      0.000245     -0.007181
     -2.08503      1.07731     12.21147        -0.020206     -0.001026     -0.003053
     -5.86349     -1.31154      7.24140        -0.008933      0.000054      0.003678
     -1.76903      5.90309      7.24916         0.005978      0.006850      0.006966
     -0.59317     -5.69668      8.22299        -0.007371     -0.008931      0.059772
      3.68044      0.90848      6.65911        -0.010104     -0.005557     -0.041448
      4.53700      3.40846      6.97099        -0.013121     -0.000898     -0.008689
     -4.62366     -1.81238      8.16722        -0.013225      0.004621      0.003511
     -1.88514     -0.24076      8.19950        -0.012176      0.002541     -0.002711
     -1.87748     -0.30040     11.36429        -0.013840      0.000757     -0.006285
     -0.68340      5.05200      6.40091        -0.009683     -0.000463      0.004655
     -0.58698      1.94594      6.49317         0.006230     -0.005292      0.001215
     -0.54633      1.96651      3.32959        -0.006580      0.004779     -0.009711
      0.72466     -1.93097      8.20417        -0.006672     -0.000421     -0.004416
      0.75718     -1.92833     11.42053        -0.008764      0.001007     -0.007495
      0.86321     -5.00362      8.29745        -0.011449     -0.001686      0.020037
      2.05365      0.25662      3.40217        -0.035768      0.013636     -0.008649
      4.91182      1.88255      6.47541        -0.008467     -0.002021     -0.007777
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67627129 eV

  ML energy  without entropy=     -320.67627129  ML energy(sigma->0) =     -320.67627129

      MLFF:  cpu time      0.0099: real time      0.0382
     LOOP+:  cpu time      0.0099: real time      0.0382

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.07628663 E(eV): -.32067627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1156  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79076   -13.31307   -14.69713     0.56169    -1.25566    -0.50349
  in kB     -27.46193   -26.51071   -29.26681     1.11852    -2.50043    -1.00261
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -27.462     -26.511     -29.267       1.118      -2.500      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10068      0.25549      6.51281        -0.029148      0.000608      0.000686
      0.39591     -4.01416      4.78386         0.035977      0.042171      0.005771
      1.40361     -3.05667      4.71891         0.165672     -0.105247     -0.012339
      1.04093     -1.98494      4.79422         0.094987     -0.000407     -0.018369
     -2.04491      3.69505      8.64437         0.042443     -0.069689      0.001867
      2.07734     -3.19236      5.58330         0.028514     -0.050286      0.003000
     -5.04583     -1.68691      9.73502        -0.005027     -0.002515      0.003715
     -4.22784     -3.35427      7.84186        -0.009885      0.003233      0.001606
     -3.35419     -0.84615      7.87132        -0.007040      0.001890      0.001027
     -1.77868      0.13858      9.79196        -0.010369      0.007822     -0.002083
     -1.75898      1.37032      2.44372        -0.018304     -0.001331      0.017085
     -1.74152      1.14812      7.36033        -0.001319     -0.002180     -0.007380
     -0.93929      1.81262      4.90192         0.024568     -0.003363      0.000296
     -0.81546      3.51989      6.93054        -0.010465     -0.002105      0.008631
     -0.75003     -1.32652      7.78664        -0.003863      0.002505      0.006358
     -0.53080     -1.03683     11.88439        -0.004596      0.004284     -0.007190
     -4.41039      2.08784      9.67335        -0.038419      0.143192      0.012793
      0.70574     -3.49714      7.68667        -0.013296     -0.003644      0.008844
      0.83294      5.57979      6.67564        -0.001951     -0.007685     -0.003836
      0.78821      1.14721      2.93049         0.000272      0.018633     -0.030627
      0.89486     -1.84639      9.81387         0.006233      0.005885     -0.002857
      0.88173      1.45633      6.85521         0.002277      0.010465      0.025227
      1.44525     -4.94420      9.80462         0.018088      0.002514      0.002647
      1.91642     -1.18453      7.46782        -0.003939     -0.002833     -0.007190
      1.80764     -0.36007      4.87008        -0.086932      0.000150     -0.007214
     -2.08508      1.07730     12.21146        -0.020244     -0.001024     -0.003065
     -5.86352     -1.31154      7.24141        -0.008954      0.000059      0.003689
     -1.76902      5.90311      7.24918         0.005972      0.006861      0.006943
     -0.59319     -5.69671      8.22313        -0.007393     -0.008920      0.059813
      3.68042      0.90847      6.65901        -0.010114     -0.005560     -0.041492
      4.53697      3.40846      6.97097        -0.013131     -0.000905     -0.008700
     -4.62368     -1.81237      8.16722        -0.013253      0.004619      0.003513
     -1.88516     -0.24076      8.19949        -0.012202      0.002545     -0.002711
     -1.87750     -0.30040     11.36428        -0.013869      0.000759     -0.006294
     -0.68342      5.05200      6.40092        -0.009698     -0.000486      0.004665
     -0.58697      1.94593      6.49317         0.006227     -0.005284      0.001200
     -0.54634      1.96652      3.32958        -0.006600      0.004804     -0.009737
      0.72465     -1.93097      8.20416        -0.006684     -0.000422     -0.004415
      0.75717     -1.92833     11.42052        -0.008783      0.001004     -0.007500
      0.86320     -5.00363      8.29747        -0.011483     -0.001693      0.020063
      2.05360      0.25664      3.40216        -0.035793      0.013615     -0.008646
      4.91181      1.88254      6.47540        -0.008477     -0.002035     -0.007795
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67676281 eV

  ML energy  without entropy=     -320.67676281  ML energy(sigma->0) =     -320.67676281

      MLFF:  cpu time      0.0102: real time      0.0276
     LOOP+:  cpu time      0.0102: real time      0.0276

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.07827116 E(eV): -.32067676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1157  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79192   -13.31537   -14.69758     0.55966    -1.25530    -0.50351
  in kB     -27.46425   -26.51528   -29.26770     1.11446    -2.49971    -1.00265
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -27.464     -26.515     -29.268       1.114      -2.500      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10063      0.25549      6.51281        -0.029156      0.000564      0.000649
      0.39603     -4.01402      4.78388         0.036111      0.042205      0.005766
      1.40415     -3.05701      4.71887         0.165792     -0.105303     -0.012270
      1.04216     -1.98495      4.79399         0.094971     -0.000481     -0.018312
     -2.04436      3.69414      8.64439         0.042429     -0.069660      0.001884
      2.07771     -3.19301      5.58334         0.028536     -0.050315      0.003008
     -5.04584     -1.68692      9.73503        -0.005037     -0.002562      0.003719
     -4.22786     -3.35427      7.84186        -0.009904      0.003239      0.001570
     -3.35421     -0.84614      7.87133        -0.007058      0.001895      0.001040
     -1.77871      0.13860      9.79195        -0.010374      0.007842     -0.002085
     -1.75903      1.37032      2.44377        -0.018326     -0.001344      0.017103
     -1.74153      1.14811      7.36031        -0.001327     -0.002191     -0.007403
     -0.93923      1.81261      4.90192         0.024568     -0.003323      0.000286
     -0.81549      3.51989      6.93056        -0.010440     -0.002115      0.008646
     -0.75004     -1.32652      7.78665        -0.003880      0.002496      0.006375
     -0.53081     -1.03682     11.88438        -0.004609      0.004285     -0.007200
     -4.41048      2.08818      9.67338        -0.038403      0.143465      0.012788
      0.70570     -3.49715      7.68669        -0.013300     -0.003645      0.008853
      0.83293      5.57977      6.67563        -0.001954     -0.007698     -0.003856
      0.78821      1.14726      2.93042         0.000272      0.018649     -0.030619
      0.89488     -1.84637      9.81386         0.006239      0.005886     -0.002856
      0.88174      1.45636      6.85527         0.002273      0.010446      0.025213
      1.44529     -4.94420      9.80463         0.018116      0.002512      0.002646
      1.91641     -1.18454      7.46780        -0.003937     -0.002820     -0.007160
      1.80743     -0.36007      4.87007        -0.086795      0.000054     -0.007247
     -2.08513      1.07730     12.21145        -0.020282     -0.001023     -0.003078
     -5.86354     -1.31154      7.24142        -0.008975      0.000065      0.003701
     -1.76900      5.90312      7.24920         0.005967      0.006872      0.006920
     -0.59320     -5.69673      8.22328        -0.007415     -0.008910      0.059852
      3.68039      0.90845      6.65891        -0.010125     -0.005563     -0.041535
      4.53694      3.40846      6.97095        -0.013141     -0.000911     -0.008711
     -4.62370     -1.81237      8.16723        -0.013281      0.004617      0.003515
     -1.88518     -0.24076      8.19949        -0.012227      0.002549     -0.002711
     -1.87752     -0.30040     11.36427        -0.013898      0.000760     -0.006304
     -0.68343      5.05199      6.40093        -0.009713     -0.000509      0.004676
     -0.58696      1.94592      6.49317         0.006223     -0.005276      0.001184
     -0.54635      1.96653      3.32956        -0.006620      0.004828     -0.009762
      0.72465     -1.93097      8.20416        -0.006696     -0.000424     -0.004414
      0.75716     -1.92832     11.42051        -0.008802      0.001000     -0.007504
      0.86318     -5.00363      8.29750        -0.011517     -0.001700      0.020089
      2.05355      0.25666      3.40214        -0.035818      0.013594     -0.008642
      4.91180      1.88254      6.47539        -0.008487     -0.002049     -0.007813
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67725458 eV

  ML energy  without entropy=     -320.67725458  ML energy(sigma->0) =     -320.67725458

      MLFF:  cpu time      0.0111: real time      0.0130
     LOOP+:  cpu time      0.0111: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.08025552 E(eV): -.32067725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1158  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79309   -13.31767   -14.69803     0.55762    -1.25493    -0.50353
  in kB     -27.46658   -26.51986   -29.26860     1.11041    -2.49898    -1.00269
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -27.466     -26.520     -29.269       1.110      -2.499      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10059      0.25549      6.51281        -0.029163      0.000521      0.000612
      0.39614     -4.01388      4.78390         0.036247      0.042239      0.005760
      1.40468     -3.05735      4.71883         0.165910     -0.105357     -0.012199
      1.04339     -1.98495      4.79375         0.094952     -0.000556     -0.018254
     -2.04381      3.69324      8.64442         0.042415     -0.069628      0.001900
      2.07808     -3.19366      5.58338         0.028558     -0.050343      0.003016
     -5.04585     -1.68692      9.73504        -0.005047     -0.002608      0.003722
     -4.22789     -3.35426      7.84186        -0.009922      0.003244      0.001533
     -3.35422     -0.84614      7.87133        -0.007076      0.001900      0.001054
     -1.77873      0.13862      9.79195        -0.010380      0.007862     -0.002088
     -1.75907      1.37031      2.44381        -0.018348     -0.001356      0.017121
     -1.74153      1.14811      7.36029        -0.001335     -0.002202     -0.007425
     -0.93917      1.81261      4.90192         0.024568     -0.003284      0.000275
     -0.81551      3.51988      6.93058        -0.010414     -0.002126      0.008661
     -0.75005     -1.32651      7.78667        -0.003897      0.002487      0.006393
     -0.53082     -1.03681     11.88436        -0.004622      0.004285     -0.007210
     -4.41057      2.08853      9.67341        -0.038386      0.143737      0.012782
      0.70567     -3.49716      7.68671        -0.013304     -0.003647      0.008861
      0.83293      5.57975      6.67562        -0.001958     -0.007710     -0.003876
      0.78821      1.14730      2.93035         0.000272      0.018664     -0.030610
      0.89489     -1.84636      9.81386         0.006244      0.005886     -0.002856
      0.88174      1.45638      6.85534         0.002269      0.010427      0.025200
      1.44533     -4.94419      9.80464         0.018144      0.002511      0.002645
      1.91640     -1.18454      7.46779        -0.003936     -0.002807     -0.007131
      1.80722     -0.36007      4.87005        -0.086656     -0.000042     -0.007279
     -2.08518      1.07730     12.21145        -0.020321     -0.001021     -0.003091
     -5.86356     -1.31154      7.24143        -0.008996      0.000070      0.003712
     -1.76899      5.90314      7.24921         0.005961      0.006882      0.006896
     -0.59322     -5.69675      8.22342        -0.007437     -0.008899      0.059891
      3.68037      0.90844      6.65881        -0.010135     -0.005566     -0.041577
      4.53690      3.40846      6.97093        -0.013150     -0.000917     -0.008722
     -4.62371     -1.81236      8.16723        -0.013309      0.004615      0.003517
     -1.88519     -0.24075      8.19948        -0.012253      0.002553     -0.002711
     -1.87754     -0.30040     11.36427        -0.013928      0.000762     -0.006313
     -0.68345      5.05199      6.40093        -0.009728     -0.000532      0.004686
     -0.58696      1.94592      6.49317         0.006219     -0.005268      0.001168
     -0.54636      1.96653      3.32955        -0.006639      0.004852     -0.009788
      0.72464     -1.93097      8.20415        -0.006708     -0.000426     -0.004413
      0.75715     -1.92832     11.42050        -0.008820      0.000997     -0.007509
      0.86316     -5.00363      8.29753        -0.011552     -0.001707      0.020115
      2.05350      0.25668      3.40213        -0.035841      0.013571     -0.008637
      4.91179      1.88254      6.47538        -0.008498     -0.002063     -0.007830
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67774660 eV

  ML energy  without entropy=     -320.67774660  ML energy(sigma->0) =     -320.67774660

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.08223971 E(eV): -.32067775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1159  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79425   -13.31998   -14.69845     0.55559    -1.25456    -0.50357
  in kB     -27.46888   -26.52446   -29.26945     1.10636    -2.49824    -1.00277
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.75 kB
  Total+kin.   -27.469     -26.524     -29.269       1.106      -2.498      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10055      0.25550      6.51281        -0.029170      0.000477      0.000573
      0.39626     -4.01375      4.78392         0.036383      0.042272      0.005755
      1.40522     -3.05769      4.71879         0.166026     -0.105409     -0.012128
      1.04462     -1.98496      4.79351         0.094933     -0.000631     -0.018199
     -2.04326      3.69234      8.64444         0.042400     -0.069594      0.001917
      2.07845     -3.19431      5.58342         0.028579     -0.050371      0.003024
     -5.04586     -1.68693      9.73505        -0.005057     -0.002655      0.003725
     -4.22791     -3.35425      7.84187        -0.009940      0.003250      0.001496
     -3.35424     -0.84613      7.87133        -0.007095      0.001906      0.001068
     -1.77876      0.13864      9.79194        -0.010385      0.007882     -0.002091
     -1.75912      1.37031      2.44385        -0.018370     -0.001368      0.017138
     -1.74153      1.14810      7.36027        -0.001342     -0.002213     -0.007447
     -0.93912      1.81260      4.90192         0.024568     -0.003244      0.000265
     -0.81554      3.51988      6.93060        -0.010388     -0.002136      0.008675
     -0.75006     -1.32650      7.78668        -0.003914      0.002477      0.006410
     -0.53083     -1.03680     11.88434        -0.004636      0.004286     -0.007220
     -4.41067      2.08888      9.67344        -0.038369      0.144008      0.012776
      0.70564     -3.49717      7.68674        -0.013309     -0.003649      0.008870
      0.83293      5.57973      6.67561        -0.001963     -0.007722     -0.003893
      0.78821      1.14735      2.93027         0.000272      0.018679     -0.030601
      0.89491     -1.84635      9.81385         0.006250      0.005886     -0.002855
      0.88175      1.45641      6.85540         0.002265      0.010408      0.025186
      1.44538     -4.94419      9.80464         0.018172      0.002510      0.002644
      1.91639     -1.18455      7.46777        -0.003934     -0.002794     -0.007101
      1.80701     -0.36007      4.87003        -0.086514     -0.000140     -0.007312
     -2.08523      1.07730     12.21144        -0.020359     -0.001019     -0.003104
     -5.86358     -1.31154      7.24144        -0.009017      0.000076      0.003724
     -1.76897      5.90316      7.24923         0.005955      0.006893      0.006873
     -0.59324     -5.69677      8.22357        -0.007459     -0.008889      0.059929
      3.68034      0.90843      6.65871        -0.010146     -0.005569     -0.041620
      4.53687      3.40845      6.97090        -0.013160     -0.000923     -0.008733
     -4.62373     -1.81235      8.16724        -0.013337      0.004612      0.003519
     -1.88521     -0.24075      8.19948        -0.012279      0.002557     -0.002711
     -1.87756     -0.30040     11.36426        -0.013957      0.000763     -0.006322
     -0.68346      5.05199      6.40094        -0.009742     -0.000555      0.004696
     -0.58695      1.94591      6.49317         0.006215     -0.005260      0.001153
     -0.54637      1.96654      3.32954        -0.006659      0.004876     -0.009814
      0.72463     -1.93097      8.20414        -0.006720     -0.000427     -0.004412
      0.75713     -1.92832     11.42049        -0.008839      0.000993     -0.007513
      0.86315     -5.00363      8.29756        -0.011587     -0.001714      0.020140
      2.05345      0.25670      3.40212        -0.035865      0.013548     -0.008632
      4.91177      1.88253      6.47536        -0.008508     -0.002077     -0.007848
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67823886 eV

  ML energy  without entropy=     -320.67823886  ML energy(sigma->0) =     -320.67823886

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.08422373 E(eV): -.32067824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1160  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79542   -13.32230   -14.69890     0.55356    -1.25419    -0.50360
  in kB     -27.47121   -26.52907   -29.27033     1.10231    -2.49750    -1.00282
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -27.471     -26.529     -29.270       1.102      -2.497      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10051      0.25550      6.51281        -0.029176      0.000432      0.000534
      0.39638     -4.01361      4.78394         0.036519      0.042304      0.005749
      1.40576     -3.05803      4.71875         0.166140     -0.105459     -0.012055
      1.04585     -1.98497      4.79327         0.094910     -0.000705     -0.018139
     -2.04271      3.69144      8.64446         0.042385     -0.069559      0.001934
      2.07882     -3.19496      5.58345         0.028601     -0.050397      0.003032
     -5.04588     -1.68693      9.73506        -0.005067     -0.002701      0.003728
     -4.22794     -3.35424      7.84187        -0.009959      0.003255      0.001460
     -3.35426     -0.84613      7.87133        -0.007113      0.001911      0.001082
     -1.77878      0.13865      9.79194        -0.010390      0.007902     -0.002094
     -1.75916      1.37031      2.44389        -0.018392     -0.001380      0.017155
     -1.74154      1.14810      7.36026        -0.001350     -0.002224     -0.007470
     -0.93906      1.81259      4.90192         0.024568     -0.003204      0.000255
     -0.81556      3.51987      6.93062        -0.010361     -0.002147      0.008688
     -0.75007     -1.32650      7.78670        -0.003931      0.002468      0.006427
     -0.53084     -1.03679     11.88432        -0.004649      0.004287     -0.007230
     -4.41076      2.08923      9.67347        -0.038350      0.144277      0.012770
      0.70561     -3.49718      7.68676        -0.013313     -0.003650      0.008878
      0.83292      5.57971      6.67561        -0.001967     -0.007734     -0.003913
      0.78821      1.14739      2.93020         0.000272      0.018693     -0.030591
      0.89492     -1.84633      9.81384         0.006256      0.005886     -0.002854
      0.88175      1.45643      6.85546         0.002261      0.010388      0.025171
      1.44542     -4.94418      9.80465         0.018200      0.002508      0.002643
      1.91638     -1.18456      7.46775        -0.003933     -0.002781     -0.007071
      1.80680     -0.36007      4.87001        -0.086371     -0.000238     -0.007344
     -2.08528      1.07729     12.21143        -0.020397     -0.001017     -0.003116
     -5.86360     -1.31154      7.24145        -0.009038      0.000081      0.003735
     -1.76896      5.90317      7.24925         0.005949      0.006903      0.006849
     -0.59326     -5.69679      8.22372        -0.007481     -0.008878      0.059966
      3.68032      0.90841      6.65861        -0.010156     -0.005572     -0.041661
      4.53684      3.40845      6.97088        -0.013169     -0.000929     -0.008744
     -4.62375     -1.81235      8.16724        -0.013365      0.004610      0.003521
     -1.88523     -0.24075      8.19948        -0.012304      0.002561     -0.002711
     -1.87758     -0.30040     11.36425        -0.013987      0.000765     -0.006331
     -0.68347      5.05199      6.40095        -0.009757     -0.000578      0.004706
     -0.58694      1.94590      6.49318         0.006212     -0.005252      0.001137
     -0.54637      1.96655      3.32952        -0.006678      0.004900     -0.009839
      0.72462     -1.93097      8.20414        -0.006732     -0.000429     -0.004411
      0.75712     -1.92832     11.42048        -0.008858      0.000989     -0.007518
      0.86313     -5.00363      8.29758        -0.011622     -0.001721      0.020165
      2.05340      0.25671      3.40211        -0.035888      0.013525     -0.008626
      4.91176      1.88253      6.47535        -0.008519     -0.002091     -0.007866
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67873137 eV

  ML energy  without entropy=     -320.67873137  ML energy(sigma->0) =     -320.67873137

      MLFF:  cpu time      0.0140: real time      0.0200
     LOOP+:  cpu time      0.0140: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.08620761 E(eV): -.32067873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1161  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79658   -13.32462   -14.69934     0.55152    -1.25381    -0.50363
  in kB     -27.47353   -26.53370   -29.27121     1.09827    -2.49675    -1.00289
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -27.473     -26.534     -29.271       1.098      -2.497      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10047      0.25550      6.51281        -0.029181      0.000388      0.000494
      0.39650     -4.01347      4.78396         0.036656      0.042335      0.005744
      1.40629     -3.05837      4.71871         0.166252     -0.105507     -0.011982
      1.04708     -1.98497      4.79304         0.094884     -0.000780     -0.018079
     -2.04216      3.69054      8.64449         0.042369     -0.069521      0.001951
      2.07919     -3.19562      5.58349         0.028622     -0.050422      0.003040
     -5.04589     -1.68694      9.73507        -0.005077     -0.002747      0.003730
     -4.22796     -3.35423      7.84187        -0.009977      0.003261      0.001423
     -3.35428     -0.84613      7.87134        -0.007131      0.001917      0.001096
     -1.77881      0.13867      9.79193        -0.010396      0.007922     -0.002097
     -1.75921      1.37030      2.44393        -0.018414     -0.001392      0.017172
     -1.74154      1.14809      7.36024        -0.001358     -0.002235     -0.007492
     -0.93900      1.81258      4.90192         0.024567     -0.003165      0.000245
     -0.81559      3.51987      6.93064        -0.010334     -0.002157      0.008701
     -0.75008     -1.32649      7.78671        -0.003947      0.002459      0.006444
     -0.53085     -1.03678     11.88431        -0.004663      0.004288     -0.007240
     -4.41085      2.08958      9.67350        -0.038331      0.144546      0.012763
      0.70557     -3.49719      7.68678        -0.013318     -0.003652      0.008887
      0.83292      5.57969      6.67560        -0.001970     -0.007746     -0.003933
      0.78822      1.14744      2.93012         0.000272      0.018707     -0.030581
      0.89494     -1.84632      9.81384         0.006261      0.005886     -0.002854
      0.88176      1.45646      6.85552         0.002257      0.010367      0.025156
      1.44547     -4.94417      9.80466         0.018227      0.002506      0.002642
      1.91637     -1.18456      7.46773        -0.003931     -0.002768     -0.007041
      1.80659     -0.36007      4.87000        -0.086225     -0.000337     -0.007376
     -2.08533      1.07729     12.21142        -0.020434     -0.001015     -0.003129
     -5.86362     -1.31154      7.24146        -0.009059      0.000087      0.003747
     -1.76894      5.90319      7.24926         0.005942      0.006913      0.006825
     -0.59328     -5.69681      8.22386        -0.007503     -0.008868      0.060002
      3.68029      0.90840      6.65851        -0.010166     -0.005575     -0.041702
      4.53681      3.40845      6.97086        -0.013179     -0.000936     -0.008755
     -4.62377     -1.81234      8.16725        -0.013393      0.004608      0.003523
     -1.88525     -0.24074      8.19947        -0.012330      0.002565     -0.002711
     -1.87760     -0.30040     11.36424        -0.014016      0.000767     -0.006340
     -0.68349      5.05199      6.40095        -0.009771     -0.000601      0.004716
     -0.58693      1.94589      6.49318         0.006208     -0.005244      0.001121
     -0.54638      1.96655      3.32951        -0.006698      0.004923     -0.009865
      0.72461     -1.93097      8.20413        -0.006744     -0.000431     -0.004410
      0.75711     -1.92832     11.42047        -0.008877      0.000986     -0.007522
      0.86312     -5.00364      8.29761        -0.011657     -0.001728      0.020191
      2.05335      0.25673      3.40210        -0.035910      0.013500     -0.008619
      4.91175      1.88253      6.47534        -0.008530     -0.002105     -0.007884
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67922411 eV

  ML energy  without entropy=     -320.67922411  ML energy(sigma->0) =     -320.67922411

      MLFF:  cpu time      0.0178: real time      0.0185
     LOOP+:  cpu time      0.0178: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.08819135 E(eV): -.32067922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1162  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79776   -13.32695   -14.69979     0.54950    -1.25344    -0.50365
  in kB     -27.47588   -26.53835   -29.27211     1.09424    -2.49601    -1.00293
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -27.476     -26.538     -29.272       1.094      -2.496      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10042      0.25550      6.51282        -0.029186      0.000342      0.000453
      0.39661     -4.01334      4.78397         0.036794      0.042364      0.005739
      1.40683     -3.05871      4.71867         0.166362     -0.105553     -0.011907
      1.04831     -1.98498      4.79280         0.094856     -0.000854     -0.018018
     -2.04161      3.68964      8.64451         0.042356     -0.069482      0.001965
      2.07956     -3.19627      5.58353         0.028643     -0.050445      0.003048
     -5.04590     -1.68695      9.73507        -0.005087     -0.002793      0.003733
     -4.22798     -3.35423      7.84188        -0.009995      0.003266      0.001386
     -3.35429     -0.84612      7.87134        -0.007149      0.001922      0.001110
     -1.77883      0.13869      9.79193        -0.010401      0.007942     -0.002100
     -1.75925      1.37030      2.44397        -0.018436     -0.001404      0.017189
     -1.74154      1.14808      7.36022        -0.001366     -0.002246     -0.007514
     -0.93894      1.81258      4.90192         0.024566     -0.003126      0.000234
     -0.81561      3.51986      6.93066        -0.010306     -0.002168      0.008713
     -0.75009     -1.32649      7.78673        -0.003964      0.002449      0.006461
     -0.53087     -1.03677     11.88429        -0.004676      0.004289     -0.007250
     -4.41094      2.08993      9.67353        -0.038310      0.144814      0.012756
      0.70554     -3.49720      7.68680        -0.013322     -0.003653      0.008895
      0.83291      5.57967      6.67559        -0.001974     -0.007757     -0.003953
      0.78822      1.14748      2.93005         0.000271      0.018721     -0.030570
      0.89495     -1.84630      9.81383         0.006267      0.005886     -0.002853
      0.88176      1.45648      6.85558         0.002254      0.010346      0.025141
      1.44551     -4.94417      9.80466         0.018255      0.002505      0.002640
      1.91636     -1.18457      7.46772        -0.003930     -0.002755     -0.007011
      1.80638     -0.36007      4.86998        -0.086077     -0.000437     -0.007408
     -2.08538      1.07729     12.21142        -0.020472     -0.001012     -0.003142
     -5.86365     -1.31154      7.24147        -0.009080      0.000092      0.003758
     -1.76893      5.90321      7.24928         0.005936      0.006922      0.006801
     -0.59329     -5.69684      8.22401        -0.007527     -0.008856      0.060040
      3.68027      0.90838      6.65841        -0.010176     -0.005578     -0.041743
      4.53678      3.40845      6.97084        -0.013188     -0.000942     -0.008766
     -4.62379     -1.81234      8.16725        -0.013421      0.004606      0.003525
     -1.88526     -0.24074      8.19947        -0.012356      0.002570     -0.002711
     -1.87762     -0.30039     11.36423        -0.014046      0.000769     -0.006349
     -0.68350      5.05199      6.40096        -0.009785     -0.000624      0.004726
     -0.58692      1.94589      6.49318         0.006205     -0.005237      0.001105
     -0.54639      1.96656      3.32950        -0.006717      0.004947     -0.009890
      0.72460     -1.93097      8.20413        -0.006755     -0.000432     -0.004409
      0.75710     -1.92832     11.42046        -0.008896      0.000982     -0.007526
      0.86310     -5.00364      8.29764        -0.011692     -0.001735      0.020216
      2.05330      0.25675      3.40208        -0.035932      0.013475     -0.008612
      4.91174      1.88253      6.47533        -0.008541     -0.002119     -0.007902
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.67971710 eV

  ML energy  without entropy=     -320.67971710  ML energy(sigma->0) =     -320.67971710

      MLFF:  cpu time      0.0152: real time      0.0161
     LOOP+:  cpu time      0.0152: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.09017498 E(eV): -.32067972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1163  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79893   -13.32929   -14.70023     0.54748    -1.25306    -0.50368
  in kB     -27.47821   -26.54300   -29.27298     1.09021    -2.49526    -1.00300
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.76 kB
  Total+kin.   -27.478     -26.543     -29.273       1.090      -2.495      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10038      0.25550      6.51282        -0.029191      0.000297      0.000412
      0.39673     -4.01320      4.78399         0.036933      0.042393      0.005734
      1.40737     -3.05906      4.71863         0.166470     -0.105597     -0.011832
      1.04954     -1.98499      4.79257         0.094826     -0.000929     -0.017956
     -2.04107      3.68874      8.64454         0.042339     -0.069440      0.001982
      2.07993     -3.19692      5.58357         0.028665     -0.050468      0.003056
     -5.04591     -1.68695      9.73508        -0.005097     -0.002839      0.003736
     -4.22801     -3.35422      7.84188        -0.010014      0.003271      0.001349
     -3.35431     -0.84612      7.87134        -0.007167      0.001927      0.001123
     -1.77886      0.13871      9.79192        -0.010406      0.007961     -0.002102
     -1.75930      1.37030      2.44401        -0.018458     -0.001416      0.017206
     -1.74155      1.14808      7.36020        -0.001375     -0.002256     -0.007537
     -0.93888      1.81257      4.90192         0.024565     -0.003087      0.000224
     -0.81564      3.51986      6.93068        -0.010278     -0.002178      0.008725
     -0.75010     -1.32648      7.78675        -0.003981      0.002440      0.006478
     -0.53088     -1.03676     11.88427        -0.004689      0.004289     -0.007260
     -4.41104      2.09028      9.67356        -0.038289      0.145081      0.012748
      0.70551     -3.49720      7.68682        -0.013326     -0.003655      0.008903
      0.83291      5.57966      6.67558        -0.001978     -0.007769     -0.003973
      0.78822      1.14753      2.92997         0.000271      0.018734     -0.030558
      0.89497     -1.84629      9.81382         0.006272      0.005886     -0.002853
      0.88177      1.45651      6.85564         0.002249      0.010325      0.025126
      1.44555     -4.94416      9.80467         0.018282      0.002503      0.002639
      1.91636     -1.18458      7.46770        -0.003928     -0.002743     -0.006982
      1.80617     -0.36007      4.86996        -0.085927     -0.000538     -0.007439
     -2.08543      1.07729     12.21141        -0.020510     -0.001010     -0.003155
     -5.86367     -1.31154      7.24148        -0.009101      0.000098      0.003770
     -1.76891      5.90322      7.24930         0.005929      0.006932      0.006777
     -0.59331     -5.69686      8.22415        -0.007549     -0.008845      0.060075
      3.68024      0.90837      6.65830        -0.010186     -0.005580     -0.041783
      4.53674      3.40845      6.97082        -0.013198     -0.000948     -0.008777
     -4.62381     -1.81233      8.16726        -0.013449      0.004604      0.003527
     -1.88528     -0.24073      8.19947        -0.012381      0.002574     -0.002711
     -1.87764     -0.30039     11.36422        -0.014075      0.000772     -0.006358
     -0.68351      5.05199      6.40097        -0.009799     -0.000647      0.004735
     -0.58691      1.94588      6.49318         0.006201     -0.005229      0.001089
     -0.54640      1.96657      3.32948        -0.006736      0.004970     -0.009916
      0.72459     -1.93097      8.20412        -0.006767     -0.000434     -0.004407
      0.75709     -1.92832     11.42045        -0.008915      0.000979     -0.007531
      0.86308     -5.00364      8.29767        -0.011728     -0.001742      0.020240
      2.05325      0.25677      3.40207        -0.035953      0.013449     -0.008603
      4.91173      1.88252      6.47532        -0.008552     -0.002133     -0.007920
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68021030 eV

  ML energy  without entropy=     -320.68021030  ML energy(sigma->0) =     -320.68021030

      MLFF:  cpu time      0.0134: real time      0.0322
     LOOP+:  cpu time      0.0134: real time      0.0322

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.09215849 E(eV): -.32068021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1164  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80010   -13.33164   -14.70066     0.54545    -1.25268    -0.50372
  in kB     -27.48054   -26.54767   -29.27384     1.08618    -2.49450    -1.00308
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -27.480     -26.548     -29.274       1.086      -2.494      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10034      0.25550      6.51282        -0.029195      0.000251      0.000369
      0.39685     -4.01306      4.78401         0.037072      0.042421      0.005729
      1.40791     -3.05940      4.71859         0.166577     -0.105639     -0.011755
      1.05077     -1.98501      4.79234         0.094794     -0.001004     -0.017893
     -2.04052      3.68784      8.64457         0.042321     -0.069396      0.001999
      2.08030     -3.19757      5.58361         0.028686     -0.050490      0.003064
     -5.04592     -1.68696      9.73509        -0.005107     -0.002885      0.003738
     -4.22803     -3.35421      7.84188        -0.010032      0.003277      0.001312
     -3.35433     -0.84611      7.87134        -0.007185      0.001933      0.001137
     -1.77888      0.13873      9.79192        -0.010412      0.007981     -0.002105
     -1.75934      1.37029      2.44406        -0.018480     -0.001428      0.017223
     -1.74155      1.14807      7.36018        -0.001383     -0.002267     -0.007559
     -0.93882      1.81256      4.90192         0.024564     -0.003049      0.000213
     -0.81566      3.51985      6.93070        -0.010249     -0.002189      0.008736
     -0.75011     -1.32647      7.78676        -0.003998      0.002431      0.006495
     -0.53089     -1.03675     11.88425        -0.004703      0.004290     -0.007270
     -4.41113      2.09063      9.67360        -0.038266      0.145347      0.012740
      0.70548     -3.49721      7.68684        -0.013331     -0.003656      0.008911
      0.83290      5.57964      6.67557        -0.001981     -0.007780     -0.003993
      0.78822      1.14758      2.92990         0.000271      0.018746     -0.030546
      0.89498     -1.84627      9.81382         0.006278      0.005885     -0.002852
      0.88177      1.45653      6.85570         0.002245      0.010303      0.025110
      1.44560     -4.94415      9.80468         0.018309      0.002502      0.002638
      1.91635     -1.18458      7.46768        -0.003927     -0.002730     -0.006952
      1.80596     -0.36008      4.86994        -0.085774     -0.000639     -0.007471
     -2.08548      1.07728     12.21140        -0.020547     -0.001008     -0.003168
     -5.86369     -1.31154      7.24149        -0.009122      0.000103      0.003781
     -1.76890      5.90324      7.24931         0.005922      0.006941      0.006752
     -0.59333     -5.69688      8.22430        -0.007571     -0.008834      0.060109
      3.68022      0.90836      6.65820        -0.010196     -0.005583     -0.041823
      4.53671      3.40844      6.97080        -0.013207     -0.000954     -0.008787
     -4.62382     -1.81232      8.16726        -0.013477      0.004601      0.003529
     -1.88530     -0.24073      8.19946        -0.012407      0.002578     -0.002711
     -1.87766     -0.30039     11.36421        -0.014105      0.000774     -0.006367
     -0.68353      5.05199      6.40097        -0.009813     -0.000669      0.004744
     -0.58690      1.94587      6.49318         0.006197     -0.005222      0.001073
     -0.54641      1.96657      3.32947        -0.006755      0.004993     -0.009941
      0.72458     -1.93097      8.20411        -0.006779     -0.000435     -0.004406
      0.75707     -1.92832     11.42044        -0.008934      0.000975     -0.007535
      0.86307     -5.00364      8.29770        -0.011763     -0.001749      0.020265
      2.05320      0.25679      3.40206        -0.035974      0.013422     -0.008595
      4.91172      1.88252      6.47531        -0.008563     -0.002147     -0.007938
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68070374 eV

  ML energy  without entropy=     -320.68070374  ML energy(sigma->0) =     -320.68070374

      MLFF:  cpu time      0.0114: real time      0.0306
     LOOP+:  cpu time      0.0114: real time      0.0306

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.09414191 E(eV): -.32068070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1165  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80127   -13.33399   -14.70109     0.54343    -1.25230    -0.50376
  in kB     -27.48287   -26.55236   -29.27470     1.08215    -2.49373    -1.00316
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -27.483     -26.552     -29.275       1.082      -2.494      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10030      0.25550      6.51282        -0.029198      0.000204      0.000326
      0.39697     -4.01293      4.78403         0.037212      0.042447      0.005724
      1.40845     -3.05974      4.71855         0.166681     -0.105678     -0.011678
      1.05200     -1.98502      4.79211         0.094759     -0.001080     -0.017830
     -2.03997      3.68694      8.64459         0.042303     -0.069350      0.002017
      2.08067     -3.19823      5.58365         0.028707     -0.050511      0.003072
     -5.04594     -1.68697      9.73510        -0.005117     -0.002930      0.003741
     -4.22806     -3.35420      7.84189        -0.010050      0.003282      0.001274
     -3.35435     -0.84611      7.87135        -0.007203      0.001938      0.001151
     -1.77891      0.13875      9.79191        -0.010417      0.008001     -0.002108
     -1.75939      1.37029      2.44410        -0.018501     -0.001440      0.017239
     -1.74155      1.14807      7.36016        -0.001392     -0.002278     -0.007581
     -0.93876      1.81255      4.90192         0.024563     -0.003010      0.000202
     -0.81569      3.51985      6.93073        -0.010220     -0.002200      0.008746
     -0.75012     -1.32647      7.78678        -0.004015      0.002421      0.006512
     -0.53090     -1.03674     11.88424        -0.004716      0.004291     -0.007280
     -4.41122      2.09098      9.67363        -0.038243      0.145612      0.012731
      0.70544     -3.49722      7.68686        -0.013335     -0.003658      0.008919
      0.83290      5.57962      6.67556        -0.001985     -0.007791     -0.004013
      0.78822      1.14762      2.92983         0.000271      0.018758     -0.030534
      0.89500     -1.84626      9.81381         0.006283      0.005885     -0.002851
      0.88178      1.45656      6.85576         0.002241      0.010280      0.025094
      1.44564     -4.94415      9.80468         0.018335      0.002500      0.002637
      1.91634     -1.18459      7.46767        -0.003926     -0.002718     -0.006921
      1.80576     -0.36008      4.86992        -0.085619     -0.000741     -0.007502
     -2.08552      1.07728     12.21139        -0.020584     -0.001005     -0.003180
     -5.86371     -1.31154      7.24149        -0.009143      0.000109      0.003792
     -1.76889      5.90326      7.24933         0.005916      0.006950      0.006728
     -0.59335     -5.69690      8.22444        -0.007592     -0.008823      0.060142
      3.68019      0.90834      6.65810        -0.010206     -0.005586     -0.041862
      4.53668      3.40844      6.97078        -0.013216     -0.000960     -0.008798
     -4.62384     -1.81232      8.16727        -0.013506      0.004599      0.003531
     -1.88531     -0.24073      8.19946        -0.012433      0.002582     -0.002711
     -1.87768     -0.30039     11.36420        -0.014134      0.000776     -0.006376
     -0.68354      5.05199      6.40098        -0.009827     -0.000692      0.004752
     -0.58690      1.94587      6.49318         0.006194     -0.005214      0.001056
     -0.54642      1.96658      3.32945        -0.006774      0.005016     -0.009967
      0.72457     -1.93097      8.20411        -0.006791     -0.000437     -0.004405
      0.75706     -1.92831     11.42043        -0.008954      0.000972     -0.007539
      0.86305     -5.00365      8.29772        -0.011799     -0.001756      0.020289
      2.05315      0.25681      3.40205        -0.035994      0.013394     -0.008585
      4.91170      1.88252      6.47530        -0.008574     -0.002161     -0.007956
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68119740 eV

  ML energy  without entropy=     -320.68119740  ML energy(sigma->0) =     -320.68119740

      MLFF:  cpu time      0.0103: real time      0.0133
     LOOP+:  cpu time      0.0103: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.09612524 E(eV): -.32068120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1166  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80244   -13.33635   -14.70152     0.54141    -1.25191    -0.50381
  in kB     -27.48520   -26.55706   -29.27555     1.07813    -2.49297    -1.00325
  external pressure =      -27.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.77 kB
  Total+kin.   -27.485     -26.557     -29.276       1.078      -2.493      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10026      0.25550      6.51282        -0.029201      0.000157      0.000282
      0.39709     -4.01279      4.78405         0.037353      0.042473      0.005720
      1.40899     -3.06008      4.71852         0.166783     -0.105716     -0.011599
      1.05322     -1.98503      4.79187         0.094722     -0.001155     -0.017766
     -2.03942      3.68604      8.64462         0.042285     -0.069302      0.002034
      2.08104     -3.19888      5.58369         0.028727     -0.050530      0.003080
     -5.04595     -1.68697      9.73511        -0.005128     -0.002976      0.003743
     -4.22808     -3.35420      7.84189        -0.010069      0.003287      0.001237
     -3.35436     -0.84610      7.87135        -0.007221      0.001944      0.001165
     -1.77893      0.13877      9.79191        -0.010422      0.008021     -0.002111
     -1.75943      1.37029      2.44414        -0.018523     -0.001452      0.017255
     -1.74156      1.14806      7.36015        -0.001400     -0.002288     -0.007603
     -0.93870      1.81254      4.90192         0.024561     -0.002972      0.000192
     -0.81571      3.51984      6.93075        -0.010190     -0.002210      0.008756
     -0.75013     -1.32646      7.78679        -0.004032      0.002412      0.006529
     -0.53091     -1.03673     11.88422        -0.004730      0.004292     -0.007290
     -4.41132      2.09134      9.67366        -0.038218      0.145876      0.012722
      0.70541     -3.49723      7.68689        -0.013340     -0.003659      0.008927
      0.83289      5.57960      6.67555        -0.001989     -0.007802     -0.004033
      0.78822      1.14767      2.92975         0.000271      0.018770     -0.030521
      0.89502     -1.84625      9.81380         0.006288      0.005884     -0.002851
      0.88179      1.45658      6.85582         0.002237      0.010257      0.025078
      1.44569     -4.94414      9.80469         0.018362      0.002498      0.002635
      1.91633     -1.18460      7.46765        -0.003924     -0.002706     -0.006891
      1.80555     -0.36008      4.86991        -0.085463     -0.000844     -0.007533
     -2.08557      1.07728     12.21138        -0.020622     -0.001002     -0.003193
     -5.86374     -1.31154      7.24150        -0.009164      0.000115      0.003804
     -1.76887      5.90327      7.24935         0.005908      0.006958      0.006703
     -0.59337     -5.69692      8.22459        -0.007614     -0.008811      0.060174
      3.68017      0.90833      6.65800        -0.010215     -0.005588     -0.041900
      4.53665      3.40844      6.97076        -0.013226     -0.000966     -0.008809
     -4.62386     -1.81231      8.16727        -0.013534      0.004597      0.003532
     -1.88533     -0.24072      8.19945        -0.012458      0.002586     -0.002711
     -1.87770     -0.30039     11.36419        -0.014163      0.000779     -0.006384
     -0.68355      5.05199      6.40099        -0.009841     -0.000715      0.004761
     -0.58689      1.94586      6.49319         0.006190     -0.005207      0.001040
     -0.54643      1.96659      3.32944        -0.006793      0.005039     -0.009992
      0.72456     -1.93097      8.20410        -0.006802     -0.000438     -0.004403
      0.75705     -1.92831     11.42042        -0.008973      0.000968     -0.007543
      0.86304     -5.00365      8.29775        -0.011835     -0.001763      0.020314
      2.05310      0.25683      3.40204        -0.036014      0.013366     -0.008575
      4.91169      1.88251      6.47529        -0.008585     -0.002175     -0.007974
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68169128 eV

  ML energy  without entropy=     -320.68169128  ML energy(sigma->0) =     -320.68169128

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.09810850 E(eV): -.32068169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1167  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80361   -13.33872   -14.70194     0.53940    -1.25152    -0.50386
  in kB     -27.48753   -26.56177   -29.27639     1.07412    -2.49219    -1.00334
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -27.487     -26.562     -29.276       1.074      -2.492      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10021      0.25550      6.51282        -0.029203      0.000110      0.000237
      0.39721     -4.01265      4.78407         0.037494      0.042497      0.005715
      1.40952     -3.06042      4.71848         0.166882     -0.105751     -0.011519
      1.05445     -1.98504      4.79164         0.094683     -0.001230     -0.017701
     -2.03887      3.68514      8.64464         0.042266     -0.069252      0.002051
      2.08141     -3.19954      5.58373         0.028748     -0.050549      0.003088
     -5.04596     -1.68698      9.73512        -0.005138     -0.003021      0.003745
     -4.22811     -3.35419      7.84189        -0.010087      0.003293      0.001200
     -3.35438     -0.84610      7.87135        -0.007240      0.001949      0.001179
     -1.77896      0.13879      9.79190        -0.010428      0.008041     -0.002113
     -1.75948      1.37028      2.44418        -0.018544     -0.001463      0.017271
     -1.74156      1.14806      7.36013        -0.001409     -0.002299     -0.007625
     -0.93864      1.81254      4.90192         0.024560     -0.002934      0.000181
     -0.81574      3.51983      6.93077        -0.010160     -0.002221      0.008765
     -0.75014     -1.32646      7.78681        -0.004049      0.002403      0.006546
     -0.53092     -1.03672     11.88420        -0.004743      0.004292     -0.007300
     -4.41141      2.09169      9.67369        -0.038192      0.146138      0.012713
      0.70538     -3.49724      7.68691        -0.013344     -0.003660      0.008934
      0.83289      5.57958      6.67554        -0.001993     -0.007813     -0.004053
      0.78822      1.14771      2.92968         0.000270      0.018781     -0.030507
      0.89503     -1.84623      9.81379         0.006293      0.005884     -0.002850
      0.88179      1.45661      6.85589         0.002233      0.010234      0.025061
      1.44573     -4.94414      9.80469         0.018388      0.002496      0.002634
      1.91632     -1.18460      7.46763        -0.003923     -0.002694     -0.006861
      1.80534     -0.36008      4.86989        -0.085304     -0.000948     -0.007564
     -2.08562      1.07728     12.21138        -0.020659     -0.001000     -0.003206
     -5.86376     -1.31154      7.24151        -0.009185      0.000120      0.003815
     -1.76886      5.90329      7.24936         0.005901      0.006967      0.006678
     -0.59339     -5.69694      8.22474        -0.007636     -0.008800      0.060205
      3.68015      0.90832      6.65790        -0.010225     -0.005591     -0.041939
      4.53662      3.40844      6.97073        -0.013235     -0.000972     -0.008820
     -4.62388     -1.81230      8.16728        -0.013562      0.004595      0.003534
     -1.88535     -0.24072      8.19945        -0.012484      0.002591     -0.002711
     -1.87772     -0.30039     11.36419        -0.014193      0.000782     -0.006393
     -0.68357      5.05199      6.40099        -0.009854     -0.000737      0.004769
     -0.58688      1.94585      6.49319         0.006187     -0.005200      0.001023
     -0.54644      1.96660      3.32943        -0.006812      0.005062     -0.010017
      0.72455     -1.93097      8.20410        -0.006814     -0.000440     -0.004402
      0.75704     -1.92831     11.42041        -0.008992      0.000965     -0.007547
      0.86302     -5.00365      8.29778        -0.011871     -0.001770      0.020338
      2.05305      0.25684      3.40203        -0.036033      0.013337     -0.008564
      4.91168      1.88251      6.47528        -0.008596     -0.002189     -0.007991
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68218537 eV

  ML energy  without entropy=     -320.68218537  ML energy(sigma->0) =     -320.68218537

      MLFF:  cpu time      0.0101: real time      0.0180
     LOOP+:  cpu time      0.0101: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.10009170 E(eV): -.32068219E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1168  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80479   -13.34109   -14.70236     0.53738    -1.25113    -0.50391
  in kB     -27.48987   -26.56650   -29.27723     1.07011    -2.49142    -1.00345
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -27.490     -26.566     -29.277       1.070      -2.491      -1.003
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10017      0.25550      6.51282        -0.029204      0.000062      0.000192
      0.39733     -4.01251      4.78409         0.037636      0.042521      0.005711
      1.41006     -3.06076      4.71844         0.166980     -0.105784     -0.011438
      1.05568     -1.98506      4.79141         0.094642     -0.001306     -0.017635
     -2.03833      3.68424      8.64467         0.042247     -0.069200      0.002067
      2.08179     -3.20019      5.58377         0.028769     -0.050567      0.003097
     -5.04597     -1.68699      9.73513        -0.005149     -0.003067      0.003747
     -4.22813     -3.35418      7.84190        -0.010105      0.003298      0.001162
     -3.35440     -0.84609      7.87135        -0.007258      0.001955      0.001192
     -1.77899      0.13881      9.79190        -0.010433      0.008061     -0.002116
     -1.75952      1.37028      2.44422        -0.018566     -0.001475      0.017287
     -1.74156      1.14805      7.36011        -0.001418     -0.002309     -0.007647
     -0.93858      1.81253      4.90192         0.024558     -0.002896      0.000170
     -0.81576      3.51983      6.93079        -0.010129     -0.002231      0.008774
     -0.75015     -1.32645      7.78682        -0.004066      0.002393      0.006563
     -0.53093     -1.03671     11.88418        -0.004757      0.004293     -0.007310
     -4.41150      2.09205      9.67372        -0.038166      0.146400      0.012703
      0.70535     -3.49725      7.68693        -0.013348     -0.003662      0.008942
      0.83288      5.57956      6.67553        -0.001997     -0.007823     -0.004072
      0.78822      1.14776      2.92960         0.000270      0.018791     -0.030493
      0.89505     -1.84622      9.81379         0.006298      0.005883     -0.002849
      0.88180      1.45663      6.85595         0.002229      0.010210      0.025044
      1.44578     -4.94413      9.80470         0.018414      0.002495      0.002632
      1.91631     -1.18461      7.46761        -0.003922     -0.002682     -0.006831
      1.80513     -0.36008      4.86987        -0.085142     -0.001053     -0.007594
     -2.08568      1.07727     12.21137        -0.020695     -0.000997     -0.003219
     -5.86378     -1.31154      7.24152        -0.009206      0.000126      0.003826
     -1.76884      5.90331      7.24938         0.005894      0.006975      0.006652
     -0.59340     -5.69696      8.22488        -0.007658     -0.008788      0.060236
      3.68012      0.90830      6.65780        -0.010234     -0.005593     -0.041976
      4.53658      3.40843      6.97071        -0.013244     -0.000978     -0.008831
     -4.62390     -1.81230      8.16728        -0.013590      0.004592      0.003535
     -1.88537     -0.24072      8.19945        -0.012510      0.002595     -0.002710
     -1.87773     -0.30039     11.36418        -0.014222      0.000785     -0.006402
     -0.68358      5.05199      6.40100        -0.009867     -0.000760      0.004777
     -0.58687      1.94584      6.49319         0.006184     -0.005193      0.001007
     -0.54645      1.96660      3.32941        -0.006830      0.005084     -0.010043
      0.72454     -1.93097      8.20409        -0.006826     -0.000441     -0.004400
      0.75702     -1.92831     11.42040        -0.009012      0.000961     -0.007551
      0.86300     -5.00365      8.29781        -0.011907     -0.001777      0.020362
      2.05300      0.25686      3.40201        -0.036051      0.013307     -0.008552
      4.91167      1.88251      6.47527        -0.008608     -0.002203     -0.008009
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68267967 eV

  ML energy  without entropy=     -320.68267967  ML energy(sigma->0) =     -320.68267967

      MLFF:  cpu time      0.0103: real time      0.0136
     LOOP+:  cpu time      0.0103: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.10207485 E(eV): -.32068268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1169  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80596   -13.34347   -14.70278     0.53537    -1.25074    -0.50396
  in kB     -27.49220   -26.57124   -29.27806     1.06610    -2.49063    -1.00355
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -27.492     -26.571     -29.278       1.066      -2.491      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10013      0.25550      6.51282        -0.029205      0.000014      0.000146
      0.39745     -4.01238      4.78410         0.037778      0.042543      0.005706
      1.41060     -3.06111      4.71840         0.167076     -0.105815     -0.011355
      1.05691     -1.98508      4.79118         0.094598     -0.001381     -0.017569
     -2.03778      3.68335      8.64470         0.042227     -0.069146      0.002084
      2.08216     -3.20085      5.58381         0.028789     -0.050583      0.003105
     -5.04599     -1.68700      9.73514        -0.005159     -0.003112      0.003749
     -4.22815     -3.35417      7.84190        -0.010124      0.003303      0.001125
     -3.35442     -0.84609      7.87136        -0.007276      0.001960      0.001206
     -1.77901      0.13883      9.79189        -0.010438      0.008081     -0.002119
     -1.75957      1.37028      2.44427        -0.018587     -0.001486      0.017303
     -1.74157      1.14805      7.36009        -0.001427     -0.002320     -0.007669
     -0.93852      1.81252      4.90192         0.024555     -0.002858      0.000159
     -0.81579      3.51982      6.93081        -0.010097     -0.002242      0.008782
     -0.75016     -1.32644      7.78684        -0.004083      0.002384      0.006579
     -0.53095     -1.03670     11.88416        -0.004771      0.004294     -0.007320
     -4.41160      2.09240      9.67375        -0.038138      0.146661      0.012693
      0.70531     -3.49726      7.68695        -0.013353     -0.003663      0.008950
      0.83288      5.57954      6.67552        -0.002001     -0.007834     -0.004092
      0.78822      1.14780      2.92953         0.000270      0.018801     -0.030479
      0.89506     -1.84620      9.81378         0.006302      0.005882     -0.002848
      0.88180      1.45666      6.85601         0.002224      0.010185      0.025026
      1.44582     -4.94412      9.80471         0.018440      0.002493      0.002631
      1.91630     -1.18462      7.46760        -0.003920     -0.002670     -0.006800
      1.80492     -0.36008      4.86985        -0.084979     -0.001158     -0.007625
     -2.08573      1.07727     12.21136        -0.020732     -0.000994     -0.003232
     -5.86380     -1.31154      7.24153        -0.009227      0.000131      0.003838
     -1.76883      5.90332      7.24939         0.005886      0.006983      0.006627
     -0.59342     -5.69699      8.22503        -0.007680     -0.008776      0.060265
      3.68010      0.90829      6.65769        -0.010243     -0.005596     -0.042013
      4.53655      3.40843      6.97069        -0.013253     -0.000984     -0.008841
     -4.62392     -1.81229      8.16729        -0.013618      0.004590      0.003537
     -1.88538     -0.24071      8.19944        -0.012535      0.002599     -0.002710
     -1.87775     -0.30039     11.36417        -0.014251      0.000788     -0.006410
     -0.68359      5.05198      6.40101        -0.009880     -0.000782      0.004785
     -0.58686      1.94584      6.49319         0.006180     -0.005187      0.000990
     -0.54646      1.96661      3.32940        -0.006849      0.005106     -0.010068
      0.72453     -1.93097      8.20408        -0.006837     -0.000443     -0.004399
      0.75701     -1.92831     11.42039        -0.009031      0.000957     -0.007555
      0.86299     -5.00366      8.29784        -0.011943     -0.001785      0.020385
      2.05295      0.25688      3.40200        -0.036069      0.013276     -0.008540
      4.91166      1.88250      6.47526        -0.008619     -0.002217     -0.008027
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68317419 eV

  ML energy  without entropy=     -320.68317419  ML energy(sigma->0) =     -320.68317419

      MLFF:  cpu time      0.0099: real time      0.0195
     LOOP+:  cpu time      0.0099: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.10405797 E(eV): -.32068317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1170  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80713   -13.34586   -14.70319     0.53336    -1.25034    -0.50402
  in kB     -27.49454   -26.57599   -29.27889     1.06210    -2.48985    -1.00366
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.78 kB
  Total+kin.   -27.494     -26.576     -29.279       1.062      -2.490      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10009      0.25550      6.51282        -0.029206     -0.000034      0.000099
      0.39758     -4.01224      4.78412         0.037921      0.042565      0.005702
      1.41115     -3.06145      4.71837         0.167169     -0.105843     -0.011272
      1.05813     -1.98509      4.79096         0.094552     -0.001457     -0.017502
     -2.03723      3.68245      8.64472         0.042207     -0.069090      0.002101
      2.08253     -3.20150      5.58385         0.028810     -0.050598      0.003113
     -5.04600     -1.68700      9.73515        -0.005170     -0.003157      0.003751
     -4.22818     -3.35416      7.84190        -0.010142      0.003308      0.001087
     -3.35443     -0.84608      7.87136        -0.007294      0.001965      0.001220
     -1.77904      0.13885      9.79189        -0.010443      0.008101     -0.002122
     -1.75961      1.37027      2.44431        -0.018608     -0.001497      0.017319
     -1.74157      1.14804      7.36007        -0.001436     -0.002330     -0.007691
     -0.93846      1.81252      4.90192         0.024553     -0.002821      0.000149
     -0.81581      3.51982      6.93083        -0.010065     -0.002253      0.008789
     -0.75017     -1.32644      7.78686        -0.004100      0.002375      0.006596
     -0.53096     -1.03669     11.88415        -0.004784      0.004295     -0.007330
     -4.41169      2.09276      9.67378        -0.038109      0.146920      0.012682
      0.70528     -3.49727      7.68697        -0.013357     -0.003664      0.008957
      0.83287      5.57952      6.67551        -0.002005     -0.007844     -0.004112
      0.78822      1.14785      2.92945         0.000270      0.018811     -0.030463
      0.89508     -1.84619      9.81377         0.006307      0.005881     -0.002848
      0.88181      1.45668      6.85607         0.002220      0.010160      0.025009
      1.44587     -4.94412      9.80471         0.018466      0.002491      0.002629
      1.91629     -1.18462      7.46758        -0.003919     -0.002658     -0.006769
      1.80472     -0.36009      4.86983        -0.084813     -0.001264     -0.007655
     -2.08578      1.07727     12.21135        -0.020769     -0.000991     -0.003245
     -5.86382     -1.31154      7.24154        -0.009248      0.000137      0.003849
     -1.76881      5.90334      7.24941         0.005878      0.006990      0.006601
     -0.59344     -5.69701      8.22517        -0.007702     -0.008764      0.060294
      3.68007      0.90828      6.65759        -0.010253     -0.005598     -0.042050
      4.53652      3.40843      6.97067        -0.013262     -0.000990     -0.008852
     -4.62394     -1.81228      8.16729        -0.013647      0.004587      0.003538
     -1.88540     -0.24071      8.19944        -0.012561      0.002603     -0.002710
     -1.87777     -0.30039     11.36416        -0.014281      0.000791     -0.006419
     -0.68361      5.05198      6.40101        -0.009893     -0.000805      0.004792
     -0.58685      1.94583      6.49319         0.006177     -0.005180      0.000974
     -0.54647      1.96662      3.32939        -0.006867      0.005128     -0.010093
      0.72452     -1.93097      8.20408        -0.006849     -0.000444     -0.004397
      0.75700     -1.92831     11.42038        -0.009051      0.000954     -0.007559
      0.86297     -5.00366      8.29786        -0.011980     -0.001792      0.020409
      2.05290      0.25690      3.40199        -0.036087      0.013244     -0.008527
      4.91164      1.88250      6.47524        -0.008631     -0.002231     -0.008045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68366891 eV

  ML energy  without entropy=     -320.68366891  ML energy(sigma->0) =     -320.68366891

      MLFF:  cpu time      0.0103: real time      0.0137
     LOOP+:  cpu time      0.0103: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.10604108 E(eV): -.32068367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1171  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80831   -13.34826   -14.70360     0.53136    -1.24995    -0.50408
  in kB     -27.49688   -26.58076   -29.27971     1.05811    -2.48906    -1.00378
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -27.497     -26.581     -29.280       1.058      -2.489      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10005      0.25550      6.51282        -0.029206     -0.000083      0.000051
      0.39770     -4.01210      4.78414         0.038065      0.042585      0.005698
      1.41169     -3.06179      4.71833         0.167261     -0.105870     -0.011188
      1.05936     -1.98511      4.79073         0.094504     -0.001533     -0.017434
     -2.03668      3.68155      8.64475         0.042187     -0.069031      0.002117
      2.08290     -3.20216      5.58389         0.028830     -0.050613      0.003122
     -5.04601     -1.68701      9.73516        -0.005180     -0.003202      0.003753
     -4.22820     -3.35416      7.84191        -0.010160      0.003313      0.001049
     -3.35445     -0.84608      7.87136        -0.007313      0.001971      0.001233
     -1.77906      0.13887      9.79188        -0.010449      0.008121     -0.002124
     -1.75966      1.37027      2.44435        -0.018629     -0.001509      0.017334
     -1.74157      1.14803      7.36005        -0.001445     -0.002341     -0.007713
     -0.93840      1.81251      4.90192         0.024551     -0.002783      0.000138
     -0.81584      3.51981      6.93085        -0.010033     -0.002264      0.008796
     -0.75018     -1.32643      7.78687        -0.004117      0.002365      0.006613
     -0.53097     -1.03667     11.88413        -0.004798      0.004296     -0.007340
     -4.41178      2.09311      9.67381        -0.038080      0.147179      0.012671
      0.70525     -3.49728      7.68700        -0.013362     -0.003665      0.008964
      0.83287      5.57950      6.67550        -0.002009     -0.007854     -0.004132
      0.78822      1.14789      2.92938         0.000270      0.018820     -0.030447
      0.89509     -1.84617      9.81377         0.006312      0.005880     -0.002847
      0.88181      1.45671      6.85613         0.002215      0.010135      0.024991
      1.44591     -4.94411      9.80472         0.018492      0.002489      0.002627
      1.91628     -1.18463      7.46756        -0.003918     -0.002647     -0.006739
      1.80451     -0.36009      4.86981        -0.084645     -0.001370     -0.007685
     -2.08583      1.07727     12.21135        -0.020805     -0.000988     -0.003258
     -5.86385     -1.31154      7.24155        -0.009269      0.000143      0.003860
     -1.76880      5.90336      7.24943         0.005870      0.006998      0.006576
     -0.59346     -5.69703      8.22532        -0.007724     -0.008752      0.060322
      3.68005      0.90826      6.65749        -0.010262     -0.005601     -0.042086
      4.53649      3.40843      6.97065        -0.013272     -0.000996     -0.008863
     -4.62396     -1.81228      8.16730        -0.013675      0.004585      0.003539
     -1.88542     -0.24071      8.19944        -0.012587      0.002607     -0.002710
     -1.87779     -0.30039     11.36415        -0.014310      0.000794     -0.006427
     -0.68362      5.05198      6.40102        -0.009906     -0.000827      0.004800
     -0.58684      1.94582      6.49319         0.006173     -0.005174      0.000957
     -0.54648      1.96662      3.32937        -0.006885      0.005150     -0.010119
      0.72451     -1.93097      8.20407        -0.006861     -0.000446     -0.004395
      0.75699     -1.92831     11.42037        -0.009070      0.000950     -0.007563
      0.86295     -5.00366      8.29789        -0.012016     -0.001799      0.020432
      2.05285      0.25692      3.40198        -0.036104      0.013212     -0.008513
      4.91163      1.88250      6.47523        -0.008642     -0.002245     -0.008063
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68416383 eV

  ML energy  without entropy=     -320.68416383  ML energy(sigma->0) =     -320.68416383

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.10802418 E(eV): -.32068416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1172  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80949   -13.35066   -14.70401     0.52935    -1.24955    -0.50414
  in kB     -27.49922   -26.58554   -29.28052     1.05412    -2.48826    -1.00390
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -27.499     -26.585     -29.281       1.054      -2.488      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.10000      0.25550      6.51282        -0.029205     -0.000132      0.000002
      0.39782     -4.01196      4.78416         0.038209      0.042604      0.005694
      1.41223     -3.06213      4.71829         0.167350     -0.105894     -0.011102
      1.06058     -1.98513      4.79050         0.094454     -0.001609     -0.017365
     -2.03614      3.68066      8.64478         0.042166     -0.068971      0.002134
      2.08328     -3.20281      5.58393         0.028850     -0.050626      0.003130
     -5.04602     -1.68702      9.73517        -0.005191     -0.003247      0.003754
     -4.22823     -3.35415      7.84191        -0.010179      0.003318      0.001012
     -3.35447     -0.84607      7.87137        -0.007331      0.001976      0.001247
     -1.77909      0.13889      9.79188        -0.010454      0.008141     -0.002127
     -1.75970      1.37027      2.44439        -0.018650     -0.001520      0.017349
     -1.74158      1.14803      7.36003        -0.001454     -0.002351     -0.007734
     -0.93834      1.81250      4.90192         0.024548     -0.002746      0.000127
     -0.81586      3.51981      6.93088        -0.010000     -0.002274      0.008803
     -0.75019     -1.32643      7.78689        -0.004134      0.002356      0.006630
     -0.53098     -1.03666     11.88411        -0.004812      0.004297     -0.007350
     -4.41187      2.09347      9.67384        -0.038049      0.147436      0.012659
      0.70522     -3.49728      7.68702        -0.013366     -0.003667      0.008972
      0.83286      5.57949      6.67549        -0.002013     -0.007864     -0.004151
      0.78822      1.14794      2.92931         0.000269      0.018828     -0.030431
      0.89511     -1.84616      9.81376         0.006316      0.005879     -0.002846
      0.88182      1.45673      6.85619         0.002211      0.010109      0.024972
      1.44596     -4.94411      9.80473         0.018517      0.002487      0.002626
      1.91627     -1.18464      7.46755        -0.003916     -0.002635     -0.006708
      1.80430     -0.36009      4.86980        -0.084475     -0.001478     -0.007714
     -2.08588      1.07726     12.21134        -0.020842     -0.000985     -0.003271
     -5.86387     -1.31154      7.24156        -0.009291      0.000148      0.003872
     -1.76879      5.90337      7.24944         0.005862      0.007005      0.006550
     -0.59348     -5.69705      8.22547        -0.007746     -0.008739      0.060349
      3.68002      0.90825      6.65739        -0.010271     -0.005603     -0.042121
      4.53645      3.40842      6.97063        -0.013281     -0.001002     -0.008873
     -4.62397     -1.81227      8.16730        -0.013703      0.004582      0.003540
     -1.88543     -0.24070      8.19943        -0.012612      0.002611     -0.002710
     -1.87781     -0.30038     11.36414        -0.014339      0.000798     -0.006435
     -0.68364      5.05198      6.40103        -0.009919     -0.000850      0.004807
     -0.58684      1.94582      6.49319         0.006170     -0.005167      0.000940
     -0.54649      1.96663      3.32936        -0.006903      0.005172     -0.010144
      0.72451     -1.93098      8.20406        -0.006872     -0.000448     -0.004393
      0.75697     -1.92830     11.42036        -0.009090      0.000947     -0.007567
      0.86294     -5.00366      8.29792        -0.012053     -0.001807      0.020456
      2.05280      0.25694      3.40197        -0.036120      0.013179     -0.008499
      4.91162      1.88250      6.47522        -0.008654     -0.002259     -0.008080
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68465896 eV

  ML energy  without entropy=     -320.68465896  ML energy(sigma->0) =     -320.68465896

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.11000729 E(eV): -.32068466E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1173  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81066   -13.35307   -14.70442     0.52735    -1.24914    -0.50420
  in kB     -27.50157   -26.59034   -29.28132     1.05014    -2.48746    -1.00403
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -27.501     -26.590     -29.281       1.050      -2.487      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09996      0.25550      6.51282        -0.029204     -0.000182     -0.000047
      0.39794     -4.01183      4.78418         0.038354      0.042622      0.005691
      1.41277     -3.06248      4.71826         0.167437     -0.105916     -0.011016
      1.06181     -1.98515      4.79027         0.094401     -0.001685     -0.017296
     -2.03559      3.67976      8.64480         0.042144     -0.068909      0.002151
      2.08365     -3.20347      5.58397         0.028870     -0.050638      0.003138
     -5.04604     -1.68703      9.73517        -0.005202     -0.003291      0.003756
     -4.22825     -3.35414      7.84191        -0.010197      0.003323      0.000974
     -3.35449     -0.84607      7.87137        -0.007349      0.001982      0.001261
     -1.77911      0.13891      9.79187        -0.010459      0.008161     -0.002130
     -1.75975      1.37026      2.44443        -0.018671     -0.001531      0.017364
     -1.74158      1.14802      7.36002        -0.001463     -0.002361     -0.007756
     -0.93828      1.81250      4.90193         0.024545     -0.002709      0.000116
     -0.81589      3.51980      6.93090        -0.009966     -0.002285      0.008808
     -0.75020     -1.32642      7.78690        -0.004151      0.002347      0.006646
     -0.53099     -1.03665     11.88409        -0.004825      0.004297     -0.007359
     -4.41197      2.09383      9.67387        -0.038017      0.147692      0.012647
      0.70519     -3.49729      7.68704        -0.013370     -0.003668      0.008979
      0.83286      5.57947      6.67548        -0.002017     -0.007874     -0.004171
      0.78822      1.14799      2.92923         0.000269      0.018836     -0.030414
      0.89512     -1.84615      9.81375         0.006321      0.005878     -0.002845
      0.88182      1.45676      6.85625         0.002206      0.010082      0.024953
      1.44600     -4.94410      9.80473         0.018542      0.002485      0.002624
      1.91626     -1.18464      7.46753        -0.003915     -0.002624     -0.006677
      1.80410     -0.36010      4.86978        -0.084303     -0.001586     -0.007744
     -2.08593      1.07726     12.21133        -0.020878     -0.000981     -0.003284
     -5.86389     -1.31153      7.24157        -0.009312      0.000154      0.003883
     -1.76877      5.90339      7.24946         0.005854      0.007012      0.006523
     -0.59350     -5.69707      8.22561        -0.007768     -0.008727      0.060375
      3.68000      0.90824      6.65729        -0.010280     -0.005605     -0.042156
      4.53642      3.40842      6.97061        -0.013290     -0.001008     -0.008884
     -4.62399     -1.81227      8.16731        -0.013732      0.004580      0.003541
     -1.88545     -0.24070      8.19943        -0.012638      0.002616     -0.002710
     -1.87783     -0.30038     11.36413        -0.014368      0.000801     -0.006444
     -0.68365      5.05198      6.40103        -0.009931     -0.000872      0.004813
     -0.58683      1.94581      6.49320         0.006167     -0.005161      0.000923
     -0.54650      1.96664      3.32934        -0.006921      0.005193     -0.010169
      0.72450     -1.93098      8.20406        -0.006884     -0.000449     -0.004391
      0.75696     -1.92830     11.42035        -0.009109      0.000943     -0.007571
      0.86292     -5.00367      8.29795        -0.012089     -0.001814      0.020479
      2.05275      0.25696      3.40195        -0.036136      0.013145     -0.008484
      4.91161      1.88249      6.47521        -0.008666     -0.002273     -0.008098
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68515427 eV

  ML energy  without entropy=     -320.68515427  ML energy(sigma->0) =     -320.68515427

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.11199042 E(eV): -.32068515E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1174  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81184   -13.35548   -14.70482     0.52536    -1.24874    -0.50427
  in kB     -27.50391   -26.59515   -29.28212     1.04616    -2.48665    -1.00416
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.79 kB
  Total+kin.   -27.504     -26.595     -29.282       1.046      -2.487      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09992      0.25550      6.51282        -0.029202     -0.000232     -0.000097
      0.39807     -4.01169      4.78420         0.038500      0.042639      0.005687
      1.41331     -3.06282      4.71822         0.167523     -0.105936     -0.010929
      1.06304     -1.98517      4.79005         0.094345     -0.001761     -0.017225
     -2.03504      3.67887      8.64483         0.042122     -0.068844      0.002168
      2.08403     -3.20413      5.58401         0.028890     -0.050649      0.003147
     -5.04605     -1.68703      9.73518        -0.005213     -0.003336      0.003757
     -4.22828     -3.35413      7.84191        -0.010215      0.003328      0.000936
     -3.35450     -0.84606      7.87137        -0.007367      0.001987      0.001274
     -1.77914      0.13893      9.79187        -0.010464      0.008181     -0.002132
     -1.75979      1.37026      2.44448        -0.018691     -0.001542      0.017379
     -1.74158      1.14802      7.36000        -0.001473     -0.002372     -0.007778
     -0.93822      1.81249      4.90193         0.024542     -0.002673      0.000104
     -0.81591      3.51980      6.93092        -0.009932     -0.002296      0.008814
     -0.75021     -1.32642      7.78692        -0.004169      0.002337      0.006663
     -0.53100     -1.03664     11.88408        -0.004839      0.004298     -0.007369
     -4.41206      2.09419      9.67390        -0.037985      0.147947      0.012635
      0.70515     -3.49730      7.68706        -0.013375     -0.003669      0.008986
      0.83285      5.57945      6.67547        -0.002022     -0.007883     -0.004190
      0.78822      1.14803      2.92916         0.000269      0.018843     -0.030397
      0.89514     -1.84613      9.81375         0.006326      0.005877     -0.002844
      0.88183      1.45678      6.85631         0.002202      0.010055      0.024934
      1.44605     -4.94409      9.80474         0.018567      0.002483      0.002622
      1.91625     -1.18465      7.46752        -0.003914     -0.002612     -0.006647
      1.80389     -0.36010      4.86976        -0.084128     -0.001694     -0.007773
     -2.08598      1.07726     12.21132        -0.020914     -0.000978     -0.003296
     -5.86391     -1.31153      7.24158        -0.009333      0.000160      0.003894
     -1.76876      5.90341      7.24947         0.005845      0.007019      0.006497
     -0.59352     -5.69709      8.22576        -0.007790     -0.008714      0.060400
      3.67997      0.90822      6.65718        -0.010288     -0.005608     -0.042191
      4.53639      3.40842      6.97058        -0.013299     -0.001014     -0.008895
     -4.62401     -1.81226      8.16731        -0.013760      0.004577      0.003542
     -1.88547     -0.24070      8.19942        -0.012663      0.002620     -0.002709
     -1.87785     -0.30038     11.36412        -0.014398      0.000805     -0.006452
     -0.68366      5.05198      6.40104        -0.009943     -0.000894      0.004820
     -0.58682      1.94580      6.49320         0.006163     -0.005155      0.000906
     -0.54651      1.96664      3.32933        -0.006939      0.005215     -0.010194
      0.72449     -1.93098      8.20405        -0.006896     -0.000451     -0.004389
      0.75695     -1.92830     11.42034        -0.009129      0.000940     -0.007575
      0.86290     -5.00367      8.29798        -0.012126     -0.001821      0.020501
      2.05270      0.25697      3.40194        -0.036151      0.013111     -0.008468
      4.91160      1.88249      6.47520        -0.008678     -0.002287     -0.008116
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68564978 eV

  ML energy  without entropy=     -320.68564978  ML energy(sigma->0) =     -320.68564978

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.11397359 E(eV): -.32068565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1175  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81301   -13.35790   -14.70521     0.52337    -1.24833    -0.50434
  in kB     -27.50624   -26.59997   -29.28291     1.04219    -2.48584    -1.00431
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -27.506     -26.600     -29.283       1.042      -2.486      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09988      0.25550      6.51282        -0.029199     -0.000283     -0.000148
      0.39819     -4.01155      4.78422         0.038646      0.042655      0.005683
      1.41386     -3.06316      4.71819         0.167607     -0.105954     -0.010841
      1.06426     -1.98519      4.78983         0.094288     -0.001838     -0.017154
     -2.03449      3.67797      8.64486         0.042100     -0.068777      0.002185
      2.08440     -3.20478      5.58405         0.028910     -0.050658      0.003156
     -5.04606     -1.68704      9.73519        -0.005223     -0.003380      0.003759
     -4.22830     -3.35412      7.84192        -0.010233      0.003332      0.000898
     -3.35452     -0.84606      7.87138        -0.007386      0.001993      0.001288
     -1.77916      0.13895      9.79186        -0.010470      0.008201     -0.002135
     -1.75984      1.37026      2.44452        -0.018713     -0.001553      0.017393
     -1.74159      1.14801      7.35998        -0.001482     -0.002382     -0.007799
     -0.93816      1.81248      4.90193         0.024538     -0.002636      0.000093
     -0.81593      3.51979      6.93094        -0.009897     -0.002307      0.008818
     -0.75022     -1.32641      7.78694        -0.004186      0.002328      0.006680
     -0.53102     -1.03663     11.88406        -0.004853      0.004299     -0.007379
     -4.41215      2.09455      9.67393        -0.037951      0.148201      0.012622
      0.70512     -3.49731      7.68708        -0.013379     -0.003670      0.008993
      0.83285      5.57943      6.67546        -0.002026     -0.007892     -0.004210
      0.78822      1.14808      2.92908         0.000268      0.018850     -0.030379
      0.89515     -1.84612      9.81374         0.006330      0.005876     -0.002843
      0.88183      1.45681      6.85637         0.002197      0.010028      0.024914
      1.44609     -4.94409      9.80475         0.018592      0.002480      0.002620
      1.91624     -1.18466      7.46750        -0.003912     -0.002601     -0.006616
      1.80369     -0.36010      4.86974        -0.083952     -0.001804     -0.007802
     -2.08603      1.07726     12.21131        -0.020950     -0.000975     -0.003309
     -5.86394     -1.31153      7.24159        -0.009354      0.000165      0.003905
     -1.76874      5.90343      7.24949         0.005837      0.007025      0.006471
     -0.59354     -5.69711      8.22591        -0.007812     -0.008701      0.060424
      3.67995      0.90821      6.65708        -0.010297     -0.005610     -0.042225
      4.53636      3.40842      6.97056        -0.013308     -0.001020     -0.008905
     -4.62403     -1.81225      8.16732        -0.013788      0.004574      0.003543
     -1.88549     -0.24069      8.19942        -0.012689      0.002624     -0.002709
     -1.87787     -0.30038     11.36411        -0.014427      0.000809     -0.006460
     -0.68368      5.05198      6.40105        -0.009956     -0.000916      0.004826
     -0.58681      1.94579      6.49320         0.006160     -0.005149      0.000889
     -0.54652      1.96665      3.32932        -0.006956      0.005236     -0.010219
      0.72448     -1.93098      8.20405        -0.006907     -0.000452     -0.004387
      0.75694     -1.92830     11.42033        -0.009149      0.000936     -0.007579
      0.86289     -5.00367      8.29801        -0.012163     -0.001829      0.020524
      2.05265      0.25699      3.40193        -0.036165      0.013075     -0.008452
      4.91158      1.88249      6.47519        -0.008689     -0.002301     -0.008134
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68614548 eV

  ML energy  without entropy=     -320.68614548  ML energy(sigma->0) =     -320.68614548

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.11595679 E(eV): -.32068615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1176  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81419   -13.36033   -14.70561     0.52137    -1.24792    -0.50442
  in kB     -27.50859   -26.60480   -29.28369     1.03823    -2.48502    -1.00446
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -27.508     -26.605     -29.284       1.038      -2.485      -1.004
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09984      0.25550      6.51282        -0.029196     -0.000334     -0.000200
      0.39832     -4.01141      4.78423         0.038793      0.042670      0.005680
      1.41440     -3.06351      4.71815         0.167688     -0.105970     -0.010751
      1.06549     -1.98522      4.78960         0.094228     -0.001914     -0.017082
     -2.03395      3.67708      8.64489         0.042077     -0.068709      0.002202
      2.08478     -3.20544      5.58409         0.028929     -0.050667      0.003164
     -5.04608     -1.68705      9.73520        -0.005234     -0.003425      0.003760
     -4.22833     -3.35411      7.84192        -0.010252      0.003337      0.000860
     -3.35454     -0.84605      7.87138        -0.007404      0.001998      0.001302
     -1.77919      0.13897      9.79186        -0.010475      0.008221     -0.002138
     -1.75988      1.37025      2.44456        -0.018733     -0.001564      0.017408
     -1.74159      1.14801      7.35996        -0.001492     -0.002392     -0.007821
     -0.93810      1.81248      4.90193         0.024535     -0.002600      0.000082
     -0.81596      3.51979      6.93096        -0.009862     -0.002317      0.008822
     -0.75023     -1.32640      7.78695        -0.004203      0.002319      0.006696
     -0.53103     -1.03662     11.88404        -0.004867      0.004300     -0.007389
     -4.41224      2.09491      9.67397        -0.037916      0.148453      0.012608
      0.70509     -3.49732      7.68710        -0.013383     -0.003671      0.009000
      0.83284      5.57941      6.67545        -0.002030     -0.007902     -0.004229
      0.78823      1.14812      2.92901         0.000268      0.018857     -0.030360
      0.89517     -1.84610      9.81373         0.006334      0.005875     -0.002842
      0.88184      1.45683      6.85643         0.002193      0.009999      0.024894
      1.44614     -4.94408      9.80475         0.018616      0.002478      0.002618
      1.91623     -1.18466      7.46748        -0.003911     -0.002590     -0.006585
      1.80348     -0.36011      4.86972        -0.083773     -0.001914     -0.007830
     -2.08608      1.07726     12.21131        -0.020985     -0.000971     -0.003322
     -5.86396     -1.31153      7.24160        -0.009375      0.000171      0.003916
     -1.76873      5.90344      7.24951         0.005828      0.007031      0.006444
     -0.59355     -5.69713      8.22606        -0.007833     -0.008689      0.060447
      3.67992      0.90819      6.65698        -0.010305     -0.005612     -0.042258
      4.53633      3.40841      6.97054        -0.013317     -0.001026     -0.008916
     -4.62405     -1.81225      8.16732        -0.013817      0.004572      0.003544
     -1.88550     -0.24069      8.19942        -0.012714      0.002628     -0.002709
     -1.87789     -0.30038     11.36411        -0.014456      0.000813     -0.006468
     -0.68369      5.05198      6.40105        -0.009968     -0.000939      0.004832
     -0.58680      1.94579      6.49320         0.006157     -0.005143      0.000872
     -0.54653      1.96666      3.32930        -0.006974      0.005257     -0.010244
      0.72447     -1.93098      8.20404        -0.006919     -0.000454     -0.004384
      0.75692     -1.92830     11.42031        -0.009169      0.000933     -0.007583
      0.86287     -5.00367      8.29803        -0.012200     -0.001836      0.020546
      2.05260      0.25701      3.40192        -0.036179      0.013039     -0.008435
      4.91157      1.88248      6.47518        -0.008701     -0.002315     -0.008151
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68664136 eV

  ML energy  without entropy=     -320.68664136  ML energy(sigma->0) =     -320.68664136

      MLFF:  cpu time      0.0099: real time      0.0152
     LOOP+:  cpu time      0.0099: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.11794006 E(eV): -.32068664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1177  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81537   -13.36276   -14.70599     0.51938    -1.24751    -0.50450
  in kB     -27.51093   -26.60965   -29.28447     1.03426    -2.48420    -1.00462
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -27.511     -26.610     -29.284       1.034      -2.484      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09979      0.25550      6.51282        -0.029192     -0.000385     -0.000252
      0.39844     -4.01127      4.78425         0.038940      0.042684      0.005677
      1.41494     -3.06385      4.71811         0.167766     -0.105983     -0.010660
      1.06671     -1.98524      4.78938         0.094165     -0.001991     -0.017010
     -2.03340      3.67619      8.64492         0.042053     -0.068638      0.002219
      2.08515     -3.20610      5.58414         0.028949     -0.050675      0.003173
     -5.04609     -1.68706      9.73521        -0.005245     -0.003469      0.003761
     -4.22835     -3.35411      7.84192        -0.010270      0.003342      0.000821
     -3.35456     -0.84605      7.87138        -0.007422      0.002004      0.001315
     -1.77921      0.13899      9.79185        -0.010480      0.008241     -0.002140
     -1.75993      1.37025      2.44460        -0.018754     -0.001574      0.017422
     -1.74159      1.14800      7.35994        -0.001502     -0.002402     -0.007843
     -0.93804      1.81247      4.90193         0.024531     -0.002564      0.000071
     -0.81598      3.51978      6.93098        -0.009827     -0.002328      0.008825
     -0.75024     -1.32640      7.78697        -0.004220      0.002310      0.006713
     -0.53104     -1.03661     11.88402        -0.004880      0.004301     -0.007399
     -4.41234      2.09527      9.67400        -0.037880      0.148705      0.012595
      0.70505     -3.49733      7.68713        -0.013388     -0.003672      0.009007
      0.83284      5.57939      6.67544        -0.002034     -0.007910     -0.004249
      0.78823      1.14817      2.92894         0.000268      0.018863     -0.030341
      0.89518     -1.84609      9.81373         0.006339      0.005874     -0.002841
      0.88185      1.45686      6.85649         0.002188      0.009971      0.024874
      1.44618     -4.94408      9.80476         0.018640      0.002476      0.002616
      1.91622     -1.18467      7.46747        -0.003910     -0.002579     -0.006554
      1.80328     -0.36011      4.86970        -0.083592     -0.002024     -0.007859
     -2.08613      1.07725     12.21130        -0.021021     -0.000967     -0.003335
     -5.86398     -1.31153      7.24161        -0.009397      0.000177      0.003928
     -1.76871      5.90346      7.24952         0.005819      0.007037      0.006417
     -0.59357     -5.69716      8.22620        -0.007855     -0.008676      0.060469
      3.67990      0.90818      6.65688        -0.010314     -0.005614     -0.042291
      4.53629      3.40841      6.97052        -0.013326     -0.001032     -0.008927
     -4.62407     -1.81224      8.16733        -0.013845      0.004569      0.003545
     -1.88552     -0.24068      8.19941        -0.012740      0.002632     -0.002709
     -1.87791     -0.30038     11.36410        -0.014486      0.000817     -0.006476
     -0.68370      5.05198      6.40106        -0.009979     -0.000961      0.004838
     -0.58679      1.94578      6.49320         0.006154     -0.005137      0.000855
     -0.54654      1.96667      3.32929        -0.006991      0.005277     -0.010269
      0.72446     -1.93098      8.20403        -0.006931     -0.000456     -0.004382
      0.75691     -1.92830     11.42030        -0.009188      0.000929     -0.007586
      0.86285     -5.00368      8.29806        -0.012237     -0.001843      0.020568
      2.05255      0.25703      3.40191        -0.036192      0.013002     -0.008417
      4.91156      1.88248      6.47517        -0.008713     -0.002328     -0.008169
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68713742 eV

  ML energy  without entropy=     -320.68713742  ML energy(sigma->0) =     -320.68713742

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.11992339 E(eV): -.32068714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1178  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81653   -13.36519   -14.70638     0.51739    -1.24710    -0.50457
  in kB     -27.51326   -26.61449   -29.28523     1.03029    -2.48338    -1.00477
  external pressure =      -27.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.80 kB
  Total+kin.   -27.513     -26.614     -29.285       1.030      -2.483      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09975      0.25550      6.51282        -0.029188     -0.000437     -0.000305
      0.39857     -4.01113      4.78427         0.039088      0.042697      0.005673
      1.41549     -3.06420      4.71808         0.167843     -0.105995     -0.010568
      1.06794     -1.98527      4.78916         0.094101     -0.002067     -0.016937
     -2.03285      3.67529      8.64495         0.042029     -0.068565      0.002236
      2.08553     -3.20676      5.58418         0.028967     -0.050679      0.003181
     -5.04610     -1.68707      9.73522        -0.005257     -0.003513      0.003762
     -4.22838     -3.35410      7.84192        -0.010288      0.003347      0.000783
     -3.35458     -0.84604      7.87138        -0.007441      0.002009      0.001329
     -1.77924      0.13901      9.79184        -0.010485      0.008261     -0.002143
     -1.75997      1.37024      2.44465        -0.018774     -0.001585      0.017436
     -1.74160      1.14799      7.35992        -0.001512     -0.002412     -0.007864
     -0.93798      1.81246      4.90193         0.024527     -0.002528      0.000059
     -0.81601      3.51977      6.93100        -0.009790     -0.002339      0.008828
     -0.75025     -1.32639      7.78699        -0.004237      0.002300      0.006729
     -0.53105     -1.03660     11.88400        -0.004894      0.004301     -0.007409
     -4.41243      2.09563      9.67403        -0.037843      0.148955      0.012580
      0.70502     -3.49734      7.68715        -0.013392     -0.003673      0.009014
      0.83283      5.57937      6.67543        -0.002039     -0.007919     -0.004268
      0.78823      1.14822      2.92886         0.000267      0.018868     -0.030321
      0.89520     -1.84607      9.81372         0.006343      0.005872     -0.002840
      0.88185      1.45688      6.85655         0.002183      0.009941      0.024853
      1.44623     -4.94407      9.80476         0.018664      0.002474      0.002614
      1.91621     -1.18468      7.46745        -0.003909     -0.002568     -0.006523
      1.80308     -0.36012      4.86968        -0.083409     -0.002136     -0.007887
     -2.08618      1.07725     12.21129        -0.021056     -0.000964     -0.003348
     -5.86401     -1.31153      7.24162        -0.009418      0.000182      0.003939
     -1.76870      5.90348      7.24954         0.005810      0.007043      0.006390
     -0.59359     -5.69718      8.22635        -0.007877     -0.008663      0.060490
      3.67987      0.90817      6.65677        -0.010322     -0.005616     -0.042323
      4.53626      3.40841      6.97050        -0.013334     -0.001038     -0.008937
     -4.62409     -1.81223      8.16733        -0.013872      0.004564      0.003546
     -1.88554     -0.24068      8.19941        -0.012765      0.002636     -0.002708
     -1.87793     -0.30038     11.36409        -0.014515      0.000821     -0.006484
     -0.68372      5.05197      6.40107        -0.009991     -0.000983      0.004843
     -0.58678      1.94577      6.49320         0.006151     -0.005132      0.000838
     -0.54654      1.96667      3.32927        -0.007008      0.005298     -0.010294
      0.72445     -1.93098      8.20403        -0.006943     -0.000457     -0.004379
      0.75690     -1.92830     11.42029        -0.009208      0.000926     -0.007590
      0.86284     -5.00368      8.29809        -0.012275     -0.001851      0.020590
      2.05250      0.25705      3.40190        -0.036205      0.012965     -0.008398
      4.91155      1.88248      6.47515        -0.008726     -0.002342     -0.008187
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68763365 eV

  ML energy  without entropy=     -320.68763365  ML energy(sigma->0) =     -320.68763365

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.12190681 E(eV): -.32068763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1179  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81771   -13.36766   -14.70677     0.51541    -1.24669    -0.50465
  in kB     -27.51561   -26.61941   -29.28601     1.02635    -2.48257    -1.00493
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -27.515     -26.619     -29.286       1.026      -2.483      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09971      0.25550      6.51282        -0.029183     -0.000489     -0.000359
      0.39870     -4.01100      4.78429         0.039236      0.042709      0.005671
      1.41603     -3.06454      4.71805         0.167917     -0.106003     -0.010476
      1.06916     -1.98529      4.78894         0.094034     -0.002144     -0.016863
     -2.03231      3.67440      8.64497         0.042004     -0.068490      0.002253
      2.08590     -3.20742      5.58422         0.028986     -0.050685      0.003190
     -5.04611     -1.68708      9.73523        -0.005268     -0.003557      0.003763
     -4.22840     -3.35409      7.84192        -0.010307      0.003351      0.000745
     -3.35459     -0.84604      7.87139        -0.007459      0.002014      0.001342
     -1.77927      0.13903      9.79184        -0.010490      0.008281     -0.002146
     -1.76002      1.37024      2.44469        -0.018794     -0.001595      0.017450
     -1.74160      1.14799      7.35990        -0.001522     -0.002422     -0.007886
     -0.93792      1.81246      4.90193         0.024523     -0.002492      0.000048
     -0.81603      3.51977      6.93103        -0.009754     -0.002350      0.008830
     -0.75026     -1.32639      7.78700        -0.004254      0.002291      0.006746
     -0.53106     -1.03659     11.88399        -0.004908      0.004302     -0.007419
     -4.41252      2.09599      9.67406        -0.037805      0.149204      0.012566
      0.70499     -3.49735      7.68717        -0.013396     -0.003674      0.009020
      0.83283      5.57935      6.67542        -0.002043     -0.007928     -0.004288
      0.78823      1.14826      2.92879         0.000267      0.018873     -0.030301
      0.89521     -1.84606      9.81371         0.006347      0.005871     -0.002839
      0.88186      1.45690      6.85661         0.002178      0.009912      0.024832
      1.44627     -4.94406      9.80477         0.018688      0.002471      0.002612
      1.91620     -1.18468      7.46744        -0.003907     -0.002557     -0.006492
      1.80287     -0.36012      4.86966        -0.083223     -0.002248     -0.007915
     -2.08623      1.07725     12.21128        -0.021091     -0.000964     -0.003364
     -5.86403     -1.31153      7.24163        -0.009439      0.000188      0.003950
     -1.76869      5.90349      7.24955         0.005801      0.007048      0.006363
     -0.59361     -5.69720      8.22650        -0.007899     -0.008646      0.060512
      3.67985      0.90815      6.65667        -0.010330     -0.005618     -0.042355
      4.53623      3.40841      6.97048        -0.013343     -0.001044     -0.008948
     -4.62411     -1.81223      8.16734        -0.013900      0.004561      0.003547
     -1.88556     -0.24068      8.19941        -0.012791      0.002641     -0.002708
     -1.87795     -0.30038     11.36408        -0.014544      0.000825     -0.006492
     -0.68373      5.05197      6.40107        -0.010003     -0.001005      0.004848
     -0.58678      1.94577      6.49320         0.006147     -0.005126      0.000820
     -0.54655      1.96668      3.32926        -0.007025      0.005318     -0.010319
      0.72444     -1.93098      8.20402        -0.006954     -0.000459     -0.004377
      0.75689     -1.92830     11.42028        -0.009228      0.000923     -0.007594
      0.86282     -5.00368      8.29812        -0.012312     -0.001858      0.020612
      2.05245      0.25706      3.40188        -0.036217      0.012926     -0.008379
      4.91154      1.88247      6.47514        -0.008738     -0.002356     -0.008204
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68813006 eV

  ML energy  without entropy=     -320.68813006  ML energy(sigma->0) =     -320.68813006

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.12389032 E(eV): -.32068813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1180  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81889   -13.37012   -14.70714     0.51343    -1.24627    -0.50474
  in kB     -27.51795   -26.62430   -29.28676     1.02240    -2.48173    -1.00511
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -27.518     -26.624     -29.287       1.022      -2.482      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09967      0.25550      6.51282        -0.029178     -0.000542     -0.000413
      0.39882     -4.01086      4.78431         0.039385      0.042720      0.005668
      1.41658     -3.06488      4.71801         0.167989     -0.106010     -0.010382
      1.07038     -1.98532      4.78872         0.093965     -0.002221     -0.016788
     -2.03176      3.67351      8.64500         0.041978     -0.068413      0.002270
      2.08628     -3.20808      5.58426         0.029005     -0.050689      0.003199
     -5.04613     -1.68708      9.73524        -0.005279     -0.003601      0.003764
     -4.22843     -3.35408      7.84193        -0.010325      0.003356      0.000706
     -3.35461     -0.84603      7.87139        -0.007477      0.002020      0.001356
     -1.77929      0.13905      9.79183        -0.010495      0.008301     -0.002148
     -1.76007      1.37024      2.44473        -0.018814     -0.001605      0.017463
     -1.74161      1.14798      7.35988        -0.001532     -0.002432     -0.007907
     -0.93786      1.81245      4.90193         0.024518     -0.002457      0.000037
     -0.81605      3.51976      6.93105        -0.009716     -0.002361      0.008832
     -0.75027     -1.32638      7.78702        -0.004271      0.002282      0.006762
     -0.53107     -1.03658     11.88397        -0.004922      0.004303     -0.007429
     -4.41261      2.09636      9.67409        -0.037765      0.149452      0.012551
      0.70496     -3.49736      7.68719        -0.013400     -0.003675      0.009027
      0.83282      5.57933      6.67541        -0.002047     -0.007936     -0.004307
      0.78823      1.14831      2.92871         0.000267      0.018877     -0.030280
      0.89523     -1.84605      9.81370         0.006351      0.005870     -0.002838
      0.88186      1.45693      6.85668         0.002173      0.009882      0.024810
      1.44632     -4.94406      9.80478         0.018712      0.002469      0.002610
      1.91619     -1.18469      7.46742        -0.003906     -0.002547     -0.006461
      1.80267     -0.36013      4.86964        -0.083036     -0.002360     -0.007942
     -2.08628      1.07725     12.21127        -0.021126     -0.000960     -0.003376
     -5.86405     -1.31153      7.24164        -0.009461      0.000194      0.003961
     -1.76867      5.90351      7.24957         0.005791      0.007053      0.006336
     -0.59363     -5.69722      8.22664        -0.007920     -0.008632      0.060531
      3.67982      0.90814      6.65657        -0.010338     -0.005620     -0.042386
      4.53620      3.40840      6.97045        -0.013352     -0.001050     -0.008958
     -4.62413     -1.81222      8.16734        -0.013928      0.004558      0.003548
     -1.88558     -0.24067      8.19940        -0.012816      0.002645     -0.002708
     -1.87797     -0.30037     11.36407        -0.014573      0.000830     -0.006500
     -0.68375      5.05197      6.40108        -0.010014     -0.001027      0.004853
     -0.58677      1.94576      6.49320         0.006144     -0.005121      0.000803
     -0.54656      1.96669      3.32924        -0.007042      0.005338     -0.010344
      0.72443     -1.93098      8.20402        -0.006966     -0.000461     -0.004374
      0.75687     -1.92829     11.42027        -0.009248      0.000919     -0.007597
      0.86280     -5.00368      8.29815        -0.012349     -0.001866      0.020634
      2.05240      0.25708      3.40187        -0.036229      0.012887     -0.008359
      4.91152      1.88247      6.47513        -0.008750     -0.002370     -0.008222
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68862663 eV

  ML energy  without entropy=     -320.68862663  ML energy(sigma->0) =     -320.68862663

      MLFF:  cpu time      0.0098: real time      0.0163
     LOOP+:  cpu time      0.0098: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.12587393 E(eV): -.32068863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1181  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82007   -13.37257   -14.70752     0.51145    -1.24584    -0.50483
  in kB     -27.52030   -26.62919   -29.28750     1.01846    -2.48089    -1.00529
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -27.520     -26.629     -29.287       1.018      -2.481      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09962      0.25550      6.51282        -0.029172     -0.000595     -0.000468
      0.39895     -4.01072      4.78433         0.039534      0.042729      0.005665
      1.41712     -3.06523      4.71798         0.168059     -0.106015     -0.010287
      1.07161     -1.98535      4.78850         0.093893     -0.002297     -0.016712
     -2.03121      3.67262      8.64503         0.041953     -0.068334      0.002287
      2.08666     -3.20874      5.58430         0.029025     -0.050692      0.003208
     -5.04614     -1.68709      9.73525        -0.005290     -0.003644      0.003764
     -4.22845     -3.35407      7.84193        -0.010343      0.003360      0.000668
     -3.35463     -0.84603      7.87139        -0.007496      0.002025      0.001370
     -1.77932      0.13907      9.79183        -0.010500      0.008321     -0.002151
     -1.76011      1.37023      2.44477        -0.018834     -0.001616      0.017477
     -1.74161      1.14798      7.35986        -0.001542     -0.002442     -0.007928
     -0.93780      1.81244      4.90193         0.024514     -0.002421      0.000025
     -0.81608      3.51976      6.93107        -0.009679     -0.002372      0.008833
     -0.75028     -1.32638      7.78703        -0.004289      0.002273      0.006778
     -0.53109     -1.03657     11.88395        -0.004936      0.004304     -0.007438
     -4.41271      2.09672      9.67412        -0.037725      0.149698      0.012535
      0.70492     -3.49737      7.68721        -0.013405     -0.003676      0.009033
      0.83282      5.57931      6.67540        -0.002052     -0.007944     -0.004327
      0.78823      1.14835      2.92864         0.000266      0.018880     -0.030258
      0.89525     -1.84603      9.81370         0.006355      0.005869     -0.002837
      0.88187      1.45695      6.85674         0.002168      0.009851      0.024789
      1.44636     -4.94405      9.80478         0.018735      0.002467      0.002608
      1.91618     -1.18469      7.46740        -0.003905     -0.002536     -0.006430
      1.80247     -0.36013      4.86962        -0.082846     -0.002473     -0.007970
     -2.08634      1.07724     12.21127        -0.021161     -0.000955     -0.003389
     -5.86407     -1.31153      7.24165        -0.009482      0.000199      0.003972
     -1.76866      5.90353      7.24958         0.005781      0.007058      0.006308
     -0.59365     -5.69724      8.22679        -0.007942     -0.008619      0.060549
      3.67979      0.90813      6.65646        -0.010346     -0.005622     -0.042417
      4.53616      3.40840      6.97043        -0.013361     -0.001056     -0.008969
     -4.62415     -1.81221      8.16735        -0.013957      0.004555      0.003548
     -1.88559     -0.24067      8.19940        -0.012841      0.002649     -0.002708
     -1.87799     -0.30037     11.36406        -0.014602      0.000834     -0.006507
     -0.68376      5.05197      6.40109        -0.010025     -0.001049      0.004858
     -0.58676      1.94575      6.49321         0.006141     -0.005116      0.000785
     -0.54657      1.96670      3.32923        -0.007059      0.005358     -0.010368
      0.72442     -1.93098      8.20401        -0.006978     -0.000462     -0.004371
      0.75686     -1.92829     11.42026        -0.009268      0.000916     -0.007601
      0.86278     -5.00369      8.29818        -0.012387     -0.001873      0.020655
      2.05235      0.25710      3.40186        -0.036239      0.012847     -0.008339
      4.91151      1.88247      6.47512        -0.008762     -0.002384     -0.008240
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68912337 eV

  ML energy  without entropy=     -320.68912337  ML energy(sigma->0) =     -320.68912337

      MLFF:  cpu time      0.0104: real time      0.0136
     LOOP+:  cpu time      0.0104: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.12785767 E(eV): -.32068912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1182  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82125   -13.37504   -14.70788     0.50947    -1.24542    -0.50493
  in kB     -27.52264   -26.63410   -29.28823     1.01453    -2.48003    -1.00548
  external pressure =      -27.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.81 kB
  Total+kin.   -27.523     -26.634     -29.288       1.014      -2.480      -1.005
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09958      0.25549      6.51282        -0.029165     -0.000648     -0.000524
      0.39908     -4.01058      4.78434         0.039684      0.042738      0.005663
      1.41767     -3.06557      4.71794         0.168126     -0.106017     -0.010191
      1.07283     -1.98538      4.78828         0.093819     -0.002374     -0.016636
     -2.03067      3.67173      8.64506         0.041926     -0.068252      0.002304
      2.08704     -3.20940      5.58434         0.029044     -0.050694      0.003217
     -5.04615     -1.68710      9.73526        -0.005301     -0.003688      0.003765
     -4.22848     -3.35407      7.84193        -0.010361      0.003365      0.000629
     -3.35465     -0.84602      7.87140        -0.007514      0.002031      0.001383
     -1.77934      0.13909      9.79182        -0.010506      0.008341     -0.002154
     -1.76016      1.37023      2.44482        -0.018854     -0.001626      0.017490
     -1.74161      1.14797      7.35984        -0.001552     -0.002452     -0.007950
     -0.93774      1.81244      4.90193         0.024509     -0.002386      0.000014
     -0.81610      3.51975      6.93109        -0.009640     -0.002382      0.008833
     -0.75029     -1.32637      7.78705        -0.004306      0.002263      0.006795
     -0.53110     -1.03656     11.88393        -0.004950      0.004305     -0.007448
     -4.41280      2.09709      9.67415        -0.037684      0.149944      0.012519
      0.70489     -3.49737      7.68724        -0.013409     -0.003677      0.009040
      0.83281      5.57929      6.67539        -0.002056     -0.007952     -0.004346
      0.78823      1.14840      2.92857         0.000266      0.018883     -0.030236
      0.89526     -1.84602      9.81369         0.006359      0.005867     -0.002836
      0.88187      1.45698      6.85680         0.002163      0.009820      0.024766
      1.44641     -4.94405      9.80479         0.018758      0.002464      0.002605
      1.91617     -1.18470      7.46739        -0.003904     -0.002525     -0.006398
      1.80226     -0.36014      4.86961        -0.082654     -0.002587     -0.007997
     -2.08639      1.07724     12.21126        -0.021196     -0.000951     -0.003402
     -5.86410     -1.31153      7.24166        -0.009503      0.000205      0.003983
     -1.76864      5.90355      7.24960         0.005772      0.007062      0.006280
     -0.59367     -5.69726      8.22694        -0.007963     -0.008606      0.060566
      3.67977      0.90811      6.65636        -0.010354     -0.005624     -0.042447
      4.53613      3.40840      6.97041        -0.013370     -0.001062     -0.008979
     -4.62417     -1.81221      8.16735        -0.013985      0.004552      0.003548
     -1.88561     -0.24067      8.19939        -0.012867      0.002653     -0.002707
     -1.87801     -0.30037     11.36405        -0.014631      0.000839     -0.006515
     -0.68377      5.05197      6.40109        -0.010036     -0.001071      0.004862
     -0.58675      1.94574      6.49321         0.006138     -0.005111      0.000768
     -0.54658      1.96670      3.32922        -0.007076      0.005378     -0.010393
      0.72441     -1.93098      8.20400        -0.006990     -0.000464     -0.004368
      0.75685     -1.92829     11.42025        -0.009289      0.000912     -0.007604
      0.86277     -5.00369      8.29821        -0.012424     -0.001881      0.020676
      2.05230      0.25712      3.40185        -0.036249      0.012806     -0.008318
      4.91150      1.88246      6.47511        -0.008775     -0.002397     -0.008257
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.68962028 eV

  ML energy  without entropy=     -320.68962028  ML energy(sigma->0) =     -320.68962028

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.12984155 E(eV): -.32068962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1183  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82242   -13.37751   -14.70825     0.50750    -1.24499    -0.50503
  in kB     -27.52499   -26.63901   -29.28896     1.01060    -2.47918    -1.00567
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -27.525     -26.639     -29.289       1.011      -2.479      -1.006
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09954      0.25549      6.51282        -0.029158     -0.000702     -0.000581
      0.39921     -4.01044      4.78436         0.039835      0.042745      0.005660
      1.41822     -3.06592      4.71791         0.168192     -0.106017     -0.010093
      1.07405     -1.98541      4.78806         0.093742     -0.002451     -0.016559
     -2.03012      3.67084      8.64509         0.041900     -0.068169      0.002321
      2.08742     -3.21006      5.58438         0.029062     -0.050695      0.003226
     -5.04616     -1.68711      9.73527        -0.005313     -0.003731      0.003765
     -4.22850     -3.35406      7.84193        -0.010380      0.003369      0.000590
     -3.35467     -0.84602      7.87140        -0.007532      0.002036      0.001397
     -1.77937      0.13911      9.79182        -0.010511      0.008361     -0.002156
     -1.76020      1.37022      2.44486        -0.018874     -0.001636      0.017503
     -1.74162      1.14796      7.35982        -0.001563     -0.002462     -0.007971
     -0.93768      1.81243      4.90193         0.024504     -0.002352      0.000002
     -0.81613      3.51975      6.93111        -0.009601     -0.002393      0.008833
     -0.75030     -1.32636      7.78707        -0.004323      0.002254      0.006811
     -0.53111     -1.03655     11.88391        -0.004964      0.004306     -0.007458
     -4.41289      2.09745      9.67418        -0.037641      0.150187      0.012503
      0.70486     -3.49738      7.68726        -0.013413     -0.003678      0.009046
      0.83281      5.57927      6.67538        -0.002061     -0.007960     -0.004365
      0.78823      1.14845      2.92849         0.000265      0.018886     -0.030213
      0.89528     -1.84600      9.81368         0.006363      0.005866     -0.002834
      0.88188      1.45700      6.85686         0.002158      0.009788      0.024744
      1.44646     -4.94404      9.80480         0.018781      0.002462      0.002603
      1.91616     -1.18471      7.46737        -0.003902     -0.002515     -0.006367
      1.80206     -0.36015      4.86959        -0.082460     -0.002702     -0.008023
     -2.08644      1.07724     12.21125        -0.021231     -0.000946     -0.003415
     -5.86412     -1.31153      7.24166        -0.009524      0.000211      0.003994
     -1.76863      5.90356      7.24962         0.005762      0.007067      0.006253
     -0.59369     -5.69728      8.22709        -0.007985     -0.008593      0.060582
      3.67974      0.90810      6.65626        -0.010362     -0.005626     -0.042477
      4.53610      3.40840      6.97039        -0.013378     -0.001067     -0.008990
     -4.62419     -1.81220      8.16736        -0.014013      0.004549      0.003549
     -1.88563     -0.24066      8.19939        -0.012892      0.002657     -0.002707
     -1.87803     -0.30037     11.36404        -0.014661      0.000844     -0.006523
     -0.68379      5.05197      6.40110        -0.010047     -0.001093      0.004866
     -0.58674      1.94574      6.49321         0.006135     -0.005106      0.000750
     -0.54659      1.96671      3.32920        -0.007092      0.005397     -0.010418
      0.72440     -1.93098      8.20400        -0.007002     -0.000466     -0.004365
      0.75683     -1.92829     11.42024        -0.009309      0.000909     -0.007607
      0.86275     -5.00369      8.29823        -0.012462     -0.001888      0.020697
      2.05225      0.25714      3.40184        -0.036259      0.012765     -0.008296
      4.91149      1.88246      6.47510        -0.008787     -0.002411     -0.008275
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69011734 eV

  ML energy  without entropy=     -320.69011734  ML energy(sigma->0) =     -320.69011734

      MLFF:  cpu time      0.0098: real time      0.0199
     LOOP+:  cpu time      0.0098: real time      0.0199

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.13182557 E(eV): -.32069012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1184  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82360   -13.37998   -14.70861     0.50553    -1.24455    -0.50513
  in kB     -27.52733   -26.64394   -29.28967     1.00668    -2.47831    -1.00588
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -27.527     -26.644     -29.290       1.007      -2.478      -1.006
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09950      0.25549      6.51282        -0.029150     -0.000756     -0.000638
      0.39934     -4.01030      4.78438         0.039986      0.042751      0.005658
      1.41876     -3.06626      4.71788         0.168255     -0.106015     -0.009995
      1.07528     -1.98544      4.78784         0.093664     -0.002528     -0.016481
     -2.02957      3.66995      8.64512         0.041872     -0.068083      0.002338
      2.08779     -3.21072      5.58443         0.029081     -0.050695      0.003235
     -5.04618     -1.68712      9.73528        -0.005324     -0.003774      0.003766
     -4.22853     -3.35405      7.84193        -0.010398      0.003373      0.000551
     -3.35469     -0.84601      7.87140        -0.007551      0.002042      0.001410
     -1.77939      0.13913      9.79181        -0.010516      0.008381     -0.002159
     -1.76025      1.37022      2.44490        -0.018893     -0.001646      0.017516
     -1.74162      1.14796      7.35981        -0.001573     -0.002472     -0.007992
     -0.93762      1.81243      4.90193         0.024499     -0.002317     -0.000010
     -0.81615      3.51974      6.93113        -0.009562     -0.002404      0.008833
     -0.75031     -1.32636      7.78708        -0.004340      0.002245      0.006827
     -0.53112     -1.03654     11.88389        -0.004978      0.004306     -0.007468
     -4.41298      2.09782      9.67421        -0.037598      0.150430      0.012486
      0.70483     -3.49739      7.68728        -0.013417     -0.003679      0.009052
      0.83280      5.57925      6.67536        -0.002065     -0.007967     -0.004384
      0.78823      1.14849      2.92842         0.000265      0.018888     -0.030190
      0.89529     -1.84599      9.81368         0.006367      0.005865     -0.002833
      0.88188      1.45702      6.85692         0.002153      0.009756      0.024721
      1.44650     -4.94403      9.80480         0.018804      0.002459      0.002601
      1.91616     -1.18471      7.46736        -0.003901     -0.002505     -0.006336
      1.80186     -0.36015      4.86957        -0.082264     -0.002816     -0.008050
     -2.08649      1.07724     12.21124        -0.021266     -0.000942     -0.003428
     -5.86414     -1.31153      7.24167        -0.009546      0.000217      0.004005
     -1.76862      5.90358      7.24963         0.005752      0.007071      0.006225
     -0.59371     -5.69730      8.22724        -0.008006     -0.008579      0.060597
      3.67972      0.90808      6.65615        -0.010369     -0.005627     -0.042506
      4.53606      3.40839      6.97037        -0.013387     -0.001073     -0.009000
     -4.62421     -1.81220      8.16736        -0.014042      0.004546      0.003549
     -1.88565     -0.24066      8.19939        -0.012918      0.002661     -0.002707
     -1.87806     -0.30037     11.36403        -0.014690      0.000848     -0.006531
     -0.68380      5.05197      6.40111        -0.010058     -0.001115      0.004870
     -0.58673      1.94573      6.49321         0.006132     -0.005101      0.000733
     -0.54660      1.96672      3.32919        -0.007109      0.005416     -0.010442
      0.72439     -1.93098      8.20399        -0.007013     -0.000467     -0.004362
      0.75682     -1.92829     11.42023        -0.009329      0.000905     -0.007611
      0.86273     -5.00369      8.29826        -0.012500     -0.001896      0.020718
      2.05220      0.25715      3.40183        -0.036268      0.012723     -0.008273
      4.91148      1.88246      6.47509        -0.008800     -0.002425     -0.008293
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69061456 eV

  ML energy  without entropy=     -320.69061456  ML energy(sigma->0) =     -320.69061456

      MLFF:  cpu time      0.0107: real time      0.0129
     LOOP+:  cpu time      0.0107: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.13380976 E(eV): -.32069061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1185  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82474   -13.38247   -14.70896     0.50357    -1.24412    -0.50525
  in kB     -27.52959   -26.64889   -29.29037     1.00277    -2.47745    -1.00612
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.82 kB
  Total+kin.   -27.529     -26.649     -29.290       1.003      -2.477      -1.006
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09946      0.25549      6.51281        -0.029141     -0.000811     -0.000696
      0.39947     -4.01016      4.78440         0.040137      0.042756      0.005656
      1.41931     -3.06661      4.71784         0.168310     -0.106011     -0.009893
      1.07650     -1.98547      4.78763         0.093583     -0.002605     -0.016402
     -2.02903      3.66906      8.64515         0.041845     -0.067996      0.002355
      2.08817     -3.21138      5.58447         0.029099     -0.050693      0.003244
     -5.04619     -1.68713      9.73528        -0.005336     -0.003817      0.003766
     -4.22855     -3.35404      7.84193        -0.010416      0.003377      0.000513
     -3.35470     -0.84601      7.87141        -0.007569      0.002047      0.001424
     -1.77942      0.13915      9.79181        -0.010521      0.008401     -0.002162
     -1.76030      1.37022      2.44494        -0.018913     -0.001656      0.017528
     -1.74162      1.14795      7.35979        -0.001584     -0.002482     -0.008014
     -0.93756      1.81242      4.90193         0.024493     -0.002283     -0.000021
     -0.81617      3.51973      6.93115        -0.009522     -0.002415      0.008831
     -0.75032     -1.32635      7.78710        -0.004357      0.002236      0.006843
     -0.53114     -1.03653     11.88388        -0.004992      0.004307     -0.007478
     -4.41307      2.09819      9.67424        -0.037553      0.150671      0.012469
      0.70479     -3.49740      7.68730        -0.013422     -0.003680      0.009058
      0.83280      5.57923      6.67535        -0.002070     -0.007975     -0.004404
      0.78823      1.14854      2.92835         0.000264      0.018889     -0.030166
      0.89531     -1.84597      9.81367         0.006371      0.005863     -0.002832
      0.88189      1.45705      6.85698         0.002148      0.009723      0.024697
      1.44655     -4.94403      9.80481         0.018826      0.002457      0.002598
      1.91615     -1.18472      7.46734        -0.003900     -0.002494     -0.006305
      1.80166     -0.36016      4.86955        -0.082065     -0.002932     -0.008076
     -2.08654      1.07723     12.21123        -0.021300     -0.000937     -0.003440
     -5.86417     -1.31153      7.24168        -0.009567      0.000222      0.004016
     -1.76860      5.90360      7.24965         0.005741      0.007075      0.006196
     -0.59373     -5.69732      8.22738        -0.008027     -0.008566      0.060611
      3.67969      0.90807      6.65605        -0.010376     -0.005629     -0.042534
      4.53603      3.40839      6.97034        -0.013396     -0.001079     -0.009010
     -4.62422     -1.81219      8.16737        -0.014070      0.004542      0.003549
     -1.88567     -0.24065      8.19938        -0.012943      0.002665     -0.002707
     -1.87808     -0.30037     11.36402        -0.014719      0.000853     -0.006538
     -0.68382      5.05196      6.40111        -0.010068     -0.001137      0.004873
     -0.58672      1.94572      6.49321         0.006129     -0.005096      0.000715
     -0.54661      1.96673      3.32917        -0.007125      0.005435     -0.010467
      0.72438     -1.93098      8.20399        -0.007025     -0.000469     -0.004359
      0.75681     -1.92829     11.42022        -0.009343      0.000903     -0.007617
      0.86272     -5.00370      8.29829        -0.012538     -0.001904      0.020738
      2.05215      0.25717      3.40181        -0.036276      0.012680     -0.008250
      4.91146      1.88245      6.47507        -0.008812     -0.002439     -0.008310
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69111193 eV

  ML energy  without entropy=     -320.69111193  ML energy(sigma->0) =     -320.69111193

      MLFF:  cpu time      0.0108: real time      0.0124
     LOOP+:  cpu time      0.0108: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.13579412 E(eV): -.32069111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1186  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82591   -13.38496   -14.70931     0.50161    -1.24368    -0.50536
  in kB     -27.53194   -26.65385   -29.29107     0.99886    -2.47658    -1.00634
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -27.532     -26.654     -29.291       0.999      -2.477      -1.006
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09941      0.25549      6.51281        -0.029132     -0.000866     -0.000755
      0.39960     -4.01002      4.78442         0.040289      0.042760      0.005654
      1.41986     -3.06696      4.71781         0.168369     -0.106004     -0.009792
      1.07772     -1.98550      4.78741         0.093499     -0.002682     -0.016323
     -2.02848      3.66817      8.64518         0.041816     -0.067906      0.002372
      2.08855     -3.21204      5.58451         0.029117     -0.050690      0.003253
     -5.04620     -1.68714      9.73529        -0.005347     -0.003860      0.003766
     -4.22858     -3.35403      7.84194        -0.010434      0.003382      0.000474
     -3.35472     -0.84600      7.87141        -0.007587      0.002052      0.001437
     -1.77944      0.13917      9.79180        -0.010526      0.008421     -0.002164
     -1.76034      1.37021      2.44499        -0.018932     -0.001665      0.017541
     -1.74163      1.14795      7.35977        -0.001595     -0.002491     -0.008035
     -0.93750      1.81242      4.90193         0.024488     -0.002248     -0.000033
     -0.81620      3.51973      6.93118        -0.009482     -0.002426      0.008829
     -0.75033     -1.32635      7.78712        -0.004375      0.002226      0.006859
     -0.53115     -1.03652     11.88386        -0.005006      0.004308     -0.007488
     -4.41317      2.09855      9.67427        -0.037508      0.150911      0.012451
      0.70476     -3.49741      7.68732        -0.013426     -0.003680      0.009064
      0.83279      5.57922      6.67534        -0.002074     -0.007982     -0.004423
      0.78823      1.14858      2.92827         0.000264      0.018890     -0.030141
      0.89532     -1.84596      9.81366         0.006375      0.005862     -0.002830
      0.88189      1.45707      6.85704         0.002143      0.009689      0.024673
      1.44659     -4.94402      9.80482         0.018849      0.002454      0.002596
      1.91614     -1.18472      7.46733        -0.003899     -0.002484     -0.006274
      1.80146     -0.36017      4.86953        -0.081865     -0.003048     -0.008102
     -2.08660      1.07723     12.21122        -0.021335     -0.000933     -0.003453
     -5.86419     -1.31153      7.24169        -0.009588      0.000228      0.004027
     -1.76859      5.90361      7.24966         0.005731      0.007078      0.006168
     -0.59375     -5.69735      8.22753        -0.008048     -0.008552      0.060624
      3.67967      0.90806      6.65594        -0.010384     -0.005631     -0.042562
      4.53600      3.40839      6.97032        -0.013404     -0.001085     -0.009021
     -4.62424     -1.81218      8.16737        -0.014098      0.004538      0.003549
     -1.88568     -0.24065      8.19938        -0.012968      0.002669     -0.002706
     -1.87810     -0.30037     11.36402        -0.014748      0.000859     -0.006546
     -0.68383      5.05196      6.40112        -0.010079     -0.001158      0.004876
     -0.58672      1.94572      6.49321         0.006126     -0.005092      0.000697
     -0.54662      1.96673      3.32916        -0.007141      0.005454     -0.010491
      0.72437     -1.93098      8.20398        -0.007037     -0.000471     -0.004355
      0.75680     -1.92829     11.42021        -0.009364      0.000900     -0.007620
      0.86270     -5.00370      8.29832        -0.012576     -0.001911      0.020759
      2.05210      0.25719      3.40180        -0.036284      0.012636     -0.008226
      4.91145      1.88245      6.47506        -0.008825     -0.002452     -0.008328
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69160944 eV

  ML energy  without entropy=     -320.69160944  ML energy(sigma->0) =     -320.69160944

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.13777867 E(eV): -.32069161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1187  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82709   -13.38745   -14.70966     0.49964    -1.24324    -0.50547
  in kB     -27.53428   -26.65882   -29.29176     0.99496    -2.47570    -1.00656
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -27.534     -26.659     -29.292       0.995      -2.476      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09937      0.25549      6.51281        -0.029122     -0.000921     -0.000815
      0.39973     -4.00988      4.78444         0.040442      0.042763      0.005653
      1.42041     -3.06730      4.71778         0.168426     -0.105995     -0.009691
      1.07894     -1.98554      4.78720         0.093413     -0.002759     -0.016243
     -2.02793      3.66728      8.64521         0.041787     -0.067814      0.002389
      2.08893     -3.21270      5.58455         0.029135     -0.050685      0.003262
     -5.04622     -1.68715      9.73530        -0.005359     -0.003903      0.003766
     -4.22860     -3.35402      7.84194        -0.010452      0.003386      0.000434
     -3.35474     -0.84600      7.87141        -0.007606      0.002058      0.001451
     -1.77947      0.13919      9.79180        -0.010531      0.008441     -0.002167
     -1.76039      1.37021      2.44503        -0.018952     -0.001675      0.017553
     -1.74163      1.14794      7.35975        -0.001606     -0.002501     -0.008056
     -0.93744      1.81241      4.90193         0.024482     -0.002214     -0.000045
     -0.81622      3.51972      6.93120        -0.009441     -0.002437      0.008827
     -0.75034     -1.32634      7.78713        -0.004392      0.002217      0.006875
     -0.53116     -1.03651     11.88384        -0.005020      0.004309     -0.007497
     -4.41326      2.09892      9.67430        -0.037461      0.151150      0.012433
      0.70473     -3.49742      7.68735        -0.013430     -0.003681      0.009070
      0.83279      5.57920      6.67533        -0.002079     -0.007989     -0.004442
      0.78823      1.14863      2.92820         0.000263      0.018890     -0.030116
      0.89534     -1.84594      9.81366         0.006378      0.005860     -0.002829
      0.88190      1.45710      6.85710         0.002137      0.009654      0.024649
      1.44664     -4.94402      9.80482         0.018871      0.002451      0.002593
      1.91613     -1.18473      7.46731        -0.003897     -0.002474     -0.006242
      1.80125     -0.36017      4.86951        -0.081662     -0.003165     -0.008128
     -2.08665      1.07723     12.21122        -0.021369     -0.000928     -0.003466
     -5.86421     -1.31153      7.24170        -0.009610      0.000234      0.004038
     -1.76857      5.90363      7.24968         0.005720      0.007081      0.006139
     -0.59377     -5.69737      8.22768        -0.008069     -0.008538      0.060636
      3.67964      0.90804      6.65584        -0.010391     -0.005632     -0.042590
      4.53597      3.40839      6.97030        -0.013413     -0.001091     -0.009031
     -4.62426     -1.81218      8.16738        -0.014126      0.004535      0.003549
     -1.88570     -0.24065      8.19938        -0.012993      0.002673     -0.002706
     -1.87812     -0.30037     11.36401        -0.014777      0.000864     -0.006553
     -0.68384      5.05196      6.40113        -0.010089     -0.001180      0.004879
     -0.58671      1.94571      6.49321         0.006123     -0.005088      0.000679
     -0.54663      1.96674      3.32914        -0.007157      0.005472     -0.010516
      0.72436     -1.93099      8.20397        -0.007049     -0.000472     -0.004352
      0.75678     -1.92829     11.42020        -0.009384      0.000896     -0.007623
      0.86268     -5.00370      8.29835        -0.012614     -0.001919      0.020779
      2.05205      0.25721      3.40179        -0.036291      0.012592     -0.008202
      4.91144      1.88245      6.47505        -0.008837     -0.002466     -0.008345
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69210709 eV

  ML energy  without entropy=     -320.69210709  ML energy(sigma->0) =     -320.69210709

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.13976341 E(eV): -.32069211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1188  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82841   -13.39002   -14.71009     0.49778    -1.24287    -0.50547
  in kB     -27.53691   -26.66394   -29.29263     0.99125    -2.47497    -1.00656
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -27.537     -26.664     -29.293       0.991      -2.475      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09933      0.25549      6.51281        -0.029112     -0.000977     -0.000875
      0.39986     -4.00974      4.78445         0.040595      0.042765      0.005651
      1.42096     -3.06765      4.71775         0.168521     -0.106011     -0.009621
      1.08017     -1.98557      4.78699         0.093325     -0.002835     -0.016162
     -2.02739      3.66639      8.64525         0.041758     -0.067721      0.002406
      2.08931     -3.21337      5.58460         0.029152     -0.050679      0.003271
     -5.04623     -1.68716      9.73531        -0.005371     -0.003946      0.003766
     -4.22863     -3.35402      7.84194        -0.010471      0.003390      0.000395
     -3.35476     -0.84599      7.87142        -0.007624      0.002063      0.001464
     -1.77950      0.13921      9.79179        -0.010536      0.008461     -0.002169
     -1.76044      1.37020      2.44507        -0.018971     -0.001685      0.017565
     -1.74164      1.14793      7.35973        -0.001617     -0.002511     -0.008077
     -0.93738      1.81240      4.90193         0.024476     -0.002181     -0.000057
     -0.81624      3.51972      6.93122        -0.009400     -0.002448      0.008824
     -0.75035     -1.32634      7.78715        -0.004409      0.002208      0.006891
     -0.53117     -1.03650     11.88382        -0.005034      0.004310     -0.007507
     -4.41335      2.09929      9.67433        -0.037413      0.151387      0.012414
      0.70469     -3.49743      7.68737        -0.013434     -0.003682      0.009076
      0.83278      5.57918      6.67532        -0.002084     -0.007995     -0.004461
      0.78823      1.14868      2.92812         0.000263      0.018890     -0.030091
      0.89535     -1.84593      9.81365         0.006382      0.005859     -0.002828
      0.88190      1.45712      6.85716         0.002091      0.009647      0.024657
      1.44669     -4.94401      9.80483         0.018892      0.002449      0.002590
      1.91612     -1.18474      7.46729        -0.003896     -0.002464     -0.006211
      1.80105     -0.36018      4.86949        -0.081457     -0.003282     -0.008153
     -2.08670      1.07723     12.21121        -0.021403     -0.000923     -0.003479
     -5.86424     -1.31153      7.24171        -0.009631      0.000239      0.004049
     -1.76856      5.90365      7.24969         0.005710      0.007084      0.006111
     -0.59379     -5.69739      8.22783        -0.008090     -0.008524      0.060647
      3.67962      0.90803      6.65573        -0.010398     -0.005634     -0.042617
      4.53593      3.40838      6.97028        -0.013421     -0.001096     -0.009042
     -4.62428     -1.81217      8.16738        -0.014154      0.004531      0.003549
     -1.88572     -0.24064      8.19937        -0.013019      0.002677     -0.002706
     -1.87814     -0.30037     11.36400        -0.014806      0.000869     -0.006560
     -0.68386      5.05196      6.40113        -0.010099     -0.001202      0.004882
     -0.58670      1.94570      6.49321         0.006121     -0.005084      0.000661
     -0.54664      1.96675      3.32913        -0.007173      0.005491     -0.010540
      0.72435     -1.93099      8.20397        -0.007060     -0.000474     -0.004348
      0.75677     -1.92828     11.42019        -0.009405      0.000893     -0.007626
      0.86266     -5.00371      8.29838        -0.012652     -0.001926      0.020798
      2.05200      0.25722      3.40178        -0.036297      0.012546     -0.008176
      4.91143      1.88244      6.47504        -0.008850     -0.002479     -0.008363
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69260491 eV

  ML energy  without entropy=     -320.69260491  ML energy(sigma->0) =     -320.69260491

      MLFF:  cpu time      0.0099: real time      0.0195
     LOOP+:  cpu time      0.0099: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.14174837 E(eV): -.32069260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1189  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82959   -13.39254   -14.71044     0.49584    -1.24243    -0.50558
  in kB     -27.53927   -26.66895   -29.29331     0.98737    -2.47409    -1.00678
  external pressure =      -27.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.83 kB
  Total+kin.   -27.539     -26.669     -29.293       0.987      -2.474      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09929      0.25549      6.51281        -0.029102     -0.001032     -0.000935
      0.39999     -4.00960      4.78447         0.040749      0.042766      0.005650
      1.42151     -3.06799      4.71772         0.168574     -0.105997     -0.009517
      1.08139     -1.98561      4.78677         0.093235     -0.002914     -0.016081
     -2.02684      3.66551      8.64528         0.041729     -0.067625      0.002422
      2.08969     -3.21403      5.58464         0.029170     -0.050672      0.003281
     -5.04624     -1.68717      9.73532        -0.005382     -0.003988      0.003765
     -4.22866     -3.35401      7.84194        -0.010489      0.003394      0.000356
     -3.35478     -0.84599      7.87142        -0.007643      0.002068      0.001478
     -1.77952      0.13923      9.79179        -0.010541      0.008481     -0.002172
     -1.76048      1.37020      2.44512        -0.018990     -0.001694      0.017577
     -1.74164      1.14793      7.35971        -0.001628     -0.002520     -0.008098
     -0.93732      1.81240      4.90193         0.024469     -0.002147     -0.000069
     -0.81627      3.51971      6.93124        -0.009358     -0.002459      0.008820
     -0.75036     -1.32633      7.78717        -0.004426      0.002199      0.006907
     -0.53118     -1.03649     11.88380        -0.005048      0.004310     -0.007517
     -4.41344      2.09966      9.67436        -0.037365      0.151623      0.012395
      0.70466     -3.49744      7.68739        -0.013438     -0.003682      0.009082
      0.83278      5.57916      6.67531        -0.002088     -0.008002     -0.004480
      0.78823      1.14872      2.92805         0.000262      0.018889     -0.030064
      0.89537     -1.84592      9.81364         0.006385      0.005857     -0.002826
      0.88191      1.45714      6.85722         0.002086      0.009612      0.024634
      1.44673     -4.94400      9.80483         0.018914      0.002446      0.002588
      1.91611     -1.18474      7.46728        -0.003895     -0.002454     -0.006180
      1.80085     -0.36019      4.86947        -0.081250     -0.003399     -0.008178
     -2.08675      1.07723     12.21120        -0.021436     -0.000918     -0.003492
     -5.86426     -1.31153      7.24172        -0.009652      0.000245      0.004060
     -1.76854      5.90367      7.24971         0.005699      0.007087      0.006082
     -0.59381     -5.69741      8.22798        -0.008111     -0.008510      0.060657
      3.67959      0.90802      6.65563        -0.010405     -0.005635     -0.042643
      4.53590      3.40838      6.97026        -0.013430     -0.001102     -0.009052
     -4.62430     -1.81216      8.16739        -0.014182      0.004527      0.003549
     -1.88574     -0.24064      8.19937        -0.013044      0.002681     -0.002706
     -1.87816     -0.30036     11.36399        -0.014835      0.000875     -0.006568
     -0.68387      5.05196      6.40114        -0.010109     -0.001224      0.004884
     -0.58669      1.94569      6.49321         0.006116     -0.005079      0.000643
     -0.54665      1.96676      3.32911        -0.007188      0.005509     -0.010564
      0.72434     -1.93099      8.20396        -0.007072     -0.000476     -0.004344
      0.75676     -1.92828     11.42018        -0.009425      0.000889     -0.007629
      0.86265     -5.00371      8.29841        -0.012690     -0.001934      0.020818
      2.05195      0.25724      3.40177        -0.036302      0.012500     -0.008150
      4.91141      1.88244      6.47503        -0.008863     -0.002493     -0.008380
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69310289 eV

  ML energy  without entropy=     -320.69310289  ML energy(sigma->0) =     -320.69310289

      MLFF:  cpu time      0.0098: real time      0.0191
     LOOP+:  cpu time      0.0098: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.14373357 E(eV): -.32069310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1190  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83079   -13.39507   -14.71078     0.49390    -1.24199    -0.50569
  in kB     -27.54165   -26.67399   -29.29400     0.98351    -2.47322    -1.00699
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -27.542     -26.674     -29.294       0.983      -2.473      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09924      0.25549      6.51281        -0.029091     -0.001088     -0.000996
      0.40013     -4.00946      4.78449         0.040904      0.042765      0.005648
      1.42206     -3.06834      4.71768         0.168625     -0.105982     -0.009413
      1.08261     -1.98565      4.78656         0.093144     -0.002993     -0.015999
     -2.02629      3.66462      8.64531         0.041700     -0.067528      0.002436
      2.09008     -3.21469      5.58468         0.029188     -0.050664      0.003290
     -5.04626     -1.68718      9.73533        -0.005394     -0.004031      0.003765
     -4.22868     -3.35400      7.84194        -0.010507      0.003398      0.000317
     -3.35480     -0.84598      7.87143        -0.007661      0.002074      0.001491
     -1.77955      0.13925      9.79178        -0.010546      0.008501     -0.002174
     -1.76053      1.37020      2.44516        -0.019009     -0.001703      0.017588
     -1.74164      1.14792      7.35969        -0.001639     -0.002530     -0.008119
     -0.93726      1.81239      4.90193         0.024463     -0.002114     -0.000081
     -0.81629      3.51970      6.93126        -0.009315     -0.002469      0.008815
     -0.75037     -1.32633      7.78719        -0.004444      0.002189      0.006923
     -0.53120     -1.03648     11.88378        -0.005062      0.004311     -0.007527
     -4.41353      2.10004      9.67439        -0.037315      0.151857      0.012376
      0.70463     -3.49745      7.68741        -0.013443     -0.003683      0.009087
      0.83277      5.57914      6.67530        -0.002093     -0.008008     -0.004499
      0.78823      1.14877      2.92798         0.000261      0.018887     -0.030037
      0.89539     -1.84590      9.81364         0.006389      0.005856     -0.002825
      0.88191      1.45717      6.85728         0.002079      0.009577      0.024612
      1.44678     -4.94400      9.80484         0.018935      0.002443      0.002585
      1.91610     -1.18475      7.46726        -0.003894     -0.002444     -0.006149
      1.80065     -0.36020      4.86945        -0.081042     -0.003518     -0.008202
     -2.08680      1.07722     12.21119        -0.021470     -0.000913     -0.003505
     -5.86428     -1.31153      7.24173        -0.009674      0.000251      0.004071
     -1.76853      5.90368      7.24972         0.005688      0.007089      0.006053
     -0.59383     -5.69743      8.22813        -0.008132     -0.008496      0.060665
      3.67957      0.90800      6.65553        -0.010412     -0.005637     -0.042669
      4.53587      3.40838      6.97023        -0.013438     -0.001108     -0.009062
     -4.62432     -1.81216      8.16739        -0.014210      0.004523      0.003549
     -1.88576     -0.24064      8.19936        -0.013069      0.002686     -0.002705
     -1.87818     -0.30036     11.36398        -0.014864      0.000881     -0.006575
     -0.68389      5.05196      6.40115        -0.010118     -0.001245      0.004887
     -0.58668      1.94569      6.49321         0.006111     -0.005074      0.000624
     -0.54666      1.96676      3.32910        -0.007204      0.005527     -0.010588
      0.72433     -1.93099      8.20396        -0.007084     -0.000478     -0.004341
      0.75674     -1.92828     11.42017        -0.009446      0.000886     -0.007632
      0.86263     -5.00371      8.29844        -0.012728     -0.001942      0.020837
      2.05190      0.25726      3.40176        -0.036307      0.012453     -0.008124
      4.91140      1.88244      6.47502        -0.008876     -0.002506     -0.008398
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69360102 eV

  ML energy  without entropy=     -320.69360102  ML energy(sigma->0) =     -320.69360102

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.14571904 E(eV): -.32069360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1191  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83199   -13.39761   -14.71113     0.49197    -1.24156    -0.50579
  in kB     -27.54404   -26.67905   -29.29470     0.97967    -2.47235    -1.00719
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -27.544     -26.679     -29.295       0.980      -2.472      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09920      0.25548      6.51281        -0.029080     -0.001143     -0.001058
      0.40026     -4.00932      4.78451         0.041059      0.042764      0.005647
      1.42261     -3.06869      4.71765         0.168676     -0.105967     -0.009310
      1.08383     -1.98568      4.78635         0.093049     -0.003071     -0.015916
     -2.02575      3.66373      8.64534         0.041671     -0.067428      0.002451
      2.09046     -3.21536      5.58472         0.029206     -0.050656      0.003300
     -5.04627     -1.68719      9.73534        -0.005406     -0.004073      0.003764
     -4.22871     -3.35399      7.84194        -0.010525      0.003401      0.000277
     -3.35482     -0.84598      7.87143        -0.007679      0.002079      0.001505
     -1.77957      0.13927      9.79178        -0.010551      0.008521     -0.002177
     -1.76057      1.37019      2.44520        -0.019028     -0.001713      0.017599
     -1.74165      1.14792      7.35967        -0.001651     -0.002540     -0.008140
     -0.93720      1.81239      4.90193         0.024456     -0.002081     -0.000093
     -0.81631      3.51970      6.93128        -0.009273     -0.002480      0.008810
     -0.75038     -1.32632      7.78720        -0.004461      0.002180      0.006939
     -0.53121     -1.03646     11.88377        -0.005077      0.004312     -0.007537
     -4.41362      2.10041      9.67442        -0.037264      0.152091      0.012356
      0.70460     -3.49746      7.68744        -0.013447     -0.003683      0.009093
      0.83277      5.57912      6.67529        -0.002097     -0.008014     -0.004519
      0.78823      1.14882      2.92790         0.000261      0.018885     -0.030009
      0.89540     -1.84589      9.81363         0.006392      0.005854     -0.002824
      0.88192      1.45719      6.85734         0.002070      0.009543      0.024593
      1.44682     -4.94399      9.80485         0.018956      0.002440      0.002582
      1.91609     -1.18476      7.46725        -0.003893     -0.002435     -0.006118
      1.80045     -0.36020      4.86943        -0.080831     -0.003636     -0.008226
     -2.08686      1.07722     12.21118        -0.021503     -0.000908     -0.003518
     -5.86431     -1.31153      7.24174        -0.009695      0.000257      0.004082
     -1.76852      5.90370      7.24974         0.005677      0.007091      0.006024
     -0.59385     -5.69745      8.22828        -0.008153     -0.008482      0.060673
      3.67954      0.90799      6.65542        -0.010418     -0.005638     -0.042694
      4.53583      3.40838      6.97021        -0.013447     -0.001113     -0.009073
     -4.62434     -1.81215      8.16740        -0.014238      0.004519      0.003549
     -1.88577     -0.24063      8.19936        -0.013094      0.002690     -0.002705
     -1.87820     -0.30036     11.36397        -0.014893      0.000887     -0.006582
     -0.68390      5.05195      6.40115        -0.010128     -0.001267      0.004888
     -0.58667      1.94568      6.49322         0.006106     -0.005070      0.000606
     -0.54667      1.96677      3.32908        -0.007219      0.005544     -0.010612
      0.72432     -1.93099      8.20395        -0.007096     -0.000480     -0.004336
      0.75673     -1.92828     11.42016        -0.009466      0.000883     -0.007635
      0.86261     -5.00371      8.29847        -0.012767     -0.001949      0.020857
      2.05184      0.25728      3.40175        -0.036311      0.012406     -0.008097
      4.91139      1.88243      6.47500        -0.008888     -0.002520     -0.008415
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69409929 eV

  ML energy  without entropy=     -320.69409929  ML energy(sigma->0) =     -320.69409929

      MLFF:  cpu time      0.0100: real time      0.0138
     LOOP+:  cpu time      0.0100: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.14770478 E(eV): -.32069410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1192  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83321   -13.40016   -14.71148     0.49005    -1.24112    -0.50589
  in kB     -27.54646   -26.68412   -29.29539     0.97585    -2.47148    -1.00739
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -27.546     -26.684     -29.295       0.976      -2.471      -1.007
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09916      0.25548      6.51281        -0.029069     -0.001199     -0.001121
      0.40039     -4.00918      4.78453         0.041215      0.042761      0.005645
      1.42317     -3.06903      4.71762         0.168727     -0.105951     -0.009208
      1.08505     -1.98572      4.78614         0.092953     -0.003150     -0.015833
     -2.02520      3.66285      8.64537         0.041641     -0.067327      0.002466
      2.09084     -3.21602      5.58477         0.029224     -0.050647      0.003309
     -5.04628     -1.68720      9.73535        -0.005418     -0.004115      0.003764
     -4.22873     -3.35398      7.84194        -0.010543      0.003405      0.000238
     -3.35483     -0.84597      7.87143        -0.007698      0.002084      0.001518
     -1.77960      0.13929      9.79177        -0.010556      0.008540     -0.002180
     -1.76062      1.37019      2.44525        -0.019046     -0.001722      0.017611
     -1.74165      1.14791      7.35965        -0.001663     -0.002550     -0.008161
     -0.93714      1.81238      4.90193         0.024449     -0.002048     -0.000106
     -0.81633      3.51969      6.93131        -0.009229     -0.002491      0.008805
     -0.75039     -1.32632      7.78722        -0.004478      0.002171      0.006955
     -0.53122     -1.03645     11.88375        -0.005091      0.004313     -0.007546
     -4.41372      2.10078      9.67446        -0.037212      0.152323      0.012336
      0.70456     -3.49746      7.68746        -0.013451     -0.003684      0.009098
      0.83276      5.57910      6.67528        -0.002102     -0.008020     -0.004538
      0.78824      1.14886      2.92783         0.000260      0.018882     -0.029981
      0.89542     -1.84587      9.81362         0.006395      0.005852     -0.002822
      0.88192      1.45721      6.85740         0.002059      0.009511      0.024575
      1.44687     -4.94399      9.80485         0.018977      0.002437      0.002579
      1.91608     -1.18476      7.46723        -0.003892     -0.002425     -0.006087
      1.80025     -0.36021      4.86941        -0.080617     -0.003755     -0.008250
     -2.08691      1.07722     12.21117        -0.021536     -0.000903     -0.003531
     -5.86433     -1.31153      7.24175        -0.009716      0.000262      0.004093
     -1.76850      5.90372      7.24975         0.005665      0.007093      0.005995
     -0.59387     -5.69747      8.22843        -0.008174     -0.008468      0.060680
      3.67952      0.90797      6.65532        -0.010425     -0.005639     -0.042718
      4.53580      3.40837      6.97019        -0.013455     -0.001119     -0.009083
     -4.62436     -1.81214      8.16740        -0.014266      0.004515      0.003548
     -1.88579     -0.24063      8.19936        -0.013119      0.002694     -0.002705
     -1.87822     -0.30036     11.36396        -0.014922      0.000893     -0.006589
     -0.68391      5.05195      6.40116        -0.010137     -0.001289      0.004890
     -0.58666      1.94567      6.49322         0.006101     -0.005065      0.000587
     -0.54668      1.96678      3.32907        -0.007234      0.005562     -0.010636
      0.72431     -1.93099      8.20394        -0.007108     -0.000481     -0.004332
      0.75672     -1.92828     11.42015        -0.009486      0.000880     -0.007638
      0.86259     -5.00372      8.29850        -0.012805     -0.001957      0.020876
      2.05179      0.25729      3.40173        -0.036315      0.012357     -0.008069
      4.91138      1.88243      6.47499        -0.008901     -0.002533     -0.008432
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69459769 eV

  ML energy  without entropy=     -320.69459769  ML energy(sigma->0) =     -320.69459769

      MLFF:  cpu time      0.0134: real time      0.0136
     LOOP+:  cpu time      0.0134: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.14969076 E(eV): -.32069460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1193  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83443   -13.40271   -14.71183     0.48814    -1.24069    -0.50598
  in kB     -27.54889   -26.68921   -29.29609     0.97205    -2.47061    -1.00758
  external pressure =      -27.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.84 kB
  Total+kin.   -27.549     -26.689     -29.296       0.972      -2.471      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09912      0.25548      6.51280        -0.029057     -0.001255     -0.001184
      0.40053     -4.00904      4.78455         0.041372      0.042757      0.005644
      1.42372     -3.06938      4.71759         0.168779     -0.105935     -0.009108
      1.08627     -1.98576      4.78593         0.092854     -0.003228     -0.015749
     -2.02465      3.66196      8.64540         0.041611     -0.067223      0.002481
      2.09123     -3.21669      5.58481         0.029242     -0.050637      0.003318
     -5.04630     -1.68721      9.73536        -0.005430     -0.004157      0.003763
     -4.22876     -3.35397      7.84194        -0.010561      0.003409      0.000198
     -3.35485     -0.84597      7.87144        -0.007716      0.002090      0.001532
     -1.77963      0.13932      9.79177        -0.010561      0.008560     -0.002182
     -1.76067      1.37018      2.44529        -0.019065     -0.001731      0.017622
     -1.74166      1.14790      7.35963        -0.001675     -0.002559     -0.008182
     -0.93708      1.81238      4.90193         0.024442     -0.002015     -0.000118
     -0.81636      3.51969      6.93133        -0.009186     -0.002501      0.008799
     -0.75041     -1.32631      7.78724        -0.004495      0.002162      0.006971
     -0.53123     -1.03644     11.88373        -0.005105      0.004314     -0.007556
     -4.41381      2.10116      9.67449        -0.037158      0.152554      0.012316
      0.70453     -3.49747      7.68748        -0.013455     -0.003684      0.009103
      0.83276      5.57908      6.67527        -0.002107     -0.008025     -0.004557
      0.78824      1.14891      2.92775         0.000259      0.018879     -0.029952
      0.89543     -1.84586      9.81361         0.006398      0.005850     -0.002821
      0.88193      1.45724      6.85746         0.002045      0.009481      0.024559
      1.44692     -4.94398      9.80486         0.018998      0.002434      0.002576
      1.91607     -1.18477      7.46722        -0.003891     -0.002415     -0.006056
      1.80006     -0.36022      4.86939        -0.080402     -0.003875     -0.008273
     -2.08696      1.07722     12.21116        -0.021569     -0.000898     -0.003545
     -5.86436     -1.31152      7.24176        -0.009738      0.000268      0.004104
     -1.76849      5.90374      7.24977         0.005654      0.007095      0.005965
     -0.59389     -5.69749      8.22858        -0.008195     -0.008453      0.060686
      3.67949      0.90796      6.65521        -0.010432     -0.005641     -0.042742
      4.53577      3.40837      6.97017        -0.013464     -0.001125     -0.009093
     -4.62438     -1.81214      8.16741        -0.014294      0.004511      0.003548
     -1.88581     -0.24062      8.19935        -0.013144      0.002698     -0.002705
     -1.87824     -0.30036     11.36395        -0.014951      0.000899     -0.006596
     -0.68393      5.05195      6.40117        -0.010146     -0.001310      0.004891
     -0.58666      1.94567      6.49322         0.006095     -0.005061      0.000568
     -0.54669      1.96679      3.32905        -0.007249      0.005579     -0.010660
      0.72430     -1.93099      8.20394        -0.007120     -0.000483     -0.004328
      0.75670     -1.92828     11.42013        -0.009507      0.000876     -0.007641
      0.86257     -5.00372      8.29852        -0.012844     -0.001965      0.020894
      2.05174      0.25731      3.40172        -0.036318      0.012308     -0.008040
      4.91136      1.88243      6.47498        -0.008914     -0.002547     -0.008450
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69509623 eV

  ML energy  without entropy=     -320.69509623  ML energy(sigma->0) =     -320.69509623

      MLFF:  cpu time      0.0146: real time      0.0147
     LOOP+:  cpu time      0.0146: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.15167706 E(eV): -.32069510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1194  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83566   -13.40528   -14.71219     0.48624    -1.24025    -0.50608
  in kB     -27.55134   -26.69431   -29.29680     0.96826    -2.46975    -1.00776
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -27.551     -26.694     -29.297       0.968      -2.470      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09907      0.25548      6.51280        -0.029045     -0.001311     -0.001247
      0.40066     -4.00890      4.78457         0.041529      0.042751      0.005643
      1.42427     -3.06973      4.71756         0.168830     -0.105918     -0.009008
      1.08750     -1.98581      4.78573         0.092753     -0.003307     -0.015664
     -2.02411      3.66108      8.64544         0.041580     -0.067118      0.002497
      2.09161     -3.21735      5.58485         0.029260     -0.050627      0.003327
     -5.04631     -1.68722      9.73537        -0.005442     -0.004199      0.003762
     -4.22879     -3.35397      7.84194        -0.010579      0.003413      0.000158
     -3.35487     -0.84596      7.87144        -0.007735      0.002095      0.001545
     -1.77965      0.13934      9.79176        -0.010566      0.008580     -0.002185
     -1.76072      1.37018      2.44533        -0.019084     -0.001740      0.017632
     -1.74166      1.14790      7.35961        -0.001687     -0.002569     -0.008203
     -0.93702      1.81237      4.90193         0.024435     -0.001983     -0.000130
     -0.81638      3.51968      6.93135        -0.009142     -0.002512      0.008792
     -0.75042     -1.32631      7.78725        -0.004513      0.002152      0.006986
     -0.53125     -1.03643     11.88371        -0.005119      0.004315     -0.007566
     -4.41390      2.10153      9.67452        -0.037104      0.152783      0.012295
      0.70450     -3.49748      7.68750        -0.013459     -0.003685      0.009108
      0.83275      5.57906      6.67526        -0.002112     -0.008031     -0.004576
      0.78824      1.14896      2.92768         0.000259      0.018875     -0.029923
      0.89545     -1.84584      9.81361         0.006401      0.005848     -0.002819
      0.88193      1.45726      6.85752         0.002029      0.009452      0.024545
      1.44696     -4.94397      9.80487         0.019018      0.002431      0.002573
      1.91606     -1.18477      7.46720        -0.003889     -0.002406     -0.006024
      1.79986     -0.36023      4.86937        -0.080185     -0.003994     -0.008296
     -2.08702      1.07721     12.21116        -0.021602     -0.000893     -0.003558
     -5.86438     -1.31152      7.24177        -0.009759      0.000274      0.004115
     -1.76848      5.90375      7.24978         0.005642      0.007096      0.005936
     -0.59391     -5.69751      8.22872        -0.008216     -0.008439      0.060691
      3.67946      0.90795      6.65511        -0.010438     -0.005642     -0.042766
      4.53574      3.40837      6.97014        -0.013472     -0.001130     -0.009104
     -4.62440     -1.81213      8.16741        -0.014323      0.004507      0.003547
     -1.88583     -0.24062      8.19935        -0.013169      0.002702     -0.002705
     -1.87826     -0.30036     11.36394        -0.014980      0.000905     -0.006603
     -0.68394      5.05195      6.40117        -0.010155     -0.001332      0.004892
     -0.58665      1.94566      6.49322         0.006090     -0.005057      0.000550
     -0.54670      1.96680      3.32904        -0.007264      0.005596     -0.010684
      0.72429     -1.93099      8.20393        -0.007132     -0.000485     -0.004324
      0.75669     -1.92828     11.42012        -0.009527      0.000873     -0.007644
      0.86256     -5.00372      8.29855        -0.012883     -0.001972      0.020913
      2.05169      0.25733      3.40171        -0.036320      0.012258     -0.008011
      4.91135      1.88242      6.47497        -0.008927     -0.002560     -0.008467
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69559490 eV

  ML energy  without entropy=     -320.69559490  ML energy(sigma->0) =     -320.69559490

      MLFF:  cpu time      0.0109: real time      0.0162
     LOOP+:  cpu time      0.0109: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.15366363 E(eV): -.32069559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1195  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83690   -13.40785   -14.71254     0.48435    -1.23982    -0.50616
  in kB     -27.55381   -26.69943   -29.29750     0.96449    -2.46889    -1.00794
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -27.554     -26.699     -29.297       0.964      -2.469      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09903      0.25548      6.51280        -0.029032     -0.001368     -0.001311
      0.40080     -4.00876      4.78458         0.041687      0.042745      0.005642
      1.42483     -3.07008      4.71753         0.168881     -0.105900     -0.008908
      1.08872     -1.98585      4.78552         0.092650     -0.003385     -0.015579
     -2.02356      3.66020      8.64547         0.041549     -0.067011      0.002512
      2.09199     -3.21802      5.58490         0.029278     -0.050616      0.003335
     -5.04632     -1.68723      9.73538        -0.005454     -0.004241      0.003761
     -4.22881     -3.35396      7.84194        -0.010597      0.003416      0.000119
     -3.35489     -0.84596      7.87144        -0.007753      0.002100      0.001559
     -1.77968      0.13936      9.79175        -0.010571      0.008600     -0.002187
     -1.76076      1.37017      2.44538        -0.019102     -0.001748      0.017643
     -1.74166      1.14789      7.35959        -0.001699     -0.002579     -0.008224
     -0.93696      1.81237      4.90193         0.024427     -0.001950     -0.000142
     -0.81640      3.51967      6.93137        -0.009097     -0.002522      0.008785
     -0.75043     -1.32630      7.78727        -0.004530      0.002143      0.007002
     -0.53126     -1.03642     11.88369        -0.005134      0.004315     -0.007576
     -4.41399      2.10191      9.67455        -0.037048      0.153011      0.012273
      0.70446     -3.49749      7.68753        -0.013463     -0.003685      0.009113
      0.83275      5.57904      6.67524        -0.002116     -0.008036     -0.004595
      0.78824      1.14900      2.92761         0.000258      0.018871     -0.029893
      0.89546     -1.84583      9.81360         0.006404      0.005847     -0.002817
      0.88194      1.45728      6.85758         0.002012      0.009424      0.024532
      1.44701     -4.94397      9.80487         0.019038      0.002428      0.002570
      1.91605     -1.18478      7.46719        -0.003888     -0.002396     -0.005993
      1.79966     -0.36024      4.86935        -0.079965     -0.004114     -0.008319
     -2.08707      1.07721     12.21115        -0.021635     -0.000888     -0.003571
     -5.86440     -1.31152      7.24178        -0.009780      0.000280      0.004126
     -1.76846      5.90377      7.24980         0.005630      0.007097      0.005906
     -0.59393     -5.69753      8.22887        -0.008237     -0.008424      0.060695
      3.67944      0.90793      6.65500        -0.010444     -0.005643     -0.042789
      4.53570      3.40836      6.97012        -0.013480     -0.001136     -0.009114
     -4.62442     -1.81213      8.16742        -0.014351      0.004503      0.003546
     -1.88585     -0.24062      8.19934        -0.013194      0.002706     -0.002705
     -1.87828     -0.30036     11.36393        -0.015008      0.000912     -0.006610
     -0.68396      5.05195      6.40118        -0.010164     -0.001353      0.004893
     -0.58664      1.94565      6.49322         0.006084     -0.005053      0.000531
     -0.54671      1.96680      3.32902        -0.007279      0.005612     -0.010708
      0.72428     -1.93099      8.20392        -0.007144     -0.000487     -0.004319
      0.75668     -1.92828     11.42011        -0.009547      0.000870     -0.007647
      0.86254     -5.00372      8.29858        -0.012921     -0.001980      0.020931
      2.05164      0.25735      3.40170        -0.036322      0.012208     -0.007981
      4.91134      1.88242      6.47496        -0.008940     -0.002573     -0.008485
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69609371 eV

  ML energy  without entropy=     -320.69609371  ML energy(sigma->0) =     -320.69609371

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.15565054 E(eV): -.32069609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1196  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83815   -13.41043   -14.71290     0.48246    -1.23939    -0.50625
  in kB     -27.55630   -26.70457   -29.29821     0.96074    -2.46803    -1.00811
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.85 kB
  Total+kin.   -27.556     -26.704     -29.298       0.961      -2.468      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09899      0.25548      6.51280        -0.029019     -0.001424     -0.001376
      0.40094     -4.00862      4.78460         0.041846      0.042737      0.005641
      1.42538     -3.07043      4.71750         0.168931     -0.105881     -0.008808
      1.08994     -1.98589      4.78531         0.092544     -0.003464     -0.015493
     -2.02301      3.65931      8.64550         0.041517     -0.066901      0.002527
      2.09238     -3.21868      5.58494         0.029296     -0.050605      0.003344
     -5.04634     -1.68724      9.73539        -0.005467     -0.004282      0.003760
     -4.22884     -3.35395      7.84194        -0.010615      0.003420      0.000079
     -3.35491     -0.84595      7.87145        -0.007772      0.002106      0.001572
     -1.77970      0.13938      9.79175        -0.010576      0.008620     -0.002190
     -1.76081      1.37017      2.44542        -0.019120     -0.001757      0.017653
     -1.74167      1.14788      7.35957        -0.001712     -0.002588     -0.008244
     -0.93690      1.81236      4.90193         0.024420     -0.001919     -0.000155
     -0.81643      3.51967      6.93139        -0.009052     -0.002532      0.008777
     -0.75044     -1.32629      7.78729        -0.004547      0.002134      0.007017
     -0.53127     -1.03641     11.88367        -0.005148      0.004316     -0.007585
     -4.41408      2.10229      9.67458        -0.036991      0.153238      0.012251
      0.70443     -3.49750      7.68755        -0.013467     -0.003686      0.009118
      0.83274      5.57902      6.67523        -0.002121     -0.008041     -0.004613
      0.78824      1.14905      2.92753         0.000257      0.018865     -0.029862
      0.89548     -1.84582      9.81359         0.006407      0.005845     -0.002816
      0.88194      1.45731      6.85764         0.001993      0.009396      0.024521
      1.44706     -4.94396      9.80488         0.019058      0.002425      0.002567
      1.91604     -1.18478      7.46717        -0.003887     -0.002387     -0.005962
      1.79946     -0.36025      4.86933        -0.079744     -0.004235     -0.008341
     -2.08712      1.07721     12.21114        -0.021667     -0.000882     -0.003584
     -5.86443     -1.31152      7.24179        -0.009802      0.000285      0.004136
     -1.76845      5.90379      7.24981         0.005618      0.007098      0.005876
     -0.59395     -5.69755      8.22902        -0.008257     -0.008409      0.060698
      3.67941      0.90792      6.65489        -0.010451     -0.005644     -0.042811
      4.53567      3.40836      6.97010        -0.013489     -0.001141     -0.009124
     -4.62444     -1.81212      8.16742        -0.014379      0.004499      0.003545
     -1.88587     -0.24061      8.19934        -0.013219      0.002710     -0.002705
     -1.87830     -0.30036     11.36392        -0.015037      0.000918     -0.006617
     -0.68397      5.05194      6.40119        -0.010173     -0.001374      0.004893
     -0.58663      1.94564      6.49322         0.006077     -0.005049      0.000512
     -0.54672      1.96681      3.32901        -0.007293      0.005629     -0.010732
      0.72427     -1.93099      8.20392        -0.007156     -0.000488     -0.004315
      0.75666     -1.92827     11.42010        -0.009567      0.000867     -0.007650
      0.86252     -5.00373      8.29861        -0.012960     -0.001987      0.020949
      2.05159      0.25736      3.40169        -0.036322      0.012156     -0.007950
      4.91133      1.88242      6.47495        -0.008953     -0.002586     -0.008502
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69659266 eV

  ML energy  without entropy=     -320.69659266  ML energy(sigma->0) =     -320.69659266

      MLFF:  cpu time      0.0115: real time      0.0121
     LOOP+:  cpu time      0.0115: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.15763776 E(eV): -.32069659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1197  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83940   -13.41302   -14.71325     0.48059    -1.23895    -0.50634
  in kB     -27.55878   -26.70973   -29.29891     0.95700    -2.46717    -1.00829
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -27.559     -26.710     -29.299       0.957      -2.467      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09895      0.25547      6.51280        -0.029006     -0.001480     -0.001441
      0.40107     -4.00848      4.78462         0.042005      0.042728      0.005640
      1.42594     -3.07077      4.71747         0.168978     -0.105859     -0.008707
      1.09116     -1.98594      4.78511         0.092437     -0.003543     -0.015406
     -2.02246      3.65843      8.64554         0.041485     -0.066790      0.002541
      2.09276     -3.21935      5.58499         0.029314     -0.050592      0.003352
     -5.04635     -1.68725      9.73540        -0.005479     -0.004324      0.003759
     -4.22886     -3.35394      7.84194        -0.010633      0.003423      0.000039
     -3.35493     -0.84595      7.87145        -0.007790      0.002111      0.001585
     -1.77973      0.13940      9.79174        -0.010581      0.008640     -0.002192
     -1.76086      1.37017      2.44546        -0.019138     -0.001766      0.017663
     -1.74167      1.14788      7.35955        -0.001725     -0.002598     -0.008265
     -0.93684      1.81236      4.90192         0.024412     -0.001887     -0.000167
     -0.81645      3.51966      6.93141        -0.009007     -0.002543      0.008768
     -0.75045     -1.32629      7.78731        -0.004565      0.002125      0.007033
     -0.53128     -1.03640     11.88365        -0.005162      0.004317     -0.007595
     -4.41417      2.10266      9.67461        -0.036933      0.153463      0.012229
      0.70440     -3.49751      7.68757        -0.013471     -0.003686      0.009123
      0.83274      5.57900      6.67522        -0.002126     -0.008046     -0.004632
      0.78824      1.14910      2.92746         0.000256      0.018859     -0.029830
      0.89550     -1.84580      9.81359         0.006410      0.005843     -0.002814
      0.88195      1.45733      6.85770         0.001975      0.009367      0.024509
      1.44711     -4.94396      9.80489         0.019078      0.002422      0.002564
      1.91603     -1.18479      7.46716        -0.003886     -0.002378     -0.005931
      1.79926     -0.36026      4.86930        -0.079520     -0.004356     -0.008363
     -2.08718      1.07721     12.21113        -0.021700     -0.000877     -0.003597
     -5.86445     -1.31152      7.24180        -0.009823      0.000291      0.004147
     -1.76843      5.90381      7.24982         0.005606      0.007098      0.005846
     -0.59397     -5.69758      8.22917        -0.008278     -0.008394      0.060699
      3.67939      0.90790      6.65479        -0.010457     -0.005645     -0.042833
      4.53564      3.40836      6.97008        -0.013497     -0.001147     -0.009134
     -4.62446     -1.81211      8.16743        -0.014407      0.004495      0.003544
     -1.88588     -0.24061      8.19934        -0.013243      0.002714     -0.002704
     -1.87833     -0.30035     11.36391        -0.015066      0.000925     -0.006624
     -0.68399      5.05194      6.40119        -0.010181     -0.001396      0.004893
     -0.58662      1.94564      6.49322         0.006070     -0.005044      0.000493
     -0.54673      1.96682      3.32899        -0.007308      0.005645     -0.010756
      0.72426     -1.93099      8.20391        -0.007168     -0.000490     -0.004310
      0.75665     -1.92827     11.42009        -0.009587      0.000864     -0.007653
      0.86250     -5.00373      8.29864        -0.012999     -0.001995      0.020967
      2.05154      0.25738      3.40168        -0.036323      0.012104     -0.007919
      4.91131      1.88241      6.47493        -0.008967     -0.002600     -0.008519
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69709175 eV

  ML energy  without entropy=     -320.69709175  ML energy(sigma->0) =     -320.69709175

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.15962535 E(eV): -.32069709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1198  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84064   -13.41563   -14.71359     0.47871    -1.23852    -0.50643
  in kB     -27.56127   -26.71493   -29.29960     0.95328    -2.46630    -1.00847
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -27.561     -26.715     -29.300       0.953      -2.466      -1.008
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09890      0.25547      6.51280        -0.028993     -0.001537     -0.001507
      0.40121     -4.00834      4.78464         0.042165      0.042718      0.005638
      1.42649     -3.07112      4.71744         0.169021     -0.105834     -0.008603
      1.09238     -1.98598      4.78490         0.092327     -0.003623     -0.015319
     -2.02192      3.65755      8.64557         0.041453     -0.066677      0.002555
      2.09315     -3.22002      5.58503         0.029332     -0.050575      0.003361
     -5.04636     -1.68726      9.73541        -0.005491     -0.004365      0.003757
     -4.22889     -3.35393      7.84194        -0.010651      0.003426     -0.000001
     -3.35495     -0.84594      7.87146        -0.007808      0.002116      0.001599
     -1.77976      0.13942      9.79174        -0.010586      0.008660     -0.002195
     -1.76090      1.37016      2.44551        -0.019156     -0.001774      0.017673
     -1.74168      1.14787      7.35953        -0.001738     -0.002607     -0.008286
     -0.93678      1.81235      4.90192         0.024404     -0.001855     -0.000180
     -0.81647      3.51965      6.93144        -0.008961     -0.002553      0.008759
     -0.75046     -1.32628      7.78732        -0.004582      0.002115      0.007048
     -0.53130     -1.03639     11.88364        -0.005177      0.004318     -0.007605
     -4.41427      2.10304      9.67464        -0.036874      0.153687      0.012207
      0.70436     -3.49752      7.68759        -0.013475     -0.003686      0.009128
      0.83273      5.57898      6.67521        -0.002131     -0.008050     -0.004651
      0.78824      1.14914      2.92739         0.000255      0.018853     -0.029798
      0.89551     -1.84579      9.81358         0.006413      0.005840     -0.002812
      0.88195      1.45735      6.85777         0.001960      0.009334      0.024496
      1.44715     -4.94395      9.80489         0.019097      0.002419      0.002561
      1.91602     -1.18480      7.46714        -0.003885     -0.002368     -0.005900
      1.79907     -0.36027      4.86928        -0.079295     -0.004477     -0.008384
     -2.08723      1.07721     12.21112        -0.021732     -0.000871     -0.003610
     -5.86448     -1.31152      7.24181        -0.009845      0.000297      0.004158
     -1.76842      5.90382      7.24984         0.005593      0.007098      0.005816
     -0.59399     -5.69760      8.22932        -0.008299     -0.008379      0.060700
      3.67936      0.90789      6.65468        -0.010463     -0.005646     -0.042854
      4.53560      3.40836      6.97005        -0.013505     -0.001152     -0.009145
     -4.62448     -1.81211      8.16743        -0.014436      0.004491      0.003543
     -1.88590     -0.24061      8.19933        -0.013268      0.002718     -0.002704
     -1.87835     -0.30035     11.36391        -0.015095      0.000932     -0.006631
     -0.68400      5.05194      6.40120        -0.010190     -0.001417      0.004893
     -0.58661      1.94563      6.49322         0.006062     -0.005040      0.000474
     -0.54674      1.96683      3.32898        -0.007322      0.005661     -0.010780
      0.72425     -1.93099      8.20391        -0.007180     -0.000492     -0.004305
      0.75664     -1.92827     11.42008        -0.009608      0.000861     -0.007656
      0.86248     -5.00373      8.29867        -0.013038     -0.002003      0.020984
      2.05149      0.25740      3.40167        -0.036322      0.012051     -0.007887
      4.91130      1.88241      6.47492        -0.008980     -0.002613     -0.008537
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69759096 eV

  ML energy  without entropy=     -320.69759096  ML energy(sigma->0) =     -320.69759096

      MLFF:  cpu time      0.0099: real time      0.0185
     LOOP+:  cpu time      0.0099: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.16161328 E(eV): -.32069759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1199  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84193   -13.41830   -14.71395     0.47689    -1.23805    -0.50656
  in kB     -27.56383   -26.72024   -29.30032     0.94964    -2.46537    -1.00872
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -27.564     -26.720     -29.300       0.950      -2.465      -1.009
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09886      0.25547      6.51279        -0.028979     -0.001593     -0.001573
      0.40135     -4.00820      4.78466         0.042325      0.042706      0.005637
      1.42705     -3.07147      4.71742         0.169061     -0.105806     -0.008497
      1.09360     -1.98603      4.78470         0.092216     -0.003702     -0.015231
     -2.02137      3.65667      8.64560         0.041421     -0.066562      0.002569
      2.09354     -3.22069      5.58507         0.029349     -0.050556      0.003371
     -5.04638     -1.68727      9.73541        -0.005504     -0.004406      0.003756
     -4.22892     -3.35392      7.84194        -0.010669      0.003429     -0.000041
     -3.35497     -0.84594      7.87146        -0.007827      0.002121      0.001612
     -1.77978      0.13944      9.79173        -0.010591      0.008679     -0.002197
     -1.76095      1.37016      2.44555        -0.019174     -0.001782      0.017682
     -1.74168      1.14787      7.35951        -0.001751     -0.002617     -0.008307
     -0.93672      1.81235      4.90192         0.024395     -0.001824     -0.000193
     -0.81649      3.51965      6.93146        -0.008915     -0.002563      0.008749
     -0.75047     -1.32628      7.78734        -0.004599      0.002106      0.007064
     -0.53131     -1.03638     11.88362        -0.005191      0.004319     -0.007615
     -4.41436      2.10342      9.67467        -0.036814      0.153910      0.012184
      0.70433     -3.49753      7.68762        -0.013479     -0.003686      0.009133
      0.83273      5.57896      6.67520        -0.002136     -0.008055     -0.004670
      0.78824      1.14919      2.92731         0.000254      0.018846     -0.029765
      0.89553     -1.84577      9.81357         0.006416      0.005838     -0.002810
      0.88196      1.45738      6.85783         0.001947      0.009297      0.024481
      1.44720     -4.94394      9.80490         0.019116      0.002416      0.002557
      1.91601     -1.18480      7.46713        -0.003884     -0.002359     -0.005869
      1.79887     -0.36028      4.86926        -0.079075     -0.004590     -0.008410
     -2.08728      1.07720     12.21111        -0.021764     -0.000866     -0.003623
     -5.86450     -1.31152      7.24182        -0.009866      0.000302      0.004169
     -1.76841      5.90384      7.24985         0.005581      0.007098      0.005786
     -0.59401     -5.69762      8.22947        -0.008319     -0.008364      0.060700
      3.67933      0.90788      6.65458        -0.010469     -0.005647     -0.042875
      4.53557      3.40835      6.97003        -0.013513     -0.001158     -0.009155
     -4.62450     -1.81210      8.16744        -0.014464      0.004486      0.003542
     -1.88592     -0.24060      8.19933        -0.013293      0.002722     -0.002704
     -1.87837     -0.30035     11.36390        -0.015123      0.000939     -0.006637
     -0.68401      5.05194      6.40121        -0.010198     -0.001438      0.004892
     -0.58660      1.94562      6.49322         0.006054     -0.005036      0.000455
     -0.54675      1.96683      3.32896        -0.007336      0.005677     -0.010803
      0.72424     -1.93099      8.20390        -0.007191     -0.000494     -0.004300
      0.75662     -1.92827     11.42007        -0.009620      0.000849     -0.007654
      0.86247     -5.00374      8.29870        -0.013077     -0.002010      0.021001
      2.05144      0.25741      3.40166        -0.036321      0.011997     -0.007854
      4.91129      1.88240      6.47491        -0.008993     -0.002626     -0.008554
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69809030 eV

  ML energy  without entropy=     -320.69809030  ML energy(sigma->0) =     -320.69809030

      MLFF:  cpu time      0.0112: real time      0.0121
     LOOP+:  cpu time      0.0112: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.16360157 E(eV): -.32069809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1200  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84317   -13.42094   -14.71429     0.47502    -1.23762    -0.50666
  in kB     -27.56631   -26.72549   -29.30099     0.94593    -2.46450    -1.00892
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.86 kB
  Total+kin.   -27.566     -26.725     -29.301       0.946      -2.464      -1.009
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09882      0.25547      6.51279        -0.028965     -0.001649     -0.001640
      0.40149     -4.00806      4.78468         0.042487      0.042694      0.005636
      1.42761     -3.07182      4.71739         0.169096     -0.105775     -0.008389
      1.09482     -1.98608      4.78450         0.092102     -0.003781     -0.015142
     -2.02082      3.65579      8.64564         0.041388     -0.066445      0.002583
      2.09393     -3.22135      5.58512         0.029365     -0.050533      0.003381
     -5.04639     -1.68728      9.73542        -0.005516     -0.004447      0.003754
     -4.22894     -3.35392      7.84194        -0.010687      0.003433     -0.000082
     -3.35499     -0.84593      7.87146        -0.007845      0.002127      0.001626
     -1.77981      0.13946      9.79173        -0.010596      0.008699     -0.002200
     -1.76100      1.37015      2.44559        -0.019192     -0.001791      0.017692
     -1.74169      1.14786      7.35949        -0.001764     -0.002626     -0.008327
     -0.93666      1.81234      4.90192         0.024387     -0.001793     -0.000205
     -0.81651      3.51964      6.93148        -0.008868     -0.002573      0.008739
     -0.75048     -1.32627      7.78736        -0.004617      0.002097      0.007079
     -0.53132     -1.03637     11.88360        -0.005205      0.004319     -0.007624
     -4.41445      2.10380      9.67470        -0.036752      0.154131      0.012161
      0.70430     -3.49754      7.68764        -0.013483     -0.003687      0.009137
      0.83272      5.57894      6.67519        -0.002141     -0.008059     -0.004689
      0.78824      1.14924      2.92724         0.000253      0.018838     -0.029732
      0.89554     -1.84576      9.81357         0.006418      0.005836     -0.002808
      0.88196      1.45740      6.85789         0.001936      0.009256      0.024464
      1.44725     -4.94394      9.80490         0.019135      0.002412      0.002554
      1.91600     -1.18481      7.46712        -0.003883     -0.002350     -0.005839
      1.79867     -0.36029      4.86924        -0.078845     -0.004712     -0.008431
     -2.08734      1.07720     12.21110        -0.021796     -0.000860     -0.003637
     -5.86453     -1.31152      7.24184        -0.009887      0.000308      0.004180
     -1.76839      5.90386      7.24987         0.005568      0.007098      0.005755
     -0.59403     -5.69764      8.22962        -0.008340     -0.008349      0.060699
      3.67931      0.90786      6.65447        -0.010475     -0.005648     -0.042895
      4.53554      3.40835      6.97001        -0.013521     -0.001164     -0.009165
     -4.62452     -1.81209      8.16744        -0.014492      0.004482      0.003540
     -1.88594     -0.24060      8.19933        -0.013318      0.002726     -0.002704
     -1.87839     -0.30035     11.36389        -0.015152      0.000946     -0.006644
     -0.68403      5.05194      6.40122        -0.010206     -0.001459      0.004891
     -0.58660      1.94562      6.49322         0.006046     -0.005032      0.000436
     -0.54677      1.96684      3.32895        -0.007350      0.005692     -0.010827
      0.72423     -1.93099      8.20389        -0.007203     -0.000495     -0.004295
      0.75661     -1.92827     11.42006        -0.009640      0.000847     -0.007657
      0.86245     -5.00374      8.29873        -0.013116     -0.002018      0.021018
      2.05138      0.25743      3.40164        -0.036319      0.011943     -0.007821
      4.91128      1.88240      6.47490        -0.009006     -0.002639     -0.008571
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69858974 eV

  ML energy  without entropy=     -320.69858974  ML energy(sigma->0) =     -320.69858974

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.16559022 E(eV): -.32069859E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1201  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84442   -13.42359   -14.71462     0.47317    -1.23717    -0.50676
  in kB     -27.56878   -26.73078   -29.30165     0.94223    -2.46362    -1.00913
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -27.569     -26.731     -29.302       0.942      -2.464      -1.009
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09878      0.25546      6.51279        -0.028950     -0.001706     -0.001707
      0.40163     -4.00792      4.78470         0.042648      0.042680      0.005635
      1.42817     -3.07217      4.71736         0.169129     -0.105741     -0.008280
      1.09604     -1.98613      4.78430         0.091986     -0.003861     -0.015053
     -2.02027      3.65491      8.64567         0.041355     -0.066326      0.002597
      2.09431     -3.22202      5.58516         0.029381     -0.050507      0.003392
     -5.04640     -1.68729      9.73543        -0.005529     -0.004488      0.003752
     -4.22897     -3.35391      7.84194        -0.010705      0.003436     -0.000122
     -3.35501     -0.84593      7.87147        -0.007864      0.002132      0.001639
     -1.77983      0.13949      9.79172        -0.010601      0.008719     -0.002202
     -1.76105      1.37015      2.44564        -0.019210     -0.001799      0.017701
     -1.74169      1.14785      7.35946        -0.001778     -0.002636     -0.008348
     -0.93660      1.81234      4.90192         0.024378     -0.001762     -0.000218
     -0.81654      3.51964      6.93150        -0.008822     -0.002583      0.008728
     -0.75050     -1.32627      7.78738        -0.004634      0.002088      0.007094
     -0.53134     -1.03636     11.88358        -0.005220      0.004320     -0.007634
     -4.41454      2.10418      9.67473        -0.036689      0.154350      0.012137
      0.70426     -3.49755      7.68766        -0.013487     -0.003687      0.009141
      0.83272      5.57892      6.67518        -0.002146     -0.008063     -0.004708
      0.78824      1.14928      2.92716         0.000252      0.018830     -0.029698
      0.89556     -1.84574      9.81356         0.006421      0.005834     -0.002806
      0.88197      1.45742      6.85795         0.001927      0.009213      0.024445
      1.44729     -4.94393      9.80491         0.019154      0.002409      0.002551
      1.91599     -1.18481      7.46710        -0.003883     -0.002341     -0.005808
      1.79848     -0.36030      4.86922        -0.078614     -0.004834     -0.008450
     -2.08739      1.07720     12.21109        -0.021827     -0.000854     -0.003650
     -5.86455     -1.31152      7.24185        -0.009909      0.000314      0.004190
     -1.76838      5.90388      7.24988         0.005555      0.007097      0.005725
     -0.59405     -5.69766      8.22978        -0.008360     -0.008334      0.060696
      3.67928      0.90785      6.65436        -0.010481     -0.005648     -0.042914
      4.53550      3.40835      6.96999        -0.013529     -0.001169     -0.009175
     -4.62455     -1.81209      8.16745        -0.014521      0.004478      0.003539
     -1.88596     -0.24059      8.19932        -0.013342      0.002730     -0.002704
     -1.87841     -0.30035     11.36388        -0.015181      0.000953     -0.006651
     -0.68404      5.05194      6.40122        -0.010213     -0.001480      0.004890
     -0.58659      1.94561      6.49322         0.006038     -0.005028      0.000416
     -0.54678      1.96685      3.32893        -0.007363      0.005707     -0.010850
      0.72422     -1.93099      8.20389        -0.007215     -0.000497     -0.004290
      0.75660     -1.92827     11.42005        -0.009661      0.000844     -0.007660
      0.86243     -5.00374      8.29876        -0.013155     -0.002026      0.021035
      2.05133      0.25745      3.40163        -0.036316      0.011888     -0.007788
      4.91126      1.88240      6.47488        -0.009020     -0.002652     -0.008588
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69908930 eV

  ML energy  without entropy=     -320.69908930  ML energy(sigma->0) =     -320.69908930

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.16757924 E(eV): -.32069909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1202  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84566   -13.42626   -14.71495     0.47131    -1.23673    -0.50688
  in kB     -27.57126   -26.73609   -29.30230     0.93854    -2.46274    -1.00936
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -27.571     -26.736     -29.302       0.938      -2.463      -1.009
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09873      0.25546      6.51279        -0.028935     -0.001763     -0.001775
      0.40177     -4.00778      4.78471         0.042811      0.042665      0.005634
      1.42873     -3.07252      4.71733         0.169158     -0.105703     -0.008168
      1.09726     -1.98618      4.78410         0.091867     -0.003939     -0.014963
     -2.01973      3.65403      8.64570         0.041321     -0.066205      0.002611
      2.09470     -3.22269      5.58521         0.029396     -0.050479      0.003403
     -5.04642     -1.68730      9.73544        -0.005541     -0.004528      0.003750
     -4.22900     -3.35390      7.84194        -0.010723      0.003439     -0.000162
     -3.35503     -0.84592      7.87147        -0.007882      0.002137      0.001652
     -1.77986      0.13951      9.79172        -0.010606      0.008739     -0.002205
     -1.76109      1.37014      2.44568        -0.019227     -0.001807      0.017710
     -1.74169      1.14785      7.35944        -0.001792     -0.002645     -0.008369
     -0.93654      1.81234      4.90192         0.024369     -0.001731     -0.000231
     -0.81656      3.51963      6.93152        -0.008774     -0.002593      0.008717
     -0.75051     -1.32626      7.78739        -0.004651      0.002078      0.007110
     -0.53135     -1.03635     11.88356        -0.005234      0.004321     -0.007644
     -4.41463      2.10457      9.67476        -0.036625      0.154568      0.012113
      0.70423     -3.49756      7.68768        -0.013491     -0.003687      0.009146
      0.83271      5.57890      6.67516        -0.002151     -0.008066     -0.004726
      0.78824      1.14933      2.92709         0.000251      0.018821     -0.029664
      0.89558     -1.84573      9.81355         0.006423      0.005832     -0.002804
      0.88197      1.45745      6.85801         0.001918      0.009165      0.024425
      1.44734     -4.94393      9.80492         0.019172      0.002406      0.002547
      1.91598     -1.18482      7.46709        -0.003882     -0.002332     -0.005777
      1.79828     -0.36032      4.86920        -0.078380     -0.004957     -0.008470
     -2.08745      1.07720     12.21108        -0.021858     -0.000848     -0.003663
     -5.86457     -1.31152      7.24186        -0.009930      0.000320      0.004201
     -1.76836      5.90389      7.24990         0.005542      0.007096      0.005694
     -0.59407     -5.69768      8.22993        -0.008380     -0.008319      0.060693
      3.67926      0.90784      6.65426        -0.010486     -0.005649     -0.042933
      4.53547      3.40834      6.96996        -0.013537     -0.001175     -0.009185
     -4.62457     -1.81208      8.16745        -0.014549      0.004473      0.003537
     -1.88598     -0.24059      8.19932        -0.013367      0.002734     -0.002704
     -1.87843     -0.30035     11.36387        -0.015209      0.000961     -0.006657
     -0.68406      5.05193      6.40123        -0.010221     -0.001501      0.004888
     -0.58658      1.94560      6.49322         0.006031     -0.005024      0.000397
     -0.54679      1.96686      3.32892        -0.007377      0.005722     -0.010874
      0.72421     -1.93100      8.20388        -0.007227     -0.000499     -0.004284
      0.75658     -1.92827     11.42004        -0.009681      0.000842     -0.007663
      0.86241     -5.00374      8.29879        -0.013195     -0.002033      0.021051
      2.05128      0.25747      3.40162        -0.036313      0.011832     -0.007753
      4.91125      1.88239      6.47487        -0.009033     -0.002665     -0.008605
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.69958894 eV

  ML energy  without entropy=     -320.69958894  ML energy(sigma->0) =     -320.69958894

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.16956862 E(eV): -.32069959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1203  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84690   -13.42884   -14.71527     0.46944    -1.23626    -0.50700
  in kB     -27.57372   -26.74123   -29.30294     0.93481    -2.46180    -1.00960
  external pressure =      -27.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.87 kB
  Total+kin.   -27.574     -26.741     -29.303       0.935      -2.462      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09869      0.25546      6.51278        -0.028919     -0.001820     -0.001843
      0.40191     -4.00763      4.78473         0.042973      0.042648      0.005634
      1.42929     -3.07287      4.71730         0.169183     -0.105663     -0.008056
      1.09847     -1.98623      4.78390         0.091746     -0.004018     -0.014873
     -2.01918      3.65315      8.64574         0.041286     -0.066082      0.002626
      2.09509     -3.22336      5.58525         0.029416     -0.050469      0.003409
     -5.04643     -1.68731      9.73545        -0.005554     -0.004569      0.003748
     -4.22902     -3.35389      7.84194        -0.010740      0.003442     -0.000203
     -3.35505     -0.84592      7.87148        -0.007901      0.002142      0.001666
     -1.77989      0.13953      9.79171        -0.010611      0.008758     -0.002208
     -1.76114      1.37014      2.44573        -0.019245     -0.001814      0.017718
     -1.74170      1.14784      7.35942        -0.001806     -0.002655     -0.008389
     -0.93648      1.81233      4.90192         0.024360     -0.001701     -0.000243
     -0.81658      3.51962      6.93154        -0.008726     -0.002603      0.008705
     -0.75052     -1.32626      7.78741        -0.004669      0.002069      0.007125
     -0.53136     -1.03634     11.88354        -0.005248      0.004321     -0.007654
     -4.41472      2.10495      9.67479        -0.036560      0.154785      0.012089
      0.70420     -3.49756      7.68771        -0.013495     -0.003687      0.009150
      0.83270      5.57888      6.67515        -0.002156     -0.008070     -0.004745
      0.78824      1.14938      2.92702         0.000250      0.018811     -0.029628
      0.89559     -1.84571      9.81355         0.006426      0.005829     -0.002802
      0.88198      1.45747      6.85807         0.001905      0.009137      0.024409
      1.44739     -4.94392      9.80492         0.019190      0.002402      0.002544
      1.91597     -1.18483      7.46707        -0.003881     -0.002323     -0.005747
      1.79809     -0.36033      4.86918        -0.078144     -0.005080     -0.008489
     -2.08750      1.07719     12.21107        -0.021890     -0.000842     -0.003676
     -5.86460     -1.31152      7.24187        -0.009951      0.000325      0.004212
     -1.76835      5.90391      7.24991         0.005529      0.007095      0.005663
     -0.59409     -5.69770      8.23008        -0.008401     -0.008303      0.060689
      3.67923      0.90782      6.65415        -0.010492     -0.005650     -0.042951
      4.53543      3.40834      6.96994        -0.013545     -0.001180     -0.009195
     -4.62459     -1.81208      8.16746        -0.014577      0.004469      0.003535
     -1.88600     -0.24059      8.19931        -0.013391      0.002737     -0.002704
     -1.87845     -0.30035     11.36386        -0.015237      0.000968     -0.006664
     -0.68407      5.05193      6.40124        -0.010228     -0.001521      0.004886
     -0.58657      1.94559      6.49322         0.006023     -0.005021      0.000378
     -0.54680      1.96687      3.32890        -0.007390      0.005737     -0.010898
      0.72420     -1.93100      8.20388        -0.007239     -0.000500     -0.004279
      0.75657     -1.92827     11.42003        -0.009702      0.000839     -0.007666
      0.86239     -5.00375      8.29882        -0.013234     -0.002041      0.021068
      2.05123      0.25748      3.40161        -0.036309      0.011775     -0.007718
      4.91124      1.88239      6.47486        -0.009047     -0.002678     -0.008623
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70008869 eV

  ML energy  without entropy=     -320.70008869  ML energy(sigma->0) =     -320.70008869

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.17155840 E(eV): -.32070009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1204  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84814   -13.43153   -14.71559     0.46760    -1.23581    -0.50712
  in kB     -27.57620   -26.74659   -29.30357     0.93114    -2.46091    -1.00984
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -27.576     -26.746     -29.304       0.931      -2.461      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09865      0.25546      6.51278        -0.028903     -0.001878     -0.001912
      0.40205     -4.00749      4.78475         0.043137      0.042631      0.005634
      1.42985     -3.07322      4.71728         0.169206     -0.105620     -0.007941
      1.09969     -1.98628      4.78370         0.091622     -0.004096     -0.014782
     -2.01863      3.65227      8.64577         0.041251     -0.065956      0.002641
      2.09548     -3.22403      5.58530         0.029431     -0.050435      0.003421
     -5.04645     -1.68732      9.73546        -0.005567     -0.004609      0.003746
     -4.22905     -3.35388      7.84194        -0.010758      0.003445     -0.000243
     -3.35507     -0.84591      7.87148        -0.007919      0.002147      0.001679
     -1.77991      0.13955      9.79171        -0.010616      0.008778     -0.002210
     -1.76119      1.37014      2.44577        -0.019262     -0.001822      0.017727
     -1.74170      1.14783      7.35940        -0.001820     -0.002664     -0.008410
     -0.93642      1.81233      4.90192         0.024350     -0.001671     -0.000256
     -0.81660      3.51962      6.93157        -0.008678     -0.002614      0.008692
     -0.75053     -1.32625      7.78743        -0.004686      0.002060      0.007140
     -0.53137     -1.03633     11.88352        -0.005263      0.004322     -0.007663
     -4.41481      2.10534      9.67482        -0.036494      0.155000      0.012064
      0.70416     -3.49757      7.68773        -0.013499     -0.003687      0.009154
      0.83270      5.57886      6.67514        -0.002161     -0.008073     -0.004764
      0.78824      1.14942      2.92694         0.000248      0.018801     -0.029592
      0.89561     -1.84570      9.81354         0.006428      0.005827     -0.002800
      0.88198      1.45749      6.85813         0.001899      0.009085      0.024386
      1.44744     -4.94391      9.80493         0.019208      0.002399      0.002540
      1.91596     -1.18483      7.46706        -0.003880     -0.002314     -0.005716
      1.79789     -0.36034      4.86916        -0.077906     -0.005203     -0.008508
     -2.08755      1.07719     12.21107        -0.021921     -0.000836     -0.003689
     -5.86462     -1.31152      7.24188        -0.009973      0.000331      0.004223
     -1.76834      5.90393      7.24992         0.005515      0.007093      0.005632
     -0.59411     -5.69772      8.23023        -0.008421     -0.008288      0.060683
      3.67920      0.90781      6.65404        -0.010497     -0.005650     -0.042969
      4.53540      3.40834      6.96992        -0.013553     -0.001186     -0.009205
     -4.62461     -1.81207      8.16746        -0.014605      0.004464      0.003533
     -1.88602     -0.24058      8.19931        -0.013416      0.002741     -0.002704
     -1.87847     -0.30035     11.36385        -0.015266      0.000976     -0.006670
     -0.68409      5.05193      6.40124        -0.010236     -0.001541      0.004884
     -0.58656      1.94559      6.49322         0.006016     -0.005018      0.000359
     -0.54681      1.96687      3.32889        -0.007403      0.005751     -0.010921
      0.72419     -1.93100      8.20387        -0.007251     -0.000502     -0.004274
      0.75655     -1.92826     11.42002        -0.009723      0.000837     -0.007669
      0.86237     -5.00375      8.29885        -0.013273     -0.002049      0.021083
      2.05118      0.25750      3.40160        -0.036304      0.011717     -0.007682
      4.91123      1.88239      6.47485        -0.009060     -0.002691     -0.008640
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70058854 eV

  ML energy  without entropy=     -320.70058854  ML energy(sigma->0) =     -320.70058854

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.17354859 E(eV): -.32070059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1205  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84939   -13.43423   -14.71590     0.46575    -1.23536    -0.50724
  in kB     -27.57868   -26.75196   -29.30420     0.92747    -2.46001    -1.01009
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -27.579     -26.752     -29.304       0.927      -2.460      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09861      0.25545      6.51278        -0.028885     -0.001936     -0.001982
      0.40220     -4.00735      4.78477         0.043300      0.042612      0.005634
      1.43041     -3.07357      4.71725         0.169227     -0.105575     -0.007826
      1.10091     -1.98633      4.78350         0.091496     -0.004174     -0.014691
     -2.01808      3.65139      8.64581         0.041216     -0.065829      0.002656
      2.09587     -3.22470      5.58534         0.029445     -0.050401      0.003433
     -5.04646     -1.68734      9.73547        -0.005579     -0.004649      0.003744
     -4.22908     -3.35387      7.84194        -0.010776      0.003448     -0.000284
     -3.35509     -0.84591      7.87148        -0.007938      0.002153      0.001693
     -1.77994      0.13957      9.79170        -0.010620      0.008798     -0.002213
     -1.76124      1.37013      2.44581        -0.019279     -0.001830      0.017735
     -1.74171      1.14783      7.35938        -0.001834     -0.002673     -0.008431
     -0.93636      1.81232      4.90192         0.024341     -0.001641     -0.000269
     -0.81662      3.51961      6.93159        -0.008629     -0.002624      0.008679
     -0.75054     -1.32625      7.78745        -0.004703      0.002051      0.007155
     -0.53139     -1.03632     11.88350        -0.005277      0.004323     -0.007673
     -4.41490      2.10572      9.67485        -0.036427      0.155213      0.012038
      0.70413     -3.49758      7.68775        -0.013502     -0.003687      0.009158
      0.83269      5.57884      6.67513        -0.002166     -0.008076     -0.004783
      0.78824      1.14947      2.92687         0.000247      0.018790     -0.029556
      0.89562     -1.84569      9.81353         0.006430      0.005824     -0.002798
      0.88199      1.45752      6.85819         0.001892      0.009033      0.024362
      1.44749     -4.94391      9.80494         0.019226      0.002395      0.002536
      1.91595     -1.18484      7.46704        -0.003879     -0.002306     -0.005686
      1.79770     -0.36035      4.86914        -0.077667     -0.005326     -0.008526
     -2.08761      1.07719     12.21106        -0.021951     -0.000830     -0.003703
     -5.86465     -1.31152      7.24189        -0.009994      0.000337      0.004233
     -1.76832      5.90395      7.24994         0.005502      0.007091      0.005601
     -0.59413     -5.69774      8.23038        -0.008441     -0.008272      0.060677
      3.67918      0.90779      6.65394        -0.010502     -0.005650     -0.042986
      4.53537      3.40834      6.96989        -0.013561     -0.001191     -0.009215
     -4.62463     -1.81206      8.16747        -0.014633      0.004459      0.003531
     -1.88604     -0.24058      8.19931        -0.013440      0.002745     -0.002704
     -1.87850     -0.30034     11.36384        -0.015294      0.000984     -0.006677
     -0.68410      5.05193      6.40125        -0.010243     -0.001562      0.004881
     -0.58655      1.94558      6.49323         0.006009     -0.005016      0.000340
     -0.54682      1.96688      3.32887        -0.007416      0.005765     -0.010944
      0.72418     -1.93100      8.20386        -0.007263     -0.000504     -0.004268
      0.75654     -1.92826     11.42000        -0.009743      0.000834     -0.007671
      0.86235     -5.00375      8.29888        -0.013313     -0.002056      0.021099
      2.05113      0.25752      3.40159        -0.036298      0.011659     -0.007645
      4.91121      1.88238      6.47484        -0.009074     -0.002704     -0.008657
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70108847 eV

  ML energy  without entropy=     -320.70108847  ML energy(sigma->0) =     -320.70108847

      MLFF:  cpu time      0.0098: real time      0.0148
     LOOP+:  cpu time      0.0098: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.17553924 E(eV): -.32070109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1206  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85063   -13.43693   -14.71621     0.46392    -1.23490    -0.50737
  in kB     -27.58116   -26.75734   -29.30482     0.92381    -2.45910    -1.01034
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -27.581     -26.757     -29.305       0.924      -2.459      -1.010
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09856      0.25545      6.51278        -0.028867     -0.001994     -0.002052
      0.40234     -4.00721      4.78479         0.043464      0.042592      0.005634
      1.43097     -3.07392      4.71722         0.169245     -0.105527     -0.007710
      1.10213     -1.98639      4.78330         0.091368     -0.004252     -0.014599
     -2.01753      3.65051      8.64584         0.041180     -0.065700      0.002672
      2.09626     -3.22537      5.58539         0.029459     -0.050366      0.003445
     -5.04647     -1.68735      9.73548        -0.005592     -0.004689      0.003741
     -4.22910     -3.35386      7.84194        -0.010794      0.003450     -0.000324
     -3.35511     -0.84590      7.87149        -0.007956      0.002158      0.001706
     -1.77997      0.13959      9.79169        -0.010625      0.008818     -0.002215
     -1.76129      1.37013      2.44586        -0.019296     -0.001837      0.017743
     -1.74171      1.14782      7.35936        -0.001849     -0.002682     -0.008451
     -0.93630      1.81232      4.90192         0.024331     -0.001611     -0.000281
     -0.81665      3.51960      6.93161        -0.008580     -0.002634      0.008665
     -0.75055     -1.32624      7.78746        -0.004721      0.002041      0.007170
     -0.53140     -1.03630     11.88348        -0.005291      0.004324     -0.007683
     -4.41500      2.10611      9.67488        -0.036358      0.155425      0.012012
      0.70410     -3.49759      7.68777        -0.013506     -0.003687      0.009162
      0.83269      5.57882      6.67512        -0.002171     -0.008079     -0.004801
      0.78824      1.14952      2.92679         0.000246      0.018779     -0.029519
      0.89564     -1.84567      9.81352         0.006432      0.005822     -0.002796
      0.88199      1.45754      6.85825         0.001884      0.008980      0.024338
      1.44753     -4.94390      9.80494         0.019243      0.002392      0.002532
      1.91594     -1.18484      7.46703        -0.003879     -0.002297     -0.005655
      1.79750     -0.36037      4.86912        -0.077425     -0.005450     -0.008544
     -2.08766      1.07719     12.21105        -0.021982     -0.000824     -0.003716
     -5.86467     -1.31152      7.24190        -0.010015      0.000343      0.004244
     -1.76831      5.90396      7.24995         0.005488      0.007089      0.005569
     -0.59415     -5.69776      8.23053        -0.008461     -0.008257      0.060670
      3.67915      0.90778      6.65383        -0.010507     -0.005651     -0.043002
      4.53533      3.40833      6.96987        -0.013569     -0.001197     -0.009225
     -4.62465     -1.81206      8.16747        -0.014662      0.004455      0.003529
     -1.88605     -0.24057      8.19930        -0.013465      0.002748     -0.002704
     -1.87852     -0.30034     11.36383        -0.015322      0.000992     -0.006683
     -0.68412      5.05192      6.40126        -0.010249     -0.001582      0.004878
     -0.58654      1.94557      6.49323         0.006002     -0.005014      0.000321
     -0.54683      1.96689      3.32886        -0.007429      0.005779     -0.010968
      0.72417     -1.93100      8.20386        -0.007274     -0.000505     -0.004262
      0.75653     -1.92826     11.41999        -0.009764      0.000831     -0.007674
      0.86234     -5.00376      8.29891        -0.013352     -0.002064      0.021115
      2.05108      0.25753      3.40158        -0.036292      0.011600     -0.007608
      4.91120      1.88238      6.47482        -0.009088     -0.002717     -0.008674
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70158849 eV

  ML energy  without entropy=     -320.70158849  ML energy(sigma->0) =     -320.70158849

      MLFF:  cpu time      0.0100: real time      0.0144
     LOOP+:  cpu time      0.0100: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.17753032 E(eV): -.32070159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1207  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85188   -13.43964   -14.71652     0.46208    -1.23445    -0.50750
  in kB     -27.58365   -26.76274   -29.30543     0.92016    -2.45819    -1.01060
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.88 kB
  Total+kin.   -27.584     -26.763     -29.305       0.920      -2.458      -1.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09852      0.25545      6.51277        -0.028849     -0.002053     -0.002123
      0.40248     -4.00707      4.78481         0.043628      0.042571      0.005635
      1.43153     -3.07427      4.71720         0.169261     -0.105476     -0.007593
      1.10335     -1.98644      4.78311         0.091237     -0.004329     -0.014507
     -2.01698      3.64964      8.64588         0.041143     -0.065569      0.002687
      2.09666     -3.22604      5.58543         0.029473     -0.050330      0.003457
     -5.04649     -1.68736      9.73549        -0.005605     -0.004729      0.003739
     -4.22913     -3.35386      7.84194        -0.010811      0.003453     -0.000365
     -3.35513     -0.84590      7.87149        -0.007974      0.002163      0.001719
     -1.77999      0.13962      9.79169        -0.010630      0.008837     -0.002218
     -1.76133      1.37012      2.44590        -0.019312     -0.001845      0.017751
     -1.74172      1.14781      7.35934        -0.001863     -0.002692     -0.008472
     -0.93623      1.81231      4.90192         0.024321     -0.001582     -0.000294
     -0.81667      3.51960      6.93163        -0.008530     -0.002644      0.008651
     -0.75057     -1.32624      7.78748        -0.004738      0.002032      0.007185
     -0.53141     -1.03629     11.88347        -0.005306      0.004324     -0.007692
     -4.41509      2.10650      9.67491        -0.036288      0.155635      0.011986
      0.70406     -3.49760      7.68780        -0.013510     -0.003687      0.009166
      0.83268      5.57880      6.67510        -0.002177     -0.008082     -0.004820
      0.78825      1.14956      2.92672         0.000244      0.018767     -0.029481
      0.89566     -1.84566      9.81352         0.006434      0.005819     -0.002794
      0.88200      1.45756      6.85831         0.001876      0.008928      0.024313
      1.44758     -4.94390      9.80495         0.019260      0.002388      0.002528
      1.91593     -1.18485      7.46701        -0.003878     -0.002289     -0.005625
      1.79731     -0.36038      4.86909        -0.077181     -0.005574     -0.008562
     -2.08772      1.07719     12.21104        -0.022012     -0.000817     -0.003729
     -5.86470     -1.31151      7.24191        -0.010037      0.000348      0.004254
     -1.76830      5.90398      7.24997         0.005475      0.007086      0.005538
     -0.59418     -5.69778      8.23068        -0.008481     -0.008241      0.060661
      3.67913      0.90776      6.65372        -0.010512     -0.005651     -0.043018
      4.53530      3.40833      6.96985        -0.013577     -0.001202     -0.009235
     -4.62467     -1.81205      8.16748        -0.014690      0.004450      0.003527
     -1.88607     -0.24057      8.19930        -0.013489      0.002752     -0.002704
     -1.87854     -0.30034     11.36382        -0.015351      0.001000     -0.006689
     -0.68413      5.05192      6.40126        -0.010256     -0.001602      0.004875
     -0.58654      1.94557      6.49323         0.005996     -0.005012      0.000302
     -0.54684      1.96690      3.32884        -0.007441      0.005792     -0.010991
      0.72416     -1.93100      8.20385        -0.007286     -0.000507     -0.004256
      0.75651     -1.92826     11.41998        -0.009785      0.000829     -0.007676
      0.86232     -5.00376      8.29894        -0.013392     -0.002072      0.021130
      2.05102      0.25755      3.40157        -0.036285      0.011540     -0.007570
      4.91119      1.88237      6.47481        -0.009102     -0.002730     -0.008691
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70208857 eV

  ML energy  without entropy=     -320.70208857  ML energy(sigma->0) =     -320.70208857

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.17952178 E(eV): -.32070209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1208  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85314   -13.44235   -14.71683     0.46026    -1.23398    -0.50763
  in kB     -27.58615   -26.76814   -29.30604     0.91652    -2.45727    -1.01086
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.89 kB
  Total+kin.   -27.586     -26.768     -29.306       0.916      -2.457      -1.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09848      0.25545      6.51277        -0.028829     -0.002113     -0.002195
      0.40263     -4.00693      4.78483         0.043793      0.042549      0.005636
      1.43210     -3.07463      4.71717         0.169275     -0.105423     -0.007475
      1.10457     -1.98650      4.78291         0.091104     -0.004406     -0.014414
     -2.01643      3.64876      8.64591         0.041106     -0.065436      0.002703
      2.09705     -3.22672      5.58548         0.029487     -0.050294      0.003469
     -5.04650     -1.68737      9.73550        -0.005618     -0.004769      0.003736
     -4.22916     -3.35385      7.84194        -0.010829      0.003455     -0.000406
     -3.35515     -0.84589      7.87150        -0.007993      0.002168      0.001733
     -1.78002      0.13964      9.79168        -0.010635      0.008857     -0.002221
     -1.76138      1.37012      2.44595        -0.019329     -0.001852      0.017759
     -1.74172      1.14781      7.35932        -0.001878     -0.002701     -0.008492
     -0.93617      1.81231      4.90192         0.024310     -0.001552     -0.000307
     -0.81669      3.51959      6.93165        -0.008480     -0.002655      0.008637
     -0.75058     -1.32623      7.78750        -0.004756      0.002023      0.007200
     -0.53143     -1.03628     11.88345        -0.005320      0.004325     -0.007702
     -4.41518      2.10689      9.67494        -0.036217      0.155843      0.011959
      0.70403     -3.49761      7.68782        -0.013514     -0.003687      0.009170
      0.83268      5.57878      6.67509        -0.002182     -0.008084     -0.004839
      0.78825      1.14961      2.92665         0.000243      0.018754     -0.029442
      0.89567     -1.84564      9.81351         0.006436      0.005817     -0.002792
      0.88200      1.45758      6.85837         0.001867      0.008876      0.024288
      1.44763     -4.94389      9.80496         0.019277      0.002385      0.002524
      1.91592     -1.18485      7.46700        -0.003878     -0.002281     -0.005595
      1.79712     -0.36039      4.86907        -0.076935     -0.005698     -0.008580
     -2.08777      1.07718     12.21103        -0.022043     -0.000811     -0.003742
     -5.86472     -1.31151      7.24192        -0.010058      0.000354      0.004265
     -1.76828      5.90400      7.24998         0.005461      0.007083      0.005506
     -0.59420     -5.69780      8.23083        -0.008501     -0.008225      0.060652
      3.67910      0.90775      6.65362        -0.010516     -0.005651     -0.043034
      4.53527      3.40833      6.96983        -0.013585     -0.001207     -0.009244
     -4.62469     -1.81204      8.16748        -0.014718      0.004445      0.003525
     -1.88609     -0.24057      8.19930        -0.013513      0.002755     -0.002704
     -1.87856     -0.30034     11.36381        -0.015379      0.001008     -0.006696
     -0.68414      5.05192      6.40127        -0.010262     -0.001621      0.004871
     -0.58653      1.94556      6.49323         0.005991     -0.005010      0.000283
     -0.54685      1.96691      3.32882        -0.007454      0.005806     -0.011014
      0.72415     -1.93100      8.20385        -0.007298     -0.000508     -0.004251
      0.75650     -1.92826     11.41997        -0.009806      0.000826     -0.007679
      0.86230     -5.00376      8.29897        -0.013431     -0.002079      0.021145
      2.05097      0.25757      3.40156        -0.036278      0.011480     -0.007531
      4.91117      1.88237      6.47480        -0.009116     -0.002743     -0.008708
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70258873 eV

  ML energy  without entropy=     -320.70258873  ML energy(sigma->0) =     -320.70258873

      MLFF:  cpu time      0.0098: real time      0.0169
     LOOP+:  cpu time      0.0098: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.18151374 E(eV): -.32070259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1209  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85439   -13.44508   -14.71713     0.45843    -1.23352    -0.50777
  in kB     -27.58865   -26.77356   -29.30664     0.91289    -2.45634    -1.01113
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.89 kB
  Total+kin.   -27.589     -26.773     -29.307       0.913      -2.456      -1.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09843      0.25544      6.51277        -0.028808     -0.002173     -0.002267
      0.40277     -4.00678      4.78485         0.043959      0.042526      0.005638
      1.43266     -3.07498      4.71715         0.169286     -0.105368     -0.007356
      1.10579     -1.98656      4.78272         0.090969     -0.004483     -0.014321
     -2.01589      3.64789      8.64595         0.041069     -0.065301      0.002719
      2.09744     -3.22739      5.58553         0.029501     -0.050256      0.003481
     -5.04652     -1.68738      9.73551        -0.005631     -0.004809      0.003733
     -4.22918     -3.35384      7.84194        -0.010847      0.003458     -0.000447
     -3.35517     -0.84588      7.87150        -0.008011      0.002173      0.001746
     -1.78005      0.13966      9.79168        -0.010640      0.008877     -0.002223
     -1.76143      1.37011      2.44599        -0.019345     -0.001860      0.017766
     -1.74173      1.14780      7.35930        -0.001893     -0.002709     -0.008513
     -0.93611      1.81231      4.90192         0.024300     -0.001523     -0.000319
     -0.81671      3.51958      6.93167        -0.008430     -0.002665      0.008621
     -0.75059     -1.32623      7.78752        -0.004773      0.002014      0.007214
     -0.53144     -1.03627     11.88343        -0.005335      0.004326     -0.007712
     -4.41527      2.10727      9.67497        -0.036145      0.156050      0.011932
      0.70399     -3.49762      7.68784        -0.013517     -0.003686      0.009174
      0.83267      5.57876      6.67508        -0.002187     -0.008086     -0.004857
      0.78825      1.14966      2.92657         0.000242      0.018740     -0.029403
      0.89569     -1.84563      9.81350         0.006438      0.005814     -0.002790
      0.88201      1.45761      6.85843         0.001856      0.008824      0.024263
      1.44768     -4.94388      9.80496         0.019294      0.002381      0.002520
      1.91591     -1.18486      7.46699        -0.003877     -0.002273     -0.005564
      1.79692     -0.36041      4.86905        -0.076687     -0.005823     -0.008597
     -2.08783      1.07718     12.21102        -0.022072     -0.000805     -0.003755
     -5.86475     -1.31151      7.24193        -0.010080      0.000360      0.004275
     -1.76827      5.90402      7.24999         0.005446      0.007080      0.005475
     -0.59422     -5.69782      8.23099        -0.008521     -0.008209      0.060641
      3.67907      0.90774      6.65351        -0.010521     -0.005651     -0.043048
      4.53523      3.40832      6.96980        -0.013593     -0.001212     -0.009254
     -4.62471     -1.81204      8.16749        -0.014746      0.004440      0.003522
     -1.88611     -0.24056      8.19929        -0.013538      0.002759     -0.002703
     -1.87858     -0.30034     11.36380        -0.015407      0.001016     -0.006702
     -0.68416      5.05192      6.40128        -0.010269     -0.001641      0.004867
     -0.58652      1.94555      6.49323         0.005986     -0.005009      0.000264
     -0.54686      1.96692      3.32881        -0.007466      0.005819     -0.011037
      0.72414     -1.93100      8.20384        -0.007309     -0.000509     -0.004245
      0.75648     -1.92826     11.41996        -0.009827      0.000823     -0.007681
      0.86228     -5.00376      8.29900        -0.013471     -0.002087      0.021159
      2.05092      0.25758      3.40155        -0.036269      0.011418     -0.007491
      4.91116      1.88237      6.47479        -0.009130     -0.002756     -0.008725
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70308896 eV

  ML energy  without entropy=     -320.70308896  ML energy(sigma->0) =     -320.70308896

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.18350614 E(eV): -.32070309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1210  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85565   -13.44780   -14.71743     0.45661    -1.23305    -0.50791
  in kB     -27.59115   -26.77900   -29.30724     0.90927    -2.45541    -1.01141
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.89 kB
  Total+kin.   -27.591     -26.779     -29.307       0.909      -2.455      -1.011
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09839      0.25544      6.51276        -0.028787     -0.002233     -0.002339
      0.40292     -4.00664      4.78486         0.044124      0.042502      0.005640
      1.43323     -3.07533      4.71712         0.169295     -0.105309     -0.007236
      1.10700     -1.98662      4.78253         0.090831     -0.004560     -0.014228
     -2.01534      3.64701      8.64599         0.041031     -0.065164      0.002735
      2.09784     -3.22806      5.58557         0.029515     -0.050218      0.003493
     -5.04653     -1.68739      9.73552        -0.005645     -0.004848      0.003730
     -4.22921     -3.35383      7.84194        -0.010864      0.003460     -0.000488
     -3.35519     -0.84588      7.87151        -0.008030      0.002178      0.001759
     -1.78007      0.13968      9.79167        -0.010645      0.008896     -0.002226
     -1.76148      1.37011      2.44604        -0.019361     -0.001867      0.017773
     -1.74173      1.14779      7.35928        -0.001908     -0.002718     -0.008533
     -0.93605      1.81230      4.90192         0.024289     -0.001494     -0.000332
     -0.81673      3.51958      6.93170        -0.008379     -0.002676      0.008605
     -0.75060     -1.32622      7.78754        -0.004790      0.002005      0.007229
     -0.53145     -1.03626     11.88341        -0.005350      0.004327     -0.007721
     -4.41536      2.10767      9.67500        -0.036071      0.156254      0.011904
      0.70396     -3.49763      7.68787        -0.013521     -0.003686      0.009177
      0.83267      5.57874      6.67507        -0.002192     -0.008088     -0.004876
      0.78825      1.14970      2.92650         0.000240      0.018726     -0.029363
      0.89570     -1.84561      9.81350         0.006440      0.005812     -0.002787
      0.88201      1.45763      6.85849         0.001845      0.008771      0.024237
      1.44773     -4.94388      9.80497         0.019310      0.002377      0.002516
      1.91591     -1.18487      7.46697        -0.003877     -0.002265     -0.005534
      1.79673     -0.36042      4.86903        -0.076438     -0.005948     -0.008614
     -2.08788      1.07718     12.21101        -0.022102     -0.000798     -0.003769
     -5.86477     -1.31151      7.24194        -0.010101      0.000366      0.004286
     -1.76825      5.90404      7.25001         0.005432      0.007077      0.005443
     -0.59424     -5.69784      8.23114        -0.008541     -0.008193      0.060629
      3.67905      0.90772      6.65340        -0.010525     -0.005651     -0.043062
      4.53520      3.40832      6.96978        -0.013600     -0.001217     -0.009264
     -4.62473     -1.81203      8.16749        -0.014774      0.004435      0.003519
     -1.88613     -0.24056      8.19929        -0.013562      0.002762     -0.002703
     -1.87861     -0.30034     11.36379        -0.015435      0.001025     -0.006708
     -0.68417      5.05192      6.40128        -0.010275     -0.001661      0.004863
     -0.58651      1.94554      6.49323         0.005981     -0.005009      0.000246
     -0.54687      1.96692      3.32879        -0.007478      0.005831     -0.011060
      0.72413     -1.93100      8.20383        -0.007321     -0.000511     -0.004238
      0.75647     -1.92826     11.41995        -0.009849      0.000820     -0.007683
      0.86226     -5.00377      8.29903        -0.013510     -0.002095      0.021173
      2.05087      0.25760      3.40153        -0.036260      0.011356     -0.007451
      4.91115      1.88236      6.47477        -0.009144     -0.002769     -0.008742
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70358926 eV

  ML energy  without entropy=     -320.70358926  ML energy(sigma->0) =     -320.70358926

      MLFF:  cpu time      0.0099: real time      0.0243
     LOOP+:  cpu time      0.0099: real time      0.0243

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.18549909 E(eV): -.32070359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1211  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85691   -13.45054   -14.71772     0.45480    -1.23258    -0.50805
  in kB     -27.59366   -26.78444   -29.30783     0.90565    -2.45447    -1.01169
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -27.594     -26.784     -29.308       0.906      -2.454      -1.012
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09835      0.25544      6.51276        -0.028765     -0.002294     -0.002413
      0.40307     -4.00650      4.78488         0.044290      0.042476      0.005642
      1.43379     -3.07568      4.71710         0.169301     -0.105248     -0.007115
      1.10822     -1.98668      4.78234         0.090691     -0.004636     -0.014134
     -2.01479      3.64614      8.64602         0.040994     -0.065025      0.002750
      2.09823     -3.22873      5.58562         0.029529     -0.050180      0.003505
     -5.04654     -1.68741      9.73553        -0.005658     -0.004888      0.003727
     -4.22924     -3.35382      7.84194        -0.010882      0.003463     -0.000529
     -3.35521     -0.84587      7.87151        -0.008048      0.002183      0.001773
     -1.78010      0.13971      9.79167        -0.010650      0.008916     -0.002228
     -1.76153      1.37010      2.44608        -0.019377     -0.001874      0.017780
     -1.74174      1.14779      7.35925        -0.001923     -0.002727     -0.008554
     -0.93599      1.81230      4.90192         0.024278     -0.001465     -0.000345
     -0.81675      3.51957      6.93172        -0.008327     -0.002686      0.008589
     -0.75061     -1.32622      7.78755        -0.004808      0.001995      0.007244
     -0.53147     -1.03625     11.88339        -0.005364      0.004327     -0.007731
     -4.41545      2.10806      9.67503        -0.035996      0.156458      0.011875
      0.70393     -3.49764      7.68789        -0.013525     -0.003686      0.009181
      0.83266      5.57872      6.67506        -0.002198     -0.008090     -0.004894
      0.78825      1.14975      2.92643         0.000239      0.018711     -0.029322
      0.89572     -1.84560      9.81349         0.006441      0.005809     -0.002785
      0.88202      1.45765      6.85856         0.001834      0.008719      0.024211
      1.44777     -4.94387      9.80497         0.019326      0.002373      0.002512
      1.91590     -1.18487      7.46696        -0.003876     -0.002258     -0.005504
      1.79654     -0.36044      4.86901        -0.076186     -0.006073     -0.008631
     -2.08794      1.07718     12.21100        -0.022132     -0.000792     -0.003782
     -5.86480     -1.31151      7.24195        -0.010122      0.000371      0.004296
     -1.76824      5.90405      7.25002         0.005418      0.007073      0.005411
     -0.59426     -5.69787      8.23129        -0.008561     -0.008177      0.060617
      3.67902      0.90771      6.65329        -0.010529     -0.005651     -0.043076
      4.53516      3.40832      6.96976        -0.013608     -0.001223     -0.009274
     -4.62475     -1.81202      8.16750        -0.014802      0.004429      0.003517
     -1.88615     -0.24056      8.19928        -0.013586      0.002765     -0.002703
     -1.87863     -0.30034     11.36378        -0.015463      0.001034     -0.006714
     -0.68419      5.05191      6.40129        -0.010281     -0.001680      0.004858
     -0.58650      1.94554      6.49323         0.005976     -0.005008      0.000227
     -0.54688      1.96693      3.32878        -0.007490      0.005844     -0.011083
      0.72412     -1.93100      8.20383        -0.007332     -0.000512     -0.004232
      0.75646     -1.92826     11.41994        -0.009870      0.000818     -0.007685
      0.86224     -5.00377      8.29906        -0.013550     -0.002102      0.021187
      2.05082      0.25761      3.40152        -0.036250      0.011293     -0.007410
      4.91113      1.88236      6.47476        -0.009158     -0.002782     -0.008758
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70408964 eV

  ML energy  without entropy=     -320.70408964  ML energy(sigma->0) =     -320.70408964

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.18749251 E(eV): -.32070409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1212  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85817   -13.45328   -14.71802     0.45299    -1.23211    -0.50819
  in kB     -27.59617   -26.78990   -29.30840     0.90204    -2.45353    -1.01197
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -27.596     -26.790     -29.308       0.902      -2.454      -1.012
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09831      0.25543      6.51276        -0.028742     -0.002355     -0.002486
      0.40321     -4.00636      4.78490         0.044457      0.042450      0.005645
      1.43436     -3.07603      4.71707         0.169305     -0.105184     -0.006993
      1.10944     -1.98674      4.78215         0.090548     -0.004713     -0.014039
     -2.01424      3.64526      8.64606         0.040955     -0.064884      0.002766
      2.09863     -3.22941      5.58567         0.029542     -0.050140      0.003517
     -5.04656     -1.68742      9.73554        -0.005671     -0.004927      0.003724
     -4.22927     -3.35381      7.84194        -0.010899      0.003465     -0.000570
     -3.35523     -0.84587      7.87151        -0.008066      0.002188      0.001786
     -1.78013      0.13973      9.79166        -0.010654      0.008935     -0.002231
     -1.76158      1.37010      2.44613        -0.019393     -0.001880      0.017787
     -1.74174      1.14778      7.35923        -0.001938     -0.002736     -0.008574
     -0.93593      1.81230      4.90192         0.024267     -0.001437     -0.000358
     -0.81677      3.51956      6.93174        -0.008275     -0.002697      0.008572
     -0.75062     -1.32621      7.78757        -0.004825      0.001986      0.007258
     -0.53148     -1.03624     11.88337        -0.005379      0.004328     -0.007740
     -4.41554      2.10845      9.67506        -0.035920      0.156659      0.011847
      0.70389     -3.49765      7.68791        -0.013528     -0.003685      0.009184
      0.83266      5.57870      6.67504        -0.002203     -0.008092     -0.004913
      0.78825      1.14980      2.92635         0.000237      0.018695     -0.029281
      0.89574     -1.84558      9.81348         0.006443      0.005806     -0.002783
      0.88202      1.45767      6.85862         0.001822      0.008666      0.024185
      1.44782     -4.94387      9.80498         0.019342      0.002370      0.002508
      1.91589     -1.18488      7.46694        -0.003876     -0.002250     -0.005474
      1.79635     -0.36045      4.86899        -0.075932     -0.006199     -0.008647
     -2.08799      1.07718     12.21099        -0.022161     -0.000785     -0.003795
     -5.86482     -1.31151      7.24196        -0.010144      0.000377      0.004307
     -1.76823      5.90407      7.25004         0.005403      0.007069      0.005379
     -0.59428     -5.69789      8.23144        -0.008580     -0.008161      0.060603
      3.67899      0.90769      6.65318        -0.010533     -0.005651     -0.043089
      4.53513      3.40831      6.96973        -0.013616     -0.001228     -0.009284
     -4.62477     -1.81202      8.16750        -0.014831      0.004424      0.003514
     -1.88617     -0.24055      8.19928        -0.013610      0.002769     -0.002703
     -1.87865     -0.30033     11.36377        -0.015491      0.001042     -0.006721
     -0.68420      5.05191      6.40130        -0.010286     -0.001700      0.004853
     -0.58649      1.94553      6.49323         0.005971     -0.005008      0.000208
     -0.54689      1.96694      3.32876        -0.007502      0.005856     -0.011106
      0.72411     -1.93100      8.20382        -0.007344     -0.000514     -0.004226
      0.75644     -1.92825     11.41993        -0.009891      0.000815     -0.007687
      0.86222     -5.00377      8.29909        -0.013590     -0.002110      0.021201
      2.05077      0.25763      3.40151        -0.036240      0.011230     -0.007368
      4.91112      1.88235      6.47475        -0.009172     -0.002794     -0.008775
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70459008 eV

  ML energy  without entropy=     -320.70459008  ML energy(sigma->0) =     -320.70459008

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.18948652 E(eV): -.32070459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1213  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85944   -13.45603   -14.71830     0.45118    -1.23163    -0.50834
  in kB     -27.59869   -26.79537   -29.30897     0.89844    -2.45258    -1.01227
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -27.599     -26.795     -29.309       0.898      -2.453      -1.012
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09826      0.25543      6.51275        -0.028718     -0.002417     -0.002561
      0.40336     -4.00622      4.78492         0.044624      0.042422      0.005648
      1.43493     -3.07639      4.71705         0.169306     -0.105118     -0.006870
      1.11066     -1.98680      4.78196         0.090404     -0.004790     -0.013944
     -2.01369      3.64439      8.64610         0.040917     -0.064741      0.002782
      2.09903     -3.23008      5.58571         0.029556     -0.050099      0.003529
     -5.04657     -1.68743      9.73555        -0.005684     -0.004966      0.003721
     -4.22929     -3.35380      7.84193        -0.010917      0.003467     -0.000611
     -3.35525     -0.84586      7.87152        -0.008085      0.002193      0.001799
     -1.78015      0.13975      9.79166        -0.010659      0.008955     -0.002234
     -1.76162      1.37009      2.44617        -0.019409     -0.001887      0.017793
     -1.74175      1.14777      7.35921        -0.001953     -0.002745     -0.008595
     -0.93587      1.81229      4.90191         0.024256     -0.001409     -0.000371
     -0.81679      3.51956      6.93176        -0.008222     -0.002708      0.008555
     -0.75064     -1.32621      7.78759        -0.004842      0.001977      0.007273
     -0.53149     -1.03623     11.88335        -0.005394      0.004329     -0.007750
     -4.41563      2.10884      9.67509        -0.035843      0.156859      0.011818
      0.70386     -3.49766      7.68794        -0.013532     -0.003685      0.009188
      0.83265      5.57868      6.67503        -0.002208     -0.008093     -0.004931
      0.78825      1.14985      2.92628         0.000235      0.018679     -0.029239
      0.89575     -1.84557      9.81348         0.006444      0.005803     -0.002780
      0.88203      1.45769      6.85868         0.001810      0.008613      0.024158
      1.44787     -4.94386      9.80499         0.019357      0.002366      0.002504
      1.91588     -1.18488      7.46693        -0.003876     -0.002243     -0.005444
      1.79615     -0.36047      4.86897        -0.075677     -0.006324     -0.008663
     -2.08805      1.07717     12.21098        -0.022190     -0.000778     -0.003808
     -5.86485     -1.31151      7.24197        -0.010165      0.000383      0.004317
     -1.76821      5.90409      7.25005         0.005389      0.007064      0.005347
     -0.59430     -5.69791      8.23159        -0.008600     -0.008145      0.060588
      3.67897      0.90768      6.65308        -0.010537     -0.005651     -0.043101
      4.53509      3.40831      6.96971        -0.013623     -0.001233     -0.009294
     -4.62480     -1.81201      8.16751        -0.014859      0.004419      0.003511
     -1.88619     -0.24055      8.19928        -0.013634      0.002772     -0.002703
     -1.87867     -0.30033     11.36376        -0.015519      0.001051     -0.006727
     -0.68422      5.05191      6.40131        -0.010292     -0.001719      0.004848
     -0.58649      1.94552      6.49323         0.005967     -0.005008      0.000189
     -0.54690      1.96695      3.32875        -0.007513      0.005868     -0.011129
      0.72410     -1.93100      8.20382        -0.007356     -0.000515     -0.004219
      0.75643     -1.92825     11.41992        -0.009913      0.000812     -0.007689
      0.86220     -5.00378      8.29912        -0.013629     -0.002118      0.021215
      2.05071      0.25765      3.40150        -0.036228      0.011165     -0.007326
      4.91111      1.88235      6.47474        -0.009186     -0.002807     -0.008792
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70509059 eV

  ML energy  without entropy=     -320.70509059  ML energy(sigma->0) =     -320.70509059

      MLFF:  cpu time      0.0098: real time      0.0324
     LOOP+:  cpu time      0.0098: real time      0.0324

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.19148105 E(eV): -.32070509E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1214  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86070   -13.45878   -14.71858     0.44938    -1.23115    -0.50849
  in kB     -27.60121   -26.80085   -29.30954     0.89485    -2.45162    -1.01256
  external pressure =      -27.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.90 kB
  Total+kin.   -27.601     -26.801     -29.310       0.895      -2.452      -1.013
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09822      0.25543      6.51275        -0.028694     -0.002479     -0.002636
      0.40351     -4.00607      4.78494         0.044791      0.042394      0.005651
      1.43550     -3.07674      4.71703         0.169305     -0.105049     -0.006746
      1.11187     -1.98687      4.78177         0.090257     -0.004866     -0.013848
     -2.01313      3.64352      8.64613         0.040878     -0.064596      0.002798
      2.09942     -3.23075      5.58576         0.029569     -0.050058      0.003541
     -5.04659     -1.68744      9.73555        -0.005698     -0.005005      0.003717
     -4.22932     -3.35379      7.84193        -0.010934      0.003469     -0.000652
     -3.35527     -0.84586      7.87152        -0.008103      0.002198      0.001813
     -1.78018      0.13977      9.79165        -0.010664      0.008974     -0.002236
     -1.76167      1.37009      2.44622        -0.019425     -0.001893      0.017799
     -1.74175      1.14777      7.35919        -0.001969     -0.002754     -0.008615
     -0.93581      1.81229      4.90191         0.024245     -0.001381     -0.000383
     -0.81682      3.51955      6.93178        -0.008169     -0.002718      0.008537
     -0.75065     -1.32620      7.78761        -0.004860      0.001968      0.007287
     -0.53151     -1.03622     11.88333        -0.005409      0.004330     -0.007759
     -4.41572      2.10924      9.67512        -0.035764      0.157057      0.011788
      0.70382     -3.49767      7.68796        -0.013536     -0.003685      0.009191
      0.83264      5.57866      6.67502        -0.002213     -0.008094     -0.004950
      0.78825      1.14989      2.92620         0.000234      0.018662     -0.029197
      0.89577     -1.84555      9.81347         0.006446      0.005801     -0.002778
      0.88203      1.45772      6.85874         0.001798      0.008559      0.024130
      1.44792     -4.94385      9.80499         0.019372      0.002362      0.002499
      1.91587     -1.18489      7.46692        -0.003875     -0.002236     -0.005414
      1.79596     -0.36048      4.86894        -0.075419     -0.006450     -0.008679
     -2.08811      1.07717     12.21097        -0.022219     -0.000771     -0.003821
     -5.86488     -1.31151      7.24198        -0.010187      0.000389      0.004328
     -1.76820      5.90411      7.25006         0.005374      0.007060      0.005314
     -0.59432     -5.69793      8.23175        -0.008619     -0.008129      0.060572
      3.67894      0.90767      6.65297        -0.010540     -0.005650     -0.043112
      4.53506      3.40831      6.96969        -0.013631     -0.001238     -0.009303
     -4.62482     -1.81201      8.16751        -0.014887      0.004413      0.003508
     -1.88621     -0.24054      8.19927        -0.013658      0.002775     -0.002703
     -1.87869     -0.30033     11.36375        -0.015547      0.001061     -0.006733
     -0.68423      5.05191      6.40131        -0.010297     -0.001738      0.004842
     -0.58648      1.94552      6.49323         0.005962     -0.005009      0.000170
     -0.54691      1.96696      3.32873        -0.007525      0.005880     -0.011151
      0.72409     -1.93100      8.20381        -0.007367     -0.000516     -0.004212
      0.75641     -1.92825     11.41991        -0.009934      0.000809     -0.007690
      0.86218     -5.00378      8.29915        -0.013669     -0.002125      0.021228
      2.05066      0.25766      3.40149        -0.036216      0.011100     -0.007283
      4.91110      1.88235      6.47472        -0.009200     -0.002820     -0.008809
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70559116 eV

  ML energy  without entropy=     -320.70559116  ML energy(sigma->0) =     -320.70559116

      MLFF:  cpu time      0.0114: real time      0.0121
     LOOP+:  cpu time      0.0114: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.19347618 E(eV): -.32070559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1215  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86197   -13.46153   -14.71886     0.44758    -1.23067    -0.50864
  in kB     -27.60374   -26.80634   -29.31009     0.89127    -2.45066    -1.01287
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -27.604     -26.806     -29.310       0.891      -2.451      -1.013
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09818      0.25542      6.51275        -0.028668     -0.002542     -0.002711
      0.40366     -4.00593      4.78496         0.044958      0.042364      0.005655
      1.43607     -3.07709      4.71700         0.169301     -0.104978     -0.006620
      1.11309     -1.98693      4.78158         0.090108     -0.004942     -0.013752
     -2.01258      3.64265      8.64617         0.040838     -0.064449      0.002814
      2.09982     -3.23143      5.58581         0.029583     -0.050015      0.003553
     -5.04660     -1.68746      9.73556        -0.005711     -0.005044      0.003714
     -4.22935     -3.35379      7.84193        -0.010952      0.003471     -0.000693
     -3.35529     -0.84585      7.87153        -0.008122      0.002203      0.001826
     -1.78021      0.13980      9.79164        -0.010669      0.008994     -0.002239
     -1.76172      1.37008      2.44626        -0.019441     -0.001899      0.017804
     -1.74176      1.14776      7.35917        -0.001984     -0.002762     -0.008635
     -0.93575      1.81228      4.90191         0.024233     -0.001353     -0.000396
     -0.81684      3.51954      6.93180        -0.008116     -0.002729      0.008518
     -0.75066     -1.32620      7.78763        -0.004877      0.001959      0.007302
     -0.53152     -1.03621     11.88331        -0.005423      0.004331     -0.007769
     -4.41581      2.10964      9.67515        -0.035684      0.157253      0.011758
      0.70379     -3.49768      7.68798        -0.013539     -0.003684      0.009194
      0.83264      5.57864      6.67501        -0.002219     -0.008095     -0.004968
      0.78825      1.14994      2.92613         0.000232      0.018644     -0.029153
      0.89579     -1.84554      9.81346         0.006447      0.005798     -0.002776
      0.88203      1.45774      6.85880         0.001786      0.008505      0.024103
      1.44797     -4.94385      9.80500         0.019387      0.002358      0.002495
      1.91586     -1.18489      7.46690        -0.003875     -0.002229     -0.005385
      1.79577     -0.36050      4.86892        -0.075160     -0.006576     -0.008694
     -2.08816      1.07717     12.21096        -0.022248     -0.000764     -0.003835
     -5.86490     -1.31151      7.24199        -0.010208      0.000394      0.004338
     -1.76819      5.90412      7.25008         0.005359      0.007055      0.005282
     -0.59435     -5.69795      8.23190        -0.008639     -0.008112      0.060555
      3.67891      0.90765      6.65286        -0.010544     -0.005650     -0.043123
      4.53503      3.40831      6.96966        -0.013639     -0.001243     -0.009313
     -4.62484     -1.81200      8.16752        -0.014915      0.004408      0.003504
     -1.88623     -0.24054      8.19927        -0.013682      0.002778     -0.002703
     -1.87872     -0.30033     11.36374        -0.015575      0.001070     -0.006739
     -0.68425      5.05190      6.40132        -0.010303     -0.001758      0.004836
     -0.58647      1.94551      6.49323         0.005958     -0.005010      0.000151
     -0.54692      1.96697      3.32871        -0.007536      0.005891     -0.011174
      0.72408     -1.93100      8.20380        -0.007379     -0.000518     -0.004206
      0.75640     -1.92825     11.41990        -0.009956      0.000806     -0.007692
      0.86216     -5.00378      8.29918        -0.013709     -0.002133      0.021241
      2.05061      0.25768      3.40148        -0.036203      0.011034     -0.007240
      4.91108      1.88234      6.47471        -0.009214     -0.002832     -0.008826
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70609179 eV

  ML energy  without entropy=     -320.70609179  ML energy(sigma->0) =     -320.70609179

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.19547186 E(eV): -.32070609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1216  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86325   -13.46430   -14.71913     0.44578    -1.23018    -0.50880
  in kB     -27.60628   -26.81184   -29.31063     0.88770    -2.44969    -1.01318
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -27.606     -26.812     -29.311       0.888      -2.450      -1.013
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09813      0.25542      6.51274        -0.028642     -0.002604     -0.002787
      0.40381     -4.00579      4.78498         0.045126      0.042333      0.005658
      1.43664     -3.07745      4.71698         0.169294     -0.104903     -0.006494
      1.11431     -1.98700      4.78139         0.089957     -0.005018     -0.013655
     -2.01203      3.64178      8.64621         0.040799     -0.064300      0.002830
      2.10022     -3.23210      5.58586         0.029596     -0.049972      0.003565
     -5.04662     -1.68747      9.73557        -0.005725     -0.005082      0.003710
     -4.22938     -3.35378      7.84193        -0.010969      0.003473     -0.000735
     -3.35531     -0.84585      7.87153        -0.008140      0.002208      0.001839
     -1.78023      0.13982      9.79164        -0.010673      0.009013     -0.002242
     -1.76177      1.37008      2.44631        -0.019457     -0.001905      0.017810
     -1.74176      1.14775      7.35915        -0.002000     -0.002771     -0.008655
     -0.93568      1.81228      4.90191         0.024221     -0.001325     -0.000409
     -0.81686      3.51954      6.93183        -0.008062     -0.002739      0.008499
     -0.75067     -1.32619      7.78765        -0.004895      0.001949      0.007316
     -0.53154     -1.03620     11.88329        -0.005438      0.004331     -0.007778
     -4.41590      2.11003      9.67518        -0.035602      0.157447      0.011728
      0.70376     -3.49768      7.68801        -0.013543     -0.003683      0.009197
      0.83263      5.57862      6.67499        -0.002224     -0.008095     -0.004986
      0.78825      1.14999      2.92606         0.000230      0.018626     -0.029109
      0.89580     -1.84552      9.81345         0.006448      0.005795     -0.002773
      0.88204      1.45776      6.85886         0.001773      0.008451      0.024074
      1.44802     -4.94384      9.80501         0.019402      0.002354      0.002490
      1.91585     -1.18490      7.46689        -0.003874     -0.002222     -0.005355
      1.79558     -0.36052      4.86890        -0.074899     -0.006702     -0.008708
     -2.08822      1.07717     12.21095        -0.022276     -0.000757     -0.003848
     -5.86493     -1.31151      7.24201        -0.010230      0.000400      0.004348
     -1.76817      5.90414      7.25009         0.005343      0.007049      0.005249
     -0.59437     -5.69797      8.23205        -0.008658     -0.008096      0.060537
      3.67889      0.90764      6.65275        -0.010547     -0.005650     -0.043134
      4.53499      3.40830      6.96964        -0.013646     -0.001248     -0.009323
     -4.62486     -1.81199      8.16752        -0.014943      0.004402      0.003501
     -1.88625     -0.24054      8.19926        -0.013706      0.002782     -0.002703
     -1.87874     -0.30033     11.36373        -0.015603      0.001079     -0.006745
     -0.68426      5.05190      6.40133        -0.010308     -0.001777      0.004829
     -0.58646      1.94550      6.49323         0.005953     -0.005010      0.000132
     -0.54693      1.96697      3.32870        -0.007547      0.005902     -0.011196
      0.72406     -1.93101      8.20380        -0.007390     -0.000519     -0.004199
      0.75639     -1.92825     11.41988        -0.009977      0.000804     -0.007693
      0.86214     -5.00379      8.29921        -0.013749     -0.002141      0.021253
      2.05056      0.25770      3.40147        -0.036189      0.010968     -0.007195
      4.91107      1.88234      6.47470        -0.009229     -0.002845     -0.008842
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70659248 eV

  ML energy  without entropy=     -320.70659248  ML energy(sigma->0) =     -320.70659248

      MLFF:  cpu time      0.0098: real time      0.0201
     LOOP+:  cpu time      0.0098: real time      0.0201

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.19746818 E(eV): -.32070659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1217  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86452   -13.46707   -14.71941     0.44399    -1.22968    -0.50896
  in kB     -27.60881   -26.81736   -29.31117     0.88414    -2.44870    -1.01350
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.91 kB
  Total+kin.   -27.609     -26.817     -29.311       0.884      -2.449      -1.014
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09809      0.25541      6.51274        -0.028616     -0.002667     -0.002864
      0.40397     -4.00564      4.78500         0.045294      0.042301      0.005663
      1.43721     -3.07780      4.71696         0.169285     -0.104827     -0.006366
      1.11553     -1.98706      4.78121         0.089802     -0.005093     -0.013558
     -2.01148      3.64091      8.64625         0.040758     -0.064150      0.002846
      2.10062     -3.23278      5.58590         0.029609     -0.049928      0.003576
     -5.04663     -1.68748      9.73558        -0.005738     -0.005121      0.003706
     -4.22940     -3.35377      7.84193        -0.010986      0.003475     -0.000776
     -3.35533     -0.84584      7.87154        -0.008158      0.002213      0.001852
     -1.78026      0.13984      9.79163        -0.010678      0.009033     -0.002244
     -1.76182      1.37007      2.44635        -0.019471     -0.001912      0.017816
     -1.74177      1.14774      7.35912        -0.002016     -0.002780     -0.008676
     -0.93562      1.81228      4.90191         0.024209     -0.001298     -0.000422
     -0.81688      3.51953      6.93185        -0.008008     -0.002750      0.008479
     -0.75069     -1.32619      7.78766        -0.004912      0.001940      0.007330
     -0.53155     -1.03618     11.88327        -0.005453      0.004332     -0.007788
     -4.41599      2.11043      9.67521        -0.035520      0.157640      0.011697
      0.70372     -3.49769      7.68803        -0.013546     -0.003683      0.009200
      0.83263      5.57859      6.67498        -0.002230     -0.008096     -0.005005
      0.78825      1.15003      2.92598         0.000228      0.018607     -0.029064
      0.89582     -1.84551      9.81345         0.006449      0.005792     -0.002771
      0.88204      1.45778      6.85892         0.001761      0.008396      0.024045
      1.44807     -4.94384      9.80501         0.019416      0.002350      0.002486
      1.91584     -1.18491      7.46688        -0.003874     -0.002215     -0.005325
      1.79539     -0.36053      4.86888        -0.074635     -0.006828     -0.008723
     -2.08827      1.07717     12.21094        -0.022305     -0.000750     -0.003861
     -5.86495     -1.31151      7.24202        -0.010251      0.000406      0.004358
     -1.76816      5.90416      7.25010         0.005328      0.007044      0.005217
     -0.59439     -5.69799      8.23221        -0.008678     -0.008079      0.060518
      3.67886      0.90762      6.65264        -0.010550     -0.005649     -0.043143
      4.53496      3.40830      6.96962        -0.013654     -0.001253     -0.009332
     -4.62488     -1.81199      8.16753        -0.014971      0.004397      0.003497
     -1.88627     -0.24053      8.19926        -0.013730      0.002785     -0.002703
     -1.87876     -0.30033     11.36372        -0.015631      0.001089     -0.006751
     -0.68428      5.05190      6.40133        -0.010312     -0.001796      0.004823
     -0.58645      1.94549      6.49323         0.005949     -0.005012      0.000112
     -0.54695      1.96698      3.32868        -0.007558      0.005913     -0.011218
      0.72405     -1.93101      8.20379        -0.007402     -0.000520     -0.004192
      0.75637     -1.92825     11.41987        -0.009999      0.000801     -0.007695
      0.86212     -5.00379      8.29924        -0.013789     -0.002148      0.021266
      2.05050      0.25771      3.40146        -0.036175      0.010900     -0.007151
      4.91106      1.88233      6.47469        -0.009243     -0.002857     -0.008859
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70709322 eV

  ML energy  without entropy=     -320.70709322  ML energy(sigma->0) =     -320.70709322

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.19946508 E(eV): -.32070709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1218  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86579   -13.46985   -14.71967     0.44221    -1.22919    -0.50912
  in kB     -27.61135   -26.82289   -29.31170     0.88058    -2.44772    -1.01382
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.92 kB
  Total+kin.   -27.611     -26.823     -29.312       0.881      -2.448      -1.014
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09805      0.25541      6.51273        -0.028588     -0.002731     -0.002941
      0.40412     -4.00550      4.78502         0.045462      0.042268      0.005667
      1.43778     -3.07816      4.71694         0.169273     -0.104748     -0.006236
      1.11674     -1.98713      4.78102         0.089647     -0.005169     -0.013460
     -2.01093      3.64004      8.64629         0.040718     -0.063997      0.002862
      2.10102     -3.23346      5.58595         0.029622     -0.049883      0.003588
     -5.04664     -1.68749      9.73559        -0.005752     -0.005159      0.003702
     -4.22943     -3.35376      7.84193        -0.011003      0.003476     -0.000818
     -3.35535     -0.84584      7.87154        -0.008177      0.002218      0.001866
     -1.78029      0.13986      9.79163        -0.010683      0.009052     -0.002247
     -1.76187      1.37007      2.44640        -0.019487     -0.001917      0.017820
     -1.74177      1.14774      7.35910        -0.002032     -0.002789     -0.008696
     -0.93556      1.81227      4.90191         0.024196     -0.001271     -0.000435
     -0.81690      3.51952      6.93187        -0.007953     -0.002761      0.008459
     -0.75070     -1.32618      7.78768        -0.004929      0.001931      0.007345
     -0.53156     -1.03617     11.88325        -0.005468      0.004333     -0.007797
     -4.41608      2.11083      9.67524        -0.035435      0.157830      0.011665
      0.70369     -3.49770      7.68805        -0.013550     -0.003682      0.009203
      0.83262      5.57857      6.67497        -0.002235     -0.008096     -0.005023
      0.78825      1.15008      2.92591         0.000227      0.018587     -0.029019
      0.89583     -1.84550      9.81344         0.006450      0.005789     -0.002768
      0.88205      1.45780      6.85898         0.001749      0.008340      0.024016
      1.44812     -4.94383      9.80502         0.019430      0.002346      0.002481
      1.91583     -1.18491      7.46686        -0.003874     -0.002209     -0.005296
      1.79520     -0.36055      4.86886        -0.074370     -0.006955     -0.008737
     -2.08833      1.07716     12.21093        -0.022333     -0.000743     -0.003874
     -5.86498     -1.31150      7.24203        -0.010273      0.000411      0.004369
     -1.76815      5.90418      7.25012         0.005313      0.007038      0.005184
     -0.59441     -5.69801      8.23236        -0.008697     -0.008063      0.060498
      3.67883      0.90761      6.65253        -0.010553     -0.005649     -0.043152
      4.53492      3.40830      6.96959        -0.013661     -0.001257     -0.009342
     -4.62490     -1.81198      8.16753        -0.014999      0.004391      0.003493
     -1.88629     -0.24053      8.19926        -0.013754      0.002788     -0.002703
     -1.87878     -0.30032     11.36371        -0.015658      0.001099     -0.006757
     -0.68429      5.05190      6.40134        -0.010317     -0.001815      0.004816
     -0.58644      1.94549      6.49323         0.005944     -0.005013      0.000093
     -0.54696      1.96699      3.32867        -0.007568      0.005923     -0.011240
      0.72404     -1.93101      8.20379        -0.007414     -0.000521     -0.004184
      0.75636     -1.92825     11.41986        -0.010021      0.000798     -0.007696
      0.86210     -5.00379      8.29927        -0.013829     -0.002156      0.021278
      2.05045      0.25773      3.40145        -0.036160      0.010832     -0.007105
      4.91104      1.88233      6.47467        -0.009257     -0.002869     -0.008875
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70759401 eV

  ML energy  without entropy=     -320.70759401  ML energy(sigma->0) =     -320.70759401

      MLFF:  cpu time      0.0098: real time      0.0172
     LOOP+:  cpu time      0.0098: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.20146263 E(eV): -.32070759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1219  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86707   -13.47263   -14.71993     0.44042    -1.22869    -0.50928
  in kB     -27.61389   -26.82842   -29.31222     0.87703    -2.44672    -1.01415
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.92 kB
  Total+kin.   -27.614     -26.828     -29.312       0.877      -2.447      -1.014
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09800      0.25541      6.51273        -0.028560     -0.002795     -0.003018
      0.40427     -4.00536      4.78504         0.045631      0.042234      0.005672
      1.43835     -3.07851      4.71692         0.169258     -0.104666     -0.006106
      1.11796     -1.98720      4.78084         0.089489     -0.005244     -0.013361
     -2.01038      3.63917      8.64632         0.040677     -0.063842      0.002878
      2.10142     -3.23413      5.58600         0.029634     -0.049837      0.003600
     -5.04666     -1.68751      9.73560        -0.005766     -0.005197      0.003698
     -4.22946     -3.35375      7.84192        -0.011021      0.003478     -0.000860
     -3.35537     -0.84583      7.87155        -0.008195      0.002223      0.001879
     -1.78032      0.13989      9.79162        -0.010688      0.009071     -0.002250
     -1.76192      1.37006      2.44644        -0.019502     -0.001923      0.017825
     -1.74178      1.14773      7.35908        -0.002048     -0.002797     -0.008716
     -0.93550      1.81227      4.90191         0.024184     -0.001244     -0.000448
     -0.81692      3.51952      6.93189        -0.007897     -0.002771      0.008438
     -0.75071     -1.32618      7.78770        -0.004947      0.001922      0.007359
     -0.53158     -1.03616     11.88323        -0.005483      0.004334     -0.007807
     -4.41617      2.11123      9.67527        -0.035350      0.158019      0.011634
      0.70365     -3.49771      7.68808        -0.013553     -0.003682      0.009206
      0.83262      5.57855      6.67496        -0.002241     -0.008096     -0.005041
      0.78825      1.15013      2.92584         0.000225      0.018567     -0.028973
      0.89585     -1.84548      9.81343         0.006451      0.005786     -0.002765
      0.88205      1.45782      6.85904         0.001736      0.008284      0.023986
      1.44817     -4.94382      9.80502         0.019444      0.002342      0.002476
      1.91582     -1.18492      7.46685        -0.003874     -0.002203     -0.005266
      1.79501     -0.36057      4.86883        -0.074103     -0.007081     -0.008750
     -2.08839      1.07716     12.21092        -0.022361     -0.000736     -0.003887
     -5.86500     -1.31150      7.24204        -0.010294      0.000417      0.004379
     -1.76813      5.90420      7.25013         0.005297      0.007032      0.005151
     -0.59443     -5.69803      8.23251        -0.008716     -0.008046      0.060477
      3.67881      0.90759      6.65242        -0.010556     -0.005648     -0.043160
      4.53489      3.40829      6.96957        -0.013669     -0.001262     -0.009352
     -4.62492     -1.81197      8.16754        -0.015027      0.004385      0.003490
     -1.88631     -0.24052      8.19925        -0.013777      0.002791     -0.002704
     -1.87881     -0.30032     11.36370        -0.015686      0.001108     -0.006763
     -0.68431      5.05189      6.40135        -0.010321     -0.001834      0.004808
     -0.58643      1.94548      6.49323         0.005940     -0.005015      0.000074
     -0.54697      1.96700      3.32865        -0.007579      0.005933     -0.011262
      0.72403     -1.93101      8.20378        -0.007425     -0.000522     -0.004177
      0.75634     -1.92825     11.41985        -0.010043      0.000795     -0.007697
      0.86208     -5.00379      8.29930        -0.013869     -0.002164      0.021289
      2.05040      0.25774      3.40144        -0.036144      0.010763     -0.007059
      4.91103      1.88233      6.47466        -0.009271     -0.002881     -0.008892
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70809483 eV

  ML energy  without entropy=     -320.70809483  ML energy(sigma->0) =     -320.70809483

      MLFF:  cpu time      0.0099: real time      0.0145
     LOOP+:  cpu time      0.0099: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.20346079 E(eV): -.32070809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1220  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86834   -13.47541   -14.72018     0.43865    -1.22818    -0.50945
  in kB     -27.61643   -26.83397   -29.31272     0.87349    -2.44572    -1.01449
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.92 kB
  Total+kin.   -27.616     -26.834     -29.313       0.873      -2.446      -1.014
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09796      0.25540      6.51272        -0.028531     -0.002859     -0.003096
      0.40443     -4.00521      4.78505         0.045799      0.042199      0.005677
      1.43893     -3.07887      4.71689         0.169241     -0.104581     -0.005975
      1.11918     -1.98727      4.78066         0.089329     -0.005319     -0.013262
     -2.00982      3.63830      8.64636         0.040635     -0.063686      0.002894
      2.10182     -3.23481      5.58605         0.029647     -0.049790      0.003612
     -5.04667     -1.68752      9.73561        -0.005780     -0.005235      0.003693
     -4.22949     -3.35374      7.84192        -0.011038      0.003480     -0.000901
     -3.35539     -0.84582      7.87155        -0.008213      0.002228      0.001892
     -1.78034      0.13991      9.79162        -0.010692      0.009091     -0.002252
     -1.76197      1.37006      2.44649        -0.019517     -0.001928      0.017829
     -1.74178      1.14772      7.35906        -0.002064     -0.002806     -0.008736
     -0.93544      1.81227      4.90191         0.024171     -0.001217     -0.000462
     -0.81694      3.51951      6.93191        -0.007842     -0.002782      0.008417
     -0.75072     -1.32617      7.78772        -0.004964      0.001912      0.007373
     -0.53159     -1.03615     11.88321        -0.005498      0.004335     -0.007816
     -4.41626      2.11163      9.67530        -0.035263      0.158206      0.011602
      0.70362     -3.49772      7.68810        -0.013557     -0.003681      0.009209
      0.83261      5.57853      6.67494        -0.002246     -0.008096     -0.005060
      0.78825      1.15018      2.92576         0.000223      0.018545     -0.028926
      0.89587     -1.84547      9.81343         0.006452      0.005783     -0.002763
      0.88206      1.45784      6.85910         0.001724      0.008228      0.023955
      1.44822     -4.94382      9.80503         0.019457      0.002337      0.002471
      1.91581     -1.18492      7.46684        -0.003874     -0.002196     -0.005237
      1.79482     -0.36058      4.86881        -0.073834     -0.007207     -0.008763
     -2.08844      1.07716     12.21091        -0.022388     -0.000729     -0.003900
     -5.86503     -1.31150      7.24205        -0.010316      0.000423      0.004389
     -1.76812      5.90421      7.25014         0.005281      0.007025      0.005118
     -0.59446     -5.69805      8.23267        -0.008735     -0.008029      0.060455
      3.67878      0.90758      6.65231        -0.010559     -0.005647     -0.043168
      4.53485      3.40829      6.96954        -0.013676     -0.001267     -0.009361
     -4.62495     -1.81197      8.16754        -0.015055      0.004379      0.003486
     -1.88633     -0.24052      8.19925        -0.013801      0.002794     -0.002704
     -1.87883     -0.30032     11.36369        -0.015713      0.001118     -0.006769
     -0.68432      5.05189      6.40135        -0.010326     -0.001853      0.004800
     -0.58642      1.94547      6.49323         0.005935     -0.005016      0.000055
     -0.54698      1.96701      3.32863        -0.007589      0.005943     -0.011284
      0.72402     -1.93101      8.20377        -0.007437     -0.000524     -0.004170
      0.75633     -1.92825     11.41984        -0.010065      0.000793     -0.007699
      0.86206     -5.00380      8.29934        -0.013909     -0.002171      0.021301
      2.05035      0.25776      3.40143        -0.036127      0.010694     -0.007013
      4.91102      1.88232      6.47465        -0.009286     -0.002894     -0.008908
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70859571 eV

  ML energy  without entropy=     -320.70859571  ML energy(sigma->0) =     -320.70859571

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.20545963 E(eV): -.32070860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1221  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86962   -13.47820   -14.72044     0.43687    -1.22768    -0.50962
  in kB     -27.61897   -26.83953   -29.31322     0.86996    -2.44471    -1.01483
  external pressure =      -27.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.92 kB
  Total+kin.   -27.619     -26.839     -29.313       0.870      -2.445      -1.015
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09792      0.25540      6.51272        -0.028502     -0.002923     -0.003175
      0.40458     -4.00507      4.78507         0.045968      0.042163      0.005682
      1.43950     -3.07922      4.71687         0.169221     -0.104495     -0.005842
      1.12039     -1.98734      4.78048         0.089167     -0.005394     -0.013163
     -2.00927      3.63743      8.64640         0.040593     -0.063527      0.002910
      2.10223     -3.23549      5.58610         0.029659     -0.049742      0.003623
     -5.04669     -1.68753      9.73562        -0.005794     -0.005273      0.003689
     -4.22951     -3.35373      7.84192        -0.011055      0.003481     -0.000943
     -3.35541     -0.84582      7.87156        -0.008232      0.002233      0.001905
     -1.78037      0.13993      9.79161        -0.010697      0.009110     -0.002255
     -1.76202      1.37006      2.44653        -0.019532     -0.001933      0.017833
     -1.74179      1.14772      7.35904        -0.002080     -0.002814     -0.008756
     -0.93538      1.81226      4.90191         0.024158     -0.001190     -0.000475
     -0.81696      3.51950      6.93193        -0.007786     -0.002793      0.008395
     -0.75074     -1.32617      7.78774        -0.004981      0.001903      0.007387
     -0.53160     -1.03614     11.88319        -0.005513      0.004336     -0.007826
     -4.41635      2.11204      9.67533        -0.035175      0.158391      0.011569
      0.70358     -3.49773      7.68812        -0.013560     -0.003680      0.009212
      0.83260      5.57851      6.67493        -0.002252     -0.008095     -0.005078
      0.78825      1.15022      2.92569         0.000220      0.018523     -0.028879
      0.89588     -1.84545      9.81342         0.006453      0.005780     -0.002760
      0.88206      1.45787      6.85917         0.001712      0.008171      0.023924
      1.44827     -4.94381      9.80504         0.019471      0.002333      0.002466
      1.91580     -1.18493      7.46682        -0.003874     -0.002190     -0.005208
      1.79463     -0.36060      4.86879        -0.073564     -0.007334     -0.008776
     -2.08850      1.07716     12.21090        -0.022416     -0.000721     -0.003914
     -5.86506     -1.31150      7.24206        -0.010338      0.000428      0.004399
     -1.76810      5.90423      7.25016         0.005265      0.007018      0.005085
     -0.59448     -5.69807      8.23282        -0.008754     -0.008012      0.060431
      3.67875      0.90756      6.65220        -0.010561     -0.005647     -0.043175
      4.53482      3.40829      6.96952        -0.013683     -0.001272     -0.009371
     -4.62497     -1.81196      8.16755        -0.015083      0.004373      0.003481
     -1.88635     -0.24052      8.19924        -0.013825      0.002798     -0.002704
     -1.87885     -0.30032     11.36368        -0.015741      0.001129     -0.006775
     -0.68434      5.05189      6.40136        -0.010330     -0.001872      0.004792
     -0.58642      1.94547      6.49323         0.005931     -0.005018      0.000035
     -0.54699      1.96702      3.32862        -0.007599      0.005953     -0.011306
      0.72401     -1.93101      8.20377        -0.007448     -0.000525     -0.004162
      0.75631     -1.92824     11.41983        -0.010087      0.000790     -0.007700
      0.86204     -5.00380      8.29937        -0.013949     -0.002179      0.021312
      2.05030      0.25777      3.40142        -0.036109      0.010624     -0.006966
      4.91100      1.88232      6.47463        -0.009300     -0.002906     -0.008925
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70909661 eV

  ML energy  without entropy=     -320.70909661  ML energy(sigma->0) =     -320.70909661

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.20745912 E(eV): -.32070910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1222  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87090   -13.48100   -14.72068     0.43510    -1.22717    -0.50980
  in kB     -27.62152   -26.84510   -29.31371     0.86644    -2.44369    -1.01518
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.93 kB
  Total+kin.   -27.621     -26.845     -29.314       0.866      -2.444      -1.015
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09788      0.25539      6.51271        -0.028471     -0.002988     -0.003254
      0.40474     -4.00493      4.78509         0.046137      0.042126      0.005688
      1.44008     -3.07958      4.71685         0.169199     -0.104405     -0.005709
      1.12161     -1.98741      4.78030         0.089002     -0.005468     -0.013062
     -2.00872      3.63656      8.64644         0.040551     -0.063367      0.002926
      2.10263     -3.23616      5.58615         0.029671     -0.049693      0.003635
     -5.04670     -1.68755      9.73563        -0.005808     -0.005311      0.003684
     -4.22954     -3.35372      7.84192        -0.011072      0.003482     -0.000985
     -3.35543     -0.84581      7.87156        -0.008250      0.002238      0.001919
     -1.78040      0.13996      9.79160        -0.010702      0.009129     -0.002258
     -1.76207      1.37005      2.44658        -0.019546     -0.001938      0.017837
     -1.74179      1.14771      7.35901        -0.002097     -0.002823     -0.008776
     -0.93532      1.81226      4.90191         0.024145     -0.001164     -0.000488
     -0.81698      3.51949      6.93196        -0.007729     -0.002803      0.008373
     -0.75075     -1.32616      7.78776        -0.004998      0.001894      0.007400
     -0.53162     -1.03613     11.88317        -0.005528      0.004336     -0.007835
     -4.41644      2.11244      9.67536        -0.035086      0.158574      0.011536
      0.70355     -3.49774      7.68815        -0.013563     -0.003679      0.009214
      0.83260      5.57849      6.67492        -0.002257     -0.008094     -0.005096
      0.78825      1.15027      2.92561         0.000218      0.018501     -0.028831
      0.89590     -1.84544      9.81341         0.006453      0.005777     -0.002757
      0.88207      1.45789      6.85923         0.001699      0.008113      0.023893
      1.44831     -4.94381      9.80504         0.019483      0.002329      0.002461
      1.91579     -1.18493      7.46681        -0.003874     -0.002184     -0.005179
      1.79444     -0.36062      4.86877        -0.073291     -0.007461     -0.008788
     -2.08856      1.07716     12.21089        -0.022443     -0.000714     -0.003927
     -5.86508     -1.31150      7.24207        -0.010359      0.000434      0.004409
     -1.76809      5.90425      7.25017         0.005249      0.007011      0.005052
     -0.59450     -5.69809      8.23298        -0.008773     -0.007995      0.060407
      3.67873      0.90755      6.65209        -0.010563     -0.005646     -0.043182
      4.53478      3.40828      6.96950        -0.013691     -0.001277     -0.009380
     -4.62499     -1.81195      8.16755        -0.015111      0.004366      0.003477
     -1.88637     -0.24051      8.19924        -0.013848      0.002801     -0.002704
     -1.87888     -0.30032     11.36367        -0.015769      0.001139     -0.006781
     -0.68435      5.05189      6.40137        -0.010334     -0.001891      0.004784
     -0.58641      1.94546      6.49323         0.005926     -0.005021      0.000016
     -0.54700      1.96703      3.32860        -0.007609      0.005962     -0.011327
      0.72400     -1.93101      8.20376        -0.007460     -0.000526     -0.004154
      0.75630     -1.92824     11.41982        -0.010109      0.000787     -0.007701
      0.86202     -5.00380      8.29940        -0.013989     -0.002186      0.021323
      2.05024      0.25779      3.40141        -0.036091      0.010553     -0.006918
      4.91099      1.88231      6.47462        -0.009314     -0.002918     -0.008941
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.70959756 eV

  ML energy  without entropy=     -320.70959756  ML energy(sigma->0) =     -320.70959756

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.20945931 E(eV): -.32070960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1223  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87219   -13.48380   -14.72092     0.43334    -1.22665    -0.50998
  in kB     -27.62408   -26.85069   -29.31420     0.86293    -2.44267    -1.01553
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.93 kB
  Total+kin.   -27.624     -26.851     -29.314       0.863      -2.443      -1.016
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09783      0.25539      6.51271        -0.028440     -0.003053     -0.003333
      0.40489     -4.00478      4.78511         0.046306      0.042088      0.005694
      1.44066     -3.07993      4.71683         0.169174     -0.104314     -0.005574
      1.12283     -1.98749      4.78012         0.088835     -0.005543     -0.012962
     -2.00816      3.63570      8.64648         0.040508     -0.063205      0.002943
      2.10303     -3.23684      5.58620         0.029684     -0.049642      0.003647
     -5.04672     -1.68756      9.73564        -0.005822     -0.005348      0.003679
     -4.22957     -3.35372      7.84192        -0.011089      0.003484     -0.001027
     -3.35545     -0.84581      7.87157        -0.008268      0.002243      0.001932
     -1.78042      0.13998      9.79160        -0.010706      0.009149     -0.002261
     -1.76212      1.37005      2.44662        -0.019561     -0.001943      0.017841
     -1.74180      1.14770      7.35899        -0.002113     -0.002831     -0.008796
     -0.93525      1.81226      4.90190         0.024131     -0.001138     -0.000501
     -0.81700      3.51949      6.93198        -0.007672     -0.002814      0.008350
     -0.75076     -1.32616      7.78778        -0.005016      0.001885      0.007414
     -0.53163     -1.03612     11.88315        -0.005543      0.004337     -0.007844
     -4.41653      2.11285      9.67539        -0.034995      0.158755      0.011502
      0.70351     -3.49775      7.68817        -0.013567     -0.003678      0.009217
      0.83259      5.57847      6.67490        -0.002263     -0.008093     -0.005114
      0.78825      1.15032      2.92554         0.000216      0.018477     -0.028782
      0.89592     -1.84542      9.81340         0.006454      0.005774     -0.002755
      0.88207      1.45791      6.85929         0.001687      0.008055      0.023861
      1.44836     -4.94380      9.80505         0.019496      0.002325      0.002456
      1.91578     -1.18494      7.46680        -0.003874     -0.002178     -0.005150
      1.79426     -0.36064      4.86874        -0.073017     -0.007587     -0.008800
     -2.08862      1.07715     12.21088        -0.022470     -0.000706     -0.003940
     -5.86511     -1.31150      7.24208        -0.010381      0.000440      0.004419
     -1.76808      5.90427      7.25018         0.005233      0.007004      0.005018
     -0.59452     -5.69811      8.23313        -0.008792     -0.007978      0.060381
      3.67870      0.90754      6.65198        -0.010566     -0.005645     -0.043187
      4.53475      3.40828      6.96947        -0.013698     -0.001282     -0.009390
     -4.62501     -1.81195      8.16756        -0.015139      0.004360      0.003473
     -1.88639     -0.24051      8.19924        -0.013872      0.002804     -0.002704
     -1.87890     -0.30032     11.36367        -0.015796      0.001149     -0.006787
     -0.68437      5.05188      6.40138        -0.010337     -0.001910      0.004775
     -0.58640      1.94545      6.49323         0.005922     -0.005023     -0.000004
     -0.54701      1.96703      3.32858        -0.007619      0.005971     -0.011349
      0.72399     -1.93101      8.20375        -0.007471     -0.000527     -0.004147
      0.75628     -1.92824     11.41981        -0.010131      0.000784     -0.007701
      0.86200     -5.00381      8.29943        -0.014029     -0.002194      0.021333
      2.05019      0.25781      3.40140        -0.036072      0.010481     -0.006870
      4.91097      1.88231      6.47461        -0.009328     -0.002929     -0.008958
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71009853 eV

  ML energy  without entropy=     -320.71009853  ML energy(sigma->0) =     -320.71009853

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.21146017 E(eV): -.32071010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1224  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87347   -13.48661   -14.72116     0.43158    -1.22613    -0.51016
  in kB     -27.62664   -26.85628   -29.31467     0.85943    -2.44163    -1.01589
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.93 kB
  Total+kin.   -27.626     -26.856     -29.315       0.859      -2.442      -1.016
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09779      0.25538      6.51271        -0.028408     -0.003118     -0.003413
      0.40505     -4.00464      4.78513         0.046476      0.042049      0.005700
      1.44123     -3.08029      4.71681         0.169146     -0.104219     -0.005439
      1.12404     -1.98756      4.77994         0.088666     -0.005617     -0.012861
     -2.00761      3.63483      8.64652         0.040465     -0.063040      0.002959
      2.10344     -3.23752      5.58625         0.029695     -0.049591      0.003659
     -5.04673     -1.68757      9.73565        -0.005836     -0.005385      0.003675
     -4.22960     -3.35371      7.84191        -0.011106      0.003485     -0.001069
     -3.35547     -0.84580      7.87157        -0.008287      0.002247      0.001945
     -1.78045      0.14000      9.79159        -0.010711      0.009168     -0.002263
     -1.76217      1.37004      2.44667        -0.019575     -0.001947      0.017844
     -1.74180      1.14769      7.35897        -0.002130     -0.002840     -0.008816
     -0.93519      1.81226      4.90190         0.024117     -0.001112     -0.000514
     -0.81702      3.51948      6.93200        -0.007614     -0.002825      0.008326
     -0.75077     -1.32615      7.78779        -0.005033      0.001875      0.007428
     -0.53165     -1.03611     11.88313        -0.005558      0.004338     -0.007854
     -4.41662      2.11325      9.67542        -0.034903      0.158934      0.011469
      0.70348     -3.49776      7.68819        -0.013570     -0.003678      0.009219
      0.83259      5.57845      6.67489        -0.002269     -0.008092     -0.005133
      0.78826      1.15037      2.92547         0.000214      0.018453     -0.028732
      0.89593     -1.84541      9.81340         0.006454      0.005770     -0.002752
      0.88207      1.45793      6.85935         0.001674      0.007997      0.023829
      1.44841     -4.94379      9.80506         0.019508      0.002320      0.002451
      1.91577     -1.18495      7.46678        -0.003874     -0.002173     -0.005121
      1.79407     -0.36066      4.86872        -0.072741     -0.007714     -0.008812
     -2.08867      1.07715     12.21087        -0.022497     -0.000699     -0.003953
     -5.86514     -1.31150      7.24209        -0.010402      0.000445      0.004429
     -1.76806      5.90429      7.25020         0.005216      0.006996      0.004985
     -0.59455     -5.69813      8.23329        -0.008810     -0.007961      0.060354
      3.67867      0.90752      6.65187        -0.010567     -0.005644     -0.043192
      4.53471      3.40828      6.96945        -0.013705     -0.001286     -0.009399
     -4.62503     -1.81194      8.16756        -0.015167      0.004354      0.003468
     -1.88641     -0.24050      8.19923        -0.013895      0.002807     -0.002705
     -1.87892     -0.30031     11.36366        -0.015823      0.001160     -0.006793
     -0.68438      5.05188      6.40138        -0.010341     -0.001929      0.004766
     -0.58639      1.94544      6.49323         0.005917     -0.005026     -0.000023
     -0.54702      1.96704      3.32857        -0.007629      0.005979     -0.011370
      0.72398     -1.93101      8.20375        -0.007483     -0.000528     -0.004139
      0.75627     -1.92824     11.41979        -0.010153      0.000782     -0.007702
      0.86198     -5.00381      8.29946        -0.014068     -0.002202      0.021343
      2.05014      0.25782      3.40139        -0.036052      0.010408     -0.006821
      4.91096      1.88230      6.47460        -0.009343     -0.002941     -0.008974
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71059953 eV

  ML energy  without entropy=     -320.71059953  ML energy(sigma->0) =     -320.71059953

      MLFF:  cpu time      0.0099: real time      0.0196
     LOOP+:  cpu time      0.0099: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.21346176 E(eV): -.32071060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1225  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87476   -13.48943   -14.72139     0.42983    -1.22561    -0.51034
  in kB     -27.62921   -26.86189   -29.31513     0.85594    -2.44059    -1.01626
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -27.629     -26.862     -29.315       0.856      -2.441      -1.016
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09775      0.25538      6.51270        -0.028375     -0.003184     -0.003493
      0.40521     -4.00450      4.78515         0.046645      0.042009      0.005707
      1.44181     -3.08065      4.71680         0.169116     -0.104123     -0.005302
      1.12526     -1.98764      4.77976         0.088495     -0.005690     -0.012759
     -2.00706      3.63397      8.64656         0.040421     -0.062874      0.002975
      2.10385     -3.23820      5.58630         0.029707     -0.049539      0.003671
     -5.04675     -1.68759      9.73566        -0.005850     -0.005423      0.003669
     -4.22963     -3.35370      7.84191        -0.011123      0.003486     -0.001111
     -3.35550     -0.84580      7.87158        -0.008305      0.002252      0.001958
     -1.78048      0.14003      9.79159        -0.010715      0.009187     -0.002266
     -1.76222      1.37004      2.44671        -0.019589     -0.001952      0.017847
     -1.74181      1.14769      7.35895        -0.002146     -0.002849     -0.008836
     -0.93513      1.81225      4.90190         0.024103     -0.001086     -0.000528
     -0.81704      3.51947      6.93202        -0.007557     -0.002835      0.008302
     -0.75079     -1.32615      7.78781        -0.005050      0.001866      0.007442
     -0.53166     -1.03610     11.88311        -0.005573      0.004339     -0.007863
     -4.41671      2.11366      9.67544        -0.034810      0.159111      0.011434
      0.70344     -3.49777      7.68822        -0.013573     -0.003677      0.009222
      0.83258      5.57843      6.67488        -0.002274     -0.008091     -0.005151
      0.78826      1.15041      2.92539         0.000211      0.018428     -0.028682
      0.89595     -1.84539      9.81339         0.006454      0.005767     -0.002749
      0.88208      1.45795      6.85941         0.001661      0.007938      0.023796
      1.44846     -4.94379      9.80506         0.019520      0.002316      0.002446
      1.91576     -1.18495      7.46677        -0.003874     -0.002167     -0.005092
      1.79388     -0.36068      4.86870        -0.072463     -0.007841     -0.008823
     -2.08873      1.07715     12.21086        -0.022523     -0.000691     -0.003966
     -5.86516     -1.31150      7.24211        -0.010424      0.000451      0.004439
     -1.76805      5.90430      7.25021         0.005200      0.006988      0.004952
     -0.59457     -5.69815      8.23344        -0.008829     -0.007944      0.060327
      3.67865      0.90751      6.65176        -0.010569     -0.005643     -0.043197
      4.53468      3.40827      6.96942        -0.013713     -0.001291     -0.009409
     -4.62506     -1.81194      8.16757        -0.015195      0.004347      0.003463
     -1.88643     -0.24050      8.19923        -0.013918      0.002810     -0.002705
     -1.87894     -0.30031     11.36365        -0.015851      0.001171     -0.006799
     -0.68440      5.05188      6.40139        -0.010344     -0.001947      0.004756
     -0.58638      1.94544      6.49323         0.005913     -0.005029     -0.000043
     -0.54703      1.96705      3.32855        -0.007638      0.005988     -0.011391
      0.72397     -1.93101      8.20374        -0.007495     -0.000529     -0.004130
      0.75625     -1.92824     11.41978        -0.010175      0.000779     -0.007703
      0.86196     -5.00381      8.29949        -0.014108     -0.002209      0.021353
      2.05008      0.25784      3.40138        -0.036031      0.010335     -0.006771
      4.91095      1.88230      6.47458        -0.009357     -0.002953     -0.008991
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71110055 eV

  ML energy  without entropy=     -320.71110055  ML energy(sigma->0) =     -320.71110055

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.21546406 E(eV): -.32071110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1226  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87605   -13.49225   -14.72162     0.42808    -1.22508    -0.51053
  in kB     -27.63177   -26.86750   -29.31558     0.85246    -2.43954    -1.01664
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -27.632     -26.867     -29.316       0.852      -2.440      -1.017
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09770      0.25538      6.51269        -0.028342     -0.003250     -0.003574
      0.40537     -4.00435      4.78517         0.046815      0.041968      0.005714
      1.44239     -3.08100      4.71678         0.169083     -0.104024     -0.005164
      1.12647     -1.98772      4.77959         0.088322     -0.005763     -0.012657
     -2.00650      3.63310      8.64660         0.040377     -0.062706      0.002991
      2.10425     -3.23888      5.58635         0.029719     -0.049486      0.003682
     -5.04676     -1.68760      9.73567        -0.005864     -0.005460      0.003664
     -4.22966     -3.35369      7.84191        -0.011139      0.003487     -0.001153
     -3.35552     -0.84579      7.87158        -0.008323      0.002257      0.001971
     -1.78051      0.14005      9.79158        -0.010720      0.009206     -0.002269
     -1.76227      1.37003      2.44676        -0.019602     -0.001956      0.017850
     -1.74181      1.14768      7.35892        -0.002163     -0.002857     -0.008856
     -0.93507      1.81225      4.90190         0.024089     -0.001061     -0.000541
     -0.81706      3.51947      6.93204        -0.007498     -0.002846      0.008278
     -0.75080     -1.32614      7.78783        -0.005067      0.001857      0.007455
     -0.53168     -1.03609     11.88309        -0.005589      0.004340     -0.007872
     -4.41680      2.11407      9.67547        -0.034715      0.159286      0.011400
      0.70341     -3.49778      7.68824        -0.013577     -0.003676      0.009224
      0.83258      5.57841      6.67487        -0.002280     -0.008089     -0.005169
      0.78826      1.15046      2.92532         0.000209      0.018403     -0.028631
      0.89597     -1.84538      9.81338         0.006455      0.005764     -0.002746
      0.88208      1.45797      6.85947         0.001648      0.007878      0.023762
      1.44851     -4.94378      9.80507         0.019532      0.002311      0.002441
      1.91575     -1.18496      7.46676        -0.003874     -0.002162     -0.005064
      1.79369     -0.36070      4.86868        -0.072183     -0.007967     -0.008833
     -2.08879      1.07715     12.21085        -0.022549     -0.000683     -0.003979
     -5.86519     -1.31150      7.24212        -0.010445      0.000457      0.004449
     -1.76804      5.90432      7.25022         0.005183      0.006979      0.004918
     -0.59459     -5.69817      8.23360        -0.008847     -0.007926      0.060298
      3.67862      0.90749      6.65165        -0.010571     -0.005642     -0.043200
      4.53464      3.40827      6.96940        -0.013720     -0.001296     -0.009418
     -4.62508     -1.81193      8.16757        -0.015223      0.004340      0.003458
     -1.88645     -0.24049      8.19922        -0.013942      0.002813     -0.002705
     -1.87897     -0.30031     11.36364        -0.015878      0.001182     -0.006805
     -0.68441      5.05187      6.40140        -0.010347     -0.001966      0.004747
     -0.58637      1.94543      6.49323         0.005908     -0.005032     -0.000063
     -0.54705      1.96706      3.32853        -0.007648      0.005996     -0.011412
      0.72396     -1.93101      8.20374        -0.007506     -0.000531     -0.004122
      0.75624     -1.92824     11.41977        -0.010198      0.000776     -0.007704
      0.86194     -5.00382      8.29952        -0.014148     -0.002217      0.021363
      2.05003      0.25785      3.40137        -0.036009      0.010261     -0.006722
      4.91093      1.88230      6.47457        -0.009372     -0.002965     -0.009007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71160160 eV

  ML energy  without entropy=     -320.71160160  ML energy(sigma->0) =     -320.71160160

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.21746710 E(eV): -.32071160E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1227  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87734   -13.49508   -14.72184     0.42634    -1.22455    -0.51072
  in kB     -27.63435   -26.87313   -29.31603     0.84899    -2.43849    -1.01702
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -27.634     -26.873     -29.316       0.849      -2.438      -1.017
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09766      0.25537      6.51269        -0.028307     -0.003316     -0.003655
      0.40553     -4.00421      4.78519         0.046984      0.041925      0.005721
      1.44297     -3.08136      4.71676         0.169047     -0.103922     -0.005025
      1.12769     -1.98780      4.77941         0.088147     -0.005837     -0.012554
     -2.00594      3.63224      8.64664         0.040333     -0.062536      0.003008
      2.10466     -3.23956      5.58640         0.029730     -0.049432      0.003694
     -5.04678     -1.68762      9.73568        -0.005879     -0.005496      0.003659
     -4.22969     -3.35368      7.84190        -0.011156      0.003487     -0.001196
     -3.35554     -0.84578      7.87159        -0.008341      0.002261      0.001985
     -1.78053      0.14007      9.79158        -0.010725      0.009226     -0.002272
     -1.76232      1.37003      2.44681        -0.019616     -0.001960      0.017852
     -1.74182      1.14767      7.35890        -0.002180     -0.002866     -0.008876
     -0.93501      1.81225      4.90190         0.024075     -0.001036     -0.000554
     -0.81708      3.51946      6.93206        -0.007439     -0.002857      0.008253
     -0.75081     -1.32614      7.78785        -0.005085      0.001848      0.007469
     -0.53169     -1.03607     11.88307        -0.005604      0.004341     -0.007881
     -4.41689      2.11448      9.67550        -0.034619      0.159459      0.011364
      0.70337     -3.49779      7.68826        -0.013580     -0.003675      0.009226
      0.83257      5.57839      6.67485        -0.002286     -0.008087     -0.005187
      0.78826      1.15051      2.92524         0.000206      0.018376     -0.028579
      0.89598     -1.84536      9.81338         0.006455      0.005761     -0.002743
      0.88209      1.45799      6.85953         0.001636      0.007819      0.023728
      1.44857     -4.94378      9.80508         0.019543      0.002307      0.002435
      1.91574     -1.18496      7.46674        -0.003874     -0.002157     -0.005035
      1.79351     -0.36072      4.86865        -0.071902     -0.008094     -0.008843
     -2.08885      1.07715     12.21084        -0.022575     -0.000675     -0.003992
     -5.86522     -1.31149      7.24213        -0.010467      0.000462      0.004459
     -1.76802      5.90434      7.25023         0.005166      0.006970      0.004884
     -0.59461     -5.69819      8.23375        -0.008866     -0.007909      0.060268
      3.67859      0.90748      6.65154        -0.010572     -0.005641     -0.043203
      4.53461      3.40827      6.96938        -0.013727     -0.001300     -0.009428
     -4.62510     -1.81192      8.16758        -0.015251      0.004334      0.003453
     -1.88647     -0.24049      8.19922        -0.013965      0.002816     -0.002706
     -1.87899     -0.30031     11.36363        -0.015905      0.001193     -0.006811
     -0.68443      5.05187      6.40140        -0.010350     -0.001985      0.004736
     -0.58636      1.94542      6.49323         0.005904     -0.005036     -0.000083
     -0.54706      1.96707      3.32852        -0.007657      0.006003     -0.011433
      0.72395     -1.93101      8.20373        -0.007518     -0.000532     -0.004114
      0.75622     -1.92824     11.41976        -0.010220      0.000774     -0.007704
      0.86192     -5.00382      8.29955        -0.014188     -0.002224      0.021372
      2.04998      0.25787      3.40136        -0.035987      0.010187     -0.006671
      4.91092      1.88229      6.47456        -0.009386     -0.002976     -0.009023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71210266 eV

  ML energy  without entropy=     -320.71210266  ML energy(sigma->0) =     -320.71210266

      MLFF:  cpu time      0.0123: real time      0.0241
     LOOP+:  cpu time      0.0123: real time      0.0241

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.21947088 E(eV): -.32071210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1228  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87863   -13.49791   -14.72206     0.42460    -1.22402    -0.51092
  in kB     -27.63692   -26.87877   -29.31646     0.84553    -2.43742    -1.01740
  external pressure =      -27.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.94 kB
  Total+kin.   -27.637     -26.879     -29.316       0.845      -2.437      -1.017
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09762      0.25537      6.51268        -0.028273     -0.003383     -0.003736
      0.40569     -4.00406      4.78521         0.047154      0.041882      0.005728
      1.44355     -3.08172      4.71674         0.169009     -0.103818     -0.004886
      1.12890     -1.98787      4.77924         0.087970     -0.005909     -0.012450
     -2.00539      3.63138      8.64668         0.040288     -0.062365      0.003024
      2.10507     -3.24024      5.58645         0.029741     -0.049376      0.003706
     -5.04679     -1.68763      9.73569        -0.005893     -0.005533      0.003653
     -4.22971     -3.35367      7.84190        -0.011173      0.003488     -0.001238
     -3.35556     -0.84578      7.87159        -0.008360      0.002266      0.001998
     -1.78056      0.14010      9.79157        -0.010729      0.009245     -0.002274
     -1.76237      1.37002      2.44685        -0.019629     -0.001964      0.017854
     -1.74182      1.14767      7.35888        -0.002197     -0.002874     -0.008896
     -0.93494      1.81224      4.90190         0.024060     -0.001011     -0.000568
     -0.81710      3.51945      6.93208        -0.007380     -0.002867      0.008227
     -0.75083     -1.32613      7.78787        -0.005102      0.001838      0.007482
     -0.53170     -1.03606     11.88305        -0.005619      0.004342     -0.007890
     -4.41698      2.11489      9.67553        -0.034521      0.159630      0.011329
      0.70334     -3.49780      7.68829        -0.013583     -0.003673      0.009228
      0.83256      5.57837      6.67484        -0.002291     -0.008085     -0.005205
      0.78826      1.15055      2.92517         0.000204      0.018349     -0.028526
      0.89600     -1.84535      9.81337         0.006455      0.005757     -0.002740
      0.88209      1.45801      6.85959         0.001623      0.007758      0.023694
      1.44862     -4.94377      9.80508         0.019554      0.002302      0.002430
      1.91573     -1.18497      7.46673        -0.003874     -0.002152     -0.005006
      1.79332     -0.36074      4.86863        -0.071619     -0.008220     -0.008853
     -2.08891      1.07715     12.21083        -0.022601     -0.000667     -0.004006
     -5.86524     -1.31149      7.24214        -0.010489      0.000468      0.004469
     -1.76801      5.90436      7.25025         0.005149      0.006961      0.004851
     -0.59464     -5.69821      8.23391        -0.008884     -0.007891      0.060237
      3.67856      0.90746      6.65142        -0.010573     -0.005639     -0.043206
      4.53457      3.40826      6.96935        -0.013734     -0.001305     -0.009437
     -4.62512     -1.81192      8.16758        -0.015278      0.004327      0.003448
     -1.88649     -0.24049      8.19922        -0.013988      0.002818     -0.002706
     -1.87901     -0.30031     11.36362        -0.015932      0.001204     -0.006816
     -0.68444      5.05187      6.40141        -0.010353     -0.002003      0.004726
     -0.58636      1.94541      6.49323         0.005899     -0.005039     -0.000102
     -0.54707      1.96708      3.32850        -0.007666      0.006011     -0.011454
      0.72393     -1.93101      8.20372        -0.007529     -0.000533     -0.004105
      0.75621     -1.92824     11.41975        -0.010242      0.000771     -0.007705
      0.86190     -5.00382      8.29959        -0.014228     -0.002232      0.021381
      2.04993      0.25788      3.40135        -0.035963      0.010112     -0.006620
      4.91091      1.88229      6.47454        -0.009400     -0.002987     -0.009039
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71260373 eV

  ML energy  without entropy=     -320.71260373  ML energy(sigma->0) =     -320.71260373

      MLFF:  cpu time      0.0188: real time      0.0190
     LOOP+:  cpu time      0.0188: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.22147543 E(eV): -.32071260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1229  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87993   -13.50074   -14.72227     0.42287    -1.22348    -0.51111
  in kB     -27.63950   -26.88441   -29.31688     0.84208    -2.43635    -1.01779
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.95 kB
  Total+kin.   -27.639     -26.884     -29.317       0.842      -2.436      -1.018
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09757      0.25536      6.51268        -0.028237     -0.003450     -0.003818
      0.40585     -4.00392      4.78523         0.047324      0.041838      0.005736
      1.44414     -3.08208      4.71672         0.168968     -0.103711     -0.004745
      1.13012     -1.98796      4.77906         0.087791     -0.005982     -0.012346
     -2.00483      3.63051      8.64673         0.040243     -0.062191      0.003040
      2.10548     -3.24093      5.58650         0.029752     -0.049320      0.003718
     -5.04681     -1.68764      9.73570        -0.005908     -0.005569      0.003648
     -4.22974     -3.35366      7.84190        -0.011189      0.003489     -0.001280
     -3.35558     -0.84577      7.87160        -0.008378      0.002271      0.002011
     -1.78059      0.14012      9.79156        -0.010734      0.009264     -0.002277
     -1.76242      1.37002      2.44690        -0.019642     -0.001968      0.017856
     -1.74183      1.14766      7.35885        -0.002214     -0.002882     -0.008916
     -0.93488      1.81224      4.90190         0.024045     -0.000986     -0.000581
     -0.81712      3.51944      6.93211        -0.007321     -0.002878      0.008202
     -0.75084     -1.32613      7.78789        -0.005119      0.001829      0.007495
     -0.53172     -1.03605     11.88303        -0.005634      0.004342     -0.007900
     -4.41707      2.11530      9.67556        -0.034422      0.159798      0.011293
      0.70330     -3.49781      7.68831        -0.013587     -0.003672      0.009230
      0.83256      5.57835      6.67483        -0.002297     -0.008083     -0.005223
      0.78826      1.15060      2.92510         0.000201      0.018321     -0.028473
      0.89602     -1.84533      9.81336         0.006455      0.005754     -0.002737
      0.88210      1.45803      6.85966         0.001610      0.007697      0.023659
      1.44867     -4.94376      9.80509         0.019565      0.002297      0.002424
      1.91572     -1.18497      7.46672        -0.003874     -0.002147     -0.004978
      1.79314     -0.36076      4.86861        -0.071334     -0.008347     -0.008862
     -2.08896      1.07714     12.21082        -0.022627     -0.000659     -0.004019
     -5.86527     -1.31149      7.24215        -0.010510      0.000473      0.004479
     -1.76800      5.90438      7.25026         0.005132      0.006952      0.004817
     -0.59466     -5.69823      8.23406        -0.008902     -0.007874      0.060204
      3.67854      0.90745      6.65131        -0.010574     -0.005638     -0.043207
      4.53454      3.40826      6.96933        -0.013741     -0.001310     -0.009446
     -4.62515     -1.81191      8.16759        -0.015306      0.004320      0.003442
     -1.88651     -0.24048      8.19921        -0.014011      0.002821     -0.002706
     -1.87904     -0.30031     11.36361        -0.015959      0.001215     -0.006822
     -0.68446      5.05187      6.40142        -0.010356     -0.002022      0.004715
     -0.58635      1.94541      6.49323         0.005895     -0.005043     -0.000122
     -0.54708      1.96709      3.32848        -0.007674      0.006018     -0.011475
      0.72392     -1.93102      8.20372        -0.007541     -0.000534     -0.004096
      0.75619     -1.92824     11.41974        -0.010265      0.000769     -0.007705
      0.86188     -5.00383      8.29962        -0.014268     -0.002240      0.021390
      2.04987      0.25790      3.40134        -0.035939      0.010036     -0.006568
      4.91089      1.88228      6.47453        -0.009414     -0.002999     -0.009055
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71310481 eV

  ML energy  without entropy=     -320.71310481  ML energy(sigma->0) =     -320.71310481

      MLFF:  cpu time      0.0153: real time      0.0223
     LOOP+:  cpu time      0.0153: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.22348076 E(eV): -.32071310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1230  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88125   -13.50358   -14.72248     0.42115    -1.22294    -0.51130
  in kB     -27.64213   -26.89007   -29.31730     0.83865    -2.43527    -1.01817
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.95 kB
  Total+kin.   -27.642     -26.890     -29.317       0.839      -2.435      -1.018
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09753      0.25536      6.51267        -0.028201     -0.003516     -0.003901
      0.40601     -4.00378      4.78525         0.047493      0.041793      0.005744
      1.44472     -3.08244      4.71671         0.168924     -0.103602     -0.004603
      1.13133     -1.98804      4.77889         0.087614     -0.006055     -0.012243
     -2.00428      3.62965      8.64677         0.040197     -0.062016      0.003056
      2.10589     -3.24161      5.58655         0.029763     -0.049263      0.003730
     -5.04682     -1.68766      9.73571        -0.005922     -0.005606      0.003642
     -4.22977     -3.35365      7.84190        -0.011206      0.003489     -0.001323
     -3.35560     -0.84577      7.87160        -0.008396      0.002275      0.002024
     -1.78062      0.14014      9.79156        -0.010738      0.009283     -0.002280
     -1.76247      1.37001      2.44694        -0.019655     -0.001972      0.017858
     -1.74184      1.14765      7.35883        -0.002232     -0.002891     -0.008935
     -0.93482      1.81224      4.90189         0.024030     -0.000962     -0.000595
     -0.81713      3.51944      6.93213        -0.007261     -0.002888      0.008175
     -0.75085     -1.32612      7.78791        -0.005136      0.001820      0.007509
     -0.53173     -1.03604     11.88301        -0.005650      0.004343     -0.007909
     -4.41716      2.11572      9.67559        -0.034322      0.159965      0.011257
      0.70327     -3.49782      7.68834        -0.013590     -0.003671      0.009232
      0.83255      5.57832      6.67481        -0.002303     -0.008080     -0.005241
      0.78826      1.15065      2.92502         0.000198      0.018293     -0.028419
      0.89603     -1.84532      9.81336         0.006454      0.005750     -0.002734
      0.88210      1.45805      6.85972         0.001597      0.007636      0.023623
      1.44872     -4.94376      9.80509         0.019575      0.002293      0.002419
      1.91571     -1.18498      7.46670        -0.003875     -0.002143     -0.004950
      1.79295     -0.36078      4.86859        -0.071047     -0.008473     -0.008871
     -2.08902      1.07714     12.21081        -0.022652     -0.000651     -0.004032
     -5.86530     -1.31149      7.24216        -0.010532      0.000479      0.004489
     -1.76798      5.90439      7.25027         0.005115      0.006942      0.004783
     -0.59468     -5.69825      8.23422        -0.008921     -0.007856      0.060171
      3.67851      0.90743      6.65120        -0.010575     -0.005637     -0.043208
      4.53450      3.40826      6.96930        -0.013752     -0.001313     -0.009454
     -4.62517     -1.81190      8.16759        -0.015334      0.004313      0.003437
     -1.88653     -0.24048      8.19921        -0.014034      0.002824     -0.002707
     -1.87906     -0.30030     11.36360        -0.015986      0.001226     -0.006828
     -0.68447      5.05186      6.40142        -0.010358     -0.002041      0.004704
     -0.58634      1.94540      6.49323         0.005890     -0.005048     -0.000142
     -0.54709      1.96710      3.32847        -0.007683      0.006025     -0.011495
      0.72391     -1.93102      8.20371        -0.007552     -0.000535     -0.004088
      0.75618     -1.92823     11.41973        -0.010287      0.000766     -0.007705
      0.86186     -5.00383      8.29965        -0.014308     -0.002247      0.021398
      2.04982      0.25791      3.40133        -0.035914      0.009959     -0.006516
      4.91088      1.88228      6.47452        -0.009429     -0.003010     -0.009071
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71360591 eV

  ML energy  without entropy=     -320.71360591  ML energy(sigma->0) =     -320.71360591

      MLFF:  cpu time      0.0175: real time      0.0177
     LOOP+:  cpu time      0.0175: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.22548689 E(eV): -.32071361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1231  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88255   -13.50643   -14.72269     0.41943    -1.22239    -0.51150
  in kB     -27.64471   -26.89574   -29.31771     0.83522    -2.43418    -1.01857
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.95 kB
  Total+kin.   -27.645     -26.896     -29.318       0.835      -2.434      -1.019
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09749      0.25535      6.51267        -0.028165     -0.003584     -0.003984
      0.40618     -4.00363      4.78527         0.047663      0.041747      0.005752
      1.44530     -3.08279      4.71669         0.168878     -0.103490     -0.004460
      1.13255     -1.98812      4.77872         0.087431     -0.006127     -0.012138
     -2.00372      3.62879      8.64681         0.040151     -0.061839      0.003072
      2.10630     -3.24229      5.58660         0.029773     -0.049204      0.003742
     -5.04684     -1.68767      9.73571        -0.005937     -0.005642      0.003636
     -4.22980     -3.35364      7.84189        -0.011222      0.003490     -0.001365
     -3.35562     -0.84576      7.87161        -0.008414      0.002280      0.002037
     -1.78065      0.14017      9.79155        -0.010743      0.009302     -0.002283
     -1.76252      1.37001      2.44699        -0.019668     -0.001976      0.017860
     -1.74184      1.14764      7.35881        -0.002249     -0.002899     -0.008955
     -0.93476      1.81224      4.90189         0.024014     -0.000937     -0.000608
     -0.81715      3.51943      6.93215        -0.007201     -0.002898      0.008148
     -0.75087     -1.32612      7.78793        -0.005153      0.001811      0.007522
     -0.53175     -1.03603     11.88299        -0.005665      0.004344     -0.007918
     -4.41725      2.11613      9.67562        -0.034221      0.160129      0.011220
      0.70323     -3.49783      7.68836        -0.013593     -0.003670      0.009234
      0.83255      5.57830      6.67480        -0.002309     -0.008077     -0.005259
      0.78826      1.15070      2.92495         0.000196      0.018263     -0.028365
      0.89605     -1.84530      9.81335         0.006454      0.005747     -0.002731
      0.88210      1.45807      6.85978         0.001584      0.007574      0.023588
      1.44877     -4.94375      9.80510         0.019585      0.002288      0.002413
      1.91570     -1.18498      7.46669        -0.003875     -0.002138     -0.004922
      1.79277     -0.36080      4.86856        -0.070759     -0.008600     -0.008879
     -2.08908      1.07714     12.21080        -0.022677     -0.000643     -0.004045
     -5.86533     -1.31149      7.24218        -0.010553      0.000485      0.004498
     -1.76797      5.90441      7.25028         0.005097      0.006932      0.004749
     -0.59471     -5.69828      8.23438        -0.008939     -0.007838      0.060136
      3.67848      0.90742      6.65109        -0.010575     -0.005635     -0.043208
      4.53447      3.40825      6.96928        -0.013759     -0.001318     -0.009463
     -4.62519     -1.81190      8.16760        -0.015362      0.004305      0.003431
     -1.88655     -0.24047      8.19920        -0.014057      0.002827     -0.002707
     -1.87908     -0.30030     11.36359        -0.016013      0.001238     -0.006834
     -0.68449      5.05186      6.40143        -0.010360     -0.002059      0.004692
     -0.58633      1.94539      6.49323         0.005886     -0.005052     -0.000162
     -0.54710      1.96711      3.32845        -0.007691      0.006031     -0.011516
      0.72390     -1.93102      8.20371        -0.007564     -0.000536     -0.004079
      0.75616     -1.92823     11.41972        -0.010310      0.000763     -0.007705
      0.86184     -5.00383      8.29968        -0.014348     -0.002255      0.021406
      2.04977      0.25793      3.40132        -0.035889      0.009882     -0.006464
      4.91086      1.88227      6.47450        -0.009443     -0.003021     -0.009087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71410701 eV

  ML energy  without entropy=     -320.71410701  ML energy(sigma->0) =     -320.71410701

      MLFF:  cpu time      0.0128: real time      0.0161
     LOOP+:  cpu time      0.0127: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.22749383 E(eV): -.32071411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1232  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88385   -13.50928   -14.72288     0.41771    -1.22184    -0.51171
  in kB     -27.64730   -26.90141   -29.31810     0.83180    -2.43308    -1.01897
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.96 kB
  Total+kin.   -27.647     -26.901     -29.318       0.832      -2.433      -1.019
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09744      0.25534      6.51266        -0.028128     -0.003651     -0.004067
      0.40634     -4.00349      4.78529         0.047833      0.041700      0.005761
      1.44589     -3.08315      4.71667         0.168830     -0.103377     -0.004316
      1.13377     -1.98820      4.77855         0.087247     -0.006198     -0.012032
     -2.00316      3.62793      8.64685         0.040105     -0.061660      0.003089
      2.10672     -3.24297      5.58665         0.029784     -0.049145      0.003754
     -5.04685     -1.68769      9.73572        -0.005952     -0.005678      0.003630
     -4.22983     -3.35363      7.84189        -0.011239      0.003490     -0.001408
     -3.35565     -0.84575      7.87161        -0.008432      0.002284      0.002050
     -1.78067      0.14019      9.79155        -0.010747      0.009321     -0.002286
     -1.76257      1.37000      2.44704        -0.019680     -0.001979      0.017861
     -1.74185      1.14764      7.35879        -0.002266     -0.002908     -0.008975
     -0.93469      1.81223      4.90189         0.023998     -0.000913     -0.000622
     -0.81717      3.51942      6.93217        -0.007140     -0.002909      0.008121
     -0.75088     -1.32611      7.78795        -0.005170      0.001802      0.007535
     -0.53176     -1.03602     11.88297        -0.005680      0.004345     -0.007927
     -4.41734      2.11655      9.67565        -0.034118      0.160291      0.011182
      0.70320     -3.49784      7.68838        -0.013596     -0.003669      0.009236
      0.83254      5.57828      6.67478        -0.002315     -0.008074     -0.005277
      0.78826      1.15075      2.92487         0.000193      0.018233     -0.028309
      0.89607     -1.84529      9.81334         0.006454      0.005743     -0.002727
      0.88211      1.45809      6.85984         0.001571      0.007512      0.023551
      1.44882     -4.94375      9.80511         0.019595      0.002283      0.002407
      1.91569     -1.18499      7.46668        -0.003875     -0.002134     -0.004894
      1.79258     -0.36083      4.86854        -0.070469     -0.008726     -0.008887
     -2.08914      1.07714     12.21079        -0.022702     -0.000634     -0.004058
     -5.86535     -1.31149      7.24219        -0.010575      0.000490      0.004508
     -1.76796      5.90443      7.25030         0.005079      0.006921      0.004715
     -0.59473     -5.69830      8.23453        -0.008957     -0.007820      0.060101
      3.67845      0.90741      6.65098        -0.010576     -0.005634     -0.043208
      4.53443      3.40825      6.96925        -0.013767     -0.001322     -0.009472
     -4.62521     -1.81189      8.16760        -0.015389      0.004298      0.003425
     -1.88657     -0.24047      8.19920        -0.014080      0.002830     -0.002708
     -1.87911     -0.30030     11.36358        -0.016040      0.001250     -0.006840
     -0.68450      5.05186      6.40144        -0.010362     -0.002078      0.004680
     -0.58632      1.94538      6.49323         0.005881     -0.005056     -0.000182
     -0.54711      1.96711      3.32843        -0.007699      0.006037     -0.011536
      0.72389     -1.93102      8.20370        -0.007575     -0.000537     -0.004069
      0.75615     -1.92823     11.41970        -0.010332      0.000761     -0.007705
      0.86181     -5.00384      8.29971        -0.014388     -0.002262      0.021414
      2.04971      0.25794      3.40131        -0.035862      0.009804     -0.006411
      4.91085      1.88227      6.47449        -0.009457     -0.003032     -0.009103
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71460812 eV

  ML energy  without entropy=     -320.71460812  ML energy(sigma->0) =     -320.71460812

      MLFF:  cpu time      0.0107: real time      0.0198
     LOOP+:  cpu time      0.0107: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.22950162 E(eV): -.32071461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1233  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88518   -13.51215   -14.72316     0.41598    -1.22125    -0.51186
  in kB     -27.64996   -26.90713   -29.31864     0.82835    -2.43190    -1.01929
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.96 kB
  Total+kin.   -27.650     -26.907     -29.319       0.828      -2.432      -1.019
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09740      0.25534      6.51265        -0.028090     -0.003718     -0.004150
      0.40651     -4.00334      4.78531         0.048003      0.041652      0.005770
      1.44647     -3.08351      4.71666         0.168779     -0.103261     -0.004171
      1.13498     -1.98829      4.77838         0.087061     -0.006269     -0.011926
     -2.00260      3.62707      8.64690         0.040058     -0.061479      0.003105
      2.10713     -3.24366      5.58671         0.029794     -0.049084      0.003766
     -5.04687     -1.68770      9.73573        -0.005966     -0.005714      0.003624
     -4.22986     -3.35363      7.84188        -0.011255      0.003490     -0.001451
     -3.35567     -0.84575      7.87162        -0.008451      0.002289      0.002063
     -1.78070      0.14022      9.79154        -0.010752      0.009340     -0.002289
     -1.76263      1.36999      2.44708        -0.019693     -0.001983      0.017862
     -1.74185      1.14763      7.35876        -0.002284     -0.002916     -0.008994
     -0.93463      1.81223      4.90189         0.023982     -0.000890     -0.000635
     -0.81719      3.51941      6.93219        -0.007079     -0.002919      0.008093
     -0.75089     -1.32611      7.78797        -0.005188      0.001792      0.007548
     -0.53178     -1.03601     11.88295        -0.005696      0.004346     -0.007936
     -4.41743      2.11696      9.67568        -0.034006      0.160457      0.011132
      0.70316     -3.49785      7.68841        -0.013599     -0.003667      0.009238
      0.83253      5.57826      6.67477        -0.002321     -0.008071     -0.005295
      0.78826      1.15079      2.92480         0.000190      0.018202     -0.028253
      0.89608     -1.84527      9.81333         0.006453      0.005740     -0.002724
      0.88211      1.45811      6.85990         0.001558      0.007449      0.023514
      1.44887     -4.94374      9.80511         0.019604      0.002278      0.002402
      1.91568     -1.18500      7.46666        -0.003876     -0.002130     -0.004866
      1.79240     -0.36085      4.86852        -0.070177     -0.008852     -0.008895
     -2.08920      1.07714     12.21078        -0.022726     -0.000626     -0.004071
     -5.86538     -1.31149      7.24220        -0.010596      0.000496      0.004518
     -1.76794      5.90445      7.25031         0.005062      0.006911      0.004681
     -0.59475     -5.69832      8.23469        -0.008974     -0.007802      0.060064
      3.67843      0.90739      6.65086        -0.010576     -0.005632     -0.043207
      4.53439      3.40825      6.96923        -0.013775     -0.001327     -0.009481
     -4.62524     -1.81188      8.16761        -0.015425      0.004285      0.003432
     -1.88659     -0.24047      8.19920        -0.014103      0.002832     -0.002709
     -1.87913     -0.30030     11.36356        -0.016067      0.001262     -0.006846
     -0.68452      5.05185      6.40145        -0.010364     -0.002096      0.004668
     -0.58631      1.94538      6.49323         0.005877     -0.005061     -0.000202
     -0.54712      1.96712      3.32842        -0.007707      0.006043     -0.011556
      0.72388     -1.93102      8.20369        -0.007587     -0.000538     -0.004060
      0.75613     -1.92823     11.41969        -0.010355      0.000758     -0.007705
      0.86179     -5.00384      8.29974        -0.014428     -0.002270      0.021421
      2.04966      0.25796      3.40130        -0.035834      0.009725     -0.006357
      4.91084      1.88227      6.47448        -0.009472     -0.003043     -0.009119
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71510922 eV

  ML energy  without entropy=     -320.71510922  ML energy(sigma->0) =     -320.71510922

      MLFF:  cpu time      0.0099: real time      0.0191
     LOOP+:  cpu time      0.0099: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.23151024 E(eV): -.32071511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1234  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88649   -13.51501   -14.72334     0.41427    -1.22069    -0.51207
  in kB     -27.65257   -26.91282   -29.31901     0.82495    -2.43078    -1.01970
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.96 kB
  Total+kin.   -27.652     -26.913     -29.319       0.825      -2.431      -1.020
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09735      0.25533      6.51265        -0.028051     -0.003786     -0.004234
      0.40668     -4.00320      4.78533         0.048174      0.041604      0.005779
      1.44706     -3.08387      4.71664         0.168725     -0.103142     -0.004026
      1.13619     -1.98838      4.77822         0.086874     -0.006340     -0.011820
     -2.00204      3.62621      8.64694         0.040010     -0.061297      0.003121
      2.10755     -3.24434      5.58676         0.029804     -0.049022      0.003778
     -5.04688     -1.68772      9.73574        -0.005981     -0.005749      0.003618
     -4.22989     -3.35362      7.84188        -0.011271      0.003490     -0.001493
     -3.35569     -0.84574      7.87162        -0.008469      0.002293      0.002076
     -1.78073      0.14024      9.79153        -0.010756      0.009359     -0.002292
     -1.76268      1.36999      2.44713        -0.019705     -0.001986      0.017862
     -1.74186      1.14762      7.35874        -0.002302     -0.002924     -0.009014
     -0.93457      1.81223      4.90189         0.023966     -0.000866     -0.000649
     -0.81721      3.51941      6.93221        -0.007018     -0.002929      0.008065
     -0.75091     -1.32610      7.78799        -0.005205      0.001783      0.007561
     -0.53179     -1.03600     11.88293        -0.005711      0.004347     -0.007945
     -4.41752      2.11738      9.67571        -0.033901      0.160614      0.011094
      0.70313     -3.49786      7.68843        -0.013602     -0.003666      0.009240
      0.83253      5.57824      6.67476        -0.002327     -0.008067     -0.005313
      0.78826      1.15084      2.92473         0.000187      0.018171     -0.028196
      0.89610     -1.84526      9.81333         0.006453      0.005736     -0.002721
      0.88212      1.45813      6.85996         0.001544      0.007386      0.023477
      1.44892     -4.94373      9.80512         0.019613      0.002273      0.002396
      1.91567     -1.18500      7.46665        -0.003876     -0.002126     -0.004838
      1.79221     -0.36087      4.86849        -0.069884     -0.008978     -0.008902
     -2.08926      1.07714     12.21077        -0.022751     -0.000617     -0.004084
     -5.86541     -1.31149      7.24221        -0.010618      0.000501      0.004528
     -1.76793      5.90447      7.25032         0.005044      0.006900      0.004647
     -0.59478     -5.69834      8.23485        -0.008992     -0.007784      0.060026
      3.67840      0.90738      6.65075        -0.010576     -0.005630     -0.043205
      4.53436      3.40824      6.96920        -0.013783     -0.001331     -0.009490
     -4.62526     -1.81188      8.16761        -0.015452      0.004277      0.003425
     -1.88661     -0.24046      8.19919        -0.014126      0.002835     -0.002709
     -1.87916     -0.30030     11.36355        -0.016093      0.001274     -0.006851
     -0.68453      5.05185      6.40145        -0.010365     -0.002115      0.004655
     -0.58630      1.94537      6.49323         0.005872     -0.005066     -0.000223
     -0.54714      1.96713      3.32840        -0.007715      0.006049     -0.011576
      0.72387     -1.93102      8.20369        -0.007599     -0.000539     -0.004051
      0.75612     -1.92823     11.41968        -0.010378      0.000756     -0.007705
      0.86177     -5.00384      8.29978        -0.014468     -0.002277      0.021428
      2.04961      0.25797      3.40129        -0.035806      0.009646     -0.006303
      4.91082      1.88226      6.47446        -0.009486     -0.003054     -0.009135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71561032 eV

  ML energy  without entropy=     -320.71561032  ML energy(sigma->0) =     -320.71561032

      MLFF:  cpu time      0.0103: real time      0.0127
     LOOP+:  cpu time      0.0103: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.23351970 E(eV): -.32071561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1235  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88781   -13.51787   -14.72353     0.41258    -1.22012    -0.51228
  in kB     -27.65520   -26.91853   -29.31938     0.82158    -2.42966    -1.02012
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.96 kB
  Total+kin.   -27.655     -26.918     -29.319       0.822      -2.430      -1.020
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09731      0.25533      6.51264        -0.028011     -0.003854     -0.004318
      0.40684     -4.00305      4.78535         0.048344      0.041555      0.005789
      1.44765     -3.08423      4.71663         0.168669     -0.103021     -0.003879
      1.13741     -1.98846      4.77805         0.086684     -0.006410     -0.011713
     -2.00149      3.62536      8.64698         0.039962     -0.061113      0.003137
      2.10796     -3.24503      5.58681         0.029814     -0.048960      0.003790
     -5.04690     -1.68773      9.73575        -0.005996     -0.005785      0.003612
     -4.22992     -3.35361      7.84188        -0.011287      0.003490     -0.001536
     -3.35571     -0.84574      7.87163        -0.008487      0.002297      0.002089
     -1.78076      0.14027      9.79153        -0.010761      0.009378     -0.002295
     -1.76273      1.36998      2.44718        -0.019717     -0.001989      0.017863
     -1.74186      1.14761      7.35872        -0.002319     -0.002933     -0.009034
     -0.93451      1.81223      4.90189         0.023950     -0.000843     -0.000662
     -0.81723      3.51940      6.93223        -0.006956     -0.002939      0.008036
     -0.75092     -1.32610      7.78801        -0.005222      0.001774      0.007574
     -0.53181     -1.03598     11.88291        -0.005726      0.004348     -0.007954
     -4.41761      2.11780      9.67574        -0.033795      0.160768      0.011056
      0.70309     -3.49786      7.68846        -0.013605     -0.003664      0.009241
      0.83252      5.57822      6.67474        -0.002333     -0.008063     -0.005331
      0.78826      1.15089      2.92465         0.000183      0.018138     -0.028139
      0.89612     -1.84524      9.81332         0.006452      0.005733     -0.002717
      0.88212      1.45815      6.86002         0.001531      0.007322      0.023439
      1.44897     -4.94373      9.80513         0.019622      0.002268      0.002390
      1.91566     -1.18501      7.46664        -0.003876     -0.002122     -0.004810
      1.79203     -0.36089      4.86847        -0.069589     -0.009104     -0.008908
     -2.08932      1.07713     12.21076        -0.022775     -0.000609     -0.004097
     -5.86544     -1.31148      7.24222        -0.010639      0.000507      0.004537
     -1.76792      5.90448      7.25033         0.005026      0.006888      0.004612
     -0.59480     -5.69836      8.23500        -0.009010     -0.007766      0.059987
      3.67837      0.90736      6.65064        -0.010576     -0.005629     -0.043203
      4.53432      3.40824      6.96918        -0.013792     -0.001335     -0.009498
     -4.62528     -1.81187      8.16762        -0.015479      0.004270      0.003419
     -1.88664     -0.24046      8.19919        -0.014149      0.002838     -0.002710
     -1.87918     -0.30030     11.36354        -0.016120      0.001286     -0.006857
     -0.68455      5.05185      6.40146        -0.010367     -0.002133      0.004642
     -0.58629      1.94536      6.49323         0.005868     -0.005072     -0.000243
     -0.54715      1.96714      3.32838        -0.007723      0.006054     -0.011596
      0.72386     -1.93102      8.20368        -0.007610     -0.000540     -0.004041
      0.75610     -1.92823     11.41967        -0.010401      0.000754     -0.007705
      0.86175     -5.00385      8.29981        -0.014508     -0.002285      0.021435
      2.04955      0.25798      3.40128        -0.035777      0.009565     -0.006249
      4.91081      1.88226      6.47445        -0.009500     -0.003064     -0.009151
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71611142 eV

  ML energy  without entropy=     -320.71611142  ML energy(sigma->0) =     -320.71611142

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.23553004 E(eV): -.32071611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1236  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88914   -13.52074   -14.72370     0.41089    -1.21955    -0.51250
  in kB     -27.65785   -26.92425   -29.31973     0.81821    -2.42853    -1.02055
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.97 kB
  Total+kin.   -27.658     -26.924     -29.320       0.818      -2.429      -1.021
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09727      0.25532      6.51264        -0.027969     -0.003923     -0.004402
      0.40701     -4.00291      4.78537         0.048515      0.041505      0.005798
      1.44824     -3.08459      4.71662         0.168610     -0.102897     -0.003731
      1.13862     -1.98855      4.77788         0.086491     -0.006480     -0.011607
     -2.00093      3.62450      8.64703         0.039914     -0.060927      0.003153
      2.10838     -3.24571      5.58686         0.029823     -0.048896      0.003802
     -5.04692     -1.68775      9.73576        -0.006011     -0.005820      0.003605
     -4.22995     -3.35360      7.84187        -0.011303      0.003490     -0.001579
     -3.35573     -0.84573      7.87163        -0.008506      0.002301      0.002103
     -1.78079      0.14029      9.79152        -0.010765      0.009397     -0.002298
     -1.76278      1.36998      2.44722        -0.019728     -0.001992      0.017863
     -1.74187      1.14760      7.35869        -0.002337     -0.002941     -0.009053
     -0.93444      1.81222      4.90188         0.023933     -0.000819     -0.000676
     -0.81725      3.51939      6.93225        -0.006894     -0.002950      0.008007
     -0.75093     -1.32610      7.78803        -0.005239      0.001765      0.007586
     -0.53182     -1.03597     11.88289        -0.005742      0.004349     -0.007963
     -4.41770      2.11822      9.67577        -0.033688      0.160921      0.011017
      0.70306     -3.49787      7.68848        -0.013608     -0.003663      0.009243
      0.83252      5.57820      6.67473        -0.002339     -0.008059     -0.005349
      0.78826      1.15094      2.92458         0.000180      0.018105     -0.028080
      0.89613     -1.84523      9.81331         0.006451      0.005729     -0.002714
      0.88212      1.45817      6.86009         0.001518      0.007257      0.023400
      1.44902     -4.94372      9.80513         0.019631      0.002263      0.002384
      1.91565     -1.18501      7.46663        -0.003877     -0.002118     -0.004782
      1.79185     -0.36092      4.86845        -0.069292     -0.009230     -0.008915
     -2.08938      1.07713     12.21075        -0.022798     -0.000600     -0.004110
     -5.86546     -1.31148      7.24223        -0.010661      0.000512      0.004547
     -1.76790      5.90450      7.25035         0.005008      0.006876      0.004578
     -0.59482     -5.69838      8.23516        -0.009027     -0.007748      0.059947
      3.67834      0.90735      6.65052        -0.010575     -0.005627     -0.043199
      4.53429      3.40824      6.96915        -0.013801     -0.001339     -0.009507
     -4.62531     -1.81187      8.16762        -0.015506      0.004262      0.003411
     -1.88666     -0.24045      8.19918        -0.014171      0.002840     -0.002710
     -1.87920     -0.30029     11.36353        -0.016146      0.001298     -0.006863
     -0.68457      5.05184      6.40147        -0.010368     -0.002151      0.004629
     -0.58629      1.94535      6.49323         0.005863     -0.005077     -0.000263
     -0.54716      1.96715      3.32836        -0.007730      0.006059     -0.011615
      0.72384     -1.93102      8.20368        -0.007622     -0.000541     -0.004031
      0.75609     -1.92823     11.41966        -0.010423      0.000751     -0.007705
      0.86173     -5.00385      8.29984        -0.014548     -0.002292      0.021441
      2.04950      0.25800      3.40127        -0.035747      0.009485     -0.006194
      4.91079      1.88225      6.47444        -0.009515     -0.003075     -0.009167
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71661250 eV

  ML energy  without entropy=     -320.71661250  ML energy(sigma->0) =     -320.71661250

      MLFF:  cpu time      0.0104: real time      0.0134
     LOOP+:  cpu time      0.0104: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.23754125 E(eV): -.32071661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1237  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89048   -13.52362   -14.72388     0.40921    -1.21898    -0.51272
  in kB     -27.66052   -26.92998   -29.32008     0.81487    -2.42738    -1.02099
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.97 kB
  Total+kin.   -27.660     -26.930     -29.320       0.815      -2.427      -1.021
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09722      0.25532      6.51263        -0.027926     -0.003992     -0.004486
      0.40718     -4.00276      4.78539         0.048684      0.041453      0.005808
      1.44883     -3.08495      4.71660         0.168548     -0.102771     -0.003583
      1.13984     -1.98864      4.77772         0.086297     -0.006549     -0.011500
     -2.00037      3.62364      8.64707         0.039865     -0.060739      0.003170
      2.10880     -3.24640      5.58692         0.029833     -0.048831      0.003814
     -5.04693     -1.68776      9.73577        -0.006027     -0.005855      0.003599
     -4.22998     -3.35359      7.84187        -0.011319      0.003490     -0.001622
     -3.35576     -0.84572      7.87164        -0.008524      0.002306      0.002116
     -1.78081      0.14032      9.79152        -0.010769      0.009416     -0.002301
     -1.76283      1.36997      2.44727        -0.019740     -0.001995      0.017862
     -1.74188      1.14760      7.35867        -0.002355     -0.002949     -0.009073
     -0.93438      1.81222      4.90188         0.023916     -0.000796     -0.000690
     -0.81726      3.51938      6.93227        -0.006831     -0.002961      0.007977
     -0.75095     -1.32609      7.78805        -0.005256      0.001755      0.007599
     -0.53184     -1.03596     11.88286        -0.005757      0.004350     -0.007972
     -4.41778      2.11865      9.67580        -0.033578      0.161071      0.010977
      0.70302     -3.49788      7.68850        -0.013611     -0.003662      0.009244
      0.83251      5.57818      6.67472        -0.002345     -0.008055     -0.005367
      0.78826      1.15098      2.92451         0.000177      0.018071     -0.028021
      0.89615     -1.84521      9.81331         0.006450      0.005725     -0.002710
      0.88213      1.45819      6.86015         0.001505      0.007192      0.023361
      1.44908     -4.94372      9.80514         0.019639      0.002258      0.002378
      1.91564     -1.18502      7.46661        -0.003877     -0.002115     -0.004755
      1.79166     -0.36094      4.86842        -0.068994     -0.009356     -0.008920
     -2.08944      1.07713     12.21074        -0.022822     -0.000591     -0.004124
     -5.86549     -1.31148      7.24225        -0.010682      0.000518      0.004557
     -1.76789      5.90452      7.25036         0.004989      0.006864      0.004544
     -0.59485     -5.69840      8.23532        -0.009045     -0.007729      0.059906
      3.67832      0.90733      6.65041        -0.010575     -0.005625     -0.043195
      4.53425      3.40823      6.96913        -0.013810     -0.001343     -0.009515
     -4.62533     -1.81186      8.16763        -0.015533      0.004254      0.003404
     -1.88668     -0.24045      8.19918        -0.014194      0.002843     -0.002711
     -1.87923     -0.30029     11.36352        -0.016173      0.001311     -0.006869
     -0.68458      5.05184      6.40147        -0.010369     -0.002169      0.004615
     -0.58628      1.94535      6.49323         0.005858     -0.005083     -0.000284
     -0.54717      1.96716      3.32835        -0.007737      0.006063     -0.011635
      0.72383     -1.93102      8.20367        -0.007633     -0.000542     -0.004022
      0.75607     -1.92823     11.41965        -0.010446      0.000749     -0.007704
      0.86171     -5.00385      8.29987        -0.014587     -0.002300      0.021447
      2.04945      0.25801      3.40126        -0.035716      0.009403     -0.006138
      4.91078      1.88225      6.47442        -0.009529     -0.003085     -0.009182
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71711357 eV

  ML energy  without entropy=     -320.71711357  ML energy(sigma->0) =     -320.71711357

      MLFF:  cpu time      0.0099: real time      0.0596
     LOOP+:  cpu time      0.0099: real time      0.0596

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.23955335 E(eV): -.32071711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1238  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89183   -13.52651   -14.72405     0.40753    -1.21840    -0.51294
  in kB     -27.66320   -26.93573   -29.32042     0.81154    -2.42623    -1.02143
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.97 kB
  Total+kin.   -27.663     -26.936     -29.320       0.811      -2.426      -1.021
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09718      0.25531      6.51262        -0.027882     -0.004061     -0.004570
      0.40735     -4.00261      4.78541         0.048854      0.041400      0.005819
      1.44942     -3.08531      4.71659         0.168484     -0.102643     -0.003433
      1.14105     -1.98873      4.77756         0.086100     -0.006618     -0.011393
     -1.99981      3.62279      8.64711         0.039816     -0.060549      0.003186
      2.10922     -3.24708      5.58697         0.029842     -0.048765      0.003826
     -5.04695     -1.68778      9.73578        -0.006042     -0.005890      0.003592
     -4.23001     -3.35358      7.84187        -0.011335      0.003489     -0.001665
     -3.35578     -0.84572      7.87164        -0.008542      0.002310      0.002129
     -1.78084      0.14034      9.79151        -0.010774      0.009435     -0.002304
     -1.76288      1.36997      2.44732        -0.019751     -0.001997      0.017862
     -1.74188      1.14759      7.35864        -0.002373     -0.002957     -0.009092
     -0.93432      1.81222      4.90188         0.023898     -0.000774     -0.000703
     -0.81728      3.51938      6.93230        -0.006768     -0.002971      0.007947
     -0.75096     -1.32609      7.78807        -0.005273      0.001746      0.007611
     -0.53185     -1.03595     11.88284        -0.005773      0.004350     -0.007981
     -4.41787      2.11907      9.67582        -0.033467      0.161220      0.010938
      0.70298     -3.49789      7.68853        -0.013614     -0.003660      0.009246
      0.83250      5.57816      6.67470        -0.002352     -0.008050     -0.005385
      0.78826      1.15103      2.92443         0.000173      0.018036     -0.027962
      0.89617     -1.84520      9.81330         0.006449      0.005722     -0.002707
      0.88213      1.45821      6.86021         0.001491      0.007127      0.023322
      1.44913     -4.94371      9.80514         0.019646      0.002253      0.002372
      1.91563     -1.18502      7.46660        -0.003878     -0.002111     -0.004727
      1.79148     -0.36097      4.86840        -0.068694     -0.009481     -0.008925
     -2.08950      1.07713     12.21073        -0.022845     -0.000583     -0.004137
     -5.86552     -1.31148      7.24226        -0.010704      0.000523      0.004566
     -1.76788      5.90454      7.25037         0.004971      0.006852      0.004509
     -0.59487     -5.69842      8.23548        -0.009062     -0.007711      0.059863
      3.67829      0.90732      6.65030        -0.010574     -0.005623     -0.043191
      4.53421      3.40823      6.96910        -0.013819     -0.001347     -0.009524
     -4.62535     -1.81185      8.16763        -0.015561      0.004247      0.003397
     -1.88670     -0.24044      8.19918        -0.014217      0.002845     -0.002712
     -1.87925     -0.30029     11.36351        -0.016199      0.001324     -0.006875
     -0.68460      5.05184      6.40148        -0.010370     -0.002188      0.004601
     -0.58627      1.94534      6.49323         0.005854     -0.005089     -0.000304
     -0.54718      1.96717      3.32833        -0.007744      0.006067     -0.011654
      0.72382     -1.93102      8.20366        -0.007645     -0.000542     -0.004011
      0.75606     -1.92823     11.41963        -0.010469      0.000746     -0.007704
      0.86168     -5.00386      8.29990        -0.014627     -0.002307      0.021453
      2.04939      0.25803      3.40125        -0.035685      0.009321     -0.006082
      4.91077      1.88224      6.47441        -0.009543     -0.003095     -0.009198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71761461 eV

  ML energy  without entropy=     -320.71761461  ML energy(sigma->0) =     -320.71761461

      MLFF:  cpu time      0.0098: real time      0.0275
     LOOP+:  cpu time      0.0098: real time      0.0275

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.24156635 E(eV): -.32071761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1239  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89318   -13.52940   -14.72422     0.40587    -1.21782    -0.51317
  in kB     -27.66589   -26.94149   -29.32075     0.80822    -2.42507    -1.02189
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.98 kB
  Total+kin.   -27.666     -26.941     -29.321       0.808      -2.425      -1.022
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09714      0.25530      6.51261        -0.027837     -0.004131     -0.004654
      0.40752     -4.00247      4.78543         0.049023      0.041346      0.005829
      1.45001     -3.08567      4.71658         0.168417     -0.102511     -0.003282
      1.14227     -1.98883      4.77740         0.085900     -0.006687     -0.011286
     -1.99924      3.62193      8.64716         0.039767     -0.060357      0.003203
      2.10964     -3.24777      5.58702         0.029851     -0.048698      0.003839
     -5.04696     -1.68779      9.73579        -0.006057     -0.005925      0.003585
     -4.23004     -3.35357      7.84186        -0.011351      0.003489     -0.001708
     -3.35580     -0.84571      7.87165        -0.008560      0.002314      0.002142
     -1.78087      0.14037      9.79150        -0.010778      0.009454     -0.002307
     -1.76294      1.36996      2.44737        -0.019762     -0.002000      0.017861
     -1.74189      1.14758      7.35862        -0.002391     -0.002966     -0.009112
     -0.93425      1.81222      4.90188         0.023881     -0.000751     -0.000717
     -0.81730      3.51937      6.93232        -0.006704     -0.002982      0.007916
     -0.75097     -1.32608      7.78809        -0.005290      0.001737      0.007624
     -0.53187     -1.03594     11.88282        -0.005788      0.004351     -0.007990
     -4.41796      2.11950      9.67585        -0.033354      0.161366      0.010898
      0.70295     -3.49790      7.68855        -0.013617     -0.003658      0.009247
      0.83250      5.57813      6.67469        -0.002358     -0.008045     -0.005403
      0.78826      1.15108      2.92436         0.000170      0.018001     -0.027901
      0.89618     -1.84518      9.81329         0.006448      0.005718     -0.002703
      0.88214      1.45823      6.86027         0.001478      0.007061      0.023281
      1.44918     -4.94370      9.80515         0.019654      0.002248      0.002365
      1.91562     -1.18503      7.46659        -0.003878     -0.002108     -0.004700
      1.79130     -0.36099      4.86838        -0.068392     -0.009607     -0.008930
     -2.08956      1.07713     12.21072        -0.022868     -0.000574     -0.004150
     -5.86555     -1.31148      7.24227        -0.010725      0.000528      0.004576
     -1.76786      5.90456      7.25038         0.004952      0.006839      0.004475
     -0.59489     -5.69844      8.23563        -0.009079     -0.007692      0.059819
      3.67826      0.90730      6.65018        -0.010573     -0.005621     -0.043185
      4.53418      3.40823      6.96908        -0.013828     -0.001351     -0.009532
     -4.62538     -1.81185      8.16764        -0.015588      0.004239      0.003389
     -1.88672     -0.24044      8.19917        -0.014239      0.002848     -0.002713
     -1.87928     -0.30029     11.36350        -0.016225      0.001336     -0.006880
     -0.68461      5.05183      6.40149        -0.010370     -0.002206      0.004586
     -0.58626      1.94533      6.49323         0.005849     -0.005095     -0.000325
     -0.54719      1.96718      3.32831        -0.007751      0.006071     -0.011673
      0.72381     -1.93102      8.20366        -0.007656     -0.000543     -0.004001
      0.75604     -1.92822     11.41962        -0.010493      0.000744     -0.007703
      0.86166     -5.00386      8.29994        -0.014667     -0.002315      0.021458
      2.04934      0.25804      3.40124        -0.035652      0.009239     -0.006026
      4.91075      1.88224      6.47439        -0.009557     -0.003105     -0.009213
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71811563 eV

  ML energy  without entropy=     -320.71811563  ML energy(sigma->0) =     -320.71811563

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.24358027 E(eV): -.32071812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1240  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89454   -13.53230   -14.72438     0.40421    -1.21723    -0.51340
  in kB     -27.66859   -26.94726   -29.32108     0.80492    -2.42391    -1.02235
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.98 kB
  Total+kin.   -27.668     -26.947     -29.321       0.805      -2.424      -1.022
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09709      0.25530      6.51261        -0.027790     -0.004201     -0.004738
      0.40769     -4.00232      4.78545         0.049192      0.041292      0.005840
      1.45061     -3.08604      4.71656         0.168347     -0.102377     -0.003131
      1.14348     -1.98892      4.77723         0.085698     -0.006755     -0.011178
     -1.99868      3.62108      8.64720         0.039716     -0.060163      0.003219
      2.11006     -3.24846      5.58708         0.029859     -0.048630      0.003851
     -5.04698     -1.68781      9.73580        -0.006073     -0.005960      0.003578
     -4.23007     -3.35356      7.84186        -0.011367      0.003488     -0.001751
     -3.35582     -0.84571      7.87166        -0.008578      0.002318      0.002155
     -1.78090      0.14039      9.79150        -0.010783      0.009473     -0.002310
     -1.76299      1.36996      2.44741        -0.019773     -0.002002      0.017860
     -1.74190      1.14757      7.35860        -0.002409     -0.002974     -0.009131
     -0.93419      1.81222      4.90188         0.023863     -0.000729     -0.000731
     -0.81732      3.51936      6.93234        -0.006640     -0.002994      0.007884
     -0.75099     -1.32608      7.78811        -0.005307      0.001728      0.007636
     -0.53188     -1.03593     11.88280        -0.005804      0.004352     -0.007999
     -4.41805      2.11992      9.67588        -0.033240      0.161510      0.010857
      0.70291     -3.49791      7.68858        -0.013620     -0.003657      0.009249
      0.83249      5.57811      6.67467        -0.002364     -0.008040     -0.005421
      0.78826      1.15113      2.92428         0.000166      0.017964     -0.027840
      0.89620     -1.84517      9.81328         0.006447      0.005714     -0.002700
      0.88214      1.45824      6.86033         0.001464      0.006995      0.023241
      1.44923     -4.94370      9.80516         0.019661      0.002243      0.002359
      1.91561     -1.18503      7.46658        -0.003879     -0.002106     -0.004673
      1.79112     -0.36102      4.86835        -0.068090     -0.009732     -0.008934
     -2.08962      1.07713     12.21071        -0.022891     -0.000565     -0.004163
     -5.86558     -1.31148      7.24228        -0.010747      0.000534      0.004585
     -1.76785      5.90457      7.25039         0.004933      0.006826      0.004440
     -0.59492     -5.69846      8.23579        -0.009096     -0.007674      0.059774
      3.67823      0.90729      6.65007        -0.010571     -0.005619     -0.043179
      4.53414      3.40822      6.96905        -0.013836     -0.001355     -0.009540
     -4.62540     -1.81184      8.16764        -0.015615      0.004230      0.003382
     -1.88674     -0.24044      8.19917        -0.014262      0.002850     -0.002713
     -1.87930     -0.30029     11.36349        -0.016251      0.001349     -0.006886
     -0.68463      5.05183      6.40149        -0.010371     -0.002224      0.004572
     -0.58625      1.94532      6.49323         0.005845     -0.005101     -0.000345
     -0.54721      1.96719      3.32829        -0.007757      0.006074     -0.011692
      0.72380     -1.93102      8.20365        -0.007668     -0.000544     -0.003991
      0.75602     -1.92822     11.41961        -0.010516      0.000742     -0.007702
      0.86164     -5.00386      8.29997        -0.014706     -0.002322      0.021463
      2.04929      0.25806      3.40124        -0.035618      0.009155     -0.005969
      4.91074      1.88223      6.47438        -0.009571     -0.003115     -0.009228
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71861661 eV

  ML energy  without entropy=     -320.71861661  ML energy(sigma->0) =     -320.71861661

      MLFF:  cpu time      0.0107: real time      0.0126
     LOOP+:  cpu time      0.0107: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.24559510 E(eV): -.32071862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1241  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89585   -13.53521   -14.72452     0.40255    -1.21665    -0.51362
  in kB     -27.67121   -26.95304   -29.32137     0.80161    -2.42274    -1.02278
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.98 kB
  Total+kin.   -27.671     -26.953     -29.321       0.802      -2.423      -1.023
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09705      0.25529      6.51260        -0.027750     -0.004270     -0.004825
      0.40787     -4.00218      4.78547         0.049361      0.041236      0.005852
      1.45120     -3.08640      4.71655         0.168274     -0.102240     -0.002978
      1.14470     -1.98901      4.77708         0.085502     -0.006825     -0.011067
     -1.99812      3.62023      8.64725         0.039666     -0.059967      0.003235
      2.11048     -3.24915      5.58713         0.029867     -0.048560      0.003863
     -5.04700     -1.68782      9.73581        -0.006088     -0.005994      0.003571
     -4.23010     -3.35355      7.84185        -0.011383      0.003487     -0.001794
     -3.35585     -0.84570      7.87166        -0.008596      0.002322      0.002168
     -1.78093      0.14042      9.79149        -0.010787      0.009491     -0.002313
     -1.76304      1.36995      2.44746        -0.019783     -0.002004      0.017858
     -1.74190      1.14757      7.35857        -0.002427     -0.002982     -0.009150
     -0.93413      1.81221      4.90188         0.023845     -0.000707     -0.000744
     -0.81734      3.51935      6.93236        -0.006576     -0.003005      0.007852
     -0.75100     -1.32607      7.78813        -0.005324      0.001719      0.007649
     -0.53190     -1.03591     11.88278        -0.005820      0.004353     -0.008008
     -4.41814      2.12035      9.67591        -0.033124      0.161651      0.010816
      0.70288     -3.49792      7.68860        -0.013623     -0.003655      0.009250
      0.83249      5.57809      6.67466        -0.002370     -0.008035     -0.005438
      0.78826      1.15117      2.92421         0.000163      0.017927     -0.027778
      0.89622     -1.84515      9.81328         0.006446      0.005711     -0.002696
      0.88214      1.45826      6.86039         0.001451      0.006928      0.023200
      1.44928     -4.94369      9.80516         0.019667      0.002238      0.002353
      1.91560     -1.18504      7.46656        -0.003880     -0.002103     -0.004646
      1.79094     -0.36104      4.86833        -0.067785     -0.009857     -0.008938
     -2.08968      1.07712     12.21069        -0.022913     -0.000556     -0.004176
     -5.86560     -1.31148      7.24229        -0.010768      0.000539      0.004595
     -1.76784      5.90459      7.25041         0.004915      0.006812      0.004406
     -0.59494     -5.69848      8.23595        -0.009113     -0.007655      0.059728
      3.67820      0.90727      6.64995        -0.010569     -0.005616     -0.043172
      4.53410      3.40822      6.96903        -0.013845     -0.001359     -0.009549
     -4.62542     -1.81183      8.16765        -0.015642      0.004222      0.003374
     -1.88676     -0.24043      8.19916        -0.014284      0.002853     -0.002714
     -1.87933     -0.30028     11.36348        -0.016277      0.001362     -0.006892
     -0.68464      5.05183      6.40150        -0.010371     -0.002242      0.004556
     -0.58624      1.94532      6.49323         0.005840     -0.005108     -0.000366
     -0.54722      1.96720      3.32828        -0.007763      0.006078     -0.011711
      0.72379     -1.93102      8.20365        -0.007679     -0.000545     -0.003980
      0.75601     -1.92822     11.41960        -0.010539      0.000739     -0.007702
      0.86162     -5.00387      8.30000        -0.014746     -0.002330      0.021468
      2.04923      0.25807      3.40123        -0.035584      0.009072     -0.005912
      4.91072      1.88223      6.47437        -0.009585     -0.003125     -0.009244
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71911757 eV

  ML energy  without entropy=     -320.71911757  ML energy(sigma->0) =     -320.71911757

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.24761087 E(eV): -.32071912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1242  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89722   -13.53812   -14.72468     0.40091    -1.21605    -0.51386
  in kB     -27.67393   -26.95885   -29.32167     0.79833    -2.42156    -1.02326
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.98 kB
  Total+kin.   -27.674     -26.959     -29.322       0.798      -2.422      -1.023
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09700      0.25528      6.51259        -0.027701     -0.004340     -0.004909
      0.40804     -4.00203      4.78549         0.049530      0.041180      0.005863
      1.45180     -3.08676      4.71654         0.168199     -0.102101     -0.002825
      1.14591     -1.98911      4.77692         0.085295     -0.006891     -0.010959
     -1.99756      3.61937      8.64729         0.039615     -0.059769      0.003252
      2.11090     -3.24984      5.58719         0.029876     -0.048490      0.003876
     -5.04701     -1.68784      9.73582        -0.006104     -0.006028      0.003563
     -4.23013     -3.35354      7.84185        -0.011398      0.003486     -0.001838
     -3.35587     -0.84569      7.87167        -0.008614      0.002326      0.002181
     -1.78096      0.14044      9.79149        -0.010791      0.009510     -0.002316
     -1.76309      1.36995      2.44751        -0.019794     -0.002006      0.017857
     -1.74191      1.14756      7.35855        -0.002446     -0.002991     -0.009170
     -0.93406      1.81221      4.90187         0.023826     -0.000685     -0.000758
     -0.81735      3.51934      6.93238        -0.006511     -0.003016      0.007819
     -0.75102     -1.32607      7.78815        -0.005341      0.001709      0.007661
     -0.53191     -1.03590     11.88276        -0.005835      0.004354     -0.008016
     -4.41823      2.12078      9.67594        -0.033007      0.161790      0.010775
      0.70284     -3.49793      7.68863        -0.013626     -0.003653      0.009251
      0.83248      5.57807      6.67464        -0.002377     -0.008029     -0.005456
      0.78826      1.15122      2.92414         0.000159      0.017889     -0.027715
      0.89624     -1.84514      9.81327         0.006444      0.005707     -0.002692
      0.88215      1.45828      6.86046         0.001437      0.006860      0.023158
      1.44933     -4.94369      9.80517         0.019674      0.002232      0.002346
      1.91559     -1.18505      7.46655        -0.003880     -0.002100     -0.004619
      1.79075     -0.36107      4.86830        -0.067479     -0.009981     -0.008941
     -2.08974      1.07712     12.21068        -0.022935     -0.000546     -0.004189
     -5.86563     -1.31147      7.24231        -0.010790      0.000544      0.004604
     -1.76783      5.90461      7.25042         0.004896      0.006798      0.004371
     -0.59497     -5.69850      8.23611        -0.009130     -0.007636      0.059681
      3.67818      0.90726      6.64984        -0.010568     -0.005614     -0.043165
      4.53407      3.40821      6.96900        -0.013853     -0.001364     -0.009557
     -4.62545     -1.81183      8.16765        -0.015669      0.004213      0.003366
     -1.88678     -0.24043      8.19916        -0.014306      0.002855     -0.002715
     -1.87935     -0.30028     11.36347        -0.016303      0.001376     -0.006898
     -0.68466      5.05182      6.40151        -0.010371     -0.002261      0.004541
     -0.58623      1.94531      6.49323         0.005835     -0.005115     -0.000386
     -0.54723      1.96720      3.32826        -0.007770      0.006080     -0.011730
      0.72378     -1.93103      8.20364        -0.007691     -0.000546     -0.003970
      0.75599     -1.92822     11.41959        -0.010563      0.000737     -0.007701
      0.86160     -5.00387      8.30003        -0.014785     -0.002337      0.021472
      2.04918      0.25808      3.40122        -0.035549      0.008987     -0.005854
      4.91071      1.88222      6.47435        -0.009599     -0.003135     -0.009259
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.71961849 eV

  ML energy  without entropy=     -320.71961849  ML energy(sigma->0) =     -320.71961849

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.24962761 E(eV): -.32071962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1243  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89859   -13.54104   -14.72482     0.39927    -1.21545    -0.51410
  in kB     -27.67665   -26.96466   -29.32196     0.79508    -2.42036    -1.02375
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.99 kB
  Total+kin.   -27.677     -26.965     -29.322       0.795      -2.420      -1.024
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09696      0.25528      6.51258        -0.027652     -0.004411     -0.004994
      0.40822     -4.00188      4.78551         0.049699      0.041122      0.005875
      1.45240     -3.08712      4.71653         0.168121     -0.101960     -0.002670
      1.14712     -1.98921      4.77676         0.085087     -0.006958     -0.010849
     -1.99699      3.61852      8.64734         0.039563     -0.059570      0.003268
      2.11133     -3.25053      5.58724         0.029883     -0.048418      0.003888
     -5.04703     -1.68786      9.73583        -0.006119     -0.006063      0.003555
     -4.23016     -3.35353      7.84184        -0.011414      0.003485     -0.001881
     -3.35589     -0.84569      7.87167        -0.008632      0.002330      0.002194
     -1.78099      0.14047      9.79148        -0.010796      0.009529     -0.002319
     -1.76315      1.36994      2.44755        -0.019804     -0.002008      0.017854
     -1.74191      1.14755      7.35852        -0.002464     -0.002999     -0.009189
     -0.93400      1.81221      4.90187         0.023808     -0.000664     -0.000772
     -0.81737      3.51934      6.93240        -0.006445     -0.003028      0.007786
     -0.75103     -1.32606      7.78817        -0.005358      0.001700      0.007673
     -0.53193     -1.03589     11.88274        -0.005851      0.004355     -0.008025
     -4.41832      2.12121      9.67597        -0.032889      0.161927      0.010733
      0.70280     -3.49794      7.68865        -0.013629     -0.003651      0.009252
      0.83247      5.57805      6.67463        -0.002383     -0.008023     -0.005474
      0.78826      1.15127      2.92406         0.000155      0.017850     -0.027652
      0.89625     -1.84512      9.81326         0.006443      0.005703     -0.002689
      0.88215      1.45830      6.86052         0.001424      0.006792      0.023116
      1.44939     -4.94368      9.80518         0.019680      0.002227      0.002340
      1.91558     -1.18505      7.46654        -0.003881     -0.002098     -0.004592
      1.79057     -0.36109      4.86828        -0.067171     -0.010105     -0.008944
     -2.08980      1.07712     12.21067        -0.022957     -0.000537     -0.004202
     -5.86566     -1.31147      7.24232        -0.010811      0.000550      0.004613
     -1.76781      5.90463      7.25043         0.004876      0.006784      0.004336
     -0.59499     -5.69852      8.23627        -0.009147     -0.007617      0.059633
      3.67815      0.90724      6.64972        -0.010565     -0.005612     -0.043156
      4.53403      3.40821      6.96898        -0.013862     -0.001368     -0.009565
     -4.62547     -1.81182      8.16766        -0.015696      0.004205      0.003358
     -1.88681     -0.24042      8.19916        -0.014329      0.002857     -0.002716
     -1.87937     -0.30028     11.36346        -0.016329      0.001389     -0.006904
     -0.68468      5.05182      6.40151        -0.010371     -0.002279      0.004525
     -0.58622      1.94530      6.49322         0.005831     -0.005122     -0.000407
     -0.54724      1.96721      3.32824        -0.007776      0.006083     -0.011748
      0.72376     -1.93103      8.20363        -0.007703     -0.000547     -0.003959
      0.75598     -1.92822     11.41958        -0.010586      0.000735     -0.007700
      0.86157     -5.00387      8.30007        -0.014825     -0.002344      0.021476
      2.04912      0.25810      3.40121        -0.035513      0.008902     -0.005796
      4.91069      1.88222      6.47434        -0.009613     -0.003144     -0.009274
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72011938 eV

  ML energy  without entropy=     -320.72011938  ML energy(sigma->0) =     -320.72011938

      MLFF:  cpu time      0.0100: real time      0.0159
     LOOP+:  cpu time      0.0100: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.25164534 E(eV): -.32072012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1244  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89995   -13.54394   -14.72496     0.39763    -1.21484    -0.51436
  in kB     -27.67938   -26.97044   -29.32223     0.79181    -2.41914    -1.02425
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.99 kB
  Total+kin.   -27.679     -26.970     -29.322       0.792      -2.419      -1.024
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09692      0.25527      6.51258        -0.027602     -0.004482     -0.005078
      0.40839     -4.00174      4.78553         0.049867      0.041064      0.005887
      1.45299     -3.08749      4.71652         0.168040     -0.101816     -0.002514
      1.14834     -1.98931      4.77660         0.084876     -0.007024     -0.010740
     -1.99643      3.61767      8.64739         0.039513     -0.059372      0.003282
      2.11175     -3.25122      5.58730         0.029891     -0.048345      0.003900
     -5.04704     -1.68787      9.73584        -0.006135     -0.006097      0.003548
     -4.23019     -3.35352      7.84184        -0.011429      0.003484     -0.001924
     -3.35592     -0.84568      7.87168        -0.008650      0.002334      0.002207
     -1.78101      0.14049      9.79147        -0.010800      0.009547     -0.002322
     -1.76320      1.36994      2.44760        -0.019813     -0.002010      0.017852
     -1.74192      1.14754      7.35850        -0.002483     -0.003007     -0.009208
     -0.93394      1.81221      4.90187         0.023789     -0.000642     -0.000786
     -0.81739      3.51933      6.93242        -0.006381     -0.003035      0.007754
     -0.75105     -1.32606      7.78819        -0.005374      0.001691      0.007685
     -0.53194     -1.03588     11.88272        -0.005866      0.004356     -0.008034
     -4.41840      2.12164      9.67600        -0.032769      0.162061      0.010691
      0.70277     -3.49795      7.68868        -0.013632     -0.003649      0.009253
      0.83247      5.57803      6.67461        -0.002389     -0.008017     -0.005492
      0.78826      1.15132      2.92399         0.000151      0.017811     -0.027587
      0.89627     -1.84511      9.81326         0.006441      0.005699     -0.002685
      0.88216      1.45832      6.86058         0.001410      0.006723      0.023073
      1.44944     -4.94368      9.80518         0.019685      0.002222      0.002333
      1.91556     -1.18506      7.46653        -0.003882     -0.002096     -0.004565
      1.79039     -0.36112      4.86826        -0.066862     -0.010230     -0.008947
     -2.08986      1.07712     12.21066        -0.022979     -0.000528     -0.004215
     -5.86569     -1.31147      7.24233        -0.010832      0.000555      0.004623
     -1.76780      5.90465      7.25044         0.004857      0.006769      0.004302
     -0.59502     -5.69854      8.23643        -0.009163     -0.007598      0.059583
      3.67812      0.90723      6.64961        -0.010563     -0.005609     -0.043147
      4.53399      3.40821      6.96895        -0.013870     -0.001372     -0.009574
     -4.62549     -1.81181      8.16766        -0.015723      0.004196      0.003350
     -1.88683     -0.24042      8.19915        -0.014351      0.002860     -0.002717
     -1.87940     -0.30028     11.36345        -0.016355      0.001403     -0.006910
     -0.68469      5.05182      6.40152        -0.010370     -0.002297      0.004509
     -0.58622      1.94529      6.49322         0.005826     -0.005130     -0.000428
     -0.54725      1.96722      3.32822        -0.007781      0.006085     -0.011766
      0.72375     -1.93103      8.20363        -0.007714     -0.000548     -0.003948
      0.75596     -1.92822     11.41956        -0.010610      0.000732     -0.007698
      0.86155     -5.00388      8.30010        -0.014864     -0.002352      0.021480
      2.04907      0.25811      3.40120        -0.035476      0.008816     -0.005738
      4.91068      1.88221      6.47432        -0.009627     -0.003153     -0.009289
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72062022 eV

  ML energy  without entropy=     -320.72062022  ML energy(sigma->0) =     -320.72062022

      MLFF:  cpu time      0.0098: real time      0.0151
     LOOP+:  cpu time      0.0098: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.25366406 E(eV): -.32072062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1245  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90133   -13.54687   -14.72509     0.39601    -1.21423    -0.51461
  in kB     -27.68211   -26.97627   -29.32250     0.78858    -2.41793    -1.02475
  external pressure =      -27.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.99 kB
  Total+kin.   -27.682     -26.976     -29.322       0.789      -2.418      -1.025
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09687      0.25526      6.51257        -0.027551     -0.004553     -0.005163
      0.40857     -4.00159      4.78556         0.050036      0.041005      0.005900
      1.45359     -3.08785      4.71651         0.167956     -0.101669     -0.002358
      1.14955     -1.98940      4.77645         0.084665     -0.007091     -0.010630
     -1.99587      3.61682      8.64743         0.039460     -0.059169      0.003299
      2.11218     -3.25191      5.58735         0.029898     -0.048272      0.003913
     -5.04706     -1.68789      9.73585        -0.006151     -0.006130      0.003540
     -4.23022     -3.35351      7.84183        -0.011444      0.003483     -0.001968
     -3.35594     -0.84568      7.87168        -0.008668      0.002338      0.002220
     -1.78104      0.14052      9.79147        -0.010804      0.009566     -0.002326
     -1.76325      1.36993      2.44765        -0.019823     -0.002011      0.017849
     -1.74193      1.14753      7.35847        -0.002501     -0.003015     -0.009228
     -0.93387      1.81221      4.90187         0.023769     -0.000621     -0.000800
     -0.81741      3.51932      6.93244        -0.006315     -0.003047      0.007720
     -0.75106     -1.32605      7.78821        -0.005391      0.001682      0.007697
     -0.53196     -1.03587     11.88269        -0.005882      0.004357     -0.008043
     -4.41849      2.12208      9.67603        -0.032648      0.162193      0.010648
      0.70273     -3.49796      7.68870        -0.013635     -0.003647      0.009254
      0.83246      5.57801      6.67460        -0.002396     -0.008011     -0.005509
      0.78827      1.15136      2.92391         0.000147      0.017771     -0.027522
      0.89629     -1.84509      9.81325         0.006439      0.005695     -0.002681
      0.88216      1.45834      6.86064         0.001397      0.006654      0.023030
      1.44949     -4.94367      9.80519         0.019690      0.002216      0.002326
      1.91555     -1.18506      7.46651        -0.003882     -0.002094     -0.004538
      1.79021     -0.36115      4.86823        -0.066552     -0.010353     -0.008949
     -2.08992      1.07712     12.21065        -0.023000     -0.000518     -0.004227
     -5.86572     -1.31147      7.24234        -0.010854      0.000560      0.004632
     -1.76779      5.90467      7.25045         0.004838      0.006754      0.004267
     -0.59504     -5.69856      8.23659        -0.009180     -0.007579      0.059532
      3.67809      0.90721      6.64949        -0.010560     -0.005607     -0.043137
      4.53396      3.40820      6.96893        -0.013878     -0.001376     -0.009582
     -4.62552     -1.81181      8.16767        -0.015750      0.004187      0.003342
     -1.88685     -0.24041      8.19915        -0.014373      0.002862     -0.002718
     -1.87942     -0.30028     11.36344        -0.016381      0.001416     -0.006915
     -0.68471      5.05181      6.40153        -0.010370     -0.002315      0.004492
     -0.58621      1.94528      6.49322         0.005822     -0.005137     -0.000449
     -0.54726      1.96723      3.32821        -0.007787      0.006087     -0.011784
      0.72374     -1.93103      8.20362        -0.007726     -0.000548     -0.003937
      0.75594     -1.92822     11.41955        -0.010633      0.000730     -0.007697
      0.86153     -5.00388      8.30013        -0.014903     -0.002359      0.021483
      2.04902      0.25812      3.40119        -0.035438      0.008729     -0.005679
      4.91066      1.88221      6.47431        -0.009641     -0.003163     -0.009304
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72112101 eV

  ML energy  without entropy=     -320.72112101  ML energy(sigma->0) =     -320.72112101

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.25568375 E(eV): -.32072112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1246  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90271   -13.54981   -14.72523     0.39439    -1.21361    -0.51486
  in kB     -27.68486   -26.98212   -29.32276     0.78537    -2.41670    -1.02525
  external pressure =      -28.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.00 kB
  Total+kin.   -27.685     -26.982     -29.323       0.785      -2.417      -1.025
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09683      0.25526      6.51256        -0.027500     -0.004624     -0.005248
      0.40875     -4.00144      4.78558         0.050204      0.040945      0.005913
      1.45419     -3.08821      4.71650         0.167869     -0.101519     -0.002201
      1.15077     -1.98951      4.77630         0.084452     -0.007157     -0.010519
     -1.99530      3.61597      8.64748         0.039407     -0.058964      0.003316
      2.11261     -3.25260      5.58741         0.029905     -0.048197      0.003925
     -5.04708     -1.68791      9.73586        -0.006166     -0.006164      0.003532
     -4.23025     -3.35351      7.84183        -0.011460      0.003482     -0.002011
     -3.35596     -0.84567      7.87169        -0.008686      0.002342      0.002233
     -1.78107      0.14054      9.79146        -0.010808      0.009585     -0.002329
     -1.76331      1.36993      2.44770        -0.019832     -0.002013      0.017846
     -1.74193      1.14753      7.35845        -0.002520     -0.003024     -0.009247
     -0.93381      1.81220      4.90187         0.023750     -0.000600     -0.000814
     -0.81742      3.51931      6.93246        -0.006249     -0.003059      0.007686
     -0.75107     -1.32605      7.78823        -0.005408      0.001673      0.007709
     -0.53198     -1.03586     11.88267        -0.005898      0.004358     -0.008051
     -4.41858      2.12251      9.67606        -0.032525      0.162322      0.010605
      0.70269     -3.49797      7.68873        -0.013637     -0.003645      0.009255
      0.83245      5.57799      6.67459        -0.002402     -0.008004     -0.005527
      0.78827      1.15141      2.92384         0.000143      0.017729     -0.027457
      0.89631     -1.84508      9.81324         0.006437      0.005691     -0.002677
      0.88216      1.45835      6.86070         0.001383      0.006585      0.022986
      1.44955     -4.94366      9.80519         0.019695      0.002211      0.002320
      1.91554     -1.18507      7.46650        -0.003883     -0.002092     -0.004512
      1.79004     -0.36117      4.86821        -0.066240     -0.010477     -0.008950
     -2.08999      1.07712     12.21064        -0.023021     -0.000509     -0.004240
     -5.86575     -1.31147      7.24236        -0.010875      0.000565      0.004641
     -1.76777      5.90468      7.25046         0.004818      0.006739      0.004232
     -0.59506     -5.69858      8.23675        -0.009196     -0.007560      0.059480
      3.67806      0.90720      6.64938        -0.010557     -0.005604     -0.043127
      4.53392      3.40820      6.96890        -0.013886     -0.001380     -0.009591
     -4.62554     -1.81180      8.16767        -0.015777      0.004177      0.003334
     -1.88687     -0.24041      8.19914        -0.014395      0.002864     -0.002719
     -1.87945     -0.30027     11.36343        -0.016406      0.001430     -0.006921
     -0.68472      5.05181      6.40154        -0.010369     -0.002333      0.004475
     -0.58620      1.94528      6.49322         0.005817     -0.005145     -0.000470
     -0.54728      1.96724      3.32819        -0.007792      0.006088     -0.011802
      0.72373     -1.93103      8.20362        -0.007737     -0.000549     -0.003926
      0.75593     -1.92822     11.41954        -0.010657      0.000728     -0.007696
      0.86151     -5.00389      8.30016        -0.014943     -0.002366      0.021486
      2.04896      0.25814      3.40118        -0.035399      0.008642     -0.005619
      4.91065      1.88220      6.47430        -0.009655     -0.003172     -0.009319
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72162176 eV

  ML energy  without entropy=     -320.72162176  ML energy(sigma->0) =     -320.72162176

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.25770448 E(eV): -.32072162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1247  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90411   -13.55277   -14.72549     0.39278    -1.21294    -0.51510
  in kB     -27.68766   -26.98802   -29.32329     0.78215    -2.41537    -1.02574
  external pressure =      -28.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.00 kB
  Total+kin.   -27.688     -26.988     -29.323       0.782      -2.415      -1.026
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09679      0.25525      6.51255        -0.027448     -0.004696     -0.005334
      0.40893     -4.00130      4.78560         0.050372      0.040884      0.005926
      1.45479     -3.08858      4.71649         0.167783     -0.101368     -0.002041
      1.15198     -1.98961      4.77614         0.084237     -0.007223     -0.010408
     -1.99474      3.61513      8.64753         0.039347     -0.058768      0.003360
      2.11303     -3.25329      5.58746         0.029912     -0.048120      0.003938
     -5.04709     -1.68792      9.73587        -0.006182     -0.006197      0.003523
     -4.23028     -3.35350      7.84182        -0.011475      0.003480     -0.002055
     -3.35599     -0.84566      7.87170        -0.008704      0.002346      0.002245
     -1.78110      0.14057      9.79145        -0.010813      0.009603     -0.002332
     -1.76336      1.36992      2.44775        -0.019842     -0.002014      0.017843
     -1.74194      1.14752      7.35842        -0.002539     -0.003032     -0.009266
     -0.93375      1.81220      4.90186         0.023730     -0.000579     -0.000828
     -0.81744      3.51930      6.93248        -0.006182     -0.003070      0.007651
     -0.75109     -1.32605      7.78825        -0.005425      0.001663      0.007720
     -0.53199     -1.03584     11.88265        -0.005914      0.004359     -0.008060
     -4.41867      2.12295      9.67608        -0.032404      0.162450      0.010559
      0.70266     -3.49798      7.68875        -0.013640     -0.003643      0.009256
      0.83245      5.57796      6.67457        -0.002409     -0.007997     -0.005545
      0.78827      1.15146      2.92377         0.000138      0.017687     -0.027390
      0.89632     -1.84506      9.81323         0.006435      0.005687     -0.002673
      0.88217      1.45837      6.86077         0.001369      0.006514      0.022942
      1.44960     -4.94366      9.80520         0.019700      0.002205      0.002313
      1.91553     -1.18507      7.46649        -0.003884     -0.002091     -0.004485
      1.78986     -0.36120      4.86818        -0.065926     -0.010600     -0.008951
     -2.09005      1.07712     12.21063        -0.023041     -0.000499     -0.004253
     -5.86578     -1.31147      7.24237        -0.010897      0.000570      0.004650
     -1.76776      5.90470      7.25048         0.004798      0.006723      0.004197
     -0.59509     -5.69860      8.23691        -0.009213     -0.007540      0.059427
      3.67803      0.90718      6.64926        -0.010554     -0.005601     -0.043116
      4.53388      3.40820      6.96888        -0.013894     -0.001383     -0.009599
     -4.62557     -1.81179      8.16768        -0.015803      0.004168      0.003325
     -1.88689     -0.24041      8.19914        -0.014417      0.002866     -0.002720
     -1.87947     -0.30027     11.36342        -0.016432      0.001444     -0.006927
     -0.68474      5.05181      6.40154        -0.010368     -0.002351      0.004457
     -0.58619      1.94527      6.49322         0.005813     -0.005153     -0.000491
     -0.54729      1.96725      3.32817        -0.007797      0.006089     -0.011820
      0.72372     -1.93103      8.20361        -0.007749     -0.000550     -0.003914
      0.75591     -1.92822     11.41953        -0.010681      0.000726     -0.007694
      0.86148     -5.00389      8.30020        -0.014975     -0.002363      0.021461
      2.04891      0.25815      3.40117        -0.035360      0.008554     -0.005559
      4.91063      1.88220      6.47428        -0.009669     -0.003181     -0.009333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72212246 eV

  ML energy  without entropy=     -320.72212246  ML energy(sigma->0) =     -320.72212246

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.25972624 E(eV): -.32072212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1248  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90550   -13.55571   -14.72560     0.39118    -1.21232    -0.51536
  in kB     -27.69041   -26.99388   -29.32352     0.77896    -2.41412    -1.02626
  external pressure =      -28.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.00 kB
  Total+kin.   -27.690     -26.994     -29.324       0.779      -2.414      -1.026
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09674      0.25524      6.51254        -0.027395     -0.004767     -0.005419
      0.40911     -4.00115      4.78562         0.050539      0.040822      0.005940
      1.45540     -3.08894      4.71649         0.167688     -0.101213     -0.001877
      1.15319     -1.98971      4.77599         0.084021     -0.007289     -0.010297
     -1.99417      3.61428      8.64758         0.039296     -0.058561      0.003371
      2.11346     -3.25398      5.58752         0.029918     -0.048043      0.003951
     -5.04711     -1.68794      9.73588        -0.006198     -0.006230      0.003515
     -4.23031     -3.35349      7.84182        -0.011490      0.003479     -0.002098
     -3.35601     -0.84566      7.87170        -0.008722      0.002350      0.002258
     -1.78113      0.14059      9.79145        -0.010817      0.009622     -0.002335
     -1.76341      1.36992      2.44779        -0.019850     -0.002015      0.017839
     -1.74195      1.14751      7.35840        -0.002558     -0.003040     -0.009285
     -0.93368      1.81220      4.90186         0.023709     -0.000559     -0.000842
     -0.81746      3.51929      6.93250        -0.006115     -0.003081      0.007615
     -0.75110     -1.32604      7.78827        -0.005442      0.001654      0.007732
     -0.53201     -1.03583     11.88263        -0.005929      0.004360     -0.008069
     -4.41875      2.12338      9.67611        -0.032278      0.162575      0.010515
      0.70262     -3.49799      7.68878        -0.013643     -0.003641      0.009256
      0.83244      5.57794      6.67456        -0.002416     -0.007990     -0.005562
      0.78827      1.15151      2.92369         0.000134      0.017645     -0.027323
      0.89634     -1.84505      9.81323         0.006433      0.005683     -0.002669
      0.88217      1.45839      6.86083         0.001356      0.006444      0.022897
      1.44965     -4.94365      9.80521         0.019704      0.002199      0.002306
      1.91552     -1.18508      7.46648        -0.003885     -0.002089     -0.004459
      1.78968     -0.36123      4.86816        -0.065612     -0.010723     -0.008951
     -2.09011      1.07711     12.21062        -0.023062     -0.000490     -0.004266
     -5.86581     -1.31147      7.24238        -0.010918      0.000576      0.004659
     -1.76775      5.90472      7.25049         0.004779      0.006707      0.004162
     -0.59511     -5.69862      8.23707        -0.009229     -0.007521      0.059373
      3.67801      0.90717      6.64915        -0.010551     -0.005598     -0.043103
      4.53384      3.40819      6.96885        -0.013902     -0.001387     -0.009607
     -4.62559     -1.81179      8.16768        -0.015830      0.004158      0.003317
     -1.88692     -0.24040      8.19914        -0.014438      0.002868     -0.002721
     -1.87950     -0.30027     11.36341        -0.016457      0.001458     -0.006933
     -0.68475      5.05180      6.40155        -0.010367     -0.002370      0.004440
     -0.58618      1.94526      6.49322         0.005808     -0.005162     -0.000512
     -0.54730      1.96726      3.32815        -0.007802      0.006090     -0.011837
      0.72371     -1.93103      8.20360        -0.007761     -0.000551     -0.003902
      0.75590     -1.92821     11.41952        -0.010705      0.000724     -0.007693
      0.86146     -5.00389      8.30023        -0.015014     -0.002371      0.021464
      2.04885      0.25816      3.40116        -0.035319      0.008466     -0.005499
      4.91062      1.88220      6.47427        -0.009682     -0.003189     -0.009348
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72262311 eV

  ML energy  without entropy=     -320.72262311  ML energy(sigma->0) =     -320.72262311

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.26174906 E(eV): -.32072262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1249  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90688   -13.55866   -14.72571     0.38958    -1.21169    -0.51563
  in kB     -27.69317   -26.99976   -29.32373     0.77578    -2.41287    -1.02679
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.01 kB
  Total+kin.   -27.693     -27.000     -29.324       0.776      -2.413      -1.027
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09670      0.25523      6.51254        -0.027342     -0.004838     -0.005505
      0.40929     -4.00100      4.78564         0.050706      0.040759      0.005954
      1.45600     -3.08931      4.71648         0.167590     -0.101055     -0.001713
      1.15441     -1.98981      4.77584         0.083803     -0.007354     -0.010185
     -1.99360      3.61343      8.64762         0.039245     -0.058352      0.003382
      2.11390     -3.25468      5.58758         0.029925     -0.047964      0.003964
     -5.04713     -1.68796      9.73589        -0.006214     -0.006263      0.003506
     -4.23034     -3.35348      7.84181        -0.011505      0.003477     -0.002142
     -3.35603     -0.84565      7.87171        -0.008740      0.002353      0.002271
     -1.78116      0.14062      9.79144        -0.010821      0.009640     -0.002339
     -1.76347      1.36991      2.44784        -0.019859     -0.002016      0.017836
     -1.74196      1.14750      7.35837        -0.002577     -0.003048     -0.009304
     -0.93362      1.81220      4.90186         0.023689     -0.000539     -0.000856
     -0.81747      3.51929      6.93253        -0.006047     -0.003092      0.007579
     -0.75112     -1.32604      7.78829        -0.005458      0.001645      0.007744
     -0.53202     -1.03582     11.88261        -0.005945      0.004361     -0.008077
     -4.41884      2.12382      9.67614        -0.032151      0.162697      0.010471
      0.70258     -3.49800      7.68880        -0.013646     -0.003638      0.009257
      0.83243      5.57792      6.67454        -0.002422     -0.007982     -0.005580
      0.78827      1.15156      2.92362         0.000129      0.017601     -0.027255
      0.89636     -1.84503      9.81322         0.006431      0.005679     -0.002665
      0.88217      1.45841      6.86089         0.001342      0.006372      0.022852
      1.44970     -4.94365      9.80521         0.019707      0.002194      0.002298
      1.91551     -1.18509      7.46647        -0.003886     -0.002088     -0.004433
      1.78950     -0.36126      4.86814        -0.065295     -0.010845     -0.008951
     -2.09017      1.07711     12.21060        -0.023081     -0.000480     -0.004280
     -5.86584     -1.31146      7.24239        -0.010939      0.000581      0.004668
     -1.76773      5.90474      7.25050         0.004759      0.006691      0.004127
     -0.59514     -5.69864      8.23723        -0.009244     -0.007501      0.059317
      3.67798      0.90715      6.64903        -0.010547     -0.005596     -0.043091
      4.53381      3.40819      6.96882        -0.013910     -0.001391     -0.009615
     -4.62561     -1.81178      8.16769        -0.015857      0.004149      0.003308
     -1.88694     -0.24040      8.19913        -0.014460      0.002871     -0.002723
     -1.87953     -0.30027     11.36340        -0.016483      0.001473     -0.006939
     -0.68477      5.05180      6.40156        -0.010366     -0.002388      0.004422
     -0.58617      1.94525      6.49322         0.005804     -0.005170     -0.000533
     -0.54731      1.96727      3.32813        -0.007807      0.006091     -0.011855
      0.72369     -1.93103      8.20360        -0.007772     -0.000551     -0.003890
      0.75588     -1.92821     11.41951        -0.010728      0.000722     -0.007691
      0.86144     -5.00390      8.30026        -0.015053     -0.002378      0.021467
      2.04880      0.25818      3.40116        -0.035278      0.008377     -0.005439
      4.91061      1.88219      6.47425        -0.009696     -0.003198     -0.009363
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72312370 eV

  ML energy  without entropy=     -320.72312370  ML energy(sigma->0) =     -320.72312370

      MLFF:  cpu time      0.0098: real time      0.0147
     LOOP+:  cpu time      0.0098: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.26377297 E(eV): -.32072312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1250  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90827   -13.56162   -14.72582     0.38799    -1.21105    -0.51590
  in kB     -27.69594   -27.00564   -29.32394     0.77262    -2.41160    -1.02732
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.01 kB
  Total+kin.   -27.696     -27.006     -29.324       0.773      -2.412      -1.027
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09665      0.25523      6.51253        -0.027288     -0.004910     -0.005591
      0.40947     -4.00086      4.78566         0.050873      0.040695      0.005969
      1.45661     -3.08967      4.71647         0.167490     -0.100895     -0.001548
      1.15562     -1.98992      4.77570         0.083584     -0.007419     -0.010073
     -1.99304      3.61259      8.64767         0.039194     -0.058141      0.003393
      2.11433     -3.25537      5.58763         0.029930     -0.047885      0.003978
     -5.04714     -1.68797      9.73590        -0.006230     -0.006296      0.003497
     -4.23037     -3.35347      7.84181        -0.011519      0.003475     -0.002186
     -3.35606     -0.84564      7.87171        -0.008757      0.002357      0.002284
     -1.78119      0.14065      9.79144        -0.010825      0.009658     -0.002342
     -1.76352      1.36990      2.44789        -0.019867     -0.002017      0.017831
     -1.74196      1.14749      7.35835        -0.002596     -0.003056     -0.009323
     -0.93355      1.81220      4.90186         0.023668     -0.000519     -0.000870
     -0.81749      3.51928      6.93255        -0.005979     -0.003103      0.007543
     -0.75113     -1.32603      7.78831        -0.005475      0.001636      0.007755
     -0.53204     -1.03581     11.88259        -0.005961      0.004362     -0.008086
     -4.41893      2.12426      9.67617        -0.032022      0.162817      0.010426
      0.70255     -3.49801      7.68883        -0.013648     -0.003636      0.009257
      0.83243      5.57790      6.67453        -0.002429     -0.007974     -0.005598
      0.78827      1.15160      2.92354         0.000125      0.017557     -0.027186
      0.89637     -1.84501      9.81321         0.006429      0.005675     -0.002661
      0.88218      1.45842      6.86095         0.001328      0.006301      0.022806
      1.44976     -4.94364      9.80522         0.019710      0.002188      0.002290
      1.91550     -1.18509      7.46645        -0.003887     -0.002088     -0.004407
      1.78932     -0.36129      4.86811        -0.064978     -0.010967     -0.008951
     -2.09023      1.07711     12.21059        -0.023101     -0.000471     -0.004293
     -5.86587     -1.31146      7.24241        -0.010961      0.000586      0.004677
     -1.76772      5.90476      7.25051         0.004739      0.006674      0.004092
     -0.59516     -5.69866      8.23739        -0.009260     -0.007481      0.059260
      3.67795      0.90714      6.64891        -0.010543     -0.005593     -0.043077
      4.53377      3.40818      6.96880        -0.013918     -0.001395     -0.009623
     -4.62564     -1.81178      8.16769        -0.015884      0.004139      0.003299
     -1.88696     -0.24039      8.19913        -0.014482      0.002873     -0.002724
     -1.87955     -0.30026     11.36339        -0.016508      0.001487     -0.006945
     -0.68479      5.05180      6.40156        -0.010364     -0.002407      0.004403
     -0.58616      1.94525      6.49322         0.005799     -0.005179     -0.000554
     -0.54732      1.96728      3.32811        -0.007811      0.006091     -0.011872
      0.72368     -1.93103      8.20359        -0.007784     -0.000552     -0.003878
      0.75586     -1.92821     11.41949        -0.010752      0.000719     -0.007689
      0.86141     -5.00390      8.30030        -0.015093     -0.002386      0.021469
      2.04874      0.25819      3.40115        -0.035236      0.008287     -0.005378
      4.91059      1.88219      6.47424        -0.009709     -0.003206     -0.009378
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72362423 eV

  ML energy  without entropy=     -320.72362423  ML energy(sigma->0) =     -320.72362423

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.26579798 E(eV): -.32072362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1251  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90967   -13.56458   -14.72592     0.38641    -1.21041    -0.51617
  in kB     -27.69872   -27.01153   -29.32415     0.76947    -2.41033    -1.02786
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.01 kB
  Total+kin.   -27.699     -27.011     -29.324       0.769      -2.410      -1.028
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09661      0.25522      6.51252        -0.027234     -0.004982     -0.005677
      0.40966     -4.00071      4.78568         0.051040      0.040630      0.005984
      1.45721     -3.09004      4.71647         0.167388     -0.100733     -0.001384
      1.15683     -1.99003      4.77555         0.083362     -0.007483     -0.009959
     -1.99247      3.61174      8.64772         0.039140     -0.057928      0.003406
      2.11476     -3.25606      5.58769         0.029936     -0.047804      0.003991
     -5.04716     -1.68799      9.73590        -0.006247     -0.006329      0.003488
     -4.23040     -3.35346      7.84180        -0.011534      0.003473     -0.002230
     -3.35608     -0.84564      7.87172        -0.008775      0.002361      0.002297
     -1.78122      0.14067      9.79143        -0.010829      0.009677     -0.002345
     -1.76357      1.36990      2.44794        -0.019875     -0.002017      0.017827
     -1.74197      1.14748      7.35832        -0.002615     -0.003064     -0.009342
     -0.93349      1.81220      4.90185         0.023647     -0.000499     -0.000884
     -0.81751      3.51927      6.93257        -0.005911     -0.003114      0.007506
     -0.75115     -1.32603      7.78834        -0.005492      0.001626      0.007766
     -0.53206     -1.03580     11.88256        -0.005977      0.004363     -0.008094
     -4.41902      2.12470      9.67620        -0.031892      0.162933      0.010380
      0.70251     -3.49802      7.68885        -0.013651     -0.003633      0.009257
      0.83242      5.57788      6.67451        -0.002436     -0.007967     -0.005615
      0.78827      1.15165      2.92347         0.000120      0.017512     -0.027117
      0.89639     -1.84500      9.81320         0.006426      0.005671     -0.002656
      0.88218      1.45844      6.86101         0.001315      0.006228      0.022759
      1.44981     -4.94363      9.80523         0.019713      0.002182      0.002283
      1.91549     -1.18510      7.46644        -0.003888     -0.002087     -0.004381
      1.78915     -0.36132      4.86809        -0.064659     -0.011089     -0.008950
     -2.09030      1.07711     12.21058        -0.023120     -0.000461     -0.004306
     -5.86590     -1.31146      7.24242        -0.010982      0.000591      0.004686
     -1.76771      5.90477      7.25052         0.004718      0.006656      0.004057
     -0.59519     -5.69868      8.23755        -0.009276     -0.007462      0.059202
      3.67792      0.90712      6.64880        -0.010539     -0.005590     -0.043063
      4.53373      3.40818      6.96877        -0.013926     -0.001398     -0.009632
     -4.62566     -1.81177      8.16770        -0.015910      0.004129      0.003290
     -1.88698     -0.24039      8.19912        -0.014503      0.002875     -0.002725
     -1.87958     -0.30026     11.36338        -0.016533      0.001501     -0.006951
     -0.68480      5.05179      6.40157        -0.010362     -0.002425      0.004384
     -0.58615      1.94524      6.49322         0.005795     -0.005188     -0.000575
     -0.54734      1.96729      3.32810        -0.007815      0.006090     -0.011889
      0.72367     -1.93103      8.20359        -0.007796     -0.000552     -0.003866
      0.75585     -1.92821     11.41948        -0.010777      0.000717     -0.007687
      0.86139     -5.00390      8.30033        -0.015132     -0.002394      0.021471
      2.04869      0.25820      3.40114        -0.035192      0.008197     -0.005316
      4.91058      1.88218      6.47422        -0.009723     -0.003215     -0.009392
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72412470 eV

  ML energy  without entropy=     -320.72412470  ML energy(sigma->0) =     -320.72412470

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.26782406 E(eV): -.32072412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1252  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91107   -13.56754   -14.72602     0.38484    -1.20977    -0.51644
  in kB     -27.70150   -27.01743   -29.32434     0.76634    -2.40904    -1.02840
  external pressure =      -28.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.01 kB
  Total+kin.   -27.701     -27.017     -29.324       0.766      -2.409      -1.028
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09657      0.25521      6.51251        -0.027179     -0.005053     -0.005763
      0.40984     -4.00056      4.78570         0.051206      0.040565      0.005999
      1.45782     -3.09040      4.71646         0.167284     -0.100569     -0.001220
      1.15804     -1.99013      4.77540         0.083139     -0.007546     -0.009846
     -1.99190      3.61090      8.64777         0.039086     -0.057714      0.003421
      2.11520     -3.25676      5.58775         0.029941     -0.047722      0.004005
     -5.04718     -1.68801      9.73591        -0.006263     -0.006362      0.003479
     -4.23044     -3.35345      7.84179        -0.011548      0.003471     -0.002274
     -3.35610     -0.84563      7.87173        -0.008793      0.002364      0.002309
     -1.78125      0.14070      9.79142        -0.010833      0.009695     -0.002349
     -1.76363      1.36989      2.44799        -0.019883     -0.002018      0.017822
     -1.74198      1.14748      7.35830        -0.002634     -0.003073     -0.009361
     -0.93342      1.81220      4.90185         0.023626     -0.000480     -0.000898
     -0.81752      3.51926      6.93259        -0.005843     -0.003125      0.007469
     -0.75116     -1.32602      7.78836        -0.005508      0.001617      0.007778
     -0.53207     -1.03579     11.88254        -0.005993      0.004364     -0.008103
     -4.41910      2.12515      9.67623        -0.031762      0.163047      0.010334
      0.70247     -3.49803      7.68888        -0.013654     -0.003630      0.009257
      0.83241      5.57786      6.67450        -0.002442     -0.007958     -0.005633
      0.78827      1.15170      2.92340         0.000115      0.017466     -0.027047
      0.89641     -1.84498      9.81320         0.006424      0.005667     -0.002652
      0.88219      1.45846      6.86108         0.001301      0.006155      0.022712
      1.44986     -4.94363      9.80523         0.019715      0.002176      0.002275
      1.91548     -1.18510      7.46643        -0.003889     -0.002086     -0.004355
      1.78897     -0.36135      4.86806        -0.064338     -0.011210     -0.008948
     -2.09036      1.07711     12.21057        -0.023139     -0.000451     -0.004319
     -5.86593     -1.31146      7.24243        -0.011003      0.000596      0.004695
     -1.76770      5.90479      7.25053         0.004698      0.006639      0.004022
     -0.59521     -5.69870      8.23771        -0.009291     -0.007442      0.059143
      3.67789      0.90711      6.64868        -0.010534     -0.005586     -0.043047
      4.53369      3.40818      6.96875        -0.013934     -0.001402     -0.009640
     -4.62569     -1.81176      8.16770        -0.015937      0.004118      0.003281
     -1.88701     -0.24038      8.19912        -0.014525      0.002877     -0.002727
     -1.87960     -0.30026     11.36337        -0.016558      0.001516     -0.006957
     -0.68482      5.05179      6.40158        -0.010361     -0.002443      0.004365
     -0.58614      1.94523      6.49322         0.005790     -0.005198     -0.000597
     -0.54735      1.96730      3.32808        -0.007819      0.006090     -0.011906
      0.72366     -1.93103      8.20358        -0.007807     -0.000553     -0.003854
      0.75583     -1.92821     11.41947        -0.010801      0.000715     -0.007685
      0.86137     -5.00391      8.30036        -0.015170     -0.002401      0.021473
      2.04863      0.25822      3.40113        -0.035148      0.008106     -0.005254
      4.91056      1.88218      6.47421        -0.009736     -0.003223     -0.009407
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72462510 eV

  ML energy  without entropy=     -320.72462510  ML energy(sigma->0) =     -320.72462510

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.26985129 E(eV): -.32072463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1253  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91247   -13.57051   -14.72611     0.38327    -1.20912    -0.51672
  in kB     -27.70430   -27.02334   -29.32453     0.76322    -2.40775    -1.02895
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.02 kB
  Total+kin.   -27.704     -27.023     -29.325       0.763      -2.408      -1.029
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09652      0.25520      6.51250        -0.027123     -0.005125     -0.005850
      0.41003     -4.00041      4.78573         0.051373      0.040500      0.006015
      1.45843     -3.09077      4.71646         0.167178     -0.100402     -0.001057
      1.15926     -1.99024      4.77526         0.082914     -0.007609     -0.009732
     -1.99133      3.61006      8.64782         0.039031     -0.057498      0.003437
      2.11563     -3.25746      5.58781         0.029946     -0.047639      0.004018
     -5.04719     -1.68802      9.73592        -0.006279     -0.006394      0.003470
     -4.23047     -3.35344      7.84179        -0.011563      0.003469     -0.002317
     -3.35613     -0.84562      7.87173        -0.008810      0.002368      0.002322
     -1.78128      0.14072      9.79142        -0.010838      0.009714     -0.002352
     -1.76368      1.36989      2.44804        -0.019891     -0.002018      0.017817
     -1.74198      1.14747      7.35827        -0.002653     -0.003081     -0.009380
     -0.93336      1.81219      4.90185         0.023604     -0.000460     -0.000912
     -0.81754      3.51925      6.93261        -0.005774     -0.003136      0.007432
     -0.75118     -1.32602      7.78838        -0.005525      0.001608      0.007789
     -0.53209     -1.03577     11.88252        -0.006009      0.004365     -0.008111
     -4.41919      2.12559      9.67625        -0.031629      0.163158      0.010288
      0.70244     -3.49804      7.68890        -0.013656     -0.003628      0.009258
      0.83241      5.57783      6.67448        -0.002449     -0.007950     -0.005650
      0.78827      1.15175      2.92332         0.000110      0.017419     -0.026976
      0.89643     -1.84497      9.81319         0.006421      0.005663     -0.002648
      0.88219      1.45848      6.86114         0.001287      0.006082      0.022665
      1.44992     -4.94362      9.80524         0.019717      0.002171      0.002267
      1.91547     -1.18511      7.46642        -0.003890     -0.002086     -0.004329
      1.78879     -0.36138      4.86804        -0.064017     -0.011331     -0.008946
     -2.09042      1.07711     12.21056        -0.023158     -0.000441     -0.004332
     -5.86596     -1.31146      7.24244        -0.011025      0.000601      0.004704
     -1.76768      5.90481      7.25054         0.004678      0.006621      0.003987
     -0.59524     -5.69872      8.23787        -0.009306     -0.007422      0.059082
      3.67786      0.90709      6.64856        -0.010529     -0.005583     -0.043032
      4.53365      3.40817      6.96872        -0.013942     -0.001406     -0.009648
     -4.62571     -1.81176      8.16771        -0.015963      0.004108      0.003271
     -1.88703     -0.24038      8.19911        -0.014546      0.002879     -0.002728
     -1.87963     -0.30026     11.36336        -0.016583      0.001531     -0.006963
     -0.68483      5.05178      6.40158        -0.010358     -0.002462      0.004345
     -0.58613      1.94522      6.49322         0.005786     -0.005208     -0.000618
     -0.54736      1.96731      3.32806        -0.007823      0.006089     -0.011922
      0.72364     -1.93104      8.20357        -0.007819     -0.000553     -0.003841
      0.75581     -1.92821     11.41946        -0.010825      0.000713     -0.007683
      0.86134     -5.00391      8.30040        -0.015209     -0.002408      0.021474
      2.04858      0.25823      3.40112        -0.035103      0.008015     -0.005192
      4.91054      1.88217      6.47419        -0.009749     -0.003231     -0.009422
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72512542 eV

  ML energy  without entropy=     -320.72512542  ML energy(sigma->0) =     -320.72512542

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.27187960 E(eV): -.32072513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1254  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91388   -13.57348   -14.72620     0.38171    -1.20846    -0.51699
  in kB     -27.70710   -27.02926   -29.32471     0.76012    -2.40645    -1.02950
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.02 kB
  Total+kin.   -27.707     -27.029     -29.325       0.760      -2.406      -1.030
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09648      0.25519      6.51249        -0.027066     -0.005197     -0.005936
      0.41021     -4.00027      4.78575         0.051539      0.040433      0.006031
      1.45904     -3.09113      4.71645         0.167069     -0.100233     -0.000892
      1.16047     -1.99035      4.77511         0.082687     -0.007671     -0.009617
     -1.99076      3.60922      8.64787         0.038975     -0.057281      0.003453
      2.11607     -3.25815      5.58787         0.029950     -0.047555      0.004032
     -5.04721     -1.68804      9.73593        -0.006295     -0.006426      0.003461
     -4.23050     -3.35343      7.84178        -0.011577      0.003466     -0.002361
     -3.35615     -0.84562      7.87174        -0.008828      0.002371      0.002335
     -1.78131      0.14075      9.79141        -0.010842      0.009732     -0.002356
     -1.76374      1.36988      2.44809        -0.019898     -0.002018      0.017811
     -1.74199      1.14746      7.35825        -0.002671     -0.003090     -0.009400
     -0.93330      1.81219      4.90185         0.023582     -0.000441     -0.000926
     -0.81756      3.51924      6.93263        -0.005705     -0.003146      0.007394
     -0.75119     -1.32601      7.78840        -0.005542      0.001599      0.007800
     -0.53210     -1.03576     11.88250        -0.006024      0.004366     -0.008119
     -4.41928      2.12604      9.67628        -0.031496      0.163267      0.010241
      0.70240     -3.49805      7.68893        -0.013659     -0.003625      0.009258
      0.83240      5.57781      6.67446        -0.002456     -0.007941     -0.005668
      0.78827      1.15179      2.92325         0.000105      0.017371     -0.026904
      0.89644     -1.84495      9.81318         0.006419      0.005658     -0.002643
      0.88219      1.45849      6.86120         0.001273      0.006008      0.022617
      1.44997     -4.94362      9.80524         0.019719      0.002165      0.002259
      1.91546     -1.18511      7.46641        -0.003891     -0.002086     -0.004304
      1.78862     -0.36141      4.86801        -0.063693     -0.011451     -0.008943
     -2.09049      1.07711     12.21055        -0.023176     -0.000431     -0.004345
     -5.86599     -1.31146      7.24246        -0.011046      0.000606      0.004713
     -1.76767      5.90483      7.25055         0.004657      0.006602      0.003952
     -0.59526     -5.69874      8.23803        -0.009322     -0.007402      0.059020
      3.67783      0.90708      6.64844        -0.010524     -0.005580     -0.043015
      4.53362      3.40817      6.96869        -0.013950     -0.001409     -0.009656
     -4.62574     -1.81175      8.16771        -0.015990      0.004097      0.003262
     -1.88705     -0.24037      8.19911        -0.014567      0.002881     -0.002729
     -1.87965     -0.30025     11.36334        -0.016608      0.001546     -0.006970
     -0.68485      5.05178      6.40159        -0.010356     -0.002480      0.004325
     -0.58613      1.94521      6.49322         0.005781     -0.005218     -0.000640
     -0.54737      1.96732      3.32804        -0.007827      0.006087     -0.011939
      0.72363     -1.93104      8.20357        -0.007831     -0.000554     -0.003829
      0.75580     -1.92821     11.41945        -0.010849      0.000711     -0.007680
      0.86132     -5.00391      8.30043        -0.015248     -0.002416      0.021474
      2.04853      0.25824      3.40111        -0.035057      0.007923     -0.005130
      4.91053      1.88217      6.47418        -0.009762     -0.003239     -0.009436
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72562567 eV

  ML energy  without entropy=     -320.72562567  ML energy(sigma->0) =     -320.72562567

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.27390909 E(eV): -.32072563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1255  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91529   -13.57646   -14.72629     0.38017    -1.20780    -0.51727
  in kB     -27.70991   -27.03519   -29.32488     0.75703    -2.40513    -1.03006
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.02 kB
  Total+kin.   -27.710     -27.035     -29.325       0.757      -2.405      -1.030
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09643      0.25519      6.51248        -0.027009     -0.005269     -0.006023
      0.41040     -4.00012      4.78577         0.051704      0.040365      0.006048
      1.45965     -3.09150      4.71645         0.166958     -0.100062     -0.000727
      1.16168     -1.99046      4.77497         0.082459     -0.007733     -0.009501
     -1.99019      3.60837      8.64792         0.038918     -0.057062      0.003470
      2.11651     -3.25885      5.58793         0.029955     -0.047469      0.004045
     -5.04723     -1.68806      9.73594        -0.006312     -0.006458      0.003451
     -4.23053     -3.35342      7.84177        -0.011591      0.003464     -0.002405
     -3.35618     -0.84561      7.87175        -0.008845      0.002375      0.002347
     -1.78134      0.14078      9.79140        -0.010846      0.009750     -0.002359
     -1.76379      1.36988      2.44813        -0.019905     -0.002018      0.017805
     -1.74200      1.14745      7.35822        -0.002690     -0.003099     -0.009419
     -0.93323      1.81219      4.90184         0.023559     -0.000422     -0.000940
     -0.81757      3.51924      6.93265        -0.005636     -0.003157      0.007356
     -0.75121     -1.32601      7.78842        -0.005558      0.001590      0.007811
     -0.53212     -1.03575     11.88248        -0.006040      0.004367     -0.008128
     -4.41936      2.12649      9.67631        -0.031360      0.163373      0.010193
      0.70236     -3.49806      7.68895        -0.013661     -0.003622      0.009258
      0.83239      5.57779      6.67445        -0.002463     -0.007932     -0.005685
      0.78827      1.15184      2.92317         0.000100      0.017323     -0.026831
      0.89646     -1.84494      9.81318         0.006416      0.005654     -0.002639
      0.88220      1.45851      6.86126         0.001259      0.005934      0.022568
      1.45003     -4.94361      9.80525         0.019720      0.002159      0.002252
      1.91545     -1.18512      7.46639        -0.003892     -0.002086     -0.004279
      1.78844     -0.36144      4.86799        -0.063369     -0.011571     -0.008940
     -2.09055      1.07711     12.21053        -0.023194     -0.000421     -0.004358
     -5.86602     -1.31145      7.24247        -0.011067      0.000611      0.004722
     -1.76766      5.90485      7.25056         0.004636      0.006584      0.003917
     -0.59529     -5.69876      8.23820        -0.009337     -0.007382      0.058957
      3.67781      0.90706      6.64833        -0.010519     -0.005577     -0.042997
      4.53358      3.40817      6.96867        -0.013958     -0.001413     -0.009664
     -4.62576     -1.81174      8.16772        -0.016016      0.004087      0.003252
     -1.88707     -0.24037      8.19911        -0.014588      0.002883     -0.002731
     -1.87968     -0.30025     11.36333        -0.016632      0.001561     -0.006976
     -0.68487      5.05178      6.40160        -0.010353     -0.002498      0.004304
     -0.58612      1.94520      6.49322         0.005777     -0.005228     -0.000661
     -0.54738      1.96733      3.32802        -0.007830      0.006085     -0.011955
      0.72362     -1.93104      8.20356        -0.007843     -0.000554     -0.003816
      0.75578     -1.92821     11.41943        -0.010874      0.000709     -0.007678
      0.86130     -5.00392      8.30046        -0.015286     -0.002423      0.021473
      2.04847      0.25825      3.40111        -0.035010      0.007830     -0.005067
      4.91051      1.88216      6.47417        -0.009775     -0.003247     -0.009450
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72612584 eV

  ML energy  without entropy=     -320.72612584  ML energy(sigma->0) =     -320.72612584

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.27593971 E(eV): -.32072613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1256  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91670   -13.57944   -14.72637     0.37862    -1.20714    -0.51756
  in kB     -27.71273   -27.04113   -29.32504     0.75396    -2.40381    -1.03063
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.03 kB
  Total+kin.   -27.713     -27.041     -29.325       0.754      -2.404      -1.031
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09639      0.25518      6.51247        -0.026951     -0.005341     -0.006109
      0.41059     -3.99997      4.78579         0.051869      0.040296      0.006065
      1.46026     -3.09187      4.71645         0.166844     -0.099888     -0.000561
      1.16290     -1.99058      4.77483         0.082230     -0.007795     -0.009386
     -1.98962      3.60753      8.64797         0.038861     -0.056841      0.003487
      2.11695     -3.25955      5.58798         0.029959     -0.047383      0.004058
     -5.04725     -1.68808      9.73595        -0.006328     -0.006490      0.003441
     -4.23056     -3.35341      7.84177        -0.011606      0.003461     -0.002450
     -3.35620     -0.84560      7.87175        -0.008863      0.002378      0.002360
     -1.78137      0.14080      9.79140        -0.010850      0.009768     -0.002363
     -1.76385      1.36987      2.44818        -0.019912     -0.002018      0.017799
     -1.74201      1.14744      7.35820        -0.002709     -0.003107     -0.009438
     -0.93317      1.81219      4.90184         0.023537     -0.000403     -0.000954
     -0.81759      3.51923      6.93267        -0.005567     -0.003167      0.007317
     -0.75122     -1.32601      7.78844        -0.005575      0.001580      0.007822
     -0.53214     -1.03574     11.88245        -0.006056      0.004368     -0.008136
     -4.41945      2.12694      9.67634        -0.031224      0.163476      0.010145
      0.70232     -3.49807      7.68898        -0.013664     -0.003619      0.009258
      0.83239      5.57777      6.67443        -0.002470     -0.007923     -0.005703
      0.78827      1.15189      2.92310         0.000094      0.017273     -0.026758
      0.89648     -1.84492      9.81317         0.006413      0.005650     -0.002634
      0.88220      1.45853      6.86132         0.001244      0.005859      0.022519
      1.45008     -4.94360      9.80526         0.019721      0.002152      0.002244
      1.91544     -1.18513      7.46638        -0.003893     -0.002087     -0.004253
      1.78827     -0.36147      4.86797        -0.063044     -0.011690     -0.008937
     -2.09061      1.07710     12.21052        -0.023212     -0.000411     -0.004371
     -5.86605     -1.31145      7.24248        -0.011088      0.000616      0.004730
     -1.76764      5.90487      7.25058         0.004616      0.006565      0.003882
     -0.59532     -5.69878      8.23836        -0.009352     -0.007361      0.058893
      3.67778      0.90704      6.64821        -0.010513     -0.005573     -0.042979
      4.53354      3.40816      6.96864        -0.013966     -0.001416     -0.009672
     -4.62579     -1.81174      8.16772        -0.016043      0.004076      0.003242
     -1.88710     -0.24037      8.19910        -0.014609      0.002885     -0.002732
     -1.87971     -0.30025     11.36332        -0.016657      0.001576     -0.006982
     -0.68488      5.05177      6.40160        -0.010351     -0.002516      0.004283
     -0.58611      1.94520      6.49321         0.005773     -0.005239     -0.000683
     -0.54740      1.96734      3.32800        -0.007834      0.006083     -0.011971
      0.72361     -1.93104      8.20356        -0.007855     -0.000555     -0.003803
      0.75576     -1.92820     11.41942        -0.010898      0.000708     -0.007676
      0.86127     -5.00392      8.30050        -0.015324     -0.002430      0.021472
      2.04842      0.25827      3.40110        -0.034963      0.007737     -0.005003
      4.91050      1.88216      6.47415        -0.009788     -0.003254     -0.009465
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72662593 eV

  ML energy  without entropy=     -320.72662593  ML energy(sigma->0) =     -320.72662593

      MLFF:  cpu time      0.0097: real time      0.0191
     LOOP+:  cpu time      0.0097: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.27797152 E(eV): -.32072663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1257  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91812   -13.58242   -14.72644     0.37708    -1.20646    -0.51785
  in kB     -27.71555   -27.04707   -29.32519     0.75090    -2.40247    -1.03121
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.03 kB
  Total+kin.   -27.715     -27.047     -29.325       0.751      -2.402      -1.031
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09635      0.25517      6.51246        -0.026892     -0.005414     -0.006196
      0.41078     -3.99982      4.78581         0.052034      0.040227      0.006082
      1.46087     -3.09224      4.71644         0.166728     -0.099711     -0.000394
      1.16411     -1.99069      4.77469         0.081999     -0.007857     -0.009271
     -1.98904      3.60670      8.64802         0.038804     -0.056619      0.003503
      2.11739     -3.26024      5.58804         0.029962     -0.047295      0.004072
     -5.04726     -1.68809      9.73596        -0.006345     -0.006521      0.003432
     -4.23059     -3.35340      7.84176        -0.011619      0.003458     -0.002494
     -3.35622     -0.84560      7.87176        -0.008880      0.002382      0.002373
     -1.78140      0.14083      9.79139        -0.010854      0.009786     -0.002366
     -1.76390      1.36987      2.44823        -0.019919     -0.002018      0.017792
     -1.74201      1.14743      7.35817        -0.002729     -0.003115     -0.009457
     -0.93310      1.81219      4.90184         0.023514     -0.000385     -0.000968
     -0.81760      3.51922      6.93269        -0.005497     -0.003178      0.007279
     -0.75124     -1.32600      7.78846        -0.005591      0.001571      0.007832
     -0.53215     -1.03573     11.88243        -0.006072      0.004369     -0.008144
     -4.41954      2.12739      9.67637        -0.031085      0.163577      0.010097
      0.70229     -3.49808      7.68900        -0.013666     -0.003617      0.009258
      0.83238      5.57775      6.67442        -0.002477     -0.007913     -0.005720
      0.78827      1.15194      2.92303         0.000089      0.017223     -0.026684
      0.89650     -1.84491      9.81316         0.006410      0.005646     -0.002630
      0.88220      1.45854      6.86139         0.001230      0.005784      0.022470
      1.45014     -4.94360      9.80526         0.019722      0.002146      0.002236
      1.91543     -1.18513      7.46637        -0.003894     -0.002087     -0.004228
      1.78809     -0.36150      4.86794        -0.062717     -0.011809     -0.008933
     -2.09068      1.07710     12.21051        -0.023229     -0.000400     -0.004384
     -5.86608     -1.31145      7.24250        -0.011109      0.000621      0.004739
     -1.76763      5.90488      7.25059         0.004595      0.006545      0.003847
     -0.59534     -5.69881      8.23852        -0.009367     -0.007341      0.058827
      3.67775      0.90703      6.64809        -0.010507     -0.005570     -0.042960
      4.53350      3.40816      6.96861        -0.013973     -0.001420     -0.009680
     -4.62581     -1.81173      8.16773        -0.016069      0.004065      0.003232
     -1.88712     -0.24036      8.19910        -0.014630      0.002886     -0.002734
     -1.87973     -0.30025     11.36331        -0.016681      0.001592     -0.006988
     -0.68490      5.05177      6.40161        -0.010348     -0.002534      0.004262
     -0.58610      1.94519      6.49321         0.005768     -0.005250     -0.000704
     -0.54741      1.96735      3.32798        -0.007837      0.006081     -0.011987
      0.72360     -1.93104      8.20355        -0.007866     -0.000555     -0.003789
      0.75574     -1.92820     11.41941        -0.010923      0.000706     -0.007673
      0.86125     -5.00393      8.30053        -0.015362     -0.002436      0.021470
      2.04836      0.25828      3.40109        -0.034914      0.007643     -0.004940
      4.91048      1.88215      6.47414        -0.009801     -0.003261     -0.009479
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72712594 eV

  ML energy  without entropy=     -320.72712594  ML energy(sigma->0) =     -320.72712594

      MLFF:  cpu time      0.0107: real time      0.0151
     LOOP+:  cpu time      0.0107: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.28000451 E(eV): -.32072713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1258  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91954   -13.58541   -14.72651     0.37555    -1.20578    -0.51814
  in kB     -27.71838   -27.05302   -29.32532     0.74785    -2.40111    -1.03179
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.03 kB
  Total+kin.   -27.718     -27.053     -29.325       0.748      -2.401      -1.032
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09630      0.25516      6.51245        -0.026833     -0.005486     -0.006282
      0.41097     -3.99967      4.78584         0.052198      0.040157      0.006099
      1.46149     -3.09260      4.71644         0.166608     -0.099532     -0.000226
      1.16532     -1.99081      4.77455         0.081768     -0.007919     -0.009156
     -1.98847      3.60586      8.64807         0.038746     -0.056396      0.003520
      2.11783     -3.26094      5.58810         0.029965     -0.047207      0.004085
     -5.04728     -1.68811      9.73597        -0.006362     -0.006553      0.003422
     -4.23063     -3.35339      7.84175        -0.011633      0.003455     -0.002538
     -3.35625     -0.84559      7.87176        -0.008898      0.002385      0.002385
     -1.78143      0.14086      9.79138        -0.010858      0.009804     -0.002370
     -1.76396      1.36986      2.44828        -0.019925     -0.002017      0.017785
     -1.74202      1.14743      7.35814        -0.002749     -0.003122     -0.009475
     -0.93304      1.81219      4.90184         0.023490     -0.000367     -0.000982
     -0.81762      3.51921      6.93271        -0.005427     -0.003188      0.007239
     -0.75125     -1.32600      7.78848        -0.005608      0.001562      0.007843
     -0.53217     -1.03571     11.88241        -0.006088      0.004370     -0.008152
     -4.41962      2.12784      9.67640        -0.030946      0.163675      0.010048
      0.70225     -3.49809      7.68903        -0.013669     -0.003614      0.009258
      0.83237      5.57772      6.67440        -0.002484     -0.007903     -0.005738
      0.78827      1.15199      2.92295         0.000083      0.017172     -0.026610
      0.89652     -1.84489      9.81315         0.006406      0.005642     -0.002625
      0.88221      1.45856      6.86145         0.001216      0.005708      0.022420
      1.45019     -4.94359      9.80527         0.019722      0.002140      0.002228
      1.91542     -1.18514      7.46636        -0.003896     -0.002088     -0.004203
      1.78792     -0.36154      4.86792        -0.062389     -0.011928     -0.008928
     -2.09074      1.07710     12.21050        -0.023246     -0.000390     -0.004396
     -5.86611     -1.31145      7.24251        -0.011130      0.000626      0.004747
     -1.76762      5.90490      7.25060         0.004574      0.006525      0.003812
     -0.59537     -5.69883      8.23868        -0.009381     -0.007321      0.058760
      3.67772      0.90701      6.64797        -0.010501     -0.005566     -0.042940
      4.53346      3.40815      6.96859        -0.013981     -0.001423     -0.009688
     -4.62584     -1.81172      8.16774        -0.016095      0.004053      0.003222
     -1.88714     -0.24036      8.19909        -0.014651      0.002888     -0.002736
     -1.87976     -0.30025     11.36330        -0.016705      0.001607     -0.006994
     -0.68492      5.05177      6.40162        -0.010345     -0.002552      0.004240
     -0.58609      1.94518      6.49321         0.005764     -0.005261     -0.000726
     -0.54742      1.96736      3.32797        -0.007839      0.006078     -0.012002
      0.72358     -1.93104      8.20354        -0.007878     -0.000556     -0.003776
      0.75573     -1.92820     11.41940        -0.010947      0.000704     -0.007670
      0.86122     -5.00393      8.30056        -0.015400     -0.002443      0.021468
      2.04831      0.25829      3.40108        -0.034864      0.007549     -0.004876
      4.91047      1.88214      6.47412        -0.009813     -0.003269     -0.009493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72762587 eV

  ML energy  without entropy=     -320.72762587  ML energy(sigma->0) =     -320.72762587

      MLFF:  cpu time      0.0146: real time      0.0148
     LOOP+:  cpu time      0.0146: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.28203873 E(eV): -.32072763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1259  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92096   -13.58838   -14.72657     0.37404    -1.20509    -0.51844
  in kB     -27.72120   -27.05893   -29.32543     0.74483    -2.39973    -1.03238
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -27.721     -27.059     -29.325       0.745      -2.400      -1.032
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09626      0.25515      6.51244        -0.026772     -0.005558     -0.006369
      0.41116     -3.99952      4.78586         0.052362      0.040086      0.006117
      1.46210     -3.09297      4.71644         0.166485     -0.099351     -0.000057
      1.16653     -1.99092      4.77442         0.081534     -0.007983     -0.009042
     -1.98790      3.60502      8.64813         0.038689     -0.056171      0.003536
      2.11827     -3.26164      5.58816         0.029968     -0.047117      0.004099
     -5.04730     -1.68813      9.73598        -0.006378     -0.006584      0.003411
     -4.23066     -3.35338      7.84175        -0.011647      0.003452     -0.002582
     -3.35627     -0.84559      7.87177        -0.008915      0.002388      0.002398
     -1.78146      0.14089      9.79138        -0.010862      0.009822     -0.002374
     -1.76401      1.36985      2.44833        -0.019931     -0.002017      0.017778
     -1.74203      1.14742      7.35812        -0.002770     -0.003129     -0.009492
     -0.93297      1.81219      4.90183         0.023466     -0.000349     -0.000996
     -0.81763      3.51920      6.93273        -0.005356     -0.003198      0.007200
     -0.75127     -1.32599      7.78851        -0.005624      0.001553      0.007854
     -0.53219     -1.03570     11.88239        -0.006104      0.004371     -0.008161
     -4.41971      2.12829      9.67642        -0.030805      0.163771      0.009998
      0.70221     -3.49810      7.68905        -0.013671     -0.003611      0.009258
      0.83237      5.57770      6.67439        -0.002492     -0.007893     -0.005755
      0.78827      1.15203      2.92288         0.000078      0.017120     -0.026534
      0.89653     -1.84487      9.81315         0.006403      0.005637     -0.002620
      0.88221      1.45857      6.86151         0.001202      0.005631      0.022369
      1.45024     -4.94359      9.80528         0.019722      0.002134      0.002220
      1.91541     -1.18514      7.46635        -0.003897     -0.002089     -0.004179
      1.78774     -0.36157      4.86789        -0.062059     -0.012046     -0.008923
     -2.09081      1.07710     12.21049        -0.023263     -0.000379     -0.004409
     -5.86614     -1.31145      7.24252        -0.011151      0.000631      0.004756
     -1.76761      5.90492      7.25061         0.004552      0.006505      0.003777
     -0.59539     -5.69885      8.23885        -0.009396     -0.007300      0.058692
      3.67769      0.90700      6.64785        -0.010494     -0.005562     -0.042920
      4.53342      3.40815      6.96856        -0.013989     -0.001427     -0.009696
     -4.62586     -1.81172      8.16774        -0.016121      0.004042      0.003211
     -1.88717     -0.24035      8.19909        -0.014672      0.002890     -0.002737
     -1.87978     -0.30024     11.36329        -0.016730      0.001623     -0.007001
     -0.68493      5.05176      6.40162        -0.010341     -0.002570      0.004218
     -0.58608      1.94517      6.49321         0.005759     -0.005273     -0.000748
     -0.54743      1.96736      3.32795        -0.007842      0.006075     -0.012018
      0.72357     -1.93104      8.20354        -0.007890     -0.000556     -0.003762
      0.75571     -1.92820     11.41939        -0.010970      0.000705     -0.007667
      0.86120     -5.00393      8.30060        -0.015438     -0.002450      0.021465
      2.04825      0.25830      3.40107        -0.034814      0.007454     -0.004812
      4.91045      1.88214      6.47411        -0.009826     -0.003276     -0.009506
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72812571 eV

  ML energy  without entropy=     -320.72812571  ML energy(sigma->0) =     -320.72812571

      MLFF:  cpu time      0.0113: real time      0.0246
     LOOP+:  cpu time      0.0113: real time      0.0246

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.28407417 E(eV): -.32072813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1260  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92238   -13.59137   -14.72662     0.37252    -1.20440    -0.51874
  in kB     -27.72403   -27.06488   -29.32554     0.74180    -2.39835    -1.03299
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -27.724     -27.065     -29.326       0.742      -2.398      -1.033
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09621      0.25514      6.51243        -0.026711     -0.005630     -0.006456
      0.41136     -3.99938      4.78588         0.052525      0.040014      0.006135
      1.46272     -3.09334      4.71644         0.166360     -0.099168      0.000113
      1.16774     -1.99104      4.77428         0.081300     -0.008044     -0.008927
     -1.98732      3.60418      8.64818         0.038631     -0.055946      0.003553
      2.11872     -3.26234      5.58823         0.029971     -0.047026      0.004113
     -5.04732     -1.68815      9.73599        -0.006395     -0.006615      0.003401
     -4.23069     -3.35337      7.84174        -0.011661      0.003449     -0.002626
     -3.35630     -0.84558      7.87178        -0.008933      0.002391      0.002410
     -1.78149      0.14091      9.79137        -0.010866      0.009840     -0.002377
     -1.76407      1.36985      2.44838        -0.019936     -0.002016      0.017770
     -1.74204      1.14741      7.35809        -0.002791     -0.003135     -0.009509
     -0.93291      1.81219      4.90183         0.023442     -0.000331     -0.001010
     -0.81765      3.51919      6.93275        -0.005286     -0.003209      0.007160
     -0.75128     -1.32599      7.78853        -0.005640      0.001544      0.007864
     -0.53221     -1.03569     11.88236        -0.006120      0.004372     -0.008169
     -4.41980      2.12875      9.67645        -0.030662      0.163863      0.009948
      0.70217     -3.49811      7.68908        -0.013674     -0.003608      0.009258
      0.83236      5.57768      6.67437        -0.002499     -0.007883     -0.005772
      0.78827      1.15208      2.92280         0.000072      0.017068     -0.026458
      0.89655     -1.84486      9.81314         0.006400      0.005633     -0.002615
      0.88221      1.45859      6.86157         0.001187      0.005555      0.022318
      1.45030     -4.94358      9.80528         0.019721      0.002128      0.002212
      1.91540     -1.18515      7.46634        -0.003898     -0.002090     -0.004154
      1.78757     -0.36160      4.86787        -0.061729     -0.012164     -0.008917
     -2.09087      1.07710     12.21047        -0.023279     -0.000369     -0.004422
     -5.86617     -1.31145      7.24254        -0.011172      0.000635      0.004764
     -1.76759      5.90494      7.25062         0.004531      0.006484      0.003742
     -0.59542     -5.69887      8.23901        -0.009410     -0.007280      0.058623
      3.67766      0.90698      6.64773        -0.010488     -0.005559     -0.042898
      4.53339      3.40815      6.96853        -0.013996     -0.001430     -0.009703
     -4.62589     -1.81171      8.16775        -0.016147      0.004030      0.003201
     -1.88719     -0.24035      8.19908        -0.014692      0.002892     -0.002739
     -1.87981     -0.30024     11.36328        -0.016754      0.001639     -0.007007
     -0.68495      5.05176      6.40163        -0.010338     -0.002588      0.004195
     -0.58607      1.94516      6.49321         0.005755     -0.005284     -0.000770
     -0.54745      1.96737      3.32793        -0.007844      0.006071     -0.012033
      0.72356     -1.93104      8.20353        -0.007902     -0.000557     -0.003748
      0.75569     -1.92820     11.41937        -0.010995      0.000703     -0.007664
      0.86118     -5.00394      8.30063        -0.015475     -0.002457      0.021462
      2.04819      0.25832      3.40107        -0.034762      0.007359     -0.004747
      4.91044      1.88213      6.47409        -0.009838     -0.003283     -0.009520
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72862548 eV

  ML energy  without entropy=     -320.72862548  ML energy(sigma->0) =     -320.72862548

      MLFF:  cpu time      0.0099: real time      0.0154
     LOOP+:  cpu time      0.0099: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.28611088 E(eV): -.32072863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1261  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92381   -13.59437   -14.72667     0.37102    -1.20371    -0.51904
  in kB     -27.72689   -27.07086   -29.32564     0.73881    -2.39697    -1.03357
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -27.727     -27.071     -29.326       0.739      -2.397      -1.034
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09617      0.25513      6.51242        -0.026650     -0.005703     -0.006542
      0.41155     -3.99923      4.78590         0.052688      0.039942      0.006154
      1.46334     -3.09371      4.71644         0.166232     -0.098983      0.000283
      1.16896     -1.99116      4.77415         0.081061     -0.008099     -0.008808
     -1.98675      3.60335      8.64823         0.038572     -0.055718      0.003569
      2.11916     -3.26304      5.58829         0.029974     -0.046934      0.004126
     -5.04733     -1.68817      9.73600        -0.006412     -0.006646      0.003391
     -4.23072     -3.35336      7.84173        -0.011674      0.003445     -0.002670
     -3.35632     -0.84557      7.87178        -0.008950      0.002394      0.002423
     -1.78152      0.14094      9.79136        -0.010870      0.009858     -0.002381
     -1.76412      1.36984      2.44843        -0.019942     -0.002015      0.017762
     -1.74204      1.14740      7.35806        -0.002809     -0.003145     -0.009530
     -0.93284      1.81219      4.90183         0.023418     -0.000313     -0.001024
     -0.81766      3.51918      6.93277        -0.005215     -0.003219      0.007120
     -0.75130     -1.32598      7.78855        -0.005657      0.001535      0.007874
     -0.53222     -1.03568     11.88234        -0.006136      0.004373     -0.008177
     -4.41988      2.12920      9.67648        -0.030517      0.163953      0.009898
      0.70213     -3.49812      7.68911        -0.013676     -0.003605      0.009258
      0.83235      5.57766      6.67435        -0.002506     -0.007872     -0.005790
      0.78827      1.15213      2.92273         0.000066      0.017014     -0.026381
      0.89657     -1.84484      9.81313         0.006396      0.005629     -0.002611
      0.88222      1.45861      6.86164         0.001173      0.005477      0.022266
      1.45035     -4.94357      9.80529         0.019720      0.002121      0.002204
      1.91538     -1.18515      7.46632        -0.003899     -0.002091     -0.004129
      1.78740     -0.36164      4.86784        -0.061397     -0.012281     -0.008911
     -2.09094      1.07710     12.21046        -0.023295     -0.000358     -0.004435
     -5.86620     -1.31144      7.24255        -0.011193      0.000640      0.004773
     -1.76758      5.90496      7.25063         0.004510      0.006463      0.003707
     -0.59545     -5.69889      8.23917        -0.009425     -0.007259      0.058552
      3.67763      0.90697      6.64761        -0.010481     -0.005555     -0.042876
      4.53335      3.40814      6.96851        -0.014004     -0.001433     -0.009711
     -4.62591     -1.81170      8.16775        -0.016173      0.004018      0.003190
     -1.88721     -0.24034      8.19908        -0.014713      0.002893     -0.002741
     -1.87984     -0.30024     11.36327        -0.016778      0.001655     -0.007013
     -0.68496      5.05175      6.40164        -0.010334     -0.002606      0.004172
     -0.58606      1.94516      6.49321         0.005750     -0.005296     -0.000791
     -0.54746      1.96738      3.32791        -0.007846      0.006067     -0.012048
      0.72355     -1.93104      8.20353        -0.007914     -0.000557     -0.003734
      0.75568     -1.92820     11.41936        -0.011020      0.000701     -0.007661
      0.86115     -5.00394      8.30067        -0.015513     -0.002463      0.021458
      2.04814      0.25833      3.40106        -0.034710      0.007263     -0.004682
      4.91042      1.88213      6.47408        -0.009850     -0.003289     -0.009534
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72912514 eV

  ML energy  without entropy=     -320.72912514  ML energy(sigma->0) =     -320.72912514

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.28814884 E(eV): -.32072913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1262  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92524   -13.59736   -14.72671     0.36951    -1.20300    -0.51935
  in kB     -27.72973   -27.07682   -29.32572     0.73581    -2.39556    -1.03419
  external pressure =      -28.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.04 kB
  Total+kin.   -27.730     -27.077     -29.326       0.736      -2.396      -1.034
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09612      0.25512      6.51241        -0.026588     -0.005775     -0.006629
      0.41175     -3.99908      4.78593         0.052850      0.039868      0.006173
      1.46396     -3.09408      4.71644         0.166101     -0.098795      0.000455
      1.17017     -1.99128      4.77401         0.080825     -0.008159     -0.008693
     -1.98617      3.60252      8.64828         0.038513     -0.055490      0.003585
      2.11961     -3.26374      5.58835         0.029976     -0.046841      0.004140
     -5.04735     -1.68819      9.73601        -0.006429     -0.006677      0.003380
     -4.23076     -3.35335      7.84173        -0.011687      0.003442     -0.002715
     -3.35635     -0.84557      7.87179        -0.008967      0.002397      0.002435
     -1.78155      0.14097      9.79136        -0.010873      0.009876     -0.002385
     -1.76418      1.36984      2.44848        -0.019947     -0.002014      0.017754
     -1.74205      1.14739      7.35804        -0.002831     -0.003151     -0.009546
     -0.93277      1.81218      4.90183         0.023393     -0.000296     -0.001039
     -0.81768      3.51917      6.93279        -0.005144     -0.003229      0.007079
     -0.75132     -1.32598      7.78857        -0.005673      0.001526      0.007885
     -0.53224     -1.03567     11.88232        -0.006153      0.004374     -0.008185
     -4.41997      2.12966      9.67651        -0.030372      0.164040      0.009848
      0.70210     -3.49813      7.68913        -0.013678     -0.003602      0.009257
      0.83235      5.57764      6.67434        -0.002513     -0.007862     -0.005807
      0.78827      1.15218      2.92266         0.000060      0.016960     -0.026303
      0.89659     -1.84483      9.81312         0.006392      0.005624     -0.002606
      0.88222      1.45862      6.86170         0.001158      0.005399      0.022214
      1.45041     -4.94357      9.80529         0.019718      0.002115      0.002196
      1.91537     -1.18516      7.46631        -0.003901     -0.002093     -0.004105
      1.78722     -0.36167      4.86782        -0.061064     -0.012397     -0.008904
     -2.09100      1.07710     12.21045        -0.023311     -0.000347     -0.004447
     -5.86623     -1.31144      7.24256        -0.011214      0.000645      0.004781
     -1.76757      5.90497      7.25064         0.004488      0.006442      0.003672
     -0.59547     -5.69891      8.23934        -0.009439     -0.007239      0.058481
      3.67760      0.90695      6.64749        -0.010474     -0.005551     -0.042853
      4.53331      3.40814      6.96848        -0.014011     -0.001436     -0.009719
     -4.62594     -1.81170      8.16776        -0.016199      0.004006      0.003179
     -1.88724     -0.24034      8.19908        -0.014733      0.002895     -0.002743
     -1.87986     -0.30023     11.36326        -0.016802      0.001671     -0.007020
     -0.68498      5.05175      6.40164        -0.010330     -0.002624      0.004149
     -0.58605      1.94515      6.49321         0.005745     -0.005308     -0.000813
     -0.54747      1.96739      3.32789        -0.007848      0.006063     -0.012063
      0.72353     -1.93104      8.20352        -0.007926     -0.000557     -0.003720
      0.75566     -1.92820     11.41935        -0.011045      0.000700     -0.007658
      0.86113     -5.00395      8.30070        -0.015550     -0.002470      0.021454
      2.04808      0.25834      3.40105        -0.034657      0.007166     -0.004617
      4.91041      1.88212      6.47406        -0.009863     -0.003296     -0.009548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.72962472 eV

  ML energy  without entropy=     -320.72962472  ML energy(sigma->0) =     -320.72962472

      MLFF:  cpu time      0.0099: real time      0.0184
     LOOP+:  cpu time      0.0099: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.29018808 E(eV): -.32072962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1263  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92667   -13.60036   -14.72674     0.36801    -1.20228    -0.51966
  in kB     -27.73257   -27.08279   -29.32578     0.73282    -2.39414    -1.03482
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.05 kB
  Total+kin.   -27.732     -27.083     -29.326       0.733      -2.394      -1.035
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09608      0.25511      6.51240        -0.026524     -0.005848     -0.006716
      0.41194     -3.99893      4.78595         0.053012      0.039794      0.006192
      1.46458     -3.09445      4.71644         0.165967     -0.098605      0.000627
      1.17138     -1.99140      4.77388         0.080588     -0.008219     -0.008578
     -1.98559      3.60168      8.64834         0.038454     -0.055260      0.003602
      2.12006     -3.26445      5.58841         0.029978     -0.046747      0.004154
     -5.04737     -1.68820      9.73602        -0.006446     -0.006708      0.003369
     -4.23079     -3.35334      7.84172        -0.011700      0.003438     -0.002759
     -3.35637     -0.84556      7.87180        -0.008985      0.002400      0.002447
     -1.78158      0.14100      9.79135        -0.010877      0.009894     -0.002388
     -1.76423      1.36983      2.44853        -0.019951     -0.002012      0.017745
     -1.74206      1.14738      7.35801        -0.002853     -0.003156     -0.009562
     -0.93271      1.81218      4.90182         0.023368     -0.000279     -0.001053
     -0.81769      3.51916      6.93281        -0.005073     -0.003239      0.007038
     -0.75133     -1.32597      7.78859        -0.005689      0.001517      0.007895
     -0.53226     -1.03565     11.88229        -0.006169      0.004375     -0.008193
     -4.42005      2.13012      9.67653        -0.030224      0.164124      0.009797
      0.70206     -3.49814      7.68916        -0.013681     -0.003599      0.009257
      0.83234      5.57761      6.67432        -0.002521     -0.007850     -0.005825
      0.78827      1.15222      2.92258         0.000054      0.016905     -0.026225
      0.89660     -1.84481      9.81312         0.006388      0.005620     -0.002601
      0.88222      1.45864      6.86176         0.001143      0.005321      0.022161
      1.45047     -4.94356      9.80530         0.019716      0.002108      0.002187
      1.91536     -1.18517      7.46630        -0.003902     -0.002095     -0.004081
      1.78705     -0.36170      4.86779        -0.060730     -0.012513     -0.008897
     -2.09107      1.07710     12.21044        -0.023326     -0.000336     -0.004460
     -5.86626     -1.31144      7.24258        -0.011235      0.000650      0.004790
     -1.76756      5.90499      7.25065         0.004467      0.006420      0.003637
     -0.59550     -5.69893      8.23950        -0.009453     -0.007218      0.058408
      3.67757      0.90694      6.64737        -0.010466     -0.005547     -0.042829
      4.53327      3.40813      6.96845        -0.014019     -0.001439     -0.009727
     -4.62597     -1.81169      8.16776        -0.016225      0.003994      0.003168
     -1.88726     -0.24033      8.19907        -0.014754      0.002897     -0.002745
     -1.87989     -0.30023     11.36325        -0.016825      0.001688     -0.007026
     -0.68500      5.05174      6.40165        -0.010326     -0.002642      0.004125
     -0.58604      1.94514      6.49321         0.005741     -0.005321     -0.000835
     -0.54748      1.96740      3.32787        -0.007850      0.006058     -0.012077
      0.72352     -1.93104      8.20351        -0.007937     -0.000558     -0.003706
      0.75564     -1.92820     11.41934        -0.011070      0.000698     -0.007654
      0.86110     -5.00395      8.30073        -0.015587     -0.002476      0.021449
      2.04803      0.25835      3.40104        -0.034603      0.007069     -0.004552
      4.91039      1.88212      6.47405        -0.009875     -0.003302     -0.009561
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73012419 eV

  ML energy  without entropy=     -320.73012419  ML energy(sigma->0) =     -320.73012419

      MLFF:  cpu time      0.0102: real time      0.0135
     LOOP+:  cpu time      0.0102: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.29222860 E(eV): -.32073012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1264  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92810   -13.60336   -14.72679     0.36652    -1.20156    -0.51999
  in kB     -27.73543   -27.08876   -29.32587     0.72986    -2.39269    -1.03546
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.05 kB
  Total+kin.   -27.735     -27.089     -29.326       0.730      -2.393      -1.035
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09604      0.25510      6.51239        -0.026461     -0.005920     -0.006802
      0.41214     -3.99878      4.78597         0.053174      0.039720      0.006212
      1.46520     -3.09482      4.71644         0.165831     -0.098412      0.000800
      1.17259     -1.99152      4.77375         0.080349     -0.008278     -0.008462
     -1.98502      3.60085      8.64839         0.038395     -0.055029      0.003618
      2.12051     -3.26515      5.58847         0.029980     -0.046653      0.004172
     -5.04739     -1.68822      9.73603        -0.006463     -0.006738      0.003358
     -4.23082     -3.35333      7.84171        -0.011713      0.003434     -0.002803
     -3.35640     -0.84555      7.87181        -0.009002      0.002403      0.002460
     -1.78161      0.14102      9.79134        -0.010881      0.009911     -0.002392
     -1.76429      1.36983      2.44858        -0.019956     -0.002011      0.017736
     -1.74207      1.14737      7.35798        -0.002876     -0.003161     -0.009578
     -0.93264      1.81218      4.90182         0.023343     -0.000262     -0.001067
     -0.81771      3.51916      6.93283        -0.005001     -0.003250      0.006997
     -0.75135     -1.32597      7.78862        -0.005706      0.001507      0.007905
     -0.53227     -1.03564     11.88227        -0.006185      0.004376     -0.008201
     -4.42014      2.13058      9.67656        -0.030075      0.164205      0.009745
      0.70202     -3.49815      7.68918        -0.013683     -0.003596      0.009257
      0.83233      5.57759      6.67431        -0.002528     -0.007839     -0.005842
      0.78827      1.15227      2.92251         0.000046      0.016850     -0.026149
      0.89662     -1.84480      9.81311         0.006384      0.005616     -0.002596
      0.88223      1.45865      6.86182         0.001129      0.005242      0.022108
      1.45052     -4.94356      9.80531         0.019714      0.002102      0.002179
      1.91535     -1.18517      7.46629        -0.003904     -0.002097     -0.004057
      1.78688     -0.36174      4.86777        -0.060395     -0.012629     -0.008889
     -2.09113      1.07710     12.21042        -0.023341     -0.000326     -0.004473
     -5.86629     -1.31144      7.24259        -0.011256      0.000654      0.004798
     -1.76754      5.90501      7.25066         0.004445      0.006398      0.003602
     -0.59552     -5.69895      8.23967        -0.009467     -0.007197      0.058333
      3.67754      0.90692      6.64725        -0.010458     -0.005543     -0.042804
      4.53323      3.40813      6.96842        -0.014026     -0.001442     -0.009734
     -4.62599     -1.81169      8.16777        -0.016250      0.003981      0.003157
     -1.88728     -0.24033      8.19907        -0.014774      0.002898     -0.002747
     -1.87992     -0.30023     11.36323        -0.016849      0.001704     -0.007033
     -0.68501      5.05174      6.40166        -0.010321     -0.002660      0.004101
     -0.58603      1.94513      6.49321         0.005736     -0.005333     -0.000857
     -0.54750      1.96741      3.32785        -0.007851      0.006053     -0.012092
      0.72351     -1.93104      8.20351        -0.007949     -0.000558     -0.003691
      0.75562     -1.92820     11.41933        -0.011095      0.000697     -0.007651
      0.86108     -5.00395      8.30077        -0.015624     -0.002482      0.021444
      2.04797      0.25836      3.40104        -0.034548      0.006971     -0.004486
      4.91037      1.88211      6.47403        -0.009887     -0.003309     -0.009574
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73062356 eV

  ML energy  without entropy=     -320.73062356  ML energy(sigma->0) =     -320.73062356

      MLFF:  cpu time      0.0109: real time      0.0127
     LOOP+:  cpu time      0.0109: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.29427044 E(eV): -.32073062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1265  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92954   -13.60636   -14.72680     0.36503    -1.20083    -0.52030
  in kB     -27.73829   -27.09474   -29.32591     0.72690    -2.39125    -1.03610
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.05 kB
  Total+kin.   -27.738     -27.095     -29.326       0.727      -2.391      -1.036
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09599      0.25509      6.51238        -0.026396     -0.005993     -0.006889
      0.41234     -3.99863      4.78600         0.053334      0.039645      0.006232
      1.46583     -3.09519      4.71644         0.165692     -0.098218      0.000974
      1.17381     -1.99165      4.77362         0.080108     -0.008335     -0.008346
     -1.98444      3.60002      8.64845         0.038335     -0.054796      0.003635
      2.12096     -3.26585      5.58853         0.029981     -0.046557      0.004185
     -5.04741     -1.68824      9.73604        -0.006481     -0.006768      0.003347
     -4.23085     -3.35332      7.84170        -0.011726      0.003430     -0.002848
     -3.35642     -0.84554      7.87181        -0.009019      0.002406      0.002472
     -1.78164      0.14105      9.79134        -0.010885      0.009929     -0.002396
     -1.76435      1.36982      2.44863        -0.019960     -0.002009      0.017727
     -1.74207      1.14736      7.35796        -0.002898     -0.003166     -0.009595
     -0.93258      1.81218      4.90182         0.023317     -0.000245     -0.001081
     -0.81772      3.51915      6.93285        -0.004929     -0.003260      0.006955
     -0.75136     -1.32597      7.78864        -0.005722      0.001498      0.007915
     -0.53229     -1.03563     11.88225        -0.006201      0.004377     -0.008209
     -4.42022      2.13105      9.67659        -0.029925      0.164284      0.009694
      0.70198     -3.49816      7.68921        -0.013685     -0.003592      0.009256
      0.83232      5.57757      6.67429        -0.002535     -0.007827     -0.005859
      0.78827      1.15232      2.92243         0.000040      0.016793     -0.026069
      0.89664     -1.84478      9.81310         0.006380      0.005611     -0.002591
      0.88223      1.45867      6.86188         0.001114      0.005163      0.022054
      1.45058     -4.94355      9.80531         0.019711      0.002095      0.002171
      1.91534     -1.18518      7.46628        -0.003905     -0.002099     -0.004033
      1.78671     -0.36177      4.86774        -0.060059     -0.012744     -0.008881
     -2.09120      1.07710     12.21041        -0.023356     -0.000315     -0.004485
     -5.86633     -1.31144      7.24260        -0.011277      0.000659      0.004806
     -1.76753      5.90503      7.25067         0.004423      0.006376      0.003567
     -0.59555     -5.69897      8.23983        -0.009481     -0.007176      0.058258
      3.67751      0.90691      6.64713        -0.010450     -0.005539     -0.042779
      4.53319      3.40813      6.96840        -0.014033     -0.001445     -0.009742
     -4.62602     -1.81168      8.16777        -0.016276      0.003969      0.003145
     -1.88731     -0.24032      8.19906        -0.014794      0.002900     -0.002749
     -1.87994     -0.30023     11.36322        -0.016872      0.001721     -0.007039
     -0.68503      5.05174      6.40166        -0.010317     -0.002678      0.004076
     -0.58603      1.94512      6.49320         0.005731     -0.005346     -0.000878
     -0.54751      1.96742      3.32783        -0.007853      0.006047     -0.012106
      0.72350     -1.93105      8.20350        -0.007961     -0.000558     -0.003677
      0.75561     -1.92819     11.41931        -0.011120      0.000695     -0.007647
      0.86105     -5.00396      8.30080        -0.015661     -0.002489      0.021438
      2.04792      0.25837      3.40103        -0.034492      0.006873     -0.004420
      4.91036      1.88211      6.47401        -0.009898     -0.003315     -0.009588
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73112285 eV

  ML energy  without entropy=     -320.73112285  ML energy(sigma->0) =     -320.73112285

      MLFF:  cpu time      0.0097: real time      0.0180
     LOOP+:  cpu time      0.0097: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.29631363 E(eV): -.32073112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1266  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93098   -13.60937   -14.72682     0.36356    -1.20010    -0.52063
  in kB     -27.74115   -27.10072   -29.32593     0.72396    -2.38979    -1.03674
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.06 kB
  Total+kin.   -27.741     -27.101     -29.326       0.724      -2.390      -1.037
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09595      0.25508      6.51236        -0.026331     -0.006065     -0.006975
      0.41254     -3.99848      4.78602         0.053495      0.039569      0.006253
      1.46645     -3.09556      4.71645         0.165551     -0.098022      0.001149
      1.17502     -1.99177      4.77350         0.079866     -0.008392     -0.008230
     -1.98386      3.59919      8.64850         0.038274     -0.054563      0.003651
      2.12141     -3.26656      5.58860         0.029981     -0.046460      0.004198
     -5.04743     -1.68826      9.73605        -0.006498     -0.006798      0.003336
     -4.23089     -3.35331      7.84170        -0.011739      0.003426     -0.002892
     -3.35645     -0.84554      7.87182        -0.009036      0.002409      0.002484
     -1.78167      0.14108      9.79133        -0.010889      0.009947     -0.002400
     -1.76440      1.36981      2.44868        -0.019964     -0.002008      0.017717
     -1.74208      1.14736      7.35793        -0.002920     -0.003171     -0.009611
     -0.93251      1.81218      4.90181         0.023291     -0.000228     -0.001095
     -0.81773      3.51914      6.93287        -0.004857     -0.003270      0.006913
     -0.75138     -1.32596      7.78866        -0.005738      0.001489      0.007924
     -0.53231     -1.03562     11.88223        -0.006217      0.004377     -0.008216
     -4.42031      2.13151      9.67662        -0.029772      0.164359      0.009642
      0.70194     -3.49817      7.68924        -0.013688     -0.003589      0.009256
      0.83232      5.57755      6.67427        -0.002543     -0.007815     -0.005876
      0.78827      1.15237      2.92236         0.000033      0.016735     -0.025988
      0.89666     -1.84476      9.81310         0.006376      0.005607     -0.002586
      0.88223      1.45868      6.86195         0.001099      0.005083      0.022000
      1.45063     -4.94354      9.80532         0.019708      0.002089      0.002162
      1.91533     -1.18518      7.46627        -0.003907     -0.002101     -0.004009
      1.78654     -0.36181      4.86772        -0.059722     -0.012858     -0.008872
     -2.09126      1.07709     12.21040        -0.023370     -0.000304     -0.004498
     -5.86636     -1.31144      7.24262        -0.011298      0.000664      0.004814
     -1.76752      5.90505      7.25068         0.004401      0.006353      0.003532
     -0.59558     -5.69899      8.24000        -0.009494     -0.007155      0.058181
      3.67748      0.90689      6.64701        -0.010442     -0.005535     -0.042752
      4.53315      3.40812      6.96837        -0.014041     -0.001448     -0.009750
     -4.62604     -1.81167      8.16778        -0.016301      0.003956      0.003134
     -1.88733     -0.24032      8.19906        -0.014814      0.002902     -0.002751
     -1.87997     -0.30022     11.36321        -0.016896      0.001738     -0.007046
     -0.68505      5.05173      6.40167        -0.010312     -0.002696      0.004051
     -0.58602      1.94511      6.49320         0.005726     -0.005359     -0.000900
     -0.54752      1.96743      3.32781        -0.007854      0.006041     -0.012120
      0.72348     -1.93105      8.20350        -0.007973     -0.000559     -0.003662
      0.75559     -1.92819     11.41930        -0.011145      0.000694     -0.007644
      0.86103     -5.00396      8.30084        -0.015697     -0.002495      0.021432
      2.04786      0.25838      3.40102        -0.034435      0.006774     -0.004354
      4.91034      1.88210      6.47400        -0.009910     -0.003321     -0.009601
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73162202 eV

  ML energy  without entropy=     -320.73162202  ML energy(sigma->0) =     -320.73162202

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.29835815 E(eV): -.32073162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1267  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93242   -13.61237   -14.72682     0.36209    -1.19936    -0.52095
  in kB     -27.74402   -27.10671   -29.32594     0.72103    -2.38832    -1.03738
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.06 kB
  Total+kin.   -27.744     -27.107     -29.326       0.721      -2.388      -1.037
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09590      0.25507      6.51235        -0.026265     -0.006138     -0.007061
      0.41274     -3.99833      4.78604         0.053654      0.039492      0.006273
      1.46708     -3.09593      4.71645         0.165407     -0.097823      0.001324
      1.17623     -1.99190      4.77337         0.079622     -0.008447     -0.008113
     -1.98328      3.59836      8.64855         0.038214     -0.054328      0.003668
      2.12186     -3.26726      5.58866         0.029981     -0.046361      0.004212
     -5.04744     -1.68828      9.73606        -0.006515     -0.006828      0.003324
     -4.23092     -3.35330      7.84169        -0.011752      0.003422     -0.002937
     -3.35647     -0.84553      7.87183        -0.009053      0.002411      0.002497
     -1.78170      0.14111      9.79132        -0.010892      0.009964     -0.002404
     -1.76446      1.36981      2.44873        -0.019967     -0.002006      0.017707
     -1.74209      1.14735      7.35790        -0.002942     -0.003177     -0.009627
     -0.93244      1.81218      4.90181         0.023265     -0.000212     -0.001109
     -0.81775      3.51913      6.93289        -0.004785     -0.003280      0.006871
     -0.75140     -1.32596      7.78868        -0.005754      0.001480      0.007934
     -0.53233     -1.03560     11.88220        -0.006233      0.004378     -0.008224
     -4.42039      2.13198      9.67664        -0.029619      0.164431      0.009589
      0.70190     -3.49818      7.68926        -0.013690     -0.003586      0.009255
      0.83231      5.57753      6.67426        -0.002550     -0.007803     -0.005894
      0.78827      1.15242      2.92229         0.000027      0.016677     -0.025907
      0.89668     -1.84475      9.81309         0.006372      0.005603     -0.002580
      0.88224      1.45870      6.86201         0.001084      0.005003      0.021945
      1.45069     -4.94354      9.80532         0.019704      0.002082      0.002153
      1.91532     -1.18519      7.46625        -0.003908     -0.002104     -0.003986
      1.78637     -0.36185      4.86769        -0.059383     -0.012971     -0.008863
     -2.09133      1.07709     12.21039        -0.023384     -0.000293     -0.004511
     -5.86639     -1.31143      7.24263        -0.011318      0.000668      0.004822
     -1.76750      5.90506      7.25069         0.004379      0.006330      0.003497
     -0.59561     -5.69901      8.24016        -0.009508     -0.007134      0.058102
      3.67745      0.90687      6.64689        -0.010434     -0.005531     -0.042725
      4.53311      3.40812      6.96834        -0.014048     -0.001451     -0.009757
     -4.62607     -1.81167      8.16778        -0.016327      0.003943      0.003122
     -1.88735     -0.24031      8.19905        -0.014835      0.002904     -0.002753
     -1.88000     -0.30022     11.36320        -0.016919      0.001755     -0.007053
     -0.68506      5.05173      6.40168        -0.010307     -0.002714      0.004026
     -0.58601      1.94510      6.49320         0.005721     -0.005373     -0.000922
     -0.54753      1.96744      3.32779        -0.007854      0.006035     -0.012133
      0.72347     -1.93105      8.20349        -0.007985     -0.000559     -0.003647
      0.75557     -1.92819     11.41929        -0.011170      0.000693     -0.007640
      0.86100     -5.00397      8.30087        -0.015734     -0.002501      0.021425
      2.04781      0.25840      3.40102        -0.034378      0.006675     -0.004287
      4.91033      1.88210      6.47398        -0.009921     -0.003326     -0.009614
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73212108 eV

  ML energy  without entropy=     -320.73212108  ML energy(sigma->0) =     -320.73212108

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.30040403 E(eV): -.32073212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1268  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93386   -13.61538   -14.72682     0.36063    -1.19862    -0.52128
  in kB     -27.74690   -27.11270   -29.32594     0.71812    -2.38684    -1.03803
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.06 kB
  Total+kin.   -27.747     -27.113     -29.326       0.718      -2.387      -1.038
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09586      0.25506      6.51234        -0.026198     -0.006211     -0.007147
      0.41295     -3.99818      4.78607         0.053814      0.039415      0.006295
      1.46770     -3.09630      4.71646         0.165260     -0.097622      0.001500
      1.17744     -1.99203      4.77324         0.079377     -0.008502     -0.007996
     -1.98270      3.59753      8.64861         0.038153     -0.054092      0.003684
      2.12232     -3.26796      5.58872         0.029981     -0.046262      0.004226
     -5.04746     -1.68830      9.73607        -0.006532     -0.006858      0.003313
     -4.23095     -3.35329      7.84168        -0.011764      0.003417     -0.002981
     -3.35650     -0.84552      7.87183        -0.009070      0.002414      0.002509
     -1.78173      0.14114      9.79132        -0.010896      0.009982     -0.002408
     -1.76452      1.36980      2.44878        -0.019970     -0.002004      0.017697
     -1.74210      1.14734      7.35788        -0.002964     -0.003182     -0.009643
     -0.93238      1.81218      4.90181         0.023238     -0.000196     -0.001123
     -0.81776      3.51912      6.93291        -0.004712     -0.003290      0.006829
     -0.75141     -1.32595      7.78871        -0.005770      0.001471      0.007944
     -0.53234     -1.03559     11.88218        -0.006250      0.004379     -0.008232
     -4.42048      2.13245      9.67667        -0.029463      0.164501      0.009537
      0.70186     -3.49819      7.68929        -0.013692     -0.003582      0.009254
      0.83230      5.57750      6.67424        -0.002558     -0.007790     -0.005911
      0.78827      1.15246      2.92221         0.000020      0.016617     -0.025825
      0.89669     -1.84473      9.81308         0.006367      0.005598     -0.002575
      0.88224      1.45871      6.86207         0.001069      0.004923      0.021889
      1.45074     -4.94353      9.80533         0.019700      0.002075      0.002144
      1.91531     -1.18520      7.46624        -0.003910     -0.002107     -0.003962
      1.78620     -0.36188      4.86767        -0.059044     -0.013085     -0.008854
     -2.09140      1.07709     12.21037        -0.023398     -0.000281     -0.004523
     -5.86642     -1.31143      7.24264        -0.011339      0.000673      0.004831
     -1.76749      5.90508      7.25070         0.004357      0.006306      0.003462
     -0.59563     -5.69903      8.24033        -0.009521     -0.007113      0.058023
      3.67742      0.90686      6.64677        -0.010425     -0.005527     -0.042697
      4.53307      3.40811      6.96831        -0.014055     -0.001454     -0.009765
     -4.62610     -1.81166      8.16779        -0.016352      0.003930      0.003110
     -1.88738     -0.24031      8.19905        -0.014855      0.002906     -0.002755
     -1.88003     -0.30022     11.36319        -0.016942      0.001772     -0.007059
     -0.68508      5.05172      6.40168        -0.010302     -0.002732      0.004000
     -0.58600      1.94510      6.49320         0.005716     -0.005386     -0.000944
     -0.54755      1.96745      3.32777        -0.007855      0.006028     -0.012147
      0.72346     -1.93105      8.20348        -0.007997     -0.000559     -0.003631
      0.75555     -1.92819     11.41928        -0.011195      0.000692     -0.007636
      0.86098     -5.00397      8.30091        -0.015770     -0.002507      0.021417
      2.04775      0.25841      3.40101        -0.034319      0.006575     -0.004221
      4.91031      1.88209      6.47397        -0.009933     -0.003332     -0.009627
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73262002 eV

  ML energy  without entropy=     -320.73262002  ML energy(sigma->0) =     -320.73262002

      MLFF:  cpu time      0.0103: real time      0.0133
     LOOP+:  cpu time      0.0103: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.30245125 E(eV): -.32073262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1269  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93531   -13.61840   -14.72681     0.35917    -1.19787    -0.52160
  in kB     -27.74978   -27.11871   -29.32592     0.71523    -2.38535    -1.03869
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.06 kB
  Total+kin.   -27.750     -27.119     -29.326       0.715      -2.385      -1.039
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09581      0.25505      6.51233        -0.026130     -0.006283     -0.007233
      0.41315     -3.99803      4.78609         0.053972      0.039337      0.006316
      1.46833     -3.09668      4.71646         0.165110     -0.097419      0.001676
      1.17865     -1.99215      4.77312         0.079130     -0.008557     -0.007879
     -1.98212      3.59671      8.64867         0.038092     -0.053854      0.003701
      2.12278     -3.26867      5.58879         0.029981     -0.046162      0.004241
     -5.04748     -1.68832      9.73608        -0.006550     -0.006887      0.003301
     -4.23099     -3.35329      7.84167        -0.011776      0.003412     -0.003026
     -3.35653     -0.84552      7.87184        -0.009087      0.002417      0.002521
     -1.78176      0.14116      9.79131        -0.010900      0.009999     -0.002412
     -1.76457      1.36980      2.44883        -0.019973     -0.002001      0.017686
     -1.74211      1.14733      7.35785        -0.002987     -0.003188     -0.009659
     -0.93231      1.81218      4.90180         0.023211     -0.000180     -0.001137
     -0.81778      3.51911      6.93293        -0.004639     -0.003300      0.006786
     -0.75143     -1.32595      7.78873        -0.005787      0.001462      0.007953
     -0.53236     -1.03558     11.88216        -0.006266      0.004380     -0.008239
     -4.42056      2.13291      9.67670        -0.029306      0.164567      0.009483
      0.70183     -3.49820      7.68931        -0.013694     -0.003579      0.009254
      0.83230      5.57748      6.67422        -0.002566     -0.007777     -0.005928
      0.78827      1.15251      2.92214         0.000013      0.016557     -0.025742
      0.89671     -1.84472      9.81307         0.006363      0.005594     -0.002570
      0.88224      1.45873      6.86214         0.001053      0.004841      0.021834
      1.45080     -4.94353      9.80534         0.019696      0.002068      0.002135
      1.91530     -1.18520      7.46623        -0.003911     -0.002110     -0.003939
      1.78603     -0.36192      4.86764        -0.058704     -0.013197     -0.008844
     -2.09146      1.07709     12.21036        -0.023411     -0.000270     -0.004536
     -5.86645     -1.31143      7.24266        -0.011360      0.000677      0.004839
     -1.76748      5.90510      7.25071         0.004335      0.006282      0.003427
     -0.59566     -5.69905      8.24049        -0.009534     -0.007092      0.057942
      3.67739      0.90684      6.64664        -0.010416     -0.005523     -0.042668
      4.53303      3.40811      6.96829        -0.014062     -0.001457     -0.009772
     -4.62612     -1.81165      8.16779        -0.016377      0.003916      0.003097
     -1.88740     -0.24031      8.19904        -0.014874      0.002907     -0.002758
     -1.88005     -0.30022     11.36318        -0.016965      0.001790     -0.007066
     -0.68510      5.05172      6.40169        -0.010297     -0.002750      0.003974
     -0.58599      1.94509      6.49320         0.005710     -0.005400     -0.000966
     -0.54756      1.96746      3.32775        -0.007856      0.006021     -0.012160
      0.72344     -1.93105      8.20348        -0.008009     -0.000559     -0.003616
      0.75553     -1.92819     11.41926        -0.011220      0.000691     -0.007632
      0.86095     -5.00397      8.30094        -0.015806     -0.002513      0.021409
      2.04769      0.25842      3.40100        -0.034259      0.006475     -0.004154
      4.91029      1.88209      6.47395        -0.009944     -0.003337     -0.009639
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73311885 eV

  ML energy  without entropy=     -320.73311885  ML energy(sigma->0) =     -320.73311885

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.30449987 E(eV): -.32073312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1270  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93678   -13.62144   -14.72680     0.35775    -1.19712    -0.52193
  in kB     -27.75270   -27.12477   -29.32590     0.71239    -2.38386    -1.03933
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.07 kB
  Total+kin.   -27.753     -27.125     -29.326       0.712      -2.384      -1.039
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09577      0.25504      6.51232        -0.026062     -0.006356     -0.007319
      0.41336     -3.99788      4.78612         0.054130      0.039258      0.006338
      1.46896     -3.09705      4.71647         0.164957     -0.097213      0.001853
      1.17986     -1.99228      4.77300         0.078885     -0.008615     -0.007763
     -1.98153      3.59588      8.64872         0.038030     -0.053616      0.003717
      2.12323     -3.26938      5.58885         0.029980     -0.046060      0.004255
     -5.04750     -1.68834      9.73609        -0.006567     -0.006916      0.003289
     -4.23102     -3.35328      7.84166        -0.011788      0.003407     -0.003070
     -3.35655     -0.84551      7.87185        -0.009104      0.002419      0.002533
     -1.78179      0.14119      9.79130        -0.010904      0.010016     -0.002416
     -1.76463      1.36979      2.44888        -0.019976     -0.001999      0.017675
     -1.74212      1.14732      7.35782        -0.003009     -0.003193     -0.009675
     -0.93225      1.81218      4.90180         0.023183     -0.000164     -0.001151
     -0.81779      3.51910      6.93295        -0.004566     -0.003310      0.006743
     -0.75145     -1.32594      7.78875        -0.005803      0.001454      0.007962
     -0.53238     -1.03557     11.88213        -0.006282      0.004381     -0.008247
     -4.42065      2.13339      9.67673        -0.029148      0.164630      0.009430
      0.70179     -3.49821      7.68934        -0.013696     -0.003575      0.009253
      0.83229      5.57746      6.67421        -0.002573     -0.007764     -0.005945
      0.78827      1.15256      2.92206         0.000006      0.016496     -0.025658
      0.89673     -1.84470      9.81307         0.006358      0.005589     -0.002564
      0.88225      1.45874      6.86220         0.001038      0.004760      0.021777
      1.45086     -4.94352      9.80534         0.019691      0.002061      0.002126
      1.91528     -1.18521      7.46622        -0.003916     -0.002109     -0.003915
      1.78586     -0.36196      4.86762        -0.058362     -0.013308     -0.008833
     -2.09153      1.07709     12.21035        -0.023424     -0.000259     -0.004548
     -5.86649     -1.31143      7.24267        -0.011380      0.000681      0.004846
     -1.76747      5.90512      7.25072         0.004312      0.006257      0.003392
     -0.59569     -5.69907      8.24066        -0.009547     -0.007071      0.057860
      3.67736      0.90683      6.64652        -0.010406     -0.005518     -0.042639
      4.53299      3.40811      6.96826        -0.014069     -0.001459     -0.009780
     -4.62615     -1.81165      8.16780        -0.016402      0.003903      0.003085
     -1.88743     -0.24030      8.19904        -0.014894      0.002909     -0.002760
     -1.88008     -0.30021     11.36317        -0.016988      0.001807     -0.007073
     -0.68511      5.05171      6.40170        -0.010291     -0.002768      0.003947
     -0.58598      1.94508      6.49320         0.005705     -0.005414     -0.000987
     -0.54757      1.96747      3.32773        -0.007856      0.006014     -0.012173
      0.72343     -1.93105      8.20347        -0.008021     -0.000559     -0.003600
      0.75551     -1.92819     11.41925        -0.011245      0.000690     -0.007628
      0.86092     -5.00398      8.30098        -0.015841     -0.002519      0.021401
      2.04764      0.25843      3.40099        -0.034199      0.006374     -0.004087
      4.91028      1.88208      6.47394        -0.009955     -0.003343     -0.009652
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73361756 eV

  ML energy  without entropy=     -320.73361756  ML energy(sigma->0) =     -320.73361756

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.30654986 E(eV): -.32073362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1271  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93823   -13.62446   -14.72678     0.35631    -1.19636    -0.52226
  in kB     -27.75560   -27.13078   -29.32586     0.70953    -2.38235    -1.03999
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.07 kB
  Total+kin.   -27.755     -27.131     -29.326       0.709      -2.382      -1.040
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09572      0.25503      6.51230        -0.025993     -0.006428     -0.007405
      0.41356     -3.99773      4.78614         0.054287      0.039179      0.006361
      1.46960     -3.09742      4.71647         0.164802     -0.097005      0.002030
      1.18108     -1.99242      4.77288         0.078635     -0.008667     -0.007644
     -1.98095      3.59506      8.64878         0.037968     -0.053376      0.003734
      2.12369     -3.27008      5.58892         0.029979     -0.045958      0.004270
     -5.04752     -1.68836      9.73609        -0.006585     -0.006945      0.003277
     -4.23106     -3.35327      7.84165        -0.011800      0.003402     -0.003115
     -3.35658     -0.84550      7.87185        -0.009121      0.002421      0.002545
     -1.78183      0.14122      9.79130        -0.010907      0.010034     -0.002420
     -1.76469      1.36979      2.44893        -0.019978     -0.001997      0.017663
     -1.74212      1.14731      7.35779        -0.003031     -0.003199     -0.009692
     -0.93218      1.81218      4.90180         0.023155     -0.000149     -0.001165
     -0.81780      3.51909      6.93297        -0.004493     -0.003319      0.006699
     -0.75146     -1.32594      7.78877        -0.005819      0.001445      0.007972
     -0.53240     -1.03555     11.88211        -0.006298      0.004382     -0.008255
     -4.42073      2.13386      9.67675        -0.028988      0.164690      0.009376
      0.70175     -3.49822      7.68937        -0.013698     -0.003571      0.009252
      0.83228      5.57744      6.67419        -0.002581     -0.007751     -0.005963
      0.78827      1.15261      2.92199        -0.000001      0.016434     -0.025574
      0.89675     -1.84468      9.81306         0.006353      0.005585     -0.002559
      0.88225      1.45875      6.86226         0.001023      0.004678      0.021720
      1.45091     -4.94351      9.80535         0.019685      0.002054      0.002117
      1.91527     -1.18521      7.46621        -0.003918     -0.002112     -0.003892
      1.78569     -0.36200      4.86759        -0.058020     -0.013419     -0.008822
     -2.09160      1.07709     12.21033        -0.023436     -0.000248     -0.004561
     -5.86652     -1.31143      7.24268        -0.011401      0.000686      0.004854
     -1.76746      5.90514      7.25073         0.004290      0.006233      0.003358
     -0.59571     -5.69909      8.24083        -0.009560     -0.007049      0.057777
      3.67733      0.90681      6.64640        -0.010397     -0.005514     -0.042608
      4.53295      3.40810      6.96823        -0.014076     -0.001462     -0.009787
     -4.62618     -1.81164      8.16780        -0.016427      0.003889      0.003072
     -1.88745     -0.24030      8.19904        -0.014914      0.002911     -0.002762
     -1.88011     -0.30021     11.36315        -0.017011      0.001825     -0.007080
     -0.68513      5.05171      6.40170        -0.010285     -0.002786      0.003920
     -0.58597      1.94507      6.49319         0.005699     -0.005428     -0.001009
     -0.54759      1.96748      3.32771        -0.007856      0.006006     -0.012186
      0.72342     -1.93105      8.20347        -0.008033     -0.000559     -0.003584
      0.75550     -1.92819     11.41924        -0.011270      0.000689     -0.007623
      0.86090     -5.00398      8.30101        -0.015877     -0.002525      0.021392
      2.04758      0.25844      3.40099        -0.034137      0.006273     -0.004020
      4.91026      1.88208      6.47392        -0.009966     -0.003348     -0.009665
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73411615 eV

  ML energy  without entropy=     -320.73411615  ML energy(sigma->0) =     -320.73411615

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.30860128 E(eV): -.32073412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1272  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93969   -13.62749   -14.72675     0.35488    -1.19559    -0.52260
  in kB     -27.75851   -27.13681   -29.32580     0.70669    -2.38082    -1.04066
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.07 kB
  Total+kin.   -27.758     -27.137     -29.326       0.707      -2.381      -1.041
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09568      0.25502      6.51229        -0.025923     -0.006500     -0.007490
      0.41377     -3.99758      4.78616         0.054444      0.039099      0.006383
      1.47023     -3.09779      4.71648         0.164644     -0.096795      0.002208
      1.18229     -1.99255      4.77276         0.078384     -0.008719     -0.007526
     -1.98037      3.59423      8.64884         0.037906     -0.053136      0.003750
      2.12415     -3.27079      5.58898         0.029977     -0.045855      0.004285
     -5.04754     -1.68838      9.73610        -0.006603     -0.006974      0.003265
     -4.23109     -3.35326      7.84164        -0.011812      0.003397     -0.003159
     -3.35660     -0.84550      7.87186        -0.009138      0.002424      0.002557
     -1.78186      0.14125      9.79129        -0.010911      0.010051     -0.002424
     -1.76474      1.36978      2.44898        -0.019980     -0.001994      0.017651
     -1.74213      1.14730      7.35777        -0.003052     -0.003204     -0.009708
     -0.93211      1.81218      4.90179         0.023127     -0.000133     -0.001179
     -0.81782      3.51908      6.93299        -0.004419     -0.003329      0.006655
     -0.75148     -1.32594      7.78880        -0.005835      0.001436      0.007981
     -0.53242     -1.03554     11.88208        -0.006315      0.004383     -0.008262
     -4.42081      2.13433      9.67678        -0.028826      0.164748      0.009322
      0.70171     -3.49823      7.68939        -0.013700     -0.003567      0.009251
      0.83227      5.57741      6.67417        -0.002589     -0.007737     -0.005980
      0.78827      1.15265      2.92192        -0.000008      0.016371     -0.025489
      0.89677     -1.84467      9.81305         0.006348      0.005581     -0.002554
      0.88225      1.45877      6.86232         0.001007      0.004595      0.021663
      1.45097     -4.94351      9.80536         0.019680      0.002047      0.002108
      1.91526     -1.18522      7.46620        -0.003920     -0.002115     -0.003869
      1.78552     -0.36203      4.86756        -0.057676     -0.013530     -0.008811
     -2.09166      1.07709     12.21032        -0.023448     -0.000236     -0.004573
     -5.86655     -1.31142      7.24270        -0.011421      0.000690      0.004862
     -1.76744      5.90515      7.25074         0.004267      0.006207      0.003323
     -0.59574     -5.69911      8.24099        -0.009573     -0.007028      0.057692
      3.67730      0.90679      6.64628        -0.010387     -0.005509     -0.042576
      4.53291      3.40810      6.96820        -0.014083     -0.001465     -0.009794
     -4.62620     -1.81163      8.16781        -0.016452      0.003875      0.003059
     -1.88747     -0.24029      8.19903        -0.014934      0.002913     -0.002765
     -1.88014     -0.30021     11.36314        -0.017033      0.001843     -0.007087
     -0.68515      5.05171      6.40171        -0.010279     -0.002804      0.003893
     -0.58596      1.94506      6.49319         0.005694     -0.005442     -0.001031
     -0.54760      1.96749      3.32769        -0.007855      0.005998     -0.012198
      0.72340     -1.93105      8.20346        -0.008045     -0.000560     -0.003568
      0.75548     -1.92819     11.41923        -0.011296      0.000688     -0.007619
      0.86087     -5.00399      8.30105        -0.015912     -0.002531      0.021383
      2.04753      0.25845      3.40098        -0.034075      0.006171     -0.003953
      4.91025      1.88207      6.47391        -0.009977     -0.003353     -0.009677
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73461461 eV

  ML energy  without entropy=     -320.73461461  ML energy(sigma->0) =     -320.73461461

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.31065411 E(eV): -.32073461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1273  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94116   -13.63052   -14.72672     0.35347    -1.19482    -0.52293
  in kB     -27.76142   -27.14284   -29.32574     0.70387    -2.37928    -1.04133
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.08 kB
  Total+kin.   -27.761     -27.143     -29.326       0.704      -2.379      -1.041
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09564      0.25501      6.51228        -0.025852     -0.006573     -0.007575
      0.41398     -3.99743      4.78619         0.054600      0.039019      0.006407
      1.47086     -3.09817      4.71649         0.164483     -0.096582      0.002387
      1.18350     -1.99268      4.77264         0.078132     -0.008771     -0.007407
     -1.97978      3.59341      8.64889         0.037844     -0.052894      0.003767
      2.12462     -3.27150      5.58905         0.029976     -0.045751      0.004300
     -5.04756     -1.68840      9.73611        -0.006621     -0.007003      0.003252
     -4.23112     -3.35325      7.84164        -0.011824      0.003392     -0.003204
     -3.35663     -0.84549      7.87187        -0.009154      0.002426      0.002569
     -1.78189      0.14128      9.79128        -0.010914      0.010068     -0.002428
     -1.76480      1.36977      2.44903        -0.019981     -0.001991      0.017639
     -1.74214      1.14729      7.35774        -0.003074     -0.003210     -0.009724
     -0.93205      1.81218      4.90179         0.023099     -0.000118     -0.001193
     -0.81783      3.51907      6.93301        -0.004346     -0.003339      0.006611
     -0.75150     -1.32593      7.78882        -0.005851      0.001427      0.007990
     -0.53243     -1.03553     11.88206        -0.006331      0.004384     -0.008270
     -4.42090      2.13481      9.67681        -0.028663      0.164802      0.009267
      0.70167     -3.49824      7.68942        -0.013703     -0.003563      0.009250
      0.83227      5.57739      6.67415        -0.002597     -0.007723     -0.005997
      0.78827      1.15270      2.92184        -0.000016      0.016308     -0.025404
      0.89679     -1.84465      9.81304         0.006343      0.005576     -0.002548
      0.88225      1.45878      6.86239         0.000991      0.004512      0.021605
      1.45103     -4.94350      9.80536         0.019673      0.002040      0.002099
      1.91525     -1.18523      7.46619        -0.003922     -0.002119     -0.003846
      1.78536     -0.36207      4.86754        -0.057332     -0.013639     -0.008799
     -2.09173      1.07709     12.21031        -0.023460     -0.000225     -0.004586
     -5.86659     -1.31142      7.24271        -0.011442      0.000694      0.004870
     -1.76743      5.90517      7.25075         0.004245      0.006182      0.003288
     -0.59577     -5.69913      8.24116        -0.009585     -0.007006      0.057606
      3.67727      0.90678      6.64615        -0.010377     -0.005505     -0.042544
      4.53287      3.40809      6.96817        -0.014090     -0.001467     -0.009802
     -4.62623     -1.81163      8.16781        -0.016477      0.003861      0.003046
     -1.88750     -0.24029      8.19903        -0.014953      0.002915     -0.002767
     -1.88017     -0.30020     11.36313        -0.017056      0.001860     -0.007094
     -0.68517      5.05170      6.40172        -0.010273     -0.002822      0.003865
     -0.58595      1.94505      6.49319         0.005688     -0.005457     -0.001053
     -0.54761      1.96750      3.32767        -0.007855      0.005989     -0.012211
      0.72339     -1.93105      8.20345        -0.008057     -0.000560     -0.003552
      0.75546     -1.92819     11.41921        -0.011321      0.000687     -0.007614
      0.86085     -5.00399      8.30108        -0.015948     -0.002536      0.021373
      2.04747      0.25846      3.40097        -0.034012      0.006069     -0.003885
      4.91023      1.88206      6.47389        -0.009988     -0.003357     -0.009689
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73511294 eV

  ML energy  without entropy=     -320.73511294  ML energy(sigma->0) =     -320.73511294

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.31270840 E(eV): -.32073511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1274  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94262   -13.63355   -14.72668     0.35206    -1.19404    -0.52327
  in kB     -27.76435   -27.14888   -29.32566     0.70106    -2.37773    -1.04201
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.08 kB
  Total+kin.   -27.764     -27.149     -29.326       0.701      -2.378      -1.042
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09559      0.25500      6.51227        -0.025781     -0.006645     -0.007660
      0.41419     -3.99728      4.78621         0.054755      0.038938      0.006430
      1.47150     -3.09854      4.71650         0.164320     -0.096367      0.002566
      1.18471     -1.99282      4.77253         0.077879     -0.008822     -0.007289
     -1.97919      3.59259      8.64895         0.037781     -0.052651      0.003784
      2.12508     -3.27221      5.58912         0.029973     -0.045646      0.004315
     -5.04758     -1.68842      9.73612        -0.006638     -0.007032      0.003240
     -4.23116     -3.35324      7.84163        -0.011835      0.003386     -0.003249
     -3.35666     -0.84548      7.87188        -0.009171      0.002428      0.002581
     -1.78192      0.14131      9.79128        -0.010918      0.010085     -0.002432
     -1.76486      1.36977      2.44909        -0.019983     -0.001988      0.017626
     -1.74215      1.14728      7.35771        -0.003096     -0.003215     -0.009740
     -0.93198      1.81218      4.90179         0.023070     -0.000103     -0.001207
     -0.81784      3.51906      6.93303        -0.004272     -0.003349      0.006567
     -0.75151     -1.32593      7.78884        -0.005867      0.001418      0.007999
     -0.53245     -1.03552     11.88204        -0.006347      0.004385     -0.008277
     -4.42098      2.13529      9.67684        -0.028498      0.164853      0.009212
      0.70163     -3.49825      7.68945        -0.013705     -0.003559      0.009249
      0.83226      5.57737      6.67414        -0.002605     -0.007709     -0.006014
      0.78827      1.15275      2.92177        -0.000024      0.016244     -0.025317
      0.89680     -1.84464      9.81304         0.006338      0.005572     -0.002542
      0.88226      1.45879      6.86245         0.000976      0.004429      0.021546
      1.45108     -4.94350      9.80537         0.019666      0.002033      0.002089
      1.91524     -1.18523      7.46618        -0.003925     -0.002122     -0.003824
      1.78519     -0.36211      4.86751        -0.056986     -0.013748     -0.008787
     -2.09180      1.07709     12.21029        -0.023471     -0.000213     -0.004598
     -5.86662     -1.31142      7.24273        -0.011462      0.000699      0.004878
     -1.76742      5.90519      7.25076         0.004222      0.006156      0.003254
     -0.59580     -5.69915      8.24133        -0.009597     -0.006985      0.057519
      3.67724      0.90676      6.64603        -0.010366     -0.005500     -0.042511
      4.53283      3.40809      6.96814        -0.014097     -0.001470     -0.009809
     -4.62626     -1.81162      8.16782        -0.016501      0.003846      0.003033
     -1.88752     -0.24028      8.19902        -0.014973      0.002917     -0.002770
     -1.88019     -0.30020     11.36312        -0.017078      0.001879     -0.007101
     -0.68518      5.05170      6.40172        -0.010267     -0.002840      0.003837
     -0.58594      1.94504      6.49319         0.005682     -0.005472     -0.001074
     -0.54762      1.96751      3.32765        -0.007854      0.005980     -0.012223
      0.72338     -1.93105      8.20345        -0.008069     -0.000560     -0.003536
      0.75544     -1.92818     11.41920        -0.011347      0.000687     -0.007610
      0.86082     -5.00399      8.30112        -0.015983     -0.002542      0.021363
      2.04741      0.25847      3.40097        -0.033948      0.005966     -0.003818
      4.91021      1.88206      6.47387        -0.009998     -0.003362     -0.009702
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73561112 eV

  ML energy  without entropy=     -320.73561112  ML energy(sigma->0) =     -320.73561112

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.31476410 E(eV): -.32073561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1275  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94410   -13.63659   -14.72663     0.35066    -1.19325    -0.52361
  in kB     -27.76728   -27.15493   -29.32556     0.69828    -2.37616    -1.04269
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.08 kB
  Total+kin.   -27.767     -27.155     -29.326       0.698      -2.376      -1.043
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09555      0.25499      6.51225        -0.025709     -0.006717     -0.007745
      0.41440     -3.99713      4.78624         0.054909      0.038857      0.006454
      1.47214     -3.09891      4.71651         0.164153     -0.096149      0.002746
      1.18592     -1.99295      4.77241         0.077624     -0.008873     -0.007170
     -1.97861      3.59177      8.64901         0.037718     -0.052407      0.003800
      2.12554     -3.27292      5.58918         0.029971     -0.045539      0.004330
     -5.04759     -1.68844      9.73613        -0.006656     -0.007060      0.003227
     -4.23119     -3.35323      7.84162        -0.011846      0.003381     -0.003293
     -3.35668     -0.84548      7.87188        -0.009188      0.002430      0.002593
     -1.78195      0.14134      9.79127        -0.010921      0.010102     -0.002436
     -1.76492      1.36976      2.44914        -0.019984     -0.001985      0.017613
     -1.74216      1.14727      7.35768        -0.003118     -0.003221     -0.009756
     -0.93191      1.81218      4.90178         0.023040     -0.000089     -0.001221
     -0.81785      3.51905      6.93304        -0.004198     -0.003359      0.006522
     -0.75153     -1.32592      7.78887        -0.005883      0.001409      0.008007
     -0.53247     -1.03550     11.88201        -0.006364      0.004386     -0.008284
     -4.42107      2.13577      9.67686        -0.028331      0.164901      0.009157
      0.70159     -3.49826      7.68948        -0.013706     -0.003555      0.009248
      0.83225      5.57735      6.67412        -0.002612     -0.007694     -0.006031
      0.78827      1.15280      2.92170        -0.000031      0.016178     -0.025230
      0.89682     -1.84462      9.81303         0.006332      0.005567     -0.002537
      0.88226      1.45881      6.86251         0.000960      0.004345      0.021487
      1.45114     -4.94349      9.80537         0.019659      0.002025      0.002080
      1.91523     -1.18524      7.46616        -0.003927     -0.002125     -0.003801
      1.78502     -0.36215      4.86749        -0.056640     -0.013856     -0.008774
     -2.09187      1.07709     12.21028        -0.023482     -0.000201     -0.004610
     -5.86665     -1.31142      7.24274        -0.011483      0.000703      0.004885
     -1.76741      5.90521      7.25077         0.004199      0.006129      0.003219
     -0.59582     -5.69917      8.24149        -0.009609     -0.006963      0.057431
      3.67721      0.90675      6.64591        -0.010355     -0.005496     -0.042477
      4.53279      3.40808      6.96812        -0.014104     -0.001472     -0.009816
     -4.62629     -1.81162      8.16782        -0.016526      0.003831      0.003020
     -1.88755     -0.24028      8.19902        -0.014992      0.002919     -0.002773
     -1.88022     -0.30020     11.36311        -0.017100      0.001897     -0.007108
     -0.68520      5.05169      6.40173        -0.010260     -0.002858      0.003809
     -0.58593      1.94503      6.49319         0.005676     -0.005487     -0.001096
     -0.54764      1.96752      3.32763        -0.007853      0.005970     -0.012234
      0.72336     -1.93105      8.20344        -0.008081     -0.000560     -0.003519
      0.75542     -1.92818     11.41919        -0.011372      0.000686     -0.007605
      0.86079     -5.00400      8.30115        -0.016017     -0.002548      0.021352
      2.04736      0.25848      3.40096        -0.033882      0.005863     -0.003750
      4.91020      1.88205      6.47386        -0.010009     -0.003366     -0.009714
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73610918 eV

  ML energy  without entropy=     -320.73610918  ML energy(sigma->0) =     -320.73610918

      MLFF:  cpu time      0.0097: real time      0.0181
     LOOP+:  cpu time      0.0097: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.31682130 E(eV): -.32073611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1276  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94557   -13.63963   -14.72658     0.34927    -1.19246    -0.52396
  in kB     -27.77022   -27.16099   -29.32546     0.69551    -2.37458    -1.04337
  external pressure =      -28.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.09 kB
  Total+kin.   -27.770     -27.161     -29.325       0.695      -2.375      -1.043
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09550      0.25498      6.51224        -0.025636     -0.006789     -0.007829
      0.41461     -3.99697      4.78626         0.055063      0.038774      0.006478
      1.47278     -3.09929      4.71652         0.163985     -0.095929      0.002927
      1.18713     -1.99309      4.77230         0.077369     -0.008924     -0.007051
     -1.97802      3.59095      8.64907         0.037654     -0.052162      0.003817
      2.12601     -3.27363      5.58925         0.029968     -0.045432      0.004345
     -5.04761     -1.68846      9.73614        -0.006674     -0.007088      0.003214
     -4.23123     -3.35322      7.84161        -0.011858      0.003375     -0.003338
     -3.35671     -0.84547      7.87189        -0.009204      0.002432      0.002605
     -1.78198      0.14137      9.79126        -0.010925      0.010119     -0.002440
     -1.76498      1.36976      2.44919        -0.019984     -0.001982      0.017600
     -1.74217      1.14726      7.35765        -0.003140     -0.003227     -0.009772
     -0.93184      1.81218      4.90178         0.023011     -0.000074     -0.001235
     -0.81787      3.51904      6.93306        -0.004123     -0.003368      0.006478
     -0.75155     -1.32592      7.78889        -0.005898      0.001401      0.008016
     -0.53249     -1.03549     11.88199        -0.006380      0.004387     -0.008291
     -4.42115      2.13625      9.67689        -0.028164      0.164945      0.009101
      0.70155     -3.49827      7.68950        -0.013708     -0.003551      0.009247
      0.83224      5.57732      6.67410        -0.002620     -0.007680     -0.006048
      0.78827      1.15284      2.92162        -0.000040      0.016112     -0.025143
      0.89684     -1.84460      9.81302         0.006327      0.005563     -0.002531
      0.88226      1.45882      6.86257         0.000944      0.004261      0.021428
      1.45120     -4.94348      9.80538         0.019651      0.002018      0.002070
      1.91522     -1.18524      7.46615        -0.003930     -0.002128     -0.003779
      1.78486     -0.36219      4.86746        -0.056293     -0.013963     -0.008761
     -2.09194      1.07709     12.21027        -0.023493     -0.000190     -0.004623
     -5.86669     -1.31142      7.24275        -0.011503      0.000707      0.004893
     -1.76739      5.90523      7.25078         0.004176      0.006103      0.003185
     -0.59585     -5.69919      8.24166        -0.009621     -0.006941      0.057341
      3.67718      0.90673      6.64578        -0.010344     -0.005491     -0.042442
      4.53274      3.40808      6.96809        -0.014111     -0.001475     -0.009823
     -4.62631     -1.81161      8.16783        -0.016550      0.003817      0.003006
     -1.88757     -0.24027      8.19901        -0.015011      0.002921     -0.002776
     -1.88025     -0.30019     11.36310        -0.017122      0.001915     -0.007115
     -0.68522      5.05169      6.40174        -0.010254     -0.002875      0.003780
     -0.58592      1.94502      6.49319         0.005670     -0.005502     -0.001118
     -0.54765      1.96753      3.32761        -0.007852      0.005960     -0.012246
      0.72335     -1.93106      8.20344        -0.008094     -0.000559     -0.003502
      0.75540     -1.92818     11.41918        -0.011398      0.000685     -0.007600
      0.86077     -5.00400      8.30119        -0.016052     -0.002553      0.021341
      2.04730      0.25849      3.40096        -0.033816      0.005759     -0.003682
      4.91018      1.88205      6.47384        -0.010019     -0.003370     -0.009726
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73660708 eV

  ML energy  without entropy=     -320.73660708  ML energy(sigma->0) =     -320.73660708

      MLFF:  cpu time      0.0100: real time      0.0182
     LOOP+:  cpu time      0.0100: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.31887995 E(eV): -.32073661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1277  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94706   -13.64268   -14.72652     0.34789    -1.19166    -0.52430
  in kB     -27.77317   -27.16706   -29.32534     0.69276    -2.37300    -1.04406
  external pressure =      -28.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.09 kB
  Total+kin.   -27.773     -27.167     -29.325       0.693      -2.373      -1.044
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09546      0.25496      6.51223        -0.025563     -0.006861     -0.007913
      0.41483     -3.99682      4.78629         0.055216      0.038692      0.006503
      1.47342     -3.09966      4.71653         0.163813     -0.095707      0.003109
      1.18835     -1.99323      4.77219         0.077112     -0.008974     -0.006931
     -1.97743      3.59013      8.64913         0.037590     -0.051915      0.003833
      2.12648     -3.27434      5.58932         0.029964     -0.045324      0.004360
     -5.04763     -1.68848      9.73615        -0.006692     -0.007116      0.003201
     -4.23126     -3.35321      7.84160        -0.011869      0.003369     -0.003382
     -3.35674     -0.84546      7.87190        -0.009221      0.002434      0.002617
     -1.78202      0.14140      9.79125        -0.010928      0.010136     -0.002445
     -1.76504      1.36975      2.44924        -0.019984     -0.001978      0.017586
     -1.74218      1.14725      7.35762        -0.003162     -0.003233     -0.009788
     -0.93178      1.81218      4.90178         0.022980     -0.000060     -0.001249
     -0.81788      3.51903      6.93308        -0.004049     -0.003378      0.006433
     -0.75156     -1.32592      7.78891        -0.005914      0.001392      0.008024
     -0.53251     -1.03548     11.88196        -0.006397      0.004388     -0.008299
     -4.42123      2.13673      9.67692        -0.027994      0.164987      0.009045
      0.70151     -3.49828      7.68953        -0.013710     -0.003547      0.009245
      0.83224      5.57730      6.67408        -0.002629     -0.007665     -0.006065
      0.78827      1.15289      2.92155        -0.000048      0.016045     -0.025054
      0.89686     -1.84459      9.81301         0.006321      0.005558     -0.002525
      0.88227      1.45883      6.86264         0.000928      0.004176      0.021368
      1.45126     -4.94348      9.80539         0.019643      0.002011      0.002061
      1.91521     -1.18525      7.46614        -0.003933     -0.002132     -0.003756
      1.78469     -0.36223      4.86744        -0.055945     -0.014069     -0.008747
     -2.09201      1.07709     12.21025        -0.023503     -0.000178     -0.004635
     -5.86672     -1.31141      7.24277        -0.011523      0.000711      0.004900
     -1.76738      5.90524      7.25079         0.004153      0.006076      0.003150
     -0.59588     -5.69921      8.24183        -0.009633     -0.006920      0.057250
      3.67715      0.90671      6.64566        -0.010333     -0.005486     -0.042406
      4.53270      3.40808      6.96806        -0.014117     -0.001477     -0.009830
     -4.62634     -1.81160      8.16783        -0.016574      0.003801      0.002992
     -1.88760     -0.24027      8.19901        -0.015030      0.002922     -0.002778
     -1.88028     -0.30019     11.36308        -0.017144      0.001934     -0.007122
     -0.68523      5.05168      6.40174        -0.010247     -0.002893      0.003750
     -0.58591      1.94501      6.49318         0.005664     -0.005518     -0.001140
     -0.54766      1.96754      3.32759        -0.007851      0.005950     -0.012257
      0.72334     -1.93106      8.20343        -0.008106     -0.000559     -0.003485
      0.75538     -1.92818     11.41916        -0.011423      0.000685     -0.007595
      0.86074     -5.00401      8.30122        -0.016086     -0.002559      0.021329
      2.04724      0.25850      3.40095        -0.033749      0.005656     -0.003614
      4.91016      1.88204      6.47382        -0.010029     -0.003375     -0.009738
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73710485 eV

  ML energy  without entropy=     -320.73710485  ML energy(sigma->0) =     -320.73710485

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.32094013 E(eV): -.32073710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1278  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94854   -13.64574   -14.72646     0.34652    -1.19086    -0.52465
  in kB     -27.77613   -27.17314   -29.32521     0.69003    -2.37139    -1.04475
  external pressure =      -28.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.09 kB
  Total+kin.   -27.776     -27.173     -29.325       0.690      -2.371      -1.045
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09541      0.25495      6.51221        -0.025488     -0.006933     -0.007997
      0.41504     -3.99667      4.78631         0.055369      0.038608      0.006528
      1.47406     -3.10004      4.71654         0.163638     -0.095482      0.003291
      1.18956     -1.99337      4.77208         0.076855     -0.009023     -0.006812
     -1.97684      3.58932      8.64919         0.037526     -0.051668      0.003850
      2.12695     -3.27505      5.58938         0.029960     -0.045215      0.004376
     -5.04765     -1.68850      9.73616        -0.006710     -0.007144      0.003188
     -4.23130     -3.35320      7.84159        -0.011879      0.003363     -0.003427
     -3.35676     -0.84545      7.87191        -0.009237      0.002436      0.002629
     -1.78205      0.14143      9.79125        -0.010932      0.010153     -0.002449
     -1.76509      1.36975      2.44929        -0.019984     -0.001975      0.017572
     -1.74219      1.14724      7.35759        -0.003183     -0.003238     -0.009804
     -0.93171      1.81218      4.90177         0.022950     -0.000046     -0.001263
     -0.81789      3.51902      6.93310        -0.003974     -0.003388      0.006387
     -0.75158     -1.32591      7.78894        -0.005930      0.001383      0.008033
     -0.53253     -1.03546     11.88194        -0.006413      0.004389     -0.008306
     -4.42131      2.13721      9.67694        -0.027823      0.165025      0.008989
      0.70147     -3.49829      7.68956        -0.013712     -0.003543      0.009244
      0.83223      5.57728      6.67407        -0.002637     -0.007649     -0.006082
      0.78827      1.15294      2.92147        -0.000056      0.015978     -0.024965
      0.89688     -1.84457      9.81301         0.006315      0.005554     -0.002519
      0.88227      1.45884      6.86270         0.000911      0.004091      0.021307
      1.45131     -4.94347      9.80539         0.019635      0.002003      0.002051
      1.91519     -1.18526      7.46613        -0.003936     -0.002135     -0.003734
      1.78453     -0.36227      4.86741        -0.055597     -0.014175     -0.008733
     -2.09207      1.07709     12.21024        -0.023513     -0.000166     -0.004647
     -5.86675     -1.31141      7.24278        -0.011543      0.000715      0.004908
     -1.76737      5.90526      7.25080         0.004130      0.006048      0.003116
     -0.59591     -5.69923      8.24200        -0.009645     -0.006898      0.057158
      3.67712      0.90670      6.64553        -0.010321     -0.005481     -0.042370
      4.53266      3.40807      6.96803        -0.014124     -0.001479     -0.009837
     -4.62637     -1.81160      8.16784        -0.016599      0.003786      0.002978
     -1.88762     -0.24026      8.19900        -0.015049      0.002924     -0.002781
     -1.88031     -0.30019     11.36307        -0.017165      0.001952     -0.007130
     -0.68525      5.05168      6.40175        -0.010240     -0.002911      0.003721
     -0.58590      1.94501      6.49318         0.005658     -0.005533     -0.001162
     -0.54768      1.96755      3.32757        -0.007849      0.005940     -0.012268
      0.72332     -1.93106      8.20342        -0.008118     -0.000559     -0.003468
      0.75536     -1.92818     11.41915        -0.011449      0.000685     -0.007589
      0.86071     -5.00401      8.30126        -0.016121     -0.002564      0.021316
      2.04719      0.25851      3.40094        -0.033681      0.005551     -0.003546
      4.91015      1.88204      6.47381        -0.010039     -0.003378     -0.009749
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73760247 eV

  ML energy  without entropy=     -320.73760247  ML energy(sigma->0) =     -320.73760247

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.32300179 E(eV): -.32073760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1279  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95003   -13.64879   -14.72638     0.34516    -1.19005    -0.52500
  in kB     -27.77910   -27.17923   -29.32507     0.68732    -2.36978    -1.04545
  external pressure =      -28.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.09 kB
  Total+kin.   -27.779     -27.179     -29.325       0.687      -2.370      -1.045
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09537      0.25494      6.51220        -0.025413     -0.007005     -0.008080
      0.41526     -3.99652      4.78634         0.055520      0.038525      0.006554
      1.47470     -3.10041      4.71655         0.163461     -0.095255      0.003474
      1.19077     -1.99351      4.77197         0.076596     -0.009072     -0.006693
     -1.97625      3.58850      8.64925         0.037462     -0.051419      0.003866
      2.12742     -3.27576      5.58945         0.029956     -0.045104      0.004391
     -5.04767     -1.68852      9.73617        -0.006729     -0.007172      0.003174
     -4.23133     -3.35319      7.84158        -0.011890      0.003356     -0.003472
     -3.35679     -0.84545      7.87191        -0.009254      0.002437      0.002640
     -1.78208      0.14146      9.79124        -0.010935      0.010169     -0.002453
     -1.76515      1.36974      2.44934        -0.019984     -0.001971      0.017557
     -1.74220      1.14724      7.35757        -0.003205     -0.003244     -0.009820
     -0.93164      1.81218      4.90177         0.022919     -0.000032     -0.001277
     -0.81790      3.51901      6.93312        -0.003899     -0.003397      0.006342
     -0.75160     -1.32591      7.78896        -0.005946      0.001375      0.008041
     -0.53255     -1.03545     11.88192        -0.006429      0.004390     -0.008313
     -4.42140      2.13770      9.67697        -0.027650      0.165060      0.008932
      0.70143     -3.49831      7.68958        -0.013714     -0.003538      0.009243
      0.83222      5.57726      6.67405        -0.002645     -0.007634     -0.006099
      0.78827      1.15298      2.92140        -0.000064      0.015909     -0.024876
      0.89690     -1.84455      9.81300         0.006309      0.005549     -0.002513
      0.88227      1.45886      6.86276         0.000895      0.004005      0.021246
      1.45137     -4.94347      9.80540         0.019625      0.001996      0.002041
      1.91518     -1.18526      7.46612        -0.003940     -0.002139     -0.003712
      1.78436     -0.36231      4.86739        -0.055247     -0.014280     -0.008718
     -2.09214      1.07708     12.21023        -0.023522     -0.000154     -0.004660
     -5.86679     -1.31141      7.24280        -0.011563      0.000719      0.004915
     -1.76736      5.90528      7.25081         0.004107      0.006020      0.003082
     -0.59594     -5.69925      8.24217        -0.009656     -0.006876      0.057064
      3.67709      0.90668      6.64541        -0.010309     -0.005476     -0.042332
      4.53262      3.40807      6.96800        -0.014131     -0.001481     -0.009844
     -4.62640     -1.81159      8.16784        -0.016623      0.003771      0.002964
     -1.88765     -0.24026      8.19900        -0.015068      0.002926     -0.002784
     -1.88034     -0.30018     11.36306        -0.017187      0.001971     -0.007137
     -0.68527      5.05167      6.40175        -0.010232     -0.002929      0.003691
     -0.58589      1.94500      6.49318         0.005652     -0.005549     -0.001184
     -0.54769      1.96756      3.32755        -0.007847      0.005929     -0.012279
      0.72331     -1.93106      8.20342        -0.008131     -0.000559     -0.003451
      0.75535     -1.92818     11.41914        -0.011475      0.000684     -0.007584
      0.86069     -5.00402      8.30130        -0.016155     -0.002570      0.021304
      2.04713      0.25852      3.40094        -0.033612      0.005446     -0.003478
      4.91013      1.88203      6.47379        -0.010049     -0.003382     -0.009761
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73809994 eV

  ML energy  without entropy=     -320.73809994  ML energy(sigma->0) =     -320.73809994

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.32506501 E(eV): -.32073810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1280  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95153   -13.65185   -14.72630     0.34381    -1.18923    -0.52536
  in kB     -27.78208   -27.18532   -29.32491     0.68463    -2.36815    -1.04615
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.10 kB
  Total+kin.   -27.782     -27.185     -29.325       0.685      -2.368      -1.046
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09532      0.25493      6.51219        -0.025337     -0.007077     -0.008163
      0.41548     -3.99637      4.78637         0.055671      0.038440      0.006580
      1.47534     -3.10079      4.71656         0.163281     -0.095026      0.003657
      1.19198     -1.99365      4.77186         0.076336     -0.009120     -0.006573
     -1.97566      3.58769      8.64931         0.037397     -0.051170      0.003883
      2.12789     -3.27648      5.58952         0.029951     -0.044993      0.004406
     -5.04769     -1.68854      9.73618        -0.006747     -0.007199      0.003161
     -4.23137     -3.35318      7.84157        -0.011900      0.003350     -0.003516
     -3.35682     -0.84544      7.87192        -0.009270      0.002439      0.002652
     -1.78211      0.14149      9.79123        -0.010938      0.010186     -0.002458
     -1.76521      1.36973      2.44940        -0.019983     -0.001967      0.017542
     -1.74221      1.14723      7.35754        -0.003227     -0.003250     -0.009836
     -0.93157      1.81218      4.90177         0.022888     -0.000018     -0.001291
     -0.81791      3.51900      6.93314        -0.003824     -0.003407      0.006296
     -0.75162     -1.32590      7.78898        -0.005961      0.001366      0.008049
     -0.53256     -1.03544     11.88189        -0.006446      0.004391     -0.008320
     -4.42148      2.13819      9.67700        -0.027476      0.165092      0.008876
      0.70139     -3.49832      7.68961        -0.013716     -0.003534      0.009241
      0.83221      5.57723      6.67403        -0.002653     -0.007618     -0.006116
      0.78827      1.15303      2.92133        -0.000073      0.015840     -0.024785
      0.89692     -1.84454      9.81299         0.006303      0.005545     -0.002507
      0.88227      1.45887      6.86283         0.000879      0.003919      0.021185
      1.45143     -4.94346      9.80540         0.019616      0.001988      0.002031
      1.91517     -1.18527      7.46611        -0.003943     -0.002143     -0.003690
      1.78420     -0.36236      4.86736        -0.054897     -0.014384     -0.008703
     -2.09221      1.07708     12.21021        -0.023531     -0.000142     -0.004672
     -5.86682     -1.31141      7.24281        -0.011583      0.000723      0.004923
     -1.76734      5.90530      7.25082         0.004084      0.005992      0.003047
     -0.59597     -5.69927      8.24234        -0.009667     -0.006854      0.056969
      3.67706      0.90667      6.64528        -0.010297     -0.005471     -0.042294
      4.53258      3.40806      6.96797        -0.014137     -0.001483     -0.009851
     -4.62642     -1.81158      8.16785        -0.016646      0.003755      0.002949
     -1.88767     -0.24025      8.19899        -0.015087      0.002928     -0.002787
     -1.88036     -0.30018     11.36305        -0.017208      0.001990     -0.007145
     -0.68528      5.05167      6.40176        -0.010225     -0.002947      0.003660
     -0.58588      1.94499      6.49318         0.005645     -0.005566     -0.001206
     -0.54770      1.96757      3.32753        -0.007845      0.005917     -0.012289
      0.72330     -1.93106      8.20341        -0.008143     -0.000559     -0.003433
      0.75533     -1.92818     11.41912        -0.011500      0.000684     -0.007579
      0.86066     -5.00402      8.30133        -0.016188     -0.002575      0.021291
      2.04707      0.25853      3.40093        -0.033543      0.005341     -0.003410
      4.91011      1.88203      6.47378        -0.010058     -0.003385     -0.009772
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73859725 eV

  ML energy  without entropy=     -320.73859725  ML energy(sigma->0) =     -320.73859725

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.32712975 E(eV): -.32073860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1281  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95302   -13.65490   -14.72620     0.34247    -1.18843    -0.52572
  in kB     -27.78505   -27.19139   -29.32470     0.68198    -2.36655    -1.04688
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.10 kB
  Total+kin.   -27.785     -27.191     -29.325       0.682      -2.367      -1.047
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09528      0.25492      6.51217        -0.025261     -0.007148     -0.008246
      0.41570     -3.99622      4.78639         0.055821      0.038355      0.006607
      1.47599     -3.10117      4.71658         0.163098     -0.094794      0.003841
      1.19319     -1.99380      4.77175         0.076077     -0.009163     -0.006456
     -1.97507      3.58687      8.64937         0.037332     -0.050919      0.003899
      2.12836     -3.27719      5.58959         0.029946     -0.044881      0.004422
     -5.04771     -1.68856      9.73619        -0.006765     -0.007227      0.003147
     -4.23140     -3.35317      7.84156        -0.011910      0.003343     -0.003561
     -3.35685     -0.84543      7.87193        -0.009286      0.002440      0.002664
     -1.78214      0.14152      9.79123        -0.010942      0.010203     -0.002462
     -1.76527      1.36973      2.44945        -0.019982     -0.001963      0.017527
     -1.74222      1.14722      7.35751        -0.003248     -0.003256     -0.009852
     -0.93151      1.81218      4.90176         0.022856     -0.000004     -0.001305
     -0.81793      3.51899      6.93316        -0.003749     -0.003417      0.006250
     -0.75163     -1.32590      7.78901        -0.005977      0.001357      0.008057
     -0.53258     -1.03543     11.88187        -0.006462      0.004392     -0.008327
     -4.42156      2.13868      9.67702        -0.027300      0.165120      0.008818
      0.70135     -3.49833      7.68964        -0.013718     -0.003529      0.009240
      0.83221      5.57721      6.67401        -0.002661     -0.007601     -0.006134
      0.78827      1.15308      2.92125        -0.000082      0.015770     -0.024694
      0.89693     -1.84452      9.81298         0.006297      0.005540     -0.002501
      0.88228      1.45888      6.86289         0.000862      0.003833      0.021123
      1.45149     -4.94346      9.80541         0.019606      0.001980      0.002021
      1.91516     -1.18528      7.46610        -0.003946     -0.002147     -0.003669
      1.78403     -0.36240      4.86733        -0.054548     -0.014490     -0.008685
     -2.09228      1.07708     12.21020        -0.023539     -0.000130     -0.004684
     -5.86686     -1.31141      7.24283        -0.011603      0.000727      0.004930
     -1.76733      5.90532      7.25082         0.004061      0.005963      0.003013
     -0.59599     -5.69929      8.24251        -0.009678     -0.006832      0.056872
      3.67703      0.90665      6.64516        -0.010284     -0.005466     -0.042254
      4.53254      3.40806      6.96794        -0.014144     -0.001485     -0.009858
     -4.62645     -1.81158      8.16785        -0.016670      0.003739      0.002935
     -1.88770     -0.24025      8.19899        -0.015106      0.002930     -0.002790
     -1.88039     -0.30018     11.36304        -0.017229      0.002010     -0.007152
     -0.68530      5.05166      6.40177        -0.010217     -0.002965      0.003629
     -0.58587      1.94498      6.49318         0.005639     -0.005582     -0.001228
     -0.54772      1.96758      3.32751        -0.007843      0.005905     -0.012299
      0.72328     -1.93106      8.20341        -0.008156     -0.000558     -0.003416
      0.75531     -1.92818     11.41911        -0.011526      0.000684     -0.007573
      0.86063     -5.00402      8.30137        -0.016222     -0.002581      0.021278
      2.04702      0.25854      3.40092        -0.033472      0.005236     -0.003342
      4.91010      1.88202      6.47376        -0.010067     -0.003389     -0.009783
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73909441 eV

  ML energy  without entropy=     -320.73909441  ML energy(sigma->0) =     -320.73909441

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.32919608 E(eV): -.32073909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1282  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95452   -13.65796   -14.72610     0.34114    -1.18760    -0.52608
  in kB     -27.78804   -27.19749   -29.32451     0.67932    -2.36489    -1.04759
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.10 kB
  Total+kin.   -27.788     -27.197     -29.324       0.679      -2.365      -1.048
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09523      0.25490      6.51216        -0.025183     -0.007219     -0.008328
      0.41592     -3.99606      4.78642         0.055970      0.038270      0.006633
      1.47664     -3.10154      4.71659         0.162913     -0.094560      0.004025
      1.19440     -1.99394      4.77165         0.075815     -0.009210     -0.006336
     -1.97447      3.58606      8.64943         0.037266     -0.050667      0.003915
      2.12884     -3.27790      5.58966         0.029941     -0.044767      0.004437
     -5.04773     -1.68859      9.73620        -0.006783     -0.007254      0.003133
     -4.23144     -3.35316      7.84155        -0.011920      0.003336     -0.003605
     -3.35687     -0.84543      7.87194        -0.009302      0.002442      0.002675
     -1.78218      0.14155      9.79122        -0.010945      0.010219     -0.002467
     -1.76533      1.36972      2.44950        -0.019980     -0.001959      0.017511
     -1.74223      1.14721      7.35748        -0.003270     -0.003262     -0.009868
     -0.93144      1.81218      4.90176         0.022824      0.000009     -0.001319
     -0.81794      3.51898      6.93318        -0.003674     -0.003426      0.006204
     -0.75165     -1.32590      7.78903        -0.005993      0.001349      0.008065
     -0.53260     -1.03541     11.88184        -0.006479      0.004393     -0.008334
     -4.42164      2.13917      9.67705        -0.027122      0.165145      0.008761
      0.70131     -3.49834      7.68967        -0.013719     -0.003524      0.009238
      0.83220      5.57719      6.67399        -0.002670     -0.007585     -0.006151
      0.78827      1.15313      2.92118        -0.000091      0.015698     -0.024602
      0.89695     -1.84450      9.81298         0.006291      0.005536     -0.002495
      0.88228      1.45889      6.86295         0.000846      0.003746      0.021060
      1.45155     -4.94345      9.80542         0.019595      0.001972      0.002011
      1.91515     -1.18528      7.46609        -0.003949     -0.002151     -0.003647
      1.78387     -0.36244      4.86731        -0.054196     -0.014593     -0.008669
     -2.09235      1.07708     12.21019        -0.023547     -0.000118     -0.004696
     -5.86689     -1.31140      7.24284        -0.011623      0.000731      0.004937
     -1.76732      5.90533      7.25083         0.004037      0.005934      0.002979
     -0.59602     -5.69931      8.24268        -0.009689     -0.006810      0.056775
      3.67700      0.90663      6.64503        -0.010272     -0.005461     -0.042214
      4.53249      3.40805      6.96791        -0.014150     -0.001487     -0.009865
     -4.62648     -1.81157      8.16786        -0.016694      0.003723      0.002920
     -1.88773     -0.24024      8.19898        -0.015125      0.002931     -0.002793
     -1.88042     -0.30017     11.36302        -0.017250      0.002029     -0.007160
     -0.68532      5.05166      6.40177        -0.010210     -0.002983      0.003598
     -0.58587      1.94497      6.49317         0.005632     -0.005598     -0.001250
     -0.54773      1.96759      3.32749        -0.007841      0.005893     -0.012309
      0.72327     -1.93106      8.20340        -0.008168     -0.000558     -0.003398
      0.75529     -1.92818     11.41910        -0.011552      0.000684     -0.007567
      0.86060     -5.00403      8.30140        -0.016255     -0.002586      0.021264
      2.04696      0.25855      3.40092        -0.033400      0.005130     -0.003274
      4.91008      1.88201      6.47374        -0.010077     -0.003392     -0.009795
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.73959141 eV

  ML energy  without entropy=     -320.73959141  ML energy(sigma->0) =     -320.73959141

      MLFF:  cpu time      0.0098: real time      0.0209
     LOOP+:  cpu time      0.0098: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.33126397 E(eV): -.32073959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1283  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95603   -13.66103   -14.72600     0.33981    -1.18676    -0.52644
  in kB     -27.79104   -27.20360   -29.32430     0.67667    -2.36323    -1.04831
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.11 kB
  Total+kin.   -27.791     -27.203     -29.324       0.677      -2.363      -1.048
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09519      0.25489      6.51214        -0.025105     -0.007291     -0.008410
      0.41614     -3.99591      4.78644         0.056118      0.038184      0.006661
      1.47729     -3.10192      4.71661         0.162725     -0.094323      0.004209
      1.19561     -1.99409      4.77155         0.075551     -0.009255     -0.006216
     -1.97388      3.58525      8.64949         0.037200     -0.050414      0.003932
      2.12932     -3.27862      5.58973         0.029935     -0.044653      0.004452
     -5.04775     -1.68861      9.73621        -0.006802     -0.007281      0.003119
     -4.23147     -3.35315      7.84154        -0.011930      0.003329     -0.003650
     -3.35690     -0.84542      7.87195        -0.009318      0.002443      0.002687
     -1.78221      0.14158      9.79121        -0.010948      0.010236     -0.002471
     -1.76539      1.36972      2.44955        -0.019978     -0.001954      0.017495
     -1.74224      1.14720      7.35745        -0.003292     -0.003268     -0.009884
     -0.93137      1.81218      4.90175         0.022792      0.000022     -0.001333
     -0.81795      3.51897      6.93320        -0.003598     -0.003436      0.006157
     -0.75167     -1.32589      7.78906        -0.006008      0.001340      0.008073
     -0.53262     -1.03540     11.88182        -0.006495      0.004394     -0.008340
     -4.42172      2.13966      9.67708        -0.026943      0.165167      0.008703
      0.70126     -3.49835      7.68969        -0.013721     -0.003520      0.009237
      0.83219      5.57717      6.67398        -0.002678     -0.007568     -0.006168
      0.78827      1.15317      2.92110        -0.000100      0.015626     -0.024510
      0.89697     -1.84449      9.81297         0.006284      0.005531     -0.002489
      0.88228      1.45890      6.86302         0.000829      0.003659      0.020997
      1.45160     -4.94344      9.80542         0.019584      0.001965      0.002001
      1.91514     -1.18529      7.46608        -0.003952     -0.002156     -0.003626
      1.78371     -0.36249      4.86728        -0.053844     -0.014695     -0.008652
     -2.09242      1.07708     12.21017        -0.023555     -0.000106     -0.004708
     -5.86692     -1.31140      7.24286        -0.011643      0.000734      0.004944
     -1.76731      5.90535      7.25084         0.004014      0.005905      0.002945
     -0.59605     -5.69933      8.24285        -0.009700     -0.006788      0.056676
      3.67697      0.90662      6.64490        -0.010258     -0.005456     -0.042173
      4.53245      3.40805      6.96788        -0.014157     -0.001489     -0.009872
     -4.62651     -1.81156      8.16786        -0.016717      0.003706      0.002905
     -1.88775     -0.24024      8.19898        -0.015143      0.002933     -0.002797
     -1.88045     -0.30017     11.36301        -0.017271      0.002048     -0.007168
     -0.68534      5.05165      6.40178        -0.010202     -0.003001      0.003566
     -0.58586      1.94496      6.49317         0.005626     -0.005615     -0.001272
     -0.54774      1.96760      3.32747        -0.007838      0.005880     -0.012319
      0.72326     -1.93106      8.20340        -0.008181     -0.000558     -0.003379
      0.75527     -1.92817     11.41909        -0.011578      0.000683     -0.007561
      0.86058     -5.00403      8.30144        -0.016288     -0.002592      0.021250
      2.04690      0.25855      3.40091        -0.033328      0.005023     -0.003206
      4.91006      1.88201      6.47373        -0.010086     -0.003395     -0.009806
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74008825 eV

  ML energy  without entropy=     -320.74008825  ML energy(sigma->0) =     -320.74008825

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.33333347 E(eV): -.32074009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1284  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95754   -13.66410   -14.72588     0.33849    -1.18592    -0.52680
  in kB     -27.79405   -27.20971   -29.32407     0.67405    -2.36155    -1.04903
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.11 kB
  Total+kin.   -27.794     -27.210     -29.324       0.674      -2.362      -1.049
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09514      0.25488      6.51213        -0.025026     -0.007362     -0.008491
      0.41636     -3.99576      4.78647         0.056265      0.038098      0.006688
      1.47794     -3.10230      4.71662         0.162533     -0.094084      0.004394
      1.19683     -1.99423      4.77145         0.075287     -0.009300     -0.006095
     -1.97328      3.58444      8.64956         0.037134     -0.050160      0.003948
      2.12980     -3.27933      5.58980         0.029929     -0.044537      0.004468
     -5.04777     -1.68863      9.73622        -0.006820     -0.007308      0.003105
     -4.23151     -3.35314      7.84153        -0.011940      0.003322     -0.003695
     -3.35693     -0.84541      7.87195        -0.009334      0.002444      0.002698
     -1.78224      0.14161      9.79120        -0.010951      0.010252     -0.002476
     -1.76545      1.36971      2.44960        -0.019976     -0.001950      0.017478
     -1.74224      1.14719      7.35742        -0.003313     -0.003274     -0.009900
     -0.93130      1.81218      4.90175         0.022759      0.000035     -0.001347
     -0.81796      3.51896      6.93321        -0.003522     -0.003445      0.006110
     -0.75169     -1.32589      7.78908        -0.006024      0.001332      0.008081
     -0.53264     -1.03539     11.88179        -0.006512      0.004395     -0.008347
     -4.42180      2.14016      9.67710        -0.026762      0.165186      0.008645
      0.70122     -3.49836      7.68972        -0.013723     -0.003515      0.009235
      0.83218      5.57714      6.67396        -0.002687     -0.007551     -0.006185
      0.78827      1.15322      2.92103        -0.000109      0.015554     -0.024416
      0.89699     -1.84447      9.81296         0.006278      0.005527     -0.002483
      0.88228      1.45892      6.86308         0.000812      0.003571      0.020934
      1.45166     -4.94344      9.80543         0.019572      0.001957      0.001990
      1.91512     -1.18529      7.46606        -0.003956     -0.002161     -0.003605
      1.78354     -0.36253      4.86726        -0.053491     -0.014796     -0.008635
     -2.09249      1.07708     12.21016        -0.023562     -0.000093     -0.004721
     -5.86696     -1.31140      7.24287        -0.011663      0.000738      0.004951
     -1.76730      5.90537      7.25085         0.003990      0.005875      0.002911
     -0.59608     -5.69935      8.24302        -0.009711     -0.006765      0.056576
      3.67694      0.90660      6.64478        -0.010245     -0.005451     -0.042131
      4.53241      3.40804      6.96785        -0.014163     -0.001491     -0.009878
     -4.62654     -1.81156      8.16787        -0.016740      0.003689      0.002889
     -1.88778     -0.24023      8.19898        -0.015162      0.002935     -0.002800
     -1.88048     -0.30017     11.36300        -0.017291      0.002068     -0.007175
     -0.68535      5.05165      6.40179        -0.010193     -0.003019      0.003534
     -0.58585      1.94495      6.49317         0.005619     -0.005632     -0.001294
     -0.54776      1.96761      3.32745        -0.007835      0.005867     -0.012328
      0.72324     -1.93106      8.20339        -0.008194     -0.000557     -0.003361
      0.75525     -1.92817     11.41907        -0.011604      0.000683     -0.007555
      0.86055     -5.00404      8.30148        -0.016321     -0.002597      0.021236
      2.04685      0.25856      3.40091        -0.033254      0.004916     -0.003137
      4.91004      1.88200      6.47371        -0.010095     -0.003397     -0.009816
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74058491 eV

  ML energy  without entropy=     -320.74058491  ML energy(sigma->0) =     -320.74058491

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.33540455 E(eV): -.32074058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1285  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95905   -13.66717   -14.72576     0.33718    -1.18507    -0.52717
  in kB     -27.79706   -27.21583   -29.32383     0.67144    -2.35986    -1.04976
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.11 kB
  Total+kin.   -27.797     -27.216     -29.324       0.671      -2.360      -1.050
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09510      0.25487      6.51211        -0.024947     -0.007432     -0.008572
      0.41659     -3.99560      4.78650         0.056412      0.038012      0.006716
      1.47859     -3.10268      4.71664         0.162339     -0.093843      0.004579
      1.19804     -1.99438      4.77135         0.075021     -0.009344     -0.005975
     -1.97269      3.58363      8.64962         0.037067     -0.049905      0.003964
      2.13028     -3.28005      5.58987         0.029922     -0.044421      0.004483
     -5.04779     -1.68865      9.73623        -0.006839     -0.007334      0.003091
     -4.23154     -3.35313      7.84151        -0.011949      0.003315     -0.003739
     -3.35696     -0.84540      7.87196        -0.009350      0.002446      0.002710
     -1.78228      0.14164      9.79120        -0.010954      0.010268     -0.002481
     -1.76551      1.36970      2.44966        -0.019973     -0.001945      0.017461
     -1.74225      1.14718      7.35739        -0.003335     -0.003280     -0.009916
     -0.93123      1.81218      4.90175         0.022725      0.000048     -0.001361
     -0.81797      3.51895      6.93323        -0.003447     -0.003454      0.006064
     -0.75171     -1.32588      7.78910        -0.006039      0.001323      0.008088
     -0.53266     -1.03537     11.88177        -0.006528      0.004395     -0.008354
     -4.42189      2.14065      9.67713        -0.026579      0.165201      0.008587
      0.70118     -3.49837      7.68975        -0.013724     -0.003510      0.009234
      0.83217      5.57712      6.67394        -0.002695     -0.007533     -0.006201
      0.78827      1.15327      2.92096        -0.000118      0.015480     -0.024322
      0.89701     -1.84445      9.81295         0.006271      0.005522     -0.002476
      0.88229      1.45893      6.86314         0.000795      0.003483      0.020870
      1.45172     -4.94343      9.80543         0.019560      0.001949      0.001980
      1.91511     -1.18530      7.46605        -0.003959     -0.002166     -0.003584
      1.78338     -0.36257      4.86723        -0.053138     -0.014896     -0.008618
     -2.09257      1.07708     12.21014        -0.023569     -0.000081     -0.004733
     -5.86699     -1.31140      7.24289        -0.011682      0.000742      0.004958
     -1.76728      5.90539      7.25086         0.003966      0.005844      0.002877
     -0.59611     -5.69938      8.24319        -0.009721     -0.006743      0.056474
      3.67691      0.90658      6.64465        -0.010231     -0.005446     -0.042088
      4.53237      3.40804      6.96782        -0.014169     -0.001493     -0.009885
     -4.62657     -1.81155      8.16787        -0.016763      0.003673      0.002874
     -1.88780     -0.24023      8.19897        -0.015180      0.002937     -0.002803
     -1.88051     -0.30016     11.36299        -0.017312      0.002088     -0.007183
     -0.68537      5.05164      6.40179        -0.010185     -0.003037      0.003502
     -0.58584      1.94494      6.49317         0.005612     -0.005649     -0.001316
     -0.54777      1.96762      3.32743        -0.007832      0.005854     -0.012337
      0.72323     -1.93106      8.20338        -0.008206     -0.000557     -0.003343
      0.75523     -1.92817     11.41906        -0.011630      0.000683     -0.007549
      0.86052     -5.00404      8.30151        -0.016354     -0.002602      0.021221
      2.04679      0.25857      3.40090        -0.033180      0.004809     -0.003069
      4.91003      1.88200      6.47369        -0.010103     -0.003400     -0.009827
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74108140 eV

  ML energy  without entropy=     -320.74108140  ML energy(sigma->0) =     -320.74108140

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.33747727 E(eV): -.32074108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1286  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96057   -13.67024   -14.72562     0.33589    -1.18422    -0.52754
  in kB     -27.80008   -27.22194   -29.32355     0.66886    -2.35818    -1.05050
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -27.800     -27.222     -29.324       0.669      -2.358      -1.050
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09505      0.25485      6.51210        -0.024866     -0.007503     -0.008653
      0.41682     -3.99545      4.78652         0.056557      0.037924      0.006745
      1.47924     -3.10305      4.71666         0.162143     -0.093599      0.004765
      1.19925     -1.99453      4.77125         0.074755     -0.009387     -0.005855
     -1.97209      3.58283      8.64968         0.037000     -0.049649      0.003980
      2.13076     -3.28077      5.58995         0.029915     -0.044305      0.004500
     -5.04781     -1.68867      9.73624        -0.006857     -0.007361      0.003076
     -4.23158     -3.35312      7.84150        -0.011958      0.003307     -0.003784
     -3.35699     -0.84540      7.87197        -0.009366      0.002447      0.002721
     -1.78231      0.14167      9.79119        -0.010957      0.010285     -0.002485
     -1.76557      1.36970      2.44971        -0.019970     -0.001940      0.017444
     -1.74226      1.14717      7.35736        -0.003357     -0.003286     -0.009931
     -0.93116      1.81218      4.90174         0.022692      0.000061     -0.001374
     -0.81798      3.51894      6.93325        -0.003371     -0.003464      0.006017
     -0.75172     -1.32588      7.78913        -0.006055      0.001315      0.008096
     -0.53268     -1.03536     11.88174        -0.006545      0.004396     -0.008360
     -4.42197      2.14115      9.67715        -0.026394      0.165214      0.008527
      0.70114     -3.49838      7.68978        -0.013726     -0.003505      0.009232
      0.83217      5.57710      6.67392        -0.002704     -0.007516     -0.006218
      0.78827      1.15331      2.92088        -0.000127      0.015405     -0.024227
      0.89703     -1.84444      9.81295         0.006264      0.005518     -0.002470
      0.88229      1.45894      6.86320         0.000778      0.003395      0.020805
      1.45178     -4.94343      9.80544         0.019548      0.001940      0.001970
      1.91510     -1.18531      7.46604        -0.003962     -0.002172     -0.003564
      1.78322     -0.36262      4.86720        -0.052783     -0.014995     -0.008600
     -2.09264      1.07708     12.21013        -0.023575     -0.000069     -0.004745
     -5.86703     -1.31139      7.24290        -0.011702      0.000745      0.004965
     -1.76727      5.90541      7.25087         0.003943      0.005814      0.002844
     -0.59614     -5.69940      8.24336        -0.009731     -0.006721      0.056371
      3.67688      0.90657      6.64452        -0.010217     -0.005440     -0.042044
      4.53232      3.40804      6.96780        -0.014176     -0.001495     -0.009892
     -4.62659     -1.81155      8.16788        -0.016786      0.003655      0.002858
     -1.88783     -0.24022      8.19897        -0.015198      0.002938     -0.002807
     -1.88054     -0.30016     11.36297        -0.017332      0.002108     -0.007191
     -0.68539      5.05164      6.40180        -0.010176     -0.003054      0.003469
     -0.58583      1.94493      6.49317         0.005605     -0.005667     -0.001338
     -0.54778      1.96763      3.32740        -0.007829      0.005840     -0.012346
      0.72321     -1.93107      8.20338        -0.008219     -0.000556     -0.003324
      0.75521     -1.92817     11.41905        -0.011656      0.000683     -0.007543
      0.86049     -5.00405      8.30155        -0.016386     -0.002608      0.021205
      2.04673      0.25858      3.40090        -0.033104      0.004702     -0.003001
      4.91001      1.88199      6.47368        -0.010112     -0.003402     -0.009838
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74157772 eV

  ML energy  without entropy=     -320.74157772  ML energy(sigma->0) =     -320.74157772

      MLFF:  cpu time      0.0098: real time      0.0167
     LOOP+:  cpu time      0.0098: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.33955160 E(eV): -.32074158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1287  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96207   -13.67331   -14.72546     0.33459    -1.18336    -0.52789
  in kB     -27.80307   -27.22806   -29.32323     0.66629    -2.35646    -1.05120
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -27.803     -27.228     -29.323       0.666      -2.356      -1.051
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09501      0.25484      6.51208        -0.024785     -0.007574     -0.008733
      0.41704     -3.99530      4.78655         0.056702      0.037837      0.006774
      1.47990     -3.10343      4.71668         0.161943     -0.093353      0.004951
      1.20046     -1.99468      4.77115         0.074488     -0.009429     -0.005734
     -1.97149      3.58202      8.64975         0.036933     -0.049392      0.003996
      2.13124     -3.28148      5.59002         0.029907     -0.044186      0.004515
     -5.04783     -1.68869      9.73625        -0.006876     -0.007387      0.003062
     -4.23162     -3.35311      7.84149        -0.011967      0.003299     -0.003828
     -3.35701     -0.84539      7.87198        -0.009382      0.002448      0.002732
     -1.78234      0.14170      9.79118        -0.010960      0.010301     -0.002490
     -1.76563      1.36969      2.44976        -0.019967     -0.001935      0.017426
     -1.74227      1.14716      7.35733        -0.003378     -0.003292     -0.009947
     -0.93109      1.81218      4.90174         0.022658      0.000073     -0.001388
     -0.81799      3.51893      6.93327        -0.003295     -0.003473      0.005969
     -0.75174     -1.32588      7.78915        -0.006070      0.001306      0.008103
     -0.53270     -1.03535     11.88172        -0.006561      0.004397     -0.008367
     -4.42205      2.14165      9.67718        -0.026209      0.165223      0.008468
      0.70110     -3.49839      7.68980        -0.013727     -0.003500      0.009230
      0.83216      5.57708      6.67390        -0.002712     -0.007498     -0.006235
      0.78827      1.15336      2.92081        -0.000137      0.015330     -0.024131
      0.89705     -1.84442      9.81294         0.006257      0.005514     -0.002463
      0.88229      1.45895      6.86327         0.000761      0.003306      0.020740
      1.45184     -4.94342      9.80545         0.019535      0.001932      0.001959
      1.91509     -1.18531      7.46603        -0.003965     -0.002178     -0.003543
      1.78306     -0.36266      4.86718        -0.052429     -0.015094     -0.008581
     -2.09271      1.07708     12.21011        -0.023584     -0.000056     -0.004760
     -5.86706     -1.31139      7.24292        -0.011722      0.000749      0.004972
     -1.76726      5.90542      7.25088         0.003919      0.005783      0.002810
     -0.59617     -5.69942      8.24353        -0.009738     -0.006698      0.056270
      3.67685      0.90655      6.64440        -0.010203     -0.005435     -0.041999
      4.53228      3.40803      6.96777        -0.014182     -0.001497     -0.009898
     -4.62662     -1.81154      8.16788        -0.016809      0.003638      0.002842
     -1.88786     -0.24022      8.19896        -0.015216      0.002940     -0.002810
     -1.88057     -0.30016     11.36296        -0.017352      0.002128     -0.007199
     -0.68541      5.05163      6.40180        -0.010168     -0.003072      0.003436
     -0.58582      1.94492      6.49316         0.005598     -0.005684     -0.001360
     -0.54780      1.96764      3.32738        -0.007826      0.005826     -0.012355
      0.72320     -1.93107      8.20337        -0.008232     -0.000556     -0.003305
      0.75519     -1.92817     11.41903        -0.011682      0.000683     -0.007537
      0.86046     -5.00405      8.30159        -0.016419     -0.002613      0.021190
      2.04668      0.25859      3.40089        -0.033028      0.004594     -0.002933
      4.90999      1.88199      6.47366        -0.010120     -0.003404     -0.009848
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74207386 eV

  ML energy  without entropy=     -320.74207386  ML energy(sigma->0) =     -320.74207386

      MLFF:  cpu time      0.0104: real time      0.0128
     LOOP+:  cpu time      0.0104: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.34162760 E(eV): -.32074207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1288  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96359   -13.67638   -14.72528     0.33332    -1.18251    -0.52827
  in kB     -27.80610   -27.23417   -29.32287     0.66374    -2.35477    -1.05196
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -27.806     -27.234     -29.323       0.664      -2.355      -1.052
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09497      0.25482      6.51207        -0.024703     -0.007644     -0.008812
      0.41727     -3.99515      4.78658         0.056846      0.037749      0.006803
      1.48055     -3.10381      4.71670         0.161741     -0.093104      0.005138
      1.20167     -1.99484      4.77106         0.074221     -0.009468     -0.005618
     -1.97089      3.58122      8.64981         0.036866     -0.049134      0.004013
      2.13173     -3.28220      5.59009         0.029899     -0.044067      0.004531
     -5.04786     -1.68872      9.73626        -0.006895     -0.007413      0.003047
     -4.23165     -3.35310      7.84148        -0.011976      0.003291     -0.003873
     -3.35704     -0.84538      7.87199        -0.009398      0.002449      0.002743
     -1.78238      0.14173      9.79117        -0.010963      0.010317     -0.002495
     -1.76569      1.36969      2.44982        -0.019963     -0.001930      0.017407
     -1.74229      1.14715      7.35730        -0.003400     -0.003298     -0.009963
     -0.93103      1.81218      4.90173         0.022623      0.000085     -0.001402
     -0.81800      3.51892      6.93329        -0.003218     -0.003483      0.005922
     -0.75176     -1.32587      7.78918        -0.006085      0.001298      0.008110
     -0.53272     -1.03533     11.88169        -0.006578      0.004398     -0.008373
     -4.42213      2.14215      9.67721        -0.026021      0.165228      0.008409
      0.70106     -3.49840      7.68983        -0.013729     -0.003495      0.009228
      0.83215      5.57705      6.67388        -0.002721     -0.007480     -0.006252
      0.78827      1.15341      2.92074        -0.000147      0.015254     -0.024035
      0.89707     -1.84440      9.81293         0.006250      0.005509     -0.002457
      0.88229      1.45896      6.86333         0.000744      0.003217      0.020675
      1.45190     -4.94341      9.80545         0.019521      0.001924      0.001948
      1.91508     -1.18532      7.46602        -0.003968     -0.002184     -0.003523
      1.78290     -0.36271      4.86715        -0.052074     -0.015191     -0.008562
     -2.09278      1.07708     12.21010        -0.023590     -0.000044     -0.004772
     -5.86710     -1.31139      7.24293        -0.011741      0.000753      0.004979
     -1.76725      5.90544      7.25089         0.003895      0.005751      0.002776
     -0.59620     -5.69944      8.24370        -0.009748     -0.006676      0.056164
      3.67682      0.90654      6.64427        -0.010189     -0.005432     -0.041949
      4.53224      3.40803      6.96774        -0.014188     -0.001498     -0.009905
     -4.62665     -1.81153      8.16789        -0.016832      0.003620      0.002826
     -1.88788     -0.24021      8.19896        -0.015234      0.002941     -0.002814
     -1.88060     -0.30015     11.36295        -0.017372      0.002148     -0.007207
     -0.68542      5.05163      6.40181        -0.010159     -0.003090      0.003402
     -0.58581      1.94491      6.49316         0.005591     -0.005702     -0.001382
     -0.54781      1.96765      3.32736        -0.007822      0.005811     -0.012363
      0.72318     -1.93107      8.20337        -0.008245     -0.000555     -0.003286
      0.75517     -1.92817     11.41902        -0.011709      0.000683     -0.007530
      0.86044     -5.00406      8.30162        -0.016451     -0.002618      0.021173
      2.04662      0.25860      3.40089        -0.032951      0.004485     -0.002864
      4.90997      1.88198      6.47364        -0.010128     -0.003406     -0.009858
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74256981 eV

  ML energy  without entropy=     -320.74256981  ML energy(sigma->0) =     -320.74256981

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.34370527 E(eV): -.32074257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1289  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96512   -13.67946   -14.72512     0.33204    -1.18164    -0.52864
  in kB     -27.80913   -27.24031   -29.32255     0.66121    -2.35303    -1.05271
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -27.809     -27.240     -29.323       0.661      -2.353      -1.053
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09492      0.25481      6.51205        -0.024621     -0.007714     -0.008891
      0.41750     -3.99499      4.78661         0.056989      0.037661      0.006832
      1.48121     -3.10419      4.71672         0.161536     -0.092853      0.005324
      1.20288     -1.99499      4.77097         0.073952     -0.009508     -0.005498
     -1.97029      3.58041      8.64988         0.036798     -0.048875      0.004029
      2.13221     -3.28292      5.59017         0.029891     -0.043946      0.004546
     -5.04788     -1.68874      9.73626        -0.006914     -0.007439      0.003032
     -4.23169     -3.35309      7.84147        -0.011985      0.003283     -0.003917
     -3.35707     -0.84537      7.87200        -0.009413      0.002449      0.002755
     -1.78241      0.14176      9.79117        -0.010966      0.010333     -0.002500
     -1.76575      1.36968      2.44987        -0.019959     -0.001925      0.017389
     -1.74230      1.14714      7.35727        -0.003421     -0.003305     -0.009978
     -0.93096      1.81218      4.90173         0.022588      0.000097     -0.001416
     -0.81801      3.51891      6.93331        -0.003142     -0.003492      0.005874
     -0.75178     -1.32587      7.78920        -0.006101      0.001289      0.008117
     -0.53274     -1.03532     11.88166        -0.006595      0.004399     -0.008380
     -4.42221      2.14266      9.67723        -0.025832      0.165229      0.008350
      0.70102     -3.49841      7.68986        -0.013730     -0.003490      0.009227
      0.83214      5.57703      6.67386        -0.002730     -0.007461     -0.006269
      0.78827      1.15345      2.92066        -0.000157      0.015177     -0.023938
      0.89709     -1.84439      9.81292         0.006242      0.005505     -0.002450
      0.88230      1.45897      6.86339         0.000727      0.003128      0.020608
      1.45196     -4.94341      9.80546         0.019507      0.001916      0.001938
      1.91506     -1.18533      7.46601        -0.003971     -0.002190     -0.003503
      1.78274     -0.36275      4.86713        -0.051718     -0.015288     -0.008543
     -2.09285      1.07708     12.21009        -0.023595     -0.000031     -0.004783
     -5.86714     -1.31139      7.24295        -0.011760      0.000756      0.004986
     -1.76724      5.90546      7.25089         0.003871      0.005720      0.002743
     -0.59623     -5.69946      8.24387        -0.009758     -0.006654      0.056058
      3.67678      0.90652      6.64414        -0.010174     -0.005426     -0.041903
      4.53220      3.40802      6.96770        -0.014194     -0.001500     -0.009911
     -4.62668     -1.81153      8.16789        -0.016854      0.003602      0.002810
     -1.88791     -0.24021      8.19895        -0.015252      0.002943     -0.002817
     -1.88063     -0.30015     11.36294        -0.017392      0.002168     -0.007216
     -0.68544      5.05162      6.40182        -0.010149     -0.003108      0.003368
     -0.58580      1.94490      6.49316         0.005584     -0.005720     -0.001404
     -0.54782      1.96766      3.32734        -0.007818      0.005796     -0.012371
      0.72317     -1.93107      8.20336        -0.008258     -0.000554     -0.003267
      0.75515     -1.92817     11.41901        -0.011735      0.000684     -0.007524
      0.86041     -5.00406      8.30166        -0.016482     -0.002623      0.021157
      2.04656      0.25860      3.40088        -0.032872      0.004377     -0.002796
      4.90996      1.88197      6.47362        -0.010136     -0.003408     -0.009868
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74306559 eV

  ML energy  without entropy=     -320.74306559  ML energy(sigma->0) =     -320.74306559

      MLFF:  cpu time      0.0106: real time      0.0125
     LOOP+:  cpu time      0.0106: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.34578463 E(eV): -.32074307E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1290  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96664   -13.68255   -14.72495     0.33078    -1.18076    -0.52902
  in kB     -27.81218   -27.24645   -29.32221     0.65869    -2.35129    -1.05346
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -27.812     -27.246     -29.322       0.659      -2.351      -1.053
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09488      0.25480      6.51203        -0.024538     -0.007784     -0.008969
      0.41773     -3.99484      4.78663         0.057131      0.037573      0.006862
      1.48187     -3.10457      4.71674         0.161328     -0.092600      0.005511
      1.20409     -1.99514      4.77087         0.073682     -0.009548     -0.005377
     -1.96969      3.57961      8.64994         0.036729     -0.048615      0.004045
      2.13270     -3.28364      5.59024         0.029882     -0.043825      0.004561
     -5.04790     -1.68876      9.73627        -0.006933     -0.007465      0.003017
     -4.23173     -3.35308      7.84146        -0.011993      0.003275     -0.003962
     -3.35710     -0.84537      7.87200        -0.009429      0.002450      0.002766
     -1.78244      0.14179      9.79116        -0.010969      0.010349     -0.002505
     -1.76581      1.36968      2.44992        -0.019954     -0.001919      0.017370
     -1.74231      1.14713      7.35724        -0.003443     -0.003311     -0.009994
     -0.93089      1.81218      4.90173         0.022553      0.000109     -0.001429
     -0.81802      3.51890      6.93332        -0.003066     -0.003501      0.005827
     -0.75180     -1.32586      7.78923        -0.006116      0.001281      0.008124
     -0.53276     -1.03531     11.88164        -0.006611      0.004400     -0.008386
     -4.42229      2.14316      9.67726        -0.025641      0.165228      0.008290
      0.70097     -3.49842      7.68989        -0.013732     -0.003485      0.009225
      0.83213      5.57701      6.67384        -0.002739     -0.007442     -0.006286
      0.78827      1.15350      2.92059        -0.000167      0.015099     -0.023840
      0.89711     -1.84437      9.81292         0.006235      0.005500     -0.002444
      0.88230      1.45898      6.86346         0.000709      0.003038      0.020542
      1.45202     -4.94340      9.80546         0.019492      0.001907      0.001927
      1.91505     -1.18533      7.46600        -0.003974     -0.002197     -0.003484
      1.78258     -0.36280      4.86710        -0.051362     -0.015384     -0.008522
     -2.09292      1.07708     12.21007        -0.023599     -0.000018     -0.004795
     -5.86717     -1.31139      7.24296        -0.011780      0.000759      0.004992
     -1.76722      5.90548      7.25090         0.003847      0.005688      0.002710
     -0.59626     -5.69948      8.24404        -0.009768     -0.006632      0.055949
      3.67675      0.90650      6.64401        -0.010158     -0.005420     -0.041855
      4.53215      3.40802      6.96767        -0.014200     -0.001501     -0.009917
     -4.62671     -1.81152      8.16790        -0.016877      0.003584      0.002793
     -1.88793     -0.24020      8.19895        -0.015270      0.002945     -0.002821
     -1.88066     -0.30015     11.36292        -0.017412      0.002189     -0.007224
     -0.68546      5.05162      6.40182        -0.010140     -0.003126      0.003334
     -0.58579      1.94489      6.49316         0.005576     -0.005738     -0.001427
     -0.54784      1.96767      3.32732        -0.007814      0.005781     -0.012378
      0.72316     -1.93107      8.20336        -0.008271     -0.000554     -0.003247
      0.75513     -1.92817     11.41899        -0.011761      0.000684     -0.007517
      0.86038     -5.00406      8.30170        -0.016514     -0.002628      0.021139
      2.04650      0.25861      3.40088        -0.032793      0.004268     -0.002728
      4.90994      1.88197      6.47361        -0.010144     -0.003410     -0.009878
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74356117 eV

  ML energy  without entropy=     -320.74356117  ML energy(sigma->0) =     -320.74356117

      MLFF:  cpu time      0.0098: real time      0.0194
     LOOP+:  cpu time      0.0098: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.34786568 E(eV): -.32074356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1291  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96818   -13.68563   -14.72476     0.32953    -1.17988    -0.52940
  in kB     -27.81523   -27.25259   -29.32184     0.65620    -2.34952    -1.05422
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -27.815     -27.252     -29.322       0.656      -2.350      -1.054
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09483      0.25478      6.51202        -0.024453     -0.007854     -0.009047
      0.41797     -3.99468      4.78666         0.057272      0.037484      0.006893
      1.48253     -3.10495      4.71676         0.161117     -0.092344      0.005699
      1.20530     -1.99530      4.77078         0.073412     -0.009588     -0.005257
     -1.96909      3.57881      8.65001         0.036661     -0.048355      0.004061
      2.13319     -3.28436      5.59031         0.029872     -0.043703      0.004577
     -5.04792     -1.68879      9.73628        -0.006952     -0.007490      0.003002
     -4.23176     -3.35307      7.84144        -0.012001      0.003266     -0.004006
     -3.35713     -0.84536      7.87201        -0.009444      0.002451      0.002777
     -1.78248      0.14183      9.79115        -0.010972      0.010364     -0.002510
     -1.76588      1.36967      2.44998        -0.019949     -0.001914      0.017350
     -1.74232      1.14712      7.35721        -0.003464     -0.003317     -0.010010
     -0.93082      1.81218      4.90172         0.022517      0.000121     -0.001443
     -0.81803      3.51889      6.93334        -0.002989     -0.003511      0.005779
     -0.75182     -1.32586      7.78925        -0.006131      0.001272      0.008131
     -0.53278     -1.03529     11.88161        -0.006628      0.004401     -0.008392
     -4.42237      2.14367      9.67728        -0.025448      0.165223      0.008230
      0.70093     -3.49843      7.68992        -0.013733     -0.003479      0.009223
      0.83212      5.57698      6.67382        -0.002748     -0.007423     -0.006303
      0.78827      1.15355      2.92052        -0.000177      0.015020     -0.023741
      0.89712     -1.84435      9.81291         0.006227      0.005496     -0.002437
      0.88230      1.45899      6.86352         0.000692      0.002947      0.020475
      1.45208     -4.94340      9.80547         0.019477      0.001899      0.001916
      1.91504     -1.18534      7.46599        -0.003977     -0.002204     -0.003464
      1.78242     -0.36285      4.86707        -0.051006     -0.015480     -0.008502
     -2.09300      1.07708     12.21006        -0.023603     -0.000005     -0.004807
     -5.86721     -1.31138      7.24298        -0.011799      0.000763      0.004999
     -1.76721      5.90549      7.25091         0.003823      0.005655      0.002676
     -0.59629     -5.69950      8.24421        -0.009777     -0.006609      0.055840
      3.67672      0.90649      6.64388        -0.010142     -0.005415     -0.041807
      4.53211      3.40801      6.96764        -0.014206     -0.001503     -0.009924
     -4.62674     -1.81151      8.16790        -0.016899      0.003566      0.002776
     -1.88796     -0.24020      8.19894        -0.015288      0.002946     -0.002824
     -1.88069     -0.30014     11.36291        -0.017431      0.002210     -0.007232
     -0.68548      5.05161      6.40183        -0.010131     -0.003144      0.003299
     -0.58578      1.94488      6.49315         0.005569     -0.005756     -0.001449
     -0.54785      1.96768      3.32730        -0.007810      0.005765     -0.012386
      0.72314     -1.93107      8.20335        -0.008284     -0.000553     -0.003227
      0.75511     -1.92816     11.41898        -0.011788      0.000684     -0.007510
      0.86035     -5.00407      8.30173        -0.016545     -0.002633      0.021122
      2.04645      0.25862      3.40087        -0.032713      0.004159     -0.002660
      4.90992      1.88196      6.47359        -0.010151     -0.003411     -0.009888
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74405656 eV

  ML energy  without entropy=     -320.74405656  ML energy(sigma->0) =     -320.74405656

      MLFF:  cpu time      0.0098: real time      0.0223
     LOOP+:  cpu time      0.0098: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.34994846 E(eV): -.32074406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1292  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96971   -13.68872   -14.72457     0.32828    -1.17899    -0.52979
  in kB     -27.81829   -27.25873   -29.32146     0.65372    -2.34775    -1.05498
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -27.818     -27.259     -29.321       0.654      -2.348      -1.055
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09479      0.25477      6.51200        -0.024369     -0.007924     -0.009125
      0.41820     -3.99453      4.78669         0.057412      0.037395      0.006923
      1.48319     -3.10533      4.71678         0.160903     -0.092085      0.005886
      1.20652     -1.99546      4.77070         0.073141     -0.009626     -0.005137
     -1.96848      3.57801      8.65008         0.036592     -0.048093      0.004077
      2.13368     -3.28508      5.59039         0.029862     -0.043580      0.004593
     -5.04794     -1.68881      9.73629        -0.006971     -0.007516      0.002987
     -4.23180     -3.35306      7.84143        -0.012009      0.003258     -0.004050
     -3.35716     -0.84535      7.87202        -0.009460      0.002451      0.002788
     -1.78251      0.14186      9.79114        -0.010975      0.010380     -0.002515
     -1.76594      1.36966      2.45003        -0.019944     -0.001908      0.017330
     -1.74233      1.14711      7.35718        -0.003486     -0.003323     -0.010025
     -0.93075      1.81218      4.90172         0.022481      0.000133     -0.001457
     -0.81804      3.51888      6.93336        -0.002913     -0.003520      0.005731
     -0.75184     -1.32586      7.78928        -0.006146      0.001264      0.008138
     -0.53280     -1.03528     11.88159        -0.006644      0.004402     -0.008398
     -4.42244      2.14418      9.67731        -0.025253      0.165214      0.008170
      0.70089     -3.49844      7.68995        -0.013734     -0.003474      0.009221
      0.83212      5.57696      6.67381        -0.002756     -0.007404     -0.006320
      0.78827      1.15359      2.92044        -0.000187      0.014940     -0.023642
      0.89714     -1.84434      9.81290         0.006220      0.005491     -0.002430
      0.88230      1.45900      6.86358         0.000674      0.002857      0.020407
      1.45214     -4.94339      9.80548         0.019462      0.001890      0.001906
      1.91503     -1.18535      7.46598        -0.003981     -0.002211     -0.003445
      1.78226     -0.36290      4.86705        -0.050649     -0.015574     -0.008480
     -2.09307      1.07708     12.21004        -0.023607      0.000008     -0.004818
     -5.86724     -1.31138      7.24299        -0.011818      0.000766      0.005006
     -1.76720      5.90551      7.25092         0.003799      0.005622      0.002643
     -0.59632     -5.69952      8.24439        -0.009787     -0.006587      0.055729
      3.67669      0.90647      6.64375        -0.010126     -0.005409     -0.041757
      4.53206      3.40801      6.96761        -0.014212     -0.001504     -0.009930
     -4.62677     -1.81151      8.16791        -0.016921      0.003547      0.002759
     -1.88799     -0.24019      8.19894        -0.015305      0.002948     -0.002828
     -1.88072     -0.30014     11.36290        -0.017450      0.002231     -0.007241
     -0.68550      5.05160      6.40183        -0.010121     -0.003162      0.003264
     -0.58577      1.94487      6.49315         0.005561     -0.005775     -0.001471
     -0.54787      1.96769      3.32728        -0.007805      0.005748     -0.012393
      0.72313     -1.93107      8.20334        -0.008297     -0.000552     -0.003208
      0.75509     -1.92816     11.41897        -0.011814      0.000685     -0.007503
      0.86032     -5.00407      8.30177        -0.016576     -0.002638      0.021104
      2.04639      0.25863      3.40087        -0.032632      0.004049     -0.002592
      4.90990      1.88196      6.47357        -0.010159     -0.003413     -0.009897
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74455175 eV

  ML energy  without entropy=     -320.74455175  ML energy(sigma->0) =     -320.74455175

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.35203297 E(eV): -.32074455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1293  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97125   -13.69181   -14.72437     0.32705    -1.17809    -0.53017
  in kB     -27.82135   -27.26488   -29.32106     0.65126    -2.34597    -1.05575
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -27.821     -27.265     -29.321       0.651      -2.346      -1.056
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09474      0.25475      6.51199        -0.024283     -0.007993     -0.009201
      0.41844     -3.99437      4.78672         0.057551      0.037305      0.006954
      1.48386     -3.10571      4.71681         0.160686     -0.091825      0.006074
      1.20773     -1.99561      4.77061         0.072869     -0.009663     -0.005017
     -1.96788      3.57721      8.65014         0.036522     -0.047831      0.004094
      2.13417     -3.28580      5.59046         0.029852     -0.043455      0.004609
     -5.04796     -1.68883      9.73630        -0.006990     -0.007541      0.002971
     -4.23184     -3.35305      7.84142        -0.012017      0.003249     -0.004095
     -3.35719     -0.84534      7.87203        -0.009475      0.002451      0.002799
     -1.78254      0.14189      9.79113        -0.010978      0.010396     -0.002520
     -1.76600      1.36966      2.45008        -0.019938     -0.001902      0.017310
     -1.74234      1.14710      7.35715        -0.003507     -0.003330     -0.010041
     -0.93068      1.81218      4.90171         0.022444      0.000144     -0.001471
     -0.81805      3.51887      6.93338        -0.002836     -0.003529      0.005682
     -0.75185     -1.32585      7.78930        -0.006161      0.001256      0.008144
     -0.53282     -1.03527     11.88156        -0.006661      0.004402     -0.008404
     -4.42252      2.14469      9.67733        -0.025057      0.165202      0.008109
      0.70085     -3.49845      7.68997        -0.013736     -0.003469      0.009219
      0.83211      5.57694      6.67379        -0.002765     -0.007384     -0.006337
      0.78827      1.15364      2.92037        -0.000198      0.014860     -0.023542
      0.89716     -1.84432      9.81289         0.006212      0.005487     -0.002423
      0.88231      1.45901      6.86365         0.000656      0.002766      0.020339
      1.45220     -4.94338      9.80548         0.019446      0.001881      0.001895
      1.91501     -1.18535      7.46597        -0.003984     -0.002218     -0.003426
      1.78211     -0.36294      4.86702        -0.050292     -0.015667     -0.008459
     -2.09314      1.07708     12.21003        -0.023610      0.000021     -0.004830
     -5.86728     -1.31138      7.24301        -0.011837      0.000769      0.005012
     -1.76719      5.90553      7.25093         0.003775      0.005589      0.002610
     -0.59635     -5.69954      8.24456        -0.009796     -0.006564      0.055617
      3.67666      0.90645      6.64363        -0.010110     -0.005403     -0.041707
      4.53202      3.40800      6.96758        -0.014218     -0.001506     -0.009936
     -4.62680     -1.81150      8.16791        -0.016943      0.003529      0.002742
     -1.88802     -0.24019      8.19893        -0.015323      0.002949     -0.002832
     -1.88075     -0.30013     11.36289        -0.017469      0.002252     -0.007250
     -0.68551      5.05160      6.40184        -0.010111     -0.003181      0.003228
     -0.58576      1.94486      6.49315         0.005553     -0.005794     -0.001493
     -0.54788      1.96770      3.32725        -0.007800      0.005732     -0.012399
      0.72311     -1.93107      8.20334        -0.008310     -0.000551     -0.003188
      0.75507     -1.92816     11.41896        -0.011840      0.000685     -0.007496
      0.86029     -5.00408      8.30181        -0.016606     -0.002643      0.021085
      2.04633      0.25863      3.40086        -0.032550      0.003939     -0.002524
      4.90989      1.88195      6.47356        -0.010166     -0.003414     -0.009906
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74504675 eV

  ML energy  without entropy=     -320.74504675  ML energy(sigma->0) =     -320.74504675

      MLFF:  cpu time      0.0163: real time      0.0165
     LOOP+:  cpu time      0.0163: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.35411924 E(eV): -.32074505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1294  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97280   -13.69490   -14.72416     0.32583    -1.17719    -0.53056
  in kB     -27.82443   -27.27104   -29.32064     0.64883    -2.34417    -1.05652
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -27.824     -27.271     -29.321       0.649      -2.344      -1.057
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09470      0.25474      6.51197        -0.024197     -0.008062     -0.009277
      0.41868     -3.99422      4.78675         0.057689      0.037215      0.006986
      1.48452     -3.10609      4.71683         0.160467     -0.091562      0.006262
      1.20894     -1.99577      4.77052         0.072596     -0.009700     -0.004897
     -1.96727      3.57642      8.65021         0.036453     -0.047568      0.004110
      2.13467     -3.28652      5.59054         0.029841     -0.043330      0.004625
     -5.04798     -1.68886      9.73631        -0.007010     -0.007566      0.002956
     -4.23187     -3.35304      7.84141        -0.012024      0.003240     -0.004139
     -3.35722     -0.84534      7.87204        -0.009490      0.002452      0.002810
     -1.78258      0.14192      9.79113        -0.010980      0.010411     -0.002525
     -1.76606      1.36965      2.45014        -0.019932     -0.001896      0.017289
     -1.74235      1.14709      7.35712        -0.003529     -0.003336     -0.010056
     -0.93061      1.81218      4.90171         0.022407      0.000156     -0.001484
     -0.81806      3.51886      6.93340        -0.002759     -0.003538      0.005634
     -0.75187     -1.32585      7.78933        -0.006176      0.001247      0.008151
     -0.53284     -1.03525     11.88154        -0.006678      0.004403     -0.008410
     -4.42260      2.14521      9.67736        -0.024859      0.165187      0.008048
      0.70080     -3.49846      7.69000        -0.013737     -0.003463      0.009217
      0.83210      5.57691      6.67377        -0.002775     -0.007364     -0.006354
      0.78827      1.15369      2.92030        -0.000208      0.014779     -0.023441
      0.89718     -1.84430      9.81289         0.006204      0.005483     -0.002416
      0.88231      1.45901      6.86371         0.000639      0.002675      0.020271
      1.45226     -4.94338      9.80549         0.019429      0.001872      0.001884
      1.91500     -1.18536      7.46596        -0.003987     -0.002226     -0.003407
      1.78195     -0.36299      4.86699        -0.049934     -0.015760     -0.008437
     -2.09321      1.07708     12.21001        -0.023613      0.000034     -0.004841
     -5.86732     -1.31138      7.24302        -0.011856      0.000772      0.005018
     -1.76718      5.90555      7.25094         0.003751      0.005555      0.002577
     -0.59638     -5.69956      8.24473        -0.009805     -0.006542      0.055503
      3.67663      0.90644      6.64350        -0.010093     -0.005397     -0.041655
      4.53198      3.40800      6.96755        -0.014224     -0.001507     -0.009942
     -4.62683     -1.81149      8.16792        -0.016964      0.003509      0.002725
     -1.88804     -0.24018      8.19893        -0.015340      0.002951     -0.002836
     -1.88078     -0.30013     11.36287        -0.017488      0.002273     -0.007258
     -0.68553      5.05159      6.40184        -0.010101     -0.003199      0.003192
     -0.58575      1.94485      6.49315         0.005546     -0.005812     -0.001515
     -0.54789      1.96771      3.32723        -0.007795      0.005715     -0.012406
      0.72310     -1.93107      8.20333        -0.008323     -0.000550     -0.003167
      0.75504     -1.92816     11.41894        -0.011867      0.000686     -0.007488
      0.86026     -5.00408      8.30184        -0.016636     -0.002648      0.021066
      2.04627      0.25864      3.40086        -0.032467      0.003829     -0.002456
      4.90987      1.88194      6.47354        -0.010173     -0.003414     -0.009915
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74554154 eV

  ML energy  without entropy=     -320.74554154  ML energy(sigma->0) =     -320.74554154

      MLFF:  cpu time      0.0131: real time      0.0279
     LOOP+:  cpu time      0.0131: real time      0.0279

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.35620726 E(eV): -.32074554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1295  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97435   -13.69799   -14.72394     0.32461    -1.17628    -0.53095
  in kB     -27.82751   -27.27719   -29.32020     0.64641    -2.34237    -1.05730
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -27.827     -27.277     -29.320       0.646      -2.342      -1.057
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09465      0.25473      6.51195        -0.024110     -0.008131     -0.009353
      0.41891     -3.99407      4.78678         0.057826      0.037125      0.007018
      1.48519     -3.10647      4.71686         0.160245     -0.091297      0.006451
      1.21015     -1.99593      4.77044         0.072322     -0.009735     -0.004777
     -1.96666      3.57562      8.65028         0.036383     -0.047304      0.004126
      2.13516     -3.28724      5.59062         0.029830     -0.043205      0.004641
     -5.04801     -1.68888      9.73632        -0.007028     -0.007591      0.002939
     -4.23191     -3.35303      7.84139        -0.012031      0.003230     -0.004183
     -3.35725     -0.84533      7.87205        -0.009505      0.002452      0.002820
     -1.78261      0.14196      9.79112        -0.010983      0.010427     -0.002530
     -1.76612      1.36965      2.45019        -0.019925     -0.001890      0.017268
     -1.74236      1.14708      7.35708        -0.003550     -0.003342     -0.010071
     -0.93054      1.81218      4.90170         0.022370      0.000167     -0.001498
     -0.81807      3.51884      6.93341        -0.002682     -0.003547      0.005586
     -0.75189     -1.32584      7.78935        -0.006191      0.001239      0.008157
     -0.53286     -1.03524     11.88151        -0.006694      0.004404     -0.008416
     -4.42268      2.14572      9.67738        -0.024659      0.165168      0.007987
      0.70076     -3.49848      7.69003        -0.013738     -0.003458      0.009215
      0.83209      5.57689      6.67375        -0.002784     -0.007344     -0.006370
      0.78826      1.15373      2.92022        -0.000219      0.014697     -0.023339
      0.89720     -1.84429      9.81288         0.006195      0.005478     -0.002409
      0.88231      1.45902      6.86377         0.000621      0.002583      0.020202
      1.45232     -4.94337      9.80549         0.019412      0.001864      0.001873
      1.91499     -1.18537      7.46595        -0.003990     -0.002234     -0.003388
      1.78179     -0.36304      4.86697        -0.049576     -0.015852     -0.008414
     -2.09329      1.07708     12.21000        -0.023615      0.000047     -0.004853
     -5.86735     -1.31137      7.24304        -0.011875      0.000775      0.005025
     -1.76716      5.90556      7.25094         0.003726      0.005521      0.002544
     -0.59641     -5.69958      8.24491        -0.009813     -0.006519      0.055388
      3.67660      0.90642      6.64337        -0.010076     -0.005391     -0.041603
      4.53193      3.40799      6.96752        -0.014229     -0.001508     -0.009948
     -4.62686     -1.81149      8.16792        -0.016986      0.003490      0.002707
     -1.88807     -0.24018      8.19892        -0.015357      0.002952     -0.002840
     -1.88082     -0.30013     11.36286        -0.017507      0.002294     -0.007267
     -0.68555      5.05159      6.40185        -0.010091     -0.003217      0.003156
     -0.58574      1.94484      6.49314         0.005538     -0.005832     -0.001538
     -0.54791      1.96772      3.32721        -0.007790      0.005697     -0.012412
      0.72308     -1.93107      8.20333        -0.008336     -0.000549     -0.003147
      0.75502     -1.92816     11.41893        -0.011894      0.000686     -0.007481
      0.86023     -5.00409      8.30188        -0.016666     -0.002653      0.021047
      2.04622      0.25865      3.40085        -0.032384      0.003719     -0.002388
      4.90985      1.88194      6.47352        -0.010180     -0.003415     -0.009924
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74603613 eV

  ML energy  without entropy=     -320.74603613  ML energy(sigma->0) =     -320.74603613

      MLFF:  cpu time      0.0177: real time      0.0180
     LOOP+:  cpu time      0.0177: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.35829708 E(eV): -.32074604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1296  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97590   -13.70108   -14.72371     0.32341    -1.17537    -0.53134
  in kB     -27.83061   -27.28335   -29.31974     0.64401    -2.34055    -1.05807
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -27.830     -27.283     -29.320       0.644      -2.341      -1.058
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09461      0.25471      6.51193        -0.024022     -0.008200     -0.009427
      0.41916     -3.99391      4.78680         0.057961      0.037035      0.007050
      1.48586     -3.10685      4.71688         0.160020     -0.091029      0.006640
      1.21136     -1.99610      4.77036         0.072048     -0.009770     -0.004657
     -1.96606      3.57483      8.65035         0.036312     -0.047039      0.004142
      2.13566     -3.28797      5.59069         0.029818     -0.043078      0.004657
     -5.04803     -1.68890      9.73633        -0.007047     -0.007616      0.002923
     -4.23195     -3.35302      7.84138        -0.012038      0.003221     -0.004228
     -3.35728     -0.84532      7.87206        -0.009521      0.002452      0.002831
     -1.78265      0.14199      9.79111        -0.010986      0.010442     -0.002536
     -1.76618      1.36964      2.45024        -0.019918     -0.001884      0.017246
     -1.74237      1.14707      7.35705        -0.003572     -0.003348     -0.010087
     -0.93047      1.81218      4.90170         0.022332      0.000178     -0.001511
     -0.81808      3.51883      6.93343        -0.002605     -0.003556      0.005537
     -0.75191     -1.32584      7.78938        -0.006206      0.001231      0.008163
     -0.53288     -1.03522     11.88148        -0.006711      0.004405     -0.008422
     -4.42276      2.14624      9.67741        -0.024458      0.165145      0.007926
      0.70072     -3.49849      7.69006        -0.013739     -0.003452      0.009213
      0.83208      5.57687      6.67373        -0.002793     -0.007323     -0.006387
      0.78826      1.15378      2.92015        -0.000230      0.014614     -0.023237
      0.89722     -1.84427      9.81287         0.006187      0.005474     -0.002402
      0.88231      1.45903      6.86384         0.000603      0.002491      0.020133
      1.45238     -4.94337      9.80550         0.019394      0.001855      0.001862
      1.91498     -1.18538      7.46594        -0.003994     -0.002242     -0.003369
      1.78164     -0.36309      4.86694        -0.049218     -0.015943     -0.008391
     -2.09336      1.07708     12.20998        -0.023617      0.000060     -0.004864
     -5.86739     -1.31137      7.24305        -0.011894      0.000778      0.005031
     -1.76715      5.90558      7.25095         0.003702      0.005486      0.002512
     -0.59644     -5.69960      8.24508        -0.009821     -0.006496      0.055272
      3.67657      0.90640      6.64324        -0.010058     -0.005385     -0.041550
      4.53189      3.40799      6.96749        -0.014235     -0.001510     -0.009954
     -4.62689     -1.81148      8.16793        -0.017007      0.003470      0.002690
     -1.88810     -0.24017      8.19892        -0.015374      0.002953     -0.002844
     -1.88085     -0.30012     11.36285        -0.017525      0.002316     -0.007276
     -0.68557      5.05158      6.40186        -0.010080     -0.003235      0.003119
     -0.58573      1.94483      6.49314         0.005530     -0.005851     -0.001560
     -0.54792      1.96773      3.32719        -0.007785      0.005679     -0.012418
      0.72307     -1.93107      8.20332        -0.008349     -0.000548     -0.003127
      0.75500     -1.92816     11.41892        -0.011920      0.000687     -0.007473
      0.86020     -5.00409      8.30192        -0.016696     -0.002658      0.021027
      2.04616      0.25866      3.40085        -0.032299      0.003608     -0.002320
      4.90983      1.88193      6.47350        -0.010186     -0.003415     -0.009933
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74653051 eV

  ML energy  without entropy=     -320.74653051  ML energy(sigma->0) =     -320.74653051

      MLFF:  cpu time      0.0142: real time      0.0215
     LOOP+:  cpu time      0.0142: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.36038869 E(eV): -.32074653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1297  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97746   -13.70420   -14.72347     0.32221    -1.17445    -0.53173
  in kB     -27.83371   -27.28956   -29.31927     0.64163    -2.33872    -1.05885
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -27.834     -27.289     -29.319       0.642      -2.339      -1.059
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09456      0.25470      6.51192        -0.023934     -0.008268     -0.009501
      0.41940     -3.99375      4.78683         0.058096      0.036942      0.007082
      1.48653     -3.10724      4.71691         0.159792     -0.090760      0.006829
      1.21257     -1.99626      4.77028         0.071772     -0.009804     -0.004537
     -1.96545      3.57404      8.65042         0.036241     -0.046773      0.004158
      2.13616     -3.28869      5.59077         0.029806     -0.042950      0.004673
     -5.04805     -1.68893      9.73634        -0.007066     -0.007640      0.002906
     -4.23199     -3.35301      7.84137        -0.012045      0.003211     -0.004272
     -3.35731     -0.84531      7.87206        -0.009536      0.002452      0.002842
     -1.78268      0.14202      9.79110        -0.010988      0.010457     -0.002541
     -1.76625      1.36963      2.45030        -0.019911     -0.001877      0.017224
     -1.74238      1.14705      7.35702        -0.003593     -0.003355     -0.010102
     -0.93040      1.81218      4.90169         0.022293      0.000188     -0.001525
     -0.81808      3.51882      6.93345        -0.002528     -0.003565      0.005488
     -0.75193     -1.32584      7.78940        -0.006221      0.001223      0.008169
     -0.53291     -1.03521     11.88146        -0.006728      0.004406     -0.008428
     -4.42283      2.14676      9.67743        -0.024255      0.165120      0.007864
      0.70067     -3.49850      7.69009        -0.013740     -0.003446      0.009211
      0.83207      5.57685      6.67371        -0.002802     -0.007302     -0.006404
      0.78826      1.15383      2.92008        -0.000241      0.014530     -0.023134
      0.89724     -1.84425      9.81286         0.006179      0.005470     -0.002395
      0.88231      1.45904      6.86390         0.000585      0.002399      0.020063
      1.45244     -4.94336      9.80551         0.019376      0.001845      0.001851
      1.91496     -1.18538      7.46593        -0.003997     -0.002250     -0.003351
      1.78148     -0.36314      4.86691        -0.048859     -0.016032     -0.008367
     -2.09344      1.07708     12.20997        -0.023619      0.000073     -0.004875
     -5.86743     -1.31137      7.24307        -0.011912      0.000781      0.005037
     -1.76714      5.90560      7.25096         0.003677      0.005451      0.002479
     -0.59647     -5.69962      8.24525        -0.009830     -0.006474      0.055154
      3.67653      0.90638      6.64310        -0.010041     -0.005379     -0.041496
      4.53184      3.40798      6.96746        -0.014241     -0.001511     -0.009960
     -4.62692     -1.81148      8.16793        -0.017028      0.003451      0.002671
     -1.88812     -0.24017      8.19891        -0.015392      0.002955     -0.002848
     -1.88088     -0.30012     11.36283        -0.017543      0.002337     -0.007285
     -0.68559      5.05158      6.40186        -0.010070     -0.003253      0.003082
     -0.58572      1.94482      6.49314         0.005521     -0.005870     -0.001582
     -0.54793      1.96774      3.32717        -0.007779      0.005663     -0.012423
      0.72305     -1.93108      8.20332        -0.008363     -0.000547     -0.003106
      0.75498     -1.92816     11.41890        -0.011947      0.000688     -0.007466
      0.86017     -5.00410      8.30196        -0.016726     -0.002663      0.021006
      2.04610      0.25866      3.40084        -0.032214      0.003497     -0.002252
      4.90981      1.88193      6.47348        -0.010192     -0.003416     -0.009941
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74702467 eV

  ML energy  without entropy=     -320.74702467  ML energy(sigma->0) =     -320.74702467

      MLFF:  cpu time      0.0145: real time      0.0147
     LOOP+:  cpu time      0.0145: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.36248212 E(eV): -.32074702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1298  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97902   -13.70729   -14.72322     0.32103    -1.17353    -0.53212
  in kB     -27.83683   -27.29572   -29.31877     0.63927    -2.33688    -1.05964
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -27.837     -27.296     -29.319       0.639      -2.337      -1.060
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09452      0.25468      6.51190        -0.023844     -0.008337     -0.009575
      0.41964     -3.99360      4.78686         0.058230      0.036852      0.007115
      1.48720     -3.10762      4.71694         0.159562     -0.090488      0.007019
      1.21378     -1.99642      4.77020         0.071496     -0.009837     -0.004416
     -1.96484      3.57325      8.65049         0.036170     -0.046507      0.004174
      2.13666     -3.28941      5.59085         0.029793     -0.042822      0.004689
     -5.04807     -1.68895      9.73635        -0.007085     -0.007665      0.002889
     -4.23203     -3.35300      7.84136        -0.012051      0.003201     -0.004316
     -3.35734     -0.84531      7.87207        -0.009550      0.002452      0.002852
     -1.78272      0.14205      9.79110        -0.010991      0.010473     -0.002546
     -1.76631      1.36963      2.45035        -0.019903     -0.001871      0.017201
     -1.74239      1.14704      7.35699        -0.003614     -0.003361     -0.010117
     -0.93033      1.81218      4.90169         0.022254      0.000199     -0.001538
     -0.81809      3.51881      6.93347        -0.002451     -0.003574      0.005439
     -0.75195     -1.32583      7.78943        -0.006236      0.001214      0.008175
     -0.53293     -1.03520     11.88143        -0.006744      0.004406     -0.008434
     -4.42291      2.14728      9.67746        -0.024050      0.165090      0.007803
      0.70063     -3.49851      7.69012        -0.013742     -0.003441      0.009209
      0.83206      5.57682      6.67369        -0.002811     -0.007281     -0.006421
      0.78826      1.15387      2.92000        -0.000253      0.014446     -0.023031
      0.89726     -1.84423      9.81286         0.006170      0.005465     -0.002388
      0.88232      1.45905      6.86396         0.000566      0.002306      0.019992
      1.45250     -4.94336      9.80551         0.019357      0.001836      0.001839
      1.91495     -1.18539      7.46591        -0.004000     -0.002259     -0.003333
      1.78133     -0.36319      4.86689        -0.048501     -0.016121     -0.008343
     -2.09351      1.07708     12.20995        -0.023620      0.000086     -0.004887
     -5.86747     -1.31137      7.24309        -0.011931      0.000783      0.005043
     -1.76713      5.90562      7.25097         0.003653      0.005416      0.002447
     -0.59650     -5.69964      8.24543        -0.009837     -0.006451      0.055035
      3.67650      0.90637      6.64297        -0.010023     -0.005373     -0.041440
      4.53180      3.40798      6.96743        -0.014246     -0.001512     -0.009966
     -4.62695     -1.81147      8.16794        -0.017049      0.003430      0.002653
     -1.88815     -0.24016      8.19891        -0.015408      0.002956     -0.002852
     -1.88091     -0.30011     11.36282        -0.017561      0.002359     -0.007294
     -0.68560      5.05157      6.40187        -0.010059     -0.003271      0.003045
     -0.58571      1.94481      6.49314         0.005513     -0.005890     -0.001605
     -0.54795      1.96775      3.32714        -0.007773      0.005644     -0.012428
      0.72304     -1.93108      8.20331        -0.008376     -0.000546     -0.003085
      0.75496     -1.92816     11.41889        -0.011974      0.000689     -0.007458
      0.86014     -5.00410      8.30200        -0.016755     -0.002668      0.020985
      2.04604      0.25867      3.40084        -0.032127      0.003385     -0.002185
      4.90980      1.88192      6.47347        -0.010198     -0.003416     -0.009950
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74751861 eV

  ML energy  without entropy=     -320.74751861  ML energy(sigma->0) =     -320.74751861

      MLFF:  cpu time      0.0104: real time      0.0246
     LOOP+:  cpu time      0.0104: real time      0.0246

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.36457737 E(eV): -.32074752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1299  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98059   -13.71039   -14.72296     0.31986    -1.17260    -0.53252
  in kB     -27.83995   -27.30189   -29.31825     0.63694    -2.33503    -1.06042
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -27.840     -27.302     -29.318       0.637      -2.335      -1.060
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09447      0.25466      6.51188        -0.023754     -0.008405     -0.009647
      0.41989     -3.99344      4.78689         0.058363      0.036761      0.007148
      1.48787     -3.10800      4.71697         0.159328     -0.090213      0.007208
      1.21499     -1.99659      4.77012         0.071218     -0.009869     -0.004296
     -1.96422      3.57246      8.65056         0.036099     -0.046240      0.004191
      2.13717     -3.29014      5.59093         0.029780     -0.042692      0.004705
     -5.04809     -1.68897      9.73636        -0.007103     -0.007689      0.002872
     -4.23206     -3.35299      7.84134        -0.012057      0.003191     -0.004360
     -3.35737     -0.84530      7.87208        -0.009565      0.002451      0.002863
     -1.78275      0.14209      9.79109        -0.010993      0.010488     -0.002552
     -1.76637      1.36962      2.45041        -0.019894     -0.001864      0.017179
     -1.74240      1.14703      7.35696        -0.003636     -0.003368     -0.010132
     -0.93026      1.81218      4.90168         0.022215      0.000210     -0.001552
     -0.81810      3.51880      6.93348        -0.002374     -0.003584      0.005390
     -0.75197     -1.32583      7.78946        -0.006250      0.001206      0.008181
     -0.53295     -1.03518     11.88140        -0.006761      0.004407     -0.008439
     -4.42299      2.14780      9.67748        -0.023844      0.165056      0.007741
      0.70059     -3.49852      7.69015        -0.013743     -0.003435      0.009206
      0.83205      5.57680      6.67367        -0.002821     -0.007260     -0.006438
      0.78826      1.15392      2.91993        -0.000264      0.014360     -0.022926
      0.89728     -1.84422      9.81285         0.006161      0.005461     -0.002381
      0.88232      1.45905      6.86403         0.000548      0.002213      0.019922
      1.45256     -4.94335      9.80552         0.019337      0.001827      0.001828
      1.91494     -1.18540      7.46590        -0.004004     -0.002268     -0.003315
      1.78117     -0.36324      4.86686        -0.048142     -0.016209     -0.008318
     -2.09359      1.07708     12.20994        -0.023620      0.000099     -0.004898
     -5.86750     -1.31136      7.24310        -0.011949      0.000786      0.005049
     -1.76712      5.90563      7.25098         0.003629      0.005380      0.002414
     -0.59653     -5.69966      8.24560        -0.009845     -0.006428      0.054915
      3.67647      0.90635      6.64284        -0.010005     -0.005367     -0.041384
      4.53175      3.40798      6.96740        -0.014252     -0.001513     -0.009971
     -4.62698     -1.81146      8.16794        -0.017070      0.003410      0.002635
     -1.88818     -0.24015      8.19890        -0.015425      0.002957     -0.002856
     -1.88094     -0.30011     11.36281        -0.017579      0.002381     -0.007303
     -0.68562      5.05156      6.40187        -0.010048     -0.003290      0.003007
     -0.58570      1.94480      6.49313         0.005505     -0.005910     -0.001627
     -0.54796      1.96776      3.32712        -0.007767      0.005625     -0.012433
      0.72302     -1.93108      8.20330        -0.008389     -0.000545     -0.003064
      0.75494     -1.92816     11.41887        -0.012000      0.000689     -0.007450
      0.86011     -5.00411      8.30203        -0.016784     -0.002672      0.020963
      2.04598      0.25868      3.40084        -0.032040      0.003274     -0.002117
      4.90978      1.88191      6.47345        -0.010204     -0.003415     -0.009958
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74801234 eV

  ML energy  without entropy=     -320.74801234  ML energy(sigma->0) =     -320.74801234

      MLFF:  cpu time      0.0103: real time      0.0127
     LOOP+:  cpu time      0.0103: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.36667447 E(eV): -.32074801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1300  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98215   -13.71349   -14.72268     0.31869    -1.17166    -0.53293
  in kB     -27.84305   -27.30806   -29.31769     0.63462    -2.33316    -1.06124
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -27.843     -27.308     -29.318       0.635      -2.333      -1.061
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09443      0.25465      6.51186        -0.023664     -0.008472     -0.009719
      0.42013     -3.99329      4.78692         0.058494      0.036670      0.007182
      1.48855     -3.10838      4.71700         0.159092     -0.089936      0.007398
      1.21620     -1.99676      4.77005         0.070943     -0.009901     -0.004178
     -1.96361      3.57167      8.65063         0.036027     -0.045972      0.004207
      2.13767     -3.29086      5.59101         0.029766     -0.042562      0.004722
     -5.04812     -1.68900      9.73637        -0.007124     -0.007713      0.002857
     -4.23210     -3.35298      7.84133        -0.012063      0.003181     -0.004404
     -3.35740     -0.84529      7.87209        -0.009580      0.002451      0.002873
     -1.78279      0.14212      9.79108        -0.010996      0.010503     -0.002557
     -1.76644      1.36962      2.45046        -0.019886     -0.001857      0.017155
     -1.74242      1.14702      7.35693        -0.003657     -0.003374     -0.010148
     -0.93019      1.81218      4.90168         0.022175      0.000220     -0.001565
     -0.81811      3.51879      6.93350        -0.002297     -0.003592      0.005341
     -0.75199     -1.32582      7.78948        -0.006265      0.001198      0.008187
     -0.53297     -1.03517     11.88138        -0.006778      0.004408     -0.008445
     -4.42307      2.14832      9.67751        -0.023636      0.165020      0.007678
      0.70054     -3.49853      7.69018        -0.013744     -0.003429      0.009204
      0.83205      5.57678      6.67365        -0.002830     -0.007238     -0.006454
      0.78826      1.15396      2.91986        -0.000276      0.014274     -0.022821
      0.89730     -1.84420      9.81284         0.006152      0.005457     -0.002373
      0.88232      1.45906      6.86409         0.000530      0.002120      0.019850
      1.45263     -4.94334      9.80552         0.019318      0.001818      0.001817
      1.91493     -1.18540      7.46589        -0.004007     -0.002277     -0.003298
      1.78102     -0.36329      4.86684        -0.047783     -0.016297     -0.008293
     -2.09366      1.07708     12.20992        -0.023620      0.000113     -0.004909
     -5.86754     -1.31136      7.24312        -0.011968      0.000789      0.005055
     -1.76711      5.90565      7.25098         0.003604      0.005344      0.002382
     -0.59656     -5.69968      8.24578        -0.009853     -0.006405      0.054794
      3.67644      0.90633      6.64271        -0.009986     -0.005361     -0.041327
      4.53171      3.40797      6.96736        -0.014257     -0.001514     -0.009977
     -4.62701     -1.81146      8.16794        -0.017090      0.003389      0.002616
     -1.88821     -0.24015      8.19890        -0.015442      0.002959     -0.002861
     -1.88097     -0.30011     11.36280        -0.017597      0.002403     -0.007312
     -0.68564      5.05156      6.40188        -0.010037     -0.003308      0.002969
     -0.58569      1.94479      6.49313         0.005496     -0.005930     -0.001650
     -0.54798      1.96777      3.32710        -0.007761      0.005605     -0.012437
      0.72301     -1.93108      8.20330        -0.008403     -0.000544     -0.003043
      0.75492     -1.92815     11.41886        -0.012027      0.000690     -0.007442
      0.86008     -5.00411      8.30207        -0.016812     -0.002677      0.020941
      2.04593      0.25868      3.40083        -0.031952      0.003162     -0.002050
      4.90976      1.88191      6.47343        -0.010209     -0.003415     -0.009966
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74850583 eV

  ML energy  without entropy=     -320.74850583  ML energy(sigma->0) =     -320.74850583

      MLFF:  cpu time      0.0100: real time      0.0176
     LOOP+:  cpu time      0.0100: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.36877343 E(eV): -.32074851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1301  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98372   -13.71659   -14.72240     0.31754    -1.17072    -0.53333
  in kB     -27.84619   -27.31423   -29.31713     0.63233    -2.33128    -1.06203
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -27.846     -27.314     -29.317       0.632      -2.331      -1.062
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09438      0.25463      6.51184        -0.023572     -0.008540     -0.009790
      0.42038     -3.99313      4.78695         0.058625      0.036579      0.007216
      1.48923     -3.10877      4.71703         0.158854     -0.089657      0.007588
      1.21742     -1.99692      4.76998         0.070665     -0.009931     -0.004058
     -1.96300      3.57088      8.65070         0.035955     -0.045704      0.004223
      2.13818     -3.29159      5.59109         0.029752     -0.042431      0.004738
     -5.04814     -1.68902      9.73638        -0.007142     -0.007737      0.002839
     -4.23214     -3.35296      7.84131        -0.012069      0.003171     -0.004448
     -3.35743     -0.84528      7.87210        -0.009595      0.002451      0.002884
     -1.78282      0.14215      9.79107        -0.010998      0.010518     -0.002562
     -1.76650      1.36961      2.45052        -0.019876     -0.001850      0.017131
     -1.74243      1.14701      7.35689        -0.003679     -0.003380     -0.010163
     -0.93012      1.81218      4.90167         0.022135      0.000230     -0.001579
     -0.81812      3.51878      6.93352        -0.002220     -0.003601      0.005292
     -0.75201     -1.32582      7.78951        -0.006279      0.001190      0.008192
     -0.53299     -1.03515     11.88135        -0.006794      0.004409     -0.008450
     -4.42314      2.14885      9.67753        -0.023426      0.164979      0.007616
      0.70050     -3.49854      7.69021        -0.013745     -0.003423      0.009202
      0.83204      5.57675      6.67363        -0.002840     -0.007216     -0.006471
      0.78826      1.15401      2.91978        -0.000288      0.014187     -0.022716
      0.89732     -1.84418      9.81283         0.006143      0.005453     -0.002366
      0.88232      1.45907      6.86416         0.000511      0.002026      0.019779
      1.45269     -4.94334      9.80553         0.019297      0.001808      0.001805
      1.91491     -1.18541      7.46588        -0.004011     -0.002286     -0.003280
      1.78086     -0.36334      4.86681        -0.047423     -0.016383     -0.008267
     -2.09374      1.07708     12.20990        -0.023620      0.000126     -0.004920
     -5.86758     -1.31136      7.24313        -0.011986      0.000791      0.005061
     -1.76709      5.90567      7.25099         0.003579      0.005308      0.002350
     -0.59660     -5.69970      8.24595        -0.009860     -0.006383      0.054671
      3.67641      0.90632      6.64258        -0.009967     -0.005355     -0.041269
      4.53166      3.40797      6.96733        -0.014262     -0.001514     -0.009983
     -4.62704     -1.81145      8.16795        -0.017110      0.003369      0.002597
     -1.88824     -0.24014      8.19889        -0.015458      0.002960     -0.002865
     -1.88100     -0.30010     11.36278        -0.017614      0.002426     -0.007322
     -0.68566      5.05155      6.40188        -0.010025     -0.003326      0.002931
     -0.58568      1.94478      6.49313         0.005488     -0.005950     -0.001672
     -0.54799      1.96778      3.32708        -0.007755      0.005585     -0.012442
      0.72299     -1.93108      8.20329        -0.008416     -0.000543     -0.003021
      0.75489     -1.92815     11.41885        -0.012054      0.000691     -0.007433
      0.86005     -5.00412      8.30211        -0.016841     -0.002681      0.020919
      2.04587      0.25869      3.40083        -0.031863      0.003049     -0.001983
      4.90974      1.88190      6.47341        -0.010214     -0.003414     -0.009973
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74899911 eV

  ML energy  without entropy=     -320.74899911  ML energy(sigma->0) =     -320.74899911

      MLFF:  cpu time      0.0107: real time      0.0130
     LOOP+:  cpu time      0.0107: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.37087428 E(eV): -.32074900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1302  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98531   -13.71969   -14.72211     0.31640    -1.16977    -0.53373
  in kB     -27.84934   -27.32041   -29.31655     0.63005    -2.32939    -1.06282
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -27.849     -27.320     -29.317       0.630      -2.329      -1.063
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09434      0.25462      6.51183        -0.023480     -0.008607     -0.009861
      0.42063     -3.99298      4.78698         0.058754      0.036488      0.007250
      1.48991     -3.10915      4.71706         0.158612     -0.089376      0.007779
      1.21863     -1.99709      4.76991         0.070386     -0.009961     -0.003939
     -1.96238      3.57010      8.65077         0.035883     -0.045435      0.004239
      2.13869     -3.29232      5.59117         0.029737     -0.042299      0.004754
     -5.04816     -1.68905      9.73638        -0.007161     -0.007761      0.002821
     -4.23218     -3.35295      7.84130        -0.012074      0.003160     -0.004492
     -3.35746     -0.84527      7.87211        -0.009609      0.002450      0.002894
     -1.78286      0.14219      9.79106        -0.011000      0.010532     -0.002568
     -1.76656      1.36960      2.45057        -0.019867     -0.001843      0.017107
     -1.74244      1.14700      7.35686        -0.003700     -0.003387     -0.010178
     -0.93005      1.81218      4.90167         0.022094      0.000240     -0.001592
     -0.81812      3.51877      6.93353        -0.002142     -0.003610      0.005243
     -0.75203     -1.32582      7.78953        -0.006294      0.001182      0.008198
     -0.53301     -1.03514     11.88132        -0.006811      0.004409     -0.008455
     -4.42322      2.14938      9.67756        -0.023215      0.164936      0.007553
      0.70046     -3.49855      7.69024        -0.013746     -0.003417      0.009200
      0.83203      5.57673      6.67360        -0.002849     -0.007193     -0.006488
      0.78826      1.15405      2.91971        -0.000300      0.014099     -0.022610
      0.89734     -1.84416      9.81283         0.006134      0.005449     -0.002359
      0.88232      1.45908      6.86422         0.000493      0.001932      0.019706
      1.45275     -4.94333      9.80554         0.019276      0.001799      0.001794
      1.91490     -1.18542      7.46587        -0.004014     -0.002296     -0.003263
      1.78071     -0.36340      4.86678        -0.047064     -0.016468     -0.008241
     -2.09381      1.07708     12.20989        -0.023619      0.000140     -0.004931
     -5.86762     -1.31136      7.24315        -0.012004      0.000794      0.005066
     -1.76708      5.90568      7.25100         0.003555      0.005271      0.002318
     -0.59663     -5.69972      8.24613        -0.009867     -0.006360      0.054547
      3.67637      0.90630      6.64245        -0.009948     -0.005349     -0.041210
      4.53162      3.40796      6.96730        -0.014268     -0.001515     -0.009988
     -4.62707     -1.81144      8.16795        -0.017131      0.003347      0.002577
     -1.88826     -0.24014      8.19889        -0.015475      0.002961     -0.002869
     -1.88104     -0.30010     11.36277        -0.017632      0.002448     -0.007331
     -0.68568      5.05155      6.40189        -0.010014     -0.003345      0.002892
     -0.58567      1.94477      6.49312         0.005479     -0.005970     -0.001695
     -0.54800      1.96779      3.32705        -0.007748      0.005565     -0.012446
      0.72298     -1.93108      8.20329        -0.008430     -0.000541     -0.003000
      0.75487     -1.92815     11.41883        -0.012081      0.000693     -0.007425
      0.86002     -5.00412      8.30215        -0.016868     -0.002686      0.020896
      2.04581      0.25869      3.40082        -0.031773      0.002937     -0.001915
      4.90972      1.88189      6.47339        -0.010219     -0.003413     -0.009981
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74949215 eV

  ML energy  without entropy=     -320.74949215  ML energy(sigma->0) =     -320.74949215

      MLFF:  cpu time      0.0101: real time      0.0215
     LOOP+:  cpu time      0.0101: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.37297703 E(eV): -.32074949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1303  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98689   -13.72279   -14.72180     0.31527    -1.16881    -0.53413
  in kB     -27.85249   -27.32659   -29.31595     0.62780    -2.32749    -1.06363
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -27.852     -27.326     -29.316       0.628      -2.327      -1.064
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09429      0.25460      6.51181        -0.023387     -0.008674     -0.009930
      0.42088     -3.99282      4.78702         0.058881      0.036396      0.007285
      1.49059     -3.10953      4.71709         0.158368     -0.089093      0.007970
      1.21984     -1.99726      4.76984         0.070106     -0.009990     -0.003819
     -1.96177      3.56932      8.65084         0.035810     -0.045166      0.004255
      2.13920     -3.29304      5.59125         0.029722     -0.042166      0.004771
     -5.04818     -1.68907      9.73639        -0.007179     -0.007784      0.002804
     -4.23222     -3.35294      7.84129        -0.012080      0.003149     -0.004536
     -3.35749     -0.84527      7.87212        -0.009623      0.002449      0.002904
     -1.78289      0.14222      9.79105        -0.011003      0.010547     -0.002574
     -1.76663      1.36960      2.45063        -0.019857     -0.001836      0.017082
     -1.74245      1.14699      7.35683        -0.003721     -0.003393     -0.010193
     -0.92997      1.81218      4.90166         0.022053      0.000250     -0.001606
     -0.81813      3.51875      6.93355        -0.002065     -0.003619      0.005194
     -0.75205     -1.32581      7.78956        -0.006308      0.001173      0.008203
     -0.53303     -1.03513     11.88130        -0.006828      0.004410     -0.008461
     -4.42329      2.14991      9.67758        -0.023001      0.164888      0.007490
      0.70041     -3.49856      7.69027        -0.013746     -0.003411      0.009197
      0.83202      5.57671      6.67358        -0.002859     -0.007171     -0.006505
      0.78826      1.15410      2.91964        -0.000312      0.014011     -0.022503
      0.89736     -1.84415      9.81282         0.006124      0.005444     -0.002351
      0.88232      1.45908      6.86428         0.000474      0.001838      0.019634
      1.45281     -4.94333      9.80554         0.019254      0.001789      0.001782
      1.91489     -1.18543      7.46586        -0.004018     -0.002306     -0.003246
      1.78056     -0.36345      4.86676        -0.046704     -0.016552     -0.008215
     -2.09389      1.07708     12.20987        -0.023618      0.000153     -0.004942
     -5.86766     -1.31135      7.24317        -0.012022      0.000796      0.005072
     -1.76707      5.90570      7.25101         0.003530      0.005234      0.002286
     -0.59666     -5.69974      8.24630        -0.009874     -0.006337      0.054421
      3.67634      0.90628      6.64231        -0.009928     -0.005343     -0.041149
      4.53157      3.40796      6.96727        -0.014273     -0.001516     -0.009993
     -4.62711     -1.81144      8.16796        -0.017150      0.003326      0.002558
     -1.88829     -0.24013      8.19888        -0.015491      0.002962     -0.002874
     -1.88107     -0.30009     11.36276        -0.017649      0.002471     -0.007341
     -0.68569      5.05154      6.40189        -0.010002     -0.003363      0.002852
     -0.58566      1.94475      6.49312         0.005470     -0.005991     -0.001717
     -0.54802      1.96780      3.32703        -0.007742      0.005544     -0.012449
      0.72296     -1.93108      8.20328        -0.008443     -0.000540     -0.002978
      0.75485     -1.92815     11.41882        -0.012108      0.000694     -0.007416
      0.85999     -5.00413      8.30219        -0.016896     -0.002690      0.020872
      2.04575      0.25870      3.40082        -0.031682      0.002824     -0.001848
      4.90970      1.88189      6.47338        -0.010224     -0.003412     -0.009988
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.74998496 eV

  ML energy  without entropy=     -320.74998496  ML energy(sigma->0) =     -320.74998496

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.37508171 E(eV): -.32074998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1304  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98848   -13.72590   -14.72149     0.31415    -1.16785    -0.53453
  in kB     -27.85566   -27.33277   -29.31532     0.62557    -2.32557    -1.06443
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -27.855     -27.333     -29.315       0.625      -2.326      -1.064
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09425      0.25458      6.51179        -0.023294     -0.008740     -0.009999
      0.42113     -3.99266      4.78705         0.059008      0.036304      0.007320
      1.49127     -3.10992      4.71712         0.158121     -0.088807      0.008160
      1.22105     -1.99743      4.76977         0.069826     -0.010018     -0.003700
     -1.96115      3.56853      8.65092         0.035737     -0.044895      0.004271
      2.13971     -3.29377      5.59133         0.029706     -0.042032      0.004787
     -5.04821     -1.68910      9.73640        -0.007197     -0.007808      0.002786
     -4.23226     -3.35293      7.84127        -0.012084      0.003138     -0.004580
     -3.35752     -0.84526      7.87213        -0.009638      0.002448      0.002915
     -1.78293      0.14225      9.79105        -0.011005      0.010562     -0.002579
     -1.76669      1.36959      2.45068        -0.019846     -0.001828      0.017057
     -1.74246      1.14698      7.35679        -0.003742     -0.003400     -0.010208
     -0.92990      1.81218      4.90166         0.022012      0.000260     -0.001619
     -0.81814      3.51874      6.93357        -0.001987     -0.003628      0.005144
     -0.75207     -1.32581      7.78959        -0.006323      0.001165      0.008208
     -0.53306     -1.03511     11.88127        -0.006844      0.004411     -0.008466
     -4.42337      2.15044      9.67761        -0.022786      0.164837      0.007427
      0.70037     -3.49857      7.69030        -0.013747     -0.003404      0.009195
      0.83201      5.57668      6.67356        -0.002869     -0.007148     -0.006522
      0.78826      1.15415      2.91956        -0.000324      0.013922     -0.022395
      0.89738     -1.84413      9.81281         0.006115      0.005440     -0.002343
      0.88233      1.45909      6.86435         0.000455      0.001744      0.019561
      1.45287     -4.94332      9.80555         0.019232      0.001779      0.001770
      1.91488     -1.18543      7.46585        -0.004021     -0.002316     -0.003229
      1.78041     -0.36350      4.86673        -0.046345     -0.016635     -0.008188
     -2.09396      1.07708     12.20986        -0.023616      0.000167     -0.004953
     -5.86770     -1.31135      7.24318        -0.012040      0.000798      0.005078
     -1.76706      5.90572      7.25101         0.003505      0.005196      0.002255
     -0.59669     -5.69976      8.24648        -0.009880     -0.006314      0.054294
      3.67631      0.90626      6.64218        -0.009909     -0.005336     -0.041088
      4.53152      3.40795      6.96724        -0.014278     -0.001517     -0.009999
     -4.62714     -1.81143      8.16796        -0.017170      0.003304      0.002538
     -1.88832     -0.24013      8.19887        -0.015507      0.002963     -0.002878
     -1.88110     -0.30009     11.36274        -0.017666      0.002494     -0.007350
     -0.68571      5.05153      6.40190        -0.009990     -0.003382      0.002813
     -0.58565      1.94474      6.49312         0.005461     -0.006011     -0.001740
     -0.54803      1.96781      3.32701        -0.007735      0.005523     -0.012452
      0.72295     -1.93108      8.20328        -0.008457     -0.000539     -0.002956
      0.75483     -1.92815     11.41881        -0.012135      0.000695     -0.007407
      0.85996     -5.00413      8.30222        -0.016923     -0.002694      0.020848
      2.04569      0.25870      3.40082        -0.031590      0.002711     -0.001781
      4.90968      1.88188      6.47336        -0.010229     -0.003411     -0.009995
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75047753 eV

  ML energy  without entropy=     -320.75047753  ML energy(sigma->0) =     -320.75047753

      MLFF:  cpu time      0.0102: real time      0.0136
     LOOP+:  cpu time      0.0102: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.37718829 E(eV): -.32075048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1305  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99007   -13.72900   -14.72116     0.31304    -1.16688    -0.53494
  in kB     -27.85882   -27.33895   -29.31467     0.62336    -2.32364    -1.06524
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -27.859     -27.339     -29.315       0.623      -2.324      -1.065
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09420      0.25457      6.51177        -0.023199     -0.008807     -0.010067
      0.42139     -3.99250      4.78708         0.059133      0.036212      0.007356
      1.49195     -3.11030      4.71716         0.157871     -0.088518      0.008351
      1.22226     -1.99761      4.76970         0.069546     -0.010045     -0.003581
     -1.96053      3.56775      8.65099         0.035664     -0.044625      0.004288
      2.14022     -3.29450      5.59142         0.029690     -0.041898      0.004804
     -5.04823     -1.68912      9.73641        -0.007216     -0.007831      0.002768
     -4.23230     -3.35292      7.84126        -0.012089      0.003127     -0.004623
     -3.35755     -0.84525      7.87214        -0.009652      0.002447      0.002925
     -1.78296      0.14229      9.79104        -0.011007      0.010576     -0.002585
     -1.76676      1.36959      2.45074        -0.019835     -0.001820      0.017031
     -1.74248      1.14697      7.35676        -0.003764     -0.003406     -0.010222
     -0.92983      1.81218      4.90165         0.021970      0.000270     -0.001632
     -0.81814      3.51873      6.93359        -0.001910     -0.003637      0.005095
     -0.75209     -1.32581      7.78961        -0.006337      0.001157      0.008213
     -0.53308     -1.03510     11.88124        -0.006861      0.004411     -0.008471
     -4.42344      2.15098      9.67763        -0.022569      0.164782      0.007364
      0.70032     -3.49858      7.69032        -0.013748     -0.003398      0.009193
      0.83200      5.57666      6.67354        -0.002878     -0.007125     -0.006538
      0.78826      1.15419      2.91949        -0.000337      0.013831     -0.022287
      0.89740     -1.84411      9.81280         0.006105      0.005436     -0.002336
      0.88233      1.45909      6.86441         0.000437      0.001649      0.019487
      1.45294     -4.94331      9.80555         0.019210      0.001769      0.001759
      1.91486     -1.18544      7.46584        -0.004025     -0.002326     -0.003212
      1.78026     -0.36356      4.86670        -0.045985     -0.016717     -0.008160
     -2.09404      1.07708     12.20984        -0.023613      0.000180     -0.004964
     -5.86774     -1.31135      7.24320        -0.012058      0.000801      0.005083
     -1.76705      5.90573      7.25102         0.003481      0.005158      0.002223
     -0.59672     -5.69978      8.24666        -0.009887     -0.006291      0.054166
      3.67628      0.90625      6.64205        -0.009888     -0.005330     -0.041026
      4.53148      3.40795      6.96720        -0.014283     -0.001517     -0.010004
     -4.62717     -1.81143      8.16797        -0.017189      0.003282      0.002518
     -1.88835     -0.24012      8.19887        -0.015524      0.002964     -0.002883
     -1.88113     -0.30008     11.36273        -0.017682      0.002517     -0.007360
     -0.68573      5.05153      6.40190        -0.009978     -0.003400      0.002772
     -0.58564      1.94473      6.49311         0.005452     -0.006032     -0.001762
     -0.54805      1.96782      3.32698        -0.007728      0.005501     -0.012455
      0.72293     -1.93108      8.20327        -0.008470     -0.000538     -0.002934
      0.75481     -1.92815     11.41879        -0.012162      0.000697     -0.007399
      0.85993     -5.00414      8.30226        -0.016950     -0.002699      0.020823
      2.04563      0.25871      3.40081        -0.031498      0.002598     -0.001715
      4.90966      1.88188      6.47334        -0.010233     -0.003409     -0.010002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75096985 eV

  ML energy  without entropy=     -320.75096985  ML energy(sigma->0) =     -320.75096985

      MLFF:  cpu time      0.0098: real time      0.0190
     LOOP+:  cpu time      0.0098: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.37929683 E(eV): -.32075097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1306  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99167   -13.73215   -14.72083     0.31195    -1.16589    -0.53536
  in kB     -27.86200   -27.34523   -29.31401     0.62119    -2.32168    -1.06607
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -27.862     -27.345     -29.314       0.621      -2.322      -1.066
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09416      0.25455      6.51175        -0.023104     -0.008873     -0.010134
      0.42164     -3.99235      4.78711         0.059257      0.036121      0.007392
      1.49264     -3.11069      4.71719         0.157618     -0.088228      0.008543
      1.22347     -1.99778      4.76964         0.069265     -0.010071     -0.003462
     -1.95991      3.56698      8.65106         0.035590     -0.044353      0.004304
      2.14074     -3.29523      5.59150         0.029675     -0.041772      0.004824
     -5.04825     -1.68915      9.73642        -0.007235     -0.007854      0.002750
     -4.23234     -3.35291      7.84124        -0.012093      0.003116     -0.004667
     -3.35758     -0.84524      7.87215        -0.009666      0.002446      0.002935
     -1.78300      0.14232      9.79103        -0.011009      0.010591     -0.002591
     -1.76682      1.36958      2.45079        -0.019824     -0.001813      0.017005
     -1.74249      1.14696      7.35673        -0.003785     -0.003412     -0.010237
     -0.92976      1.81219      4.90165         0.021927      0.000279     -0.001645
     -0.81815      3.51872      6.93360        -0.001833     -0.003646      0.005045
     -0.75211     -1.32580      7.78964        -0.006351      0.001149      0.008218
     -0.53310     -1.03508     11.88121        -0.006880      0.004422     -0.008479
     -4.42352      2.15151      9.67766        -0.022351      0.164724      0.007301
      0.70028     -3.49860      7.69035        -0.013749     -0.003392      0.009190
      0.83199      5.57664      6.67352        -0.002888     -0.007101     -0.006555
      0.78826      1.15424      2.91942        -0.000350      0.013741     -0.022178
      0.89742     -1.84409      9.81280         0.006095      0.005432     -0.002328
      0.88233      1.45910      6.86447         0.000418      0.001554      0.019413
      1.45300     -4.94331      9.80556         0.019186      0.001759      0.001747
      1.91485     -1.18545      7.46583        -0.004028     -0.002337     -0.003196
      1.78010     -0.36361      4.86668        -0.045625     -0.016798     -0.008132
     -2.09412      1.07708     12.20982        -0.023611      0.000194     -0.004975
     -5.86777     -1.31135      7.24322        -0.012076      0.000803      0.005088
     -1.76704      5.90575      7.25103         0.003456      0.005120      0.002192
     -0.59676     -5.69981      8.24683        -0.009893     -0.006268      0.054036
      3.67625      0.90623      6.64191        -0.009868     -0.005324     -0.040963
      4.53143      3.40794      6.96717        -0.014288     -0.001518     -0.010009
     -4.62720     -1.81142      8.16797        -0.017208      0.003260      0.002497
     -1.88838     -0.24012      8.19886        -0.015540      0.002965     -0.002888
     -1.88117     -0.30008     11.36271        -0.017699      0.002540     -0.007370
     -0.68575      5.05152      6.40191        -0.009966     -0.003419      0.002732
     -0.58563      1.94472      6.49311         0.005443     -0.006053     -0.001785
     -0.54806      1.96784      3.32696        -0.007720      0.005479     -0.012458
      0.72292     -1.93108      8.20327        -0.008484     -0.000536     -0.002912
      0.75478     -1.92815     11.41878        -0.012188      0.000698     -0.007390
      0.85990     -5.00414      8.30230        -0.016977     -0.002703      0.020798
      2.04558      0.25871      3.40081        -0.031404      0.002484     -0.001648
      4.90965      1.88187      6.47332        -0.010237     -0.003408     -0.010009
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75146193 eV

  ML energy  without entropy=     -320.75146193  ML energy(sigma->0) =     -320.75146193

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.38140732 E(eV): -.32075146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1307  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99326   -13.73526   -14.72048     0.31086    -1.16491    -0.53577
  in kB     -27.86519   -27.35142   -29.31332     0.61903    -2.31972    -1.06689
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -27.865     -27.351     -29.313       0.619      -2.320      -1.067
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09411      0.25453      6.51173        -0.023009     -0.008938     -0.010200
      0.42190     -3.99219      4.78714         0.059380      0.036029      0.007428
      1.49332     -3.11107      4.71723         0.157364     -0.087935      0.008735
      1.22468     -1.99796      4.76958         0.068984     -0.010096     -0.003343
     -1.95929      3.56620      8.65114         0.035516     -0.044081      0.004320
      2.14125     -3.29596      5.59158         0.029657     -0.041636      0.004839
     -5.04828     -1.68917      9.73643        -0.007253     -0.007877      0.002732
     -4.23237     -3.35290      7.84123        -0.012097      0.003104     -0.004710
     -3.35761     -0.84523      7.87216        -0.009680      0.002445      0.002944
     -1.78303      0.14236      9.79102        -0.011011      0.010605     -0.002597
     -1.76689      1.36957      2.45085        -0.019812     -0.001805      0.016979
     -1.74250      1.14695      7.35670        -0.003806     -0.003419     -0.010252
     -0.92969      1.81219      4.90164         0.021884      0.000289     -0.001659
     -0.81816      3.51871      6.93362        -0.001755     -0.003654      0.004996
     -0.75213     -1.32580      7.78967        -0.006366      0.001141      0.008223
     -0.53312     -1.03507     11.88119        -0.006897      0.004423     -0.008484
     -4.42359      2.15205      9.67768        -0.022131      0.164662      0.007237
      0.70023     -3.49861      7.69038        -0.013750     -0.003385      0.009188
      0.83198      5.57661      6.67350        -0.002898     -0.007077     -0.006572
      0.78825      1.15428      2.91935        -0.000363      0.013649     -0.022069
      0.89744     -1.84408      9.81279         0.006085      0.005428     -0.002320
      0.88233      1.45911      6.86454         0.000399      0.001459      0.019339
      1.45306     -4.94330      9.80556         0.019162      0.001749      0.001735
      1.91484     -1.18546      7.46582        -0.004032     -0.002347     -0.003180
      1.77995     -0.36366      4.86665        -0.045265     -0.016878     -0.008104
     -2.09419      1.07709     12.20981        -0.023607      0.000208     -0.004985
     -5.86781     -1.31134      7.24323        -0.012094      0.000805      0.005094
     -1.76703      5.90577      7.25104         0.003431      0.005081      0.002160
     -0.59679     -5.69983      8.24701        -0.009899     -0.006245      0.053906
      3.67621      0.90621      6.64178        -0.009847     -0.005317     -0.040899
      4.53139      3.40794      6.96714        -0.014293     -0.001518     -0.010014
     -4.62723     -1.81141      8.16798        -0.017227      0.003238      0.002476
     -1.88841     -0.24011      8.19886        -0.015555      0.002967     -0.002893
     -1.88120     -0.30007     11.36270        -0.017715      0.002563     -0.007380
     -0.68577      5.05152      6.40192        -0.009954     -0.003438      0.002691
     -0.58562      1.94471      6.49311         0.005433     -0.006074     -0.001807
     -0.54808      1.96785      3.32694        -0.007713      0.005457     -0.012460
      0.72290     -1.93109      8.20326        -0.008498     -0.000535     -0.002889
      0.75476     -1.92815     11.41877        -0.012216      0.000700     -0.007380
      0.85987     -5.00415      8.30234        -0.017003     -0.002707      0.020772
      2.04552      0.25872      3.40081        -0.031310      0.002371     -0.001582
      4.90963      1.88186      6.47330        -0.010241     -0.003406     -0.010015
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75195377 eV

  ML energy  without entropy=     -320.75195377  ML energy(sigma->0) =     -320.75195377

      MLFF:  cpu time      0.0100: real time      0.0136
     LOOP+:  cpu time      0.0100: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.38351983 E(eV): -.32075195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1308  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99487   -13.73838   -14.72012     0.30979    -1.16392    -0.53618
  in kB     -27.86838   -27.35763   -29.31260     0.61689    -2.31775    -1.06772
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -27.868     -27.358     -29.313       0.617      -2.318      -1.068
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09407      0.25452      6.51171        -0.022912     -0.009004     -0.010266
      0.42216     -3.99203      4.78717         0.059502      0.035936      0.007464
      1.49401     -3.11146      4.71727         0.157107     -0.087641      0.008928
      1.22589     -1.99813      4.76952         0.068702     -0.010121     -0.003225
     -1.95867      3.56542      8.65121         0.035442     -0.043809      0.004337
      2.14177     -3.29669      5.59167         0.029639     -0.041501      0.004855
     -5.04830     -1.68920      9.73644        -0.007272     -0.007900      0.002713
     -4.23241     -3.35289      7.84121        -0.012101      0.003092     -0.004754
     -3.35765     -0.84523      7.87217        -0.009694      0.002444      0.002954
     -1.78307      0.14239      9.79101        -0.011013      0.010620     -0.002603
     -1.76695      1.36957      2.45090        -0.019800     -0.001797      0.016952
     -1.74251      1.14694      7.35666        -0.003827     -0.003425     -0.010267
     -0.92962      1.81219      4.90164         0.021840      0.000298     -0.001672
     -0.81816      3.51869      6.93364        -0.001678     -0.003663      0.004946
     -0.75215     -1.32579      7.78969        -0.006380      0.001133      0.008227
     -0.53315     -1.03505     11.88116        -0.006913      0.004425     -0.008489
     -0.44910     -4.73130      4.77645        -0.021909      0.164596      0.007174
      0.70019     -3.49862      7.69042        -0.013750     -0.003379      0.009186
      0.83197      5.57659      6.67348        -0.002908     -0.007053     -0.006588
      0.78825      1.15433      2.91927        -0.000376      0.013556     -0.021958
      0.89746     -1.84406      9.81278         0.006075      0.005424     -0.002313
      0.88233      1.45911      6.86460         0.000379      0.001364      0.019264
      1.45312     -4.94330      9.80557         0.019138      0.001739      0.001723
      1.91482     -1.18546      7.46581        -0.004036     -0.002358     -0.003164
      1.77981     -0.36372      4.86662        -0.044906     -0.016957     -0.008075
     -2.09427      1.07709     12.20979        -0.023603      0.000222     -0.004996
     -5.86785     -1.31134      7.24325        -0.012111      0.000807      0.005099
     -1.76701      5.90579      7.25104         0.003406      0.005042      0.002129
     -0.59682     -5.69985      8.24719        -0.009904     -0.006223      0.053773
      3.67618      0.90620      6.64165        -0.009826     -0.005311     -0.040834
      4.53134      3.40793      6.96711        -0.014298     -0.001519     -0.010019
     -4.62727     -1.81141      8.16798        -0.017246      0.003215      0.002455
     -1.88844     -0.24011      8.19885        -0.015571      0.002968     -0.002897
     -1.88123     -0.30007     11.36269        -0.017731      0.002587     -0.007390
     -0.68579      5.05151      6.40192        -0.009941     -0.003456      0.002650
     -0.58561      1.94470      6.49310         0.005423     -0.006096     -0.001830
     -0.54809      1.96786      3.32691        -0.007705      0.005434     -0.012462
      0.72288     -1.93109      8.20326        -0.008512     -0.000533     -0.002867
      0.75474     -1.92814     11.41875        -0.012243      0.000702     -0.007371
      0.85983     -5.00415      8.30238        -0.017029     -0.002711      0.020746
      2.04546      0.25872      3.40080        -0.031215      0.002257     -0.001516
      4.90961      1.88186      6.47328        -0.010244     -0.003403     -0.010021
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75244536 eV

  ML energy  without entropy=     -320.75244536  ML energy(sigma->0) =     -320.75244536

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.38563435 E(eV): -.32075245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1309  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99647   -13.74150   -14.71975     0.30873    -1.16292    -0.53660
  in kB     -27.87157   -27.36385   -29.31186     0.61478    -2.31576    -1.06855
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -27.871     -27.364     -29.312       0.615      -2.316      -1.069
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09402      0.25450      6.51169        -0.022815     -0.009069     -0.010330
      0.42242     -3.99187      4.78721         0.059622      0.035844      0.007500
      1.49470     -3.11184      4.71731         0.156847     -0.087345      0.009121
      1.22710     -1.99831      4.76946         0.068421     -0.010144     -0.003106
     -1.95804      3.56465      8.65129         0.035368     -0.043536      0.004353
      2.14229     -3.29742      5.59175         0.029620     -0.041366      0.004872
     -5.04833     -1.68923      9.73645        -0.007291     -0.007923      0.002695
     -4.23245     -3.35288      7.84120        -0.012105      0.003080     -0.004797
     -3.35768     -0.84522      7.87218        -0.009708      0.002442      0.002964
     -1.78311      0.14243      9.79100        -0.011015      0.010634     -0.002609
     -1.76702      1.36956      2.45096        -0.019787     -0.001789      0.016924
     -1.74252      1.14692      7.35663        -0.003848     -0.003432     -0.010281
     -0.92954      1.81219      4.90163         0.021796      0.000307     -0.001685
     -0.81817      3.51868      6.93365        -0.001600     -0.003672      0.004896
     -0.75217     -1.32579      7.78972        -0.006394      0.001125      0.008232
     -0.53317     -1.03504     11.88113        -0.006930      0.004429     -0.008495
     -0.44917     -4.73076      4.77647        -0.021686      0.164526      0.007110
      0.70014     -3.49863      7.69045        -0.013751     -0.003372      0.009183
      0.83196      5.57657      6.67346        -0.002918     -0.007029     -0.006605
      0.78825      1.15437      2.91920        -0.000389      0.013463     -0.021848
      0.89748     -1.84404      9.81277         0.006065      0.005420     -0.002305
      0.88233      1.45912      6.86466         0.000360      0.001268      0.019189
      1.45319     -4.94329      9.80558         0.019113      0.001729      0.001711
      1.91481     -1.18547      7.46580        -0.004039     -0.002370     -0.003148
      1.77966     -0.36378      4.86660        -0.044546     -0.017035     -0.008046
     -2.09435      1.07709     12.20978        -0.023599      0.000236     -0.005006
     -5.86789     -1.31134      7.24327        -0.012129      0.000809      0.005104
     -1.76700      5.90580      7.25105         0.003381      0.005002      0.002098
     -0.59685     -5.69987      8.24736        -0.009910     -0.006200      0.053640
      3.67615      0.90618      6.64151        -0.009804     -0.005304     -0.040767
      4.53129      3.40793      6.96707        -0.014302     -0.001519     -0.010024
     -4.62730     -1.81140      8.16799        -0.017264      0.003192      0.002434
     -1.88846     -0.24010      8.19885        -0.015587      0.002969     -0.002902
     -1.88127     -0.30006     11.36267        -0.017748      0.002611     -0.007401
     -0.68581      5.05150      6.40193        -0.009928     -0.003475      0.002609
     -0.58560      1.94469      6.49310         0.005414     -0.006117     -0.001852
     -0.54811      1.96787      3.32689        -0.007697      0.005411     -0.012463
      0.72287     -1.93109      8.20325        -0.008525     -0.000532     -0.002844
      0.75472     -1.92814     11.41874        -0.012270      0.000704     -0.007361
      0.85980     -5.00416      8.30242        -0.017054     -0.002715      0.020719
      2.04540      0.25873      3.40080        -0.031119      0.002143     -0.001450
      4.90959      1.88185      6.47326        -0.010247     -0.003401     -0.010027
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75293671 eV

  ML energy  without entropy=     -320.75293671  ML energy(sigma->0) =     -320.75293671

      MLFF:  cpu time      0.0097: real time      0.0204
     LOOP+:  cpu time      0.0097: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.38775091 E(eV): -.32075294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1310  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99808   -13.74463   -14.71937     0.30768    -1.16192    -0.53702
  in kB     -27.87478   -27.37008   -29.31110     0.61269    -2.31376    -1.06939
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -27.875     -27.370     -29.311       0.613      -2.314      -1.069
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09398      0.25448      6.51167        -0.022718     -0.009133     -0.010394
      0.42268     -3.99172      4.78724         0.059741      0.035752      0.007537
      1.49539     -3.11223      4.71734         0.156584     -0.087046      0.009313
      1.22832     -1.99849      4.76940         0.068139     -0.010167     -0.002988
     -1.95742      3.56388      8.65137         0.035293     -0.043263      0.004369
      2.14282     -3.29815      5.59184         0.029601     -0.041231      0.004889
     -5.04835     -1.68925      9.73646        -0.007310     -0.007945      0.002677
     -4.23249     -3.35287      7.84118        -0.012108      0.003068     -0.004841
     -3.35771     -0.84521      7.87219        -0.009721      0.002441      0.002973
     -1.78314      0.14246      9.79100        -0.011017      0.010648     -0.002615
     -1.76708      1.36956      2.45102        -0.019774     -0.001781      0.016896
     -1.74254      1.14691      7.35659        -0.003869     -0.003438     -0.010296
     -0.92947      1.81219      4.90163         0.021752      0.000316     -0.001698
     -0.81817      3.51867      6.93367        -0.001523     -0.003680      0.004847
     -0.75220     -1.32579      7.78975        -0.006408      0.001117      0.008236
     -0.53319     -1.03503     11.88110        -0.006947      0.004433     -0.008501
     -0.44924     -4.73022      4.77650        -0.021460      0.164453      0.007046
      0.70010     -3.49864      7.69048        -0.013752     -0.003366      0.009181
      0.83195      5.57654      6.67343        -0.002928     -0.007004     -0.006622
      0.78825      1.15442      2.91913        -0.000402      0.013369     -0.021736
      0.89750     -1.84402      9.81277         0.006054      0.005416     -0.002297
      0.88233      1.45912      6.86473         0.000341      0.001172      0.019113
      1.45325     -4.94329      9.80558         0.019087      0.001719      0.001699
      1.91480     -1.18548      7.46579        -0.004043     -0.002381     -0.003132
      1.77951     -0.36383      4.86657        -0.044186     -0.017112     -0.008016
     -2.09443      1.07709     12.20976        -0.023594      0.000250     -0.005017
     -5.86793     -1.31134      7.24328        -0.012146      0.000810      0.005109
     -1.76699      5.90582      7.25106         0.003356      0.004963      0.002068
     -0.59689     -5.69989      8.24754        -0.009915     -0.006177      0.053505
      3.67612      0.90616      6.64138        -0.009782     -0.005298     -0.040700
      4.53124      3.40792      6.96704        -0.014307     -0.001519     -0.010029
     -4.62733     -1.81140      8.16799        -0.017282      0.003169      0.002413
     -1.88849     -0.24009      8.19884        -0.015602      0.002970     -0.002907
     -1.88130     -0.30006     11.36266        -0.017764      0.002635     -0.007411
     -0.68582      5.05150      6.40193        -0.009916     -0.003494      0.002567
     -0.58559      1.94468      6.49310         0.005404     -0.006139     -0.001875
     -0.54812      1.96788      3.32687        -0.007689      0.005387     -0.012465
      0.72285     -1.93109      8.20324        -0.008539     -0.000530     -0.002821
      0.75469     -1.92814     11.41872        -0.012298      0.000706     -0.007352
      0.85977     -5.00416      8.30246        -0.017079     -0.002719      0.020691
      2.04534      0.25873      3.40080        -0.031022      0.002029     -0.001384
      4.90957      1.88184      6.47325        -0.010250     -0.003399     -0.010033
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75342778 eV

  ML energy  without entropy=     -320.75342778  ML energy(sigma->0) =     -320.75342778

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.38986944 E(eV): -.32075343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1311  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99969   -13.74777   -14.71898     0.30664    -1.16090    -0.53745
  in kB     -27.87799   -27.37633   -29.31032     0.61062    -2.31174    -1.07024
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -27.878     -27.376     -29.310       0.611      -2.312      -1.070
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09393      0.25446      6.51165        -0.022619     -0.009198     -0.010456
      0.42295     -3.99156      4.78727         0.059859      0.035660      0.007574
      1.49609     -3.11262      4.71739         0.156319     -0.086745      0.009506
      1.22953     -1.99867      4.76935         0.067857     -0.010189     -0.002871
     -1.95679      3.56311      8.65144         0.035217     -0.042989      0.004386
      2.14334     -3.29888      5.59192         0.029582     -0.041097      0.004907
     -5.04837     -1.68928      9.73647        -0.007329     -0.007967      0.002658
     -4.23253     -3.35286      7.84116        -0.012111      0.003055     -0.004884
     -3.35774     -0.84520      7.87220        -0.009735      0.002439      0.002983
     -1.78318      0.14250      9.79099        -0.011019      0.010662     -0.002621
     -1.76715      1.36955      2.45107        -0.019760     -0.001772      0.016868
     -1.74255      1.14690      7.35656        -0.003890     -0.003445     -0.010310
     -0.92940      1.81219      4.90162         0.021707      0.000325     -0.001711
     -0.81818      3.51866      6.93368        -0.001445     -0.003689      0.004797
     -0.75222     -1.32578      7.78978        -0.006422      0.001109      0.008240
     -0.53321     -1.03501     11.88107        -0.006964      0.004439     -0.008507
     -0.44932     -4.72967      4.77652        -0.021233      0.164375      0.006982
      0.70005     -3.49865      7.69051        -0.013752     -0.003359      0.009178
      0.83194      5.57652      6.67341        -0.002938     -0.006979     -0.006638
      0.78825      1.15446      2.91906        -0.000416      0.013274     -0.021624
      0.89752     -1.84401      9.81276         0.006043      0.005412     -0.002289
      0.88233      1.45912      6.86479         0.000322      0.001076      0.019037
      1.45331     -4.94328      9.80559         0.019061      0.001708      0.001687
      1.91478     -1.18549      7.46578        -0.004046     -0.002393     -0.003117
      1.77936     -0.36389      4.86654        -0.043827     -0.017188     -0.007986
     -2.09451      1.07709     12.20974        -0.023589      0.000264     -0.005027
     -5.86797     -1.31133      7.24330        -0.012164      0.000812      0.005114
     -1.76698      5.90584      7.25106         0.003331      0.004922      0.002037
     -0.59692     -5.69991      8.24772        -0.009920     -0.006154      0.053369
      3.67608      0.90614      6.64124        -0.009760     -0.005291     -0.040632
      4.53120      3.40792      6.96701        -0.014312     -0.001519     -0.010034
     -4.62736     -1.81139      8.16800        -0.017300      0.003145      0.002391
     -1.88852     -0.24009      8.19884        -0.015618      0.002971     -0.002912
     -1.88133     -0.30005     11.36265        -0.017780      0.002659     -0.007422
     -0.68584      5.05149      6.40194        -0.009902     -0.003513      0.002524
     -0.58558      1.94466      6.49309         0.005394     -0.006160     -0.001897
     -0.54813      1.96789      3.32684        -0.007680      0.005363     -0.012465
      0.72284     -1.93109      8.20324        -0.008553     -0.000528     -0.002798
      0.75467     -1.92814     11.41871        -0.012325      0.000708     -0.007342
      0.85974     -5.00417      8.30250        -0.017104     -0.002723      0.020663
      2.04528      0.25874      3.40080        -0.030924      0.001914     -0.001319
      4.90955      1.88184      6.47323        -0.010253     -0.003396     -0.010038
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75391860 eV

  ML energy  without entropy=     -320.75391860  ML energy(sigma->0) =     -320.75391860

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.39199008 E(eV): -.32075392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1312  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00131   -13.75092   -14.71857     0.30562    -1.15988    -0.53788
  in kB     -27.88121   -27.38259   -29.30951     0.60859    -2.30970    -1.07109
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -27.881     -27.382     -29.309       0.609      -2.310      -1.071
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09389      0.25444      6.51163        -0.022520     -0.009262     -0.010518
      0.42321     -3.99140      4.78731         0.059975      0.035568      0.007612
      1.49678     -3.11300      4.71743         0.156051     -0.086443      0.009699
      1.23074     -1.99885      4.76929         0.067574     -0.010210     -0.002753
     -1.95616      3.56234      8.65152         0.035142     -0.042715      0.004402
      2.14387     -3.29962      5.59201         0.029563     -0.040963      0.004924
     -5.04840     -1.68930      9.73647        -0.007348     -0.007990      0.002639
     -4.23257     -3.35285      7.84115        -0.012113      0.003043     -0.004927
     -3.35777     -0.84519      7.87221        -0.009748      0.002437      0.002992
     -1.78322      0.14253      9.79098        -0.011021      0.010676     -0.002627
     -1.76721      1.36954      2.45113        -0.019746     -0.001764      0.016839
     -1.74256      1.14689      7.35653        -0.003911     -0.003451     -0.010324
     -0.92933      1.81219      4.90162         0.021661      0.000334     -0.001724
     -0.81818      3.51865      6.93370        -0.001368     -0.003698      0.004747
     -0.75224     -1.32578      7.78980        -0.006435      0.001101      0.008244
     -0.53324     -1.03500     11.88105        -0.006981      0.004446     -0.008513
     -0.44939     -4.72912      4.77654        -0.021005      0.164294      0.006918
      0.70001     -3.49866      7.69054        -0.013753     -0.003352      0.009176
      0.83193      5.57650      6.67339        -0.002948     -0.006954     -0.006655
      0.78825      1.15451      2.91898        -0.000430      0.013179     -0.021512
      0.89754     -1.84399      9.81275         0.006033      0.005408     -0.002281
      0.88234      1.45913      6.86486         0.000302      0.000979      0.018960
      1.45338     -4.94327      9.80559         0.019034      0.001698      0.001675
      1.91477     -1.18549      7.46577        -0.004050     -0.002405     -0.003102
      1.77921     -0.36394      4.86652        -0.043468     -0.017262     -0.007955
     -2.09458      1.07709     12.20973        -0.023583      0.000278     -0.005038
     -5.86801     -1.31133      7.24332        -0.012181      0.000813      0.005119
     -1.76697      5.90585      7.25107         0.003306      0.004882      0.002007
     -0.59695     -5.69993      8.24790        -0.009925     -0.006131      0.053231
      3.67605      0.90612      6.64111        -0.009737     -0.005285     -0.040563
      4.53115      3.40791      6.96697        -0.014317     -0.001519     -0.010039
     -4.62740     -1.81138      8.16800        -0.017318      0.003121      0.002369
     -1.88855     -0.24008      8.19883        -0.015633      0.002972     -0.002917
     -1.88137     -0.30005     11.36263        -0.017795      0.002684     -0.007433
     -0.68586      5.05148      6.40194        -0.009889     -0.003532      0.002482
     -0.58557      1.94465      6.49309         0.005383     -0.006182     -0.001920
     -0.54815      1.96790      3.32682        -0.007672      0.005339     -0.012466
      0.72282     -1.93109      8.20323        -0.008567     -0.000527     -0.002775
      0.75465     -1.92814     11.41870        -0.012353      0.000711     -0.007332
      0.85971     -5.00417      8.30254        -0.017128     -0.002726      0.020635
      2.04522      0.25874      3.40079        -0.030826      0.001800     -0.001254
      4.90953      1.88183      6.47321        -0.010256     -0.003393     -0.010044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75440915 eV

  ML energy  without entropy=     -320.75440915  ML energy(sigma->0) =     -320.75440915

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.39411274 E(eV): -.32075441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1313  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00293   -13.75406   -14.71815     0.30461    -1.15885    -0.53831
  in kB     -27.88444   -27.38886   -29.30868     0.60657    -2.30765    -1.07194
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -27.884     -27.389     -29.309       0.607      -2.308      -1.072
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09384      0.25443      6.51161        -0.022420     -0.009326     -0.010579
      0.42348     -3.99124      4.78734         0.060089      0.035476      0.007649
      1.49748     -3.11339      4.71747         0.155781     -0.086138      0.009893
      1.23195     -1.99903      4.76924         0.067292     -0.010230     -0.002636
     -1.95553      3.56157      8.65160         0.035066     -0.042441      0.004419
      2.14440     -3.30035      5.59210         0.029543     -0.040827      0.004942
     -5.04842     -1.68933      9.73648        -0.007367     -0.008012      0.002620
     -4.23262     -3.35284      7.84113        -0.012116      0.003030     -0.004970
     -3.35781     -0.84519      7.87222        -0.009762      0.002435      0.003002
     -1.78325      0.14257      9.79097        -0.011022      0.010690     -0.002634
     -1.76728      1.36954      2.45119        -0.019732     -0.001755      0.016809
     -1.74258      1.14688      7.35649        -0.003933     -0.003458     -0.010339
     -0.92925      1.81219      4.90161         0.021615      0.000342     -0.001737
     -0.81819      3.51863      6.93372        -0.001291     -0.003706      0.004698
     -0.75226     -1.32578      7.78983        -0.006449      0.001093      0.008248
     -0.53326     -1.03498     11.88102        -0.006998      0.004452     -0.008519
     -0.44946     -4.72857      4.77657        -0.020774      0.164210      0.006854
      0.69996     -3.49867      7.69057        -0.013753     -0.003345      0.009173
      0.83192      5.57647      6.67337        -0.002959     -0.006928     -0.006672
      0.78825      1.15455      2.91891        -0.000444      0.013082     -0.021399
      0.89756     -1.84397      9.81274         0.006022      0.005404     -0.002272
      0.88234      1.45913      6.86492         0.000283      0.000883      0.018883
      1.45344     -4.94327      9.80560         0.019007      0.001687      0.001663
      1.91476     -1.18550      7.46576        -0.004054     -0.002418     -0.003087
      1.77907     -0.36400      4.86649        -0.043108     -0.017336     -0.007924
     -2.09466      1.07709     12.20971        -0.023577      0.000293     -0.005048
     -5.86805     -1.31133      7.24333        -0.012198      0.000815      0.005124
     -1.76696      5.90587      7.25108         0.003281      0.004841      0.001976
     -0.59698     -5.69995      8.24808        -0.009930     -0.006108      0.053092
      3.67602      0.90611      6.64097        -0.009715     -0.005278     -0.040492
      4.53110      3.40791      6.96694        -0.014321     -0.001519     -0.010043
     -4.62743     -1.81138      8.16801        -0.017335      0.003097      0.002347
     -1.88858     -0.24008      8.19883        -0.015648      0.002972     -0.002923
     -1.88140     -0.30004     11.36262        -0.017811      0.002708     -0.007444
     -0.68588      5.05148      6.40195        -0.009876     -0.003551      0.002439
     -0.58556      1.94464      6.49309         0.005373     -0.006204     -0.001942
     -0.54816      1.96791      3.32680        -0.007663      0.005314     -0.012466
      0.72280     -1.93109      8.20323        -0.008581     -0.000525     -0.002751
      0.75462     -1.92814     11.41868        -0.012380      0.000714     -0.007322
      0.85967     -5.00418      8.30257        -0.017152     -0.002730      0.020605
      2.04516      0.25874      3.40079        -0.030726      0.001685     -0.001189
      4.90951      1.88182      6.47319        -0.010258     -0.003389     -0.010049
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75489944 eV

  ML energy  without entropy=     -320.75489944  ML energy(sigma->0) =     -320.75489944

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.39623755 E(eV): -.32075490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1314  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00455   -13.75721   -14.71772     0.30361    -1.15781    -0.53874
  in kB     -27.88767   -27.39512   -29.30782     0.60458    -2.30559    -1.07280
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -27.888     -27.395     -29.308       0.605      -2.306      -1.073
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09380      0.25441      6.51159        -0.022320     -0.009389     -0.010638
      0.42375     -3.99108      4.78737         0.060203      0.035384      0.007687
      1.49818     -3.11378      4.71751         0.155508     -0.085832      0.010087
      1.23316     -1.99921      4.76919         0.067009     -0.010249     -0.002519
     -1.95490      3.56080      8.65168         0.034990     -0.042166      0.004435
      2.14493     -3.30109      5.59219         0.029521     -0.040691      0.004958
     -5.04845     -1.68936      9.73649        -0.007386     -0.008033      0.002602
     -4.23266     -3.35283      7.84112        -0.012118      0.003016     -0.005013
     -3.35784     -0.84518      7.87223        -0.009775      0.002433      0.003011
     -1.78329      0.14261      9.79096        -0.011024      0.010704     -0.002640
     -1.76735      1.36953      2.45124        -0.019716     -0.001746      0.016780
     -1.74259      1.14687      7.35646        -0.003953     -0.003464     -0.010353
     -0.92918      1.81219      4.90160         0.021569      0.000351     -0.001750
     -0.81819      3.51862      6.93373        -0.001213     -0.003715      0.004648
     -0.75228     -1.32577      7.78986        -0.006463      0.001085      0.008252
     -0.53328     -1.03497     11.88099        -0.007014      0.004458     -0.008525
     -0.44953     -4.72802      4.77659        -0.020542      0.164121      0.006789
      0.69991     -3.49869      7.69060        -0.013754     -0.003338      0.009170
      0.83191      5.57645      6.67335        -0.002969     -0.006902     -0.006688
      0.78825      1.15459      2.91884        -0.000458      0.012985     -0.021285
      0.89758     -1.84395      9.81273         0.006010      0.005401     -0.002264
      0.88234      1.45913      6.86498         0.000263      0.000786      0.018806
      1.45351     -4.94326      9.80560         0.018979      0.001676      0.001651
      1.91474     -1.18551      7.46575        -0.004057     -0.002430     -0.003072
      1.77892     -0.36406      4.86646        -0.042749     -0.017408     -0.007893
     -2.09474      1.07709     12.20969        -0.023570      0.000307     -0.005058
     -5.86810     -1.31132      7.24335        -0.012215      0.000816      0.005128
     -1.76695      5.90588      7.25109         0.003256      0.004799      0.001946
      3.37742      1.18381      3.34701        -0.009934     -0.006085      0.052952
      3.67599      0.90609      6.64083        -0.009691     -0.005271     -0.040421
      4.53105      3.40790      6.96691        -0.014326     -0.001518     -0.010048
     -4.62746     -1.81137      8.16801        -0.017352      0.003072      0.002324
     -1.88861     -0.24007      8.19882        -0.015663      0.002973     -0.002928
     -1.88143     -0.30004     11.36260        -0.017827      0.002733     -0.007455
     -0.68590      5.05147      6.40195        -0.009862     -0.003570      0.002396
     -0.58555      1.94463      6.49308         0.005362     -0.006226     -0.001965
     -0.54818      1.96792      3.32677        -0.007654      0.005289     -0.012466
      0.72279     -1.93109      8.20322        -0.008595     -0.000523     -0.002728
      0.75460     -1.92814     11.41867        -0.012408      0.000717     -0.007312
      0.85964     -5.00418      8.30261        -0.017176     -0.002734      0.020575
      2.04510      0.25875      3.40079        -0.030626      0.001570     -0.001124
      4.90949      1.88182      6.47317        -0.010260     -0.003386     -0.010053
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75538945 eV

  ML energy  without entropy=     -320.75538945  ML energy(sigma->0) =     -320.75538945

      MLFF:  cpu time      0.0098: real time      0.0196
     LOOP+:  cpu time      0.0098: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.39836441 E(eV): -.32075539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1315  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00618   -13.76035   -14.71728     0.30262    -1.15677    -0.53917
  in kB     -27.89091   -27.40138   -29.30694     0.60261    -2.30351    -1.07367
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -27.891     -27.401     -29.307       0.603      -2.304      -1.074
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09375      0.25439      6.51157        -0.022219     -0.009452     -0.010697
      0.42402     -3.99092      4.78741         0.060315      0.035292      0.007725
      1.49888     -3.11416      4.71756         0.155233     -0.085524      0.010281
      1.23437     -1.99940      4.76915         0.066727     -0.010267     -0.002402
     -1.95427      3.56004      8.65176         0.034913     -0.041891      0.004452
      2.14546     -3.30182      5.59228         0.029499     -0.040553      0.004975
     -5.04847     -1.68939      9.73650        -0.007405     -0.008055      0.002582
     -4.23270     -3.35282      7.84110        -0.012119      0.003003     -0.005056
     -3.35787     -0.84517      7.87224        -0.009788      0.002431      0.003020
     -1.78333      0.14264      9.79095        -0.011026      0.010717     -0.002647
     -1.76741      1.36953      2.45130        -0.019701     -0.001737      0.016749
     -1.74260      1.14685      7.35642        -0.003974     -0.003471     -0.010367
     -0.92911      1.81219      4.90160         0.021522      0.000359     -0.001763
     -0.81820      3.51861      6.93375        -0.001136     -0.003723      0.004598
     -0.75230     -1.32577      7.78989        -0.006477      0.001078      0.008256
     -0.53331     -1.03495     11.88096        -0.007030      0.004463     -0.008531
     -0.44960     -4.72747      4.77661        -0.020308      0.164028      0.006725
      0.69987     -3.49870      7.69063        -0.013754     -0.003331      0.009168
      0.83190      5.57643      6.67332        -0.002979     -0.006876     -0.006705
      0.78824      1.15464      2.91877        -0.000472      0.012887     -0.021170
      0.89760     -1.84393      9.81273         0.005999      0.005397     -0.002256
      0.88234      1.45914      6.86505         0.000243      0.000689      0.018728
      1.45357     -4.94326      9.80561         0.018950      0.001665      0.001638
      1.91473     -1.18552      7.46574        -0.004061     -0.002443     -0.003057
      1.77877     -0.36412      4.86644        -0.042391     -0.017479     -0.007861
     -2.09482      1.07709     12.20968        -0.023563      0.000322     -0.005068
     -5.86814     -1.31132      7.24337        -0.012231      0.000818      0.005133
     -1.76694      5.90590      7.25109         0.003231      0.004757      0.001916
      3.37739      1.18379      3.34719        -0.009938     -0.006063      0.052811
      3.67595      0.90607      6.64070        -0.009668     -0.005265     -0.040349
      4.53100      3.40790      6.96687        -0.014330     -0.001518     -0.010052
     -4.62750     -1.81137      8.16801        -0.017369      0.003048      0.002302
     -1.88864     -0.24007      8.19881        -0.015678      0.002974     -0.002933
     -1.88147     -0.30003     11.36259        -0.017842      0.002759     -0.007466
     -0.68592      5.05146      6.40195        -0.009848     -0.003590      0.002352
     -0.58554      1.94462      6.49308         0.005351     -0.006249     -0.001987
     -0.54819      1.96793      3.32675        -0.007645      0.005264     -0.012465
      0.72277     -1.93109      8.20322        -0.008609     -0.000521     -0.002704
      0.75457     -1.92813     11.41865        -0.012436      0.000720     -0.007301
      0.85961     -5.00419      8.30265        -0.017199     -0.002737      0.020545
      2.04505      0.25875      3.40079        -0.030525      0.001455     -0.001060
      4.90947      1.88181      6.47315        -0.010261     -0.003382     -0.010058
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75587920 eV

  ML energy  without entropy=     -320.75587920  ML energy(sigma->0) =     -320.75587920

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.40049344 E(eV): -.32075588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1316  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00782   -13.76349   -14.71684     0.30164    -1.15572    -0.53959
  in kB     -27.89418   -27.40764   -29.30607     0.60066    -2.30141    -1.07450
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -27.894     -27.408     -29.306       0.601      -2.301      -1.074
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09371      0.25437      6.51155        -0.022117     -0.009515     -0.010755
      0.42429     -3.99076      4.78744         0.060425      0.035200      0.007764
      1.49958     -3.11455      4.71760         0.154955     -0.085214      0.010475
      1.23558     -1.99958      4.76910         0.066444     -0.010284     -0.002285
     -1.95364      3.55928      8.65184         0.034839     -0.041615      0.004466
      2.14599     -3.30256      5.59237         0.029477     -0.040413      0.004992
     -5.04850     -1.68941      9.73651        -0.007425     -0.008077      0.002563
     -4.23274     -3.35281      7.84108        -0.012121      0.002990     -0.005099
     -3.35791     -0.84516      7.87225        -0.009801      0.002429      0.003029
     -1.78336      0.14268      9.79094        -0.011027      0.010731     -0.002653
     -1.76748      1.36952      2.45136        -0.019685     -0.001728      0.016719
     -1.74262      1.14684      7.35639        -0.003995     -0.003477     -0.010381
     -0.92904      1.81220      4.90159         0.021474      0.000367     -0.001776
     -0.81820      3.51860      6.93376        -0.001059     -0.003732      0.004549
     -0.75233     -1.32576      7.78991        -0.006493      0.001069      0.008262
     -0.53333     -1.03494     11.88093        -0.007045      0.004468     -0.008537
     -0.44967     -4.72691      4.77664        -0.020073      0.163932      0.006660
      0.69982     -3.49871      7.69066        -0.013754     -0.003324      0.009165
      0.83189      5.57640      6.67330        -0.002990     -0.006849     -0.006722
      0.78824      1.15468      2.91869        -0.000487      0.012789     -0.021055
      0.89762     -1.84391      9.81272         0.005988      0.005393     -0.002247
      0.88234      1.45914      6.86511         0.000223      0.000592      0.018650
      1.45363     -4.94325      9.80561         0.018921      0.001654      0.001626
      1.91471     -1.18553      7.46573        -0.004065     -0.002456     -0.003043
      1.77863     -0.36418      4.86641        -0.042032     -0.017549     -0.007829
     -2.09490      1.07709     12.20966        -0.023555      0.000336     -0.005078
     -5.86818     -1.31132      7.24339        -0.012248      0.000819      0.005137
     -1.76693      5.90592      7.25110         0.003206      0.004715      0.001887
      3.37735      1.18377      3.34737        -0.009942     -0.006040      0.052668
      3.67592      0.90605      6.64056        -0.009644     -0.005258     -0.040275
      4.53096      3.40789      6.96684        -0.014334     -0.001517     -0.010056
     -4.62753     -1.81136      8.16802        -0.017385      0.003023      0.002279
     -1.88867     -0.24006      8.19881        -0.015692      0.002975     -0.002939
     -1.88150     -0.30003     11.36257        -0.017858      0.002784     -0.007478
     -0.68594      5.05146      6.40196        -0.009835     -0.003609      0.002309
     -0.58553      1.94461      6.49308         0.005340     -0.006271     -0.002010
     -0.54821      1.96794      3.32672        -0.007636      0.005238     -0.012464
      0.72275     -1.93109      8.20321        -0.008623     -0.000520     -0.002680
      0.75455     -1.92813     11.41864        -0.012464      0.000723     -0.007290
      0.85957     -5.00419      8.30269        -0.017222     -0.002741      0.020514
      2.04499      0.25875      3.40078        -0.030423      0.001340     -0.000996
      4.90945      1.88180      6.47313        -0.010263     -0.003378     -0.010062
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75636865 eV

  ML energy  without entropy=     -320.75636865  ML energy(sigma->0) =     -320.75636865

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.40262454 E(eV): -.32075637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1317  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00947   -13.76664   -14.71638     0.30068    -1.15467    -0.54002
  in kB     -27.89746   -27.41391   -29.30516     0.59876    -2.29933    -1.07535
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -27.897     -27.414     -29.305       0.599      -2.299      -1.075
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09366      0.25435      6.51152        -0.022015     -0.009577     -0.010811
      0.42456     -3.99060      4.78748         0.060534      0.035108      0.007802
      1.50028     -3.11494      4.71765         0.154674     -0.084901      0.010668
      1.23680     -1.99977      4.76906         0.066161     -0.010300     -0.002168
     -1.95301      3.55852      8.65192         0.034762     -0.041340      0.004483
      2.14653     -3.30329      5.59246         0.029453     -0.040273      0.005008
     -5.04852     -1.68944      9.73652        -0.007444     -0.008098      0.002544
     -4.23278     -3.35280      7.84106        -0.012122      0.002976     -0.005142
     -3.35794     -0.84515      7.87226        -0.009814      0.002426      0.003038
     -1.78340      0.14271      9.79093        -0.011029      0.010744     -0.002660
     -1.76755      1.36952      2.45141        -0.019668     -0.001719      0.016687
     -1.74263      1.14683      7.35635        -0.004016     -0.003484     -0.010395
     -0.92896      1.81220      4.90159         0.021426      0.000376     -0.001788
     -0.81821      3.51858      6.93378        -0.000982     -0.003740      0.004499
     -0.75235     -1.32576      7.78994        -0.006506      0.001061      0.008265
     -0.53336     -1.03492     11.88090        -0.007061      0.004472     -0.008542
     -0.44974     -4.72635      4.77666        -0.019836      0.163832      0.006595
      0.69977     -3.49872      7.69069        -0.013755     -0.003316      0.009163
      0.83188      5.57638      6.67328        -0.003000     -0.006823     -0.006738
      0.78824      1.15473      2.91862        -0.000501      0.012689     -0.020940
      0.89764     -1.84390      9.81271         0.005976      0.005389     -0.002239
      0.88234      1.45914      6.86517         0.000203      0.000495      0.018571
      1.45370     -4.94325      9.80562         0.018891      0.001643      0.001614
      1.91470     -1.18554      7.46572        -0.004068     -0.002469     -0.003029
      1.77849     -0.36424      4.86638        -0.041674     -0.017618     -0.007796
     -2.09498      1.07709     12.20964        -0.023547      0.000351     -0.005088
     -5.86822     -1.31132      7.24340        -0.012264      0.000820      0.005142
     -1.76691      5.90593      7.25111         0.003183      0.004670      0.001855
      3.37732      1.18375      3.34755        -0.009948     -0.006015      0.052526
      3.67589      0.90604      6.64042        -0.009620     -0.005251     -0.040201
      4.53091      3.40789      6.96680        -0.014339     -0.001517     -0.010060
     -4.62756     -1.81135      8.16802        -0.017402      0.002997      0.002256
     -1.88870     -0.24005      8.19880        -0.015707      0.002976     -0.002944
     -1.88154     -0.30002     11.36256        -0.017873      0.002810     -0.007490
     -0.68596      5.05145      6.40196        -0.009820     -0.003628      0.002264
     -0.58552      1.94459      6.49307         0.005329     -0.006293     -0.002032
     -0.54822      1.96795      3.32670        -0.007626      0.005211     -0.012463
      0.72274     -1.93110      8.20321        -0.008638     -0.000518     -0.002656
      0.75453     -1.92813     11.41863        -0.012492      0.000726     -0.007280
      0.85954     -5.00420      8.30273        -0.017244     -0.002744      0.020482
      2.04493      0.25876      3.40078        -0.030320      0.001225     -0.000932
      4.90943      1.88180      6.47311        -0.010264     -0.003374     -0.010066
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75685783 eV

  ML energy  without entropy=     -320.75685783  ML energy(sigma->0) =     -320.75685783

      MLFF:  cpu time      0.0098: real time      0.0186
     LOOP+:  cpu time      0.0098: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.40475782 E(eV): -.32075686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1318  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01111   -13.76978   -14.71590     0.29973    -1.15361    -0.54046
  in kB     -27.90072   -27.42017   -29.30420     0.59686    -2.29722    -1.07623
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -27.901     -27.420     -29.304       0.597      -2.297      -1.076
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09362      0.25433      6.51150        -0.021912     -0.009639     -0.010867
      0.42484     -3.99044      4.78751         0.060642      0.035017      0.007841
      1.50099     -3.11533      4.71770         0.154391     -0.084587      0.010860
      1.23801     -1.99996      4.76902         0.065878     -0.010316     -0.002052
     -1.95237      3.55776      8.65200         0.034684     -0.041064      0.004501
      2.14707     -3.30403      5.59255         0.029430     -0.040131      0.005025
     -5.04855     -1.68947      9.73653        -0.007463     -0.008119      0.002524
     -4.23282     -3.35279      7.84105        -0.012122      0.002962     -0.005184
     -3.35797     -0.84514      7.87227        -0.009826      0.002423      0.003046
     -1.78344      0.14275      9.79092        -0.011031      0.010758     -0.002667
     -1.76761      1.36951      2.45147        -0.019651     -0.001710      0.016656
     -1.74264      1.14682      7.35632        -0.004037     -0.003490     -0.010409
     -0.92889      1.81220      4.90158         0.021378      0.000384     -0.001801
     -0.81821      3.51857      6.93380        -0.000904     -0.003749      0.004449
     -0.75237     -1.32576      7.78997        -0.006519      0.001053      0.008269
     -0.53338     -1.03491     11.88087        -0.007076      0.004476     -0.008547
     -0.44981     -4.72579      4.77668        -0.019597      0.163728      0.006530
      0.69973     -3.49873      7.69072        -0.013755     -0.003309      0.009160
      0.83187      5.57636      6.67325        -0.003011     -0.006796     -0.006755
      0.78824      1.15477      2.91855        -0.000516      0.012589     -0.020824
      0.89766     -1.84388      9.81270         0.005964      0.005386     -0.002231
      0.88234      1.45914      6.86524         0.000183      0.000397      0.018492
      1.45376     -4.94324      9.80563         0.018861      0.001632      0.001601
      1.91469     -1.18554      7.46570        -0.004072     -0.002482     -0.003015
      1.77834     -0.36430      4.86636        -0.041316     -0.017686     -0.007763
     -2.09506      1.07710     12.20962        -0.023538      0.000366     -0.005098
     -5.86826     -1.31131      7.24342        -0.012281      0.000821      0.005146
     -1.76690      5.90595      7.25111         0.003158      0.004628      0.001826
      3.37729      1.18372      3.34773        -0.009952     -0.005992      0.052380
      3.67585      0.90602      6.64028        -0.009595     -0.005244     -0.040125
      4.53086      3.40788      6.96677        -0.014343     -0.001516     -0.010065
     -4.62760     -1.81135      8.16803        -0.017418      0.002972      0.002232
     -1.88873     -0.24005      8.19880        -0.015722      0.002977     -0.002950
     -1.88157     -0.30002     11.36255        -0.017888      0.002836     -0.007501
     -0.68598      5.05144      6.40197        -0.009806     -0.003648      0.002220
     -0.58551      1.94458      6.49307         0.005318     -0.006316     -0.002055
     -0.54824      1.96796      3.32668        -0.007617      0.005185     -0.012461
      0.72272     -1.93110      8.20320        -0.008652     -0.000516     -0.002632
      0.75450     -1.92813     11.41861        -0.012520      0.000730     -0.007269
      0.85951     -5.00420      8.30277        -0.017266     -0.002747      0.020450
      2.04487      0.25876      3.40078        -0.030217      0.001110     -0.000869
      4.90941      1.88179      6.47309        -0.010265     -0.003370     -0.010070
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75734671 eV

  ML energy  without entropy=     -320.75734671  ML energy(sigma->0) =     -320.75734671

      MLFF:  cpu time      0.0100: real time      0.0142
     LOOP+:  cpu time      0.0100: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.40689321 E(eV): -.32075735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1319  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01275   -13.77293   -14.71541     0.29879    -1.15254    -0.54090
  in kB     -27.90398   -27.42642   -29.30322     0.59498    -2.29509    -1.07710
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -27.904     -27.426     -29.303       0.595      -2.295      -1.077
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09357      0.25431      6.51148        -0.021808     -0.009700     -0.010921
      0.42512     -3.99028      4.78755         0.060748      0.034925      0.007880
      1.50170     -3.11572      4.71775         0.154105     -0.084271      0.011052
      1.23922     -2.00015      4.76898         0.065595     -0.010330     -0.001936
     -1.95173      3.55700      8.65208         0.034606     -0.040788      0.004518
      2.14760     -3.30477      5.59264         0.029406     -0.039989      0.005042
     -5.04857     -1.68950      9.73654        -0.007483     -0.008141      0.002505
     -4.23286     -3.35278      7.84103        -0.012123      0.002948     -0.005227
     -3.35801     -0.84514      7.87228        -0.009839      0.002421      0.003055
     -1.78348      0.14279      9.79092        -0.011032      0.010771     -0.002674
     -1.76768      1.36950      2.45153        -0.019634     -0.001701      0.016623
     -1.74266      1.14681      7.35628        -0.004058     -0.003497     -0.010423
     -0.92882      1.81220      4.90157         0.021329      0.000392     -0.001814
     -0.81821      3.51856      6.93381        -0.000827     -0.003757      0.004400
     -0.75239     -1.32575      7.79000        -0.006533      0.001045      0.008272
     -0.53340     -1.03489     11.88084        -0.007091      0.004480     -0.008552
     -0.44987     -4.72523      4.77670        -0.019357      0.163620      0.006465
      0.69968     -3.49874      7.69075        -0.013755     -0.003302      0.009157
      0.83186      5.57633      6.67323        -0.003021     -0.006768     -0.006771
      0.78824      1.15481      2.91848        -0.000531      0.012489     -0.020707
      0.89768     -1.84386      9.81270         0.005952      0.005382     -0.002222
      0.88234      1.45915      6.86530         0.000163      0.000299      0.018413
      1.45383     -4.94323      9.80563         0.018830      0.001620      0.001589
      1.91467     -1.18555      7.46569        -0.004076     -0.002496     -0.003001
      1.77820     -0.36436      4.86633        -0.040958     -0.017753     -0.007730
     -2.09514      1.07710     12.20961        -0.023528      0.000381     -0.005108
     -5.86830     -1.31131      7.24344        -0.012297      0.000821      0.005150
     -1.76689      5.90597      7.25112         0.003133      0.004585      0.001797
      3.37725      1.18370      3.34791        -0.009955     -0.005969      0.052234
      3.67582      0.90600      6.64015        -0.009570     -0.005238     -0.040049
      4.53081      3.40788      6.96673        -0.014347     -0.001515     -0.010069
     -4.62763     -1.81134      8.16803        -0.017434      0.002946      0.002209
     -1.88877     -0.24004      8.19879        -0.015736      0.002978     -0.002955
     -1.88161     -0.30001     11.36253        -0.017902      0.002862     -0.007513
     -0.68600      5.05143      6.40197        -0.009792     -0.003667      0.002175
     -0.58550      1.94457      6.49306         0.005306     -0.006339     -0.002077
     -0.54825      1.96797      3.32665        -0.007607      0.005158     -0.012459
      0.72270     -1.93110      8.20320        -0.008666     -0.000514     -0.002608
      0.75448     -1.92813     11.41860        -0.012548      0.000734     -0.007258
      0.85947     -5.00421      8.30281        -0.017288     -0.002750      0.020417
      2.04481      0.25876      3.40078        -0.030112      0.000994     -0.000806
      4.90939      1.88178      6.47307        -0.010265     -0.003365     -0.010073
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75783530 eV

  ML energy  without entropy=     -320.75783530  ML energy(sigma->0) =     -320.75783530

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.40903081 E(eV): -.32075784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1320  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01443   -13.77609   -14.71499     0.29789    -1.15152    -0.54128
  in kB     -27.90735   -27.43273   -29.30238     0.59320    -2.29305    -1.07786
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -27.907     -27.433     -29.302       0.593      -2.293      -1.078
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09353      0.25429      6.51146        -0.021703     -0.009761     -0.010975
      0.42539     -3.99012      4.78759         0.060852      0.034834      0.007919
      1.50241     -3.11610      4.71780         0.153816     -0.083952      0.011245
      1.24043     -2.00034      4.76894         0.065312     -0.010344     -0.001821
     -1.95110      3.55625      8.65216         0.034527     -0.040512      0.004535
      2.14815     -3.30551      5.59273         0.029398     -0.039860      0.005036
     -5.04860     -1.68952      9.73655        -0.007502     -0.008162      0.002485
     -4.23290     -3.35277      7.84101        -0.012123      0.002933     -0.005269
     -3.35804     -0.84513      7.87229        -0.009851      0.002418      0.003063
     -1.78352      0.14282      9.79091        -0.011033      0.010785     -0.002680
     -1.76775      1.36950      2.45158        -0.019616     -0.001691      0.016591
     -1.74267      1.14680      7.35624        -0.004079     -0.003503     -0.010437
     -0.92874      1.81220      4.90157         0.021279      0.000399     -0.001826
     -0.81822      3.51855      6.93383        -0.000750     -0.003765      0.004350
     -0.75241     -1.32575      7.79003        -0.006546      0.001037      0.008274
     -0.53343     -1.03487     11.88081        -0.007106      0.004484     -0.008557
     -0.44994     -4.72466      4.77673        -0.019114      0.163508      0.006400
      0.69963     -3.49875      7.69079        -0.013755     -0.003294      0.009154
      0.83185      5.57631      6.67321        -0.003032     -0.006741     -0.006788
      0.78824      1.15486      2.91841        -0.000546      0.012387     -0.020590
      0.89770     -1.84384      9.81269         0.005940      0.005379     -0.002214
      0.88234      1.45915      6.86536         0.000126      0.000215      0.018356
      1.45389     -4.94323      9.80564         0.018798      0.001608      0.001576
      1.91466     -1.18556      7.46568        -0.004080     -0.002510     -0.002987
      1.77806     -0.36442      4.86630        -0.040601     -0.017819     -0.007696
     -2.09523      1.07710     12.20959        -0.023518      0.000396     -0.005118
     -5.86835     -1.31131      7.24346        -0.012312      0.000822      0.005154
     -1.76688      5.90598      7.25112         0.003107      0.004542      0.001769
      3.37722      1.18368      3.34809        -0.009957     -0.005946      0.052086
      3.67579      0.90598      6.64001        -0.009545     -0.005231     -0.039971
      4.53076      3.40787      6.96670        -0.014351     -0.001515     -0.010072
     -4.62766     -1.81134      8.16804        -0.017449      0.002920      0.002185
     -1.88880     -0.24004      8.19879        -0.015750      0.002979     -0.002961
     -1.88164     -0.30001     11.36252        -0.017917      0.002888     -0.007526
     -0.68601      5.05143      6.40198        -0.009777     -0.003687      0.002130
     -0.58548      1.94456      6.49306         0.005294     -0.006362     -0.002099
     -0.54827      1.96798      3.32663        -0.007597      0.005130     -0.012457
      0.72269     -1.93110      8.20319        -0.008681     -0.000512     -0.002583
      0.75445     -1.92813     11.41858        -0.012576      0.000737     -0.007247
      0.85944     -5.00421      8.30285        -0.017309     -0.002753      0.020384
      2.04475      0.25876      3.40078        -0.030007      0.000879     -0.000743
      4.90937      1.88178      6.47305        -0.010266     -0.003360     -0.010077
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75832359 eV

  ML energy  without entropy=     -320.75832359  ML energy(sigma->0) =     -320.75832359

      MLFF:  cpu time      0.0098: real time      0.0204
     LOOP+:  cpu time      0.0098: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.41117054 E(eV): -.32075832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1321  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01608   -13.77924   -14.71447     0.29698    -1.15044    -0.54172
  in kB     -27.91063   -27.43899   -29.30135     0.59138    -2.29090    -1.07873
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -27.910     -27.439     -29.301       0.591      -2.291      -1.079
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09348      0.25427      6.51144        -0.021599     -0.009821     -0.011027
      0.42567     -3.98996      4.78762         0.060956      0.034743      0.007959
      1.50312     -3.11649      4.71785         0.153524     -0.083632      0.011436
      1.24164     -2.00053      4.76890         0.065029     -0.010356     -0.001705
     -1.95046      3.55549      8.65225         0.034449     -0.040236      0.004552
      2.14869     -3.30624      5.59282         0.029375     -0.039717      0.005054
     -5.04863     -1.68955      9.73655        -0.007522     -0.008182      0.002465
     -4.23295     -3.35276      7.84099        -0.012122      0.002919     -0.005311
     -3.35807     -0.84512      7.87230        -0.009864      0.002415      0.003072
     -1.78355      0.14286      9.79090        -0.011035      0.010798     -0.002687
     -1.76782      1.36949      2.45164        -0.019598     -0.001681      0.016557
     -1.74268      1.14678      7.35621        -0.004100     -0.003510     -0.010450
     -0.92867      1.81220      4.90156         0.021229      0.000407     -0.001839
     -0.81822      3.51853      6.93384        -0.000673     -0.003774      0.004301
     -0.75244     -1.32575      7.79006        -0.006559      0.001029      0.008277
     -0.53345     -1.03486     11.88078        -0.007121      0.004488     -0.008561
     -0.45001     -4.72410      4.77675        -0.018870      0.163393      0.006335
      0.69958     -3.49877      7.69082        -0.013755     -0.003287      0.009151
      0.83184      5.57629      6.67318        -0.003042     -0.006713     -0.006804
      0.78823      1.15490      2.91833        -0.000561      0.012285     -0.020472
      0.89772     -1.84382      9.81268         0.005928      0.005375     -0.002205
      0.88234      1.45915      6.86543         0.000106      0.000117      0.018277
      1.45396     -4.94322      9.80564         0.018766      0.001597      0.001563
      1.91464     -1.18557      7.46567        -0.004083     -0.002524     -0.002974
      1.77791     -0.36448      4.86628        -0.040244     -0.017883     -0.007662
     -2.09531      1.07710     12.20957        -0.023508      0.000411     -0.005128
     -5.86839     -1.31130      7.24347        -0.012328      0.000823      0.005158
     -1.76687      5.90600      7.25113         0.003082      0.004498      0.001740
      3.37718      1.18366      3.34827        -0.009960     -0.005923      0.051936
      3.67576      0.90596      6.63987        -0.009520     -0.005224     -0.039893
      4.53071      3.40786      6.96666        -0.014355     -0.001514     -0.010076
     -4.62770     -1.81133      8.16804        -0.017464      0.002893      0.002161
     -1.88883     -0.24003      8.19878        -0.015764      0.002979     -0.002967
     -1.88168     -0.30000     11.36250        -0.017931      0.002915     -0.007538
     -0.68603      5.05142      6.40198        -0.009762     -0.003707      0.002084
     -0.58547      1.94454      6.49306         0.005281     -0.006384     -0.002122
     -0.54828      1.96799      3.32660        -0.007586      0.005102     -0.012454
      0.72267     -1.93110      8.20319        -0.008695     -0.000510     -0.002559
      0.75443     -1.92813     11.41857        -0.012604      0.000741     -0.007235
      0.85941     -5.00422      8.30289        -0.017330     -0.002756      0.020350
      2.04469      0.25877      3.40077        -0.029901      0.000763     -0.000681
      4.90935      1.88177      6.47303        -0.010265     -0.003355     -0.010080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75881160 eV

  ML energy  without entropy=     -320.75881160  ML energy(sigma->0) =     -320.75881160

      MLFF:  cpu time      0.0103: real time      0.0129
     LOOP+:  cpu time      0.0103: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.41331256 E(eV): -.32075881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1322  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01774   -13.78238   -14.71394     0.29607    -1.14936    -0.54215
  in kB     -27.91392   -27.44525   -29.30030     0.58958    -2.28876    -1.07960
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -27.914     -27.445     -29.300       0.590      -2.289      -1.080
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09344      0.25425      6.51141        -0.021494     -0.009881     -0.011078
      0.42596     -3.98980      4.78766         0.061057      0.034651      0.007999
      1.50383     -3.11688      4.71790         0.153230     -0.083310      0.011627
      1.24285     -2.00072      4.76887         0.064746     -0.010368     -0.001590
     -1.94982      3.55474      8.65233         0.034370     -0.039960      0.004568
      2.14924     -3.30698      5.59292         0.029352     -0.039574      0.005071
     -5.04865     -1.68958      9.73656        -0.007541     -0.008203      0.002445
     -4.23299     -3.35275      7.84097        -0.012122      0.002904     -0.005353
     -3.35811     -0.84511      7.87231        -0.009876      0.002411      0.003080
     -1.78359      0.14290      9.79089        -0.011036      0.010811     -0.002694
     -1.76788      1.36949      2.45170        -0.019579     -0.001672      0.016524
     -1.74270      1.14677      7.35617        -0.004120     -0.003516     -0.010464
     -0.92859      1.81220      4.90156         0.021179      0.000415     -0.001851
     -0.81822      3.51852      6.93386        -0.000597     -0.003782      0.004251
     -0.75246     -1.32574      7.79009        -0.006572      0.001021      0.008280
     -0.53348     -1.03484     11.88075        -0.007137      0.004492     -0.008566
     -0.45007     -4.72353      4.77677        -0.018625      0.163273      0.006270
      0.69954     -3.49878      7.69085        -0.013756     -0.003279      0.009149
      0.83183      5.57626      6.67316        -0.003053     -0.006684     -0.006821
      0.78823      1.15494      2.91826        -0.000577      0.012182     -0.020354
      0.89774     -1.84380      9.81267         0.005915      0.005371     -0.002196
      0.88234      1.45915      6.86549         0.000085      0.000019      0.018200
      1.45402     -4.94322      9.80565         0.018733      0.001585      0.001550
      1.91463     -1.18558      7.46566        -0.004087     -0.002538     -0.002961
      1.77777     -0.36454      4.86625        -0.039887     -0.017946     -0.007627
     -2.09539      1.07710     12.20955        -0.023497      0.000426     -0.005137
     -5.86843     -1.31130      7.24349        -0.012344      0.000823      0.005162
     -1.76686      5.90601      7.25114         0.003056      0.004454      0.001712
      3.37715      1.18364      3.34845        -0.009962     -0.005901      0.051785
      3.67572      0.90595      6.63973        -0.009494     -0.005217     -0.039813
      4.53066      3.40786      6.96663        -0.014359     -0.001513     -0.010080
     -4.62773     -1.81132      8.16805        -0.017479      0.002866      0.002137
     -1.88886     -0.24003      8.19877        -0.015778      0.002980     -0.002973
     -1.88171     -0.30000     11.36249        -0.017945      0.002941     -0.007550
     -0.68605      5.05141      6.40199        -0.009747     -0.003727      0.002038
     -0.58546      1.94453      6.49305         0.005268     -0.006407     -0.002144
     -0.54830      1.96800      3.32658        -0.007576      0.005074     -0.012451
      0.72265     -1.93110      8.20318        -0.008710     -0.000508     -0.002534
      0.75440     -1.92812     11.41855        -0.012632      0.000745     -0.007224
      0.85937     -5.00422      8.30293        -0.017351     -0.002759      0.020316
      2.04463      0.25877      3.40077        -0.029794      0.000648     -0.000620
      4.90933      1.88176      6.47301        -0.010265     -0.003350     -0.010082
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75929929 eV

  ML energy  without entropy=     -320.75929929  ML energy(sigma->0) =     -320.75929929

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.41545681 E(eV): -.32075930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1323  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01939   -13.78553   -14.71341     0.29519    -1.14828    -0.54259
  in kB     -27.91721   -27.45152   -29.29923     0.58781    -2.28660    -1.08047
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -27.917     -27.451     -29.299       0.588      -2.287      -1.080
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09339      0.25423      6.51139        -0.021389     -0.009940     -0.011127
      0.42624     -3.98963      4.78770         0.061158      0.034560      0.008039
      1.50455     -3.11727      4.71795         0.152934     -0.082986      0.011817
      1.24407     -2.00091      4.76884         0.064463     -0.010378     -0.001475
     -1.94917      3.55399      8.65242         0.034290     -0.039684      0.004583
      2.14978     -3.30772      5.59301         0.029328     -0.039432      0.005086
     -5.04868     -1.68961      9.73657        -0.007561     -0.008224      0.002424
     -4.23303     -3.35274      7.84096        -0.012121      0.002889     -0.005395
     -3.35814     -0.84510      7.87232        -0.009888      0.002408      0.003088
     -1.78363      0.14294      9.79088        -0.011037      0.010824     -0.002701
     -1.76795      1.36948      2.45176        -0.019559     -0.001662      0.016490
     -1.74271      1.14676      7.35613        -0.004141     -0.003523     -0.010477
     -0.92852      1.81221      4.90155         0.021128      0.000422     -0.001864
     -0.81822      3.51851      6.93387        -0.000520     -0.003790      0.004202
     -0.75248     -1.32574      7.79011        -0.006585      0.001014      0.008282
     -0.53350     -1.03483     11.88072        -0.007152      0.004497     -0.008571
     -0.45014     -4.72296      4.77679        -0.018378      0.163150      0.006204
      0.69949     -3.49879      7.69088        -0.013756     -0.003271      0.009146
      0.83182      5.57624      6.67314        -0.003064     -0.006656     -0.006837
      0.78823      1.15499      2.91819        -0.000593      0.012078     -0.020235
      0.89776     -1.84378      9.81267         0.005903      0.005368     -0.002188
      0.88234      1.45915      6.86556         0.000064     -0.000078      0.018123
      1.45409     -4.94321      9.80565         0.018699      0.001573      0.001537
      1.91462     -1.18559      7.46565        -0.004091     -0.002553     -0.002948
      1.77763     -0.36461      4.86622        -0.039531     -0.018008     -0.007592
     -2.09547      1.07710     12.20953        -0.023485      0.000441     -0.005147
     -5.86847     -1.31130      7.24351        -0.012360      0.000823      0.005166
     -1.76685      5.90603      7.25114         0.003031      0.004409      0.001684
      3.37711      1.18362      3.34863        -0.009964     -0.005878      0.051634
      3.67569      0.90593      6.63959        -0.009468     -0.005210     -0.039732
      4.53061      3.40785      6.96659        -0.014363     -0.001512     -0.010084
     -4.62777     -1.81132      8.16805        -0.017494      0.002839      0.002112
     -1.88889     -0.24002      8.19877        -0.015792      0.002981     -0.002979
     -1.88175     -0.29999     11.36247        -0.017958      0.002968     -0.007563
     -0.68607      5.05141      6.40199        -0.009732     -0.003747      0.001992
     -0.58545      1.94452      6.49305         0.005254     -0.006430     -0.002166
     -0.54831      1.96801      3.32655        -0.007565      0.005046     -0.012448
      0.72263     -1.93110      8.20318        -0.008724     -0.000505     -0.002509
      0.75438     -1.92812     11.41854        -0.012660      0.000749     -0.007212
      0.85934     -5.00423      8.30298        -0.017371     -0.002761      0.020280
      2.04457      0.25877      3.40077        -0.029687      0.000532     -0.000558
      4.90931      1.88176      6.47299        -0.010265     -0.003344     -0.010085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.75978670 eV

  ML energy  without entropy=     -320.75978670  ML energy(sigma->0) =     -320.75978670

      MLFF:  cpu time      0.0097: real time      0.0180
     LOOP+:  cpu time      0.0097: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.41760336 E(eV): -.32075979E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1324  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02106   -13.78868   -14.71287     0.29432    -1.14719    -0.54302
  in kB     -27.92053   -27.45779   -29.29816     0.58608    -2.28443    -1.08133
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -27.920     -27.458     -29.298       0.586      -2.284      -1.081
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09335      0.25421      6.51137        -0.021283     -0.009998     -0.011176
      0.42653     -3.98947      4.78773         0.061256      0.034469      0.008080
      1.50526     -3.11766      4.71801         0.152635     -0.082660      0.012008
      1.24528     -2.00111      4.76881         0.064181     -0.010388     -0.001361
     -1.94853      3.55324      8.65250         0.034211     -0.039408      0.004599
      2.15033     -3.30846      5.59311         0.029305     -0.039289      0.005100
     -5.04870     -1.68964      9.73658        -0.007580     -0.008244      0.002404
     -4.23307     -3.35273      7.84094        -0.012120      0.002874     -0.005437
     -3.35818     -0.84509      7.87233        -0.009900      0.002404      0.003096
     -1.78367      0.14298      9.79087        -0.011038      0.010837     -0.002708
     -1.76802      1.36947      2.45182        -0.019539     -0.001652      0.016455
     -1.74273      1.14675      7.35610        -0.004162     -0.003529     -0.010491
     -0.92844      1.81221      4.90154         0.021076      0.000430     -0.001876
     -0.81823      3.51849      6.93389        -0.000443     -0.003798      0.004153
     -0.75251     -1.32574      7.79014        -0.006598      0.001006      0.008285
     -0.53353     -1.03481     11.88069        -0.007167      0.004501     -0.008575
     -0.45021     -4.72238      4.77682        -0.018129      0.163022      0.006139
      0.69944     -3.49880      7.69091        -0.013756     -0.003263      0.009143
      0.83181      5.57622      6.67311        -0.003075     -0.006627     -0.006854
      0.78823      1.15503      2.91812        -0.000609      0.011974     -0.020116
      0.89778     -1.84377      9.81266         0.005890      0.005365     -0.002179
      0.88234      1.45915      6.86562         0.000042     -0.000174      0.018048
      1.45416     -4.94321      9.80566         0.018665      0.001561      0.001525
      1.91460     -1.18560      7.46564        -0.004095     -0.002567     -0.002935
      1.77749     -0.36467      4.86619        -0.039176     -0.018069     -0.007556
     -2.09555      1.07710     12.20952        -0.023473      0.000456     -0.005156
     -5.86852     -1.31130      7.24353        -0.012375      0.000824      0.005170
     -1.76684      5.90604      7.25115         0.003006      0.004364      0.001656
      3.37708      1.18360      3.34881        -0.009966     -0.005856      0.051480
      3.67566      0.90591      6.63945        -0.009441     -0.005203     -0.039650
      4.53056      3.40785      6.96656        -0.014367     -0.001511     -0.010087
     -4.62780     -1.81131      8.16805        -0.017509      0.002812      0.002087
     -1.88892     -0.24001      8.19876        -0.015806      0.002982     -0.002985
     -1.88179     -0.29998     11.36246        -0.017971      0.002995     -0.007575
     -0.68609      5.05140      6.40199        -0.009717     -0.003768      0.001946
     -0.58544      1.94451      6.49304         0.005241     -0.006452     -0.002188
     -0.54833      1.96802      3.32653        -0.007555      0.005017     -0.012444
      0.72262     -1.93110      8.20317        -0.008739     -0.000503     -0.002484
      0.75435     -1.92812     11.41853        -0.012687      0.000753     -0.007201
      0.85930     -5.00424      8.30302        -0.017390     -0.002764      0.020245
      2.04451      0.25877      3.40077        -0.029579      0.000417     -0.000497
      4.90929      1.88175      6.47297        -0.010264     -0.003338     -0.010087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76027376 eV

  ML energy  without entropy=     -320.76027376  ML energy(sigma->0) =     -320.76027376

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.41975203 E(eV): -.32076027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1325  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02273   -13.79183   -14.71232     0.29346    -1.14610    -0.54345
  in kB     -27.92387   -27.46407   -29.29706     0.58437    -2.28225    -1.08219
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -27.924     -27.464     -29.297       0.584      -2.282      -1.082
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09331      0.25419      6.51134        -0.021177     -0.010056     -0.011223
      0.42681     -3.98931      4.78777         0.061354      0.034379      0.008121
      1.50598     -3.11805      4.71806         0.152334     -0.082333      0.012198
      1.24649     -2.00130      4.76878         0.063898     -0.010397     -0.001246
     -1.94789      3.55250      8.65259         0.034131     -0.039132      0.004615
      2.15088     -3.30921      5.59320         0.029282     -0.039146      0.005112
     -5.04873     -1.68967      9.73659        -0.007600     -0.008264      0.002383
     -4.23312     -3.35272      7.84092        -0.012118      0.002858     -0.005479
     -3.35821     -0.84509      7.87234        -0.009912      0.002401      0.003104
     -1.78371      0.14301      9.79086        -0.011040      0.010850     -0.002716
     -1.76809      1.36947      2.45187        -0.019519     -0.001642      0.016420
     -1.74274      1.14673      7.35606        -0.004183     -0.003536     -0.010504
     -0.92837      1.81221      4.90154         0.021024      0.000437     -0.001888
     -0.81823      3.51848      6.93390        -0.000367     -0.003806      0.004104
     -0.75253     -1.32573      7.79017        -0.006611      0.000998      0.008287
     -0.53355     -1.03480     11.88066        -0.007183      0.004505     -0.008579
     -0.45027     -4.72181      4.77684        -0.017879      0.162891      0.006073
      0.69939     -3.49881      7.69095        -0.013756     -0.003256      0.009140
      0.83180      5.57619      6.67309        -0.003085     -0.006598     -0.006870
      0.78823      1.15507      2.91805        -0.000625      0.011869     -0.019996
      0.89780     -1.84375      9.81265         0.005877      0.005361     -0.002170
      0.88234      1.45915      6.86568         0.000018     -0.000271      0.017973
      1.45422     -4.94320      9.80566         0.018631      0.001549      0.001512
      1.91459     -1.18561      7.46563        -0.004098     -0.002582     -0.002922
      1.77735     -0.36473      4.86617        -0.038820     -0.018128     -0.007520
     -2.09564      1.07711     12.20950        -0.023460      0.000471     -0.005166
     -5.86856     -1.31129      7.24355        -0.012390      0.000824      0.005173
     -1.76683      5.90606      7.25115         0.002981      0.004319      0.001628
      3.37704      1.18358      3.34900        -0.009968     -0.005833      0.051326
      3.67562      0.90589      6.63931        -0.009415     -0.005196     -0.039567
      4.53051      3.40784      6.96652        -0.014371     -0.001510     -0.010091
     -4.62784     -1.81131      8.16806        -0.017523      0.002784      0.002063
     -1.88895     -0.24001      8.19876        -0.015820      0.002983     -0.002991
     -1.88182     -0.29998     11.36244        -0.017984      0.003022     -0.007588
     -0.68611      5.05139      6.40200        -0.009702     -0.003788      0.001900
     -0.58543      1.94449      6.49304         0.005226     -0.006475     -0.002211
     -0.54834      1.96803      3.32650        -0.007544      0.004987     -0.012440
      0.72260     -1.93110      8.20317        -0.008753     -0.000501     -0.002459
      0.75433     -1.92812     11.41851        -0.012715      0.000757     -0.007189
      0.85927     -5.00424      8.30306        -0.017409     -0.002767      0.020208
      2.04445      0.25877      3.40077        -0.029470      0.000301     -0.000437
      4.90927      1.88174      6.47295        -0.010263     -0.003332     -0.010089
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76076052 eV

  ML energy  without entropy=     -320.76076052  ML energy(sigma->0) =     -320.76076052

      MLFF:  cpu time      0.0134: real time      0.0159
     LOOP+:  cpu time      0.0134: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.42190306 E(eV): -.32076076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1326  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02441   -13.79498   -14.71176     0.29262    -1.14500    -0.54388
  in kB     -27.92721   -27.47035   -29.29595     0.58270    -2.28007    -1.08305
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -27.927     -27.470     -29.296       0.583      -2.280      -1.083
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09326      0.25417      6.51132        -0.021070     -0.010113     -0.011269
      0.42710     -3.98915      4.78781         0.061450      0.034288      0.008163
      1.50670     -3.11844      4.71812         0.152031     -0.082003      0.012388
      1.24770     -2.00150      4.76875         0.063616     -0.010405     -0.001133
     -1.94724      3.55175      8.65268         0.034050     -0.038855      0.004630
      2.15144     -3.30995      5.59330         0.029260     -0.039003      0.005123
     -5.04876     -1.68970      9.73660        -0.007620     -0.008284      0.002363
     -4.23316     -3.35271      7.84090        -0.012116      0.002843     -0.005520
     -3.35825     -0.84508      7.87235        -0.009924      0.002397      0.003112
     -1.78375      0.14305      9.79085        -0.011041      0.010862     -0.002723
     -1.76816      1.36946      2.45193        -0.019498     -0.001631      0.016384
     -1.74276      1.14672      7.35602        -0.004204     -0.003542     -0.010517
     -0.92830      1.81221      4.90153         0.020972      0.000444     -0.001900
     -0.81823      3.51847      6.93392        -0.000291     -0.003814      0.004055
     -0.75255     -1.32573      7.79020        -0.006624      0.000991      0.008289
     -0.53358     -1.03478     11.88063        -0.007198      0.004509     -0.008584
     -0.45034     -4.72123      4.77686        -0.017627      0.162756      0.006008
      0.69934     -3.49882      7.69098        -0.013756     -0.003248      0.009137
      0.83179      5.57617      6.67306        -0.003096     -0.006568     -0.006887
      0.78822      1.15511      2.91798        -0.000641      0.011764     -0.019875
      0.89783     -1.84373      9.81264         0.005864      0.005358     -0.002161
      0.88234      1.45915      6.86575        -0.000006     -0.000366      0.017899
      1.45429     -4.94320      9.80567         0.018595      0.001537      0.001499
      1.91457     -1.18561      7.46562        -0.004102     -0.002597     -0.002910
      1.77721     -0.36480      4.86614        -0.038466     -0.018187     -0.007484
     -2.09572      1.07711     12.20948        -0.023447      0.000486     -0.005175
     -5.86861     -1.31129      7.24357        -0.012404      0.000824      0.005177
     -1.76682      5.90608      7.25116         0.002955      0.004273      0.001601
      3.37701      1.18356      3.34918        -0.009969     -0.005811      0.051170
      3.67559      0.90587      6.63917        -0.009388     -0.005189     -0.039483
      4.53046      3.40784      6.96649        -0.014374     -0.001508     -0.010094
     -4.62787     -1.81130      8.16806        -0.017537      0.002756      0.002038
     -1.88899     -0.24000      8.19875        -0.015833      0.002983     -0.002998
     -1.88186     -0.29997     11.36243        -0.017997      0.003049     -0.007601
     -0.68613      5.05138      6.40200        -0.009687     -0.003808      0.001853
     -0.58542      1.94448      6.49303         0.005212     -0.006498     -0.002232
     -0.54836      1.96804      3.32648        -0.007533      0.004958     -0.012435
      0.72258     -1.93110      8.20316        -0.008768     -0.000499     -0.002434
      0.75430     -1.92812     11.41850        -0.012743      0.000762     -0.007177
      0.85923     -5.00425      8.30310        -0.017428     -0.002769      0.020171
      2.04439      0.25877      3.40077        -0.029360      0.000185     -0.000376
      4.90925      1.88174      6.47293        -0.010261     -0.003326     -0.010090
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76124694 eV

  ML energy  without entropy=     -320.76124694  ML energy(sigma->0) =     -320.76124694

      MLFF:  cpu time      0.0104: real time      0.0199
     LOOP+:  cpu time      0.0104: real time      0.0199

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.42405627 E(eV): -.32076125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1327  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02613   -13.79816   -14.71120     0.29182    -1.14389    -0.54433
  in kB     -27.93063   -27.47668   -29.29484     0.58111    -2.27785    -1.08393
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -27.930     -27.477     -29.295       0.581      -2.278      -1.084
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09322      0.25415      6.51130        -0.020957     -0.010175     -0.011311
      0.42739     -3.98898      4.78785         0.061544      0.034198      0.008204
      1.50742     -3.11883      4.71818         0.151725     -0.081672      0.012578
      1.24891     -2.00169      4.76873         0.063333     -0.010412     -0.001019
     -1.94659      3.55101      8.65276         0.033969     -0.038579      0.004646
      2.15199     -3.31069      5.59340         0.029237     -0.038861      0.005133
     -5.04879     -1.68972      9.73661        -0.007639     -0.008304      0.002342
     -4.23320     -3.35270      7.84088        -0.012113      0.002827     -0.005562
     -3.35828     -0.84507      7.87236        -0.009935      0.002393      0.003120
     -1.78379      0.14309      9.79084        -0.011041      0.010875     -0.002730
     -1.76823      1.36946      2.45199        -0.019476     -0.001621      0.016348
     -1.74277      1.14671      7.35599        -0.004225     -0.003549     -0.010530
     -0.92822      1.81221      4.90152         0.020919      0.000451     -0.001912
     -0.81823      3.51845      6.93393        -0.000214     -0.003821      0.004006
     -0.75258     -1.32572      7.79023        -0.006636      0.000983      0.008291
     -0.53360     -1.03476     11.88060        -0.007213      0.004513     -0.008588
     -0.45040     -4.72065      4.77688        -0.017378      0.162622      0.005939
      0.69929     -3.49883      7.69101        -0.013755     -0.003239      0.009134
      0.83178      5.57615      6.67304        -0.003107     -0.006539     -0.006903
      0.78822      1.15516      2.91791        -0.000657      0.011657     -0.019754
      0.89785     -1.84371      9.81263         0.005851      0.005355     -0.002152
      0.88234      1.45915      6.86581        -0.000031     -0.000461      0.017827
      1.45435     -4.94319      9.80568         0.018559      0.001524      0.001486
      1.91456     -1.18562      7.46561        -0.004106     -0.002612     -0.002897
      1.77708     -0.36486      4.86611        -0.038112     -0.018244     -0.007447
     -2.09580      1.07711     12.20946        -0.023433      0.000502     -0.005185
     -5.86865     -1.31129      7.24358        -0.012419      0.000823      0.005180
     -1.76681      5.90609      7.25117         0.002930      0.004227      0.001574
      3.37697      1.18354      3.34936        -0.009971     -0.005788      0.051013
      3.67555      0.90585      6.63903        -0.009360     -0.005182     -0.039398
      4.53041      3.40783      6.96645        -0.014378     -0.001507     -0.010097
     -4.62791     -1.81130      8.16807        -0.017550      0.002728      0.002012
     -1.88902     -0.24000      8.19874        -0.015846      0.002984     -0.003004
     -1.88189     -0.29997     11.36241        -0.018009      0.003076     -0.007614
     -0.68615      5.05138      6.40201        -0.009671     -0.003829      0.001806
     -0.58541      1.94447      6.49303         0.005197     -0.006521     -0.002254
     -0.54837      1.96805      3.32645        -0.007521      0.004927     -0.012430
      0.72256     -1.93111      8.20316        -0.008782     -0.000496     -0.002408
      0.75428     -1.92812     11.41848        -0.012771      0.000766     -0.007165
      0.85920     -5.00425      8.30314        -0.017446     -0.002771      0.020134
      2.04433      0.25877      3.40077        -0.029249      0.000070     -0.000317
      4.90923      1.88173      6.47291        -0.010259     -0.003319     -0.010092
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76173305 eV

  ML energy  without entropy=     -320.76173305  ML energy(sigma->0) =     -320.76173305

      MLFF:  cpu time      0.0098: real time      0.0221
     LOOP+:  cpu time      0.0098: real time      0.0221

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.42621188 E(eV): -.32076173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1328  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02782   -13.80132   -14.71062     0.29101    -1.14278    -0.54475
  in kB     -27.93400   -27.48296   -29.29369     0.57949    -2.27566    -1.08478
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -27.934     -27.483     -29.294       0.579      -2.276      -1.085
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09317      0.25413      6.51127        -0.020850     -0.010231     -0.011354
      0.42769     -3.98882      4.78789         0.061636      0.034108      0.008246
      1.50815     -3.11922      4.71824         0.151418     -0.081339      0.012766
      1.25013     -2.00189      4.76871         0.063051     -0.010417     -0.000906
     -1.94594      3.55027      8.65285         0.033888     -0.038302      0.004661
      2.15255     -3.31143      5.59349         0.029215     -0.038718      0.005143
     -5.04881     -1.68975      9.73661        -0.007659     -0.008324      0.002321
     -4.23325     -3.35269      7.84086        -0.012111      0.002811     -0.005603
     -3.35832     -0.84506      7.87237        -0.009947      0.002389      0.003127
     -1.78383      0.14313      9.79083        -0.011042      0.010888     -0.002738
     -1.76830      1.36945      2.45205        -0.019454     -0.001611      0.016312
     -1.74279      1.14670      7.35595        -0.004246     -0.003555     -0.010543
     -0.92815      1.81221      4.90152         0.020865      0.000458     -0.001924
     -0.81823      3.51844      6.93395        -0.000138     -0.003829      0.003957
     -0.75260     -1.32572      7.79026        -0.006649      0.000975      0.008292
     -0.53363     -1.03475     11.88057        -0.007228      0.004517     -0.008591
     -0.45046     -4.72007      4.77690        -0.017123      0.162479      0.005873
      0.69925     -3.49885      7.69104        -0.013755     -0.003231      0.009131
      0.83177      5.57612      6.67302        -0.003118     -0.006509     -0.006920
      0.78822      1.15520      2.91783        -0.000674      0.011550     -0.019633
      0.89787     -1.84369      9.81263         0.005838      0.005351     -0.002143
      0.88234      1.45915      6.86588        -0.000056     -0.000556      0.017755
      1.45442     -4.94318      9.80568         0.018522      0.001512      0.001473
      1.91454     -1.18563      7.46560        -0.004110     -0.002628     -0.002885
      1.77694     -0.36493      4.86609        -0.037758     -0.018299     -0.007410
     -2.09589      1.07711     12.20944        -0.023418      0.000517     -0.005194
     -5.86869     -1.31128      7.24360        -0.012433      0.000823      0.005183
     -1.76680      5.90611      7.25117         0.002905      0.004181      0.001546
      3.37694      1.18352      3.34954        -0.009972     -0.005766      0.050855
      3.67552      0.90583      6.63889        -0.009332     -0.005175     -0.039312
      4.53035      3.40783      6.96642        -0.014381     -0.001506     -0.010100
     -4.62794     -1.81129      8.16807        -0.017563      0.002699      0.001987
     -1.88905     -0.23999      8.19874        -0.015860      0.002985     -0.003011
     -1.88193     -0.29996     11.36239        -0.018021      0.003104     -0.007627
     -0.68617      5.05137      6.40201        -0.009656     -0.003849      0.001758
     -0.58540      1.94445      6.49303         0.005182     -0.006544     -0.002276
     -0.54839      1.96806      3.32643        -0.007510      0.004897     -0.012425
      0.72255     -1.93111      8.20315        -0.008797     -0.000494     -0.002383
      0.75425     -1.92812     11.41847        -0.012798      0.000770     -0.007153
      0.85916     -5.00426      8.30318        -0.017464     -0.002773      0.020095
      2.04427      0.25877      3.40077        -0.029138     -0.000046     -0.000257
      4.90921      1.88172      6.47289        -0.010257     -0.003312     -0.010093
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76221882 eV

  ML energy  without entropy=     -320.76221882  ML energy(sigma->0) =     -320.76221882

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.42836971 E(eV): -.32076222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1329  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02951   -13.80447   -14.71003     0.29021    -1.14167    -0.54518
  in kB     -27.93737   -27.48924   -29.29251     0.57790    -2.27345    -1.08563
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -27.937     -27.489     -29.292       0.578      -2.273      -1.086
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09313      0.25411      6.51125        -0.020742     -0.010286     -0.011396
      0.42798     -3.98866      4.78793         0.061727      0.034018      0.008288
      1.50887     -3.11961      4.71830         0.151107     -0.081004      0.012954
      1.25134     -2.00209      4.76869         0.062769     -0.010422     -0.000793
     -1.94529      3.54953      8.65294         0.033806     -0.038026      0.004676
      2.15311     -3.31218      5.59359         0.029192     -0.038574      0.005153
     -5.04884     -1.68978      9.73662        -0.007679     -0.008344      0.002300
     -4.23329     -3.35268      7.84084        -0.012107      0.002794     -0.005644
     -3.35835     -0.84505      7.87239        -0.009958      0.002384      0.003135
     -1.78387      0.14317      9.79082        -0.011043      0.010900     -0.002745
     -1.76837      1.36944      2.45211        -0.019432     -0.001600      0.016275
     -1.74280      1.14668      7.35591        -0.004267     -0.003562     -0.010556
     -0.92807      1.81221      4.90151         0.020811      0.000465     -0.001936
     -0.81823      3.51842      6.93396        -0.000063     -0.003837      0.003908
     -0.75262     -1.32572      7.79029        -0.006662      0.000968      0.008294
     -0.53366     -1.03473     11.88054        -0.007244      0.004521     -0.008595
     -0.45052     -4.71949      4.77692        -0.016866      0.162332      0.005808
      0.69920     -3.49886      7.69108        -0.013755     -0.003223      0.009127
      0.83175      5.57610      6.67299        -0.003130     -0.006478     -0.006936
      0.78822      1.15524      2.91776        -0.000691      0.011443     -0.019511
      0.89789     -1.84367      9.81262         0.005824      0.005348     -0.002134
      0.88234      1.45915      6.86594        -0.000081     -0.000651      0.017683
      1.45449     -4.94318      9.80569         0.018485      0.001499      0.001460
      1.91453     -1.18564      7.46559        -0.004113     -0.002644     -0.002873
      1.77680     -0.36499      4.86606        -0.037405     -0.018354     -0.007372
     -2.09597      1.07711     12.20942        -0.023403      0.000533     -0.005203
     -5.86874     -1.31128      7.24362        -0.012448      0.000823      0.005186
     -1.76679      5.90612      7.25118         0.002880      0.004134      0.001520
      3.37690      1.18350      3.34973        -0.009972     -0.005743      0.050695
      3.67549      0.90582      6.63875        -0.009304     -0.005168     -0.039225
      4.53030      3.40782      6.96638        -0.014385     -0.001504     -0.010103
     -4.62798     -1.81129      8.16807        -0.017576      0.002670      0.001961
     -1.88908     -0.23998      8.19873        -0.015873      0.002985     -0.003018
     -1.88197     -0.29995     11.36238        -0.018033      0.003132     -0.007640
     -0.68619      5.05136      6.40201        -0.009640     -0.003870      0.001710
     -0.58539      1.94444      6.49302         0.005167     -0.006567     -0.002298
     -0.54840      1.96807      3.32640        -0.007498      0.004866     -0.012420
      0.72253     -1.93111      8.20315        -0.008812     -0.000492     -0.002357
      0.75422     -1.92811     11.41845        -0.012826      0.000775     -0.007140
      0.85913     -5.00426      8.30322        -0.017482     -0.002775      0.020056
      2.04421      0.25877      3.40077        -0.029026     -0.000161     -0.000198
      4.90919      1.88172      6.47287        -0.010255     -0.003305     -0.010093
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76270428 eV

  ML energy  without entropy=     -320.76270428  ML energy(sigma->0) =     -320.76270428

      MLFF:  cpu time      0.0098: real time      0.0181
     LOOP+:  cpu time      0.0098: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.43052998 E(eV): -.32076270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1330  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03121   -13.80763   -14.70942     0.28942    -1.14056    -0.54561
  in kB     -27.94075   -27.49552   -29.29130     0.57633    -2.27123    -1.08649
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -27.941     -27.495     -29.291       0.576      -2.271      -1.086
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09308      0.25408      6.51122        -0.020633     -0.010341     -0.011437
      0.42828     -3.98849      4.78797         0.061817      0.033928      0.008331
      1.50960     -3.12000      4.71836         0.150795     -0.080667      0.013140
      1.25255     -2.00229      4.76867         0.062487     -0.010427     -0.000680
     -1.94464      3.54880      8.65303         0.033724     -0.037750      0.004691
      2.15367     -3.31292      5.59369         0.029168     -0.038429      0.005164
     -5.04887     -1.68981      9.73663        -0.007699     -0.008364      0.002279
     -4.23333     -3.35267      7.84082        -0.012104      0.002778     -0.005685
     -3.35839     -0.84504      7.87240        -0.009969      0.002380      0.003142
     -1.78391      0.14321      9.79081        -0.011044      0.010912     -0.002753
     -1.76844      1.36944      2.45217        -0.019409     -0.001589      0.016237
     -1.74282      1.14667      7.35587        -0.004288     -0.003568     -0.010569
     -0.92800      1.81222      4.90150         0.020756      0.000472     -0.001948
     -0.81823      3.51841      6.93397         0.000013     -0.003845      0.003860
     -0.75265     -1.32571      7.79032        -0.006674      0.000960      0.008296
     -0.53368     -1.03472     11.88051        -0.007259      0.004525     -0.008599
     -0.45059     -4.71890      4.77694        -0.016607      0.162182      0.005742
      0.69915     -3.49887      7.69111        -0.013755     -0.003215      0.009124
      0.83174      5.57608      6.67297        -0.003141     -0.006448     -0.006952
      0.78821      1.15528      2.91769        -0.000708      0.011335     -0.019389
      0.89791     -1.84365      9.81261         0.005811      0.005345     -0.002125
      0.88234      1.45914      6.86600        -0.000106     -0.000747      0.017609
      1.45455     -4.94317      9.80569         0.018447      0.001486      0.001446
      1.91451     -1.18565      7.46558        -0.004117     -0.002659     -0.002861
      1.77667     -0.36506      4.86603        -0.037053     -0.018407     -0.007334
     -2.09605      1.07711     12.20941        -0.023387      0.000548     -0.005212
     -5.86878     -1.31128      7.24364        -0.012462      0.000822      0.005189
     -1.76678      5.90614      7.25118         0.002855      0.004087      0.001493
      3.37686      1.18348      3.34991        -0.009973     -0.005721      0.050534
      3.67545      0.90580      6.63860        -0.009276     -0.005161     -0.039137
      4.53025      3.40782      6.96634        -0.014388     -0.001502     -0.010106
     -4.62802     -1.81128      8.16808        -0.017589      0.002641      0.001935
     -1.88911     -0.23998      8.19873        -0.015886      0.002986     -0.003024
     -1.88200     -0.29995     11.36236        -0.018045      0.003159     -0.007654
     -0.68621      5.05135      6.40202        -0.009624     -0.003890      0.001663
     -0.58538      1.94443      6.49302         0.005151     -0.006591     -0.002319
     -0.54842      1.96808      3.32638        -0.007486      0.004835     -0.012414
      0.72251     -1.93111      8.20314        -0.008827     -0.000489     -0.002331
      0.75420     -1.92811     11.41844        -0.012853      0.000780     -0.007128
      0.85909     -5.00427      8.30326        -0.017498     -0.002777      0.020017
      2.04415      0.25877      3.40077        -0.028913     -0.000276     -0.000140
      4.90916      1.88171      6.47285        -0.010253     -0.003298     -0.010094
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76318938 eV

  ML energy  without entropy=     -320.76318938  ML energy(sigma->0) =     -320.76318938

      MLFF:  cpu time      0.0098: real time      0.0241
     LOOP+:  cpu time      0.0098: real time      0.0241

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.43269249 E(eV): -.32076319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1331  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03293   -13.81085   -14.70884     0.28868    -1.13948    -0.54602
  in kB     -27.94417   -27.50193   -29.29013     0.57485    -2.26909    -1.08730
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -27.944     -27.502     -29.290       0.575      -2.269      -1.087
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09304      0.25406      6.51120        -0.020525     -0.010394     -0.011476
      0.42857     -3.98833      4.78801         0.061905      0.033839      0.008374
      1.51033     -3.12039      4.71842         0.150480     -0.080329      0.013326
      1.25376     -2.00249      4.76866         0.062206     -0.010430     -0.000568
     -1.94399      3.54806      8.65312         0.033641     -0.037474      0.004705
      2.15424     -3.31367      5.59379         0.029143     -0.038284      0.005176
     -5.04890     -1.68984      9.73664        -0.007718     -0.008383      0.002257
     -4.23338     -3.35266      7.84080        -0.012100      0.002761     -0.005726
     -3.35843     -0.84503      7.87241        -0.009980      0.002375      0.003149
     -1.78395      0.14325      9.79080        -0.011044      0.010925     -0.002760
     -1.76851      1.36943      2.45223        -0.019385     -0.001579      0.016199
     -1.74283      1.14666      7.35583        -0.004309     -0.003575     -0.010581
     -0.92792      1.81222      4.90150         0.020701      0.000479     -0.001960
     -0.81823      3.51840      6.93399         0.000089     -0.003852      0.003811
     -0.75267     -1.32571      7.79035        -0.006687      0.000953      0.008297
     -0.53371     -1.03470     11.88048        -0.007274      0.004529     -0.008602
     -0.45065     -4.71831      4.77697        -0.016347      0.162027      0.005676
      0.69910     -3.49888      7.69114        -0.013755     -0.003206      0.009121
      0.83173      5.57605      6.67294        -0.003152     -0.006417     -0.006969
      0.78821      1.15532      2.91762        -0.000720      0.011215     -0.019274
      0.89793     -1.84363      9.81260         0.005797      0.005342     -0.002116
      0.88234      1.45914      6.86607        -0.000129     -0.000844      0.017535
      1.45462     -4.94317      9.80570         0.018408      0.001473      0.001433
      1.91450     -1.18566      7.46557        -0.004121     -0.002675     -0.002850
      1.77653     -0.36512      4.86601        -0.036701     -0.018459     -0.007295
     -2.09614      1.07712     12.20939        -0.023371      0.000564     -0.005221
     -5.86883     -1.31128      7.24366        -0.012476      0.000821      0.005192
     -1.76676      5.90615      7.25119         0.002830      0.004040      0.001466
      3.37683      1.18346      3.35009        -0.009973     -0.005699      0.050372
      3.67542      0.90578      6.63846        -0.009247     -0.005153     -0.039048
      4.53020      3.40781      6.96631        -0.014391     -0.001501     -0.010109
     -4.62805     -1.81127      8.16808        -0.017601      0.002611      0.001909
     -1.88915     -0.23997      8.19872        -0.015898      0.002986     -0.003031
     -1.88204     -0.29994     11.36235        -0.018056      0.003187     -0.007667
     -0.68623      5.05134      6.40202        -0.009608     -0.003911      0.001614
     -0.58537      1.94441      6.49301         0.005135     -0.006614     -0.002341
     -0.54843      1.96809      3.32635        -0.007479      0.004815     -0.012399
      0.72249     -1.93111      8.20314        -0.008841     -0.000487     -0.002306
      0.75417     -1.92811     11.41842        -0.012881      0.000785     -0.007115
      0.85905     -5.00428      8.30330        -0.017515     -0.002779      0.019977
      2.04409      0.25877      3.40077        -0.028800     -0.000392     -0.000082
      4.90914      1.88170      6.47283        -0.010250     -0.003290     -0.010094
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76367416 eV

  ML energy  without entropy=     -320.76367416  ML energy(sigma->0) =     -320.76367416

      MLFF:  cpu time      0.0106: real time      0.0121
     LOOP+:  cpu time      0.0106: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.43485746 E(eV): -.32076367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1332  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03463   -13.81400   -14.70820     0.28792    -1.13835    -0.54645
  in kB     -27.94756   -27.50821   -29.28886     0.57334    -2.26684    -1.08817
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -27.947     -27.508     -29.289       0.573      -2.267      -1.088
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09299      0.25404      6.51118        -0.020416     -0.010448     -0.011514
      0.42887     -3.98817      4.78805         0.061992      0.033751      0.008417
      1.51106     -3.12078      4.71848         0.150163     -0.079989      0.013512
      1.25498     -2.00270      4.76864         0.061925     -0.010432     -0.000456
     -1.94333      3.54733      8.65321         0.033558     -0.037198      0.004720
      2.15480     -3.31441      5.59389         0.029117     -0.038137      0.005188
     -5.04892     -1.68988      9.73665        -0.007738     -0.008402      0.002236
     -4.23342     -3.35265      7.84078        -0.012096      0.002744     -0.005766
     -3.35846     -0.84503      7.87242        -0.009991      0.002370      0.003157
     -1.78399      0.14329      9.79079        -0.011045      0.010937     -0.002768
     -1.76858      1.36943      2.45228        -0.019361     -0.001568      0.016161
     -1.74285      1.14664      7.35580        -0.004330     -0.003581     -0.010594
     -0.92784      1.81222      4.90149         0.020646      0.000486     -0.001972
     -0.81823      3.51838      6.93400         0.000164     -0.003860      0.003763
     -0.75270     -1.32571      7.79038        -0.006699      0.000945      0.008298
     -0.53373     -1.03468     11.88045        -0.007289      0.004533     -0.008606
     -0.45071     -4.71772      4.77699        -0.016085      0.161869      0.005610
      0.69905     -3.49889      7.69118        -0.013754     -0.003198      0.009118
      0.83172      5.57603      6.67292        -0.003163     -0.006386     -0.006985
      0.78821      1.15536      2.91755        -0.000738      0.011106     -0.019151
      0.89795     -1.84361      9.81260         0.005783      0.005339     -0.002107
      0.88234      1.45914      6.86613        -0.000153     -0.000941      0.017461
      1.45469     -4.94316      9.80570         0.018369      0.001460      0.001420
      1.91448     -1.18567      7.46556        -0.004124     -0.002692     -0.002838
      1.77640     -0.36519      4.86598        -0.036350     -0.018510     -0.007257
     -2.09622      1.07712     12.20937        -0.023354      0.000580     -0.005230
     -5.86887     -1.31127      7.24368        -0.012490      0.000821      0.005195
     -1.76675      5.90617      7.25119         0.002805      0.003992      0.001440
      3.37679      1.18343      3.35028        -0.009973     -0.005677      0.050208
      3.67539      0.90576      6.63832        -0.009218     -0.005146     -0.038957
      4.53015      3.40781      6.96627        -0.014394     -0.001499     -0.010112
     -4.62809     -1.81127      8.16809        -0.017613      0.002582      0.001883
     -1.88918     -0.23996      8.19871        -0.015911      0.002987     -0.003038
     -1.88208     -0.29993     11.36233        -0.018067      0.003215     -0.007681
     -0.68625      5.05134      6.40202        -0.009592     -0.003932      0.001566
     -0.58536      1.94440      6.49301         0.005119     -0.006637     -0.002362
     -0.54845      1.96810      3.32633        -0.007466      0.004782     -0.012393
      0.72247     -1.93111      8.20313        -0.008856     -0.000484     -0.002280
      0.75414     -1.92811     11.41841        -0.012909      0.000790     -0.007102
      0.85902     -5.00428      8.30334        -0.017531     -0.002781      0.019936
      2.04403      0.25877      3.40077        -0.028686     -0.000507     -0.000024
      4.90912      1.88170      6.47281        -0.010247     -0.003283     -0.010094
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76415857 eV

  ML energy  without entropy=     -320.76415857  ML energy(sigma->0) =     -320.76415857

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.43702470 E(eV): -.32076416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1333  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03634   -13.81715   -14.70754     0.28717    -1.13722    -0.54689
  in kB     -27.95096   -27.51448   -29.28755     0.57185    -2.26457    -1.08904
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -27.951     -27.514     -29.288       0.572      -2.265      -1.089
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09295      0.25402      6.51115        -0.020306     -0.010500     -0.011551
      0.42917     -3.98800      4.78809         0.062077      0.033662      0.008460
      1.51179     -3.12117      4.71855         0.149844     -0.079648      0.013697
      1.25619     -2.00290      4.76863         0.061644     -0.010433     -0.000345
     -1.94268      3.54660      8.65330         0.033475     -0.036922      0.004734
      2.15537     -3.31516      5.59399         0.029090     -0.037990      0.005201
     -5.04895     -1.68991      9.73666        -0.007758     -0.008422      0.002214
     -4.23346     -3.35264      7.84076        -0.012091      0.002727     -0.005807
     -3.35850     -0.84502      7.87243        -0.010001      0.002365      0.003164
     -1.78403      0.14333      9.79078        -0.011045      0.010949     -0.002776
     -1.76865      1.36942      2.45234        -0.019337     -0.001557      0.016122
     -1.74286      1.14663      7.35576        -0.004352     -0.003587     -0.010606
     -0.92777      1.81222      4.90148         0.020589      0.000492     -0.001983
     -0.81823      3.51837      6.93402         0.000239     -0.003867      0.003715
     -0.75272     -1.32570      7.79041        -0.006712      0.000937      0.008299
     -0.53376     -1.03467     11.88042        -0.007304      0.004536     -0.008609
     -0.45077     -4.71713      4.77701        -0.015822      0.161707      0.005545
      0.69900     -3.49890      7.69121        -0.013754     -0.003189      0.009114
      0.83171      5.57601      6.67289        -0.003175     -0.006354     -0.007001
      0.78821      1.15541      2.91748        -0.000757      0.010997     -0.019027
      0.89797     -1.84359      9.81259         0.005769      0.005336     -0.002098
      0.88234      1.45913      6.86620        -0.000175     -0.001038      0.017385
      1.45476     -4.94316      9.80571         0.018329      0.001447      0.001406
      1.91447     -1.18568      7.46555        -0.004128     -0.002708     -0.002827
      1.77626     -0.36526      4.86595        -0.036000     -0.018559     -0.007217
     -2.09631      1.07712     12.20935        -0.023336      0.000595     -0.005239
     -5.86892     -1.31127      7.24370        -0.012503      0.000820      0.005198
     -1.76674      5.90618      7.25120         0.002780      0.003943      0.001414
      3.37676      1.18341      3.35046        -0.009972     -0.005655      0.050044
      3.67535      0.90574      6.63818        -0.009189     -0.005139     -0.038866
      4.53009      3.40780      6.96623        -0.014397     -0.001497     -0.010115
     -4.62813     -1.81126      8.16809        -0.017625      0.002552      0.001856
     -1.88921     -0.23996      8.19871        -0.015924      0.002987     -0.003045
     -1.88212     -0.29993     11.36232        -0.018077      0.003243     -0.007695
     -0.68627      5.05133      6.40203        -0.009576     -0.003952      0.001517
     -0.58535      1.94439      6.49300         0.005102     -0.006660     -0.002383
     -0.54847      1.96811      3.32630        -0.007453      0.004749     -0.012387
      0.72246     -1.93111      8.20313        -0.008871     -0.000481     -0.002254
      0.75412     -1.92811     11.41839        -0.012936      0.000795     -0.007090
      0.85898     -5.00429      8.30339        -0.017547     -0.002783      0.019895
      2.04397      0.25877      3.40077        -0.028571     -0.000622      0.000033
      4.90910      1.88169      6.47279        -0.010243     -0.003275     -0.010093
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76464264 eV

  ML energy  without entropy=     -320.76464264  ML energy(sigma->0) =     -320.76464264

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.43919441 E(eV): -.32076464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1334  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03805   -13.82030   -14.70687     0.28643    -1.13607    -0.54733
  in kB     -27.95436   -27.52076   -29.28621     0.57039    -2.26229    -1.08992
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -27.954     -27.521     -29.286       0.570      -2.262      -1.090
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09290      0.25399      6.51113        -0.020196     -0.010552     -0.011586
      0.42948     -3.98784      4.78813         0.062160      0.033574      0.008504
      1.51253     -3.12157      4.71861         0.149523     -0.079305      0.013882
      1.25740     -2.00310      4.76862         0.061363     -0.010434     -0.000234
     -1.94202      3.54587      8.65340         0.033391     -0.036646      0.004748
      2.15594     -3.31591      5.59409         0.029061     -0.037841      0.005215
     -5.04898     -1.68994      9.73666        -0.007778     -0.008441      0.002192
     -4.23351     -3.35263      7.84074        -0.012086      0.002710     -0.005847
     -3.35854     -0.84501      7.87244        -0.010012      0.002360      0.003170
     -1.78407      0.14337      9.79077        -0.011046      0.010961     -0.002784
     -1.76872      1.36942      2.45240        -0.019311     -0.001545      0.016082
     -1.74288      1.14662      7.35572        -0.004373     -0.003594     -0.010619
     -0.92769      1.81222      4.90147         0.020533      0.000499     -0.001994
     -0.81823      3.51835      6.93403         0.000314     -0.003875      0.003667
     -0.75274     -1.32570      7.79044        -0.006724      0.000930      0.008300
     -0.53379     -1.03465     11.88038        -0.007319      0.004540     -0.008612
     -0.45083     -4.71654      4.77703        -0.015557      0.161540      0.005479
      0.69895     -3.49892      7.69124        -0.013754     -0.003181      0.009111
      0.83170      5.57598      6.67286        -0.003186     -0.006323     -0.007018
      0.78820      1.15545      2.91741        -0.000777      0.010888     -0.018902
      0.89799     -1.84357      9.81258         0.005754      0.005333     -0.002089
      0.88234      1.45913      6.86626        -0.000198     -0.001136      0.017308
      1.45482     -4.94315      9.80571         0.018288      0.001433      0.001393
      1.91445     -1.18569      7.46554        -0.004132     -0.002724     -0.002816
      1.77613     -0.36533      4.86593        -0.035650     -0.018607     -0.007178
     -2.09640      1.07712     12.20933        -0.023318      0.000611     -0.005248
     -5.86897     -1.31127      7.24372        -0.012517      0.000819      0.005200
     -1.76673      5.90620      7.25120         0.002755      0.003895      0.001388
      3.37672      1.18339      3.35065        -0.009972     -0.005633      0.049878
      3.67532      0.90572      6.63803        -0.009160     -0.005132     -0.038773
      4.53004      3.40779      6.96620        -0.014400     -0.001495     -0.010117
     -4.62816     -1.81126      8.16809        -0.017637      0.002521      0.001830
     -1.88925     -0.23995      8.19870        -0.015936      0.002988     -0.003052
     -1.88215     -0.29992     11.36230        -0.018088      0.003271     -0.007709
     -0.68629      5.05132      6.40203        -0.009559     -0.003973      0.001468
     -0.58534      1.94437      6.49300         0.005085     -0.006684     -0.002404
     -0.54848      1.96812      3.32627        -0.007440      0.004715     -0.012380
      0.72244     -1.93111      8.20312        -0.008886     -0.000479     -0.002228
      0.75409     -1.92811     11.41838        -0.012963      0.000800     -0.007077
      0.85894     -5.00429      8.30343        -0.017562     -0.002785      0.019853
      2.04391      0.25877      3.40077        -0.028455     -0.000738      0.000090
      4.90908      1.88168      6.47277        -0.010240     -0.003266     -0.010093
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76512634 eV

  ML energy  without entropy=     -320.76512634  ML energy(sigma->0) =     -320.76512634

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.44136641 E(eV): -.32076513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1335  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03976   -13.82345   -14.70618     0.28571    -1.13492    -0.54778
  in kB     -27.95777   -27.52702   -29.28485     0.56895    -2.26000    -1.09081
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -27.958     -27.527     -29.285       0.569      -2.260      -1.091
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09286      0.25397      6.51110        -0.020085     -0.010604     -0.011620
      0.42978     -3.98767      4.78817         0.062242      0.033486      0.008548
      1.51326     -3.12196      4.71868         0.149200     -0.078960      0.014067
      1.25861     -2.00331      4.76862         0.061083     -0.010433     -0.000124
     -1.94136      3.54515      8.65349         0.033307     -0.036370      0.004762
      2.15651     -3.31665      5.59419         0.029031     -0.037691      0.005228
     -5.04901     -1.68997      9.73667        -0.007798     -0.008460      0.002171
     -4.23355     -3.35262      7.84071        -0.012080      0.002693     -0.005887
     -3.35857     -0.84500      7.87245        -0.010022      0.002355      0.003177
     -1.78411      0.14341      9.79076        -0.011046      0.010972     -0.002791
     -1.76879      1.36941      2.45246        -0.019286     -0.001534      0.016042
     -1.74290      1.14661      7.35568        -0.004394     -0.003600     -0.010631
     -0.92762      1.81222      4.90147         0.020476      0.000505     -0.002005
     -0.81823      3.51834      6.93404         0.000389     -0.003882      0.003619
     -0.75277     -1.32570      7.79047        -0.006736      0.000923      0.008301
     -0.53381     -1.03463     11.88035        -0.007334      0.004544     -0.008615
     -0.45088     -4.71594      4.77705        -0.015290      0.161370      0.005413
      0.69889     -3.49893      7.69128        -0.013753     -0.003172      0.009107
      0.83169      5.57596      6.67284        -0.003197     -0.006291     -0.007034
      0.78820      1.15549      2.91734        -0.000796      0.010778     -0.018777
      0.89802     -1.84355      9.81257         0.005740      0.005330     -0.002079
      0.88234      1.45913      6.86632        -0.000220     -0.001234      0.017231
      1.45489     -4.94315      9.80572         0.018247      0.001420      0.001379
      1.91444     -1.18570      7.46553        -0.004135     -0.002741     -0.002805
      1.77600     -0.36539      4.86590        -0.035302     -0.018654     -0.007138
     -2.09648      1.07712     12.20931        -0.023300      0.000627     -0.005257
     -5.86901     -1.31126      7.24373        -0.012530      0.000817      0.005203
     -1.76672      5.90621      7.25121         0.002730      0.003846      0.001363
      3.37668      1.18337      3.35083        -0.009971     -0.005611      0.049711
      3.67529      0.90570      6.63789        -0.009130     -0.005124     -0.038680
      4.52999      3.40779      6.96616        -0.014403     -0.001493     -0.010119
     -4.62820     -1.81125      8.16810        -0.017648      0.002491      0.001803
     -1.88928     -0.23995      8.19869        -0.015948      0.002988     -0.003059
     -1.88219     -0.29991     11.36228        -0.018098      0.003300     -0.007723
     -0.68631      5.05131      6.40203        -0.009543     -0.003994      0.001419
     -0.58533      1.94436      6.49299         0.005069     -0.006707     -0.002424
     -0.54850      1.96813      3.32625        -0.007426      0.004681     -0.012373
      0.72242     -1.93111      8.20312        -0.008901     -0.000476     -0.002201
      0.75406     -1.92810     11.41836        -0.012991      0.000805     -0.007064
      0.85891     -5.00430      8.30347        -0.017576     -0.002786      0.019810
      2.04385      0.25877      3.40077        -0.028339     -0.000853      0.000146
      4.90906      1.88168      6.47274        -0.010236     -0.003258     -0.010092
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76560968 eV

  ML energy  without entropy=     -320.76560968  ML energy(sigma->0) =     -320.76560968

      MLFF:  cpu time      0.0096: real time      0.0188
     LOOP+:  cpu time      0.0096: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.44354091 E(eV): -.32076561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1336  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04147   -13.82659   -14.70548     0.28500    -1.13376    -0.54823
  in kB     -27.96119   -27.53329   -29.28344     0.56753    -2.25769    -1.09170
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -27.961     -27.533     -29.283       0.567      -2.258      -1.092
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09282      0.25395      6.51107        -0.019974     -0.010655     -0.011652
      0.43009     -3.98750      4.78821         0.062322      0.033399      0.008592
      1.51400     -3.12235      4.71875         0.148875     -0.078613      0.014250
      1.25983     -2.00352      4.76861         0.060803     -0.010431     -0.000014
     -1.94070      3.54442      8.65358         0.033223     -0.036095      0.004776
      2.15709     -3.31740      5.59430         0.029000     -0.037541      0.005243
     -5.04904     -1.69000      9.73668        -0.007817     -0.008479      0.002149
     -4.23360     -3.35261      7.84069        -0.012075      0.002675     -0.005927
     -3.35861     -0.84499      7.87247        -0.010032      0.002349      0.003184
     -1.78415      0.14345      9.79075        -0.011046      0.010984     -0.002799
     -1.76886      1.36940      2.45252        -0.019259     -0.001523      0.016002
     -1.74291      1.14659      7.35564        -0.004415     -0.003606     -0.010643
     -0.92754      1.81223      4.90146         0.020418      0.000512     -0.002016
     -0.81823      3.51833      6.93406         0.000463     -0.003890      0.003571
     -0.75279     -1.32569      7.79050        -0.006749      0.000915      0.008302
     -0.53384     -1.03462     11.88032        -0.007349      0.004547     -0.008618
     -0.45094     -4.71534      4.77707        -0.015022      0.161197      0.005347
      0.69884     -3.49894      7.69131        -0.013753     -0.003163      0.009104
      0.83167      5.57593      6.67281        -0.003209     -0.006258     -0.007050
      0.78820      1.15553      2.91727        -0.000815      0.010667     -0.018652
      0.89804     -1.84353      9.81256         0.005725      0.005327     -0.002070
      0.88234      1.45912      6.86639        -0.000243     -0.001333      0.017153
      1.45496     -4.94314      9.80572         0.018205      0.001406      0.001365
      1.91442     -1.18571      7.46552        -0.004139     -0.002758     -0.002794
      1.77586     -0.36546      4.86587        -0.034954     -0.018700     -0.007097
     -2.09657      1.07713     12.20929        -0.023280      0.000643     -0.005266
     -5.86906     -1.31126      7.24375        -0.012543      0.000816      0.005205
     -1.76671      5.90622      7.25122         0.002705      0.003796      0.001338
      3.37665      1.18335      3.35102        -0.009970     -0.005589      0.049542
      3.67525      0.90568      6.63775        -0.009100     -0.005117     -0.038585
      4.52993      3.40778      6.96612        -0.014406     -0.001491     -0.010122
     -4.62824     -1.81125      8.16810        -0.017658      0.002460      0.001776
     -1.88931     -0.23994      8.19869        -0.015961      0.002989     -0.003066
     -1.88223     -0.29991     11.36227        -0.018107      0.003328     -0.007737
     -0.68633      5.05130      6.40204        -0.009526     -0.004015      0.001370
     -0.58531      1.94434      6.49299         0.005052     -0.006731     -0.002445
     -0.54851      1.96814      3.32622        -0.007413      0.004647     -0.012366
      0.72240     -1.93112      8.20311        -0.008916     -0.000473     -0.002175
      0.75404     -1.92810     11.41835        -0.013018      0.000810     -0.007050
      0.85887     -5.00430      8.30351        -0.017591     -0.002788      0.019767
      2.04379      0.25877      3.40077        -0.028222     -0.000968      0.000201
      4.90904      1.88167      6.47272        -0.010231     -0.003249     -0.010090
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76609265 eV

  ML energy  without entropy=     -320.76609265  ML energy(sigma->0) =     -320.76609265

      MLFF:  cpu time      0.0104: real time      0.0129
     LOOP+:  cpu time      0.0104: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.44571774 E(eV): -.32076609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1337  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04319   -13.82974   -14.70476     0.28431    -1.13259    -0.54868
  in kB     -27.96461   -27.53955   -29.28201     0.56615    -2.25536    -1.09259
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -27.964     -27.539     -29.282       0.566      -2.255      -1.093
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09277      0.25392      6.51105        -0.019862     -0.010705     -0.011683
      0.43040     -3.98734      4.78825         0.062401      0.033312      0.008636
      1.51474     -3.12274      4.71882         0.148547     -0.078265      0.014434
      1.26104     -2.00372      4.76861         0.060523     -0.010429      0.000095
     -1.94004      3.54370      8.65368         0.033139     -0.035820      0.004790
      2.15766     -3.31815      5.59440         0.028968     -0.037390      0.005257
     -5.04907     -1.69003      9.73669        -0.007837     -0.008498      0.002127
     -4.23364     -3.35260      7.84067        -0.012068      0.002657     -0.005966
     -3.35865     -0.84498      7.87248        -0.010042      0.002343      0.003190
     -1.78419      0.14349      9.79074        -0.011046      0.010996     -0.002807
     -1.76894      1.36940      2.45258        -0.019233     -0.001511      0.015961
     -1.74293      1.14658      7.35560        -0.004436     -0.003612     -0.010655
     -0.92747      1.81223      4.90145         0.020360      0.000518     -0.002027
     -0.81823      3.51831      6.93407         0.000537     -0.003897      0.003524
     -0.75282     -1.32569      7.79053        -0.006761      0.000908      0.008302
     -0.53387     -1.03460     11.88029        -0.007364      0.004551     -0.008620
     -0.45100     -4.71474      4.77709        -0.014753      0.161019      0.005281
      0.69879     -3.49895      7.69134        -0.013752     -0.003154      0.009100
      0.83166      5.57591      6.67279        -0.003221     -0.006226     -0.007067
      0.78820      1.15557      2.91720        -0.000834      0.010555     -0.018527
      0.89806     -1.84351      9.81256         0.005710      0.005325     -0.002061
      0.88234      1.45912      6.86645        -0.000265     -0.001431      0.017074
      1.45503     -4.94314      9.80573         0.018162      0.001392      0.001352
      1.91441     -1.18572      7.46551        -0.004143     -0.002775     -0.002783
      1.77573     -0.36553      4.86585        -0.034606     -0.018744     -0.007057
     -2.09666      1.07713     12.20927        -0.023260      0.000659     -0.005274
     -5.86910     -1.31126      7.24377        -0.012556      0.000815      0.005207
     -1.76670      5.90624      7.25122         0.002680      0.003747      0.001313
      3.37661      1.18333      3.35120        -0.009968     -0.005567      0.049373
      3.67522      0.90567      6.63760        -0.009069     -0.005110     -0.038490
      4.52988      3.40778      6.96608        -0.014408     -0.001489     -0.010124
     -4.62827     -1.81124      8.16811        -0.017669      0.002428      0.001748
     -1.88935     -0.23993      8.19868        -0.015973      0.002989     -0.003074
     -1.88227     -0.29990     11.36225        -0.018117      0.003357     -0.007751
     -0.68635      5.05129      6.40204        -0.009509     -0.004036      0.001320
     -0.58530      1.94433      6.49298         0.005035     -0.006755     -0.002465
     -0.54853      1.96815      3.32620        -0.007399      0.004612     -0.012358
      0.72238     -1.93112      8.20311        -0.008931     -0.000470     -0.002149
      0.75401     -1.92810     11.41833        -0.013045      0.000816     -0.007037
      0.85883     -5.00431      8.30355        -0.017604     -0.002789      0.019723
      2.04373      0.25877      3.40077        -0.028104     -0.001083      0.000257
      4.90901      1.88166      6.47270        -0.010227     -0.003241     -0.010089
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76657525 eV

  ML energy  without entropy=     -320.76657525  ML energy(sigma->0) =     -320.76657525

      MLFF:  cpu time      0.0097: real time      0.0185
     LOOP+:  cpu time      0.0097: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.44789709 E(eV): -.32076658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1338  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04491   -13.83288   -14.70403     0.28362    -1.13142    -0.54913
  in kB     -27.96804   -27.54582   -29.28055     0.56479    -2.25303    -1.09349
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -27.968     -27.546     -29.281       0.565      -2.253      -1.093
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09273      0.25390      6.51102        -0.019749     -0.010756     -0.011713
      0.43071     -3.98717      4.78830         0.062478      0.033225      0.008681
      1.51548     -3.12313      4.71889         0.148218     -0.077915      0.014617
      1.26225     -2.00393      4.76861         0.060244     -0.010425      0.000204
     -1.93938      3.54298      8.65377         0.033054     -0.035545      0.004805
      2.15824     -3.31890      5.59451         0.028936     -0.037238      0.005272
     -5.04910     -1.69006      9.73670        -0.007857     -0.008516      0.002104
     -4.23369     -3.35259      7.84065        -0.012062      0.002639     -0.006006
     -3.35868     -0.84497      7.87249        -0.010052      0.002338      0.003196
     -1.78423      0.14353      9.79073        -0.011046      0.011007     -0.002816
     -1.76901      1.36939      2.45264        -0.019206     -0.001500      0.015920
     -1.74295      1.14657      7.35556        -0.004457     -0.003618     -0.010667
     -0.92739      1.81223      4.90144         0.020301      0.000524     -0.002038
     -0.81823      3.51830      6.93408         0.000611     -0.003905      0.003476
     -0.75284     -1.32569      7.79057        -0.006773      0.000900      0.008302
     -0.53390     -1.03458     11.88026        -0.007379      0.004555     -0.008623
     -0.45105     -4.71414      4.77711        -0.014481      0.160837      0.005216
      0.69874     -3.49896      7.69138        -0.013751     -0.003145      0.009097
      0.83165      5.57589      6.67276        -0.003232     -0.006193     -0.007083
      0.78819      1.15561      2.91713        -0.000852      0.010442     -0.018401
      0.89808     -1.84349      9.81255         0.005695      0.005322     -0.002051
      0.88234      1.45911      6.86652        -0.000288     -0.001530      0.016995
      1.45509     -4.94313      9.80573         0.018118      0.001378      0.001338
      1.91439     -1.18573      7.46550        -0.004146     -0.002793     -0.002773
      1.77560     -0.36560      4.86582        -0.034260     -0.018787     -0.007016
     -2.09674      1.07713     12.20925        -0.023240      0.000675     -0.005283
     -5.86915     -1.31125      7.24379        -0.012568      0.000813      0.005209
     -1.76669      5.90625      7.25123         0.002655      0.003697      0.001288
      3.37657      1.18331      3.35139        -0.009966     -0.005545      0.049202
      3.67518      0.90565      6.63746        -0.009038     -0.005103     -0.038393
      4.52983      3.40777      6.96605        -0.014410     -0.001487     -0.010126
     -4.62831     -1.81124      8.16811        -0.017679      0.002397      0.001721
     -1.88938     -0.23993      8.19867        -0.015985      0.002989     -0.003081
     -1.88231     -0.29989     11.36223        -0.018126      0.003386     -0.007766
     -0.68637      5.05129      6.40204        -0.009492     -0.004057      0.001270
     -0.58529      1.94431      6.49298         0.005018     -0.006779     -0.002485
     -0.54854      1.96816      3.32617        -0.007386      0.004577     -0.012349
      0.72236     -1.93112      8.20310        -0.008946     -0.000467     -0.002122
      0.75398     -1.92810     11.41832        -0.013073      0.000821     -0.007023
      0.85880     -5.00432      8.30360        -0.017618     -0.002790      0.019678
      2.04367      0.25876      3.40077        -0.027986     -0.001197      0.000311
      4.90899      1.88166      6.47268        -0.010222     -0.003232     -0.010087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76705747 eV

  ML energy  without entropy=     -320.76705747  ML energy(sigma->0) =     -320.76705747

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.45007880 E(eV): -.32076706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1339  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04664   -13.83603   -14.70328     0.28295    -1.13024    -0.54958
  in kB     -27.97147   -27.55207   -29.27905     0.56345    -2.25067    -1.09440
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -27.971     -27.552     -29.279       0.563      -2.251      -1.094
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09268      0.25388      6.51100        -0.019636     -0.010805     -0.011741
      0.43102     -3.98701      4.78834         0.062553      0.033139      0.008725
      1.51623     -3.12352      4.71896         0.147885     -0.077564      0.014799
      1.26347     -2.00414      4.76861         0.059965     -0.010421      0.000312
     -1.93871      3.54226      8.65387         0.032969     -0.035271      0.004819
      2.15882     -3.31965      5.59461         0.028903     -0.037085      0.005287
     -5.04913     -1.69009      9.73670        -0.007877     -0.008535      0.002082
     -4.23373     -3.35258      7.84063        -0.012055      0.002621     -0.006045
     -3.35872     -0.84496      7.87250        -0.010062      0.002331      0.003202
     -1.78427      0.14357      9.79072        -0.011046      0.011018     -0.002824
     -1.76908      1.36939      2.45270        -0.019178     -0.001488      0.015878
     -1.74296      1.14655      7.35552        -0.004478     -0.003624     -0.010679
     -0.92731      1.81223      4.90144         0.020242      0.000531     -0.002049
     -0.81823      3.51828      6.93410         0.000685     -0.003912      0.003429
     -0.75287     -1.32568      7.79060        -0.006785      0.000893      0.008302
     -0.53392     -1.03456     11.88022        -0.007394      0.004559     -0.008624
     -0.45111     -4.71353      4.77713        -0.014209      0.160651      0.005149
      0.69869     -3.49897      7.69141        -0.013751     -0.003136      0.009093
      0.83164      5.57586      6.67273        -0.003244     -0.006160     -0.007099
      0.78819      1.15565      2.91706        -0.000871      0.010329     -0.018274
      0.89810     -1.84347      9.81254         0.005680      0.005319     -0.002042
      0.88234      1.45911      6.86658        -0.000311     -0.001628      0.016916
      1.45516     -4.94313      9.80574         0.018074      0.001364      0.001324
      1.91438     -1.18574      7.46549        -0.004150     -0.002810     -0.002763
      1.77547     -0.36567      4.86579        -0.033914     -0.018829     -0.006975
     -2.09683      1.07713     12.20923        -0.023218      0.000691     -0.005291
     -5.86920     -1.31125      7.24381        -0.012581      0.000811      0.005211
     -1.76668      5.90627      7.25123         0.002630      0.003647      0.001263
      3.37653      1.18329      3.35157        -0.009965     -0.005524      0.049030
      3.67515      0.90563      6.63731        -0.009007     -0.005095     -0.038295
      4.52977      3.40777      6.96601        -0.014413     -0.001485     -0.010128
     -4.62835     -1.81123      8.16811        -0.017689      0.002365      0.001693
     -1.88942     -0.23992      8.19867        -0.015997      0.002990     -0.003088
     -1.88235     -0.29989     11.36222        -0.018135      0.003415     -0.007781
     -0.68639      5.05128      6.40205        -0.009475     -0.004079      0.001220
     -0.58528      1.94430      6.49297         0.005000     -0.006803     -0.002505
     -0.54856      1.96817      3.32614        -0.007372      0.004543     -0.012340
      0.72234     -1.93112      8.20310        -0.008961     -0.000464     -0.002095
      0.75395     -1.92810     11.41830        -0.013100      0.000827     -0.007010
      0.85876     -5.00432      8.30364        -0.017630     -0.002791      0.019633
      2.04361      0.25876      3.40077        -0.027868     -0.001312      0.000365
      4.90897      1.88165      6.47266        -0.010217     -0.003222     -0.010085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76753932 eV

  ML energy  without entropy=     -320.76753932  ML energy(sigma->0) =     -320.76753932

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.45226307 E(eV): -.32076754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1340  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04836   -13.83917   -14.70252     0.28230    -1.12905    -0.55004
  in kB     -27.97491   -27.55833   -29.27754     0.56214    -2.24831    -1.09531
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -27.975     -27.558     -29.278       0.562      -2.248      -1.095
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09264      0.25385      6.51097        -0.019523     -0.010854     -0.011768
      0.43134     -3.98684      4.78838         0.062626      0.033053      0.008770
      1.51697     -3.12392      4.71904         0.147551     -0.077210      0.014981
      1.26468     -2.00435      4.76862         0.059686     -0.010415      0.000419
     -1.93805      3.54154      8.65397         0.032884     -0.034997      0.004833
      2.15941     -3.32040      5.59472         0.028869     -0.036932      0.005301
     -5.04915     -1.69013      9.73671        -0.007897     -0.008553      0.002060
     -4.23378     -3.35257      7.84060        -0.012047      0.002602     -0.006084
     -3.35876     -0.84496      7.87251        -0.010072      0.002325      0.003208
     -1.78431      0.14361      9.79071        -0.011046      0.011030     -0.002832
     -1.76915      1.36938      2.45276        -0.019150     -0.001476      0.015835
     -1.74298      1.14654      7.35548        -0.004499     -0.003631     -0.010691
     -0.92724      1.81223      4.90143         0.020183      0.000537     -0.002060
     -0.81822      3.51827      6.93411         0.000759     -0.003919      0.003382
     -0.75290     -1.32568      7.79063        -0.006796      0.000886      0.008302
     -0.53395     -1.03455     11.88019        -0.007409      0.004562     -0.008627
     -0.45117     -4.71292      4.77715        -0.013934      0.160461      0.005083
      0.69864     -3.49899      7.69145        -0.013750     -0.003127      0.009089
      0.83163      5.57584      6.67271        -0.003256     -0.006126     -0.007116
      0.78819      1.15569      2.91699        -0.000890      0.010215     -0.018148
      0.89812     -1.84345      9.81253         0.005665      0.005317     -0.002032
      0.88234      1.45910      6.86665        -0.000334     -0.001726      0.016837
      1.45523     -4.94312      9.80574         0.018029      0.001350      0.001310
      1.91436     -1.18575      7.46548        -0.004154     -0.002828     -0.002753
      1.77534     -0.36574      4.86577        -0.033569     -0.018870     -0.006933
     -2.09692      1.07714     12.20921        -0.023196      0.000707     -0.005300
     -5.86925     -1.31125      7.24383        -0.012593      0.000809      0.005213
     -1.76667      5.90628      7.25123         0.002605      0.003596      0.001239
      3.37650      1.18327      3.35176        -0.009962     -0.005502      0.048856
      3.67511      0.90561      6.63717        -0.008976     -0.005088     -0.038196
      4.52972      3.40776      6.96597        -0.014415     -0.001482     -0.010130
     -4.62839     -1.81123      8.16812        -0.017698      0.002332      0.001665
     -1.88945     -0.23991      8.19866        -0.016008      0.002990     -0.003096
     -1.88239     -0.29988     11.36220        -0.018143      0.003444     -0.007795
     -0.68641      5.05127      6.40205        -0.009458     -0.004100      0.001169
     -0.58527      1.94429      6.49297         0.004983     -0.006827     -0.002525
     -0.54858      1.96818      3.32612        -0.007359      0.004507     -0.012331
      0.72232     -1.93112      8.20309        -0.008976     -0.000461     -0.002069
      0.75393     -1.92810     11.41829        -0.013127      0.000832     -0.006996
      0.85872     -5.00433      8.30368        -0.017643     -0.002793      0.019587
      2.04355      0.25876      3.40077        -0.027749     -0.001426      0.000419
      4.90895      1.88164      6.47264        -0.010212     -0.003213     -0.010082
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76802077 eV

  ML energy  without entropy=     -320.76802077  ML energy(sigma->0) =     -320.76802077

      MLFF:  cpu time      0.0098: real time      0.0196
     LOOP+:  cpu time      0.0098: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.45444975 E(eV): -.32076802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1341  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05009   -13.84231   -14.70174     0.28165    -1.12786    -0.55049
  in kB     -27.97835   -27.56459   -29.27599     0.56087    -2.24593    -1.09621
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -27.978     -27.564     -29.276       0.561      -2.246      -1.096
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09259      0.25383      6.51094        -0.019409     -0.010902     -0.011793
      0.43165     -3.98667      4.78843         0.062698      0.032968      0.008815
      1.51772     -3.12431      4.71911         0.147214     -0.076855      0.015163
      1.26589     -2.00456      4.76862         0.059407     -0.010409      0.000526
     -1.93738      3.54083      8.65406         0.032799     -0.034723      0.004847
      2.15999     -3.32115      5.59483         0.028835     -0.036779      0.005316
     -5.04918     -1.69016      9.73672        -0.007917     -0.008572      0.002037
     -4.23383     -3.35256      7.84058        -0.012039      0.002583     -0.006122
     -3.35880     -0.84495      7.87253        -0.010081      0.002319      0.003214
     -1.78436      0.14365      9.79070        -0.011046      0.011041     -0.002840
     -1.76923      1.36938      2.45282        -0.019121     -0.001464      0.015792
     -1.74300      1.14652      7.35544        -0.004521     -0.003636     -0.010702
     -0.92716      1.81224      4.90142         0.020122      0.000543     -0.002071
     -0.81822      3.51825      6.93412         0.000833     -0.003927      0.003336
     -0.75292     -1.32568      7.79066        -0.006808      0.000878      0.008302
     -0.53398     -1.03453     11.88016        -0.007424      0.004565     -0.008629
     -0.45122     -4.71231      4.77717        -0.013658      0.160268      0.005018
      0.69859     -3.49900      7.69148        -0.013749     -0.003117      0.009085
      0.83161      5.57582      6.67268        -0.003267     -0.006093     -0.007132
      0.78818      1.15573      2.91692        -0.000909      0.010101     -0.018021
      0.89814     -1.84343      9.81253         0.005649      0.005314     -0.002023
      0.88234      1.45910      6.86671        -0.000358     -0.001824      0.016757
      1.45530     -4.94312      9.80575         0.017984      0.001336      0.001296
      1.91435     -1.18576      7.46547        -0.004157     -0.002846     -0.002743
      1.77521     -0.36582      4.86574        -0.033226     -0.018909     -0.006891
     -2.09701      1.07714     12.20919        -0.023174      0.000723     -0.005308
     -5.86929     -1.31125      7.24385        -0.012605      0.000807      0.005214
     -1.76666      5.90630      7.25124         0.002580      0.003546      0.001215
      3.37646      1.18325      3.35194        -0.009960     -0.005481      0.048682
      3.67508      0.90559      6.63702        -0.008944     -0.005080     -0.038096
      4.52966      3.40776      6.96593        -0.014417     -0.001480     -0.010132
     -4.62843     -1.81122      8.16812        -0.017707      0.002300      0.001637
     -1.88948     -0.23991      8.19865        -0.016020      0.002990     -0.003104
     -1.88242     -0.29987     11.36218        -0.018151      0.003473     -0.007810
     -0.68643      5.05126      6.40205        -0.009441     -0.004121      0.001119
     -0.58526      1.94427      6.49296         0.004965     -0.006851     -0.002545
     -0.54859      1.96819      3.32609        -0.007345      0.004472     -0.012321
      0.72230     -1.93112      8.20309        -0.008991     -0.000458     -0.002042
      0.75390     -1.92809     11.41827        -0.013154      0.000838     -0.006982
      0.85868     -5.00433      8.30372        -0.017654     -0.002794      0.019541
      2.04349      0.25876      3.40077        -0.027629     -0.001540      0.000472
      4.90893      1.88164      6.47261        -0.010206     -0.003203     -0.010079
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76850185 eV

  ML energy  without entropy=     -320.76850185  ML energy(sigma->0) =     -320.76850185

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.45663902 E(eV): -.32076850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1342  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05183   -13.84545   -14.70095     0.28102    -1.12666    -0.55095
  in kB     -27.98181   -27.57084   -29.27442     0.55961    -2.24355    -1.09713
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -27.982     -27.571     -29.274       0.560      -2.244      -1.097
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09255      0.25380      6.51092        -0.019294     -0.010950     -0.011817
      0.43197     -3.98650      4.78847         0.062768      0.032883      0.008860
      1.51847     -3.12470      4.71919         0.146876     -0.076499      0.015343
      1.26711     -2.00477      4.76863         0.059129     -0.010402      0.000632
     -1.93671      3.54012      8.65416         0.032714     -0.034450      0.004862
      2.16058     -3.32190      5.59493         0.028800     -0.036625      0.005330
     -5.04921     -1.69019      9.73673        -0.007936     -0.008590      0.002015
     -4.23387     -3.35255      7.84056        -0.012031      0.002564     -0.006161
     -3.35884     -0.84494      7.87254        -0.010090      0.002312      0.003220
     -1.78440      0.14370      9.79069        -0.011046      0.011052     -0.002849
     -1.76930      1.36937      2.45288        -0.019092     -0.001452      0.015749
     -1.74301      1.14651      7.35540        -0.004542     -0.003642     -0.010714
     -0.92708      1.81224      4.90141         0.020062      0.000549     -0.002081
     -0.81822      3.51824      6.93414         0.000906     -0.003934      0.003289
     -0.75295     -1.32567      7.79069        -0.006820      0.000871      0.008302
     -0.53401     -1.03451     11.88013        -0.007438      0.004569     -0.008631
     -0.45127     -4.71170      4.77719        -0.013381      0.160070      0.004952
      0.69853     -3.49901      7.69152        -0.013748     -0.003108      0.009081
      0.83160      5.57579      6.67265        -0.003279     -0.006059     -0.007148
      0.78818      1.15576      2.91685        -0.000928      0.009986     -0.017893
      0.89817     -1.84341      9.81252         0.005634      0.005312     -0.002013
      0.88234      1.45909      6.86677        -0.000381     -0.001922      0.016677
      1.45537     -4.94311      9.80575         0.017938      0.001322      0.001282
      1.91433     -1.18577      7.46545        -0.004161     -0.002865     -0.002733
      1.77508     -0.36589      4.86572        -0.032883     -0.018947     -0.006849
     -2.09709      1.07714     12.20917        -0.023151      0.000740     -0.005316
     -5.86934     -1.31124      7.24387        -0.012617      0.000805      0.005216
     -1.76665      5.90631      7.25124         0.002555      0.003494      0.001192
      3.37642      1.18323      3.35213        -0.009957     -0.005459      0.048506
      3.67505      0.90557      6.63688        -0.008912     -0.005073     -0.037995
      4.52961      3.40775      6.96589        -0.014419     -0.001477     -0.010133
     -4.62847     -1.81122      8.16813        -0.017716      0.002267      0.001609
     -1.88952     -0.23990      8.19865        -0.016031      0.002990     -0.003111
     -1.88246     -0.29986     11.36217        -0.018159      0.003502     -0.007825
     -0.68645      5.05125      6.40205        -0.009423     -0.004143      0.001068
     -0.58525      1.94426      6.49295         0.004947     -0.006875     -0.002565
     -0.54861      1.96820      3.32606        -0.007331      0.004437     -0.012310
      0.72228     -1.93112      8.20309        -0.009006     -0.000455     -0.002015
      0.75387     -1.92809     11.41826        -0.013181      0.000844     -0.006968
      0.85864     -5.00434      8.30377        -0.017666     -0.002795      0.019494
      2.04343      0.25875      3.40077        -0.027508     -0.001654      0.000525
      4.90890      1.88163      6.47259        -0.010200     -0.003193     -0.010076
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76898253 eV

  ML energy  without entropy=     -320.76898253  ML energy(sigma->0) =     -320.76898253

      MLFF:  cpu time      0.0097: real time      0.0240
     LOOP+:  cpu time      0.0097: real time      0.0240

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.45883074 E(eV): -.32076898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1343  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05356   -13.84859   -14.70014     0.28041    -1.12545    -0.55141
  in kB     -27.98526   -27.57709   -29.27281     0.55839    -2.24114    -1.09804
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -27.985     -27.577     -29.273       0.558      -2.241      -1.098
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09251      0.25378      6.51089        -0.019179     -0.010998     -0.011840
      0.43229     -3.98633      4.78852         0.062837      0.032799      0.008905
      1.51922     -3.12509      4.71927         0.146534     -0.076140      0.015524
      1.26832     -2.00499      4.76864         0.058851     -0.010393      0.000738
     -1.93604      3.53941      8.65426         0.032628     -0.034177      0.004876
      2.16117     -3.32265      5.59504         0.028764     -0.036470      0.005345
     -5.04925     -1.69022      9.73674        -0.007956     -0.008608      0.001992
     -4.23392     -3.35254      7.84053        -0.012022      0.002545     -0.006199
     -3.35888     -0.84493      7.87255        -0.010099      0.002306      0.003226
     -1.78444      0.14374      9.79068        -0.011045      0.011063     -0.002857
     -1.76937      1.36936      2.45294        -0.019062     -0.001440      0.015704
     -1.74303      1.14650      7.35536        -0.004563     -0.003648     -0.010725
     -0.92700      1.81224      4.90141         0.020000      0.000555     -0.002092
     -0.81821      3.51822      6.93415         0.000979     -0.003941      0.003243
     -0.75297     -1.32567      7.79072        -0.006832      0.000864      0.008302
     -0.53404     -1.03450     11.88009        -0.007453      0.004572     -0.008633
     -0.45132     -4.71109      4.77721        -0.013102      0.159869      0.004887
      0.69848     -3.49902      7.69155        -0.013747     -0.003098      0.009077
      0.83159      5.57577      6.67263        -0.003291     -0.006025     -0.007165
      0.78818      1.15580      2.91678        -0.000947      0.009871     -0.017766
      0.89819     -1.84339      9.81251         0.005618      0.005310     -0.002003
      0.88233      1.45908      6.86684        -0.000405     -0.002020      0.016597
      1.45544     -4.94310      9.80576         0.017891      0.001307      0.001268
      1.91431     -1.18578      7.46544        -0.004164     -0.002883     -0.002723
      1.77496     -0.36596      4.86569        -0.032541     -0.018984     -0.006806
     -2.09718      1.07714     12.20915        -0.023127      0.000756     -0.005324
     -5.86939     -1.31124      7.24389        -0.012628      0.000803      0.005218
     -1.76664      5.90632      7.25125         0.002530      0.003443      0.001168
      3.37638      1.18320      3.35232        -0.009954     -0.005438      0.048329
      3.67501      0.90555      6.63673        -0.008879     -0.005066     -0.037892
      4.52955      3.40774      6.96585        -0.014421     -0.001474     -0.010135
     -4.62850     -1.81121      8.16813        -0.017724      0.002233      0.001581
     -1.88955     -0.23989      8.19864        -0.016042      0.002990     -0.003119
     -1.88250     -0.29986     11.36215        -0.018167      0.003532     -0.007840
     -0.68647      5.05124      6.40206        -0.009406     -0.004165      0.001017
     -0.58524      1.94424      6.49295         0.004929     -0.006899     -0.002584
     -0.54862      1.96821      3.32604        -0.007317      0.004401     -0.012299
      0.72226     -1.93112      8.20308        -0.009022     -0.000452     -0.001988
      0.75384     -1.92809     11.41824        -0.013208      0.000850     -0.006954
      0.85860     -5.00435      8.30381        -0.017677     -0.002795      0.019446
      2.04337      0.25875      3.40077        -0.027387     -0.001768      0.000577
      4.90888      1.88162      6.47257        -0.010194     -0.003183     -0.010073
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76946282 eV

  ML energy  without entropy=     -320.76946282  ML energy(sigma->0) =     -320.76946282

      MLFF:  cpu time      0.0103: real time      0.0130
     LOOP+:  cpu time      0.0103: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.46102508 E(eV): -.32076946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1344  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05530   -13.85173   -14.69932     0.27981    -1.12424    -0.55187
  in kB     -27.98873   -27.58334   -29.27117     0.55719    -2.23873    -1.09896
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -27.989     -27.583     -29.271       0.557      -2.239      -1.099
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09246      0.25375      6.51086        -0.019064     -0.011044     -0.011861
      0.43261     -3.98617      4.78856         0.062903      0.032716      0.008951
      1.51998     -3.12548      4.71934         0.146191     -0.075781      0.015703
      1.26954     -2.00520      4.76865         0.058574     -0.010384      0.000843
     -1.93537      3.53870      8.65436         0.032543     -0.033905      0.004891
      2.16176     -3.32340      5.59515         0.028728     -0.036315      0.005359
     -5.04928     -1.69026      9.73674        -0.007976     -0.008626      0.001969
     -4.23396     -3.35253      7.84051        -0.012013      0.002526     -0.006238
     -3.35891     -0.84492      7.87256        -0.010108      0.002299      0.003231
     -1.78448      0.14378      9.79066        -0.011044      0.011073     -0.002865
     -1.76945      1.36936      2.45300        -0.019031     -0.001428      0.015660
     -1.74305      1.14648      7.35532        -0.004584     -0.003654     -0.010736
     -0.92693      1.81224      4.90140         0.019939      0.000561     -0.002102
     -0.81821      3.51821      6.93416         0.001052     -0.003949      0.003197
     -0.75300     -1.32567      7.79075        -0.006843      0.000857      0.008301
     -0.53407     -1.03448     11.88006        -0.007468      0.004575     -0.008634
     -0.45138     -4.71047      4.77723        -0.012822      0.159664      0.004821
      0.69843     -3.49903      7.69159        -0.013746     -0.003089      0.009073
      0.83158      5.57575      6.67260        -0.003303     -0.005990     -0.007181
      0.78817      1.15584      2.91672        -0.000966      0.009755     -0.017638
      0.89821     -1.84337      9.81250         0.005602      0.005307     -0.001994
      0.88233      1.45908      6.86690        -0.000429     -0.002118      0.016516
      1.45551     -4.94310      9.80576         0.017843      0.001293      0.001254
      1.91430     -1.18580      7.46543        -0.004168     -0.002902     -0.002714
      1.77483     -0.36603      4.86566        -0.032200     -0.019020     -0.006763
     -2.09727      1.07715     12.20913        -0.023103      0.000772     -0.005332
     -5.86944     -1.31124      7.24391        -0.012640      0.000800      0.005219
     -1.76663      5.90634      7.25125         0.002506      0.003391      0.001145
      3.37634      1.18318      3.35250        -0.009951     -0.005417      0.048150
      3.67498      0.90553      6.63659        -0.008846     -0.005058     -0.037789
      4.52950      3.40774      6.96581        -0.014423     -0.001472     -0.010136
     -4.62854     -1.81121      8.16813        -0.017733      0.002200      0.001552
     -1.88959     -0.23989      8.19863        -0.016053      0.002991     -0.003127
     -1.88254     -0.29985     11.36213        -0.018174      0.003561     -0.007856
     -0.68649      5.05123      6.40206        -0.009388     -0.004186      0.000966
     -0.58523      1.94423      6.49294         0.004911     -0.006924     -0.002604
     -0.54864      1.96822      3.32601        -0.007303      0.004364     -0.012288
      0.72225     -1.93112      8.20308        -0.009037     -0.000449     -0.001960
      0.75381     -1.92809     11.41823        -0.013235      0.000856     -0.006940
      0.85857     -5.00435      8.30385        -0.017687     -0.002796      0.019398
      2.04331      0.25875      3.40077        -0.027266     -0.001882      0.000629
      4.90886      1.88161      6.47255        -0.010188     -0.003173     -0.010069
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.76994270 eV

  ML energy  without entropy=     -320.76994270  ML energy(sigma->0) =     -320.76994270

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.46322190 E(eV): -.32076994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1345  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05705   -13.85489   -14.69848     0.27923    -1.12303    -0.55233
  in kB     -27.99220   -27.58964   -29.26951     0.55604    -2.23633    -1.09987
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -27.992     -27.590     -29.269       0.556      -2.236      -1.100
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09242      0.25373      6.51084        -0.018948     -0.011091     -0.011881
      0.43294     -3.98600      4.78861         0.062968      0.032632      0.008996
      1.52073     -3.12588      4.71942         0.145846     -0.075419      0.015882
      1.27075     -2.00541      4.76867         0.058297     -0.010374      0.000947
     -1.93470      3.53800      8.65446         0.032457     -0.033633      0.004905
      2.16235     -3.32416      5.59526         0.028692     -0.036163      0.005373
     -5.04931     -1.69029      9.73675        -0.007996     -0.008644      0.001946
     -4.23401     -3.35252      7.84049        -0.012004      0.002506     -0.006275
     -3.35895     -0.84491      7.87258        -0.010117      0.002292      0.003236
     -1.78453      0.14382      9.79065        -0.011044      0.011084     -0.002874
     -1.76952      1.36935      2.45306        -0.019000     -0.001416      0.015615
     -1.74307      1.14647      7.35528        -0.004605     -0.003660     -0.010747
     -0.92685      1.81224      4.90139         0.019877      0.000567     -0.002112
     -0.81821      3.51819      6.93417         0.001124     -0.003956      0.003151
     -0.75303     -1.32566      7.79079        -0.006854      0.000850      0.008300
     -0.53409     -1.03446     11.88003        -0.007483      0.004579     -0.008636
     -0.45143     -4.70985      4.77724        -0.012540      0.159455      0.004756
      0.69837     -3.49905      7.69162        -0.013746     -0.003075      0.009070
      0.83156      5.57572      6.67257        -0.003315     -0.005955     -0.007197
      0.78817      1.15588      2.91665        -0.000985      0.009638     -0.017510
      0.89823     -1.84335      9.81250         0.005585      0.005305     -0.001984
      0.88233      1.45907      6.86697        -0.000454     -0.002216      0.016435
      1.45558     -4.94309      9.80577         0.017795      0.001278      0.001240
      1.91428     -1.18581      7.46542        -0.004171     -0.002921     -0.002705
      1.77471     -0.36611      4.86564        -0.031859     -0.019054     -0.006720
     -2.09736      1.07715     12.20911        -0.023078      0.000789     -0.005340
     -5.86949     -1.31123      7.24393        -0.012651      0.000798      0.005220
     -1.76662      5.90635      7.25126         0.002481      0.003339      0.001122
      3.37631      1.18316      3.35269        -0.009947     -0.005396      0.047971
      3.67494      0.90551      6.63644        -0.008813     -0.005051     -0.037685
      4.52944      3.40773      6.96577        -0.014424     -0.001469     -0.010137
     -4.62858     -1.81120      8.16814        -0.017740      0.002166      0.001524
     -1.88962     -0.23988      8.19863        -0.016065      0.002991     -0.003135
     -1.88258     -0.29984     11.36212        -0.018181      0.003591     -0.007871
     -0.68652      5.05122      6.40206        -0.009370     -0.004208      0.000914
     -0.58522      1.94421      6.49294         0.004892     -0.006948     -0.002623
     -0.54866      1.96823      3.32598        -0.007289      0.004328     -0.012276
      0.72223     -1.93112      8.20307        -0.009052     -0.000445     -0.001933
      0.75378     -1.92809     11.41821        -0.013262      0.000862     -0.006925
      0.85853     -5.00436      8.30389        -0.017697     -0.002797      0.019348
      2.04325      0.25874      3.40077        -0.027143     -0.001995      0.000680
      4.90884      1.88161      6.47253        -0.010181     -0.003163     -0.010065
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77042220 eV

  ML energy  without entropy=     -320.77042220  ML energy(sigma->0) =     -320.77042220

      MLFF:  cpu time      0.0096: real time      0.0209
     LOOP+:  cpu time      0.0096: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.46542138 E(eV): -.32077042E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1346  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05879   -13.85803   -14.69763     0.27866    -1.12181    -0.55280
  in kB     -27.99568   -27.59588   -29.26781     0.55489    -2.23389    -1.10080
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -27.996     -27.596     -29.268       0.555      -2.234      -1.101
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09237      0.25370      6.51081        -0.018832     -0.011136     -0.011899
      0.43326     -3.98583      4.78865         0.063031      0.032550      0.009042
      1.52149     -3.12627      4.71951         0.145498     -0.075056      0.016060
      1.27197     -2.00563      4.76869         0.058021     -0.010363      0.001051
     -1.93402      3.53729      8.65456         0.032371     -0.033361      0.004920
      2.16295     -3.32491      5.59537         0.028655     -0.036007      0.005387
     -5.04934     -1.69032      9.73676        -0.008016     -0.008662      0.001923
     -4.23406     -3.35251      7.84046        -0.011994      0.002486     -0.006313
     -3.35899     -0.84490      7.87259        -0.010125      0.002284      0.003241
     -1.78457      0.14387      9.79064        -0.011043      0.011094     -0.002883
     -1.76959      1.36935      2.45313        -0.018969     -0.001404      0.015569
     -1.74308      1.14645      7.35523        -0.004626     -0.003666     -0.010758
     -0.92677      1.81225      4.90138         0.019814      0.000573     -0.002123
     -0.81820      3.51818      6.93419         0.001197     -0.003963      0.003106
     -0.75305     -1.32566      7.79082        -0.006866      0.000843      0.008299
     -0.53412     -1.03444     11.87999        -0.007497      0.004582     -0.008637
     -0.45148     -4.70923      4.77726        -0.012256      0.159242      0.004690
      0.69832     -3.49906      7.69166        -0.013745     -0.003066      0.009066
      0.83155      5.57570      6.67254        -0.003327     -0.005920     -0.007214
      0.78816      1.15592      2.91658        -0.001005      0.009521     -0.017381
      0.89825     -1.84333      9.81249         0.005569      0.005303     -0.001974
      0.88233      1.45906      6.86703        -0.000478     -0.002313      0.016354
      1.45564     -4.94309      9.80577         0.017746      0.001263      0.001226
      1.91427     -1.18582      7.46541        -0.004175     -0.002940     -0.002695
      1.77458     -0.36618      4.86561        -0.031520     -0.019087     -0.006677
     -2.09745      1.07715     12.20909        -0.023052      0.000805     -0.005348
     -5.86954     -1.31123      7.24395        -0.012662      0.000795      0.005221
     -1.76661      5.90636      7.25126         0.002456      0.003287      0.001099
      3.37627      1.18314      3.35288        -0.009944     -0.005375      0.047790
      3.67491      0.90549      6.63629        -0.008780     -0.005043     -0.037579
      4.52939      3.40773      6.96574        -0.014426     -0.001466     -0.010138
     -4.62862     -1.81120      8.16814        -0.017748      0.002131      0.001495
     -1.88966     -0.23987      8.19862        -0.016076      0.002991     -0.003142
     -1.88262     -0.29983     11.36210        -0.018188      0.003621     -0.007886
     -0.68654      5.05121      6.40206        -0.009352     -0.004230      0.000863
     -0.58521      1.94420      6.49293         0.004873     -0.006972     -0.002642
     -0.54867      1.96824      3.32595        -0.007274      0.004291     -0.012264
      0.72221     -1.93113      8.20307        -0.009068     -0.000442     -0.001906
      0.75375     -1.92808     11.41820        -0.013288      0.000869     -0.006911
      0.85849     -5.00436      8.30394        -0.017706     -0.002797      0.019299
      2.04319      0.25874      3.40077        -0.027021     -0.002108      0.000730
      4.90881      1.88160      6.47250        -0.010174     -0.003152     -0.010060
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77090127 eV

  ML energy  without entropy=     -320.77090127  ML energy(sigma->0) =     -320.77090127

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.46762339 E(eV): -.32077090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1347  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06054   -13.86116   -14.69676     0.27810    -1.12058    -0.55326
  in kB     -27.99915   -27.60213   -29.26608     0.55378    -2.23144    -1.10172
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -27.999     -27.602     -29.266       0.554      -2.231      -1.102
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09233      0.25368      6.51078        -0.018715     -0.011181     -0.011916
      0.43359     -3.98566      4.78870         0.063093      0.032468      0.009087
      1.52225     -3.12666      4.71959         0.145149     -0.074691      0.016238
      1.27318     -2.00584      4.76871         0.057745     -0.010351      0.001153
     -1.93335      3.53659      8.65466         0.032285     -0.033091      0.004934
      2.16355     -3.32566      5.59548         0.028616     -0.035850      0.005402
     -5.04937     -1.69036      9.73677        -0.008035     -0.008680      0.001900
     -4.23410     -3.35250      7.84044        -0.011983      0.002466     -0.006350
     -3.35903     -0.84489      7.87260        -0.010134      0.002277      0.003246
     -1.78461      0.14391      9.79063        -0.011042      0.011104     -0.002891
     -1.76967      1.36934      2.45319        -0.018937     -0.001391      0.015523
     -1.74310      1.14644      7.35519        -0.004647     -0.003671     -0.010769
     -0.92669      1.81225      4.90137         0.019750      0.000579     -0.002133
     -0.81820      3.51816      6.93420         0.001269     -0.003970      0.003060
     -0.75308     -1.32566      7.79085        -0.006877      0.000836      0.008298
     -0.53415     -1.03442     11.87996        -0.007512      0.004585     -0.008639
     -0.45153     -4.70861      4.77728        -0.011971      0.159024      0.004625
      0.69827     -3.49907      7.69169        -0.013744     -0.003056      0.009062
      0.83154      5.57568      6.67251        -0.003339     -0.005885     -0.007230
      0.78816      1.15596      2.91651        -0.001024      0.009404     -0.017252
      0.89827     -1.84331      9.81248         0.005553      0.005301     -0.001965
      0.88233      1.45905      6.86709        -0.000502     -0.002411      0.016273
      1.45571     -4.94308      9.80578         0.017696      0.001248      0.001212
      1.91425     -1.18583      7.46540        -0.004178     -0.002959     -0.002687
      1.77446     -0.36625      4.86558        -0.031182     -0.019119     -0.006633
     -2.09754      1.07716     12.20907        -0.023026      0.000822     -0.005355
     -5.86959     -1.31123      7.24397        -0.012673      0.000792      0.005222
     -1.76660      5.90638      7.25127         0.002432      0.003234      0.001077
      3.37623      1.18312      3.35307        -0.009939     -0.005354      0.047608
      3.67487      0.90547      6.63615        -0.008746     -0.005036     -0.037472
      4.52933      3.40772      6.96570        -0.014427     -0.001463     -0.010139
     -4.62866     -1.81119      8.16814        -0.017755      0.002097      0.001466
     -1.88970     -0.23987      8.19861        -0.016087      0.002991     -0.003150
     -1.88266     -0.29982     11.36208        -0.018194      0.003651     -0.007902
     -0.68656      5.05120      6.40206        -0.009334     -0.004252      0.000811
     -0.58520      1.94418      6.49293         0.004854     -0.006997     -0.002661
     -0.54869      1.96825      3.32593        -0.007260      0.004254     -0.012251
      0.72219     -1.93113      8.20306        -0.009083     -0.000438     -0.001878
      0.75372     -1.92808     11.41818        -0.013315      0.000875     -0.006896
      0.85845     -5.00437      8.30398        -0.017715     -0.002798      0.019248
      2.04313      0.25873      3.40078        -0.026897     -0.002221      0.000780
      4.90879      1.88159      6.47248        -0.010167     -0.003141     -0.010056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77137995 eV

  ML energy  without entropy=     -320.77137995  ML energy(sigma->0) =     -320.77137995

      MLFF:  cpu time      0.0114: real time      0.0120
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.46982809 E(eV): -.32077138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1348  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06229   -13.86429   -14.69588     0.27755    -1.11934    -0.55373
  in kB     -28.00264   -27.60837   -29.26432     0.55269    -2.22897    -1.10265
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.002     -27.608     -29.264       0.553      -2.229      -1.103
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09229      0.25365      6.51075        -0.018597     -0.011226     -0.011932
      0.43392     -3.98549      4.78875         0.063153      0.032386      0.009133
      1.52301     -3.12705      4.71967         0.144797     -0.074325      0.016414
      1.27440     -2.00606      4.76873         0.057470     -0.010338      0.001255
     -1.93267      3.53589      8.65477         0.032198     -0.032820      0.004949
      2.16415     -3.32642      5.59560         0.028577     -0.035693      0.005417
     -5.04940     -1.69039      9.73677        -0.008055     -0.008697      0.001877
     -4.23415     -3.35249      7.84041        -0.011972      0.002446     -0.006388
     -3.35907     -0.84488      7.87261        -0.010142      0.002269      0.003251
     -1.78466      0.14395      9.79062        -0.011041      0.011115     -0.002900
     -1.76974      1.36934      2.45325        -0.018904     -0.001379      0.015477
     -1.74312      1.14643      7.35515        -0.004668     -0.003677     -0.010779
     -0.92662      1.81225      4.90136         0.019687      0.000584     -0.002143
     -0.81819      3.51815      6.93421         0.001341     -0.003978      0.003015
     -0.75311     -1.32565      7.79088        -0.006888      0.000829      0.008297
     -0.53418     -1.03441     11.87993        -0.007526      0.004588     -0.008640
     -0.45157     -4.70798      4.77730        -0.011685      0.158803      0.004560
      0.69821     -3.49908      7.69173        -0.013743     -0.003046      0.009057
      0.83152      5.57565      6.67249        -0.003351     -0.005849     -0.007246
      0.78816      1.15599      2.91644        -0.001044      0.009286     -0.017123
      0.89830     -1.84329      9.81247         0.005536      0.005299     -0.001955
      0.88233      1.45904      6.86716        -0.000526     -0.002509      0.016191
      1.45578     -4.94308      9.80578         0.017646      0.001233      0.001198
      1.91423     -1.18584      7.46539        -0.004181     -0.002979     -0.002678
      1.77433     -0.36633      4.86556        -0.030845     -0.019150     -0.006589
     -2.09763      1.07716     12.20905        -0.022999      0.000839     -0.005363
     -5.86964     -1.31122      7.24399        -0.012683      0.000789      0.005223
     -1.76659      5.90639      7.25127         0.002407      0.003182      0.001055
      3.37619      1.18310      3.35325        -0.009935     -0.005333      0.047425
      3.67484      0.90545      6.63600        -0.008713     -0.005028     -0.037365
      4.52927      3.40772      6.96566        -0.014428     -0.001460     -0.010140
     -4.62870     -1.81119      8.16815        -0.017761      0.002062      0.001437
     -1.88973     -0.23986      8.19861        -0.016097      0.002991     -0.003158
     -1.88270     -0.29982     11.36206        -0.018200      0.003681     -0.007918
     -0.68658      5.05120      6.40207        -0.009316     -0.004274      0.000759
     -0.58518      1.94416      6.49292         0.004834     -0.007021     -0.002680
     -0.54871      1.96826      3.32590        -0.007245      0.004217     -0.012238
      0.72216     -1.93113      8.20306        -0.009099     -0.000435     -0.001850
      0.75369     -1.92808     11.41817        -0.013342      0.000882     -0.006881
      0.85841     -5.00438      8.30402        -0.017724     -0.002798      0.019197
      2.04307      0.25873      3.40078        -0.026773     -0.002334      0.000829
      4.90877      1.88159      6.47246        -0.010159     -0.003130     -0.010051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77185819 eV

  ML energy  without entropy=     -320.77185819  ML energy(sigma->0) =     -320.77185819

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.47203535 E(eV): -.32077186E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1349  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06404   -13.86743   -14.69498     0.27702    -1.11809    -0.55420
  in kB     -28.00613   -27.61461   -29.26253     0.55163    -2.22649    -1.10359
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.006     -27.614     -29.263       0.552      -2.227      -1.104
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09224      0.25363      6.51073        -0.018480     -0.011270     -0.011946
      0.43425     -3.98532      4.78880         0.063210      0.032305      0.009179
      1.52377     -3.12745      4.71976         0.144443     -0.073958      0.016590
      1.27561     -2.00628      4.76875         0.057195     -0.010324      0.001357
     -1.93199      3.53520      8.65487         0.032112     -0.032551      0.004963
      2.16475     -3.32717      5.59571         0.028538     -0.035536      0.005432
     -5.04943     -1.69043      9.73678        -0.008075     -0.008715      0.001853
     -4.23420     -3.35248      7.84039        -0.011961      0.002425     -0.006425
     -3.35911     -0.84488      7.87263        -0.010150      0.002261      0.003256
     -1.78470      0.14400      9.79061        -0.011040      0.011125     -0.002909
     -1.76982      1.36933      2.45331        -0.018871     -0.001366      0.015430
     -1.74314      1.14641      7.35511        -0.004688     -0.003683     -0.010790
     -0.92654      1.81225      4.90136         0.019622      0.000590     -0.002152
     -0.81819      3.51813      6.93422         0.001412     -0.003985      0.002970
     -0.75313     -1.32565      7.79092        -0.006899      0.000822      0.008295
     -0.53421     -1.03439     11.87989        -0.007541      0.004591     -0.008641
     -0.45162     -4.70736      4.77732        -0.011396      0.158578      0.004494
      0.69816     -3.49909      7.69176        -0.013742     -0.003036      0.009053
      0.83151      5.57563      6.67246        -0.003363     -0.005813     -0.007262
      0.78815      1.15603      2.91637        -0.001064      0.009167     -0.016994
      0.89832     -1.84327      9.81246         0.005519      0.005297     -0.001945
      0.88232      1.45903      6.86722        -0.000550     -0.002606      0.016110
      1.45585     -4.94307      9.80579         0.017595      0.001217      0.001183
      1.91422     -1.18585      7.46538        -0.004185     -0.002998     -0.002669
      1.77421     -0.36641      4.86553        -0.030509     -0.019179     -0.006545
     -2.09772      1.07716     12.20903        -0.022971      0.000855     -0.005370
     -5.86969     -1.31122      7.24401        -0.012693      0.000786      0.005224
     -1.76658      5.90640      7.25128         0.002382      0.003128      0.001033
      3.37615      1.18308      3.35344        -0.009930     -0.005312      0.047241
      3.67481      0.90543      6.63585        -0.008678     -0.005021     -0.037256
      4.52922      3.40771      6.96562        -0.014430     -0.001457     -0.010141
     -4.62874     -1.81118      8.16815        -0.017768      0.002026      0.001407
     -1.88977     -0.23985      8.19860        -0.016108      0.002992     -0.003166
     -1.88275     -0.29981     11.36205        -0.018206      0.003711     -0.007934
     -0.68660      5.05119      6.40207        -0.009298     -0.004297      0.000707
     -0.58517      1.94415      6.49291         0.004814     -0.007045     -0.002698
     -0.54872      1.96827      3.32587        -0.007231      0.004179     -0.012225
      0.72214     -1.93113      8.20305        -0.009115     -0.000431     -0.001823
      0.75366     -1.92808     11.41815        -0.013368      0.000888     -0.006866
      0.85837     -5.00438      8.30407        -0.017732     -0.002798      0.019146
      2.04301      0.25872      3.40078        -0.026649     -0.002447      0.000878
      4.90875      1.88158      6.47244        -0.010151     -0.003119     -0.010045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77233602 eV

  ML energy  without entropy=     -320.77233602  ML energy(sigma->0) =     -320.77233602

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.47424531 E(eV): -.32077234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1350  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06580   -13.87056   -14.69406     0.27650    -1.11685    -0.55466
  in kB     -28.00962   -27.62084   -29.26071     0.55060    -2.22401    -1.10452
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.009     -27.621     -29.261       0.551      -2.224      -1.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09220      0.25360      6.51070        -0.018362     -0.011313     -0.011958
      0.43459     -3.98515      4.78884         0.063267      0.032225      0.009225
      1.52454     -3.12784      4.71984         0.144088     -0.073589      0.016766
      1.27683     -2.00650      4.76878         0.056920     -0.010309      0.001458
     -1.93131      3.53450      8.65498         0.032025     -0.032281      0.004978
      2.16535     -3.32793      5.59583         0.028497     -0.035378      0.005447
     -5.04946     -1.69046      9.73679        -0.008094     -0.008733      0.001830
     -4.23425     -3.35247      7.84036        -0.011950      0.002405     -0.006461
     -3.35915     -0.84487      7.87264        -0.010158      0.002253      0.003260
     -1.78474      0.14404      9.79060        -0.011038      0.011134     -0.002917
     -1.76989      1.36933      2.45337        -0.018838     -0.001353      0.015382
     -1.74316      1.14640      7.35506        -0.004709     -0.003688     -0.010800
     -0.92646      1.81226      4.90135         0.019557      0.000596     -0.002162
     -0.81818      3.51811      6.93423         0.001484     -0.003992      0.002926
     -0.75316     -1.32565      7.79095        -0.006911      0.000815      0.008294
     -0.53424     -1.03437     11.87986        -0.007555      0.004594     -0.008641
     -0.45167     -4.70673      4.77734        -0.011107      0.158349      0.004429
      0.69810     -3.49911      7.69180        -0.013740     -0.003026      0.009049
      0.83150      5.57561      6.67243        -0.003375     -0.005777     -0.007279
      0.78815      1.15607      2.91631        -0.001084      0.009049     -0.016865
      0.89834     -1.84325      9.81246         0.005502      0.005295     -0.001935
      0.88232      1.45902      6.86729        -0.000575     -0.002704      0.016027
      1.45592     -4.94307      9.80579         0.017543      0.001202      0.001169
      1.91420     -1.18586      7.46537        -0.004188     -0.003018     -0.002661
      1.77409     -0.36648      4.86551        -0.030174     -0.019207     -0.006500
     -2.09781      1.07717     12.20901        -0.022943      0.000872     -0.005378
     -5.86974     -1.31122      7.24403        -0.012703      0.000783      0.005224
     -1.76658      5.90641      7.25128         0.002358      0.003075      0.001011
      3.37611      1.18306      3.35363        -0.009925     -0.005291      0.047055
      3.67477      0.90541      6.63570        -0.008644     -0.005014     -0.037146
      4.52916      3.40770      6.96558        -0.014431     -0.001454     -0.010141
     -4.62878     -1.81118      8.16815        -0.017774      0.001991      0.001378
     -1.88980     -0.23985      8.19859        -0.016119      0.002992     -0.003174
     -1.88279     -0.29980     11.36203        -0.018211      0.003741     -0.007950
     -0.68662      5.05118      6.40207        -0.009280     -0.004319      0.000655
     -0.58516      1.94413      6.49291         0.004793     -0.007070     -0.002717
     -0.54874      1.96828      3.32584        -0.007216      0.004141     -0.012211
      0.72212     -1.93113      8.20305        -0.009130     -0.000427     -0.001795
      0.75363     -1.92808     11.41814        -0.013394      0.000895     -0.006851
      0.85833     -5.00439      8.30411        -0.017740     -0.002798      0.019093
      2.04295      0.25872      3.40078        -0.026523     -0.002559      0.000926
      4.90872      1.88157      6.47241        -0.010143     -0.003107     -0.010040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77281342 eV

  ML energy  without entropy=     -320.77281342  ML energy(sigma->0) =     -320.77281342

      MLFF:  cpu time      0.0098: real time      0.0190
     LOOP+:  cpu time      0.0098: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.47645786 E(eV): -.32077281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1351  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06755   -13.87369   -14.69313     0.27600    -1.11559    -0.55513
  in kB     -28.01312   -27.62708   -29.25885     0.54960    -2.22151    -1.10545
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.013     -27.627     -29.259       0.550      -2.222      -1.105
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09215      0.25357      6.51067        -0.018244     -0.011355     -0.011970
      0.43492     -3.98497      4.78889         0.063321      0.032145      0.009271
      1.52530     -3.12823      4.71993         0.143730     -0.073218      0.016940
      1.27804     -2.00672      4.76881         0.056646     -0.010293      0.001558
     -1.93062      3.53381      8.65508         0.031938     -0.032013      0.004993
      2.16596     -3.32868      5.59594         0.028456     -0.035220      0.005462
     -5.04950     -1.69050      9.73680        -0.008114     -0.008750      0.001806
     -4.23429     -3.35246      7.84034        -0.011937      0.002384     -0.006498
     -3.35919     -0.84486      7.87265        -0.010166      0.002245      0.003265
     -1.78479      0.14409      9.79059        -0.011037      0.011144     -0.002926
     -1.76997      1.36932      2.45343        -0.018803     -0.001341      0.015334
     -1.74317      1.14638      7.35502        -0.004730     -0.003694     -0.010810
     -0.92638      1.81226      4.90134         0.019492      0.000602     -0.002172
     -0.81818      3.51810      6.93425         0.001555     -0.003999      0.002881
     -0.75319     -1.32564      7.79098        -0.006921      0.000808      0.008292
     -0.53427     -1.03435     11.87982        -0.007570      0.004597     -0.008642
     -0.45171     -4.70609      4.77735        -0.010816      0.158116      0.004364
      0.69805     -3.49912      7.69183        -0.013739     -0.003015      0.009044
      0.83148      5.57559      6.67240        -0.003388     -0.005741     -0.007295
      0.78814      1.15610      2.91624        -0.001105      0.008930     -0.016735
      0.89836     -1.84323      9.81245         0.005485      0.005294     -0.001925
      0.88232      1.45901      6.86735        -0.000599     -0.002801      0.015945
      1.45599     -4.94307      9.80580         0.017491      0.001186      0.001154
      1.91418     -1.18588      7.46536        -0.004191     -0.003038     -0.002652
      1.77396     -0.36656      4.86548        -0.029840     -0.019234     -0.006456
     -2.09791      1.07717     12.20898        -0.022914      0.000889     -0.005385
     -5.86979     -1.31121      7.24405        -0.012713      0.000779      0.005225
     -1.76657      5.90643      7.25128         0.002333      0.003021      0.000990
      3.37607      1.18304      3.35382        -0.009920     -0.005271      0.046869
      3.67474      0.90539      6.63555        -0.008609     -0.005006     -0.037035
      4.52910      3.40770      6.96554        -0.014431     -0.001451     -0.010142
     -4.62882     -1.81117      8.16816        -0.017779      0.001955      0.001348
     -1.88984     -0.23984      8.19859        -0.016129      0.002992     -0.003182
     -1.88283     -0.29979     11.36201        -0.018216      0.003771     -0.007966
     -0.68664      5.05117      6.40207        -0.009261     -0.004341      0.000602
     -0.58515      1.94412      6.49290         0.004773     -0.007094     -0.002735
     -0.54875      1.96829      3.32582        -0.007201      0.004103     -0.012196
      0.72210     -1.93113      8.20305        -0.009146     -0.000424     -0.001767
      0.75360     -1.92807     11.41812        -0.013421      0.000902     -0.006836
      0.85829     -5.00440      8.30415        -0.017747     -0.002798      0.019040
      2.04289      0.25871      3.40078        -0.026398     -0.002671      0.000974
      4.90870      1.88156      6.47239        -0.010135     -0.003095     -0.010034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77329039 eV

  ML energy  without entropy=     -320.77329039  ML energy(sigma->0) =     -320.77329039

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.47867314 E(eV): -.32077329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1352  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06940   -13.87683   -14.69220     0.27553    -1.11433    -0.55563
  in kB     -28.01680   -27.63332   -29.25699     0.54866    -2.21899    -1.10645
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.017     -27.633     -29.257       0.549      -2.219      -1.106
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09211      0.25355      6.51064        -0.018125     -0.011397     -0.011979
      0.43526     -3.98480      4.78894         0.063374      0.032066      0.009318
      1.52607     -3.12863      4.72002         0.143370     -0.072846      0.017114
      1.27926     -2.00694      4.76884         0.056372     -0.010276      0.001658
     -1.92994      3.53312      8.65519         0.031851     -0.031745      0.005008
      2.16657     -3.32944      5.59606         0.028414     -0.035061      0.005477
     -5.04953     -1.69053      9.73680        -0.008133     -0.008767      0.001783
     -4.23434     -3.35245      7.84031        -0.011925      0.002363     -0.006534
     -3.35923     -0.84485      7.87267        -0.010173      0.002237      0.003269
     -1.78483      0.14413      9.79057        -0.011036      0.011154     -0.002935
     -1.77004      1.36932      2.45349        -0.018769     -0.001328      0.015285
     -1.74319      1.14637      7.35498        -0.004751     -0.003699     -0.010820
     -0.92630      1.81226      4.90133         0.019445      0.000604     -0.002174
     -0.81817      3.51808      6.93426         0.001626     -0.004006      0.002837
     -0.75322     -1.32564      7.79102        -0.006932      0.000801      0.008290
     -0.53430     -1.03433     11.87979        -0.007584      0.004600     -0.008642
     -0.45176     -4.70546      4.77737        -0.010523      0.157879      0.004299
      0.69799     -3.49913      7.69187        -0.013738     -0.003004      0.009040
      0.83147      5.57556      6.67237        -0.003400     -0.005704     -0.007311
      0.78814      1.15614      2.91617        -0.001125      0.008810     -0.016605
      0.89838     -1.84320      9.81244         0.005467      0.005292     -0.001915
      0.88232      1.45900      6.86742        -0.000623     -0.002898      0.015862
      1.45606     -4.94306      9.80580         0.017438      0.001171      0.001140
      1.91417     -1.18589      7.46535        -0.004194     -0.003058     -0.002644
      1.77384     -0.36663      4.86545        -0.029507     -0.019260     -0.006411
     -2.09800      1.07717     12.20896        -0.022884      0.000906     -0.005392
     -5.86984     -1.31121      7.24408        -0.012723      0.000776      0.005225
     -1.76656      5.90644      7.25129         0.002309      0.002967      0.000969
      3.37603      1.18301      3.35401        -0.009914     -0.005251      0.046681
      3.67470      0.90537      6.63540        -0.008592     -0.004995     -0.036929
      4.52904      3.40769      6.96549        -0.014432     -0.001447     -0.010142
     -4.62886     -1.81117      8.16816        -0.017784      0.001918      0.001319
     -1.88988     -0.23983      8.19858        -0.016138      0.002992     -0.003191
     -1.88287     -0.29978     11.36199        -0.018221      0.003802     -0.007982
     -0.68666      5.05116      6.40207        -0.009243     -0.004364      0.000550
     -0.58514      1.94410      6.49290         0.004751     -0.007118     -0.002753
     -0.54877      1.96829      3.32579        -0.007185      0.004064     -0.012181
      0.72208     -1.93113      8.20304        -0.009162     -0.000420     -0.001739
      0.75357     -1.92807     11.41810        -0.013447      0.000909     -0.006821
      0.85825     -5.00440      8.30420        -0.017753     -0.002798      0.018986
      2.04283      0.25871      3.40078        -0.026272     -0.002782      0.001021
      4.90868      1.88156      6.47237        -0.010126     -0.003083     -0.010027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77376692 eV

  ML energy  without entropy=     -320.77376692  ML energy(sigma->0) =     -320.77376692

      MLFF:  cpu time      0.0114: real time      0.0121
     LOOP+:  cpu time      0.0114: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.48089104 E(eV): -.32077377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1353  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07116   -13.87996   -14.69124     0.27505    -1.11306    -0.55610
  in kB     -28.02031   -27.63956   -29.25508     0.54772    -2.21647    -1.10738
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.020     -27.639     -29.255       0.548      -2.216      -1.107
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09207      0.25352      6.51061        -0.018007     -0.011438     -0.011988
      0.43560     -3.98463      4.78899         0.063425      0.031987      0.009364
      1.52684     -3.12902      4.72011         0.143009     -0.072472      0.017287
      1.28047     -2.00716      4.76887         0.056098     -0.010257      0.001758
     -1.92925      3.53243      8.65530         0.031764     -0.031478      0.005022
      2.16718     -3.33019      5.59617         0.028372     -0.034902      0.005492
     -5.04956     -1.69057      9.73681        -0.008153     -0.008785      0.001759
     -4.23439     -3.35244      7.84029        -0.011912      0.002342     -0.006570
     -3.35927     -0.84484      7.87268        -0.010181      0.002228      0.003273
     -1.78488      0.14418      9.79056        -0.011034      0.011163     -0.002944
     -1.77012      1.36931      2.45355        -0.018733     -0.001315      0.015236
     -1.74321      1.14635      7.35493        -0.004772     -0.003704     -0.010829
     -0.92623      1.81226      4.90132         0.019378      0.000609     -0.002184
     -0.81817      3.51807      6.93427         0.001696     -0.004013      0.002794
     -0.75324     -1.32564      7.79105        -0.006943      0.000795      0.008288
     -0.53433     -1.03431     11.87975        -0.007598      0.004603     -0.008643
     -0.45180     -4.70482      4.77739        -0.010229      0.157638      0.004234
      0.69794     -3.49914      7.69191        -0.013737     -0.002993      0.009036
      0.83146      5.57554      6.67234        -0.003412     -0.005667     -0.007327
      0.78814      1.15618      2.91610        -0.001146      0.008690     -0.016475
      0.89841     -1.84318      9.81243         0.005450      0.005290     -0.001905
      0.88231      1.45899      6.86748        -0.000648     -0.002995      0.015779
      1.45613     -4.94306      9.80581         0.017384      0.001155      0.001125
      1.91415     -1.18590      7.46534        -0.004198     -0.003079     -0.002636
      1.77372     -0.36671      4.86543        -0.029176     -0.019284     -0.006365
     -2.09809      1.07718     12.20894        -0.022854      0.000923     -0.005399
     -5.86989     -1.31121      7.24410        -0.012732      0.000772      0.005225
     -1.76655      5.90645      7.25129         0.002284      0.002913      0.000948
      3.37599      1.18299      3.35419        -0.009908     -0.005230      0.046492
      3.67467      0.90535      6.63526        -0.008556     -0.004987     -0.036816
      4.52899      3.40769      6.96545        -0.014433     -0.001444     -0.010142
     -4.62890     -1.81116      8.16816        -0.017789      0.001882      0.001289
     -1.88992     -0.23983      8.19857        -0.016148      0.002991     -0.003200
     -1.88291     -0.29977     11.36197        -0.018225      0.003832     -0.007999
     -0.68668      5.05115      6.40207        -0.009224     -0.004387      0.000497
     -0.58513      1.94408      6.49289         0.004730     -0.007143     -0.002771
     -0.54879      1.96830      3.32576        -0.007170      0.004025     -0.012166
      0.72206     -1.93113      8.20304        -0.009178     -0.000416     -0.001711
      0.75354     -1.92807     11.41809        -0.013473      0.000916     -0.006805
      0.85821     -5.00441      8.30424        -0.017759     -0.002798      0.018932
      2.04277      0.25870      3.40079        -0.026145     -0.002893      0.001067
      4.90865      1.88155      6.47235        -0.010118     -0.003072     -0.010021
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77424301 eV

  ML energy  without entropy=     -320.77424301  ML energy(sigma->0) =     -320.77424301

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.48311171 E(eV): -.32077424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1354  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07293   -13.88309   -14.69026     0.27459    -1.11179    -0.55657
  in kB     -28.02383   -27.64579   -29.25313     0.54681    -2.21394    -1.10831
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.024     -27.646     -29.253       0.547      -2.214      -1.108
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09202      0.25349      6.51058        -0.017889     -0.011479     -0.011995
      0.43594     -3.98446      4.78904         0.063474      0.031909      0.009410
      1.52761     -3.12941      4.72021         0.142645     -0.072097      0.017459
      1.28169     -2.00738      4.76891         0.055825     -0.010238      0.001857
     -1.92857      3.53175      8.65540         0.031677     -0.031211      0.005037
      2.16779     -3.33095      5.59629         0.028329     -0.034743      0.005507
     -5.04959     -1.69060      9.73682        -0.008173     -0.008802      0.001735
     -4.23444     -3.35243      7.84026        -0.011898      0.002320     -0.006605
     -3.35932     -0.84483      7.87269        -0.010188      0.002219      0.003277
     -1.78492      0.14422      9.79055        -0.011032      0.011173     -0.002953
     -1.77019      1.36930      2.45362        -0.018698     -0.001302      0.015187
     -1.74323      1.14634      7.35489        -0.004793     -0.003710     -0.010839
     -0.92615      1.81227      4.90131         0.019311      0.000615     -0.002195
     -0.81816      3.51805      6.93428         0.001766     -0.004020      0.002750
     -0.75327     -1.32563      7.79108        -0.006954      0.000788      0.008285
     -0.53436     -1.03430     11.87972        -0.007612      0.004605     -0.008643
     -0.45184     -4.70418      4.77741        -0.009934      0.157393      0.004170
      0.69788     -3.49916      7.69194        -0.013735     -0.002982      0.009031
      0.83144      5.57552      6.67231        -0.003425     -0.005630     -0.007344
      0.78813      1.15621      2.91604        -0.001167      0.008570     -0.016345
      0.89843     -1.84316      9.81243         0.005432      0.005289     -0.001895
      0.88231      1.45898      6.86754        -0.000673     -0.003092      0.015696
      1.45620     -4.94305      9.80581         0.017329      0.001139      0.001111
      1.91413     -1.18591      7.46533        -0.004201     -0.003100     -0.002628
      1.77360     -0.36679      4.86540        -0.028845     -0.019307     -0.006320
     -2.09818      1.07718     12.20892        -0.022823      0.000940     -0.005406
     -5.86994     -1.31120      7.24412        -0.012741      0.000768      0.005225
     -1.76654      5.90646      7.25130         0.002260      0.002858      0.000927
      3.37595      1.18297      3.35438        -0.009902     -0.005210      0.046302
      3.67463      0.90533      6.63511        -0.008518     -0.004978     -0.036702
      4.52893      3.40768      6.96541        -0.014433     -0.001441     -0.010142
     -4.62894     -1.81116      8.16816        -0.017794      0.001845      0.001259
     -1.88995     -0.23982      8.19856        -0.016157      0.002991     -0.003210
     -1.88295     -0.29977     11.36195        -0.018229      0.003863     -0.008015
     -0.68670      5.05114      6.40208        -0.009206     -0.004409      0.000444
     -0.58512      1.94407      6.49288         0.004709     -0.007167     -0.002788
     -0.54880      1.96831      3.32573        -0.007154      0.003986     -0.012150
      0.72204     -1.93113      8.20303        -0.009194     -0.000412     -0.001683
      0.75351     -1.92807     11.41807        -0.013499      0.000923     -0.006790
      0.85817     -5.00442      8.30428        -0.017765     -0.002798      0.018877
      2.04271      0.25869      3.40079        -0.026018     -0.003004      0.001112
      4.90863      1.88154      6.47232        -0.010110     -0.003060     -0.010014
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77471865 eV

  ML energy  without entropy=     -320.77471865  ML energy(sigma->0) =     -320.77471865

      MLFF:  cpu time      0.0097: real time      0.0188
     LOOP+:  cpu time      0.0097: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.48533504 E(eV): -.32077472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1355  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07470   -13.88622   -14.68927     0.27415    -1.11051    -0.55704
  in kB     -28.02735   -27.65202   -29.25116     0.54592    -2.21140    -1.10925
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.027     -27.652     -29.251       0.546      -2.211      -1.109
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09198      0.25346      6.51056        -0.017770     -0.011519     -0.012000
      0.43628     -3.98428      4.78909         0.063521      0.031832      0.009457
      1.52839     -3.12980      4.72030         0.142279     -0.071720      0.017631
      1.28291     -2.00760      4.76895         0.055552     -0.010219      0.001956
     -1.92788      3.53107      8.65551         0.031590     -0.030945      0.005052
      2.16841     -3.33171      5.59641         0.028285     -0.034583      0.005522
     -5.04963     -1.69064      9.73682        -0.008192     -0.008819      0.001711
     -4.23449     -3.35242      7.84023        -0.011884      0.002298     -0.006641
     -3.35936     -0.84482      7.87271        -0.010195      0.002210      0.003281
     -1.78496      0.14427      9.79054        -0.011030      0.011182     -0.002963
     -1.77027      1.36930      2.45368        -0.018661     -0.001289      0.015137
     -1.74325      1.14632      7.35485        -0.004814     -0.003715     -0.010848
     -0.92607      1.81227      4.90130         0.019243      0.000621     -0.002205
     -0.81815      3.51803      6.93429         0.001836     -0.004027      0.002707
     -0.75330     -1.32563      7.79112        -0.006964      0.000781      0.008283
     -0.53439     -1.03428     11.87968        -0.007627      0.004608     -0.008643
     -0.45188     -4.70354      4.77742        -0.009637      0.157144      0.004105
      0.69783     -3.49917      7.69198        -0.013734     -0.002970      0.009027
      0.83143      5.57549      6.67228        -0.003437     -0.005593     -0.007360
      0.78813      1.15625      2.91597        -0.001188      0.008449     -0.016214
      0.89845     -1.84314      9.81242         0.005414      0.005287     -0.001885
      0.88231      1.45897      6.86761        -0.000697     -0.003189      0.015612
      1.45628     -4.94305      9.80581         0.017274      0.001123      0.001097
      1.91412     -1.18593      7.46532        -0.004204     -0.003121     -0.002620
      1.77349     -0.36687      4.86538        -0.028516     -0.019329     -0.006274
     -2.09828      1.07718     12.20890        -0.022791      0.000957     -0.005413
     -5.86999     -1.31120      7.24414        -0.012750      0.000764      0.005225
     -1.76653      5.90647      7.25130         0.002236      0.002803      0.000907
      3.37591      1.18295      3.35457        -0.009896     -0.005190      0.046110
      3.67460      0.90531      6.63496        -0.008480     -0.004970     -0.036586
      4.52887      3.40767      6.96537        -0.014433     -0.001437     -0.010142
     -4.62898     -1.81116      8.16817        -0.017798      0.001807      0.001229
     -1.88999     -0.23981      8.19856        -0.016165      0.002990     -0.003219
     -1.88300     -0.29976     11.36194        -0.018233      0.003894     -0.008032
     -0.68673      5.05113      6.40208        -0.009187     -0.004432      0.000392
     -0.58511      1.94405      6.49288         0.004687     -0.007191     -0.002804
     -0.54882      1.96832      3.32570        -0.007139      0.003947     -0.012134
      0.72202     -1.93113      8.20303        -0.009210     -0.000408     -0.001655
      0.75348     -1.92807     11.41806        -0.013525      0.000930     -0.006774
      0.85813     -5.00442      8.30433        -0.017770     -0.002797      0.018821
      2.04265      0.25869      3.40079        -0.025890     -0.003115      0.001157
      4.90861      1.88154      6.47230        -0.010101     -0.003048     -0.010007
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77519385 eV

  ML energy  without entropy=     -320.77519385  ML energy(sigma->0) =     -320.77519385

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.48756115 E(eV): -.32077519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1356  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07647   -13.88934   -14.68826     0.27372    -1.10923    -0.55751
  in kB     -28.03087   -27.65824   -29.24914     0.54506    -2.20884    -1.11019
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.031     -27.658     -29.249       0.545      -2.209      -1.110
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09194      0.25344      6.51053        -0.017651     -0.011558     -0.012004
      0.43663     -3.98411      4.78914         0.063567      0.031755      0.009503
      1.52917     -3.13020      4.72039         0.141911     -0.071342      0.017802
      1.28412     -2.00783      4.76899         0.055281     -0.010199      0.002052
     -1.92719      3.53039      8.65562         0.031502     -0.030680      0.005067
      2.16903     -3.33247      5.59653         0.028240     -0.034423      0.005538
     -5.04966     -1.69067      9.73683        -0.008211     -0.008836      0.001688
     -4.23453     -3.35241      7.84020        -0.011870      0.002276     -0.006676
     -3.35940     -0.84481      7.87272        -0.010202      0.002201      0.003284
     -1.78501      0.14431      9.79053        -0.011028      0.011191     -0.002972
     -1.77035      1.36929      2.45374        -0.018625     -0.001276      0.015086
     -1.74327      1.14631      7.35480        -0.004835     -0.003720     -0.010857
     -0.92599      1.81227      4.90129         0.019175      0.000626     -0.002215
     -0.81815      3.51802      6.93430         0.001906     -0.004033      0.002664
     -0.75333     -1.32563      7.79115        -0.006975      0.000774      0.008280
     -0.53442     -1.03426     11.87965        -0.007641      0.004611     -0.008643
     -0.45193     -4.70290      4.77744        -0.009339      0.156890      0.004041
      0.69777     -3.49918      7.69202        -0.013732     -0.002959      0.009022
      0.83142      5.57547      6.67225        -0.003449     -0.005555     -0.007376
      0.78812      1.15628      2.91590        -0.001209      0.008328     -0.016084
      0.89847     -1.84312      9.81241         0.005396      0.005286     -0.001875
      0.88231      1.45895      6.86767        -0.000722     -0.003285      0.015529
      1.45635     -4.94304      9.80582         0.017218      0.001106      0.001082
      1.91410     -1.18594      7.46531        -0.004207     -0.003142     -0.002612
      1.77337     -0.36695      4.86535        -0.028188     -0.019349     -0.006228
     -2.09837      1.07719     12.20887        -0.022759      0.000974     -0.005420
     -5.87004     -1.31120      7.24416        -0.012758      0.000759      0.005225
     -1.76652      5.90649      7.25130         0.002212      0.002748      0.000887
      3.37587      1.18293      3.35476        -0.009889     -0.005170      0.045918
      3.67456      0.90529      6.63481        -0.008442     -0.004962     -0.036470
      4.52881      3.40767      6.96533        -0.014433     -0.001434     -0.010142
     -4.62903     -1.81115      8.16817        -0.017801      0.001770      0.001198
     -1.89003     -0.23981      8.19855        -0.016175      0.002990     -0.003228
     -1.88304     -0.29975     11.36192        -0.018236      0.003924     -0.008049
     -0.68675      5.05112      6.40208        -0.009168     -0.004455      0.000339
     -0.58510      1.94403      6.49287         0.004665     -0.007216     -0.002821
     -0.54884      1.96833      3.32568        -0.007123      0.003907     -0.012117
      0.72200     -1.93113      8.20303        -0.009226     -0.000404     -0.001626
      0.75345     -1.92806     11.41804        -0.013551      0.000937     -0.006758
      0.85808     -5.00443      8.30437        -0.017775     -0.002797      0.018765
      2.04259      0.25868      3.40079        -0.025762     -0.003225      0.001202
      4.90858      1.88153      6.47228        -0.010092     -0.003035     -0.009999
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77566858 eV

  ML energy  without entropy=     -320.77566858  ML energy(sigma->0) =     -320.77566858

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.48978996 E(eV): -.32077567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1357  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07824   -13.89246   -14.68722     0.27330    -1.10794    -0.55799
  in kB     -28.03439   -27.66446   -29.24709     0.54423    -2.20626    -1.11114
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.034     -27.664     -29.247       0.544      -2.206      -1.111
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09189      0.25341      6.51050        -0.017532     -0.011597     -0.012007
      0.43698     -3.98394      4.78920         0.063611      0.031678      0.009550
      1.52994     -3.13059      4.72049         0.141542     -0.070962      0.017972
      1.28534     -2.00805      4.76903         0.055012     -0.010178      0.002147
     -1.92650      3.52971      8.65573         0.031414     -0.030415      0.005082
      2.16964     -3.33322      5.59665         0.028195     -0.034262      0.005553
     -5.04969     -1.69071      9.73684        -0.008231     -0.008853      0.001664
     -4.23458     -3.35240      7.84018        -0.011855      0.002254     -0.006711
     -3.35944     -0.84480      7.87273        -0.010208      0.002192      0.003288
     -1.78506      0.14436      9.79051        -0.011026      0.011199     -0.002981
     -1.77042      1.36929      2.45380        -0.018587     -0.001263      0.015035
     -1.74329      1.14629      7.35476        -0.004855     -0.003725     -0.010866
     -0.92591      1.81227      4.90129         0.019106      0.000632     -0.002224
     -0.81814      3.51800      6.93432         0.001975     -0.004040      0.002622
     -0.75336     -1.32562      7.79118        -0.006985      0.000768      0.008277
     -0.53446     -1.03424     11.87961        -0.007655      0.004614     -0.008642
     -0.45196     -4.70225      4.77746        -0.009039      0.156633      0.003976
      0.69772     -3.49919      7.69205        -0.013731     -0.002948      0.009018
      0.83140      5.57545      6.67222        -0.003462     -0.005517     -0.007392
      0.78812      1.15632      2.91584        -0.001230      0.008206     -0.015953
      0.89850     -1.84310      9.81240         0.005378      0.005285     -0.001864
      0.88230      1.45894      6.86774        -0.000747     -0.003382      0.015445
      1.45642     -4.94304      9.80582         0.017161      0.001090      0.001067
      1.91408     -1.18595      7.46530        -0.004210     -0.003163     -0.002605
      1.77325     -0.36703      4.86532        -0.027861     -0.019369     -0.006182
     -2.09846      1.07719     12.20885        -0.022726      0.000992     -0.005427
     -5.87010     -1.31120      7.24418        -0.012766      0.000755      0.005225
     -1.76651      5.90650      7.25131         0.002187      0.002693      0.000867
      3.37583      1.18291      3.35495        -0.009882     -0.005150      0.045725
      3.67453      0.90527      6.63466        -0.008405     -0.004954     -0.036352
      4.52875      3.40766      6.96529        -0.014433     -0.001430     -0.010142
     -4.62907     -1.81115      8.16817        -0.017805      0.001732      0.001168
     -1.89007     -0.23980      8.19854        -0.016186      0.002991     -0.003235
     -1.88308     -0.29974     11.36190        -0.018239      0.003955     -0.008066
     -0.68677      5.05111      6.40208        -0.009149     -0.004478      0.000286
     -0.58509      1.94402      6.49286         0.004643     -0.007240     -0.002838
     -0.54885      1.96834      3.32565        -0.007107      0.003867     -0.012100
      0.72198     -1.93114      8.20302        -0.009242     -0.000399     -0.001598
      0.75342     -1.92806     11.41803        -0.013577      0.000944     -0.006742
      0.85804     -5.00443      8.30442        -0.017779     -0.002796      0.018708
      2.04252      0.25867      3.40080        -0.025633     -0.003335      0.001245
      4.90856      1.88152      6.47225        -0.010082     -0.003023     -0.009991
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77614286 eV

  ML energy  without entropy=     -320.77614286  ML energy(sigma->0) =     -320.77614286

      MLFF:  cpu time      0.0101: real time      0.0219
     LOOP+:  cpu time      0.0102: real time      0.0220

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.49202159 E(eV): -.32077614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1358  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08000   -13.89557   -14.68617     0.27289    -1.10664    -0.55847
  in kB     -28.03791   -27.67065   -29.24499     0.54342    -2.20368    -1.11210
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.038     -27.671     -29.245       0.543      -2.204      -1.112
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09185      0.25338      6.51047        -0.017412     -0.011635     -0.012008
      0.43733     -3.98376      4.78925         0.063653      0.031603      0.009596
      1.53072     -3.13098      4.72059         0.141171     -0.070582      0.018141
      1.28656     -2.00827      4.76908         0.054744     -0.010157      0.002240
     -1.92580      3.52903      8.65584         0.031327     -0.030152      0.005097
      2.17027     -3.33398      5.59677         0.028149     -0.034101      0.005568
     -5.04973     -1.69075      9.73685        -0.008250     -0.008870      0.001640
     -4.23463     -3.35239      7.84015        -0.011840      0.002232     -0.006745
     -3.35948     -0.84479      7.87275        -0.010215      0.002182      0.003291
     -1.78510      0.14440      9.79050        -0.011023      0.011208     -0.002991
     -1.77050      1.36928      2.45386        -0.018549     -0.001250      0.014984
     -1.74331      1.14628      7.35471        -0.004876     -0.003730     -0.010875
     -0.92583      1.81228      4.90128         0.019037      0.000637     -0.002233
     -0.81813      3.51798      6.93433         0.002044     -0.004047      0.002580
     -0.75339     -1.32562      7.79122        -0.006995      0.000761      0.008274
     -0.53449     -1.03422     11.87958        -0.007669      0.004616     -0.008642
     -0.45200     -4.70161      4.77748        -0.008739      0.156373      0.003912
      0.69766     -3.49920      7.69209        -0.013729     -0.002936      0.009013
      0.83139      5.57542      6.67219        -0.003475     -0.005479     -0.007408
      0.78811      1.15635      2.91577        -0.001251      0.008085     -0.015822
      0.89852     -1.84308      9.81239         0.005359      0.005284     -0.001854
      0.88230      1.45893      6.86780        -0.000772     -0.003478      0.015361
      1.45649     -4.94303      9.80583         0.017103      0.001073      0.001053
      1.91406     -1.18596      7.46528        -0.004213     -0.003184     -0.002598
      1.77313     -0.36711      4.86530        -0.027536     -0.019387     -0.006136
     -2.09856      1.07720     12.20883        -0.022692      0.001009     -0.005433
     -5.87015     -1.31119      7.24420        -0.012774      0.000750      0.005224
     -1.76650      5.90651      7.25131         0.002163      0.002638      0.000848
      3.37579      1.18289      3.35514        -0.009875     -0.005131      0.045530
      3.67449      0.90525      6.63451        -0.008368     -0.004946     -0.036234
      4.52869      3.40766      6.96525        -0.014433     -0.001426     -0.010141
     -4.62911     -1.81114      8.16818        -0.017808      0.001693      0.001137
     -1.89010     -0.23979      8.19853        -0.016197      0.002992     -0.003242
     -1.88312     -0.29973     11.36188        -0.018242      0.003986     -0.008083
     -0.68679      5.05110      6.40208        -0.009130     -0.004502      0.000232
     -0.58508      1.94400      6.49286         0.004620     -0.007264     -0.002855
     -0.54887      1.96835      3.32562        -0.007091      0.003827     -0.012083
      0.72195     -1.93114      8.20302        -0.009258     -0.000395     -0.001569
      0.75338     -1.92806     11.41801        -0.013603      0.000952     -0.006726
      0.85800     -5.00444      8.30446        -0.017782     -0.002795      0.018651
      2.04246      0.25867      3.40080        -0.025504     -0.003444      0.001288
      4.90854      1.88152      6.47223        -0.010072     -0.003010     -0.009983
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77661604 eV

  ML energy  without entropy=     -320.77661604  ML energy(sigma->0) =     -320.77661604

      MLFF:  cpu time      0.0160: real time      0.0163
     LOOP+:  cpu time      0.0160: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.49425299 E(eV): -.32077662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1359  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08176   -13.89867   -14.68510     0.27250    -1.10533    -0.55896
  in kB     -28.04141   -27.67683   -29.24286     0.54264    -2.20108    -1.11306
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.041     -27.677     -29.243       0.543      -2.201      -1.113
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09181      0.25335      6.51044        -0.017293     -0.011672     -0.012008
      0.43768     -3.98359      4.78930         0.063693      0.031528      0.009642
      1.53150     -3.13137      4.72069         0.140799     -0.070202      0.018309
      1.28777     -2.00850      4.76912         0.054479     -0.010135      0.002331
     -1.92511      3.52836      8.65596         0.031239     -0.029890      0.005112
      2.17089     -3.33474      5.59690         0.028102     -0.033939      0.005584
     -5.04976     -1.69078      9.73685        -0.008269     -0.008887      0.001616
     -4.23468     -3.35238      7.84012        -0.011824      0.002210     -0.006779
     -3.35952     -0.84478      7.87276        -0.010221      0.002172      0.003294
     -1.78515      0.14445      9.79049        -0.011021      0.011217     -0.003000
     -1.77058      1.36928      2.45393        -0.018511     -0.001236      0.014932
     -1.74333      1.14626      7.35467        -0.004897     -0.003735     -0.010884
     -0.92575      1.81228      4.90127         0.018967      0.000643     -0.002242
     -0.81812      3.51797      6.93434         0.002113     -0.004054      0.002538
     -0.75342     -1.32562      7.79125        -0.007005      0.000755      0.008270
     -0.53452     -1.03420     11.87954        -0.007683      0.004619     -0.008641
     -0.45204     -4.70096      4.77749        -0.008438      0.156109      0.003849
      0.69760     -3.49922      7.69213        -0.013727     -0.002925      0.009008
      0.83137      5.57540      6.67216        -0.003487     -0.005441     -0.007425
      0.78811      1.15638      2.91570        -0.001272      0.007963     -0.015692
      0.89854     -1.84305      9.81239         0.005341      0.005283     -0.001844
      0.88230      1.45891      6.86786        -0.000797     -0.003573      0.015277
      1.45656     -4.94303      9.80583         0.017045      0.001057      0.001038
      1.91405     -1.18598      7.46527        -0.004216     -0.003206     -0.002590
      1.77302     -0.36719      4.86527        -0.027213     -0.019403     -0.006089
     -2.09865      1.07720     12.20881        -0.022658      0.001026     -0.005440
     -5.87020     -1.31119      7.24423        -0.012782      0.000745      0.005224
     -1.76649      5.90652      7.25131         0.002139      0.002582      0.000829
      3.37575      1.18287      3.35533        -0.009867     -0.005111      0.045335
      3.67446      0.90523      6.63436        -0.008330     -0.004938     -0.036114
      4.52863      3.40765      6.96520        -0.014433     -0.001422     -0.010141
     -4.62915     -1.81114      8.16818        -0.017810      0.001655      0.001107
     -1.89014     -0.23979      8.19853        -0.016209      0.002993     -0.003247
     -1.88317     -0.29972     11.36186        -0.018244      0.004017     -0.008100
     -0.68681      5.05108      6.40208        -0.009111     -0.004525      0.000179
     -0.58506      1.94398      6.49285         0.004597     -0.007288     -0.002871
     -0.54889      1.96836      3.32559        -0.007075      0.003786     -0.012065
      0.72193     -1.93114      8.20301        -0.009274     -0.000391     -0.001541
      0.75335     -1.92806     11.41799        -0.013628      0.000959     -0.006710
      0.85796     -5.00445      8.30450        -0.017785     -0.002795      0.018593
      2.04240      0.25866      3.40080        -0.025375     -0.003553      0.001330
      4.90851      1.88151      6.47221        -0.010062     -0.002997     -0.009974
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77708757 eV

  ML energy  without entropy=     -320.77708757  ML energy(sigma->0) =     -320.77708757

      MLFF:  cpu time      0.0144: real time      0.0269
     LOOP+:  cpu time      0.0144: real time      0.0269

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.49648157 E(eV): -.32077709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1360  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08351   -13.90176   -14.68402     0.27212    -1.10402    -0.55944
  in kB     -28.04489   -27.68297   -29.24070     0.54188    -2.19848    -1.11404
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.045     -27.683     -29.241       0.542      -2.198      -1.114
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09176      0.25332      6.51041        -0.017173     -0.011708     -0.012006
      0.43803     -3.98341      4.78935         0.063731      0.031454      0.009689
      1.53228     -3.13176      4.72079         0.140427     -0.069823      0.018475
      1.28898     -2.00872      4.76917         0.054215     -0.010112      0.002420
     -1.92442      3.52770      8.65607         0.031152     -0.029630      0.005127
      2.17151     -3.33549      5.59702         0.028055     -0.033778      0.005600
     -5.04980     -1.69082      9.73686        -0.008288     -0.008904      0.001592
     -4.23473     -3.35238      7.84009        -0.011808      0.002187     -0.006813
     -3.35957     -0.84478      7.87277        -0.010227      0.002162      0.003297
     -1.78519      0.14450      9.79048        -0.011018      0.011225     -0.003009
     -1.77065      1.36927      2.45399        -0.018472     -0.001223      0.014880
     -1.74335      1.14625      7.35462        -0.004918     -0.003740     -0.010892
     -0.92567      1.81228      4.90126         0.018898      0.000648     -0.002250
     -0.81811      3.51795      6.93435         0.002181     -0.004061      0.002497
     -0.75344     -1.32561      7.79129        -0.007015      0.000749      0.008267
     -0.53455     -1.03418     11.87950        -0.007696      0.004621     -0.008640
     -0.45208     -4.70031      4.77751        -0.008136      0.155841      0.003785
      0.69754     -3.49923      7.69217        -0.013725     -0.002914      0.009003
      0.83136      5.57538      6.67213        -0.003500     -0.005402     -0.007441
      0.78810      1.15642      2.91564        -0.001294      0.007842     -0.015561
      0.89856     -1.84303      9.81238         0.005322      0.005282     -0.001834
      0.88229      1.45890      6.86793        -0.000822     -0.003668      0.015194
      1.45663     -4.94302      9.80584         0.016987      0.001040      0.001023
      1.91403     -1.18599      7.46526        -0.004218     -0.003227     -0.002583
      1.77290     -0.36727      4.86525        -0.026891     -0.019418     -0.006043
     -2.09874      1.07720     12.20879        -0.022623      0.001044     -0.005446
     -5.87025     -1.31119      7.24425        -0.012790      0.000740      0.005223
     -1.76648      5.90653      7.25132         0.002115      0.002526      0.000810
      3.37571      1.18284      3.35552        -0.009859     -0.005092      0.045139
      3.67442      0.90521      6.63421        -0.008293     -0.004931     -0.035994
      4.52857      3.40765      6.96516        -0.014432     -0.001418     -0.010140
     -4.62919     -1.81113      8.16818        -0.017812      0.001616      0.001076
     -1.89018     -0.23978      8.19852        -0.016222      0.002995     -0.003252
     -1.88321     -0.29971     11.36184        -0.018246      0.004048     -0.008117
     -0.68683      5.05107      6.40208        -0.009092     -0.004548      0.000126
     -0.58505      1.94397      6.49284         0.004574     -0.007312     -0.002888
     -0.54890      1.96837      3.32556        -0.007059      0.003746     -0.012047
      0.72191     -1.93114      8.20301        -0.009290     -0.000386     -0.001512
      0.75332     -1.92806     11.41798        -0.013653      0.000967     -0.006694
      0.85792     -5.00445      8.30455        -0.017788     -0.002794      0.018534
      2.04234      0.25865      3.40081        -0.025246     -0.003661      0.001372
      4.90849      1.88150      6.47218        -0.010051     -0.002983     -0.009965
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77755744 eV

  ML energy  without entropy=     -320.77755744  ML energy(sigma->0) =     -320.77755744

      MLFF:  cpu time      0.0168: real time      0.0268
     LOOP+:  cpu time      0.0168: real time      0.0268

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.49870733 E(eV): -.32077756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1361  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08528   -13.90484   -14.68294     0.27177    -1.10273    -0.55991
  in kB     -28.04842   -27.68911   -29.23856     0.54118    -2.19589    -1.11496
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.048     -27.689     -29.239       0.541      -2.196      -1.115
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09172      0.25329      6.51038        -0.017053     -0.011744     -0.012003
      0.43838     -3.98324      4.78941         0.063767      0.031381      0.009735
      1.53306     -3.13215      4.72089         0.140054     -0.069443      0.018639
      1.29019     -2.00895      4.76922         0.053945     -0.010084      0.002516
     -1.92373      3.52703      8.65618         0.031065     -0.029371      0.005143
      2.17213     -3.33624      5.59714         0.028008     -0.033616      0.005615
     -5.04983     -1.69086      9.73687        -0.008307     -0.008920      0.001567
     -4.23478     -3.35237      7.84007        -0.011792      0.002165     -0.006846
     -3.35961     -0.84477      7.87279        -0.010233      0.002152      0.003299
     -1.78524      0.14454      9.79046        -0.011015      0.011233     -0.003018
     -1.77073      1.36927      2.45405        -0.018433     -0.001210      0.014827
     -1.74337      1.14623      7.35458        -0.004938     -0.003745     -0.010900
     -0.92559      1.81228      4.90125         0.018828      0.000654     -0.002259
     -0.81810      3.51793      6.93436         0.002249     -0.004067      0.002456
     -0.75347     -1.32561      7.79132        -0.007025      0.000743      0.008263
     -0.53458     -1.03416     11.87947        -0.007710      0.004624     -0.008639
     -0.45211     -4.69966      4.77752        -0.007834      0.155571      0.003723
      0.69749     -3.49924      7.69220        -0.013723     -0.002903      0.008998
      0.83134      5.57536      6.67210        -0.003512     -0.005364     -0.007457
      0.78810      1.15645      2.91557        -0.001315      0.007720     -0.015431
      0.89858     -1.84301      9.81237         0.005303      0.005281     -0.001823
      0.88229      1.45888      6.86799        -0.000848     -0.003763      0.015110
      1.45670     -4.94302      9.80584         0.016928      0.001023      0.001008
      1.91401     -1.18600      7.46525        -0.004221     -0.003249     -0.002576
      1.77279     -0.36735      4.86522        -0.026572     -0.019432     -0.005997
     -2.09884      1.07721     12.20876        -0.022587      0.001061     -0.005452
     -5.87031     -1.31118      7.24427        -0.012797      0.000735      0.005222
     -1.76647      5.90654      7.25132         0.002092      0.002470      0.000791
      3.37567      1.18282      3.35571        -0.009851     -0.005073      0.044943
      3.67439      0.90519      6.63406        -0.008256     -0.004923     -0.035873
      4.52851      3.40764      6.96512        -0.014432     -0.001414     -0.010139
     -4.62924     -1.81113      8.16818        -0.017814      0.001577      0.001046
     -1.89022     -0.23977      8.19851        -0.016227      0.002993     -0.003265
     -1.88325     -0.29970     11.36182        -0.018247      0.004079     -0.008134
     -0.68686      5.05106      6.40208        -0.009073     -0.004571      0.000074
     -0.58504      1.94395      6.49284         0.004550     -0.007336     -0.002904
     -0.54892      1.96838      3.32553        -0.007042      0.003705     -0.012028
      0.72189     -1.93114      8.20301        -0.009306     -0.000382     -0.001484
      0.75329     -1.92805     11.41796        -0.013678      0.000974     -0.006678
      0.85787     -5.00446      8.30459        -0.017790     -0.002793      0.018475
      2.04228      0.25864      3.40081        -0.025116     -0.003769      0.001413
      4.90847      1.88149      6.47216        -0.010040     -0.002970     -0.009956
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77802566 eV

  ML energy  without entropy=     -320.77802566  ML energy(sigma->0) =     -320.77802566

      MLFF:  cpu time      0.0123: real time      0.0167
     LOOP+:  cpu time      0.0123: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.50093028 E(eV): -.32077803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1362  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08702   -13.90791   -14.68182     0.27142    -1.10141    -0.56040
  in kB     -28.05189   -27.69521   -29.23633     0.54048    -2.19327    -1.11594
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.052     -27.695     -29.236       0.540      -2.193      -1.116
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09168      0.25327      6.51035        -0.016934     -0.011779     -0.011999
      0.43873     -3.98306      4.78946         0.063802      0.031309      0.009781
      1.53384     -3.13254      4.72099         0.139680     -0.069063      0.018803
      1.29139     -2.00917      4.76928         0.053684     -0.010060      0.002602
     -1.92303      3.52637      8.65630         0.030978     -0.029114      0.005158
      2.17276     -3.33699      5.59727         0.027959     -0.033455      0.005631
     -5.04987     -1.69089      9.73687        -0.008326     -0.008937      0.001543
     -4.23483     -3.35236      7.84004        -0.011775      0.002142     -0.006879
     -3.35965     -0.84476      7.87280        -0.010238      0.002142      0.003302
     -1.78528      0.14459      9.79045        -0.011012      0.011241     -0.003028
     -1.77081      1.36926      2.45411        -0.018393     -0.001196      0.014775
     -1.74339      1.14621      7.35453        -0.004959     -0.003749     -0.010908
     -0.92552      1.81229      4.90124         0.018757      0.000659     -0.002267
     -0.81810      3.51792      6.93437         0.002316     -0.004074      0.002415
     -0.75350     -1.32561      7.79136        -0.007035      0.000737      0.008259
     -0.53461     -1.03414     11.87943        -0.007724      0.004626     -0.008638
     -0.45215     -4.69901      4.77754        -0.007531      0.155297      0.003660
      0.69743     -3.49925      7.69224        -0.013721     -0.002892      0.008993
      0.83133      5.57533      6.67207        -0.003525     -0.005325     -0.007473
      0.78809      1.15648      2.91551        -0.001336      0.007598     -0.015301
      0.89861     -1.84299      9.81236         0.005285      0.005280     -0.001813
      0.88229      1.45887      6.86806        -0.000873     -0.003857      0.015026
      1.45677     -4.94301      9.80585         0.016868      0.001007      0.000994
      1.91399     -1.18602      7.46524        -0.004224     -0.003271     -0.002570
      1.77268     -0.36743      4.86520        -0.026255     -0.019445     -0.005950
     -2.09893      1.07721     12.20874        -0.022551      0.001078     -0.005459
     -5.87036     -1.31118      7.24429        -0.012804      0.000730      0.005221
     -1.76646      5.90655      7.25132         0.002068      0.002415      0.000773
      3.37562      1.18280      3.35589        -0.009843     -0.005054      0.044746
      3.67435      0.90517      6.63391        -0.008219     -0.004916     -0.035751
      4.52845      3.40763      6.96508        -0.014431     -0.001410     -0.010138
     -4.62928     -1.81113      8.16819        -0.017815      0.001538      0.001015
     -1.89026     -0.23976      8.19850        -0.016240      0.002995     -0.003269
     -1.88330     -0.29969     11.36180        -0.018248      0.004110     -0.008151
     -0.68688      5.05105      6.40208        -0.009054     -0.004595      0.000021
     -0.58503      1.94393      6.49283         0.004526     -0.007360     -0.002920
     -0.54894      1.96839      3.32551        -0.007026      0.003664     -0.012010
      0.72187     -1.93114      8.20300        -0.009322     -0.000377     -0.001456
      0.75326     -1.92805     11.41795        -0.013703      0.000982     -0.006661
      0.85783     -5.00447      8.30464        -0.017791     -0.002792      0.018416
      2.04222      0.25863      3.40081        -0.024987     -0.003875      0.001452
      4.90844      1.88149      6.47213        -0.010028     -0.002956     -0.009947
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77849222 eV

  ML energy  without entropy=     -320.77849222  ML energy(sigma->0) =     -320.77849222

      MLFF:  cpu time      0.0106: real time      0.0229
     LOOP+:  cpu time      0.0106: real time      0.0229

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.50315039 E(eV): -.32077849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1363  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08876   -13.91096   -14.68069     0.27108    -1.10009    -0.56089
  in kB     -28.05536   -27.70129   -29.23408     0.53981    -2.19065    -1.11691
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.055     -27.701     -29.234       0.540      -2.191      -1.117
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09164      0.25324      6.51032        -0.016814     -0.011813     -0.011993
      0.43909     -3.98289      4.78952         0.063835      0.031238      0.009827
      1.53462     -3.13292      4.72109         0.139306     -0.068682      0.018965
      1.29259     -2.00940      4.76933         0.053425     -0.010034      0.002688
     -1.92234      3.52572      8.65641         0.030891     -0.028859      0.005173
      2.17338     -3.33774      5.59739         0.027910     -0.033293      0.005647
     -5.04990     -1.69093      9.73688        -0.008345     -0.008953      0.001519
     -4.23488     -3.35235      7.84001        -0.011757      0.002119     -0.006912
     -3.35969     -0.84475      7.87281        -0.010244      0.002131      0.003304
     -1.78533      0.14464      9.79044        -0.011009      0.011249     -0.003037
     -1.77089      1.36926      2.45418        -0.018353     -0.001183      0.014721
     -1.74341      1.14620      7.35449        -0.004979     -0.003754     -0.010915
     -0.92544      1.81229      4.90123         0.018687      0.000664     -0.002275
     -0.81809      3.51790      6.93438         0.002382     -0.004080      0.002375
     -0.75353     -1.32560      7.79139        -0.007045      0.000731      0.008255
     -0.53465     -1.03412     11.87940        -0.007737      0.004628     -0.008637
     -0.45218     -4.69836      4.77756        -0.007228      0.155020      0.003598
      0.69737     -3.49926      7.69228        -0.013719     -0.002881      0.008987
      0.83132      5.57531      6.67204        -0.003537     -0.005286     -0.007489
      0.78809      1.15652      2.91544        -0.001358      0.007477     -0.015172
      0.89863     -1.84297      9.81236         0.005266      0.005279     -0.001803
      0.88228      1.45885      6.86812        -0.000898     -0.003951      0.014943
      1.45684     -4.94301      9.80585         0.016808      0.000990      0.000979
      1.91398     -1.18603      7.46523        -0.004226     -0.003293     -0.002563
      1.77257     -0.36751      4.86517        -0.025940     -0.019456     -0.005904
     -2.09903      1.07722     12.20872        -0.022515      0.001096     -0.005465
     -5.87041     -1.31118      7.24431        -0.012810      0.000725      0.005220
     -1.76646      5.90656      7.25133         0.002044      0.002359      0.000755
      3.37558      1.18278      3.35608        -0.009834     -0.005035      0.044549
      3.67432      0.90515      6.63376        -0.008182     -0.004908     -0.035629
      4.52839      3.40763      6.96504        -0.014430     -0.001406     -0.010137
     -4.62932     -1.81112      8.16819        -0.017816      0.001499      0.000985
     -1.89029     -0.23976      8.19850        -0.016252      0.002997     -0.003274
     -1.88334     -0.29968     11.36178        -0.018249      0.004141     -0.008169
     -0.68690      5.05104      6.40208        -0.009035     -0.004618     -0.000032
     -0.58502      1.94391      6.49282         0.004502     -0.007383     -0.002936
     -0.54895      1.96840      3.32548        -0.007010      0.003623     -0.011990
      0.72184     -1.93114      8.20300        -0.009339     -0.000373     -0.001427
      0.75322     -1.92805     11.41793        -0.013728      0.000990     -0.006645
      0.85779     -5.00447      8.30468        -0.017792     -0.002791      0.018356
      2.04216      0.25862      3.40082        -0.024858     -0.003981      0.001491
      4.90842      1.88148      6.47211        -0.010017     -0.002942     -0.009937
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77895714 eV

  ML energy  without entropy=     -320.77895714  ML energy(sigma->0) =     -320.77895714

      MLFF:  cpu time      0.0106: real time      0.0128
     LOOP+:  cpu time      0.0106: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.50536772 E(eV): -.32077896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1364  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09048   -13.91400   -14.67954     0.27075    -1.09877    -0.56139
  in kB     -28.05878   -27.70734   -29.23178     0.53916    -2.18801    -1.11791
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.059     -27.707     -29.232       0.539      -2.188      -1.118
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09160      0.25321      6.51029        -0.016695     -0.011846     -0.011985
      0.43944     -3.98271      4.78957         0.063866      0.031167      0.009872
      1.53540     -3.13331      4.72120         0.138931     -0.068302      0.019125
      1.29379     -2.00962      4.76939         0.053166     -0.010008      0.002773
     -1.92165      3.52507      8.65653         0.030805     -0.028605      0.005188
      2.17400     -3.33849      5.59752         0.027858     -0.033131      0.005664
     -5.04993     -1.69097      9.73689        -0.008363     -0.008969      0.001495
     -4.23493     -3.35234      7.83998        -0.011739      0.002096     -0.006944
     -3.35974     -0.84474      7.87283        -0.010249      0.002121      0.003307
     -1.78538      0.14468      9.79043        -0.011006      0.011257     -0.003046
     -1.77096      1.36925      2.45424        -0.018312     -0.001169      0.014668
     -1.74343      1.14618      7.35444        -0.004999     -0.003758     -0.010923
     -0.92536      1.81229      4.90122         0.018616      0.000670     -0.002282
     -0.81808      3.51788      6.93439         0.002449     -0.004087      0.002336
     -0.75356     -1.32560      7.79142        -0.007055      0.000726      0.008251
     -0.53468     -1.03411     11.87936        -0.007750      0.004630     -0.008635
     -0.45221     -4.69771      4.77757        -0.006925      0.154740      0.003536
      0.69732     -3.49928      7.69232        -0.013716     -0.002869      0.008982
      0.83130      5.57529      6.67201        -0.003550     -0.005247     -0.007505
      0.78808      1.15655      2.91538        -0.001380      0.007355     -0.015043
      0.89865     -1.84294      9.81235         0.005246      0.005279     -0.001793
      0.88228      1.45884      6.86818        -0.000923     -0.004044      0.014859
      1.45691     -4.94301      9.80585         0.016747      0.000973      0.000964
      1.91396     -1.18604      7.46522        -0.004229     -0.003315     -0.002556
      1.77246     -0.36759      4.86515        -0.025627     -0.019467     -0.005857
     -2.09912      1.07722     12.20869        -0.022478      0.001113     -0.005470
     -5.87047     -1.31117      7.24433        -0.012816      0.000719      0.005219
     -1.76645      5.90657      7.25133         0.002021      0.002303      0.000738
      3.37554      1.18276      3.35627        -0.009825     -0.005017      0.044351
      3.67429      0.90513      6.63361        -0.008145     -0.004901     -0.035506
      4.52833      3.40762      6.96499        -0.014429     -0.001402     -0.010135
     -4.62936     -1.81112      8.16819        -0.017817      0.001459      0.000954
     -1.89033     -0.23975      8.19849        -0.016264      0.002998     -0.003278
     -1.88338     -0.29967     11.36176        -0.018250      0.004172     -0.008186
     -0.68692      5.05103      6.40208        -0.009015     -0.004642     -0.000085
     -0.58501      1.94390      6.49282         0.004477     -0.007407     -0.002952
     -0.54897      1.96840      3.32545        -0.006993      0.003582     -0.011971
      0.72182     -1.93114      8.20300        -0.009355     -0.000368     -0.001399
      0.75319     -1.92805     11.41791        -0.013753      0.000997     -0.006628
      0.85775     -5.00448      8.30472        -0.017792     -0.002789      0.018295
      2.04210      0.25861      3.40082        -0.024728     -0.004086      0.001529
      4.90839      1.88147      6.47209        -0.010003     -0.002929     -0.009928
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77942041 eV

  ML energy  without entropy=     -320.77942041  ML energy(sigma->0) =     -320.77942041

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.50758228 E(eV): -.32077942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1365  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09222   -13.91703   -14.67838     0.27045    -1.09745    -0.56188
  in kB     -28.06224   -27.71337   -29.22947     0.53855    -2.18537    -1.11888
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.062     -27.713     -29.229       0.538      -2.185      -1.119
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09155      0.25318      6.51026        -0.016575     -0.011879     -0.011977
      0.43980     -3.98254      4.78962         0.063894      0.031098      0.009918
      1.53618     -3.13369      4.72131         0.138556     -0.067921      0.019284
      1.29499     -2.00985      4.76945         0.052909     -0.009980      0.002858
     -1.92096      3.52442      8.65664         0.030718     -0.028353      0.005203
      2.17463     -3.33923      5.59765         0.027808     -0.032969      0.005681
     -5.04997     -1.69101      9.73689        -0.008382     -0.008986      0.001471
     -4.23498     -3.35233      7.83995        -0.011721      0.002073     -0.006976
     -3.35978     -0.84473      7.87284        -0.010254      0.002110      0.003309
     -1.78542      0.14473      9.79041        -0.011003      0.011265     -0.003055
     -1.77104      1.36925      2.45430        -0.018271     -0.001156      0.014614
     -1.74345      1.14617      7.35440        -0.005020     -0.003763     -0.010930
     -0.92528      1.81229      4.90121         0.018545      0.000675     -0.002290
     -0.81807      3.51787      6.93440         0.002514     -0.004093      0.002297
     -0.75359     -1.32560      7.79146        -0.007065      0.000721      0.008247
     -0.53471     -1.03409     11.87932        -0.007764      0.004633     -0.008634
     -0.45224     -4.69706      4.77759        -0.006621      0.154457      0.003475
      0.69726     -3.49929      7.69235        -0.013714     -0.002858      0.008976
      0.83129      5.57527      6.67197        -0.003562     -0.005208     -0.007520
      0.78807      1.15658      2.91532        -0.001401      0.007234     -0.014914
      0.89867     -1.84292      9.81234         0.005227      0.005278     -0.001783
      0.88228      1.45882      6.86824        -0.000948     -0.004136      0.014776
      1.45698     -4.94300      9.80586         0.016686      0.000955      0.000949
      1.91394     -1.18606      7.46521        -0.004231     -0.003337     -0.002550
      1.77235     -0.36767      4.86512        -0.025316     -0.019475     -0.005811
     -2.09922      1.07723     12.20867        -0.022440      0.001130     -0.005476
     -5.87052     -1.31117      7.24436        -0.012822      0.000713      0.005217
     -1.76644      5.90658      7.25133         0.001998      0.002246      0.000721
      3.37550      1.18274      3.35646        -0.009816     -0.004999      0.044153
      3.67425      0.90511      6.63346        -0.008107     -0.004894     -0.035382
      4.52827      3.40762      6.96495        -0.014427     -0.001398     -0.010134
     -4.62940     -1.81112      8.16819        -0.017817      0.001419      0.000923
     -1.89037     -0.23974      8.19848        -0.016276      0.003000     -0.003284
     -1.88343     -0.29966     11.36174        -0.018250      0.004203     -0.008203
     -0.68694      5.05102      6.40208        -0.008996     -0.004665     -0.000137
     -0.58500      1.94388      6.49281         0.004452     -0.007430     -0.002967
     -0.54899      1.96841      3.32542        -0.006977      0.003541     -0.011951
      0.72180     -1.93114      8.20299        -0.009371     -0.000363     -0.001371
      0.75316     -1.92804     11.41790        -0.013777      0.001005     -0.006611
      0.85771     -5.00449      8.30477        -0.017792     -0.002788      0.018234
      2.04204      0.25860      3.40082        -0.024599     -0.004191      0.001567
      4.90837      1.88147      6.47206        -0.009991     -0.002915     -0.009918
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.77988204 eV

  ML energy  without entropy=     -320.77988204  ML energy(sigma->0) =     -320.77988204

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.50979405 E(eV): -.32077988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1366  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09395   -13.92005   -14.67720     0.27015    -1.09612    -0.56237
  in kB     -28.06568   -27.71938   -29.22713     0.53796    -2.18273    -1.11986
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.065     -27.719     -29.227       0.538      -2.183      -1.120
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09151      0.25315      6.51023        -0.016456     -0.011911     -0.011966
      0.44016     -3.98236      4.78968         0.063922      0.031029      0.009963
      1.53696     -3.13408      4.72141         0.138180     -0.067541      0.019442
      1.29618     -2.01007      4.76951         0.052652     -0.009951      0.002942
     -1.92027      3.52378      8.65676         0.030632     -0.028103      0.005218
      2.17526     -3.33998      5.59777         0.027758     -0.032807      0.005697
     -5.05000     -1.69104      9.73690        -0.008400     -0.009002      0.001447
     -4.23503     -3.35232      7.83992        -0.011702      0.002050     -0.007007
     -3.35982     -0.84472      7.87286        -0.010260      0.002099      0.003311
     -1.78547      0.14478      9.79040        -0.010999      0.011272     -0.003064
     -1.77112      1.36924      2.45436        -0.018229     -0.001142      0.014560
     -1.74348      1.14615      7.35435        -0.005040     -0.003767     -0.010936
     -0.92520      1.81230      4.90120         0.018474      0.000680     -0.002297
     -0.81806      3.51785      6.93441         0.002580     -0.004100      0.002258
     -0.75362     -1.32560      7.79149        -0.007074      0.000716      0.008243
     -0.53474     -1.03407     11.87929        -0.007777      0.004635     -0.008632
     -0.45227     -4.69641      4.77760        -0.006316      0.154171      0.003414
      0.69720     -3.49930      7.69239        -0.013711     -0.002847      0.008970
      0.83127      5.57524      6.67194        -0.003575     -0.005168     -0.007536
      0.78807      1.15661      2.91525        -0.001423      0.007113     -0.014785
      0.89869     -1.84290      9.81233         0.005208      0.005278     -0.001772
      0.88227      1.45880      6.86831        -0.000973     -0.004228      0.014693
      1.45705     -4.94300      9.80586         0.016624      0.000938      0.000935
      1.91392     -1.18607      7.46520        -0.004233     -0.003359     -0.002544
      1.77224     -0.36775      4.86510        -0.025007     -0.019483     -0.005764
     -2.09931      1.07723     12.20865        -0.022402      0.001148     -0.005482
     -5.87058     -1.31117      7.24438        -0.012828      0.000708      0.005215
     -1.76643      5.90659      7.25134         0.001975      0.002190      0.000704
      3.37546      1.18272      3.35664        -0.009806     -0.004981      0.043954
      3.67422      0.90508      6.63331        -0.008070     -0.004886     -0.035257
      4.52821      3.40761      6.96491        -0.014426     -0.001394     -0.010132
     -4.62945     -1.81111      8.16820        -0.017817      0.001379      0.000893
     -1.89041     -0.23974      8.19847        -0.016287      0.003001     -0.003289
     -1.88347     -0.29965     11.36173        -0.018250      0.004234     -0.008221
     -0.68696      5.05101      6.40208        -0.008977     -0.004689     -0.000190
     -0.58499      1.94386      6.49280         0.004427     -0.007453     -0.002982
     -0.54900      1.96842      3.32539        -0.006960      0.003499     -0.011931
      0.72178     -1.93114      8.20299        -0.009388     -0.000359     -0.001343
      0.75312     -1.92804     11.41788        -0.013801      0.001013     -0.006595
      0.85766     -5.00449      8.30481        -0.017792     -0.002787      0.018173
      2.04199      0.25859      3.40083        -0.024469     -0.004295      0.001603
      4.90835      1.88146      6.47204        -0.009978     -0.002900     -0.009907
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78034203 eV

  ML energy  without entropy=     -320.78034203  ML energy(sigma->0) =     -320.78034203

      MLFF:  cpu time      0.0101: real time      0.0169
     LOOP+:  cpu time      0.0101: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.51200306 E(eV): -.32078034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1367  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09567   -13.92305   -14.67601     0.26988    -1.09479    -0.56286
  in kB     -28.06912   -27.72537   -29.22477     0.53741    -2.18009    -1.12083
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.069     -27.725     -29.225       0.537      -2.180      -1.121
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09147      0.25312      6.51020        -0.016337     -0.011942     -0.011955
      0.44052     -3.98219      4.78974         0.063947      0.030961      0.010008
      1.53774     -3.13446      4.72152         0.137803     -0.067161      0.019598
      1.29738     -2.01030      4.76958         0.052396     -0.009921      0.003025
     -1.91957      3.52314      8.65688         0.030546     -0.027854      0.005234
      2.17588     -3.34072      5.59790         0.027707     -0.032645      0.005713
     -5.05004     -1.69108      9.73690        -0.008419     -0.009018      0.001423
     -4.23508     -3.35231      7.83989        -0.011683      0.002026     -0.007038
     -3.35987     -0.84471      7.87287        -0.010264      0.002088      0.003312
     -1.78551      0.14483      9.79039        -0.010996      0.011279     -0.003073
     -1.77119      1.36924      2.45442        -0.018187     -0.001129      0.014505
     -1.74350      1.14614      7.35430        -0.005060     -0.003771     -0.010943
     -0.92512      1.81230      4.90119         0.018402      0.000686     -0.002305
     -0.81805      3.51783      6.93442         0.002644     -0.004106      0.002220
     -0.75365     -1.32559      7.79153        -0.007084      0.000711      0.008238
     -0.53478     -1.03405     11.87925        -0.007790      0.004637     -0.008630
     -0.45230     -4.69576      4.77762        -0.006012      0.153882      0.003353
      0.69714     -3.49931      7.69243        -0.013709     -0.002835      0.008965
      0.83126      5.57522      6.67191        -0.003587     -0.005129     -0.007552
      0.78806      1.15664      2.91519        -0.001445      0.006992     -0.014656
      0.89872     -1.84288      9.81233         0.005188      0.005278     -0.001762
      0.88227      1.45879      6.86837        -0.000999     -0.004320      0.014609
      1.45712     -4.94299      9.80587         0.016562      0.000921      0.000920
      1.91391     -1.18609      7.46519        -0.004236     -0.003381     -0.002538
      1.77213     -0.36784      4.86507        -0.024700     -0.019489     -0.005718
     -2.09941      1.07724     12.20863        -0.022363      0.001165     -0.005487
     -5.87063     -1.31116      7.24440        -0.012833      0.000701      0.005214
     -1.76642      5.90660      7.25134         0.001951      0.002134      0.000687
      3.37542      1.18270      3.35683        -0.009796     -0.004963      0.043754
      3.67418      0.90506      6.63316        -0.008032     -0.004879     -0.035132
      4.52815      3.40760      6.96487        -0.014424     -0.001390     -0.010130
     -4.62949     -1.81111      8.16820        -0.017817      0.001339      0.000862
     -1.89045     -0.23973      8.19846        -0.016297      0.003002     -0.003295
     -1.88351     -0.29964     11.36171        -0.018249      0.004265     -0.008238
     -0.68698      5.05100      6.40208        -0.008958     -0.004713     -0.000242
     -0.58498      1.94384      6.49280         0.004402     -0.007477     -0.002997
     -0.54902      1.96843      3.32536        -0.006944      0.003458     -0.011910
      0.72175     -1.93114      8.20299        -0.009405     -0.000354     -0.001315
      0.75309     -1.92804     11.41787        -0.013825      0.001021     -0.006578
      0.85762     -5.00450      8.30486        -0.017791     -0.002786      0.018111
      2.04193      0.25858      3.40083        -0.024340     -0.004398      0.001639
      4.90832      1.88145      6.47202        -0.009966     -0.002886     -0.009896
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78080038 eV

  ML energy  without entropy=     -320.78080038  ML energy(sigma->0) =     -320.78080038

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.51420931 E(eV): -.32078080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1368  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09740   -13.92605   -14.67481     0.26961    -1.09346    -0.56334
  in kB     -28.07255   -27.73134   -29.22237     0.53689    -2.17744    -1.12180
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.072     -27.731     -29.222       0.537      -2.177      -1.122
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09143      0.25309      6.51017        -0.016219     -0.011972     -0.011942
      0.44088     -3.98201      4.78979         0.063971      0.030894      0.010053
      1.53852     -3.13484      4.72163         0.137426     -0.066780      0.019752
      1.29856     -2.01052      4.76964         0.052141     -0.009890      0.003107
     -1.91888      3.52251      8.65699         0.030461     -0.027608      0.005249
      2.17651     -3.34146      5.59803         0.027655     -0.032483      0.005729
     -5.05008     -1.69112      9.73691        -0.008437     -0.009034      0.001399
     -4.23513     -3.35230      7.83986        -0.011664      0.002003     -0.007069
     -3.35991     -0.84470      7.87288        -0.010269      0.002077      0.003314
     -1.78556      0.14487      9.79038        -0.010992      0.011287     -0.003082
     -1.77127      1.36923      2.45448        -0.018145     -0.001115      0.014450
     -1.74352      1.14612      7.35426        -0.005081     -0.003775     -0.010949
     -0.92505      1.81230      4.90118         0.018330      0.000691     -0.002312
     -0.81803      3.51781      6.93443         0.002709     -0.004112      0.002182
     -0.75368     -1.32559      7.79156        -0.007094      0.000706      0.008233
     -0.53481     -1.03403     11.87922        -0.007803      0.004639     -0.008628
     -0.45232     -4.69511      4.77763        -0.005707      0.153590      0.003293
      0.69708     -3.49933      7.69247        -0.013706     -0.002824      0.008959
      0.83124      5.57520      6.67188        -0.003600     -0.005089     -0.007568
      0.78806      1.15667      2.91513        -0.001467      0.006871     -0.014528
      0.89874     -1.84285      9.81232         0.005169      0.005277     -0.001752
      0.88226      1.45877      6.86843        -0.001024     -0.004411      0.014526
      1.45720     -4.94299      9.80587         0.016499      0.000903      0.000905
      1.91389     -1.18610      7.46518        -0.004238     -0.003404     -0.002532
      1.77203     -0.36792      4.86505        -0.024395     -0.019495     -0.005671
     -2.09950      1.07724     12.20860        -0.022323      0.001182     -0.005493
     -5.87068     -1.31116      7.24442        -0.012839      0.000695      0.005212
     -1.76641      5.90661      7.25134         0.001929      0.002078      0.000671
      3.37538      1.18268      3.35702        -0.009786     -0.004945      0.043554
      3.67415      0.90504      6.63301        -0.007994     -0.004872     -0.035006
      4.52809      3.40760      6.96482        -0.014422     -0.001385     -0.010128
     -4.62953     -1.81111      8.16820        -0.017816      0.001298      0.000831
     -1.89049     -0.23972      8.19846        -0.016308      0.003003     -0.003301
     -1.88356     -0.29963     11.36169        -0.018249      0.004296     -0.008255
     -0.68701      5.05099      6.40208        -0.008939     -0.004736     -0.000295
     -0.58497      1.94383      6.49279         0.004376     -0.007500     -0.003012
     -0.54904      1.96844      3.32533        -0.006927      0.003416     -0.011889
      0.72173     -1.93115      8.20298        -0.009421     -0.000349     -0.001287
      0.75306     -1.92804     11.41785        -0.013849      0.001029     -0.006561
      0.85758     -5.00451      8.30490        -0.017789     -0.002784      0.018049
      2.04187      0.25857      3.40083        -0.024210     -0.004500      0.001675
      4.90830      1.88144      6.47199        -0.009953     -0.002872     -0.009884
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78125710 eV

  ML energy  without entropy=     -320.78125710  ML energy(sigma->0) =     -320.78125710

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.51641282 E(eV): -.32078126E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1369  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09911   -13.92903   -14.67359     0.26936    -1.09213    -0.56383
  in kB     -28.07597   -27.73729   -29.21995     0.53639    -2.17479    -1.12278
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.076     -27.737     -29.220       0.536      -2.175      -1.123
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09139      0.25306      6.51014        -0.016100     -0.012002     -0.011928
      0.44124     -3.98184      4.78985         0.063993      0.030829      0.010097
      1.53930     -3.13522      4.72174         0.137049     -0.066400      0.019905
      1.29975     -2.01074      4.76971         0.051888     -0.009859      0.003189
     -1.91819      3.52188      8.65711         0.030375     -0.027362      0.005264
      2.17713     -3.34220      5.59816         0.027602     -0.032321      0.005746
     -5.05011     -1.69116      9.73692        -0.008455     -0.009050      0.001375
     -4.23517     -3.35230      7.83983        -0.011644      0.001979     -0.007099
     -3.35995     -0.84470      7.87290        -0.010274      0.002066      0.003315
     -1.78561      0.14492      9.79036        -0.010988      0.011294     -0.003091
     -1.77135      1.36923      2.45455        -0.018102     -0.001102      0.014395
     -1.74354      1.14610      7.35421        -0.005101     -0.003779     -0.010955
     -0.92497      1.81231      4.90117         0.018258      0.000696     -0.002319
     -0.81802      3.51780      6.93444         0.002772     -0.004118      0.002145
     -0.75371     -1.32559      7.79160        -0.007103      0.000701      0.008228
     -0.53484     -1.03401     11.87918        -0.007815      0.004641     -0.008626
     -0.45235     -4.69445      4.77764        -0.005401      0.153295      0.003233
      0.69703     -3.49934      7.69251        -0.013703     -0.002812      0.008953
      0.83123      5.57518      6.67185        -0.003613     -0.005050     -0.007583
      0.78805      1.15670      2.91506        -0.001489      0.006750     -0.014400
      0.89876     -1.84283      9.81231         0.005149      0.005277     -0.001742
      0.88226      1.45875      6.86849        -0.001049     -0.004501      0.014443
      1.45727     -4.94299      9.80587         0.016435      0.000886      0.000890
      1.91387     -1.18611      7.46517        -0.004240     -0.003426     -0.002526
      1.77192     -0.36800      4.86502        -0.024093     -0.019499     -0.005625
     -2.09959      1.07725     12.20858        -0.022283      0.001200     -0.005498
     -5.87074     -1.31116      7.24444        -0.012843      0.000689      0.005210
     -1.76641      5.90662      7.25135         0.001906      0.002021      0.000655
      3.37534      1.18265      3.35720        -0.009776     -0.004927      0.043354
      3.67411      0.90502      6.63286        -0.007956     -0.004864     -0.034880
      4.52803      3.40759      6.96478        -0.014420     -0.001381     -0.010126
     -4.62958     -1.81110      8.16820        -0.017815      0.001258      0.000801
     -1.89053     -0.23971      8.19845        -0.016317      0.003004     -0.003308
     -1.88360     -0.29962     11.36167        -0.018247      0.004327     -0.008272
     -0.68703      5.05097      6.40208        -0.008920     -0.004760     -0.000347
     -0.58496      1.94381      6.49278         0.004350     -0.007523     -0.003027
     -0.54905      1.96845      3.32530        -0.006910      0.003374     -0.011867
      0.72171     -1.93115      8.20298        -0.009438     -0.000344     -0.001259
      0.75302     -1.92803     11.41783        -0.013873      0.001037     -0.006544
      0.85753     -5.00451      8.30494        -0.017787     -0.002783      0.017986
      2.04181      0.25856      3.40084        -0.024081     -0.004602      0.001709
      4.90827      1.88144      6.47197        -0.009941     -0.002858     -0.009873
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78171218 eV

  ML energy  without entropy=     -320.78171218  ML energy(sigma->0) =     -320.78171218

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.51861358 E(eV): -.32078171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1370  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10083   -13.93201   -14.67236     0.26913    -1.09080    -0.56432
  in kB     -28.07938   -27.74321   -29.21749     0.53593    -2.17214    -1.12376
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.079     -27.743     -29.217       0.536      -2.172      -1.124
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09135      0.25303      6.51011        -0.015982     -0.012031     -0.011912
      0.44160     -3.98166      4.78991         0.064013      0.030763      0.010141
      1.54008     -3.13560      4.72185         0.136671     -0.066019      0.020057
      1.30093     -2.01097      4.76978         0.051635     -0.009827      0.003270
     -1.91750      3.52125      8.65723         0.030290     -0.027119      0.005280
      2.17776     -3.34294      5.59829         0.027549     -0.032160      0.005762
     -5.05015     -1.69120      9.73692        -0.008473     -0.009066      0.001351
     -4.23522     -3.35229      7.83980        -0.011624      0.001956     -0.007129
     -3.36000     -0.84469      7.87291        -0.010278      0.002054      0.003317
     -1.78565      0.14497      9.79035        -0.010984      0.011300     -0.003100
     -1.77143      1.36922      2.45461        -0.018059     -0.001088      0.014339
     -1.74356      1.14609      7.35416        -0.005121     -0.003783     -0.010961
     -0.92489      1.81231      4.90116         0.018186      0.000701     -0.002326
     -0.81801      3.51778      6.93445         0.002836     -0.004124      0.002108
     -0.75374     -1.32558      7.79163        -0.007113      0.000697      0.008223
     -0.53488     -1.03399     11.87914        -0.007828      0.004642     -0.008624
     -0.45237     -4.69380      4.77766        -0.005096      0.152997      0.003174
      0.69697     -3.49935      7.69254        -0.013700     -0.002800      0.008947
      0.83121      5.57516      6.67181        -0.003625     -0.005010     -0.007599
      0.78804      1.15673      2.91500        -0.001511      0.006629     -0.014273
      0.89878     -1.84281      9.81230         0.005129      0.005277     -0.001731
      0.88226      1.45873      6.86855        -0.001074     -0.004591      0.014360
      1.45734     -4.94298      9.80588         0.016371      0.000868      0.000876
      1.91385     -1.18613      7.46516        -0.004242     -0.003449     -0.002520
      1.77182     -0.36808      4.86500        -0.023792     -0.019502     -0.005578
     -2.09969      1.07725     12.20856        -0.022243      0.001217     -0.005503
     -5.87079     -1.31116      7.24447        -0.012848      0.000682      0.005208
     -1.76640      5.90663      7.25135         0.001883      0.001965      0.000640
      3.37529      1.18263      3.35739        -0.009766     -0.004910      0.043153
      3.67408      0.90500      6.63271        -0.007918     -0.004857     -0.034752
      4.52796      3.40759      6.96474        -0.014418     -0.001376     -0.010124
     -4.62962     -1.81110      8.16821        -0.017813      0.001217      0.000770
     -1.89057     -0.23971      8.19844        -0.016327      0.003005     -0.003315
     -1.88365     -0.29961     11.36165        -0.018246      0.004358     -0.008290
     -0.68705      5.05096      6.40208        -0.008900     -0.004784     -0.000399
     -0.58495      1.94379      6.49277         0.004324     -0.007545     -0.003041
     -0.54907      1.96845      3.32528        -0.006893      0.003333     -0.011846
      0.72169     -1.93115      8.20298        -0.009455     -0.000339     -0.001231
      0.75299     -1.92803     11.41782        -0.013896      0.001045     -0.006527
      0.85749     -5.00452      8.30499        -0.017785     -0.002781      0.017923
      2.04175      0.25855      3.40084        -0.023952     -0.004703      0.001743
      4.90825      1.88143      6.47194        -0.009927     -0.002843     -0.009861
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78216563 eV

  ML energy  without entropy=     -320.78216563  ML energy(sigma->0) =     -320.78216563

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.52081161 E(eV): -.32078217E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1371  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10254   -13.93497   -14.67111     0.26891    -1.08946    -0.56481
  in kB     -28.08279   -27.74911   -29.21501     0.53549    -2.16948    -1.12473
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.083     -27.749     -29.215       0.535      -2.169      -1.125
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09131      0.25300      6.51008        -0.015863     -0.012059     -0.011895
      0.44197     -3.98149      4.78996         0.064032      0.030699      0.010184
      1.54085     -3.13598      4.72197         0.136292     -0.065637      0.020207
      1.30212     -2.01119      4.76986         0.051384     -0.009794      0.003350
     -1.91681      3.52063      8.65735         0.030205     -0.026877      0.005295
      2.17839     -3.34367      5.59842         0.027495     -0.031998      0.005778
     -5.05018     -1.69123      9.73693        -0.008490     -0.009082      0.001328
     -4.23527     -3.35228      7.83977        -0.011603      0.001932     -0.007159
     -3.36004     -0.84468      7.87293        -0.010282      0.002042      0.003318
     -1.78570      0.14502      9.79034        -0.010980      0.011307     -0.003108
     -1.77150      1.36922      2.45467        -0.018015     -0.001074      0.014284
     -1.74358      1.14607      7.35412        -0.005141     -0.003787     -0.010966
     -0.92481      1.81231      4.90115         0.018113      0.000707     -0.002332
     -0.81800      3.51776      6.93446         0.002899     -0.004131      0.002072
     -0.75377     -1.32558      7.79167        -0.007122      0.000692      0.008218
     -0.53491     -1.03397     11.87911        -0.007840      0.004644     -0.008621
     -0.45240     -4.69315      4.77767        -0.004790      0.152697      0.003115
      0.69691     -3.49936      7.69258        -0.013697     -0.002789      0.008941
      0.83119      5.57514      6.67178        -0.003638     -0.004970     -0.007615
      0.78804      1.15676      2.91494        -0.001533      0.006508     -0.014146
      0.89880     -1.84279      9.81230         0.005109      0.005277     -0.001721
      0.88225      1.45871      6.86862        -0.001100     -0.004680      0.014277
      1.45741     -4.94298      9.80588         0.016307      0.000851      0.000861
      1.91383     -1.18614      7.46514        -0.004244     -0.003472     -0.002514
      1.77172     -0.36817      4.86498        -0.023494     -0.019503     -0.005532
     -2.09978      1.07726     12.20853        -0.022201      0.001235     -0.005508
     -5.87085     -1.31115      7.24449        -0.012852      0.000676      0.005206
     -1.76639      5.90664      7.25135         0.001860      0.001909      0.000624
      3.37525      1.18261      3.35757        -0.009755     -0.004893      0.042952
      3.67405      0.90498      6.63256        -0.007880     -0.004850     -0.034624
      4.52790      3.40758      6.96469        -0.014416     -0.001372     -0.010122
     -4.62966     -1.81110      8.16821        -0.017811      0.001176      0.000740
     -1.89061     -0.23970      8.19843        -0.016336      0.003005     -0.003322
     -1.88369     -0.29960     11.36163        -0.018244      0.004389     -0.008307
     -0.68707      5.05095      6.40208        -0.008881     -0.004808     -0.000451
     -0.58494      1.94377      6.49277         0.004297     -0.007568     -0.003055
     -0.54909      1.96846      3.32525        -0.006876      0.003291     -0.011824
      0.72166     -1.93115      8.20297        -0.009471     -0.000334     -0.001204
      0.75296     -1.92803     11.41780        -0.013919      0.001053     -0.006510
      0.85745     -5.00453      8.30503        -0.017782     -0.002780      0.017859
      2.04169      0.25854      3.40085        -0.023823     -0.004804      0.001776
      4.90823      1.88142      6.47192        -0.009914     -0.002829     -0.009849
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78261745 eV

  ML energy  without entropy=     -320.78261745  ML energy(sigma->0) =     -320.78261745

      MLFF:  cpu time      0.0100: real time      0.0219
     LOOP+:  cpu time      0.0100: real time      0.0219

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.52300692 E(eV): -.32078262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1372  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10424   -13.93793   -14.66985     0.26871    -1.08813    -0.56530
  in kB     -28.08619   -27.75499   -29.21250     0.53508    -2.16682    -1.12571
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.086     -27.755     -29.212       0.535      -2.167      -1.126
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09127      0.25297      6.51005        -0.015745     -0.012087     -0.011877
      0.44233     -3.98131      4.79002         0.064049      0.030636      0.010228
      1.54163     -3.13635      4.72208         0.135913     -0.065256      0.020356
      1.30329     -2.01142      4.76993         0.051134     -0.009761      0.003429
     -1.91612      3.52001      8.65747         0.030120     -0.026636      0.005311
      2.17902     -3.34441      5.59855         0.027441     -0.031836      0.005795
     -5.05022     -1.69127      9.73693        -0.008508     -0.009097      0.001304
     -4.23532     -3.35227      7.83974        -0.011582      0.001908     -0.007188
     -3.36009     -0.84467      7.87294        -0.010286      0.002031      0.003319
     -1.78575      0.14507      9.79032        -0.010976      0.011314     -0.003117
     -1.77158      1.36921      2.45473        -0.017971     -0.001061      0.014227
     -1.74360      1.14606      7.35407        -0.005161     -0.003791     -0.010972
     -0.92473      1.81232      4.90114         0.018040      0.000712     -0.002339
     -0.81799      3.51774      6.93447         0.002961     -0.004137      0.002036
     -0.75380     -1.32558      7.79170        -0.007131      0.000688      0.008213
     -0.53494     -1.03395     11.87907        -0.007853      0.004646     -0.008619
     -0.45242     -4.69249      4.77769        -0.004483      0.152394      0.003056
      0.69685     -3.49937      7.69262        -0.013694     -0.002777      0.008934
      0.83118      5.57511      6.67175        -0.003650     -0.004930     -0.007630
      0.78803      1.15679      2.91488        -0.001555      0.006388     -0.014019
      0.89883     -1.84276      9.81229         0.005089      0.005277     -0.001711
      0.88225      1.45869      6.86868        -0.001125     -0.004769      0.014195
      1.45748     -4.94297      9.80589         0.016242      0.000833      0.000846
      1.91381     -1.18616      7.46513        -0.004246     -0.003494     -0.002509
      1.77162     -0.36825      4.86495        -0.023197     -0.019504     -0.005486
     -2.09988      1.07726     12.20851        -0.022160      0.001252     -0.005513
     -5.87090     -1.31115      7.24451        -0.012856      0.000669      0.005203
     -1.76638      5.90665      7.25136         0.001838      0.001852      0.000610
      3.37521      1.18259      3.35776        -0.009744     -0.004876      0.042750
      3.67401      0.90496      6.63241        -0.007842     -0.004842     -0.034496
      4.52784      3.40757      6.96465        -0.014414     -0.001367     -0.010119
     -4.62971     -1.81109      8.16821        -0.017809      0.001134      0.000709
     -1.89065     -0.23969      8.19842        -0.016344      0.003005     -0.003329
     -1.88374     -0.29959     11.36161        -0.018242      0.004419     -0.008324
     -0.68709      5.05094      6.40208        -0.008862     -0.004832     -0.000502
     -0.58492      1.94375      6.49276         0.004271     -0.007590     -0.003069
     -0.54911      1.96847      3.32522        -0.006859      0.003249     -0.011801
      0.72164     -1.93115      8.20297        -0.009488     -0.000329     -0.001176
      0.75292     -1.92803     11.41779        -0.013942      0.001062     -0.006493
      0.85740     -5.00454      8.30507        -0.017778     -0.002778      0.017795
      2.04163      0.25853      3.40085        -0.023694     -0.004904      0.001809
      4.90820      1.88142      6.47190        -0.009901     -0.002814     -0.009836
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78306765 eV

  ML energy  without entropy=     -320.78306765  ML energy(sigma->0) =     -320.78306765

      MLFF:  cpu time      0.0106: real time      0.0128
     LOOP+:  cpu time      0.0106: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.52519952 E(eV): -.32078307E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1373  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10595   -13.94087   -14.66858     0.26852    -1.08679    -0.56580
  in kB     -28.08958   -27.76085   -29.20996     0.53471    -2.16416    -1.12668
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.089     -27.761     -29.210       0.535      -2.164      -1.127
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09123      0.25294      6.51002        -0.015628     -0.012114     -0.011857
      0.44270     -3.98114      4.79008         0.064065      0.030573      0.010271
      1.54241     -3.13673      4.72220         0.135534     -0.064874      0.020504
      1.30447     -2.01164      4.77001         0.050885     -0.009727      0.003508
     -1.91543      3.51939      8.65759         0.030036     -0.026397      0.005326
      2.17965     -3.34514      5.59868         0.027386     -0.031674      0.005811
     -5.05026     -1.69131      9.73694        -0.008526     -0.009113      0.001280
     -4.23537     -3.35226      7.83971        -0.011560      0.001884     -0.007216
     -3.36013     -0.84466      7.87295        -0.010290      0.002019      0.003320
     -1.78580      0.14512      9.79031        -0.010971      0.011320     -0.003126
     -1.77166      1.36921      2.45479        -0.017927     -0.001047      0.014171
     -1.74363      1.14604      7.35402        -0.005180     -0.003794     -0.010977
     -0.92466      1.81232      4.90113         0.017967      0.000717     -0.002346
     -0.81798      3.51773      6.93447         0.003023     -0.004143      0.002000
     -0.75383     -1.32557      7.79174        -0.007140      0.000684      0.008207
     -0.53498     -1.03393     11.87903        -0.007865      0.004647     -0.008616
     -0.45244     -4.69184      4.77770        -0.004177      0.152089      0.002998
      0.69679     -3.49939      7.69266        -0.013691     -0.002765      0.008928
      0.83116      5.57509      6.67172        -0.003663     -0.004890     -0.007645
      0.78802      1.15681      2.91482        -0.001577      0.006268     -0.013893
      0.89885     -1.84274      9.81228         0.005069      0.005277     -0.001701
      0.88224      1.45867      6.86874        -0.001150     -0.004857      0.014112
      1.45755     -4.94297      9.80589         0.016177      0.000815      0.000832
      1.91380     -1.18617      7.46512        -0.004248     -0.003517     -0.002503
      1.77151     -0.36833      4.86493        -0.022903     -0.019503     -0.005439
     -2.09998      1.07727     12.20848        -0.022117      0.001269     -0.005517
     -5.87096     -1.31115      7.24453        -0.012860      0.000662      0.005201
     -1.76637      5.90665      7.25136         0.001815      0.001796      0.000595
      3.37517      1.18257      3.35794        -0.009733     -0.004859      0.042548
      3.67398      0.90494      6.63226        -0.007804     -0.004835     -0.034366
      4.52778      3.40757      6.96461        -0.014411     -0.001363     -0.010117
     -4.62975     -1.81109      8.16821        -0.017806      0.001093      0.000679
     -1.89069     -0.23968      8.19842        -0.016353      0.003006     -0.003336
     -1.88378     -0.29958     11.36159        -0.018240      0.004450     -0.008342
     -0.68711      5.05093      6.40208        -0.008843     -0.004856     -0.000554
     -0.58491      1.94373      6.49275         0.004244     -0.007613     -0.003083
     -0.54912      1.96848      3.32519        -0.006842      0.003207     -0.011778
      0.72162     -1.93115      8.20297        -0.009505     -0.000324     -0.001149
      0.75289     -1.92802     11.41777        -0.013965      0.001070     -0.006476
      0.85736     -5.00454      8.30512        -0.017774     -0.002776      0.017730
      2.04157      0.25852      3.40085        -0.023565     -0.005003      0.001840
      4.90818      1.88141      6.47187        -0.009887     -0.002800     -0.009824
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78351622 eV

  ML energy  without entropy=     -320.78351622  ML energy(sigma->0) =     -320.78351622

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.52738941 E(eV): -.32078352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1374  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10765   -13.94380   -14.66729     0.26834    -1.08545    -0.56629
  in kB     -28.09296   -27.76669   -29.20739     0.53436    -2.16149    -1.12766
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.093     -27.767     -29.207       0.534      -2.162      -1.128
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09119      0.25291      6.50999        -0.015510     -0.012140     -0.011837
      0.44306     -3.98096      4.79014         0.064078      0.030511      0.010313
      1.54319     -3.13710      4.72231         0.135154     -0.064493      0.020650
      1.30564     -2.01187      4.77008         0.050638     -0.009693      0.003585
     -1.91473      3.51878      8.65771         0.029951     -0.026160      0.005342
      2.18028     -3.34587      5.59882         0.027331     -0.031513      0.005828
     -5.05029     -1.69135      9.73695        -0.008543     -0.009129      0.001256
     -4.23542     -3.35225      7.83968        -0.011538      0.001860     -0.007245
     -3.36017     -0.84465      7.87297        -0.010293      0.002007      0.003321
     -1.78584      0.14516      9.79030        -0.010967      0.011326     -0.003136
     -1.77173      1.36920      2.45485        -0.017882     -0.001034      0.014114
     -1.74365      1.14602      7.35398        -0.005200     -0.003798     -0.010981
     -0.92458      1.81232      4.90112         0.017893      0.000722     -0.002352
     -0.81796      3.51771      6.93448         0.003084     -0.004149      0.001965
     -0.75386     -1.32557      7.79177        -0.007149      0.000680      0.008201
     -0.53501     -1.03391     11.87899        -0.007877      0.004649     -0.008613
     -0.45246     -4.69118      4.77771        -0.003870      0.151781      0.002941
      0.69673     -3.49940      7.69270        -0.013687     -0.002753      0.008922
      0.83115      5.57507      6.67168        -0.003675     -0.004850     -0.007661
      0.78802      1.15684      2.91476        -0.001599      0.006148     -0.013766
      0.89887     -1.84272      9.81227         0.005048      0.005277     -0.001691
      0.88224      1.45865      6.86880        -0.001176     -0.004945      0.014030
      1.45762     -4.94297      9.80589         0.016111      0.000797      0.000817
      1.91378     -1.18619      7.46511        -0.004250     -0.003540     -0.002498
      1.77141     -0.36842      4.86490        -0.022611     -0.019502     -0.005392
     -2.10007      1.07727     12.20846        -0.022075      0.001287     -0.005522
     -5.87101     -1.31114      7.24456        -0.012863      0.000655      0.005198
     -1.76636      5.90666      7.25136         0.001793      0.001740      0.000580
      3.37513      1.18255      3.35813        -0.009721     -0.004843      0.042345
      3.67395      0.90492      6.63212        -0.007766     -0.004828     -0.034236
      4.52772      3.40756      6.96456        -0.014408     -0.001358     -0.010114
     -4.62979     -1.81109      8.16821        -0.017803      0.001051      0.000648
     -1.89073     -0.23968      8.19841        -0.016361      0.003006     -0.003344
     -1.88382     -0.29957     11.36156        -0.018237      0.004481     -0.008359
     -0.68714      5.05092      6.40208        -0.008824     -0.004880     -0.000605
     -0.58490      1.94372      6.49274         0.004216     -0.007635     -0.003096
     -0.54914      1.96849      3.32516        -0.006825      0.003165     -0.011755
      0.72159     -1.93115      8.20297        -0.009522     -0.000319     -0.001121
      0.75286     -1.92802     11.41776        -0.013988      0.001078     -0.006458
      0.85732     -5.00455      8.30516        -0.017770     -0.002774      0.017665
      2.04152      0.25851      3.40086        -0.023436     -0.005101      0.001871
      4.90815      1.88140      6.47185        -0.009873     -0.002785     -0.009811
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78396317 eV

  ML energy  without entropy=     -320.78396317  ML energy(sigma->0) =     -320.78396317

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.52957661 E(eV): -.32078396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1375  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10934   -13.94672   -14.66598     0.26818    -1.08411    -0.56678
  in kB     -28.09633   -27.77250   -29.20479     0.53404    -2.15882    -1.12864
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.096     -27.772     -29.205       0.534      -2.159      -1.129
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09115      0.25287      6.50996        -0.015392     -0.012166     -0.011814
      0.44343     -3.98079      4.79020         0.064091      0.030450      0.010355
      1.54397     -3.13747      4.72243         0.134773     -0.064111      0.020794
      1.30681     -2.01209      4.77017         0.050392     -0.009657      0.003661
     -1.91404      3.51817      8.65784         0.029867     -0.025924      0.005358
      2.18091     -3.34660      5.59895         0.027275     -0.031351      0.005845
     -5.05033     -1.69139      9.73695        -0.008560     -0.009144      0.001232
     -4.23547     -3.35225      7.83965        -0.011515      0.001836     -0.007273
     -3.36022     -0.84464      7.87298        -0.010297      0.001995      0.003321
     -1.78589      0.14521      9.79028        -0.010962      0.011332     -0.003145
     -1.77181      1.36920      2.45491        -0.017837     -0.001020      0.014057
     -1.74367      1.14601      7.35393        -0.005220     -0.003801     -0.010986
     -0.92450      1.81232      4.90111         0.017820      0.000727     -0.002358
     -0.81795      3.51769      6.93449         0.003145     -0.004155      0.001931
     -0.75389     -1.32557      7.79181        -0.007157      0.000676      0.008195
     -0.53504     -1.03389     11.87896        -0.007889      0.004650     -0.008610
     -0.45248     -4.69053      4.77772        -0.003563      0.151470      0.002883
      0.69667     -3.49941      7.69274        -0.013684     -0.002741      0.008915
      0.83113      5.57505      6.67165        -0.003688     -0.004809     -0.007676
      0.78801      1.15687      2.91470        -0.001621      0.006028     -0.013641
      0.89889     -1.84270      9.81227         0.005028      0.005278     -0.001681
      0.88223      1.45863      6.86886        -0.001201     -0.005032      0.013948
      1.45769     -4.94296      9.80590         0.016044      0.000779      0.000803
      1.91376     -1.18620      7.46510        -0.004252     -0.003563     -0.002493
      1.77132     -0.36850      4.86488        -0.022321     -0.019499     -0.005346
     -2.10017      1.07728     12.20844        -0.022031      0.001304     -0.005526
     -5.87107     -1.31114      7.24458        -0.012866      0.000647      0.005195
     -1.76636      5.90667      7.25136         0.001771      0.001683      0.000566
      3.37508      1.18253      3.35831        -0.009710     -0.004826      0.042143
      3.67391      0.90490      6.63197        -0.007728     -0.004820     -0.034106
      4.52766      3.40756      6.96452        -0.014405     -0.001354     -0.010111
     -4.62984     -1.81108      8.16821        -0.017799      0.001009      0.000618
     -1.89077     -0.23967      8.19840        -0.016369      0.003006     -0.003351
     -1.88387     -0.29956     11.36154        -0.018234      0.004512     -0.008376
     -0.68716      5.05090      6.40207        -0.008805     -0.004904     -0.000656
     -0.58489      1.94370      6.49274         0.004189     -0.007657     -0.003110
     -0.54916      1.96850      3.32513        -0.006808      0.003122     -0.011732
      0.72157     -1.93115      8.20296        -0.009539     -0.000314     -0.001094
      0.75282     -1.92802     11.41774        -0.014010      0.001086     -0.006441
      0.85727     -5.00456      8.30521        -0.017765     -0.002772      0.017600
      2.04146      0.25849      3.40086        -0.023308     -0.005199      0.001902
      4.90813      1.88140      6.47182        -0.009859     -0.002771     -0.009797
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78440850 eV

  ML energy  without entropy=     -320.78440850  ML energy(sigma->0) =     -320.78440850

      MLFF:  cpu time      0.0098: real time      0.0172
     LOOP+:  cpu time      0.0098: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.53176112 E(eV): -.32078441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1376  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11103   -13.94963   -14.66466     0.26803    -1.08277    -0.56727
  in kB     -28.09969   -27.77830   -29.20216     0.53375    -2.15615    -1.12962
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.100     -27.778     -29.202       0.534      -2.156      -1.130
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09111      0.25284      6.50993        -0.015275     -0.012191     -0.011791
      0.44380     -3.98061      4.79026         0.064101      0.030390      0.010397
      1.54475     -3.13784      4.72255         0.134393     -0.063730      0.020937
      1.30798     -2.01231      4.77025         0.050147     -0.009622      0.003737
     -1.91335      3.51757      8.65796         0.029783     -0.025690      0.005374
      2.18154     -3.34733      5.59908         0.027218     -0.031190      0.005861
     -5.05037     -1.69143      9.73696        -0.008577     -0.009160      0.001209
     -4.23552     -3.35224      7.83962        -0.011493      0.001811     -0.007300
     -3.36026     -0.84463      7.87300        -0.010300      0.001982      0.003322
     -1.78594      0.14526      9.79027        -0.010957      0.011338     -0.003154
     -1.77189      1.36920      2.45497        -0.017791     -0.001006      0.014000
     -1.74369      1.14599      7.35388        -0.005240     -0.003804     -0.010990
     -0.92442      1.81233      4.90110         0.017746      0.000732     -0.002364
     -0.81794      3.51767      6.93450         0.003206     -0.004161      0.001896
     -0.75392     -1.32557      7.79185        -0.007165      0.000672      0.008189
     -0.53508     -1.03387     11.87892        -0.007901      0.004652     -0.008607
     -0.45249     -4.68987      4.77774        -0.003256      0.151157      0.002826
      0.69662     -3.49942      7.69277        -0.013681     -0.002728      0.008909
      0.83112      5.57503      6.67162        -0.003701     -0.004769     -0.007691
      0.78800      1.15690      2.91464        -0.001643      0.005908     -0.013515
      0.89891     -1.84267      9.81226         0.005007      0.005278     -0.001671
      0.88223      1.45861      6.86892        -0.001226     -0.005119      0.013866
      1.45776     -4.94296      9.80590         0.015977      0.000761      0.000788
      1.91374     -1.18622      7.46509        -0.004253     -0.003586     -0.002488
      1.77122     -0.36859      4.86486        -0.022033     -0.019495     -0.005299
     -2.10026      1.07728     12.20841        -0.021987      0.001322     -0.005531
     -5.87112     -1.31114      7.24460        -0.012869      0.000640      0.005192
     -1.76635      5.90668      7.25137         0.001749      0.001627      0.000553
      3.37504      1.18251      3.35849        -0.009698     -0.004810      0.041939
      3.67388      0.90488      6.63182        -0.007689     -0.004813     -0.033975
      4.52759      3.40755      6.96448        -0.014402     -0.001349     -0.010108
     -4.62988     -1.81108      8.16822        -0.017795      0.000967      0.000587
     -1.89081     -0.23966      8.19839        -0.016377      0.003006     -0.003359
     -1.88391     -0.29955     11.36152        -0.018230      0.004543     -0.008393
     -0.68718      5.05089      6.40207        -0.008785     -0.004928     -0.000708
     -0.58488      1.94368      6.49273         0.004161     -0.007679     -0.003123
     -0.54917      1.96850      3.32510        -0.006791      0.003080     -0.011708
      0.72155     -1.93115      8.20296        -0.009556     -0.000308     -0.001066
      0.75279     -1.92802     11.41772        -0.014032      0.001095     -0.006424
      0.85723     -5.00456      8.30525        -0.017760     -0.002770      0.017534
      2.04140      0.25848      3.40087        -0.023180     -0.005296      0.001932
      4.90810      1.88139      6.47180        -0.009844     -0.002756     -0.009784
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78485222 eV

  ML energy  without entropy=     -320.78485222  ML energy(sigma->0) =     -320.78485222

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.53394295 E(eV): -.32078485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1377  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11271   -13.95253   -14.66333     0.26790    -1.08143    -0.56776
  in kB     -28.10305   -27.78406   -29.19950     0.53348    -2.15348    -1.13060
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.103     -27.784     -29.199       0.533      -2.153      -1.131
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09107      0.25281      6.50990        -0.015158     -0.012215     -0.011766
      0.44417     -3.98044      4.79032         0.064111      0.030330      0.010439
      1.54553     -3.13822      4.72267         0.134012     -0.063349      0.021079
      1.30915     -2.01254      4.77033         0.049903     -0.009585      0.003812
     -1.91266      3.51697      8.65808         0.029700     -0.025458      0.005389
      2.18217     -3.34805      5.59922         0.027161     -0.031029      0.005878
     -5.05040     -1.69147      9.73696        -0.008594     -0.009175      0.001185
     -4.23557     -3.35223      7.83959        -0.011469      0.001787     -0.007327
     -3.36031     -0.84463      7.87301        -0.010303      0.001970      0.003322
     -1.78599      0.14531      9.79026        -0.010952      0.011344     -0.003163
     -1.77197      1.36919      2.45504        -0.017745     -0.000993      0.013942
     -1.74372      1.14597      7.35383        -0.005259     -0.003807     -0.010994
     -0.92435      1.81233      4.90109         0.017671      0.000738     -0.002370
     -0.81792      3.51766      6.93451         0.003266     -0.004166      0.001863
     -0.75396     -1.32556      7.79188        -0.007174      0.000668      0.008183
     -0.53511     -1.03385     11.87888        -0.007913      0.004653     -0.008603
     -0.45251     -4.68921      4.77775        -0.002949      0.150841      0.002770
      0.69656     -3.49943      7.69281        -0.013677     -0.002716      0.008902
      0.83110      5.57501      6.67158        -0.003713     -0.004728     -0.007707
      0.78800      1.15692      2.91458        -0.001665      0.005789     -0.013391
      0.89894     -1.84265      9.81225         0.004986      0.005278     -0.001661
      0.88222      1.45859      6.86898        -0.001252     -0.005205      0.013784
      1.45782     -4.94296      9.80590         0.015910      0.000743      0.000773
      1.91372     -1.18623      7.46508        -0.004255     -0.003609     -0.002483
      1.77112     -0.36867      4.86483        -0.021747     -0.019490     -0.005253
     -2.10036      1.07729     12.20839        -0.021943      0.001339     -0.005535
     -5.87118     -1.31114      7.24462        -0.012872      0.000632      0.005189
     -1.76634      5.90668      7.25137         0.001727      0.001570      0.000539
      3.37500      1.18249      3.35867        -0.009686     -0.004794      0.041736
      3.67384      0.90486      6.63167        -0.007651     -0.004806     -0.033843
      4.52753      3.40755      6.96443        -0.014399     -0.001344     -0.010105
     -4.62992     -1.81108      8.16822        -0.017791      0.000925      0.000557
     -1.89085     -0.23966      8.19838        -0.016384      0.003006     -0.003367
     -1.88396     -0.29954     11.36150        -0.018226      0.004574     -0.008410
     -0.68720      5.05088      6.40207        -0.008766     -0.004952     -0.000758
     -0.58487      1.94366      6.49272         0.004133     -0.007700     -0.003136
     -0.54919      1.96851      3.32507        -0.006774      0.003038     -0.011684
      0.72152     -1.93115      8.20296        -0.009573     -0.000303     -0.001039
      0.75275     -1.92801     11.41771        -0.014054      0.001103     -0.006406
      0.85719     -5.00457      8.30529        -0.017754     -0.002768      0.017467
      2.04134      0.25847      3.40087        -0.023051     -0.005393      0.001961
      4.90808      1.88138      6.47178        -0.009830     -0.002741     -0.009770
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78529433 eV

  ML energy  without entropy=     -320.78529433  ML energy(sigma->0) =     -320.78529433

      MLFF:  cpu time      0.0100: real time      0.0235
     LOOP+:  cpu time      0.0100: real time      0.0235

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.53612211 E(eV): -.32078529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1378  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11439   -13.95541   -14.66198     0.26778    -1.08009    -0.56825
  in kB     -28.10639   -27.78981   -29.19682     0.53325    -2.15081    -1.13158
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.106     -27.790     -29.197       0.533      -2.151      -1.132
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09103      0.25278      6.50987        -0.015042     -0.012238     -0.011740
      0.44454     -3.98026      4.79038         0.064118      0.030271      0.010480
      1.54631     -3.13858      4.72279         0.133630     -0.062968      0.021219
      1.31031     -2.01276      4.77042         0.049660     -0.009548      0.003885
     -1.91197      3.51637      8.65821         0.029616     -0.025226      0.005405
      2.18280     -3.34877      5.59935         0.027103     -0.030867      0.005895
     -5.05044     -1.69151      9.73697        -0.008611     -0.009191      0.001162
     -4.23562     -3.35222      7.83956        -0.011446      0.001763     -0.007354
     -3.36035     -0.84462      7.87303        -0.010305      0.001957      0.003322
     -1.78603      0.14536      9.79024        -0.010947      0.011349     -0.003172
     -1.77204      1.36919      2.45510        -0.017699     -0.000979      0.013884
     -1.74374      1.14596      7.35379        -0.005279     -0.003810     -0.010998
     -0.92427      1.81233      4.90108         0.017597      0.000743     -0.002376
     -0.81791      3.51764      6.93452         0.003325     -0.004172      0.001830
     -0.75399     -1.32556      7.79192        -0.007182      0.000664      0.008176
     -0.53515     -1.03383     11.87884        -0.007925      0.004654     -0.008600
     -0.45252     -4.68856      4.77776        -0.002641      0.150523      0.002714
      0.69650     -3.49944      7.69285        -0.013673     -0.002704      0.008895
      0.83108      5.57499      6.67155        -0.003726     -0.004688     -0.007722
      0.78799      1.15695      2.91452        -0.001688      0.005670     -0.013266
      0.89896     -1.84263      9.81224         0.004966      0.005279     -0.001651
      0.88222      1.45856      6.86904        -0.001277     -0.005290      0.013702
      1.45789     -4.94295      9.80591         0.015842      0.000725      0.000759
      1.91370     -1.18625      7.46507        -0.004257     -0.003633     -0.002478
      1.77103     -0.36876      4.86481        -0.021463     -0.019484     -0.005206
     -2.10045      1.07729     12.20837        -0.021898      0.001356     -0.005539
     -5.87124     -1.31113      7.24465        -0.012874      0.000624      0.005186
     -1.76633      5.90669      7.25137         0.001705      0.001514      0.000526
      3.37496      1.18247      3.35886        -0.009673     -0.004779      0.041532
      3.67381      0.90484      6.63152        -0.007612     -0.004799     -0.033710
      4.52747      3.40754      6.96439        -0.014395     -0.001340     -0.010101
     -4.62997     -1.81108      8.16822        -0.017786      0.000883      0.000526
     -1.89089     -0.23965      8.19837        -0.016391      0.003007     -0.003374
     -1.88400     -0.29952     11.36148        -0.018222      0.004604     -0.008428
     -0.68722      5.05087      6.40207        -0.008747     -0.004976     -0.000809
     -0.58486      1.94364      6.49271         0.004105     -0.007722     -0.003148
     -0.54921      1.96852      3.32504        -0.006757      0.002996     -0.011660
      0.72150     -1.93115      8.20295        -0.009589     -0.000298     -0.001011
      0.75272     -1.92801     11.41769        -0.014076      0.001111     -0.006389
      0.85714     -5.00458      8.30534        -0.017748     -0.002766      0.017400
      2.04129      0.25846      3.40088        -0.022923     -0.005488      0.001989
      4.90806      1.88138      6.47175        -0.009815     -0.002726     -0.009756
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78573483 eV

  ML energy  without entropy=     -320.78573483  ML energy(sigma->0) =     -320.78573483

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.53829862 E(eV): -.32078573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1379  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11607   -13.95829   -14.66062     0.26768    -1.07874    -0.56875
  in kB     -28.10973   -27.79553   -29.19411     0.53304    -2.14813    -1.13256
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.110     -27.795     -29.194       0.533      -2.148      -1.133
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09099      0.25275      6.50984        -0.014925     -0.012261     -0.011713
      0.44491     -3.98008      4.79044         0.064124      0.030213      0.010521
      1.54708     -3.13895      4.72291         0.133248     -0.062587      0.021358
      1.31147     -2.01298      4.77051         0.049419     -0.009511      0.003958
     -1.91128      3.51578      8.65833         0.029533     -0.024997      0.005421
      2.18343     -3.34950      5.59949         0.027045     -0.030706      0.005912
     -5.05048     -1.69155      9.73697        -0.008628     -0.009206      0.001138
     -4.23567     -3.35221      7.83952        -0.011422      0.001738     -0.007380
     -3.36040     -0.84461      7.87304        -0.010308      0.001944      0.003322
     -1.78608      0.14541      9.79023        -0.010941      0.011355     -0.003181
     -1.77212      1.36918      2.45516        -0.017652     -0.000965      0.013826
     -1.74376      1.14594      7.35374        -0.005298     -0.003813     -0.011002
     -0.92419      1.81234      4.90107         0.017522      0.000748     -0.002381
     -0.81789      3.51762      6.93452         0.003384     -0.004178      0.001797
     -0.75402     -1.32556      7.79195        -0.007189      0.000660      0.008169
     -0.53518     -1.03381     11.87881        -0.007936      0.004655     -0.008596
     -0.45254     -4.68790      4.77777        -0.002334      0.150202      0.002658
      0.69644     -3.49946      7.69289        -0.013670     -0.002692      0.008888
      0.83107      5.57497      6.67152        -0.003738     -0.004647     -0.007737
      0.78798      1.15697      2.91446        -0.001710      0.005551     -0.013142
      0.89898     -1.84261      9.81224         0.004945      0.005280     -0.001641
      0.88221      1.45854      6.86910        -0.001302     -0.005375      0.013621
      1.45796     -4.94295      9.80591         0.015774      0.000707      0.000744
      1.91369     -1.18627      7.46506        -0.004259     -0.003656     -0.002474
      1.77093     -0.36884      4.86479        -0.021181     -0.019477     -0.005160
     -2.10055      1.07730     12.20834        -0.021852      0.001374     -0.005543
     -5.87129     -1.31113      7.24467        -0.012876      0.000616      0.005183
     -1.76633      5.90670      7.25137         0.001683      0.001457      0.000513
      3.37492      1.18244      3.35904        -0.009661     -0.004763      0.041327
      3.67378      0.90481      6.63138        -0.007574     -0.004792     -0.033577
      4.52741      3.40753      6.96434        -0.014392     -0.001335     -0.010098
     -4.63001     -1.81107      8.16822        -0.017781      0.000840      0.000496
     -1.89093     -0.23964      8.19837        -0.016398      0.003006     -0.003382
     -1.88405     -0.29951     11.36146        -0.018218      0.004635     -0.008445
     -0.68725      5.05086      6.40207        -0.008728     -0.005000     -0.000859
     -0.58485      1.94362      6.49271         0.004076     -0.007743     -0.003161
     -0.54922      1.96853      3.32502        -0.006740      0.002953     -0.011635
      0.72148     -1.93115      8.20295        -0.009606     -0.000292     -0.000984
      0.75268     -1.92801     11.41768        -0.014098      0.001120     -0.006372
      0.85710     -5.00458      8.30538        -0.017741     -0.002764      0.017333
      2.04123      0.25844      3.40088        -0.022796     -0.005583      0.002017
      4.90803      1.88137      6.47173        -0.009800     -0.002711     -0.009741
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78617372 eV

  ML energy  without entropy=     -320.78617372  ML energy(sigma->0) =     -320.78617372

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.54047247 E(eV): -.32078617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1380  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11774   -13.96126   -14.65926     0.26757    -1.07744    -0.56925
  in kB     -28.11307   -27.80145   -29.19139     0.53281    -2.14553    -1.13356
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.113     -27.801     -29.191       0.533      -2.146      -1.134
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09095      0.25272      6.50981        -0.014809     -0.012283     -0.011685
      0.44529     -3.97991      4.79050         0.064128      0.030156      0.010562
      1.54786     -3.13932      4.72304         0.132861     -0.062230      0.021486
      1.31263     -2.01321      4.77060         0.049179     -0.009472      0.004029
     -1.91059      3.51519      8.65846         0.029451     -0.024769      0.005437
      2.18406     -3.35022      5.59963         0.026987     -0.030545      0.005928
     -5.05052     -1.69159      9.73698        -0.008644     -0.009222      0.001115
     -4.23572     -3.35221      7.83949        -0.011397      0.001713     -0.007406
     -3.36044     -0.84460      7.87305        -0.010305      0.001956      0.003331
     -1.78613      0.14546      9.79021        -0.010936      0.011360     -0.003191
     -1.77220      1.36918      2.45522        -0.017605     -0.000952      0.013768
     -1.74378      1.14592      7.35369        -0.005317     -0.003815     -0.011005
     -0.92411      1.81234      4.90106         0.017447      0.000753     -0.002387
     -0.81788      3.51760      6.93453         0.003443     -0.004184      0.001764
     -0.75405     -1.32555      7.79199        -0.007197      0.000656      0.008162
     -0.53522     -1.03379     11.87877        -0.007948      0.004656     -0.008592
     -0.45255     -4.68724      4.77779        -0.002027      0.149879      0.002603
      0.69638     -3.49947      7.69293        -0.013666     -0.002679      0.008881
      0.83105      5.57495      6.67148        -0.003751     -0.004606     -0.007752
      0.78798      1.15700      2.91440        -0.001732      0.005432     -0.013018
      0.89900     -1.84258      9.81223         0.004924      0.005280     -0.001631
      0.88221      1.45852      6.86916        -0.001328     -0.005459      0.013540
      1.45803     -4.94295      9.80591         0.015705      0.000688      0.000730
      1.91367     -1.18628      7.46505        -0.004260     -0.003679     -0.002469
      1.77084     -0.36893      4.86477        -0.020902     -0.019469     -0.005113
     -2.10064      1.07731     12.20832        -0.021806      0.001391     -0.005546
     -5.87135     -1.31113      7.24469        -0.012878      0.000608      0.005179
     -1.76632      5.90671      7.25138         0.001662      0.001401      0.000500
      3.37487      1.18242      3.35922        -0.009648     -0.004748      0.041123
      3.67374      0.90479      6.63123        -0.007535     -0.004784     -0.033443
      4.52734      3.40753      6.96430        -0.014388     -0.001330     -0.010094
     -4.63006     -1.81107      8.16822        -0.017776      0.000798      0.000466
     -1.89097     -0.23963      8.19836        -0.016405      0.003006     -0.003390
     -1.88410     -0.29950     11.36144        -0.018214      0.004666     -0.008462
     -0.68727      5.05084      6.40207        -0.008709     -0.005024     -0.000910
     -0.58484      1.94360      6.49270         0.004048     -0.007764     -0.003173
     -0.54924      1.96853      3.32499        -0.006722      0.002911     -0.011610
      0.72145     -1.93116      8.20295        -0.009623     -0.000287     -0.000957
      0.75265     -1.92800     11.41766        -0.014119      0.001128     -0.006354
      0.85705     -5.00459      8.30542        -0.017734     -0.002762      0.017266
      2.04117      0.25843      3.40089        -0.022668     -0.005678      0.002044
      4.90801      1.88136      6.47170        -0.009786     -0.002696     -0.009726
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78661102 eV

  ML energy  without entropy=     -320.78661102  ML energy(sigma->0) =     -320.78661102

      MLFF:  cpu time      0.0101: real time      0.0182
     LOOP+:  cpu time      0.0101: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.54264369 E(eV): -.32078661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1381  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11941   -13.96411   -14.65786     0.26749    -1.07609    -0.56974
  in kB     -28.11638   -27.80714   -29.18862     0.53266    -2.14285    -1.13454
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.116     -27.807     -29.189       0.533      -2.143      -1.135
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09091      0.25269      6.50978        -0.014694     -0.012305     -0.011655
      0.44566     -3.97973      4.79056         0.064131      0.030098      0.010602
      1.54864     -3.13968      4.72316         0.132480     -0.061847      0.021624
      1.31378     -2.01343      4.77069         0.048940     -0.009435      0.004100
     -1.90990      3.51461      8.65859         0.029368     -0.024543      0.005452
      2.18469     -3.35093      5.59977         0.026928     -0.030384      0.005945
     -5.05055     -1.69163      9.73698        -0.008661     -0.009237      0.001091
     -4.23577     -3.35220      7.83946        -0.011372      0.001689     -0.007431
     -3.36049     -0.84459      7.87307        -0.010309      0.001942      0.003331
     -1.78618      0.14551      9.79020        -0.010930      0.011364     -0.003200
     -1.77228      1.36917      2.45528        -0.017557     -0.000938      0.013709
     -1.74381      1.14591      7.35364        -0.005336     -0.003818     -0.011008
     -0.92404      1.81234      4.90105         0.017372      0.000758     -0.002392
     -0.81787      3.51758      6.93454         0.003501     -0.004189      0.001733
     -0.75408     -1.32555      7.79202        -0.007205      0.000652      0.008155
     -0.53525     -1.03377     11.87873        -0.007959      0.004657     -0.008588
     -0.45256     -4.68658      4.77780        -0.001720      0.149553      0.002548
      0.69632     -3.49948      7.69297        -0.013662     -0.002667      0.008874
      0.83104      5.57493      6.67145        -0.003763     -0.004566     -0.007767
      0.78797      1.15702      2.91435        -0.001754      0.005314     -0.012895
      0.89902     -1.84256      9.81222         0.004902      0.005281     -0.001621
      0.88220      1.45850      6.86922        -0.001353     -0.005543      0.013459
      1.45810     -4.94294      9.80592         0.015636      0.000670      0.000715
      1.91365     -1.18630      7.46504        -0.004262     -0.003702     -0.002465
      1.77074     -0.36901      4.86474        -0.020624     -0.019460     -0.005067
     -2.10074      1.07731     12.20829        -0.021760      0.001409     -0.005550
     -5.87141     -1.31112      7.24471        -0.012879      0.000600      0.005176
     -1.76631      5.90671      7.25138         0.001640      0.001345      0.000488
      3.37483      1.18240      3.35940        -0.009635     -0.004733      0.040918
      3.67371      0.90477      6.63108        -0.007496     -0.004777     -0.033309
      4.52728      3.40752      6.96426        -0.014384     -0.001325     -0.010090
     -4.63010     -1.81107      8.16822        -0.017769      0.000755      0.000436
     -1.89101     -0.23963      8.19835        -0.016411      0.003007     -0.003398
     -1.88414     -0.29949     11.36142        -0.018209      0.004697     -0.008479
     -0.68729      5.05083      6.40206        -0.008690     -0.005048     -0.000960
     -0.58483      1.94358      6.49269         0.004019     -0.007785     -0.003185
     -0.54926      1.96854      3.32496        -0.006705      0.002868     -0.011585
      0.72143     -1.93116      8.20295        -0.009640     -0.000282     -0.000930
      0.75261     -1.92800     11.41764        -0.014140      0.001137     -0.006337
      0.85701     -5.00460      8.30547        -0.017727     -0.002759      0.017198
      2.04111      0.25842      3.40089        -0.022541     -0.005771      0.002070
      4.90798      1.88136      6.47168        -0.009771     -0.002681     -0.009711
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78704672 eV

  ML energy  without entropy=     -320.78704672  ML energy(sigma->0) =     -320.78704672

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.54481228 E(eV): -.32078705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1382  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12107   -13.96695   -14.65646     0.26743    -1.07474    -0.57023
  in kB     -28.11969   -27.81280   -29.18582     0.53254    -2.14017    -1.13552
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.120     -27.813     -29.186       0.532      -2.140      -1.135
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09087      0.25265      6.50975        -0.014578     -0.012325     -0.011624
      0.44604     -3.97955      4.79062         0.064131      0.030041      0.010641
      1.54942     -3.14005      4.72329         0.132099     -0.061463      0.021760
      1.31494     -2.01365      4.77078         0.048703     -0.009397      0.004170
     -1.90921      3.51403      8.65871         0.029286     -0.024318      0.005467
      2.18533     -3.35165      5.59991         0.026868     -0.030224      0.005961
     -5.05059     -1.69167      9.73699        -0.008677     -0.009252      0.001068
     -4.23582     -3.35219      7.83943        -0.011347      0.001664     -0.007456
     -3.36053     -0.84458      7.87308        -0.010313      0.001927      0.003330
     -1.78622      0.14556      9.79019        -0.010924      0.011369     -0.003209
     -1.77235      1.36917      2.45534        -0.017510     -0.000924      0.013650
     -1.74383      1.14589      7.35359        -0.005355     -0.003820     -0.011011
     -0.92396      1.81235      4.90104         0.017296      0.000763     -0.002398
     -0.81785      3.51756      6.93455         0.003558     -0.004195      0.001701
     -0.75411     -1.32555      7.79206        -0.007212      0.000649      0.008148
     -0.53529     -1.03375     11.87869        -0.007970      0.004658     -0.008584
     -0.45257     -4.68592      4.77781        -0.001413      0.149225      0.002494
      0.69626     -3.49949      7.69301        -0.013658     -0.002655      0.008867
      0.83102      5.57491      6.67142        -0.003776     -0.004525     -0.007782
      0.78796      1.15705      2.91429        -0.001777      0.005196     -0.012772
      0.89904     -1.84254      9.81222         0.004881      0.005282     -0.001611
      0.88219      1.45847      6.86928        -0.001378     -0.005626      0.013378
      1.45817     -4.94294      9.80592         0.015566      0.000651      0.000701
      1.91363     -1.18631      7.46503        -0.004263     -0.003726     -0.002460
      1.77065     -0.36910      4.86472        -0.020349     -0.019450     -0.005020
     -2.10084      1.07732     12.20827        -0.021713      0.001426     -0.005553
     -5.87146     -1.31112      7.24474        -0.012880      0.000591      0.005172
     -1.76630      5.90672      7.25138         0.001619      0.001288      0.000476
      3.37479      1.18238      3.35958        -0.009621     -0.004718      0.040713
      3.67368      0.90475      6.63093        -0.007458     -0.004770     -0.033174
      4.52722      3.40752      6.96421        -0.014380     -0.001320     -0.010086
     -4.63015     -1.81107      8.16822        -0.017762      0.000713      0.000405
     -1.89105     -0.23962      8.19834        -0.016417      0.003007     -0.003406
     -1.88419     -0.29948     11.36140        -0.018203      0.004727     -0.008496
     -0.68731      5.05082      6.40206        -0.008671     -0.005072     -0.001009
     -0.58482      1.94356      6.49268         0.003989     -0.007806     -0.003197
     -0.54927      1.96855      3.32493        -0.006688      0.002825     -0.011560
      0.72140     -1.93116      8.20294        -0.009657     -0.000276     -0.000903
      0.75258     -1.92800     11.41763        -0.014161      0.001145     -0.006319
      0.85697     -5.00460      8.30551        -0.017719     -0.002757      0.017129
      2.04106      0.25840      3.40090        -0.022413     -0.005864      0.002096
      4.90796      1.88135      6.47165        -0.009756     -0.002666     -0.009696
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78748082 eV

  ML energy  without entropy=     -320.78748082  ML energy(sigma->0) =     -320.78748082

      MLFF:  cpu time      0.0101: real time      0.0204
     LOOP+:  cpu time      0.0101: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.54697825 E(eV): -.32078748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1383  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12272   -13.96979   -14.65504     0.26738    -1.07340    -0.57072
  in kB     -28.12299   -27.81843   -29.18300     0.53245    -2.13748    -1.13650
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.123     -27.818     -29.183       0.532      -2.137      -1.136
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09083      0.25262      6.50972        -0.014463     -0.012345     -0.011592
      0.44641     -3.97938      4.79068         0.064131      0.029985      0.010681
      1.55020     -3.14041      4.72341         0.131717     -0.061080      0.021894
      1.31609     -2.01387      4.77088         0.048467     -0.009358      0.004238
     -1.90852      3.51345      8.65884         0.029204     -0.024095      0.005483
      2.18596     -3.35236      5.60005         0.026808     -0.030064      0.005978
     -5.05063     -1.69171      9.73699        -0.008693     -0.009267      0.001044
     -4.23587     -3.35218      7.83939        -0.011321      0.001640     -0.007481
     -3.36058     -0.84457      7.87310        -0.010317      0.001912      0.003330
     -1.78627      0.14561      9.79017        -0.010918      0.011374     -0.003218
     -1.77243      1.36917      2.45540        -0.017461     -0.000910      0.013591
     -1.74385      1.14587      7.35355        -0.005374     -0.003822     -0.011014
     -0.92388      1.81235      4.90103         0.017221      0.000768     -0.002403
     -0.81783      3.51755      6.93456         0.003615     -0.004200      0.001670
     -0.75414     -1.32554      7.79210        -0.007219      0.000645      0.008140
     -0.53532     -1.03373     11.87866        -0.007981      0.004659     -0.008579
     -0.45258     -4.68526      4.77782        -0.001107      0.148894      0.002440
      0.69620     -3.49950      7.69305        -0.013653     -0.002642      0.008860
      0.83100      5.57489      6.67138        -0.003788     -0.004484     -0.007796
      0.78795      1.15707      2.91423        -0.001799      0.005078     -0.012650
      0.89907     -1.84251      9.81221         0.004860      0.005283     -0.001601
      0.88219      1.45845      6.86934        -0.001404     -0.005708      0.013297
      1.45824     -4.94294      9.80592         0.015496      0.000633      0.000686
      1.91361     -1.18633      7.46501        -0.004265     -0.003749     -0.002456
      1.77056     -0.36918      4.86470        -0.020076     -0.019439     -0.004974
     -2.10093      1.07732     12.20824        -0.021665      0.001444     -0.005557
     -5.87152     -1.31112      7.24476        -0.012880      0.000583      0.005168
     -1.76630      5.90672      7.25138         0.001597      0.001232      0.000464
      3.37475      1.18236      3.35976        -0.009608     -0.004703      0.040507
      3.67365      0.90473      6.63079        -0.007419     -0.004763     -0.033039
      4.52715      3.40751      6.96417        -0.014375     -0.001315     -0.010082
     -4.63019     -1.81107      8.16823        -0.017755      0.000671      0.000375
     -1.89109     -0.23961      8.19833        -0.016422      0.003008     -0.003414
     -1.88423     -0.29947     11.36138        -0.018198      0.004758     -0.008513
     -0.68733      5.05081      6.40206        -0.008652     -0.005097     -0.001059
     -0.58481      1.94354      6.49267         0.003960     -0.007826     -0.003209
     -0.54929      1.96856      3.32490        -0.006670      0.002783     -0.011534
      0.72138     -1.93116      8.20294        -0.009674     -0.000271     -0.000876
      0.75254     -1.92800     11.41761        -0.014182      0.001154     -0.006301
      0.85692     -5.00461      8.30555        -0.017710     -0.002755      0.017060
      2.04100      0.25839      3.40090        -0.022286     -0.005956      0.002121
      4.90793      1.88134      6.47163        -0.009740     -0.002651     -0.009680
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78791333 eV

  ML energy  without entropy=     -320.78791333  ML energy(sigma->0) =     -320.78791333

      MLFF:  cpu time      0.0100: real time      0.0145
     LOOP+:  cpu time      0.0100: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.54914161 E(eV): -.32078791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1384  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12438   -13.97260   -14.65360     0.26735    -1.07205    -0.57121
  in kB     -28.12627   -27.82405   -29.18014     0.53238    -2.13480    -1.13748
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.126     -27.824     -29.180       0.532      -2.135      -1.137
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09079      0.25259      6.50969        -0.014348     -0.012365     -0.011559
      0.44679     -3.97920      4.79075         0.064129      0.029930      0.010720
      1.55097     -3.14077      4.72354         0.131336     -0.060698      0.022026
      1.31724     -2.01409      4.77098         0.048232     -0.009318      0.004306
     -1.90783      3.51288      8.65897         0.029122     -0.023873      0.005499
      2.18659     -3.35308      5.60019         0.026748     -0.029903      0.005994
     -5.05067     -1.69175      9.73700        -0.008709     -0.009283      0.001021
     -4.23592     -3.35218      7.83936        -0.011295      0.001615     -0.007505
     -3.36062     -0.84457      7.87311        -0.010320      0.001898      0.003329
     -1.78632      0.14566      9.79016        -0.010911      0.011378     -0.003227
     -1.77251      1.36916      2.45546        -0.017413     -0.000897      0.013531
     -1.74388      1.14586      7.35350        -0.005393     -0.003824     -0.011016
     -0.92381      1.81235      4.90102         0.017145      0.000773     -0.002408
     -0.81782      3.51753      6.93456         0.003672     -0.004206      0.001640
     -0.75418     -1.32554      7.79213        -0.007226      0.000642      0.008132
     -0.53536     -1.03371     11.87862        -0.007992      0.004660     -0.008575
     -0.45258     -4.68460      4.77783        -0.000801      0.148561      0.002387
      0.69614     -3.49952      7.69309        -0.013649     -0.002630      0.008853
      0.83099      5.57487      6.67135        -0.003801     -0.004443     -0.007811
      0.78794      1.15709      2.91418        -0.001821      0.004961     -0.012528
      0.89909     -1.84249      9.81220         0.004838      0.005284     -0.001591
      0.88218      1.45842      6.86940        -0.001429     -0.005790      0.013217
      1.45831     -4.94294      9.80593         0.015425      0.000614      0.000672
      1.91359     -1.18635      7.46500        -0.004266     -0.003773     -0.002452
      1.77047     -0.36927      4.86468        -0.019805     -0.019427     -0.004927
     -2.10103      1.07733     12.20822        -0.021617      0.001461     -0.005560
     -5.87158     -1.31112      7.24478        -0.012881      0.000574      0.005164
     -1.76629      5.90673      7.25138         0.001576      0.001176      0.000452
      3.37470      1.18234      3.35994        -0.009594     -0.004689      0.040301
      3.67361      0.90471      6.63064        -0.007380     -0.004756     -0.032903
      4.52709      3.40750      6.96412        -0.014371     -0.001310     -0.010078
     -4.63024     -1.81106      8.16823        -0.017747      0.000628      0.000345
     -1.89114     -0.23960      8.19832        -0.016427      0.003008     -0.003422
     -1.88428     -0.29945     11.36136        -0.018192      0.004789     -0.008530
     -0.68735      5.05079      6.40206        -0.008633     -0.005121     -0.001108
     -0.58480      1.94352      6.49267         0.003930     -0.007847     -0.003220
     -0.54931      1.96856      3.32487        -0.006653      0.002740     -0.011508
      0.72136     -1.93116      8.20294        -0.009690     -0.000266     -0.000849
      0.75251     -1.92799     11.41760        -0.014202      0.001162     -0.006284
      0.85688     -5.00462      8.30560        -0.017702     -0.002752      0.016991
      2.04094      0.25837      3.40091        -0.022160     -0.006048      0.002145
      4.90791      1.88133      6.47160        -0.009725     -0.002636     -0.009664
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78834425 eV

  ML energy  without entropy=     -320.78834425  ML energy(sigma->0) =     -320.78834425

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.55130237 E(eV): -.32078834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1385  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12604   -13.97543   -14.65219     0.26731    -1.07067    -0.57168
  in kB     -28.12959   -27.82968   -29.17733     0.53230    -2.13205    -1.13840
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.129     -27.830     -29.177       0.532      -2.132      -1.138
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09076      0.25256      6.50965        -0.014234     -0.012384     -0.011525
      0.44717     -3.97902      4.79081         0.064119      0.029867      0.010769
      1.55175     -3.14114      4.72367         0.130953     -0.060317      0.022156
      1.31838     -2.01431      4.77108         0.047999     -0.009277      0.004373
     -1.90714      3.51231      8.65910         0.029041     -0.023653      0.005515
      2.18723     -3.35379      5.60033         0.026687     -0.029743      0.006011
     -5.05071     -1.69179      9.73700        -0.008725     -0.009298      0.000998
     -4.23597     -3.35217      7.83933        -0.011268      0.001590     -0.007529
     -3.36067     -0.84456      7.87313        -0.010323      0.001883      0.003328
     -1.78637      0.14571      9.79014        -0.010905      0.011382     -0.003236
     -1.77259      1.36916      2.45552        -0.017364     -0.000883      0.013472
     -1.74390      1.14584      7.35345        -0.005412     -0.003826     -0.011018
     -0.92373      1.81236      4.90101         0.017069      0.000778     -0.002413
     -0.81780      3.51751      6.93457         0.003728     -0.004211      0.001610
     -0.75421     -1.32554      7.79217        -0.007233      0.000638      0.008124
     -0.53539     -1.03368     11.87858        -0.008003      0.004661     -0.008570
     -0.45259     -4.68394      4.77784        -0.000495      0.148226      0.002334
      0.69608     -3.49953      7.69312        -0.013645     -0.002617      0.008845
      0.83097      5.57485      6.67131        -0.003813     -0.004401     -0.007826
      0.78794      1.15712      2.91412        -0.001843      0.004843     -0.012407
      0.89911     -1.84247      9.81219         0.004816      0.005285     -0.001581
      0.88218      1.45840      6.86946        -0.001454     -0.005871      0.013137
      1.45838     -4.94293      9.80593         0.015354      0.000595      0.000657
      1.91357     -1.18636      7.46499        -0.004267     -0.003796     -0.002448
      1.77038     -0.36936      4.86465        -0.019536     -0.019413     -0.004881
     -2.10112      1.07734     12.20820        -0.021569      0.001478     -0.005563
     -5.87163     -1.31111      7.24480        -0.012881      0.000565      0.005160
     -1.76628      5.90674      7.25139         0.001555      0.001119      0.000441
      3.37466      1.18232      3.36012        -0.009580     -0.004675      0.040095
      3.67358      0.90469      6.63049        -0.007341     -0.004749     -0.032766
      4.52703      3.40750      6.96408        -0.014366     -0.001305     -0.010074
     -4.63028     -1.81106      8.16823        -0.017740      0.000585      0.000315
     -1.89118     -0.23960      8.19832        -0.016433      0.003008     -0.003430
     -1.88432     -0.29944     11.36133        -0.018186      0.004819     -0.008547
     -0.68738      5.05078      6.40205        -0.008614     -0.005145     -0.001157
     -0.58479      1.94350      6.49266         0.003900     -0.007867     -0.003231
     -0.54932      1.96857      3.32484        -0.006635      0.002698     -0.011481
      0.72133     -1.93116      8.20294        -0.009707     -0.000260     -0.000823
      0.75247     -1.92799     11.41758        -0.014222      0.001171     -0.006266
      0.85683     -5.00462      8.30564        -0.017693     -0.002750      0.016922
      2.04089      0.25836      3.40091        -0.022026     -0.006130      0.002158
      4.90788      1.88133      6.47158        -0.009710     -0.002621     -0.009648
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78877359 eV

  ML energy  without entropy=     -320.78877359  ML energy(sigma->0) =     -320.78877359

      MLFF:  cpu time      0.0108: real time      0.0121
     LOOP+:  cpu time      0.0108: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.55346054 E(eV): -.32078877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1386  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12768   -13.97823   -14.65073     0.26730    -1.06932    -0.57217
  in kB     -28.13285   -27.83525   -29.17443     0.53229    -2.12936    -1.13938
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.133     -27.835     -29.174       0.532      -2.129      -1.139
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09072      0.25252      6.50962        -0.014120     -0.012402     -0.011490
      0.44755     -3.97885      4.79087         0.064118      0.029816      0.010807
      1.55253     -3.14149      4.72380         0.130570     -0.059938      0.022285
      1.31953     -2.01453      4.77118         0.047766     -0.009235      0.004438
     -1.90645      3.51174      8.65923         0.028959     -0.023435      0.005531
      2.18786     -3.35450      5.60047         0.026626     -0.029583      0.006028
     -5.05075     -1.69183      9.73701        -0.008741     -0.009313      0.000975
     -4.23602     -3.35216      7.83929        -0.011241      0.001566     -0.007553
     -3.36071     -0.84455      7.87314        -0.010324      0.001869      0.003327
     -1.78642      0.14576      9.79013        -0.010898      0.011386     -0.003245
     -1.77266      1.36915      2.45558        -0.017315     -0.000869      0.013412
     -1.74393      1.14582      7.35340        -0.005431     -0.003828     -0.011020
     -0.92366      1.81236      4.90100         0.016992      0.000783     -0.002417
     -0.81779      3.51749      6.93458         0.003784     -0.004217      0.001580
     -0.75424     -1.32554      7.79220        -0.007240      0.000635      0.008115
     -0.53543     -1.03366     11.87854        -0.008013      0.004661     -0.008565
     -0.45259     -4.68328      4.77785        -0.000192      0.147887      0.002282
      0.69602     -3.49954      7.69316        -0.013640     -0.002605      0.008838
      0.83095      5.57483      6.67128        -0.003826     -0.004360     -0.007840
      0.78793      1.15714      2.91406        -0.001866      0.004727     -0.012286
      0.89913     -1.84244      9.81219         0.004795      0.005286     -0.001571
      0.88217      1.45837      6.86952        -0.001480     -0.005952      0.013057
      1.45845     -4.94293      9.80593         0.015283      0.000576      0.000643
      1.91355     -1.18638      7.46498        -0.004268     -0.003820     -0.002444
      1.77029     -0.36944      4.86463        -0.019268     -0.019399     -0.004835
     -2.10122      1.07734     12.20817        -0.021520      0.001496     -0.005566
     -5.87169     -1.31111      7.24483        -0.012881      0.000556      0.005156
     -1.76628      5.90674      7.25139         0.001534      0.001063      0.000430
      3.37462      1.18230      3.36030        -0.009566     -0.004660      0.039889
      3.67355      0.90467      6.63035        -0.007303     -0.004742     -0.032629
      4.52696      3.40749      6.96403        -0.014361     -0.001300     -0.010069
     -4.63033     -1.81106      8.16823        -0.017731      0.000542      0.000286
     -1.89122     -0.23959      8.19831        -0.016438      0.003008     -0.003438
     -1.88437     -0.29943     11.36131        -0.018179      0.004850     -0.008564
     -0.68740      5.05077      6.40205        -0.008595     -0.005169     -0.001206
     -0.58478      1.94348      6.49265         0.003870     -0.007887     -0.003242
     -0.54934      1.96858      3.32481        -0.006618      0.002655     -0.011455
      0.72131     -1.93116      8.20294        -0.009723     -0.000255     -0.000796
      0.75243     -1.92799     11.41756        -0.014242      0.001179     -0.006248
      0.85679     -5.00463      8.30568        -0.017683     -0.002747      0.016852
      2.04083      0.25834      3.40092        -0.021900     -0.006221      0.002181
      4.90786      1.88132      6.47156        -0.009694     -0.002606     -0.009631
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78920133 eV

  ML energy  without entropy=     -320.78920133  ML energy(sigma->0) =     -320.78920133

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.55561613 E(eV): -.32078920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1387  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12932   -13.98101   -14.64926     0.26731    -1.06797    -0.57266
  in kB     -28.13611   -27.84079   -29.17149     0.53230    -2.12667    -1.14036
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.136     -27.841     -29.171       0.532      -2.127      -1.140
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09068      0.25249      6.50959        -0.014006     -0.012419     -0.011454
      0.44793     -3.97867      4.79094         0.064115      0.029766      0.010845
      1.55330     -3.14185      4.72393         0.130187     -0.059559      0.022413
      1.32067     -2.01476      4.77128         0.047535     -0.009193      0.004503
     -1.90576      3.51118      8.65936         0.028878     -0.023217      0.005547
      2.18849     -3.35520      5.60061         0.026565     -0.029424      0.006045
     -5.05078     -1.69188      9.73701        -0.008756     -0.009328      0.000952
     -4.23607     -3.35215      7.83926        -0.011214      0.001541     -0.007576
     -3.36076     -0.84454      7.87316        -0.010326      0.001855      0.003326
     -1.78647      0.14581      9.79011        -0.010891      0.011390     -0.003255
     -1.77274      1.36915      2.45564        -0.017265     -0.000856      0.013352
     -1.74395      1.14581      7.35335        -0.005450     -0.003829     -0.011022
     -0.92358      1.81236      4.90099         0.016916      0.000789     -0.002422
     -0.81777      3.51747      6.93459         0.003839     -0.004222      0.001551
     -0.75427     -1.32553      7.79224        -0.007247      0.000632      0.008107
     -0.53546     -1.03364     11.87850        -0.008024      0.004662     -0.008560
     -0.45259     -4.68262      4.77786         0.000112      0.147545      0.002230
      0.69595     -3.49955      7.69320        -0.013636     -0.002592      0.008830
      0.83093      5.57481      6.67124        -0.003838     -0.004319     -0.007855
      0.78792      1.15716      2.91401        -0.001888      0.004610     -0.012165
      0.89915     -1.84242      9.81218         0.004773      0.005287     -0.001561
      0.88216      1.45835      6.86958        -0.001505     -0.006032      0.012977
      1.45851     -4.94293      9.80594         0.015211      0.000557      0.000629
      1.91354     -1.18640      7.46497        -0.004270     -0.003844     -0.002440
      1.77021     -0.36953      4.86461        -0.019003     -0.019383     -0.004790
     -2.10132      1.07735     12.20815        -0.021470      0.001513     -0.005568
     -5.87175     -1.31111      7.24485        -0.012880      0.000547      0.005151
     -1.76627      5.90675      7.25139         0.001513      0.001007      0.000419
      3.37458      1.18228      3.36048        -0.009551     -0.004646      0.039682
      3.67351      0.90465      6.63020        -0.007264     -0.004735     -0.032492
      4.52690      3.40749      6.96399        -0.014356     -0.001295     -0.010065
     -4.63037     -1.81106      8.16823        -0.017723      0.000499      0.000256
     -1.89126     -0.23958      8.19830        -0.016443      0.003008     -0.003446
     -1.88442     -0.29942     11.36129        -0.018172      0.004880     -0.008581
     -0.68742      5.05075      6.40205        -0.008576     -0.005194     -0.001255
     -0.58477      1.94346      6.49264         0.003840     -0.007907     -0.003253
     -0.54936      1.96858      3.32478        -0.006600      0.002613     -0.011428
      0.72128     -1.93116      8.20293        -0.009740     -0.000249     -0.000769
      0.75240     -1.92798     11.41755        -0.014262      0.001188     -0.006230
      0.85674     -5.00464      8.30572        -0.017673     -0.002744      0.016782
      2.04078      0.25833      3.40092        -0.021774     -0.006310      0.002205
      4.90783      1.88131      6.47153        -0.009679     -0.002590     -0.009614
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.78962750 eV

  ML energy  without entropy=     -320.78962750  ML energy(sigma->0) =     -320.78962750

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.55776914 E(eV): -.32078963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1388  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13095   -13.98379   -14.64777     0.26733    -1.06662    -0.57315
  in kB     -28.13936   -27.84632   -29.16853     0.53234    -2.12398    -1.14134
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.139     -27.846     -29.169       0.532      -2.124      -1.141
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09064      0.25246      6.50956        -0.013893     -0.012436     -0.011416
      0.44831     -3.97849      4.79100         0.064109      0.029715      0.010882
      1.55408     -3.14221      4.72406         0.129803     -0.059182      0.022539
      1.32180     -2.01498      4.77139         0.047305     -0.009150      0.004567
     -1.90507      3.51062      8.65949         0.028797     -0.023002      0.005563
      2.18913     -3.35591      5.60075         0.026503     -0.029264      0.006062
     -5.05082     -1.69192      9.73702        -0.008772     -0.009343      0.000929
     -4.23612     -3.35215      7.83923        -0.011186      0.001516     -0.007598
     -3.36081     -0.84453      7.87317        -0.010327      0.001841      0.003325
     -1.78651      0.14586      9.79010        -0.010884      0.011393     -0.003264
     -1.77282      1.36915      2.45570        -0.017216     -0.000842      0.013291
     -1.74397      1.14579      7.35330        -0.005468     -0.003831     -0.011023
     -0.92350      1.81237      4.90098         0.016838      0.000794     -0.002426
     -0.81775      3.51745      6.93459         0.003894     -0.004227      0.001522
     -0.75430     -1.32553      7.79228        -0.007254      0.000629      0.008098
     -0.53550     -1.03362     11.87847        -0.008035      0.004662     -0.008555
     -0.45260     -4.68196      4.77787         0.000418      0.147204      0.002178
      0.69589     -3.49956      7.69324        -0.013631     -0.002580      0.008822
      0.83092      5.57479      6.67121        -0.003851     -0.004278     -0.007869
      0.78791      1.15718      2.91395        -0.001910      0.004494     -0.012046
      0.89917     -1.84240      9.81217         0.004751      0.005289     -0.001552
      0.88216      1.45832      6.86964        -0.001530     -0.006111      0.012898
      1.45858     -4.94292      9.80594         0.015139      0.000539      0.000614
      1.91352     -1.18641      7.46496        -0.004271     -0.003867     -0.002436
      1.77012     -0.36961      4.86459        -0.018740     -0.019366     -0.004744
     -2.10141      1.07736     12.20812        -0.021420      0.001531     -0.005571
     -5.87180     -1.31111      7.24487        -0.012879      0.000537      0.005147
     -1.76626      5.90675      7.25139         0.001492      0.000951      0.000408
      3.37453      1.18226      3.36066        -0.009536     -0.004633      0.039476
      3.67348      0.90462      6.63006        -0.007225     -0.004728     -0.032353
      4.52683      3.40748      6.96394        -0.014351     -0.001290     -0.010060
     -4.63042     -1.81106      8.16823        -0.017715      0.000455      0.000226
     -1.89130     -0.23957      8.19829        -0.016449      0.003008     -0.003454
     -1.88446     -0.29941     11.36127        -0.018165      0.004911     -0.008597
     -0.68744      5.05074      6.40204        -0.008557     -0.005218     -0.001303
     -0.58476      1.94344      6.49263         0.003810     -0.007926     -0.003264
     -0.54937      1.96859      3.32475        -0.006583      0.002570     -0.011401
      0.72126     -1.93116      8.20293        -0.009757     -0.000244     -0.000743
      0.75236     -1.92798     11.41753        -0.014282      0.001196     -0.006212
      0.85670     -5.00465      8.30577        -0.017662     -0.002741      0.016711
      2.04072      0.25831      3.40093        -0.021649     -0.006399      0.002227
      4.90781      1.88131      6.47151        -0.009663     -0.002575     -0.009597
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79005210 eV

  ML energy  without entropy=     -320.79005210  ML energy(sigma->0) =     -320.79005210

      MLFF:  cpu time      0.0101: real time      0.0200
     LOOP+:  cpu time      0.0101: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.55991959 E(eV): -.32079005E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1389  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13258   -13.98655   -14.64627     0.26736    -1.06526    -0.57364
  in kB     -28.14260   -27.85182   -29.16554     0.53240    -2.12129    -1.14231
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.142     -27.852     -29.166       0.532      -2.121      -1.142
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09061      0.25243      6.50953        -0.013780     -0.012452     -0.011378
      0.44869     -3.97831      4.79106         0.064100      0.029662      0.010919
      1.55486     -3.14257      4.72420         0.129420     -0.058804      0.022664
      1.32294     -2.01519      4.77150         0.047076     -0.009107      0.004630
     -1.90438      3.51006      8.65962         0.028716     -0.022788      0.005579
      2.18976     -3.35661      5.60090         0.026441     -0.029104      0.006079
     -5.05086     -1.69196      9.73702        -0.008787     -0.009358      0.000906
     -4.23617     -3.35214      7.83919        -0.011158      0.001490     -0.007620
     -3.36085     -0.84452      7.87319        -0.010327      0.001827      0.003323
     -1.78656      0.14591      9.79009        -0.010877      0.011397     -0.003273
     -1.77289      1.36914      2.45576        -0.017166     -0.000828      0.013231
     -1.74400      1.14577      7.35325        -0.005487     -0.003832     -0.011024
     -0.92343      1.81237      4.90097         0.016761      0.000799     -0.002431
     -0.81774      3.51743      6.93460         0.003948     -0.004232      0.001494
     -0.75434     -1.32553      7.79231        -0.007260      0.000626      0.008089
     -0.53553     -1.03360     11.87843        -0.008045      0.004663     -0.008550
     -0.45259     -4.68130      4.77788         0.000724      0.146861      0.002128
      0.69583     -3.49957      7.69328        -0.013626     -0.002567      0.008815
      0.83090      5.57477      6.67117        -0.003863     -0.004236     -0.007884
      0.78790      1.15720      2.91390        -0.001932      0.004378     -0.011926
      0.89919     -1.84237      9.81217         0.004728      0.005290     -0.001542
      0.88215      1.45829      6.86969        -0.001555     -0.006190      0.012819
      1.45865     -4.94292      9.80594         0.015066      0.000520      0.000600
      1.91350     -1.18643      7.46495        -0.004272     -0.003891     -0.002432
      1.77003     -0.36970      4.86457        -0.018479     -0.019348     -0.004698
     -2.10151      1.07736     12.20810        -0.021369      0.001548     -0.005574
     -5.87186     -1.31110      7.24490        -0.012879      0.000528      0.005142
     -1.76626      5.90675      7.25139         0.001471      0.000895      0.000398
      3.37449      1.18224      3.36084        -0.009521     -0.004619      0.039269
      3.67345      0.90460      6.62991        -0.007186     -0.004721     -0.032214
      4.52677      3.40748      6.96390        -0.014345     -0.001285     -0.010055
     -4.63046     -1.81106      8.16823        -0.017706      0.000412      0.000197
     -1.89134     -0.23956      8.19828        -0.016454      0.003008     -0.003462
     -1.88451     -0.29939     11.36125        -0.018158      0.004941     -0.008614
     -0.68746      5.05073      6.40204        -0.008538     -0.005242     -0.001352
     -0.58475      1.94342      6.49262         0.003779     -0.007945     -0.003275
     -0.54939      1.96860      3.32472        -0.006565      0.002528     -0.011374
      0.72123     -1.93116      8.20293        -0.009773     -0.000238     -0.000717
      0.75233     -1.92798     11.41752        -0.014301      0.001205     -0.006194
      0.85665     -5.00465      8.30581        -0.017652     -0.002739      0.016640
      2.04066      0.25829      3.40094        -0.021524     -0.006487      0.002249
      4.90779      1.88130      6.47148        -0.009648     -0.002560     -0.009580
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79047512 eV

  ML energy  without entropy=     -320.79047512  ML energy(sigma->0) =     -320.79047512

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.56206749 E(eV): -.32079048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1390  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13420   -13.98930   -14.64476     0.26741    -1.06391    -0.57413
  in kB     -28.14583   -27.85730   -29.16253     0.53249    -2.11860    -1.14329
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.146     -27.857     -29.163       0.532      -2.119      -1.143
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09057      0.25239      6.50950        -0.013667     -0.012468     -0.011339
      0.44908     -3.97814      4.79113         0.064088      0.029610      0.010956
      1.55564     -3.14292      4.72433         0.129037     -0.058427      0.022787
      1.32407     -2.01541      4.77160         0.046849     -0.009064      0.004692
     -1.90369      3.50951      8.65976         0.028636     -0.022575      0.005595
      2.19040     -3.35731      5.60104         0.026378     -0.028945      0.006095
     -5.05090     -1.69200      9.73702        -0.008802     -0.009373      0.000883
     -4.23622     -3.35213      7.83916        -0.011130      0.001465     -0.007642
     -3.36090     -0.84452      7.87320        -0.010327      0.001814      0.003322
     -1.78661      0.14596      9.79007        -0.010869      0.011400     -0.003282
     -1.77297      1.36914      2.45582        -0.017115     -0.000815      0.013170
     -1.74402      1.14575      7.35320        -0.005506     -0.003834     -0.011025
     -0.92335      1.81237      4.90095         0.016684      0.000804     -0.002435
     -0.81772      3.51741      6.93461         0.004002     -0.004238      0.001466
     -0.75437     -1.32552      7.79235        -0.007266      0.000623      0.008080
     -0.53557     -1.03358     11.87839        -0.008055      0.004663     -0.008545
     -0.45259     -4.68064      4.77789         0.001031      0.146516      0.002077
      0.69577     -3.49959      7.69332        -0.013621     -0.002555      0.008807
      0.83088      5.57475      6.67114        -0.003875     -0.004195     -0.007898
      0.78790      1.15722      2.91385        -0.001954      0.004263     -0.011807
      0.89922     -1.84235      9.81216         0.004706      0.005291     -0.001532
      0.88214      1.45826      6.86975        -0.001581     -0.006268      0.012740
      1.45872     -4.94292      9.80594         0.014993      0.000500      0.000586
      1.91348     -1.18645      7.46494        -0.004273     -0.003914     -0.002428
      1.76995     -0.36979      4.86455        -0.018220     -0.019330     -0.004653
     -2.10160      1.07737     12.20807        -0.021318      0.001565     -0.005576
     -5.87192     -1.31110      7.24492        -0.012877      0.000518      0.005137
     -1.76625      5.90676      7.25140         0.001450      0.000839      0.000388
      3.37445      1.18222      3.36101        -0.009506     -0.004606      0.039062
      3.67342      0.90458      6.62977        -0.007147     -0.004715     -0.032075
      4.52671      3.40747      6.96385        -0.014340     -0.001280     -0.010050
     -4.63051     -1.81106      8.16823        -0.017697      0.000368      0.000167
     -1.89139     -0.23956      8.19827        -0.016459      0.003007     -0.003471
     -1.88456     -0.29938     11.36123        -0.018150      0.004971     -0.008631
     -0.68749      5.05071      6.40204        -0.008520     -0.005267     -0.001400
     -0.58474      1.94340      6.49262         0.003748     -0.007964     -0.003285
     -0.54941      1.96860      3.32469        -0.006547      0.002485     -0.011346
      0.72121     -1.93116      8.20293        -0.009789     -0.000233     -0.000690
      0.75229     -1.92798     11.41750        -0.014320      0.001214     -0.006177
      0.85661     -5.00466      8.30585        -0.017640     -0.002736      0.016569
      2.04061      0.25828      3.40094        -0.021399     -0.006574      0.002269
      4.90776      1.88129      6.47146        -0.009632     -0.002544     -0.009562
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79089658 eV

  ML energy  without entropy=     -320.79089658  ML energy(sigma->0) =     -320.79089658

      MLFF:  cpu time      0.0139: real time      0.0141
     LOOP+:  cpu time      0.0139: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.56421284 E(eV): -.32079090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1391  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13582   -13.99205   -14.64323     0.26746    -1.06256    -0.57462
  in kB     -28.14905   -27.86276   -29.15948     0.53261    -2.11590    -1.14426
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.149     -27.863     -29.159       0.533      -2.116      -1.144
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09053      0.25236      6.50947        -0.013555     -0.012483     -0.011298
      0.44946     -3.97796      4.79120         0.064076      0.029559      0.010993
      1.55641     -3.14327      4.72447         0.128653     -0.058050      0.022910
      1.32521     -2.01563      4.77172         0.046623     -0.009020      0.004753
     -1.90300      3.50896      8.65989         0.028556     -0.022364      0.005611
      2.19103     -3.35801      5.60119         0.026315     -0.028786      0.006112
     -5.05094     -1.69204      9.73703        -0.008817     -0.009388      0.000861
     -4.23627     -3.35213      7.83912        -0.011101      0.001440     -0.007663
     -3.36095     -0.84451      7.87322        -0.010327      0.001800      0.003320
     -1.78666      0.14601      9.79006        -0.010862      0.011403     -0.003292
     -1.77305      1.36913      2.45588        -0.017065     -0.000801      0.013109
     -1.74405      1.14574      7.35315        -0.005524     -0.003835     -0.011026
     -0.92328      1.81238      4.90094         0.016606      0.000809     -0.002439
     -0.81770      3.51740      6.93461         0.004055     -0.004243      0.001439
     -0.75440     -1.32552      7.79239        -0.007273      0.000620      0.008070
     -0.53561     -1.03356     11.87835        -0.008065      0.004663     -0.008539
     -0.45259     -4.67998      4.77790         0.001337      0.146169      0.002027
      0.69571     -3.49960      7.69336        -0.013616     -0.002542      0.008799
      0.83087      5.57473      6.67110        -0.003888     -0.004153     -0.007912
      0.78789      1.15724      2.91379        -0.001976      0.004148     -0.011689
      0.89924     -1.84232      9.81215         0.004684      0.005293     -0.001522
      0.88214      1.45824      6.86981        -0.001606     -0.006345      0.012661
      1.45879     -4.94292      9.80595         0.014919      0.000481      0.000572
      1.91346     -1.18647      7.46493        -0.004274     -0.003938     -0.002425
      1.76987     -0.36988      4.86452        -0.017963     -0.019310     -0.004607
     -2.10170      1.07738     12.20805        -0.021267      0.001583     -0.005578
     -5.87198     -1.31110      7.24494        -0.012876      0.000508      0.005132
     -1.76624      5.90676      7.25140         0.001430      0.000783      0.000378
      3.37440      1.18219      3.36119        -0.009491     -0.004593      0.038854
      3.67338      0.90456      6.62962        -0.007107     -0.004708     -0.031935
      4.52664      3.40746      6.96381        -0.014334     -0.001275     -0.010045
     -4.63055     -1.81105      8.16823        -0.017687      0.000324      0.000138
     -1.89143     -0.23955      8.19826        -0.016464      0.003007     -0.003479
     -1.88460     -0.29937     11.36120        -0.018142      0.005002     -0.008648
     -0.68751      5.05070      6.40203        -0.008501     -0.005291     -0.001447
     -0.58473      1.94338      6.49261         0.003717     -0.007983     -0.003296
     -0.54943      1.96861      3.32467        -0.006530      0.002443     -0.011318
      0.72118     -1.93116      8.20293        -0.009806     -0.000227     -0.000664
      0.75225     -1.92797     11.41748        -0.014339      0.001222     -0.006159
      0.85656     -5.00467      8.30590        -0.017629     -0.002733      0.016498
      2.04055      0.25826      3.40095        -0.021274     -0.006661      0.002289
      4.90774      1.88129      6.47143        -0.009616     -0.002529     -0.009544
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79131647 eV

  ML energy  without entropy=     -320.79131647  ML energy(sigma->0) =     -320.79131647

      MLFF:  cpu time      0.0146: real time      0.0149
     LOOP+:  cpu time      0.0146: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.56635567 E(eV): -.32079132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1392  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13743   -13.99478   -14.64169     0.26753    -1.06120    -0.57511
  in kB     -28.15226   -27.86820   -29.15642     0.53275    -2.11321    -1.14524
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.152     -27.868     -29.156       0.533      -2.113      -1.145
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09050      0.25233      6.50944        -0.013443     -0.012497     -0.011256
      0.44985     -3.97778      4.79126         0.064063      0.029510      0.011029
      1.55719     -3.14362      4.72460         0.128270     -0.057674      0.023030
      1.32633     -2.01585      4.77183         0.046398     -0.008976      0.004813
     -1.90231      3.50842      8.66003         0.028476     -0.022155      0.005628
      2.19167     -3.35871      5.60134         0.026252     -0.028627      0.006129
     -5.05098     -1.69208      9.73703        -0.008832     -0.009403      0.000838
     -4.23632     -3.35212      7.83909        -0.011072      0.001415     -0.007684
     -3.36099     -0.84450      7.87323        -0.010327      0.001786      0.003319
     -1.78671      0.14607      9.79004        -0.010854      0.011405     -0.003301
     -1.77313      1.36913      2.45594        -0.017014     -0.000787      0.013047
     -1.74407      1.14572      7.35310        -0.005542     -0.003836     -0.011026
     -0.92320      1.81238      4.90093         0.016528      0.000814     -0.002444
     -0.81768      3.51738      6.93462         0.004108     -0.004248      0.001412
     -0.75443     -1.32552      7.79242        -0.007279      0.000617      0.008061
     -0.53564     -1.03354     11.87831        -0.008075      0.004663     -0.008533
     -0.45259     -4.67932      4.77791         0.001643      0.145820      0.001977
      0.69565     -3.49961      7.69340        -0.013611     -0.002529      0.008790
      0.83085      5.57471      6.67107        -0.003900     -0.004111     -0.007926
      0.78788      1.15726      2.91374        -0.001998      0.004034     -0.011571
      0.89926     -1.84230      9.81215         0.004661      0.005294     -0.001513
      0.88213      1.45821      6.86987        -0.001631     -0.006422      0.012583
      1.45885     -4.94291      9.80595         0.014845      0.000462      0.000557
      1.91344     -1.18648      7.46492        -0.004274     -0.003962     -0.002422
      1.76978     -0.36996      4.86450        -0.017708     -0.019290     -0.004561
     -2.10180      1.07738     12.20802        -0.021215      0.001600     -0.005580
     -5.87204     -1.31110      7.24497        -0.012874      0.000498      0.005127
     -1.76624      5.90677      7.25140         0.001409      0.000727      0.000368
      3.37436      1.18217      3.36137        -0.009475     -0.004580      0.038647
      3.67335      0.90454      6.62948        -0.007068     -0.004701     -0.031795
      4.52658      3.40746      6.96376        -0.014328     -0.001269     -0.010039
     -4.63060     -1.81105      8.16823        -0.017677      0.000280      0.000109
     -1.89147     -0.23954      8.19825        -0.016468      0.003007     -0.003487
     -1.88465     -0.29936     11.36118        -0.018133      0.005032     -0.008664
     -0.68753      5.05069      6.40203        -0.008482     -0.005315     -0.001495
     -0.58472      1.94336      6.49260         0.003686     -0.008002     -0.003306
     -0.54944      1.96862      3.32464        -0.006512      0.002400     -0.011290
      0.72116     -1.93116      8.20292        -0.009822     -0.000222     -0.000638
      0.75222     -1.92797     11.41747        -0.014357      0.001231     -0.006141
      0.85652     -5.00467      8.30594        -0.017617     -0.002730      0.016426
      2.04050      0.25824      3.40095        -0.021149     -0.006746      0.002308
      4.90771      1.88128      6.47141        -0.009600     -0.002514     -0.009526
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79173481 eV

  ML energy  without entropy=     -320.79173481  ML energy(sigma->0) =     -320.79173481

      MLFF:  cpu time      0.0109: real time      0.0246
     LOOP+:  cpu time      0.0109: real time      0.0246

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.56849596 E(eV): -.32079173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1393  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13903   -13.99750   -14.64014     0.26762    -1.05985    -0.57560
  in kB     -28.15546   -27.87361   -29.15332     0.53291    -2.11051    -1.14621
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.155     -27.873     -29.153       0.533      -2.111      -1.146
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09046      0.25229      6.50941        -0.013331     -0.012511     -0.011214
      0.45023     -3.97760      4.79133         0.064050      0.029461      0.011065
      1.55796     -3.14397      4.72474         0.127886     -0.057299      0.023149
      1.32746     -2.01607      4.77194         0.046174     -0.008931      0.004872
     -1.90162      3.50788      8.66016         0.028396     -0.021947      0.005644
      2.19230     -3.35941      5.60148         0.026188     -0.028468      0.006146
     -5.05102     -1.69213      9.73704        -0.008846     -0.009418      0.000816
     -4.23638     -3.35211      7.83906        -0.011042      0.001390     -0.007705
     -3.36104     -0.84449      7.87325        -0.010326      0.001772      0.003317
     -1.78676      0.14612      9.79003        -0.010846      0.011408     -0.003310
     -1.77320      1.36913      2.45600        -0.016962     -0.000774      0.012986
     -1.74410      1.14570      7.35305        -0.005561     -0.003837     -0.011027
     -0.92313      1.81239      4.90092         0.016449      0.000820     -0.002448
     -0.81766      3.51736      6.93463         0.004160     -0.004253      0.001386
     -0.75447     -1.32552      7.79246        -0.007284      0.000614      0.008051
     -0.53568     -1.03352     11.87827        -0.008085      0.004664     -0.008527
     -0.45258     -4.67866      4.77792         0.001947      0.145468      0.001928
      0.69559     -3.49962      7.69344        -0.013606     -0.002517      0.008782
      0.83083      5.57469      6.67103        -0.003913     -0.004070     -0.007940
      0.78787      1.15728      2.91369        -0.002020      0.003919     -0.011454
      0.89928     -1.84228      9.81214         0.004639      0.005296     -0.001503
      0.88212      1.45818      6.86992        -0.001656     -0.006498      0.012505
      1.45892     -4.94291      9.80595         0.014771      0.000443      0.000543
      1.91342     -1.18650      7.46491        -0.004275     -0.003985     -0.002418
      1.76970     -0.37005      4.86448        -0.017455     -0.019268     -0.004516
     -2.10189      1.07739     12.20800        -0.021162      0.001618     -0.005582
     -5.87209     -1.31109      7.24499        -0.012872      0.000488      0.005122
     -1.76623      5.90677      7.25140         0.001389      0.000672      0.000359
      3.37432      1.18215      3.36154        -0.009460     -0.004567      0.038439
      3.67332      0.90452      6.62933        -0.007029     -0.004695     -0.031654
      4.52651      3.40745      6.96372        -0.014322     -0.001264     -0.010034
     -4.63064     -1.81105      8.16823        -0.017667      0.000236      0.000080
     -1.89151     -0.23953      8.19824        -0.016473      0.003007     -0.003495
     -1.88470     -0.29934     11.36116        -0.018125      0.005062     -0.008681
     -0.68755      5.05067      6.40203        -0.008463     -0.005339     -0.001542
     -0.58471      1.94334      6.49259         0.003655     -0.008020     -0.003315
     -0.54946      1.96862      3.32461        -0.006494      0.002358     -0.011262
      0.72113     -1.93116      8.20292        -0.009839     -0.000216     -0.000612
      0.75218     -1.92797     11.41745        -0.014376      0.001239     -0.006123
      0.85647     -5.00468      8.30598        -0.017604     -0.002727      0.016354
      2.04044      0.25823      3.40096        -0.021024     -0.006830      0.002326
      4.90769      1.88128      6.47138        -0.009583     -0.002498     -0.009507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79215159 eV

  ML energy  without entropy=     -320.79215159  ML energy(sigma->0) =     -320.79215159

      MLFF:  cpu time      0.0108: real time      0.0131
     LOOP+:  cpu time      0.0108: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.57063375 E(eV): -.32079215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1394  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14063   -14.00020   -14.63857     0.26771    -1.05850    -0.57609
  in kB     -28.15864   -27.87901   -29.15020     0.53310    -2.10781    -1.14718
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.158     -27.879     -29.150       0.533      -2.108      -1.147
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09042      0.25226      6.50938        -0.013220     -0.012524     -0.011170
      0.45062     -3.97742      4.79139         0.064034      0.029412      0.011101
      1.55874     -3.14432      4.72488         0.127503     -0.056923      0.023267
      1.32859     -2.01629      4.77206         0.045952     -0.008886      0.004930
     -1.90093      3.50734      8.66030         0.028317     -0.021741      0.005660
      2.19294     -3.36010      5.60163         0.026123     -0.028309      0.006163
     -5.05106     -1.69217      9.73704        -0.008861     -0.009433      0.000793
     -4.23643     -3.35211      7.83902        -0.011013      0.001364     -0.007725
     -3.36109     -0.84448      7.87326        -0.010326      0.001758      0.003315
     -1.78681      0.14617      9.79001        -0.010838      0.011410     -0.003319
     -1.77328      1.36912      2.45606        -0.016911     -0.000760      0.012924
     -1.74412      1.14568      7.35300        -0.005579     -0.003838     -0.011027
     -0.92305      1.81239      4.90091         0.016371      0.000825     -0.002451
     -0.81765      3.51734      6.93463         0.004212     -0.004258      0.001360
     -0.75450     -1.32551      7.79250        -0.007290      0.000611      0.008041
     -0.53572     -1.03350     11.87823        -0.008094      0.004664     -0.008521
     -0.45257     -4.67799      4.77793         0.002251      0.145114      0.001880
      0.69553     -3.49963      7.69348        -0.013601     -0.002504      0.008774
      0.83081      5.57467      6.67100        -0.003925     -0.004028     -0.007954
      0.78786      1.15730      2.91363        -0.002042      0.003806     -0.011337
      0.89930     -1.84225      9.81213         0.004616      0.005298     -0.001493
      0.88211      1.45815      6.86998        -0.001681     -0.006574      0.012427
      1.45899     -4.94291      9.80595         0.014696      0.000423      0.000529
      1.91340     -1.18652      7.46489        -0.004276     -0.004009     -0.002415
      1.76962     -0.37014      4.86446        -0.017205     -0.019246     -0.004470
     -2.10199      1.07740     12.20797        -0.021110      0.001635     -0.005584
     -5.87215     -1.31109      7.24501        -0.012869      0.000477      0.005117
     -1.76622      5.90677      7.25140         0.001368      0.000616      0.000350
      3.37428      1.18213      3.36172        -0.009444     -0.004555      0.038231
      3.67329      0.90450      6.62919        -0.006990     -0.004688     -0.031512
      4.52645      3.40745      6.96367        -0.014316     -0.001259     -0.010028
     -4.63069     -1.81105      8.16823        -0.017656      0.000191      0.000051
     -1.89156     -0.23953      8.19824        -0.016477      0.003006     -0.003504
     -1.88474     -0.29933     11.36114        -0.018116      0.005092     -0.008698
     -0.68757      5.05066      6.40202        -0.008445     -0.005364     -0.001588
     -0.58470      1.94332      6.49258         0.003623     -0.008038     -0.003325
     -0.54948      1.96863      3.32458        -0.006477      0.002316     -0.011234
      0.72111     -1.93116      8.20292        -0.009855     -0.000211     -0.000586
      0.75214     -1.92796     11.41744        -0.014394      0.001248     -0.006104
      0.85642     -5.00469      8.30602        -0.017591     -0.002724      0.016281
      2.04039      0.25821      3.40096        -0.020900     -0.006913      0.002343
      4.90766      1.88127      6.47136        -0.009567     -0.002483     -0.009489
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79256682 eV

  ML energy  without entropy=     -320.79256682  ML energy(sigma->0) =     -320.79256682

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.57276903 E(eV): -.32079257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1395  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14222   -14.00290   -14.63699     0.26782    -1.05714    -0.57658
  in kB     -28.16182   -27.88437   -29.14705     0.53332    -2.10511    -1.14815
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.162     -27.884     -29.147       0.533      -2.105      -1.148
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09039      0.25223      6.50935        -0.013110     -0.012536     -0.011126
      0.45101     -3.97724      4.79146         0.064018      0.029364      0.011137
      1.55952     -3.14467      4.72502         0.127120     -0.056549      0.023383
      1.32971     -2.01650      4.77218         0.045731     -0.008841      0.004987
     -1.90024      3.50681      8.66043         0.028238     -0.021536      0.005676
      2.19358     -3.36079      5.60178         0.026059     -0.028151      0.006180
     -5.05110     -1.69221      9.73704        -0.008875     -0.009448      0.000771
     -4.23648     -3.35210      7.83899        -0.010982      0.001339     -0.007745
     -3.36113     -0.84447      7.87328        -0.010325      0.001743      0.003313
     -1.78686      0.14622      9.79000        -0.010829      0.011412     -0.003329
     -1.77336      1.36912      2.45612        -0.016859     -0.000746      0.012862
     -1.74415      1.14567      7.35295        -0.005597     -0.003838     -0.011026
     -0.92298      1.81239      4.90090         0.016292      0.000830     -0.002455
     -0.81763      3.51732      6.93464         0.004264     -0.004262      0.001334
     -0.75453     -1.32551      7.79253        -0.007296      0.000609      0.008030
     -0.53575     -1.03348     11.87820        -0.008104      0.004664     -0.008515
     -0.45256     -4.67733      4.77794         0.002555      0.144759      0.001831
      0.69546     -3.49964      7.69352        -0.013595     -0.002491      0.008766
      0.83080      5.57465      6.67096        -0.003937     -0.003986     -0.007968
      0.78785      1.15732      2.91358        -0.002064      0.003692     -0.011221
      0.89932     -1.84223      9.81212         0.004593      0.005299     -0.001484
      0.88211      1.45812      6.87004        -0.001707     -0.006649      0.012350
      1.45906     -4.94291      9.80596         0.014621      0.000404      0.000515
      1.91338     -1.18654      7.46488        -0.004277     -0.004033     -0.002412
      1.76954     -0.37023      4.86444        -0.016956     -0.019222     -0.004425
     -2.10209      1.07741     12.20794        -0.021056      0.001652     -0.005586
     -5.87221     -1.31109      7.24504        -0.012866      0.000467      0.005111
     -1.76622      5.90678      7.25140         0.001348      0.000560      0.000341
      3.37423      1.18211      3.36189        -0.009428     -0.004543      0.038024
      3.67326      0.90448      6.62904        -0.006951     -0.004682     -0.031370
      4.52638      3.40744      6.96363        -0.014309     -0.001254     -0.010022
     -4.63073     -1.81105      8.16823        -0.017645      0.000147      0.000022
     -1.89160     -0.23952      8.19823        -0.016481      0.003006     -0.003512
     -1.88479     -0.29932     11.36111        -0.018106      0.005122     -0.008714
     -0.68760      5.05065      6.40202        -0.008426     -0.005388     -0.001635
     -0.58469      1.94330      6.49257         0.003591     -0.008056     -0.003335
     -0.54949      1.96863      3.32455        -0.006459      0.002273     -0.011205
      0.72108     -1.93117      8.20292        -0.009872     -0.000205     -0.000560
      0.75210     -1.92796     11.41742        -0.014412      0.001257     -0.006086
      0.85638     -5.00469      8.30607        -0.017578     -0.002720      0.016208
      2.04033      0.25819      3.40097        -0.020776     -0.006996      0.002359
      4.90764      1.88126      6.47133        -0.009551     -0.002467     -0.009470
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79298050 eV

  ML energy  without entropy=     -320.79298050  ML energy(sigma->0) =     -320.79298050

      MLFF:  cpu time      0.0100: real time      0.0175
     LOOP+:  cpu time      0.0100: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.57490181 E(eV): -.32079298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1396  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14381   -14.00555   -14.63541     0.26798    -1.05577    -0.57702
  in kB     -28.16497   -27.88966   -29.14391     0.53363    -2.10239    -1.14905
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.165     -27.890     -29.144       0.534      -2.102      -1.149
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09035      0.25219      6.50932        -0.013000     -0.012548     -0.011080
      0.45140     -3.97707      4.79153         0.064000      0.029316      0.011173
      1.56029     -3.14502      4.72516         0.126734     -0.056172      0.023504
      1.33083     -2.01672      4.77230         0.045511     -0.008795      0.005043
     -1.89955      3.50628      8.66057         0.028159     -0.021332      0.005692
      2.19421     -3.36148      5.60193         0.025994     -0.027992      0.006196
     -5.05114     -1.69226      9.73705        -0.008889     -0.009463      0.000749
     -4.23653     -3.35209      7.83895        -0.010952      0.001314     -0.007764
     -3.36118     -0.84447      7.87329        -0.010324      0.001729      0.003311
     -1.78691      0.14627      9.78998        -0.010821      0.011414     -0.003338
     -1.77344      1.36912      2.45618        -0.016807     -0.000733      0.012800
     -1.74417      1.14565      7.35290        -0.005615     -0.003839     -0.011026
     -0.92290      1.81240      4.90089         0.016213      0.000835     -0.002459
     -0.81761      3.51730      6.93465         0.004315     -0.004267      0.001309
     -0.75457     -1.32551      7.79257        -0.007301      0.000606      0.008020
     -0.53579     -1.03345     11.87816        -0.008113      0.004663     -0.008509
     -0.45255     -4.67667      4.77795         0.002851      0.144390      0.001775
      0.69540     -3.49965      7.69356        -0.013590     -0.002478      0.008757
      0.83078      5.57464      6.67092        -0.003949     -0.003944     -0.007982
      0.78784      1.15733      2.91353        -0.002086      0.003579     -0.011105
      0.89934     -1.84220      9.81212         0.004570      0.005301     -0.001474
      0.88210      1.45809      6.87009        -0.001732     -0.006723      0.012272
      1.45912     -4.94291      9.80596         0.014545      0.000385      0.000501
      1.91336     -1.18656      7.46487        -0.004270     -0.004045     -0.002400
      1.76946     -0.37031      4.86442        -0.016709     -0.019198     -0.004380
     -2.10218      1.07741     12.20792        -0.021002      0.001670     -0.005587
     -5.87227     -1.31109      7.24506        -0.012863      0.000456      0.005106
     -1.76621      5.90678      7.25141         0.001328      0.000505      0.000333
      3.37419      1.18209      3.36207        -0.009412     -0.004531      0.037816
      3.67322      0.90445      6.62890        -0.006911     -0.004676     -0.031228
      4.52632      3.40743      6.96358        -0.014302     -0.001248     -0.010016
     -4.63078     -1.81105      8.16823        -0.017633      0.000102     -0.000007
     -1.89164     -0.23951      8.19822        -0.016485      0.003006     -0.003520
     -1.88484     -0.29930     11.36109        -0.018094      0.005150     -0.008737
     -0.68762      5.05063      6.40202        -0.008408     -0.005412     -0.001681
     -0.58468      1.94328      6.49257         0.003559     -0.008074     -0.003344
     -0.54951      1.96864      3.32452        -0.006441      0.002231     -0.011176
      0.72106     -1.93117      8.20292        -0.009888     -0.000200     -0.000535
      0.75207     -1.92796     11.41741        -0.014430      0.001265     -0.006068
      0.85633     -5.00470      8.30611        -0.017565     -0.002717      0.016135
      2.04028      0.25817      3.40098        -0.020652     -0.007078      0.002375
      4.90761      1.88126      6.47131        -0.009534     -0.002452     -0.009450
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79339263 eV

  ML energy  without entropy=     -320.79339263  ML energy(sigma->0) =     -320.79339263

      MLFF:  cpu time      0.0102: real time      0.0143
     LOOP+:  cpu time      0.0102: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.57703211 E(eV): -.32079339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1397  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14539   -14.00823   -14.63381     0.26811    -1.05442    -0.57751
  in kB     -28.16812   -27.89498   -29.14072     0.53389    -2.09969    -1.15001
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.168     -27.895     -29.141       0.534      -2.100      -1.150
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09032      0.25216      6.50929        -0.012890     -0.012559     -0.011033
      0.45179     -3.97689      4.79160         0.063978      0.029267      0.011208
      1.56107     -3.14536      4.72531         0.126352     -0.055799      0.023617
      1.33194     -2.01694      4.77242         0.045292     -0.008748      0.005098
     -1.89886      3.50575      8.66071         0.028081     -0.021130      0.005708
      2.19485     -3.36217      5.60208         0.025928     -0.027834      0.006214
     -5.05118     -1.69230      9.73705        -0.008903     -0.009478      0.000726
     -4.23658     -3.35209      7.83891        -0.010921      0.001288     -0.007783
     -3.36123     -0.84446      7.87331        -0.010323      0.001715      0.003308
     -1.78696      0.14633      9.78997        -0.010812      0.011416     -0.003347
     -1.77351      1.36911      2.45623        -0.016754     -0.000719      0.012738
     -1.74420      1.14563      7.35285        -0.005633     -0.003839     -0.011025
     -0.92283      1.81240      4.90088         0.016133      0.000841     -0.002462
     -0.81759      3.51728      6.93465         0.004365     -0.004272      0.001285
     -0.75460     -1.32551      7.79261        -0.007307      0.000604      0.008009
     -0.53583     -1.03343     11.87812        -0.008122      0.004663     -0.008502
     -0.45254     -4.67601      4.77796         0.003156      0.144033      0.001727
      0.69534     -3.49967      7.69360        -0.013584     -0.002465      0.008748
      0.83076      5.57462      6.67089        -0.003962     -0.003903     -0.007996
      0.78783      1.15735      2.91348        -0.002108      0.003467     -0.010990
      0.89936     -1.84218      9.81211         0.004547      0.005303     -0.001464
      0.88209      1.45806      6.87015        -0.001757     -0.006797      0.012196
      1.45919     -4.94290      9.80596         0.014469      0.000365      0.000487
      1.91334     -1.18657      7.46486        -0.004271     -0.004069     -0.002397
      1.76939     -0.37040      4.86440        -0.016464     -0.019173     -0.004334
     -2.10228      1.07742     12.20789        -0.020948      0.001687     -0.005589
     -5.87233     -1.31109      7.24508        -0.012860      0.000445      0.005100
     -1.76620      5.90678      7.25141         0.001307      0.000450      0.000324
      3.37415      1.18207      3.36224        -0.009395     -0.004519      0.037607
      3.67319      0.90443      6.62875        -0.006872     -0.004669     -0.031085
      4.52625      3.40743      6.96353        -0.014295     -0.001243     -0.010010
     -4.63083     -1.81105      8.16823        -0.017621      0.000058     -0.000036
     -1.89168     -0.23950      8.19821        -0.016488      0.003005     -0.003528
     -1.88488     -0.29929     11.36107        -0.018084      0.005180     -0.008753
     -0.68764      5.05062      6.40201        -0.008389     -0.005437     -0.001727
     -0.58468      1.94326      6.49256         0.003526     -0.008092     -0.003353
     -0.54953      1.96865      3.32449        -0.006424      0.002189     -0.011147
      0.72103     -1.93117      8.20292        -0.009904     -0.000194     -0.000509
      0.75203     -1.92795     11.41739        -0.014447      0.001274     -0.006050
      0.85629     -5.00471      8.30615        -0.017551     -0.002714      0.016062
      2.04023      0.25816      3.40098        -0.020528     -0.007158      0.002390
      4.90759      1.88125      6.47129        -0.009518     -0.002436     -0.009431
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79380321 eV

  ML energy  without entropy=     -320.79380321  ML energy(sigma->0) =     -320.79380321

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.57915993 E(eV): -.32079380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1398  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14697   -14.01089   -14.63219     0.26825    -1.05306    -0.57799
  in kB     -28.17126   -27.90028   -29.13749     0.53418    -2.09699    -1.15097
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.171     -27.900     -29.137       0.534      -2.097      -1.151
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09028      0.25212      6.50926        -0.012780     -0.012569     -0.010986
      0.45218     -3.97671      4.79166         0.063955      0.029218      0.011243
      1.56184     -3.14571      4.72545         0.125969     -0.055427      0.023728
      1.33306     -2.01715      4.77254         0.045075     -0.008701      0.005153
     -1.89817      3.50523      8.66085         0.028003     -0.020930      0.005725
      2.19549     -3.36285      5.60223         0.025862     -0.027677      0.006231
     -5.05122     -1.69234      9.73705        -0.008917     -0.009493      0.000704
     -4.23663     -3.35208      7.83888        -0.010889      0.001263     -0.007802
     -3.36127     -0.84445      7.87332        -0.010322      0.001700      0.003306
     -1.78701      0.14638      9.78995        -0.010803      0.011417     -0.003357
     -1.77359      1.36911      2.45629        -0.016701     -0.000705      0.012676
     -1.74423      1.14561      7.35280        -0.005651     -0.003839     -0.011024
     -0.92275      1.81240      4.90087         0.016054      0.000846     -0.002466
     -0.81757      3.51726      6.93466         0.004415     -0.004276      0.001261
     -0.75463     -1.32550      7.79264        -0.007312      0.000601      0.007998
     -0.53586     -1.03341     11.87808        -0.008131      0.004663     -0.008496
     -0.45253     -4.67534      4.77797         0.003460      0.143673      0.001680
      0.69528     -3.49968      7.69364        -0.013578     -0.002452      0.008740
      0.83074      5.57460      6.67085        -0.003974     -0.003861     -0.008010
      0.78782      1.15737      2.91343        -0.002130      0.003355     -0.010875
      0.89939     -1.84216      9.81210         0.004524      0.005305     -0.001455
      0.88208      1.45803      6.87021        -0.001782     -0.006870      0.012119
      1.45926     -4.94290      9.80596         0.014393      0.000346      0.000473
      1.91332     -1.18659      7.46485        -0.004271     -0.004093     -0.002392
      1.76931     -0.37049      4.86438        -0.016222     -0.019147     -0.004289
     -2.10237      1.07743     12.20787        -0.020893      0.001704     -0.005590
     -5.87239     -1.31108      7.24511        -0.012856      0.000434      0.005094
     -1.76620      5.90678      7.25141         0.001287      0.000394      0.000316
      3.37410      1.18205      3.36242        -0.009379     -0.004507      0.037399
      3.67316      0.90441      6.62861        -0.006833     -0.004663     -0.030942
      4.52618      3.40742      6.96349        -0.014288     -0.001237     -0.010004
     -4.63087     -1.81105      8.16823        -0.017609      0.000013     -0.000064
     -1.89173     -0.23949      8.19820        -0.016492      0.003005     -0.003537
     -1.88493     -0.29928     11.36105        -0.018074      0.005209     -0.008769
     -0.68766      5.05060      6.40201        -0.008371     -0.005461     -0.001773
     -0.58467      1.94324      6.49255         0.003494     -0.008109     -0.003362
     -0.54954      1.96865      3.32446        -0.006406      0.002147     -0.011118
      0.72100     -1.93117      8.20291        -0.009919     -0.000188     -0.000484
      0.75199     -1.92795     11.41737        -0.014464      0.001282     -0.006032
      0.85624     -5.00472      8.30619        -0.017537     -0.002711      0.015988
      2.04017      0.25814      3.40099        -0.020404     -0.007238      0.002404
      4.90756      1.88124      6.47126        -0.009501     -0.002421     -0.009411
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79421226 eV

  ML energy  without entropy=     -320.79421226  ML energy(sigma->0) =     -320.79421226

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.58128528 E(eV): -.32079421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1399  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14854   -14.01354   -14.63055     0.26841    -1.05170    -0.57847
  in kB     -28.17439   -27.90555   -29.13424     0.53450    -2.09428    -1.15193
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.174     -27.905     -29.134       0.534      -2.094      -1.152
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09024      0.25209      6.50923        -0.012672     -0.012578     -0.010938
      0.45257     -3.97653      4.79173         0.063932      0.029171      0.011277
      1.56262     -3.14605      4.72559         0.125586     -0.055056      0.023838
      1.33417     -2.01737      4.77267         0.044859     -0.008654      0.005206
     -1.89748      3.50471      8.66099         0.027924     -0.020731      0.005741
      2.19612     -3.36354      5.60239         0.025796     -0.027519      0.006248
     -5.05126     -1.69239      9.73706        -0.008931     -0.009507      0.000682
     -4.23668     -3.35208      7.83884        -0.010857      0.001237     -0.007820
     -3.36132     -0.84444      7.87334        -0.010320      0.001685      0.003303
     -1.78706      0.14643      9.78994        -0.010794      0.011419     -0.003366
     -1.77367      1.36911      2.45635        -0.016649     -0.000692      0.012613
     -1.74425      1.14560      7.35275        -0.005669     -0.003839     -0.011023
     -0.92268      1.81241      4.90085         0.015974      0.000851     -0.002469
     -0.81755      3.51724      6.93466         0.004465     -0.004281      0.001237
     -0.75467     -1.32550      7.79268        -0.007317      0.000599      0.007987
     -0.53590     -1.03339     11.87804        -0.008140      0.004662     -0.008489
     -0.45252     -4.67468      4.77797         0.003762      0.143309      0.001632
      0.69521     -3.49969      7.69368        -0.013573     -0.002439      0.008731
      0.83072      5.57458      6.67081        -0.003986     -0.003819     -0.008023
      0.78781      1.15738      2.91338        -0.002152      0.003243     -0.010761
      0.89941     -1.84213      9.81210         0.004501      0.005307     -0.001445
      0.88208      1.45800      6.87026        -0.001807     -0.006942      0.012042
      1.45932     -4.94290      9.80597         0.014316      0.000326      0.000459
      1.91330     -1.18661      7.46484        -0.004271     -0.004116     -0.002388
      1.76923     -0.37058      4.86436        -0.015981     -0.019120     -0.004244
     -2.10247      1.07744     12.20784        -0.020838      0.001721     -0.005592
     -5.87245     -1.31108      7.24513        -0.012852      0.000423      0.005089
     -1.76619      5.90679      7.25141         0.001267      0.000339      0.000308
      3.37406      1.18203      3.36259        -0.009362     -0.004496      0.037191
      3.67313      0.90439      6.62847        -0.006794     -0.004657     -0.030798
      4.52612      3.40742      6.96344        -0.014281     -0.001232     -0.009998
     -4.63092     -1.81105      8.16823        -0.017596     -0.000031     -0.000093
     -1.89177     -0.23949      8.19819        -0.016495      0.003005     -0.003545
     -1.88498     -0.29926     11.36102        -0.018063      0.005239     -0.008786
     -0.68768      5.05059      6.40200        -0.008352     -0.005485     -0.001818
     -0.58466      1.94322      6.49254         0.003461     -0.008126     -0.003371
     -0.54956      1.96866      3.32443        -0.006388      0.002104     -0.011088
      0.72098     -1.93117      8.20291        -0.009935     -0.000182     -0.000459
      0.75195     -1.92795     11.41736        -0.014481      0.001291     -0.006014
      0.85620     -5.00472      8.30623        -0.017522     -0.002708      0.015914
      2.04012      0.25812      3.40100        -0.020281     -0.007317      0.002418
      4.90754      1.88124      6.47124        -0.009485     -0.002406     -0.009391
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79461977 eV

  ML energy  without entropy=     -320.79461977  ML energy(sigma->0) =     -320.79461977

      MLFF:  cpu time      0.0099: real time      0.0207
     LOOP+:  cpu time      0.0099: real time      0.0207

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.58340818 E(eV): -.32079462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1400  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15010   -14.01617   -14.62891     0.26859    -1.05034    -0.57895
  in kB     -28.17751   -27.91080   -29.13096     0.53485    -2.09157    -1.15289
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.177     -27.911     -29.131       0.535      -2.092      -1.153
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09021      0.25205      6.50920        -0.012563     -0.012587     -0.010889
      0.45296     -3.97635      4.79180         0.063909      0.029125      0.011311
      1.56339     -3.14639      4.72574         0.125204     -0.054685      0.023947
      1.33528     -2.01758      4.77279         0.044643     -0.008607      0.005258
     -1.89679      3.50419      8.66113         0.027847     -0.020534      0.005758
      2.19676     -3.36422      5.60254         0.025729     -0.027362      0.006265
     -5.05131     -1.69243      9.73706        -0.008944     -0.009522      0.000660
     -4.23673     -3.35207      7.83881        -0.010825      0.001212     -0.007837
     -3.36137     -0.84443      7.87335        -0.010318      0.001671      0.003301
     -1.78711      0.14648      9.78992        -0.010784      0.011420     -0.003375
     -1.77374      1.36910      2.45641        -0.016595     -0.000678      0.012550
     -1.74428      1.14558      7.35270        -0.005687     -0.003839     -0.011021
     -0.92260      1.81241      4.90084         0.015894      0.000857     -0.002472
     -0.81753      3.51722      6.93467         0.004514     -0.004286      0.001214
     -0.75470     -1.32550      7.79272        -0.007321      0.000597      0.007976
     -0.53594     -1.03337     11.87800        -0.008149      0.004662     -0.008482
     -0.45250     -4.67402      4.77798         0.004063      0.142943      0.001585
      0.69515     -3.49970      7.69372        -0.013567     -0.002426      0.008722
      0.83070      5.57456      6.67078        -0.003998     -0.003777     -0.008037
      0.78780      1.15740      2.91333        -0.002174      0.003132     -0.010648
      0.89943     -1.84211      9.81209         0.004478      0.005309     -0.001436
      0.88207      1.45797      6.87032        -0.001832     -0.007013      0.011966
      1.45939     -4.94290      9.80597         0.014239      0.000306      0.000446
      1.91328     -1.18663      7.46483        -0.004271     -0.004138     -0.002383
      1.76916     -0.37067      4.86434        -0.015742     -0.019092     -0.004200
     -2.10257      1.07744     12.20782        -0.020783      0.001738     -0.005593
     -5.87251     -1.31108      7.24515        -0.012848      0.000412      0.005083
     -1.76619      5.90679      7.25141         0.001247      0.000284      0.000301
      3.37402      1.18201      3.36276        -0.009344     -0.004485      0.036983
      3.67310      0.90437      6.62833        -0.006754     -0.004651     -0.030654
      4.52605      3.40741      6.96340        -0.014274     -0.001227     -0.009991
     -4.63096     -1.81105      8.16823        -0.017583     -0.000076     -0.000121
     -1.89181     -0.23948      8.19818        -0.016498      0.003004     -0.003553
     -1.88503     -0.29925     11.36100        -0.018053      0.005269     -0.008802
     -0.68771      5.05058      6.40200        -0.008334     -0.005509     -0.001863
     -0.58465      1.94320      6.49253         0.003428     -0.008143     -0.003379
     -0.54958      1.96866      3.32440        -0.006370      0.002062     -0.011059
      0.72095     -1.93117      8.20291        -0.009951     -0.000176     -0.000434
      0.75192     -1.92794     11.41734        -0.014498      0.001300     -0.005996
      0.85615     -5.00473      8.30628        -0.017507     -0.002705      0.015840
      2.04006      0.25810      3.40100        -0.020159     -0.007396      0.002430
      4.90751      1.88123      6.47121        -0.009468     -0.002390     -0.009370
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79502576 eV

  ML energy  without entropy=     -320.79502576  ML energy(sigma->0) =     -320.79502576

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.58552863 E(eV): -.32079503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1401  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15166   -14.01879   -14.62725     0.26878    -1.04898    -0.57943
  in kB     -28.18061   -27.91602   -29.12766     0.53522    -2.08886    -1.15384
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.180     -27.916     -29.128       0.535      -2.089      -1.154
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09017      0.25202      6.50917        -0.012455     -0.012596     -0.010838
      0.45336     -3.97617      4.79187         0.063885      0.029080      0.011345
      1.56417     -3.14673      4.72589         0.124821     -0.054315      0.024055
      1.33639     -2.01779      4.77292         0.044430     -0.008559      0.005310
     -1.89610      3.50368      8.66127         0.027769     -0.020338      0.005774
      2.19740     -3.36490      5.60269         0.025662     -0.027204      0.006282
     -5.05135     -1.69247      9.73706        -0.008957     -0.009537      0.000639
     -4.23678     -3.35207      7.83877        -0.010793      0.001187     -0.007855
     -3.36142     -0.84443      7.87337        -0.010317      0.001656      0.003298
     -1.78716      0.14654      9.78990        -0.010775      0.011421     -0.003384
     -1.77382      1.36910      2.45647        -0.016542     -0.000665      0.012487
     -1.74430      1.14556      7.35265        -0.005705     -0.003839     -0.011019
     -0.92253      1.81242      4.90083         0.015814      0.000862     -0.002475
     -0.81751      3.51720      6.93468         0.004562     -0.004290      0.001191
     -0.75474     -1.32549      7.79275        -0.007326      0.000595      0.007964
     -0.53598     -1.03335     11.87796        -0.008158      0.004661     -0.008475
     -0.45248     -4.67335      4.77799         0.004362      0.142575      0.001538
      0.69509     -3.49971      7.69376        -0.013560     -0.002413      0.008713
      0.83069      5.57455      6.67074        -0.004010     -0.003735     -0.008050
      0.78779      1.15741      2.91328        -0.002195      0.003021     -0.010535
      0.89945     -1.84208      9.81208         0.004454      0.005311     -0.001426
      0.88206      1.45794      6.87038        -0.001857     -0.007084      0.011891
      1.45946     -4.94290      9.80597         0.014162      0.000287      0.000432
      1.91326     -1.18665      7.46482        -0.004271     -0.004160     -0.002378
      1.76908     -0.37075      4.86432        -0.015505     -0.019063     -0.004155
     -2.10266      1.07745     12.20779        -0.020727      0.001756     -0.005594
     -5.87257     -1.31108      7.24518        -0.012843      0.000400      0.005076
     -1.76618      5.90679      7.25141         0.001227      0.000229      0.000293
      3.37397      1.18199      3.36293        -0.009327     -0.004474      0.036774
      3.67306      0.90435      6.62818        -0.006715     -0.004645     -0.030509
      4.52599      3.40741      6.96335        -0.014266     -0.001221     -0.009985
     -4.63101     -1.81105      8.16823        -0.017570     -0.000121     -0.000149
     -1.89186     -0.23947      8.19817        -0.016501      0.003004     -0.003562
     -1.88507     -0.29924     11.36098        -0.018042      0.005299     -0.008818
     -0.68773      5.05056      6.40199        -0.008315     -0.005533     -0.001908
     -0.58464      1.94317      6.49252         0.003395     -0.008159     -0.003388
     -0.54959      1.96867      3.32437        -0.006353      0.002020     -0.011029
      0.72093     -1.93117      8.20291        -0.009966     -0.000170     -0.000409
      0.75188     -1.92794     11.41733        -0.014514      0.001308     -0.005977
      0.85610     -5.00474      8.30632        -0.017492     -0.002701      0.015765
      2.04001      0.25808      3.40101        -0.020036     -0.007473      0.002443
      4.90749      1.88122      6.47119        -0.009451     -0.002375     -0.009350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79543022 eV

  ML energy  without entropy=     -320.79543022  ML energy(sigma->0) =     -320.79543022

      MLFF:  cpu time      0.0115: real time      0.0120
     LOOP+:  cpu time      0.0115: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.58764664 E(eV): -.32079543E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1402  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15321   -14.02140   -14.62558     0.26898    -1.04762    -0.57991
  in kB     -28.18369   -27.92121   -29.12433     0.53562    -2.08615    -1.15479
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.184     -27.921     -29.124       0.536      -2.086      -1.155
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09014      0.25199      6.50914        -0.012347     -0.012604     -0.010787
      0.45375     -3.97599      4.79194         0.063859      0.029035      0.011379
      1.56494     -3.14707      4.72603         0.124439     -0.053945      0.024162
      1.33750     -2.01801      4.77305         0.044217     -0.008511      0.005361
     -1.89541      3.50317      8.66141         0.027692     -0.020144      0.005790
      2.19803     -3.36558      5.60285         0.025595     -0.027048      0.006299
     -5.05139     -1.69252      9.73707        -0.008970     -0.009552      0.000617
     -4.23683     -3.35206      7.83874        -0.010760      0.001161     -0.007872
     -3.36147     -0.84442      7.87338        -0.010315      0.001641      0.003295
     -1.78721      0.14659      9.78989        -0.010765      0.011422     -0.003394
     -1.77390      1.36910      2.45653        -0.016488     -0.000651      0.012424
     -1.74433      1.14554      7.35260        -0.005722     -0.003839     -0.011017
     -0.92246      1.81242      4.90082         0.015733      0.000867     -0.002478
     -0.81749      3.51718      6.93468         0.004611     -0.004294      0.001168
     -0.75477     -1.32549      7.79279        -0.007331      0.000593      0.007952
     -0.53601     -1.03332     11.87792        -0.008166      0.004661     -0.008468
     -0.45246     -4.67269      4.77800         0.004661      0.142205      0.001491
      0.69503     -3.49972      7.69380        -0.013554     -0.002400      0.008704
      0.83067      5.57453      6.67070        -0.004022     -0.003693     -0.008063
      0.78778      1.15743      2.91323        -0.002217      0.002911     -0.010422
      0.89947     -1.84206      9.81208         0.004430      0.005313     -0.001417
      0.88205      1.45790      6.87043        -0.001882     -0.007155      0.011815
      1.45952     -4.94290      9.80597         0.014084      0.000267      0.000418
      1.91324     -1.18667      7.46481        -0.004270     -0.004182     -0.002373
      1.76901     -0.37084      4.86430        -0.015270     -0.019034     -0.004111
     -2.10276      1.07746     12.20776        -0.020670      0.001773     -0.005595
     -5.87263     -1.31108      7.24520        -0.012839      0.000389      0.005070
     -1.76617      5.90679      7.25141         0.001207      0.000174      0.000286
      3.37393      1.18197      3.36311        -0.009310     -0.004463      0.036566
      3.67303      0.90433      6.62804        -0.006676     -0.004639     -0.030364
      4.52592      3.40740      6.96330        -0.014259     -0.001216     -0.009978
     -4.63106     -1.81105      8.16823        -0.017556     -0.000166     -0.000177
     -1.89190     -0.23946      8.19816        -0.016503      0.003004     -0.003570
     -1.88512     -0.29922     11.36095        -0.018030      0.005328     -0.008834
     -0.68775      5.05055      6.40199        -0.008297     -0.005557     -0.001952
     -0.58463      1.94315      6.49251         0.003362     -0.008175     -0.003396
     -0.54961      1.96868      3.32434        -0.006335      0.001978     -0.010999
      0.72090     -1.93117      8.20291        -0.009982     -0.000164     -0.000385
      0.75184     -1.92794     11.41731        -0.014531      0.001317     -0.005959
      0.85606     -5.00474      8.30636        -0.017476     -0.002698      0.015690
      2.03996      0.25806      3.40101        -0.019914     -0.007550      0.002454
      4.90746      1.88122      6.47116        -0.009434     -0.002360     -0.009329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79583316 eV

  ML energy  without entropy=     -320.79583316  ML energy(sigma->0) =     -320.79583316

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.58976223 E(eV): -.32079583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1403  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15475   -14.02399   -14.62389     0.26919    -1.04625    -0.58038
  in kB     -28.18677   -27.92638   -29.12097     0.53604    -2.08343    -1.15574
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.187     -27.926     -29.121       0.536      -2.083      -1.156
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09011      0.25195      6.50911        -0.012240     -0.012611     -0.010736
      0.45415     -3.97581      4.79201         0.063832      0.028990      0.011412
      1.56572     -3.14741      4.72618         0.124057     -0.053576      0.024267
      1.33860     -2.01822      4.77318         0.044005     -0.008463      0.005410
     -1.89472      3.50266      8.66156         0.027616     -0.019951      0.005806
      2.19867     -3.36626      5.60300         0.025527     -0.026891      0.006315
     -5.05143     -1.69256      9.73707        -0.008983     -0.009566      0.000595
     -4.23688     -3.35205      7.83870        -0.010727      0.001136     -0.007888
     -3.36151     -0.84441      7.87340        -0.010312      0.001626      0.003292
     -1.78726      0.14664      9.78987        -0.010755      0.011422     -0.003403
     -1.77398      1.36909      2.45659        -0.016434     -0.000638      0.012361
     -1.74436      1.14553      7.35255        -0.005740     -0.003838     -0.011015
     -0.92238      1.81242      4.90081         0.015653      0.000873     -0.002481
     -0.81747      3.51716      6.93469         0.004659     -0.004299      0.001146
     -0.75480     -1.32549      7.79283        -0.007335      0.000591      0.007940
     -0.53605     -1.03330     11.87788        -0.008174      0.004660     -0.008460
     -0.45244     -4.67203      4.77800         0.004960      0.141833      0.001444
      0.69496     -3.49973      7.69384        -0.013548     -0.002387      0.008694
      0.83065      5.57451      6.67066        -0.004034     -0.003650     -0.008077
      0.78777      1.15744      2.91318        -0.002239      0.002801     -0.010311
      0.89949     -1.84203      9.81207         0.004407      0.005315     -0.001407
      0.88204      1.45787      6.87049        -0.001907     -0.007224      0.011740
      1.45959     -4.94290      9.80597         0.014006      0.000247      0.000404
      1.91322     -1.18669      7.46480        -0.004268     -0.004203     -0.002368
      1.76894     -0.37093      4.86428        -0.015037     -0.019003     -0.004066
     -2.10286      1.07747     12.20774        -0.020613      0.001790     -0.005596
     -5.87269     -1.31107      7.24522        -0.012833      0.000377      0.005064
     -1.76617      5.90679      7.25142         0.001188      0.000119      0.000279
      3.37389      1.18194      3.36328        -0.009292     -0.004452      0.036357
      3.67300      0.90430      6.62790        -0.006637     -0.004633     -0.030218
      4.52585      3.40739      6.96326        -0.014251     -0.001210     -0.009971
     -4.63110     -1.81105      8.16823        -0.017542     -0.000211     -0.000205
     -1.89194     -0.23946      8.19815        -0.016506      0.003003     -0.003578
     -1.88517     -0.29921     11.36093        -0.018018      0.005357     -0.008850
     -0.68777      5.05053      6.40198        -0.008279     -0.005582     -0.001996
     -0.58462      1.94313      6.49250         0.003328     -0.008191     -0.003404
     -0.54963      1.96868      3.32431        -0.006317      0.001936     -0.010968
      0.72087     -1.93117      8.20291        -0.009997     -0.000158     -0.000360
      0.75180     -1.92793     11.41729        -0.014547      0.001325     -0.005941
      0.85601     -5.00475      8.30640        -0.017460     -0.002695      0.015615
      2.03990      0.25804      3.40102        -0.019792     -0.007625      0.002465
      4.90744      1.88121      6.47114        -0.009417     -0.002344     -0.009308
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79623458 eV

  ML energy  without entropy=     -320.79623458  ML energy(sigma->0) =     -320.79623458

      MLFF:  cpu time      0.0100: real time      0.0185
     LOOP+:  cpu time      0.0100: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.59187540 E(eV): -.32079623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1404  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15629   -14.02658   -14.62219     0.26941    -1.04489    -0.58086
  in kB     -28.18983   -27.93152   -29.11759     0.53649    -2.08071    -1.15668
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.190     -27.931     -29.118       0.536      -2.081      -1.157
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09007      0.25192      6.50908        -0.012134     -0.012617     -0.010683
      0.45455     -3.97563      4.79208         0.063803      0.028945      0.011444
      1.56649     -3.14774      4.72633         0.123675     -0.053208      0.024371
      1.33970     -2.01843      4.77332         0.043795     -0.008414      0.005459
     -1.89403      3.50216      8.66170         0.027539     -0.019760      0.005822
      2.19931     -3.36693      5.60316         0.025459     -0.026734      0.006332
     -5.05147     -1.69261      9.73707        -0.008996     -0.009581      0.000574
     -4.23693     -3.35205      7.83866        -0.010693      0.001110     -0.007904
     -3.36156     -0.84440      7.87342        -0.010310      0.001611      0.003289
     -1.78731      0.14670      9.78986        -0.010745      0.011422     -0.003412
     -1.77405      1.36909      2.45664        -0.016380     -0.000624      0.012297
     -1.74438      1.14551      7.35249        -0.005757     -0.003838     -0.011013
     -0.92231      1.81243      4.90080         0.015572      0.000878     -0.002484
     -0.81744      3.51714      6.93469         0.004706     -0.004303      0.001125
     -0.75484     -1.32549      7.79286        -0.007339      0.000589      0.007928
     -0.53609     -1.03328     11.87784        -0.008183      0.004659     -0.008453
     -0.45242     -4.67136      4.77801         0.005258      0.141459      0.001397
      0.69490     -3.49974      7.69388        -0.013541     -0.002374      0.008685
      0.83063      5.57449      6.67063        -0.004046     -0.003608     -0.008090
      0.78776      1.15746      2.91313        -0.002260      0.002692     -0.010199
      0.89951     -1.84201      9.81206         0.004383      0.005317     -0.001398
      0.88203      1.45784      6.87054        -0.001932     -0.007293      0.011665
      1.45966     -4.94289      9.80598         0.013927      0.000227      0.000390
      1.91320     -1.18671      7.46478        -0.004267     -0.004224     -0.002362
      1.76887     -0.37102      4.86426        -0.014806     -0.018972     -0.004022
     -2.10295      1.07748     12.20771        -0.020556      0.001807     -0.005596
     -5.87275     -1.31107      7.24525        -0.012828      0.000365      0.005057
     -1.76616      5.90679      7.25142         0.001168      0.000065      0.000272
      3.37384      1.18192      3.36345        -0.009274     -0.004442      0.036149
      3.67297      0.90428      6.62776        -0.006598     -0.004627     -0.030072
      4.52579      3.40739      6.96321        -0.014242     -0.001205     -0.009964
     -4.63115     -1.81105      8.16823        -0.017527     -0.000256     -0.000233
     -1.89199     -0.23945      8.19814        -0.016508      0.003003     -0.003586
     -1.88522     -0.29919     11.36091        -0.018006      0.005387     -0.008867
     -0.68779      5.05052      6.40198        -0.008260     -0.005606     -0.002040
     -0.58461      1.94311      6.49249         0.003295     -0.008207     -0.003412
     -0.54964      1.96869      3.32429        -0.006300      0.001895     -0.010938
      0.72085     -1.93117      8.20291        -0.010012     -0.000152     -0.000335
      0.75176     -1.92793     11.41728        -0.014562      0.001334     -0.005923
      0.85596     -5.00476      8.30644        -0.017444     -0.002691      0.015540
      2.03985      0.25802      3.40103        -0.019671     -0.007700      0.002475
      4.90741      1.88120      6.47111        -0.009400     -0.002329     -0.009287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79663448 eV

  ML energy  without entropy=     -320.79663448  ML energy(sigma->0) =     -320.79663448

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.59398616 E(eV): -.32079663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1405  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15782   -14.02915   -14.62048     0.26965    -1.04352    -0.58133
  in kB     -28.19288   -27.93664   -29.11418     0.53697    -2.07799    -1.15762
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.193     -27.937     -29.114       0.537      -2.078      -1.158
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09004      0.25188      6.50905        -0.012028     -0.012623     -0.010629
      0.45495     -3.97545      4.79215         0.063772      0.028900      0.011477
      1.56726     -3.14808      4.72649         0.123293     -0.052840      0.024474
      1.34080     -2.01864      4.77345         0.043586     -0.008365      0.005507
     -1.89334      3.50166      8.66185         0.027463     -0.019571      0.005838
      2.19995     -3.36760      5.60332         0.025391     -0.026578      0.006349
     -5.05151     -1.69265      9.73708        -0.009009     -0.009596      0.000553
     -4.23698     -3.35204      7.83862        -0.010659      0.001085     -0.007920
     -3.36161     -0.84440      7.87343        -0.010307      0.001596      0.003286
     -1.78736      0.14675      9.78984        -0.010735      0.011423     -0.003421
     -1.77413      1.36909      2.45670        -0.016325     -0.000611      0.012234
     -1.74441      1.14549      7.35244        -0.005775     -0.003837     -0.011010
     -0.92224      1.81243      4.90079         0.015491      0.000884     -0.002487
     -0.81742      3.51712      6.93470         0.004753     -0.004307      0.001104
     -0.75487     -1.32548      7.79290        -0.007343      0.000587      0.007916
     -0.53613     -1.03326     11.87780        -0.008191      0.004659     -0.008445
     -0.45240     -4.67070      4.77802         0.005556      0.141084      0.001351
      0.69484     -3.49976      7.69393        -0.013535     -0.002361      0.008676
      0.83061      5.57448      6.67059        -0.004058     -0.003566     -0.008103
      0.78775      1.15747      2.91308        -0.002282      0.002584     -0.010089
      0.89953     -1.84198      9.81206         0.004359      0.005320     -0.001389
      0.88202      1.45780      6.87060        -0.001957     -0.007362      0.011590
      1.45972     -4.94289      9.80598         0.013849      0.000208      0.000377
      1.91318     -1.18673      7.46477        -0.004265     -0.004244     -0.002356
      1.76880     -0.37111      4.86424        -0.014577     -0.018940     -0.003979
     -2.10305      1.07748     12.20769        -0.020498      0.001824     -0.005597
     -5.87281     -1.31107      7.24527        -0.012822      0.000353      0.005051
     -1.76616      5.90679      7.25142         0.001148      0.000010      0.000266
      3.37380      1.18190      3.36362        -0.009256     -0.004432      0.035940
      3.67294      0.90426      6.62761        -0.006559     -0.004621     -0.029926
      4.52572      3.40738      6.96316        -0.014234     -0.001199     -0.009957
     -4.63120     -1.81105      8.16823        -0.017512     -0.000301     -0.000261
     -1.89203     -0.23944      8.19813        -0.016510      0.003002     -0.003594
     -1.88526     -0.29918     11.36088        -0.017993      0.005416     -0.008883
     -0.68782      5.05050      6.40197        -0.008242     -0.005630     -0.002084
     -0.58460      1.94309      6.49249         0.003261     -0.008223     -0.003420
     -0.54966      1.96869      3.32426        -0.006282      0.001853     -0.010907
      0.72082     -1.93117      8.20291        -0.010028     -0.000145     -0.000311
      0.75172     -1.92793     11.41726        -0.014578      0.001342     -0.005904
      0.85592     -5.00477      8.30649        -0.017427     -0.002688      0.015464
      2.03980      0.25800      3.40103        -0.019550     -0.007774      0.002484
      4.90739      1.88120      6.47109        -0.009383     -0.002314     -0.009265
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79703288 eV

  ML energy  without entropy=     -320.79703288  ML energy(sigma->0) =     -320.79703288

      MLFF:  cpu time      0.0100: real time      0.0195
     LOOP+:  cpu time      0.0100: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.59609452 E(eV): -.32079703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1406  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15935   -14.03170   -14.61875     0.26990    -1.04215    -0.58180
  in kB     -28.19591   -27.94173   -29.11074     0.53747    -2.07527    -1.15855
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.196     -27.942     -29.111       0.537      -2.075      -1.159
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.09000      0.25185      6.50902        -0.011922     -0.012629     -0.010575
      0.45534     -3.97527      4.79223         0.063741      0.028855      0.011508
      1.56804     -3.14841      4.72664         0.122912     -0.052474      0.024575
      1.34190     -2.01886      4.77359         0.043378     -0.008316      0.005554
     -1.89265      3.50117      8.66199         0.027387     -0.019383      0.005854
      2.20058     -3.36827      5.60348         0.025323     -0.026422      0.006366
     -5.05156     -1.69270      9.73708        -0.009021     -0.009611      0.000531
     -4.23703     -3.35204      7.83859        -0.010625      0.001059     -0.007935
     -3.36166     -0.84439      7.87345        -0.010305      0.001580      0.003283
     -1.78741      0.14680      9.78983        -0.010724      0.011422     -0.003430
     -1.77421      1.36908      2.45676        -0.016271     -0.000597      0.012170
     -1.74444      1.14547      7.35239        -0.005792     -0.003836     -0.011007
     -0.92216      1.81244      4.90077         0.015410      0.000889     -0.002489
     -0.81740      3.51710      6.93470         0.004799     -0.004311      0.001083
     -0.75491     -1.32548      7.79294        -0.007347      0.000585      0.007903
     -0.53617     -1.03324     11.87776        -0.008199      0.004658     -0.008437
     -0.45238     -4.67003      4.77802         0.005853      0.140706      0.001304
      0.69477     -3.49977      7.69397        -0.013528     -0.002348      0.008666
      0.83059      5.57446      6.67055        -0.004070     -0.003524     -0.008116
      0.78774      1.15748      2.91303        -0.002303      0.002475     -0.009979
      0.89955     -1.84196      9.81205         0.004335      0.005322     -0.001379
      0.88202      1.45777      6.87065        -0.001982     -0.007429      0.011516
      1.45979     -4.94289      9.80598         0.013769      0.000188      0.000363
      1.91316     -1.18675      7.46476        -0.004263     -0.004264     -0.002349
      1.76873     -0.37120      4.86422        -0.014350     -0.018907     -0.003935
     -2.10315      1.07749     12.20766        -0.020440      0.001842     -0.005597
     -5.87287     -1.31107      7.24530        -0.012816      0.000341      0.005044
     -1.76615      5.90679      7.25142         0.001129     -0.000044      0.000259
      3.37376      1.18188      3.36379        -0.009237     -0.004421      0.035731
      3.67291      0.90424      6.62747        -0.006520     -0.004615     -0.029779
      4.52565      3.40738      6.96312        -0.014226     -0.001194     -0.009949
     -4.63124     -1.81105      8.16823        -0.017497     -0.000346     -0.000288
     -1.89208     -0.23943      8.19812        -0.016512      0.003002     -0.003603
     -1.88531     -0.29916     11.36086        -0.017981      0.005445     -0.008899
     -0.68784      5.05049      6.40197        -0.008224     -0.005654     -0.002127
     -0.58459      1.94307      6.49248         0.003227     -0.008238     -0.003427
     -0.54968      1.96870      3.32423        -0.006264      0.001811     -0.010877
      0.72079     -1.93117      8.20291        -0.010043     -0.000139     -0.000287
      0.75168     -1.92792     11.41725        -0.014593      0.001350     -0.005886
      0.85587     -5.00477      8.30653        -0.017410     -0.002684      0.015389
      2.03975      0.25798      3.40104        -0.019429     -0.007848      0.002493
      4.90736      1.88119      6.47106        -0.009366     -0.002299     -0.009243
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79742977 eV

  ML energy  without entropy=     -320.79742977  ML energy(sigma->0) =     -320.79742977

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.59820049 E(eV): -.32079743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1407  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16087   -14.03425   -14.61702     0.27017    -1.04079    -0.58227
  in kB     -28.19894   -27.94680   -29.10729     0.53799    -2.07255    -1.15949
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.199     -27.947     -29.107       0.538      -2.073      -1.159
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08997      0.25181      6.50899        -0.011817     -0.012633     -0.010520
      0.45574     -3.97508      4.79230         0.063708      0.028811      0.011540
      1.56881     -3.14874      4.72679         0.122531     -0.052108      0.024675
      1.34299     -2.01907      4.77372         0.043171     -0.008267      0.005600
     -1.89196      3.50067      8.66214         0.027311     -0.019196      0.005870
      2.20122     -3.36894      5.60364         0.025254     -0.026267      0.006383
     -5.05160     -1.69274      9.73708        -0.009033     -0.009625      0.000510
     -4.23708     -3.35203      7.83855        -0.010591      0.001034     -0.007950
     -3.36171     -0.84438      7.87346        -0.010302      0.001565      0.003279
     -1.78746      0.14686      9.78981        -0.010714      0.011422     -0.003439
     -1.77428      1.36908      2.45682        -0.016216     -0.000584      0.012106
     -1.74446      1.14545      7.35234        -0.005809     -0.003835     -0.011004
     -0.92209      1.81244      4.90076         0.015329      0.000895     -0.002492
     -0.81738      3.51708      6.93471         0.004845     -0.004315      0.001063
     -0.75494     -1.32548      7.79298        -0.007351      0.000584      0.007890
     -0.53621     -1.03322     11.87772        -0.008207      0.004657     -0.008429
     -0.45235     -4.66937      4.77803         0.006149      0.140328      0.001258
      0.69471     -3.49978      7.69401        -0.013521     -0.002335      0.008656
      0.83057      5.57444      6.67051        -0.004082     -0.003482     -0.008129
      0.78773      1.15749      2.91298        -0.002325      0.002368     -0.009870
      0.89957     -1.84193      9.81204         0.004311      0.005324     -0.001370
      0.88201      1.45773      6.87071        -0.002007     -0.007496      0.011442
      1.45985     -4.94289      9.80598         0.013690      0.000168      0.000350
      1.91314     -1.18677      7.46475        -0.004261     -0.004284     -0.002343
      1.76866     -0.37129      4.86421        -0.014125     -0.018873     -0.003891
     -2.10324      1.07750     12.20763        -0.020382      0.001859     -0.005598
     -5.87293     -1.31107      7.24532        -0.012810      0.000329      0.005037
     -1.76615      5.90680      7.25142         0.001109     -0.000098      0.000253
      3.37371      1.18186      3.36396        -0.009219     -0.004412      0.035523
      3.67288      0.90422      6.62733        -0.006481     -0.004610     -0.029632
      4.52559      3.40737      6.96307        -0.014217     -0.001188     -0.009942
     -4.63129     -1.81105      8.16823        -0.017482     -0.000391     -0.000315
     -1.89212     -0.23942      8.19811        -0.016514      0.003002     -0.003611
     -1.88536     -0.29915     11.36084        -0.017967      0.005473     -0.008915
     -0.68786      5.05047      6.40196        -0.008206     -0.005677     -0.002170
     -0.58458      1.94304      6.49247         0.003193     -0.008253     -0.003434
     -0.54969      1.96870      3.32420        -0.006247      0.001770     -0.010846
      0.72077     -1.93117      8.20290        -0.010058     -0.000133     -0.000262
      0.75164     -1.92792     11.41723        -0.014608      0.001359     -0.005868
      0.85582     -5.00478      8.30657        -0.017393     -0.002680      0.015312
      2.03969      0.25796      3.40105        -0.019309     -0.007920      0.002502
      4.90734      1.88119      6.47104        -0.009349     -0.002283     -0.009221
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79782516 eV

  ML energy  without entropy=     -320.79782516  ML energy(sigma->0) =     -320.79782516

      MLFF:  cpu time      0.0100: real time      0.0233
     LOOP+:  cpu time      0.0100: real time      0.0233

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.60030408 E(eV): -.32079783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1408  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16238   -14.03678   -14.61527     0.27044    -1.03942    -0.58274
  in kB     -28.20195   -27.95184   -29.10381     0.53854    -2.06983    -1.16042
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.202     -27.952     -29.104       0.538      -2.070      -1.160
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08994      0.25178      6.50896        -0.011712     -0.012637     -0.010464
      0.45614     -3.97490      4.79237         0.063675      0.028768      0.011571
      1.56958     -3.14907      4.72694         0.122150     -0.051743      0.024774
      1.34409     -2.01928      4.77386         0.042965     -0.008217      0.005645
     -1.89127      3.50019      8.66229         0.027236     -0.019011      0.005886
      2.20186     -3.36960      5.60380         0.025184     -0.026111      0.006400
     -5.05164     -1.69279      9.73708        -0.009046     -0.009640      0.000489
     -4.23713     -3.35203      7.83851        -0.010556      0.001008     -0.007965
     -3.36176     -0.84437      7.87348        -0.010299      0.001550      0.003276
     -1.78751      0.14691      9.78979        -0.010703      0.011422     -0.003448
     -1.77436      1.36908      2.45687        -0.016161     -0.000570      0.012042
     -1.74449      1.14544      7.35229        -0.005827     -0.003834     -0.011001
     -0.92202      1.81244      4.90075         0.015247      0.000900     -0.002494
     -0.81736      3.51706      6.93471         0.004891     -0.004319      0.001043
     -0.75498     -1.32547      7.79301        -0.007355      0.000582      0.007877
     -0.53624     -1.03319     11.87768        -0.008214      0.004656     -0.008421
     -0.45232     -4.66870      4.77804         0.006444      0.139948      0.001213
      0.69464     -3.49979      7.69405        -0.013514     -0.002321      0.008646
      0.83055      5.57443      6.67047        -0.004094     -0.003439     -0.008141
      0.78772      1.15751      2.91294        -0.002346      0.002261     -0.009761
      0.89959     -1.84191      9.81204         0.004287      0.005326     -0.001361
      0.88200      1.45770      6.87076        -0.002032     -0.007562      0.011369
      1.45992     -4.94289      9.80598         0.013610      0.000148      0.000336
      1.91312     -1.18679      7.46474        -0.004259     -0.004304     -0.002337
      1.76859     -0.37138      4.86419        -0.013902     -0.018839     -0.003848
     -2.10334      1.07751     12.20761        -0.020323      0.001876     -0.005598
     -5.87299     -1.31107      7.24534        -0.012804      0.000316      0.005030
     -1.76614      5.90679      7.25142         0.001090     -0.000152      0.000247
      3.37367      1.18184      3.36413        -0.009200     -0.004402      0.035314
      3.67285      0.90419      6.62719        -0.006442     -0.004604     -0.029484
      4.52552      3.40737      6.96302        -0.014208     -0.001183     -0.009934
     -4.63134     -1.81105      8.16823        -0.017466     -0.000436     -0.000342
     -1.89217     -0.23941      8.19810        -0.016515      0.003001     -0.003619
     -1.88541     -0.29914     11.36081        -0.017954      0.005502     -0.008931
     -0.68788      5.05046      6.40196        -0.008188     -0.005701     -0.002212
     -0.58458      1.94302      6.49246         0.003158     -0.008268     -0.003442
     -0.54971      1.96871      3.32417        -0.006229      0.001728     -0.010815
      0.72074     -1.93117      8.20290        -0.010073     -0.000126     -0.000238
      0.75161     -1.92792     11.41722        -0.014623      0.001367     -0.005850
      0.85578     -5.00479      8.30661        -0.017375     -0.002677      0.015236
      2.03964      0.25794      3.40105        -0.019189     -0.007992      0.002509
      4.90731      1.88118      6.47101        -0.009332     -0.002268     -0.009199
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79821905 eV

  ML energy  without entropy=     -320.79821905  ML energy(sigma->0) =     -320.79821905

      MLFF:  cpu time      0.0109: real time      0.0130
     LOOP+:  cpu time      0.0109: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.60240530 E(eV): -.32079822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1409  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16389   -14.03930   -14.61351     0.27073    -1.03806    -0.58321
  in kB     -28.20495   -27.95687   -29.10031     0.53910    -2.06711    -1.16135
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.205     -27.957     -29.100       0.539      -2.067      -1.161
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08990      0.25174      6.50893        -0.011608     -0.012641     -0.010408
      0.45655     -3.97472      4.79244         0.063640      0.028725      0.011601
      1.57036     -3.14940      4.72710         0.121769     -0.051379      0.024871
      1.34518     -2.01948      4.77401         0.042761     -0.008167      0.005690
     -1.89059      3.49970      8.66243         0.027161     -0.018827      0.005903
      2.20250     -3.37027      5.60396         0.025115     -0.025956      0.006417
     -5.05168     -1.69283      9.73709        -0.009057     -0.009655      0.000468
     -4.23718     -3.35202      7.83848        -0.010521      0.000983     -0.007979
     -3.36180     -0.84437      7.87349        -0.010295      0.001534      0.003272
     -1.78756      0.14696      9.78978        -0.010692      0.011421     -0.003456
     -1.77444      1.36908      2.45693        -0.016105     -0.000557      0.011978
     -1.74452      1.14542      7.35224        -0.005844     -0.003833     -0.010997
     -0.92194      1.81245      4.90074         0.015166      0.000906     -0.002496
     -0.81733      3.51704      6.93472         0.004936     -0.004323      0.001023
     -0.75501     -1.32547      7.79305        -0.007359      0.000581      0.007863
     -0.53628     -1.03317     11.87764        -0.008222      0.004655     -0.008413
     -0.45229     -4.66804      4.77804         0.006739      0.139566      0.001168
      0.69458     -3.49980      7.69409        -0.013507     -0.002308      0.008636
      0.83053      5.57441      6.67044        -0.004106     -0.003397     -0.008154
      0.78771      1.15752      2.91289        -0.002367      0.002154     -0.009653
      0.89961     -1.84188      9.81203         0.004262      0.005329     -0.001352
      0.88199      1.45766      6.87082        -0.002057     -0.007628      0.011295
      1.45998     -4.94289      9.80599         0.013530      0.000128      0.000323
      1.91310     -1.18681      7.46473        -0.004257     -0.004325     -0.002331
      1.76852     -0.37147      4.86417        -0.013680     -0.018803     -0.003805
     -2.10344      1.07752     12.20758        -0.020264      0.001893     -0.005598
     -5.87305     -1.31106      7.24537        -0.012797      0.000304      0.005023
     -1.76614      5.90679      7.25142         0.001070     -0.000206      0.000241
      3.37363      1.18182      3.36430        -0.009181     -0.004392      0.035106
      3.67282      0.90417      6.62705        -0.006403     -0.004598     -0.029337
      4.52545      3.40736      6.96298        -0.014199     -0.001177     -0.009926
     -4.63139     -1.81106      8.16823        -0.017449     -0.000481     -0.000369
     -1.89221     -0.23941      8.19809        -0.016516      0.003001     -0.003627
     -1.88546     -0.29912     11.36079        -0.017940      0.005531     -0.008947
     -0.68790      5.05044      6.40195        -0.008170     -0.005725     -0.002254
     -0.58457      1.94300      6.49245         0.003124     -0.008283     -0.003449
     -0.54973      1.96871      3.32414        -0.006211      0.001687     -0.010783
      0.72071     -1.93117      8.20290        -0.010087     -0.000120     -0.000215
      0.75157     -1.92791     11.41720        -0.014637      0.001376     -0.005831
      0.85573     -5.00479      8.30665        -0.017357     -0.002673      0.015160
      2.03959      0.25792      3.40106        -0.019069     -0.008062      0.002516
      4.90729      1.88117      6.47099        -0.009315     -0.002253     -0.009176
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79861145 eV

  ML energy  without entropy=     -320.79861145  ML energy(sigma->0) =     -320.79861145

      MLFF:  cpu time      0.0100: real time      0.0184
     LOOP+:  cpu time      0.0100: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.60450416 E(eV): -.32079861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1410  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16539   -14.04182   -14.61174     0.27102    -1.03669    -0.58367
  in kB     -28.20794   -27.96187   -29.09678     0.53969    -2.06439    -1.16228
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.208     -27.962     -29.097       0.540      -2.064      -1.162
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08987      0.25170      6.50890        -0.011504     -0.012644     -0.010351
      0.45695     -3.97454      4.79252         0.063605      0.028682      0.011632
      1.57113     -3.14973      4.72726         0.121389     -0.051016      0.024967
      1.34627     -2.01969      4.77415         0.042557     -0.008117      0.005733
     -1.88990      3.49922      8.66258         0.027086     -0.018645      0.005919
      2.20313     -3.37093      5.60412         0.025045     -0.025801      0.006434
     -5.05173     -1.69288      9.73709        -0.009069     -0.009669      0.000448
     -4.23723     -3.35202      7.83844        -0.010485      0.000957     -0.007992
     -3.36185     -0.84436      7.87351        -0.010292      0.001518      0.003268
     -1.78761      0.14702      9.78976        -0.010681      0.011420     -0.003465
     -1.77451      1.36907      2.45699        -0.016050     -0.000544      0.011914
     -1.74455      1.14540      7.35218        -0.005861     -0.003831     -0.010993
     -0.92187      1.81245      4.90073         0.015084      0.000911     -0.002498
     -0.81731      3.51702      6.93472         0.004980     -0.004327      0.001004
     -0.75505     -1.32547      7.79309        -0.007362      0.000579      0.007850
     -0.53632     -1.03315     11.87760        -0.008229      0.004653     -0.008404
     -0.45226     -4.66738      4.77805         0.007034      0.139184      0.001124
      0.69452     -3.49981      7.69413        -0.013500     -0.002295      0.008626
      0.83052      5.57439      6.67040        -0.004118     -0.003355     -0.008167
      0.78770      1.15753      2.91284        -0.002389      0.002048     -0.009546
      0.89963     -1.84186      9.81203         0.004238      0.005331     -0.001342
      0.88198      1.45763      6.87087        -0.002082     -0.007693      0.011222
      1.46005     -4.94289      9.80599         0.013450      0.000108      0.000309
      1.91308     -1.18683      7.46472        -0.004255     -0.004346     -0.002325
      1.76846     -0.37156      4.86415        -0.013460     -0.018767     -0.003762
     -2.10353      1.07753     12.20755        -0.020204      0.001910     -0.005598
     -5.87311     -1.31106      7.24539        -0.012790      0.000291      0.005016
     -1.76613      5.90679      7.25142         0.001051     -0.000260      0.000236
      3.37358      1.18180      3.36446        -0.009162     -0.004383      0.034897
      3.67279      0.90415      6.62691        -0.006364     -0.004593     -0.029188
      4.52538      3.40736      6.96293        -0.014190     -0.001172     -0.009919
     -4.63143     -1.81106      8.16823        -0.017433     -0.000527     -0.000396
     -1.89225     -0.23940      8.19808        -0.016518      0.003000     -0.003635
     -1.88551     -0.29911     11.36076        -0.017926      0.005559     -0.008963
     -0.68793      5.05043      6.40194        -0.008152     -0.005749     -0.002296
     -0.58456      1.94298      6.49244         0.003089     -0.008297     -0.003456
     -0.54975      1.96872      3.32411        -0.006194      0.001646     -0.010752
      0.72069     -1.93117      8.20290        -0.010102     -0.000113     -0.000191
      0.75153     -1.92791     11.41718        -0.014651      0.001384     -0.005813
      0.85568     -5.00480      8.30669        -0.017338     -0.002669      0.015083
      2.03954      0.25790      3.40107        -0.018950     -0.008132      0.002523
      4.90726      1.88117      6.47096        -0.009298     -0.002238     -0.009153
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79900236 eV

  ML energy  without entropy=     -320.79900236  ML energy(sigma->0) =     -320.79900236

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.60660067 E(eV): -.32079900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1411  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16688   -14.04432   -14.60996     0.27133    -1.03533    -0.58414
  in kB     -28.21091   -27.96685   -29.09324     0.54031    -2.06168    -1.16321
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.211     -27.967     -29.093       0.540      -2.062      -1.163
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08984      0.25167      6.50887        -0.011401     -0.012646     -0.010293
      0.45735     -3.97436      4.79259         0.063568      0.028640      0.011661
      1.57190     -3.15006      4.72741         0.121009     -0.050654      0.025062
      1.34735     -2.01990      4.77429         0.042355     -0.008067      0.005776
     -1.88921      3.49874      8.66273         0.027011     -0.018465      0.005935
      2.20377     -3.37159      5.60428         0.024975     -0.025647      0.006451
     -5.05177     -1.69292      9.73709        -0.009081     -0.009684      0.000427
     -4.23728     -3.35201      7.83840        -0.010449      0.000932     -0.008006
     -3.36190     -0.84435      7.87352        -0.010288      0.001503      0.003264
     -1.78766      0.14707      9.78974        -0.010669      0.011419     -0.003474
     -1.77459      1.36907      2.45705        -0.015994     -0.000530      0.011850
     -1.74457      1.14538      7.35213        -0.005878     -0.003830     -0.010989
     -0.92180      1.81246      4.90071         0.015002      0.000917     -0.002500
     -0.81729      3.51700      6.93473         0.005025     -0.004330      0.000986
     -0.75508     -1.32547      7.79313        -0.007365      0.000578      0.007836
     -0.53636     -1.03313     11.87756        -0.008236      0.004652     -0.008396
     -0.45223     -4.66671      4.77805         0.007327      0.138800      0.001080
      0.69445     -3.49982      7.69417        -0.013492     -0.002281      0.008616
      0.83050      5.57438      6.67036        -0.004130     -0.003312     -0.008179
      0.78769      1.15754      2.91280        -0.002410      0.001943     -0.009439
      0.89965     -1.84183      9.81202         0.004213      0.005333     -0.001333
      0.88197      1.45759      6.87092        -0.002106     -0.007757      0.011150
      1.46011     -4.94289      9.80599         0.013369      0.000087      0.000296
      1.91306     -1.18685      7.46471        -0.004254     -0.004367     -0.002319
      1.76839     -0.37165      4.86413        -0.013243     -0.018730     -0.003719
     -2.10363      1.07754     12.20753        -0.020144      0.001927     -0.005598
     -5.87317     -1.31106      7.24541        -0.012782      0.000278      0.005009
     -1.76613      5.90679      7.25143         0.001032     -0.000314      0.000230
      3.37354      1.18178      3.36463        -0.009143     -0.004374      0.034689
      3.67276      0.90413      6.62677        -0.006325     -0.004587     -0.029040
      4.52532      3.40735      6.96288        -0.014181     -0.001166     -0.009911
     -4.63148     -1.81106      8.16823        -0.017416     -0.000572     -0.000423
     -1.89230     -0.23939      8.19808        -0.016519      0.003000     -0.003643
     -1.88556     -0.29909     11.36074        -0.017911      0.005587     -0.008979
     -0.68795      5.05041      6.40194        -0.008134     -0.005773     -0.002337
     -0.58455      1.94295      6.49243         0.003054     -0.008311     -0.003462
     -0.54976      1.96872      3.32408        -0.006176      0.001605     -0.010720
      0.72066     -1.93117      8.20290        -0.010117     -0.000107     -0.000167
      0.75149     -1.92790     11.41717        -0.014665      0.001392     -0.005794
      0.85564     -5.00481      8.30673        -0.017320     -0.002666      0.015006
      2.03949      0.25787      3.40107        -0.018831     -0.008202      0.002528
      4.90724      1.88116      6.47094        -0.009281     -0.002223     -0.009130
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79939179 eV

  ML energy  without entropy=     -320.79939179  ML energy(sigma->0) =     -320.79939179

      MLFF:  cpu time      0.0102: real time      0.0136
     LOOP+:  cpu time      0.0102: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.60869484 E(eV): -.32079939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1412  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16837   -14.04681   -14.60817     0.27165    -1.03396    -0.58461
  in kB     -28.21388   -27.97181   -29.08967     0.54094    -2.05896    -1.16414
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.214     -27.972     -29.090       0.541      -2.059      -1.164
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08980      0.25163      6.50884        -0.011299     -0.012648     -0.010234
      0.45776     -3.97417      4.79266         0.063531      0.028598      0.011691
      1.57268     -3.15038      4.72757         0.120629     -0.050292      0.025156
      1.34844     -2.02011      4.77444         0.042154     -0.008016      0.005818
     -1.88852      3.49826      8.66288         0.026937     -0.018286      0.005951
      2.20441     -3.37225      5.60445         0.024905     -0.025493      0.006468
     -5.05181     -1.69297      9.73709        -0.009092     -0.009698      0.000406
     -4.23733     -3.35201      7.83836        -0.010413      0.000906     -0.008019
     -3.36195     -0.84434      7.87354        -0.010284      0.001487      0.003261
     -1.78771      0.14713      9.78973        -0.010658      0.011418     -0.003483
     -1.77467      1.36907      2.45710        -0.015938     -0.000517      0.011785
     -1.74460      1.14536      7.35208        -0.005895     -0.003828     -0.010984
     -0.92173      1.81246      4.90070         0.014920      0.000922     -0.002502
     -0.81726      3.51698      6.93473         0.005068     -0.004334      0.000967
     -0.75512     -1.32546      7.79316        -0.007368      0.000577      0.007822
     -0.53640     -1.03311     11.87752        -0.008243      0.004651     -0.008387
     -0.45220     -4.66605      4.77806         0.007620      0.138415      0.001038
      0.69439     -3.49983      7.69421        -0.013485     -0.002268      0.008606
      0.83048      5.57436      6.67032        -0.004142     -0.003270     -0.008192
      0.78768      1.15755      2.91275        -0.002431      0.001838     -0.009333
      0.89967     -1.84181      9.81201         0.004189      0.005336     -0.001324
      0.88196      1.45755      6.87098        -0.002131     -0.007821      0.011077
      1.46017     -4.94289      9.80599         0.013288      0.000067      0.000283
      1.91304     -1.18687      7.46470        -0.004252     -0.004388     -0.002314
      1.76833     -0.37173      4.86411        -0.013027     -0.018692     -0.003676
     -2.10373      1.07755     12.20750        -0.020084      0.001944     -0.005597
     -5.87323     -1.31106      7.24544        -0.012774      0.000265      0.005002
     -1.76612      5.90679      7.25143         0.001012     -0.000367      0.000225
      3.37349      1.18176      3.36480        -0.009123     -0.004365      0.034480
      3.67272      0.90411      6.62663        -0.006287     -0.004582     -0.028891
      4.52525      3.40734      6.96283        -0.014171     -0.001161     -0.009902
     -4.63153     -1.81106      8.16822        -0.017398     -0.000617     -0.000449
     -1.89234     -0.23938      8.19807        -0.016519      0.002999     -0.003651
     -1.88560     -0.29908     11.36071        -0.017896      0.005616     -0.008995
     -0.68797      5.05040      6.40193        -0.008117     -0.005796     -0.002379
     -0.58454      1.94293      6.49242         0.003019     -0.008325     -0.003469
     -0.54978      1.96872      3.32405        -0.006158      0.001564     -0.010688
      0.72063     -1.93117      8.20290        -0.010131     -0.000100     -0.000144
      0.75145     -1.92790     11.41715        -0.014679      0.001401     -0.005776
      0.85559     -5.00482      8.30678        -0.017301     -0.002662      0.014929
      2.03943      0.25785      3.40108        -0.018713     -0.008270      0.002534
      4.90721      1.88116      6.47091        -0.009264     -0.002208     -0.009107
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.79977974 eV

  ML energy  without entropy=     -320.79977974  ML energy(sigma->0) =     -320.79977974

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.61078668 E(eV): -.32079978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1413  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16985   -14.04929   -14.60637     0.27198    -1.03260    -0.58507
  in kB     -28.21683   -27.97674   -29.08608     0.54159    -2.05625    -1.16507
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.217     -27.977     -29.086       0.542      -2.056      -1.165
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08977      0.25160      6.50881        -0.011197     -0.012650     -0.010175
      0.45816     -3.97399      4.79274         0.063492      0.028556      0.011720
      1.57345     -3.15070      4.72773         0.120250     -0.049932      0.025248
      1.34952     -2.02031      4.77458         0.041953     -0.007965      0.005858
     -1.88783      3.49779      8.66303         0.026863     -0.018108      0.005967
      2.20505     -3.37290      5.60461         0.024834     -0.025339      0.006485
     -5.05186     -1.69302      9.73709        -0.009103     -0.009713      0.000386
     -4.23738     -3.35200      7.83832        -0.010377      0.000881     -0.008031
     -3.36200     -0.84434      7.87355        -0.010280      0.001471      0.003256
     -1.78776      0.14718      9.78971        -0.010646      0.011416     -0.003492
     -1.77474      1.36907      2.45716        -0.015882     -0.000504      0.011720
     -1.74463      1.14534      7.35203        -0.005911     -0.003826     -0.010980
     -0.92166      1.81247      4.90069         0.014838      0.000928     -0.002504
     -0.81724      3.51696      6.93474         0.005112     -0.004338      0.000950
     -0.75515     -1.32546      7.79320        -0.007371      0.000576      0.007808
     -0.53644     -1.03308     11.87748        -0.008250      0.004649     -0.008378
     -0.45216     -4.66538      4.77806         0.007913      0.138029      0.000995
      0.69432     -3.49984      7.69425        -0.013477     -0.002255      0.008595
      0.83046      5.57434      6.67028        -0.004153     -0.003228     -0.008204
      0.78766      1.15756      2.91271        -0.002452      0.001734     -0.009227
      0.89969     -1.84178      9.81201         0.004164      0.005338     -0.001315
      0.88195      1.45752      6.87103        -0.002156     -0.007884      0.011005
      1.46024     -4.94289      9.80599         0.013207      0.000047      0.000269
      1.91302     -1.18689      7.46468        -0.004251     -0.004409     -0.002309
      1.76826     -0.37182      4.86410        -0.012813     -0.018653     -0.003634
     -2.10382      1.07756     12.20747        -0.020023      0.001961     -0.005597
     -5.87329     -1.31106      7.24546        -0.012767      0.000252      0.004994
     -1.76612      5.90679      7.25143         0.000993     -0.000421      0.000220
      3.37345      1.18174      3.36496        -0.009104     -0.004356      0.034272
      3.67269      0.90409      6.62649        -0.006248     -0.004576     -0.028742
      4.52518      3.40734      6.96279        -0.014161     -0.001155     -0.009894
     -4.63158     -1.81106      8.16822        -0.017381     -0.000662     -0.000476
     -1.89239     -0.23937      8.19806        -0.016520      0.002999     -0.003659
     -1.88565     -0.29906     11.36069        -0.017881      0.005644     -0.009011
     -0.68799      5.05038      6.40193        -0.008099     -0.005820     -0.002419
     -0.58453      1.94291      6.49241         0.002984     -0.008338     -0.003475
     -0.54980      1.96873      3.32402        -0.006141      0.001523     -0.010656
      0.72060     -1.93117      8.20290        -0.010146     -0.000094     -0.000120
      0.75141     -1.92790     11.41714        -0.014692      0.001409     -0.005758
      0.85554     -5.00482      8.30682        -0.017281     -0.002658      0.014851
      2.03938      0.25783      3.40109        -0.018595     -0.008337      0.002538
      4.90718      1.88115      6.47089        -0.009246     -0.002193     -0.009084
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80016621 eV

  ML energy  without entropy=     -320.80016621  ML energy(sigma->0) =     -320.80016621

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.61287620 E(eV): -.32080017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1414  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17133   -14.05175   -14.60455     0.27232    -1.03124    -0.58554
  in kB     -28.21977   -27.98166   -29.08246     0.54227    -2.05354    -1.16599
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.220     -27.982     -29.082       0.542      -2.054      -1.166
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08974      0.25156      6.50879        -0.011095     -0.012651     -0.010115
      0.45857     -3.97381      4.79281         0.063453      0.028515      0.011748
      1.57422     -3.15103      4.72789         0.119871     -0.049572      0.025338
      1.35060     -2.02052      4.77473         0.041754     -0.007914      0.005898
     -1.88714      3.49732      8.66319         0.026789     -0.017932      0.005983
      2.20569     -3.37356      5.60478         0.024764     -0.025185      0.006502
     -5.05190     -1.69306      9.73710        -0.009114     -0.009727      0.000366
     -4.23743     -3.35200      7.83828        -0.010340      0.000856     -0.008043
     -3.36205     -0.84433      7.87357        -0.010276      0.001455      0.003252
     -1.78781      0.14724      9.78969        -0.010634      0.011415     -0.003500
     -1.77482      1.36906      2.45722        -0.015825     -0.000491      0.011656
     -1.74466      1.14533      7.35197        -0.005928     -0.003824     -0.010975
     -0.92158      1.81247      4.90068         0.014756      0.000934     -0.002506
     -0.81721      3.51694      6.93474         0.005155     -0.004341      0.000932
     -0.75519     -1.32546      7.79324        -0.007374      0.000575      0.007793
     -0.53648     -1.03306     11.87744        -0.008257      0.004648     -0.008369
     -0.45213     -4.66472      4.77807         0.008204      0.137641      0.000954
      0.69426     -3.49986      7.69429        -0.013469     -0.002241      0.008585
      0.83044      5.57433      6.67024        -0.004165     -0.003185     -0.008216
      0.78765      1.15757      2.91266        -0.002473      0.001630     -0.009122
      0.89971     -1.84176      9.81200         0.004139      0.005341     -0.001306
      0.88194      1.45748      6.87108        -0.002180     -0.007946      0.010934
      1.46030     -4.94289      9.80599         0.013126      0.000027      0.000256
      1.91300     -1.18691      7.46467        -0.004250     -0.004430     -0.002304
      1.76820     -0.37191      4.86408        -0.012601     -0.018614     -0.003591
     -2.10392      1.07756     12.20745        -0.019962      0.001978     -0.005597
     -5.87335     -1.31106      7.24549        -0.012758      0.000239      0.004986
     -1.76611      5.90679      7.25143         0.000974     -0.000474      0.000215
      3.37341      1.18171      3.36513        -0.009084     -0.004347      0.034063
      3.67266      0.90406      6.62635        -0.006209     -0.004571     -0.028592
      4.52511      3.40733      6.96274        -0.014152     -0.001150     -0.009886
     -4.63162     -1.81106      8.16822        -0.017363     -0.000708     -0.000502
     -1.89243     -0.23937      8.19805        -0.016520      0.002998     -0.003667
     -1.88570     -0.29905     11.36067        -0.017866      0.005672     -0.009027
     -0.68801      5.05036      6.40192        -0.008081     -0.005843     -0.002460
     -0.58453      1.94289      6.49240         0.002949     -0.008352     -0.003481
     -0.54981      1.96873      3.32399        -0.006123      0.001482     -0.010624
      0.72058     -1.93117      8.20290        -0.010160     -0.000087     -0.000097
      0.75137     -1.92789     11.41712        -0.014705      0.001417     -0.005739
      0.85549     -5.00483      8.30686        -0.017261     -0.002654      0.014774
      2.03933      0.25781      3.40109        -0.018477     -0.008404      0.002542
      4.90716      1.88114      6.47086        -0.009229     -0.002179     -0.009060
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80055122 eV

  ML energy  without entropy=     -320.80055122  ML energy(sigma->0) =     -320.80055122

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.61496340 E(eV): -.32080055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1415  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17277   -14.05421   -14.60272     0.27267    -1.02988    -0.58601
  in kB     -28.22265   -27.98655   -29.07882     0.54297    -2.05083    -1.16694
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.222     -27.986     -29.079       0.543      -2.051      -1.167
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08971      0.25152      6.50876        -0.010994     -0.012651     -0.010054
      0.45898     -3.97363      4.79289         0.063412      0.028474      0.011776
      1.57499     -3.15135      4.72805         0.119493     -0.049214      0.025428
      1.35168     -2.02072      4.77488         0.041554     -0.007863      0.005939
     -1.88645      3.49685      8.66334         0.026716     -0.017757      0.005999
      2.20632     -3.37421      5.60494         0.024692     -0.025031      0.006519
     -5.05194     -1.69311      9.73710        -0.009125     -0.009742      0.000345
     -4.23748     -3.35200      7.83825        -0.010303      0.000830     -0.008055
     -3.36210     -0.84432      7.87359        -0.010271      0.001439      0.003248
     -1.78787      0.14729      9.78968        -0.010621      0.011413     -0.003509
     -1.77490      1.36906      2.45727        -0.015769     -0.000477      0.011591
     -1.74469      1.14531      7.35192        -0.005945     -0.003822     -0.010970
     -0.92151      1.81247      4.90067         0.014673      0.000939     -0.002508
     -0.81719      3.51692      6.93475         0.005197     -0.004345      0.000915
     -0.75522     -1.32546      7.79328        -0.007377      0.000574      0.007779
     -0.53652     -1.03304     11.87740        -0.008264      0.004646     -0.008360
     -0.45209     -4.66405      4.77807         0.008495      0.137253      0.000912
      0.69419     -3.49987      7.69434        -0.013461     -0.002228      0.008574
      0.83042      5.57431      6.67020        -0.004177     -0.003143     -0.008228
      0.78764      1.15758      2.91262        -0.002493      0.001527     -0.009018
      0.89973     -1.84173      9.81199         0.004114      0.005343     -0.001297
      0.88193      1.45744      6.87114        -0.002205     -0.008008      0.010862
      1.46037     -4.94289      9.80599         0.013044      0.000007      0.000243
      1.91298     -1.18693      7.46466        -0.004248     -0.004451     -0.002299
      1.76814     -0.37200      4.86406        -0.012390     -0.018574     -0.003549
     -2.10402      1.07757     12.20742        -0.019901      0.001995     -0.005596
     -5.87341     -1.31106      7.24551        -0.012750      0.000225      0.004979
     -1.76611      5.90679      7.25143         0.000955     -0.000527      0.000210
      3.37336      1.18169      3.36529        -0.009064     -0.004339      0.033855
      3.67263      0.90404      6.62622        -0.006171     -0.004566     -0.028442
      4.52505      3.40733      6.96269        -0.014141     -0.001144     -0.009877
     -4.63167     -1.81106      8.16822        -0.017345     -0.000753     -0.000528
     -1.89248     -0.23936      8.19804        -0.016520      0.002998     -0.003675
     -1.88575     -0.29903     11.36064        -0.017850      0.005700     -0.009042
     -0.68804      5.05035      6.40191        -0.008063     -0.005867     -0.002500
     -0.58452      1.94286      6.49239         0.002913     -0.008365     -0.003487
     -0.54983      1.96874      3.32396        -0.006105      0.001441     -0.010592
      0.72055     -1.93117      8.20290        -0.010175     -0.000080     -0.000074
      0.75133     -1.92789     11.41710        -0.014715      0.001425     -0.005722
      0.85545     -5.00484      8.30690        -0.017241     -0.002650      0.014696
      2.03928      0.25778      3.40110        -0.018360     -0.008470      0.002545
      4.90713      1.88114      6.47084        -0.009212     -0.002164     -0.009036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80093476 eV

  ML energy  without entropy=     -320.80093476  ML energy(sigma->0) =     -320.80093476

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.61704830 E(eV): -.32080093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1416  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17424   -14.05666   -14.60089     0.27303    -1.02852    -0.58647
  in kB     -28.22556   -27.99142   -29.07516     0.54369    -2.04813    -1.16786
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.225     -27.991     -29.075       0.544      -2.048      -1.168
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08968      0.25149      6.50873        -0.010894     -0.012651     -0.009993
      0.45938     -3.97344      4.79296         0.063371      0.028433      0.011804
      1.57576     -3.15167      4.72822         0.119115     -0.048856      0.025516
      1.35276     -2.02093      4.77503         0.041357     -0.007811      0.005977
     -1.88576      3.49639      8.66349         0.026643     -0.017584      0.006015
      2.20696     -3.37486      5.60511         0.024621     -0.024878      0.006536
     -5.05199     -1.69316      9.73710        -0.009136     -0.009757      0.000325
     -4.23753     -3.35199      7.83821        -0.010265      0.000805     -0.008066
     -3.36215     -0.84432      7.87360        -0.010267      0.001423      0.003244
     -1.78792      0.14735      9.78966        -0.010609      0.011411     -0.003518
     -1.77497      1.36906      2.45733        -0.015712     -0.000464      0.011526
     -1.74472      1.14529      7.35187        -0.005962     -0.003820     -0.010965
     -0.92144      1.81248      4.90065         0.014591      0.000945     -0.002509
     -0.81716      3.51689      6.93475         0.005239     -0.004348      0.000899
     -0.75526     -1.32545      7.79331        -0.007379      0.000573      0.007764
     -0.53656     -1.03302     11.87736        -0.008270      0.004644     -0.008351
     -0.45205     -4.66339      4.77808         0.008784      0.136863      0.000872
      0.69413     -3.49988      7.69438        -0.013453     -0.002215      0.008563
      0.83040      5.57430      6.67016        -0.004188     -0.003100     -0.008240
      0.78763      1.15758      2.91257        -0.002514      0.001424     -0.008914
      0.89975     -1.84170      9.81199         0.004089      0.005346     -0.001288
      0.88192      1.45740      6.87119        -0.002230     -0.008068      0.010791
      1.46043     -4.94289      9.80600         0.012962     -0.000014      0.000230
      1.91296     -1.18695      7.46465        -0.004247     -0.004472     -0.002294
      1.76808     -0.37209      4.86404        -0.012182     -0.018533     -0.003507
     -2.10411      1.07758     12.20739        -0.019839      0.002012     -0.005595
     -5.87348     -1.31105      7.24553        -0.012741      0.000212      0.004971
     -1.76610      5.90678      7.25143         0.000936     -0.000580      0.000206
      3.37332      1.18167      3.36546        -0.009044     -0.004331      0.033647
      3.67260      0.90402      6.62608        -0.006133     -0.004560     -0.028292
      4.52498      3.40732      6.96264        -0.014131     -0.001138     -0.009868
     -4.63172     -1.81107      8.16822        -0.017326     -0.000799     -0.000554
     -1.89253     -0.23935      8.19803        -0.016520      0.002997     -0.003682
     -1.88580     -0.29901     11.36062        -0.017834      0.005727     -0.009058
     -0.68806      5.05033      6.40191        -0.008046     -0.005890     -0.002539
     -0.58451      1.94284      6.49238         0.002877     -0.008377     -0.003493
     -0.54985      1.96874      3.32393        -0.006088      0.001401     -0.010560
      0.72052     -1.93117      8.20290        -0.010189     -0.000074     -0.000051
      0.75129     -1.92789     11.41709        -0.014728      0.001433     -0.005704
      0.85540     -5.00485      8.30694        -0.017221     -0.002646      0.014618
      2.03923      0.25776      3.40111        -0.018243     -0.008535      0.002548
      4.90711      1.88113      6.47081        -0.009195     -0.002149     -0.009012
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80131684 eV

  ML energy  without entropy=     -320.80131684  ML energy(sigma->0) =     -320.80131684

      MLFF:  cpu time      0.0100: real time      0.0159
     LOOP+:  cpu time      0.0100: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.61913091 E(eV): -.32080132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1417  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17569   -14.05909   -14.59904     0.27341    -1.02717    -0.58694
  in kB     -28.22845   -27.99627   -29.07148     0.54444    -2.04542    -1.16879
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.228     -27.996     -29.071       0.544      -2.045      -1.169
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08964      0.25145      6.50870        -0.010794     -0.012650     -0.009931
      0.45979     -3.97326      4.79304         0.063329      0.028393      0.011832
      1.57653     -3.15198      4.72838         0.118738     -0.048499      0.025603
      1.35383     -2.02113      4.77519         0.041161     -0.007760      0.006015
     -1.88507      3.49593      8.66365         0.026570     -0.017412      0.006032
      2.20760     -3.37550      5.60528         0.024550     -0.024725      0.006553
     -5.05203     -1.69320      9.73710        -0.009146     -0.009771      0.000305
     -4.23758     -3.35199      7.83817        -0.010228      0.000780     -0.008077
     -3.36220     -0.84431      7.87362        -0.010262      0.001407      0.003239
     -1.78797      0.14740      9.78964        -0.010596      0.011409     -0.003526
     -1.77505      1.36906      2.45739        -0.015655     -0.000451      0.011461
     -1.74474      1.14527      7.35181        -0.005978     -0.003817     -0.010959
     -0.92137      1.81248      4.90064         0.014508      0.000951     -0.002511
     -0.81714      3.51687      6.93476         0.005281     -0.004351      0.000883
     -0.75529     -1.32545      7.79335        -0.007382      0.000573      0.007749
     -0.53660     -1.03299     11.87732        -0.008276      0.004642     -0.008341
     -0.45201     -4.66272      4.77808         0.009073      0.136472      0.000832
      0.69406     -3.49989      7.69442        -0.013445     -0.002201      0.008553
      0.83038      5.57428      6.67012        -0.004200     -0.003058     -0.008252
      0.78762      1.15759      2.91253        -0.002535      0.001322     -0.008811
      0.89977     -1.84168      9.81198         0.004064      0.005348     -0.001279
      0.88191      1.45737      6.87124        -0.002254     -0.008129      0.010721
      1.46049     -4.94289      9.80600         0.012880     -0.000034      0.000217
      1.91294     -1.18697      7.46464        -0.004245     -0.004494     -0.002290
      1.76802     -0.37218      4.86403        -0.011975     -0.018492     -0.003466
     -2.10421      1.07759     12.20737        -0.019777      0.002029     -0.005595
     -5.87354     -1.31105      7.24556        -0.012732      0.000198      0.004963
     -1.76610      5.90678      7.25143         0.000917     -0.000632      0.000202
      3.37328      1.18165      3.36562        -0.009024     -0.004322      0.033439
      3.67257      0.90400      6.62594        -0.006094     -0.004555     -0.028142
      4.52491      3.40732      6.96260        -0.014121     -0.001133     -0.009859
     -4.63177     -1.81107      8.16822        -0.017307     -0.000844     -0.000579
     -1.89257     -0.23934      8.19802        -0.016520      0.002997     -0.003690
     -1.88585     -0.29900     11.36059        -0.017818      0.005755     -0.009073
     -0.68808      5.05032      6.40190        -0.008028     -0.005913     -0.002579
     -0.58450      1.94282      6.49237         0.002841     -0.008390     -0.003499
     -0.54986      1.96875      3.32391        -0.006070      0.001361     -0.010527
      0.72049     -1.93117      8.20290        -0.010204     -0.000067     -0.000028
      0.75125     -1.92788     11.41707        -0.014740      0.001441     -0.005685
      0.85535     -5.00485      8.30698        -0.017200     -0.002641      0.014540
      2.03918      0.25774      3.40112        -0.018127     -0.008599      0.002551
      4.90708      1.88113      6.47079        -0.009178     -0.002134     -0.008988
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80169747 eV

  ML energy  without entropy=     -320.80169747  ML energy(sigma->0) =     -320.80169747

      MLFF:  cpu time      0.0100: real time      0.0244
     LOOP+:  cpu time      0.0100: real time      0.0244

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.62121122 E(eV): -.32080170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1418  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17713   -14.06152   -14.59721     0.27379    -1.02579    -0.58739
  in kB     -28.23133   -28.00111   -29.06784     0.54520    -2.04269    -1.16970
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.231     -28.001     -29.068       0.545      -2.043      -1.170
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08961      0.25142      6.50867        -0.010695     -0.012649     -0.009868
      0.46020     -3.97307      4.79311         0.063286      0.028353      0.011859
      1.57730     -3.15230      4.72855         0.118361     -0.048143      0.025689
      1.35490     -2.02133      4.77534         0.040965     -0.007711      0.006055
     -1.88438      3.49548      8.66380         0.026497     -0.017241      0.006048
      2.20824     -3.37615      5.60545         0.024478     -0.024573      0.006570
     -5.05208     -1.69325      9.73710        -0.009156     -0.009786      0.000285
     -4.23763     -3.35198      7.83813        -0.010190      0.000754     -0.008088
     -3.36225     -0.84430      7.87363        -0.010257      0.001391      0.003235
     -1.78802      0.14746      9.78963        -0.010584      0.011406     -0.003535
     -1.77513      1.36905      2.45744        -0.015598     -0.000438      0.011396
     -1.74477      1.14525      7.35176        -0.005995     -0.003815     -0.010953
     -0.92130      1.81249      4.90063         0.014426      0.000956     -0.002512
     -0.81711      3.51685      6.93476         0.005322     -0.004355      0.000867
     -0.75533     -1.32545      7.79339        -0.007384      0.000572      0.007734
     -0.53664     -1.03297     11.87728        -0.008282      0.004640     -0.008332
     -0.45197     -4.66206      4.77809         0.009361      0.136080      0.000792
      0.69400     -3.49990      7.69446        -0.013437     -0.002188      0.008542
      0.83036      5.57427      6.67008        -0.004212     -0.003016     -0.008264
      0.78760      1.15760      2.91249        -0.002555      0.001221     -0.008709
      0.89979     -1.84165      9.81197         0.004039      0.005351     -0.001270
      0.88190      1.45733      6.87129        -0.002279     -0.008188      0.010651
      1.46056     -4.94289      9.80600         0.012797     -0.000055      0.000204
      1.91292     -1.18700      7.46463        -0.004244     -0.004515     -0.002285
      1.76796     -0.37227      4.86401        -0.011770     -0.018449     -0.003424
     -2.10430      1.07760     12.20734        -0.019715      0.002045     -0.005594
     -5.87360     -1.31105      7.24558        -0.012722      0.000184      0.004955
     -1.76609      5.90678      7.25143         0.000898     -0.000685      0.000197
      3.37323      1.18163      3.36579        -0.009003     -0.004314      0.033231
      3.67254      0.90398      6.62580        -0.006055     -0.004548     -0.027995
      4.52484      3.40731      6.96255        -0.014110     -0.001127     -0.009850
     -4.63181     -1.81107      8.16822        -0.017288     -0.000889     -0.000605
     -1.89262     -0.23933      8.19800        -0.016520      0.002996     -0.003698
     -1.88590     -0.29898     11.36057        -0.017801      0.005782     -0.009089
     -0.68810      5.05030      6.40189        -0.008011     -0.005937     -0.002618
     -0.58449      1.94279      6.49236         0.002805     -0.008402     -0.003504
     -0.54988      1.96875      3.32388        -0.006053      0.001320     -0.010495
      0.72046     -1.93117      8.20290        -0.010218     -0.000061     -0.000005
      0.75121     -1.92788     11.41706        -0.014752      0.001449     -0.005667
      0.85530     -5.00486      8.30702        -0.017179     -0.002637      0.014461
      2.03913      0.25771      3.40112        -0.018011     -0.008663      0.002552
      4.90706      1.88112      6.47076        -0.009161     -0.002120     -0.008963
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80207665 eV

  ML energy  without entropy=     -320.80207665  ML energy(sigma->0) =     -320.80207665

      MLFF:  cpu time      0.0107: real time      0.0127
     LOOP+:  cpu time      0.0107: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.62328927 E(eV): -.32080208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1419  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17857   -14.06393   -14.59534     0.27418    -1.02444    -0.58786
  in kB     -28.23419   -28.00591   -29.06411     0.54599    -2.03999    -1.17062
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.234     -28.006     -29.064       0.546      -2.040      -1.171
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08958      0.25138      6.50864        -0.010596     -0.012647     -0.009805
      0.46061     -3.97289      4.79319         0.063242      0.028313      0.011885
      1.57807     -3.15262      4.72871         0.117985     -0.047788      0.025773
      1.35597     -2.02153      4.77550         0.040771     -0.007658      0.006091
     -1.88369      3.49502      8.66396         0.026425     -0.017072      0.006064
      2.20887     -3.37679      5.60562         0.024406     -0.024420      0.006587
     -5.05212     -1.69330      9.73711        -0.009166     -0.009800      0.000266
     -4.23768     -3.35198      7.83809        -0.010151      0.000729     -0.008098
     -3.36230     -0.84429      7.87365        -0.010252      0.001374      0.003230
     -1.78807      0.14751      9.78961        -0.010571      0.011404     -0.003544
     -1.77520      1.36905      2.45750        -0.015541     -0.000425      0.011331
     -1.74480      1.14523      7.35171        -0.006011     -0.003812     -0.010947
     -0.92123      1.81249      4.90062         0.014343      0.000962     -0.002513
     -0.81709      3.51683      6.93476         0.005363     -0.004358      0.000851
     -0.75536     -1.32544      7.79343        -0.007386      0.000572      0.007718
     -0.53668     -1.03295     11.87724        -0.008288      0.004638     -0.008322
     -0.45192     -4.66139      4.77809         0.009648      0.135687      0.000753
      0.69393     -3.49991      7.69450        -0.013428     -0.002174      0.008531
      0.83034      5.57425      6.67004        -0.004223     -0.002973     -0.008275
      0.78759      1.15760      2.91244        -0.002576      0.001120     -0.008607
      0.89981     -1.84163      9.81197         0.004013      0.005353     -0.001261
      0.88188      1.45729      6.87135        -0.002303     -0.008247      0.010581
      1.46062     -4.94289      9.80600         0.012715     -0.000075      0.000191
      1.91290     -1.18702      7.46462        -0.004242     -0.004536     -0.002281
      1.76790     -0.37236      4.86399        -0.011567     -0.018406     -0.003383
     -2.10440      1.07761     12.20731        -0.019652      0.002062     -0.005593
     -5.87366     -1.31105      7.24561        -0.012713      0.000170      0.004947
     -1.76609      5.90678      7.25143         0.000879     -0.000737      0.000193
      3.37319      1.18161      3.36595        -0.008982     -0.004307      0.033023
      3.67251      0.90395      6.62566        -0.006018     -0.004543     -0.027844
      4.52477      3.40731      6.96250        -0.014099     -0.001122     -0.009841
     -4.63186     -1.81107      8.16822        -0.017268     -0.000935     -0.000630
     -1.89266     -0.23932      8.19799        -0.016519      0.002996     -0.003706
     -1.88595     -0.29897     11.36054        -0.017784      0.005810     -0.009104
     -0.68813      5.05028      6.40188        -0.007993     -0.005960     -0.002656
     -0.58449      1.94277      6.49235         0.002769     -0.008414     -0.003510
     -0.54990      1.96875      3.32385        -0.006035      0.001280     -0.010462
      0.72044     -1.93117      8.20290        -0.010232     -0.000054      0.000018
      0.75116     -1.92787     11.41704        -0.014764      0.001457     -0.005648
      0.85526     -5.00487      8.30706        -0.017158     -0.002633      0.014383
      2.03908      0.25769      3.40113        -0.017896     -0.008725      0.002554
      4.90703      1.88111      6.47074        -0.009143     -0.002105     -0.008938
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80245438 eV

  ML energy  without entropy=     -320.80245438  ML energy(sigma->0) =     -320.80245438

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.62536505 E(eV): -.32080245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1420  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18000   -14.06633   -14.59346     0.27459    -1.02308    -0.58832
  in kB     -28.23704   -28.01068   -29.06037     0.54680    -2.03729    -1.17154
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.237     -28.011     -29.060       0.547      -2.037      -1.172
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08955      0.25134      6.50861        -0.010498     -0.012645     -0.009742
      0.46102     -3.97271      4.79327         0.063197      0.028273      0.011912
      1.57884     -3.15293      4.72888         0.117610     -0.047435      0.025856
      1.35704     -2.02174      4.77566         0.040578     -0.007606      0.006126
     -1.88300      3.49457      8.66412         0.026353     -0.016904      0.006080
      2.20951     -3.37743      5.60579         0.024334     -0.024269      0.006603
     -5.05217     -1.69335      9.73711        -0.009176     -0.009814      0.000246
     -4.23773     -3.35198      7.83805        -0.010113      0.000704     -0.008108
     -3.36235     -0.84429      7.87366        -0.010247      0.001358      0.003225
     -1.78812      0.14757      9.78959        -0.010557      0.011401     -0.003552
     -1.77528      1.36905      2.45755        -0.015483     -0.000412      0.011266
     -1.74483      1.14521      7.35165        -0.006027     -0.003809     -0.010941
     -0.92116      1.81250      4.90061         0.014260      0.000968     -0.002514
     -0.81706      3.51681      6.93477         0.005403     -0.004361      0.000837
     -0.75540     -1.32544      7.79346        -0.007389      0.000571      0.007703
     -0.53672     -1.03293     11.87720        -0.008294      0.004636     -0.008312
     -0.45188     -4.66073      4.77810         0.009934      0.135292      0.000714
      0.69387     -3.49992      7.69454        -0.013420     -0.002161      0.008520
      0.83032      5.57424      6.67000        -0.004235     -0.002931     -0.008287
      0.78758      1.15761      2.91240        -0.002596      0.001020     -0.008506
      0.89983     -1.84160      9.81196         0.003988      0.005356     -0.001252
      0.88187      1.45725      6.87140        -0.002327     -0.008305      0.010511
      1.46068     -4.94289      9.80600         0.012632     -0.000095      0.000178
      1.91288     -1.18704      7.46461        -0.004240     -0.004556     -0.002277
      1.76784     -0.37245      4.86398        -0.011366     -0.018362     -0.003341
     -2.10450      1.07762     12.20728        -0.019589      0.002079     -0.005592
     -5.87372     -1.31105      7.24563        -0.012703      0.000156      0.004939
     -1.76608      5.90677      7.25144         0.000860     -0.000789      0.000189
      3.37314      1.18159      3.36611        -0.008962     -0.004299      0.032815
      3.67249      0.90393      6.62553        -0.005980     -0.004538     -0.027693
      4.52470      3.40730      6.96245        -0.014088     -0.001116     -0.009832
     -4.63191     -1.81107      8.16821        -0.017248     -0.000980     -0.000655
     -1.89271     -0.23932      8.19798        -0.016519      0.002995     -0.003713
     -1.88600     -0.29895     11.36052        -0.017767      0.005837     -0.009119
     -0.68815      5.05027      6.40188        -0.007976     -0.005983     -0.002695
     -0.58448      1.94275      6.49234         0.002733     -0.008426     -0.003515
     -0.54991      1.96876      3.32382        -0.006018      0.001240     -0.010429
      0.72041     -1.93117      8.20290        -0.010247     -0.000048      0.000040
      0.75112     -1.92787     11.41703        -0.014775      0.001465     -0.005630
      0.85521     -5.00488      8.30710        -0.017137     -0.002629      0.014304
      2.03903      0.25767      3.40114        -0.017781     -0.008787      0.002554
      4.90701      1.88111      6.47071        -0.009126     -0.002091     -0.008913
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80283067 eV

  ML energy  without entropy=     -320.80283067  ML energy(sigma->0) =     -320.80283067

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.62743857 E(eV): -.32080283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1421  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18142   -14.06871   -14.59157     0.27501    -1.02173    -0.58878
  in kB     -28.23986   -28.01543   -29.05660     0.54763    -2.03459    -1.17246
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.240     -28.015     -29.057       0.548      -2.035      -1.172
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08952      0.25131      6.50858        -0.010400     -0.012642     -0.009677
      0.46144     -3.97252      4.79335         0.063151      0.028233      0.011938
      1.57961     -3.15324      4.72905         0.117235     -0.047082      0.025938
      1.35810     -2.02194      4.77581         0.040386     -0.007553      0.006160
     -1.88230      3.49413      8.66428         0.026281     -0.016738      0.006096
      2.21015     -3.37807      5.60596         0.024262     -0.024117      0.006620
     -5.05221     -1.69339      9.73711        -0.009186     -0.009829      0.000227
     -4.23778     -3.35197      7.83801        -0.010074      0.000679     -0.008118
     -3.36240     -0.84428      7.87368        -0.010241      0.001341      0.003220
     -1.78818      0.14762      9.78957        -0.010544      0.011398     -0.003561
     -1.77535      1.36905      2.45761        -0.015426     -0.000399      0.011200
     -1.74486      1.14520      7.35160        -0.006044     -0.003806     -0.010934
     -0.92109      1.81250      4.90059         0.014177      0.000973     -0.002515
     -0.81704      3.51679      6.93477         0.005443     -0.004364      0.000822
     -0.75544     -1.32544      7.79350        -0.007390      0.000571      0.007687
     -0.53676     -1.03290     11.87716        -0.008299      0.004634     -0.008302
     -0.45183     -4.66006      4.77810         0.010219      0.134896      0.000676
      0.69380     -3.49993      7.69459        -0.013411     -0.002148      0.008508
      0.83029      5.57422      6.66996        -0.004246     -0.002888     -0.008298
      0.78757      1.15762      2.91236        -0.002616      0.000920     -0.008406
      0.89985     -1.84157      9.81196         0.003962      0.005359     -0.001243
      0.88186      1.45721      6.87145        -0.002352     -0.008363      0.010442
      1.46074     -4.94289      9.80600         0.012549     -0.000116      0.000165
      1.91286     -1.18706      7.46460        -0.004239     -0.004577     -0.002273
      1.76778     -0.37254      4.86396        -0.011166     -0.018318     -0.003300
     -2.10459      1.07763     12.20726        -0.019525      0.002096     -0.005590
     -5.87379     -1.31105      7.24566        -0.012692      0.000142      0.004930
     -1.76608      5.90677      7.25144         0.000841     -0.000841      0.000186
      3.37310      1.18157      3.36627        -0.008941     -0.004291      0.032608
      3.67246      0.90391      6.62539        -0.005942     -0.004533     -0.027541
      4.52463      3.40729      6.96240        -0.014077     -0.001110     -0.009822
     -4.63196     -1.81108      8.16821        -0.017228     -0.001026     -0.000680
     -1.89275     -0.23931      8.19797        -0.016518      0.002995     -0.003721
     -1.88605     -0.29893     11.36049        -0.017749      0.005864     -0.009134
     -0.68817      5.05025      6.40187        -0.007959     -0.006006     -0.002732
     -0.58447      1.94272      6.49233         0.002697     -0.008437     -0.003520
     -0.54993      1.96876      3.32379        -0.006000      0.001201     -0.010396
      0.72038     -1.93117      8.20290        -0.010261     -0.000041      0.000063
      0.75108     -1.92787     11.41701        -0.014785      0.001473     -0.005612
      0.85516     -5.00488      8.30714        -0.017115     -0.002625      0.014225
      2.03898      0.25764      3.40114        -0.017667     -0.008848      0.002555
      4.90698      1.88110      6.47069        -0.009109     -0.002076     -0.008888
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80320553 eV

  ML energy  without entropy=     -320.80320553  ML energy(sigma->0) =     -320.80320553

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.62950985 E(eV): -.32080321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1422  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18283   -14.07109   -14.58966     0.27544    -1.02037    -0.58924
  in kB     -28.24267   -28.02015   -29.05282     0.54849    -2.03190    -1.17338
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.242     -28.020     -29.053       0.548      -2.032      -1.173
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08949      0.25127      6.50856        -0.010303     -0.012639     -0.009613
      0.46185     -3.97234      4.79342         0.063104      0.028194      0.011963
      1.58038     -3.15355      4.72922         0.116860     -0.046731      0.026019
      1.35917     -2.02214      4.77597         0.040194     -0.007500      0.006193
     -1.88161      3.49368      8.66443         0.026210     -0.016573      0.006112
      2.21079     -3.37871      5.60613         0.024189     -0.023966      0.006637
     -5.05225     -1.69344      9.73711        -0.009196     -0.009843      0.000207
     -4.23783     -3.35197      7.83797        -0.010035      0.000654     -0.008127
     -3.36245     -0.84427      7.87370        -0.010235      0.001325      0.003215
     -1.78823      0.14768      9.78956        -0.010530      0.011395     -0.003569
     -1.77543      1.36905      2.45766        -0.015368     -0.000386      0.011135
     -1.74489      1.14518      7.35155        -0.006060     -0.003803     -0.010928
     -0.92102      1.81251      4.90058         0.014094      0.000979     -0.002516
     -0.81701      3.51677      6.93478         0.005483     -0.004367      0.000808
     -0.75547     -1.32544      7.79354        -0.007392      0.000571      0.007671
     -0.53680     -1.03288     11.87712        -0.008305      0.004632     -0.008292
     -0.45178     -4.65940      4.77810         0.010503      0.134500      0.000638
      0.69374     -3.49994      7.69463        -0.013402     -0.002134      0.008497
      0.83027      5.57421      6.66992        -0.004257     -0.002846     -0.008310
      0.78755      1.15762      2.91232        -0.002636      0.000821     -0.008307
      0.89987     -1.84155      9.81195         0.003937      0.005361     -0.001235
      0.88185      1.45717      6.87150        -0.002376     -0.008420      0.010373
      1.46081     -4.94289      9.80600         0.012465     -0.000136      0.000153
      1.91284     -1.18708      7.46458        -0.004237     -0.004598     -0.002269
      1.76773     -0.37263      4.86394        -0.010968     -0.018273     -0.003260
     -2.10469      1.07764     12.20723        -0.019461      0.002112     -0.005589
     -5.87385     -1.31105      7.24568        -0.012682      0.000128      0.004922
     -1.76607      5.90677      7.25144         0.000822     -0.000893      0.000182
      3.37306      1.18155      3.36644        -0.008920     -0.004284      0.032400
      3.67243      0.90389      6.62526        -0.005905     -0.004528     -0.027389
      4.52456      3.40729      6.96236        -0.014066     -0.001105     -0.009813
     -4.63201     -1.81108      8.16821        -0.017207     -0.001071     -0.000705
     -1.89280     -0.23930      8.19796        -0.016517      0.002994     -0.003729
     -1.88610     -0.29892     11.36046        -0.017731      0.005891     -0.009149
     -0.68819      5.05023      6.40186        -0.007942     -0.006028     -0.002770
     -0.58446      1.94270      6.49232         0.002660     -0.008448     -0.003525
     -0.54995      1.96876      3.32376        -0.005983      0.001161     -0.010363
      0.72035     -1.93117      8.20290        -0.010275     -0.000035      0.000085
      0.75104     -1.92786     11.41699        -0.014795      0.001480     -0.005594
      0.85511     -5.00489      8.30718        -0.017093     -0.002620      0.014146
      2.03893      0.25762      3.40115        -0.017553     -0.008908      0.002554
      4.90696      1.88110      6.47066        -0.009092     -0.002062     -0.008863
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80357896 eV

  ML energy  without entropy=     -320.80357896  ML energy(sigma->0) =     -320.80357896

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.63157889 E(eV): -.32080358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1423  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18423   -14.07345   -14.58775     0.27588    -1.01902    -0.58970
  in kB     -28.24547   -28.02486   -29.04901     0.54937    -2.02921    -1.17429
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.245     -28.025     -29.049       0.549      -2.029      -1.174
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08946      0.25123      6.50853        -0.010207     -0.012635     -0.009548
      0.46226     -3.97215      4.79350         0.063056      0.028155      0.011988
      1.58115     -3.15386      4.72939         0.116487     -0.046380      0.026098
      1.36023     -2.02233      4.77614         0.040004     -0.007447      0.006226
     -1.88092      3.49324      8.66459         0.026139     -0.016409      0.006128
      2.21142     -3.37934      5.60631         0.024116     -0.023815      0.006654
     -5.05230     -1.69349      9.73711        -0.009205     -0.009858      0.000188
     -4.23788     -3.35197      7.83793        -0.009995      0.000629     -0.008135
     -3.36250     -0.84427      7.87371        -0.010229      0.001308      0.003210
     -1.78828      0.14774      9.78954        -0.010516      0.011391     -0.003578
     -1.77551      1.36904      2.45772        -0.015310     -0.000373      0.011070
     -1.74492      1.14516      7.35149        -0.006076     -0.003800     -0.010921
     -0.92095      1.81251      4.90057         0.014012      0.000985     -0.002517
     -0.81698      3.51675      6.93478         0.005522     -0.004370      0.000794
     -0.75551     -1.32543      7.79358        -0.007394      0.000571      0.007655
     -0.53684     -1.03286     11.87708        -0.008310      0.004629     -0.008282
     -0.45173     -4.65873      4.77811         0.010786      0.134102      0.000601
      0.69367     -3.49995      7.69467        -0.013393     -0.002121      0.008486
      0.83025      5.57419      6.66988        -0.004269     -0.002803     -0.008321
      0.78754      1.15763      2.91227        -0.002656      0.000723     -0.008208
      0.89989     -1.84152      9.81194         0.003911      0.005364     -0.001226
      0.88184      1.45713      6.87155        -0.002400     -0.008476      0.010304
      1.46087     -4.94289      9.80600         0.012381     -0.000157      0.000140
      1.91282     -1.18711      7.46457        -0.004235     -0.004618     -0.002265
      1.76767     -0.37272      4.86393        -0.010772     -0.018227     -0.003219
     -2.10479      1.07765     12.20720        -0.019397      0.002129     -0.005588
     -5.87391     -1.31105      7.24570        -0.012671      0.000114      0.004913
     -1.76607      5.90676      7.25144         0.000803     -0.000945      0.000179
      3.37301      1.18153      3.36660        -0.008898     -0.004277      0.032193
      3.67240      0.90386      6.62512        -0.005868     -0.004523     -0.027237
      4.52450      3.40728      6.96231        -0.014054     -0.001099     -0.009803
     -4.63205     -1.81108      8.16821        -0.017186     -0.001116     -0.000729
     -1.89285     -0.23929      8.19795        -0.016515      0.002994     -0.003736
     -1.88615     -0.29890     11.36044        -0.017713      0.005917     -0.009163
     -0.68822      5.05022      6.40185        -0.007924     -0.006051     -0.002807
     -0.58445      1.94268      6.49231         0.002623     -0.008459     -0.003529
     -0.54996      1.96877      3.32373        -0.005965      0.001121     -0.010330
      0.72032     -1.93117      8.20290        -0.010290     -0.000028      0.000107
      0.75100     -1.92786     11.41698        -0.014805      0.001488     -0.005576
      0.85507     -5.00490      8.30722        -0.017070     -0.002616      0.014067
      2.03888      0.25759      3.40116        -0.017439     -0.008968      0.002553
      4.90693      1.88109      6.47064        -0.009074     -0.002048     -0.008837
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80395096 eV

  ML energy  without entropy=     -320.80395096  ML energy(sigma->0) =     -320.80395096

      MLFF:  cpu time      0.0100: real time      0.0192
     LOOP+:  cpu time      0.0100: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.63364570 E(eV): -.32080395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1424  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18564   -14.07581   -14.58584     0.27632    -1.01766    -0.59015
  in kB     -28.24827   -28.02956   -29.04520     0.55024    -2.02650    -1.17518
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.248     -28.029     -29.045       0.550      -2.027      -1.175
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08943      0.25120      6.50850        -0.010111     -0.012631     -0.009482
      0.46268     -3.97197      4.79358         0.063007      0.028116      0.012013
      1.58192     -3.15417      4.72956         0.116113     -0.046030      0.026176
      1.36129     -2.02253      4.77630         0.039815     -0.007395      0.006258
     -1.88023      3.49280      8.66476         0.026068     -0.016247      0.006144
      2.21206     -3.37998      5.60648         0.024043     -0.023664      0.006671
     -5.05235     -1.69354      9.73711        -0.009214     -0.009872      0.000169
     -4.23793     -3.35196      7.83789        -0.009955      0.000603     -0.008144
     -3.36255     -0.84426      7.87373        -0.010223      0.001291      0.003205
     -1.78833      0.14779      9.78952        -0.010502      0.011388     -0.003586
     -1.77558      1.36904      2.45777        -0.015252     -0.000360      0.011004
     -1.74495      1.14514      7.35144        -0.006089     -0.003794     -0.010916
     -0.92088      1.81252      4.90056         0.013929      0.000991     -0.002518
     -0.81696      3.51672      6.93478         0.005561     -0.004372      0.000780
     -0.75555     -1.32543      7.79362        -0.007398      0.000568      0.007641
     -0.53688     -1.03283     11.87704        -0.008315      0.004627     -0.008272
     -0.45168     -4.65807      4.77811         0.011068      0.133703      0.000564
      0.69360     -3.49996      7.69471        -0.013384     -0.002107      0.008474
      0.83023      5.57418      6.66984        -0.004280     -0.002761     -0.008332
      0.78753      1.15763      2.91223        -0.002676      0.000625     -0.008109
      0.89991     -1.84149      9.81194         0.003885      0.005367     -0.001217
      0.88183      1.45708      6.87161        -0.002425     -0.008532      0.010236
      1.46093     -4.94289      9.80600         0.012298     -0.000177      0.000127
      1.91280     -1.18713      7.46456        -0.004233     -0.004639     -0.002261
      1.76762     -0.37281      4.86391        -0.010578     -0.018180     -0.003179
     -2.10488      1.07766     12.20717        -0.019333      0.002145     -0.005586
     -5.87397     -1.31105      7.24573        -0.012660      0.000099      0.004905
     -1.76607      5.90676      7.25144         0.000784     -0.000996      0.000176
      3.37297      1.18150      3.36676        -0.008877     -0.004270      0.031985
      3.67237      0.90384      6.62498        -0.005830     -0.004519     -0.027085
      4.52443      3.40728      6.96226        -0.014043     -0.001094     -0.009793
     -4.63210     -1.81109      8.16821        -0.017165     -0.001162     -0.000753
     -1.89289     -0.23928      8.19794        -0.016514      0.002993     -0.003744
     -1.88620     -0.29889     11.36041        -0.017695      0.005944     -0.009178
     -0.68824      5.05020      6.40185        -0.007907     -0.006074     -0.002844
     -0.58445      1.94265      6.49230         0.002587     -0.008470     -0.003534
     -0.54998      1.96877      3.32370        -0.005948      0.001082     -0.010297
      0.72029     -1.93117      8.20290        -0.010304     -0.000022      0.000129
      0.75096     -1.92785     11.41696        -0.014815      0.001496     -0.005557
      0.85502     -5.00490      8.30726        -0.017048     -0.002612      0.013988
      2.03883      0.25757      3.40117        -0.017326     -0.009026      0.002552
      4.90690      1.88108      6.47061        -0.009057     -0.002033     -0.008812
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80432154 eV

  ML energy  without entropy=     -320.80432154  ML energy(sigma->0) =     -320.80432154

      MLFF:  cpu time      0.0137: real time      0.0228
     LOOP+:  cpu time      0.0137: real time      0.0228

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.63571030 E(eV): -.32080432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1425  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18703   -14.07815   -14.58391     0.27678    -1.01631    -0.59061
  in kB     -28.25104   -28.03421   -29.04135     0.55116    -2.02381    -1.17610
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.251     -28.034     -29.041       0.551      -2.024      -1.176
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08940      0.25116      6.50847        -0.010016     -0.012626     -0.009416
      0.46309     -3.97178      4.79366         0.062958      0.028077      0.012037
      1.58269     -3.15448      4.72973         0.115740     -0.045681      0.026254
      1.36235     -2.02273      4.77646         0.039627     -0.007342      0.006289
     -1.87954      3.49237      8.66492         0.025998     -0.016086      0.006160
      2.21270     -3.38061      5.60666         0.023970     -0.023513      0.006688
     -5.05239     -1.69359      9.73711        -0.009223     -0.009886      0.000150
     -4.23798     -3.35196      7.83785        -0.009915      0.000578     -0.008152
     -3.36260     -0.84425      7.87374        -0.010217      0.001275      0.003200
     -1.78838      0.14785      9.78950        -0.010487      0.011384     -0.003595
     -1.77566      1.36904      2.45783        -0.015194     -0.000347      0.010938
     -1.74498      1.14512      7.35138        -0.006105     -0.003790     -0.010908
     -0.92081      1.81252      4.90054         0.013846      0.000996     -0.002518
     -0.81693      3.51670      6.93479         0.005599     -0.004375      0.000767
     -0.75558     -1.32543      7.79365        -0.007400      0.000568      0.007624
     -0.53692     -1.03281     11.87700        -0.008320      0.004624     -0.008261
     -0.45163     -4.65741      4.77811         0.011349      0.133303      0.000528
      0.69354     -3.49997      7.69475        -0.013375     -0.002094      0.008463
      0.83021      5.57417      6.66980        -0.004291     -0.002719     -0.008343
      0.78752      1.15763      2.91219        -0.002696      0.000528     -0.008012
      0.89993     -1.84147      9.81193         0.003860      0.005369     -0.001209
      0.88182      1.45704      6.87166        -0.002449     -0.008587      0.010168
      1.46099     -4.94289      9.80600         0.012213     -0.000198      0.000115
      1.91277     -1.18715      7.46455        -0.004231     -0.004659     -0.002257
      1.76756     -0.37291      4.86389        -0.010385     -0.018133     -0.003139
     -2.10498      1.07767     12.20715        -0.019268      0.002162     -0.005584
     -5.87404     -1.31105      7.24575        -0.012649      0.000084      0.004896
     -1.76606      5.90675      7.25144         0.000765     -0.001047      0.000173
      3.37292      1.18148      3.36692        -0.008855     -0.004263      0.031778
      3.67234      0.90382      6.62485        -0.005793     -0.004514     -0.026932
      4.52436      3.40727      6.96221        -0.014031     -0.001088     -0.009783
     -4.63215     -1.81109      8.16820        -0.017143     -0.001207     -0.000777
     -1.89294     -0.23927      8.19793        -0.016512      0.002993     -0.003751
     -1.88625     -0.29887     11.36039        -0.017676      0.005970     -0.009193
     -0.68826      5.05018      6.40184        -0.007890     -0.006096     -0.002880
     -0.58444      1.94263      6.49229         0.002550     -0.008480     -0.003538
     -0.55000      1.96877      3.32367        -0.005930      0.001043     -0.010263
      0.72026     -1.93118      8.20290        -0.010318     -0.000015      0.000150
      0.75092     -1.92785     11.41695        -0.014824      0.001503     -0.005539
      0.85497     -5.00491      8.30730        -0.017025     -0.002607      0.013908
      2.03878      0.25754      3.40117        -0.017213     -0.009084      0.002550
      4.90688      1.88108      6.47059        -0.009040     -0.002019     -0.008786
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80469070 eV

  ML energy  without entropy=     -320.80469070  ML energy(sigma->0) =     -320.80469070

      MLFF:  cpu time      0.0182: real time      0.0184
     LOOP+:  cpu time      0.0182: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.63777268 E(eV): -.32080469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1426  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18841   -14.08047   -14.58196     0.27725    -1.01496    -0.59107
  in kB     -28.25379   -28.03885   -29.03748     0.55210    -2.02112    -1.17701
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.254     -28.039     -29.037       0.552      -2.021      -1.177
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08937      0.25112      6.50844        -0.009922     -0.012621     -0.009349
      0.46351     -3.97159      4.79374         0.062908      0.028038      0.012061
      1.58346     -3.15478      4.72990         0.115368     -0.045333      0.026329
      1.36340     -2.02293      4.77663         0.039440     -0.007289      0.006319
     -1.87885      3.49194      8.66508         0.025927     -0.015927      0.006176
      2.21334     -3.38123      5.60683         0.023897     -0.023363      0.006704
     -5.05244     -1.69364      9.73711        -0.009232     -0.009901      0.000132
     -4.23803     -3.35196      7.83781        -0.009875      0.000554     -0.008159
     -3.36265     -0.84425      7.87376        -0.010211      0.001258      0.003195
     -1.78844      0.14791      9.78949        -0.010473      0.011380     -0.003603
     -1.77573      1.36904      2.45788        -0.015136     -0.000334      0.010873
     -1.74501      1.14510      7.35133        -0.006121     -0.003787     -0.010900
     -0.92074      1.81253      4.90053         0.013763      0.001002     -0.002519
     -0.81690      3.51668      6.93479         0.005637     -0.004377      0.000755
     -0.75562     -1.32542      7.79369        -0.007401      0.000568      0.007607
     -0.53697     -1.03279     11.87696        -0.008325      0.004621     -0.008251
     -0.45157     -4.65674      4.77812         0.011629      0.132903      0.000492
      0.69347     -3.49998      7.69480        -0.013365     -0.002081      0.008451
      0.83019      5.57415      6.66976        -0.004302     -0.002676     -0.008354
      0.78750      1.15764      2.91215        -0.002716      0.000432     -0.007915
      0.89995     -1.84144      9.81193         0.003834      0.005372     -0.001200
      0.88180      1.45700      6.87171        -0.002473     -0.008641      0.010101
      1.46105     -4.94289      9.80600         0.012129     -0.000218      0.000102
      1.91275     -1.18718      7.46454        -0.004229     -0.004680     -0.002253
      1.76751     -0.37300      4.86388        -0.010194     -0.018086     -0.003099
     -2.10507      1.07768     12.20712        -0.019203      0.002179     -0.005583
     -5.87410     -1.31105      7.24578        -0.012637      0.000070      0.004887
     -1.76606      5.90675      7.25144         0.000747     -0.001098      0.000170
      3.37288      1.18146      3.36708        -0.008834     -0.004257      0.031572
      3.67231      0.90380      6.62471        -0.005756     -0.004509     -0.026780
      4.52429      3.40727      6.96216        -0.014019     -0.001082     -0.009773
     -4.63220     -1.81109      8.16820        -0.017121     -0.001253     -0.000801
     -1.89299     -0.23927      8.19792        -0.016511      0.002992     -0.003759
     -1.88630     -0.29885     11.36036        -0.017657      0.005997     -0.009207
     -0.68828      5.05017      6.40183        -0.007873     -0.006119     -0.002916
     -0.58443      1.94261      6.49228         0.002513     -0.008490     -0.003542
     -0.55001      1.96878      3.32364        -0.005913      0.001004     -0.010230
      0.72023     -1.93118      8.20290        -0.010332     -0.000009      0.000172
      0.75087     -1.92784     11.41693        -0.014833      0.001511     -0.005521
      0.85492     -5.00492      8.30734        -0.017002     -0.002603      0.013829
      2.03873      0.25752      3.40118        -0.017101     -0.009141      0.002547
      4.90685      1.88107      6.47056        -0.009024     -0.002005     -0.008759
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80505845 eV

  ML energy  without entropy=     -320.80505845  ML energy(sigma->0) =     -320.80505845

      MLFF:  cpu time      0.0124: real time      0.0276
     LOOP+:  cpu time      0.0124: real time      0.0276

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.63983286 E(eV): -.32080506E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1427  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18978   -14.08279   -14.58001     0.27774    -1.01362    -0.59152
  in kB     -28.25652   -28.04345   -29.03358     0.55306    -2.01844    -1.17791
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.256     -28.043     -29.034       0.553      -2.018      -1.178
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08934      0.25108      6.50841        -0.009828     -0.012616     -0.009282
      0.46393     -3.97141      4.79382         0.062856      0.028000      0.012084
      1.58423     -3.15509      4.73007         0.114996     -0.044986      0.026404
      1.36446     -2.02312      4.77679         0.039254     -0.007236      0.006349
     -1.87816      3.49151      8.66524         0.025858     -0.015768      0.006192
      2.21397     -3.38186      5.60701         0.023824     -0.023213      0.006721
     -5.05248     -1.69369      9.73711        -0.009240     -0.009915      0.000113
     -4.23808     -3.35195      7.83777        -0.009835      0.000529     -0.008166
     -3.36270     -0.84424      7.87378        -0.010204      0.001241      0.003189
     -1.78849      0.14796      9.78947        -0.010458      0.011375     -0.003612
     -1.77581      1.36904      2.45794        -0.015078     -0.000321      0.010807
     -1.74504      1.14508      7.35128        -0.006138     -0.003784     -0.010892
     -0.92067      1.81253      4.90052         0.013679      0.001008     -0.002520
     -0.81687      3.51666      6.93480         0.005674     -0.004380      0.000742
     -0.75566     -1.32542      7.79373        -0.007402      0.000568      0.007590
     -0.53701     -1.03277     11.87691        -0.008329      0.004619     -0.008240
     -0.45152     -4.65608      4.77812         0.011908      0.132501      0.000456
      0.69340     -3.49999      7.69484        -0.013356     -0.002067      0.008439
      0.83017      5.57414      6.66971        -0.004314     -0.002634     -0.008364
      0.78749      1.15764      2.91211        -0.002736      0.000336     -0.007818
      0.89997     -1.84141      9.81192         0.003808      0.005375     -0.001192
      0.88179      1.45696      6.87176        -0.002497     -0.008695      0.010034
      1.46111     -4.94289      9.80601         0.012044     -0.000238      0.000090
      1.91273     -1.18720      7.46453        -0.004227     -0.004700     -0.002249
      1.76746     -0.37309      4.86386        -0.010005     -0.018037     -0.003059
     -2.10517      1.07770     12.20709        -0.019138      0.002195     -0.005581
     -5.87416     -1.31105      7.24580        -0.012625      0.000055      0.004878
     -1.76605      5.90674      7.25144         0.000728     -0.001149      0.000167
      3.37283      1.18144      3.36723        -0.008812     -0.004250      0.031365
      3.67228      0.90377      6.62458        -0.005719     -0.004504     -0.026627
      4.52422      3.40726      6.96211        -0.014006     -0.001077     -0.009763
     -4.63225     -1.81110      8.16820        -0.017099     -0.001298     -0.000825
     -1.89303     -0.23926      8.19791        -0.016509      0.002992     -0.003766
     -1.88635     -0.29884     11.36034        -0.017637      0.006023     -0.009221
     -0.68830      5.05015      6.40182        -0.007856     -0.006141     -0.002952
     -0.58442      1.94258      6.49227         0.002476     -0.008499     -0.003547
     -0.55003      1.96878      3.32361        -0.005895      0.000965     -0.010196
      0.72020     -1.93118      8.20290        -0.010346     -0.000002      0.000193
      0.75083     -1.92784     11.41692        -0.014842      0.001518     -0.005503
      0.85487     -5.00493      8.30738        -0.016978     -0.002598      0.013749
      2.03868      0.25749      3.40119        -0.016990     -0.009197      0.002544
      4.90683      1.88107      6.47054        -0.009007     -0.001992     -0.008733
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80542480 eV

  ML energy  without entropy=     -320.80542480  ML energy(sigma->0) =     -320.80542480

      MLFF:  cpu time      0.0143: real time      0.0213
     LOOP+:  cpu time      0.0143: real time      0.0213

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.64189085 E(eV): -.32080542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1428  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19115   -14.08509   -14.57804     0.27823    -1.01227    -0.59198
  in kB     -28.25925   -28.04804   -29.02967     0.55404    -2.01577    -1.17882
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.259     -28.048     -29.030       0.554      -2.016      -1.179
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08931      0.25105      6.50839        -0.009735     -0.012610     -0.009214
      0.46435     -3.97122      4.79390         0.062804      0.027962      0.012107
      1.58500     -3.15539      4.73025         0.114625     -0.044640      0.026477
      1.36551     -2.02332      4.77696         0.039069     -0.007183      0.006378
     -1.87747      3.49108      8.66541         0.025788     -0.015612      0.006208
      2.21461     -3.38248      5.60719         0.023750     -0.023064      0.006738
     -5.05253     -1.69374      9.73711        -0.009249     -0.009929      0.000094
     -4.23813     -3.35195      7.83773        -0.009794      0.000504     -0.008173
     -3.36275     -0.84424      7.87379        -0.010197      0.001224      0.003184
     -1.78854      0.14802      9.78945        -0.010443      0.011371     -0.003620
     -1.77589      1.36903      2.45799        -0.015019     -0.000308      0.010742
     -1.74507      1.14506      7.35122        -0.006154     -0.003781     -0.010884
     -0.92060      1.81254      4.90051         0.013596      0.001014     -0.002520
     -0.81685      3.51664      6.93480         0.005711     -0.004382      0.000730
     -0.75569     -1.32542      7.79377        -0.007403      0.000569      0.007573
     -0.53705     -1.03274     11.87687        -0.008333      0.004616     -0.008229
     -0.45146     -4.65541      4.77812         0.012186      0.132099      0.000421
      0.69334     -3.50000      7.69488        -0.013346     -0.002054      0.008427
      0.83015      5.57413      6.66967        -0.004325     -0.002591     -0.008375
      0.78747      1.15764      2.91207        -0.002755      0.000241     -0.007723
      0.89999     -1.84139      9.81191         0.003782      0.005378     -0.001183
      0.88178      1.45691      6.87181        -0.002521     -0.008748      0.009967
      1.46117     -4.94289      9.80601         0.011960     -0.000259      0.000077
      1.91271     -1.18722      7.46452        -0.004225     -0.004720     -0.002245
      1.76741     -0.37318      4.86385        -0.009818     -0.017988     -0.003020
     -2.10527      1.07771     12.20706        -0.019072      0.002211     -0.005579
     -5.87422     -1.31105      7.24583        -0.012613      0.000040      0.004869
     -1.76605      5.90674      7.25144         0.000709     -0.001200      0.000164
      3.37279      1.18142      3.36739        -0.008790     -0.004244      0.031158
      3.67225      0.90375      6.62445        -0.005682     -0.004499     -0.026474
      4.52415      3.40726      6.96206        -0.013994     -0.001071     -0.009753
     -4.63230     -1.81110      8.16820        -0.017077     -0.001343     -0.000848
     -1.89308     -0.23925      8.19790        -0.016507      0.002992     -0.003774
     -1.88640     -0.29882     11.36031        -0.017617      0.006049     -0.009235
     -0.68833      5.05013      6.40181        -0.007839     -0.006163     -0.002987
     -0.58442      1.94256      6.49226         0.002439     -0.008509     -0.003551
     -0.55005      1.96878      3.32358        -0.005878      0.000926     -0.010163
      0.72018     -1.93118      8.20290        -0.010360      0.000004      0.000214
      0.75079     -1.92784     11.41690        -0.014851      0.001526     -0.005484
      0.85482     -5.00493      8.30742        -0.016954     -0.002594      0.013669
      2.03863      0.25747      3.40119        -0.016879     -0.009253      0.002541
      4.90680      1.88106      6.47051        -0.008990     -0.001978     -0.008706
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80578975 eV

  ML energy  without entropy=     -320.80578975  ML energy(sigma->0) =     -320.80578975

      MLFF:  cpu time      0.0125: real time      0.0233
     LOOP+:  cpu time      0.0125: real time      0.0233

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.64394667 E(eV): -.32080579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1429  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19251   -14.08738   -14.57607     0.27873    -1.01093    -0.59243
  in kB     -28.26196   -28.05259   -29.02574     0.55505    -2.01309    -1.17972
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.262     -28.052     -29.026       0.555      -2.013      -1.180
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08928      0.25101      6.50836        -0.009642     -0.012603     -0.009146
      0.46477     -3.97103      4.79398         0.062752      0.027923      0.012130
      1.58576     -3.15569      4.73043         0.114255     -0.044296      0.026549
      1.36656     -2.02351      4.77713         0.038885     -0.007130      0.006406
     -1.87678      3.49066      8.66557         0.025719     -0.015456      0.006224
      2.21525     -3.38310      5.60737         0.023676     -0.022914      0.006755
     -5.05258     -1.69379      9.73712        -0.009257     -0.009943      0.000076
     -4.23817     -3.35195      7.83769        -0.009753      0.000479     -0.008180
     -3.36280     -0.84423      7.87381        -0.010190      0.001207      0.003178
     -1.78859      0.14808      9.78943        -0.010427      0.011366     -0.003628
     -1.77596      1.36903      2.45805        -0.014961     -0.000296      0.010676
     -1.74510      1.14505      7.35117        -0.006170     -0.003777     -0.010875
     -0.92053      1.81254      4.90049         0.013513      0.001020     -0.002520
     -0.81682      3.51662      6.93480         0.005748     -0.004385      0.000719
     -0.75573     -1.32542      7.79381        -0.007404      0.000569      0.007556
     -0.53709     -1.03272     11.87683        -0.008338      0.004613     -0.008218
     -0.45140     -4.65475      4.77812         0.012463      0.131695      0.000386
      0.69327     -3.50001      7.69492        -0.013336     -0.002041      0.008415
      0.83013      5.57411      6.66963        -0.004336     -0.002549     -0.008385
      0.78746      1.15764      2.91203        -0.002774      0.000146     -0.007628
      0.90001     -1.84136      9.81191         0.003756      0.005380     -0.001175
      0.88177      1.45687      6.87186        -0.002545     -0.008800      0.009901
      1.46123     -4.94289      9.80601         0.011875     -0.000279      0.000065
      1.91269     -1.18725      7.46451        -0.004223     -0.004740     -0.002242
      1.76736     -0.37327      4.86383        -0.009632     -0.017938     -0.002981
     -2.10536      1.07772     12.20704        -0.019006      0.002228     -0.005577
     -5.87429     -1.31104      7.24585        -0.012601      0.000025      0.004860
     -1.76605      5.90673      7.25144         0.000691     -0.001250      0.000162
      3.37275      1.18140      3.36755        -0.008768     -0.004238      0.030952
      3.67222      0.90373      6.62431        -0.005645     -0.004494     -0.026321
      4.52408      3.40725      6.96201        -0.013981     -0.001066     -0.009742
     -4.63235     -1.81110      8.16820        -0.017054     -0.001388     -0.000871
     -1.89313     -0.23924      8.19789        -0.016504      0.002991     -0.003781
     -1.88645     -0.29880     11.36028        -0.017597      0.006075     -0.009250
     -0.68835      5.05011      6.40181        -0.007823     -0.006185     -0.003022
     -0.58441      1.94253      6.49225         0.002402     -0.008518     -0.003554
     -0.55007      1.96879      3.32356        -0.005861      0.000888     -0.010129
      0.72015     -1.93118      8.20290        -0.010373      0.000011      0.000235
      0.75075     -1.92783     11.41688        -0.014859      0.001533     -0.005466
      0.85478     -5.00494      8.30746        -0.016930     -0.002589      0.013589
      2.03858      0.25744      3.40120        -0.016768     -0.009307      0.002537
      4.90678      1.88106      6.47049        -0.008973     -0.001964     -0.008680
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80615329 eV

  ML energy  without entropy=     -320.80615329  ML energy(sigma->0) =     -320.80615329

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.64600031 E(eV): -.32080615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1430  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19387   -14.08965   -14.57409     0.27925    -1.00959    -0.59288
  in kB     -28.26465   -28.05713   -29.02179     0.55607    -2.01042    -1.18062
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.264     -28.057     -29.022       0.556      -2.010      -1.181
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08925      0.25097      6.50833        -0.009550     -0.012596     -0.009078
      0.46519     -3.97085      4.79406         0.062698      0.027885      0.012152
      1.58653     -3.15599      4.73060         0.113885     -0.043953      0.026620
      1.36761     -2.02370      4.77730         0.038703     -0.007077      0.006433
     -1.87609      3.49024      8.66574         0.025650     -0.015302      0.006240
      2.21588     -3.38372      5.60755         0.023602     -0.022766      0.006772
     -5.05262     -1.69384      9.73712        -0.009265     -0.009958      0.000058
     -4.23822     -3.35194      7.83765        -0.009712      0.000454     -0.008186
     -3.36286     -0.84422      7.87382        -0.010183      0.001190      0.003173
     -1.78864      0.14813      9.78941        -0.010412      0.011361     -0.003637
     -1.77604      1.36903      2.45810        -0.014902     -0.000283      0.010610
     -1.74513      1.14503      7.35111        -0.006186     -0.003773     -0.010866
     -0.92046      1.81255      4.90048         0.013430      0.001025     -0.002520
     -0.81679      3.51659      6.93481         0.005784     -0.004387      0.000708
     -0.75577     -1.32541      7.79384        -0.007404      0.000570      0.007538
     -0.53713     -1.03270     11.87679        -0.008342      0.004610     -0.008207
     -0.45134     -4.65409      4.77813         0.012738      0.131291      0.000352
      0.69320     -3.50003      7.69496        -0.013327     -0.002027      0.008403
      0.83010      5.57410      6.66959        -0.004347     -0.002507     -0.008396
      0.78745      1.15765      2.91199        -0.002794      0.000053     -0.007534
      0.90003     -1.84133      9.81190         0.003729      0.005383     -0.001166
      0.88175      1.45683      6.87191        -0.002569     -0.008852      0.009835
      1.46129     -4.94289      9.80601         0.011789     -0.000300      0.000052
      1.91267     -1.18727      7.46449        -0.004221     -0.004760     -0.002238
      1.76731     -0.37336      4.86382        -0.009448     -0.017888     -0.002942
     -2.10546      1.07773     12.20701        -0.018940      0.002244     -0.005575
     -5.87435     -1.31104      7.24587        -0.012588      0.000010      0.004851
     -1.76604      5.90673      7.25144         0.000672     -0.001301      0.000159
      3.37270      1.18138      3.36771        -0.008745     -0.004232      0.030746
      3.67219      0.90371      6.62418        -0.005609     -0.004490     -0.026167
      4.52401      3.40725      6.96197        -0.013968     -0.001060     -0.009732
     -4.63240     -1.81111      8.16819        -0.017031     -0.001434     -0.000894
     -1.89317     -0.23923      8.19788        -0.016502      0.002990     -0.003789
     -1.88650     -0.29878     11.36026        -0.017577      0.006100     -0.009263
     -0.68837      5.05010      6.40180        -0.007806     -0.006207     -0.003056
     -0.58440      1.94251      6.49224         0.002364     -0.008527     -0.003558
     -0.55008      1.96879      3.32353        -0.005843      0.000849     -0.010095
      0.72012     -1.93118      8.20290        -0.010387      0.000017      0.000256
      0.75071     -1.92783     11.41687        -0.014868      0.001540     -0.005448
      0.85473     -5.00495      8.30750        -0.016906     -0.002585      0.013509
      2.03854      0.25741      3.40121        -0.016658     -0.009361      0.002532
      4.90675      1.88105      6.47046        -0.008957     -0.001951     -0.008653
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80651545 eV

  ML energy  without entropy=     -320.80651545  ML energy(sigma->0) =     -320.80651545

      MLFF:  cpu time      0.0101: real time      0.0193
     LOOP+:  cpu time      0.0101: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.64805179 E(eV): -.32080652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1431  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19521   -14.09192   -14.57209     0.27977    -1.00825    -0.59333
  in kB     -28.26733   -28.06164   -29.01782     0.55711    -2.00775    -1.18152
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.267     -28.062     -29.018       0.557      -2.008      -1.181
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08922      0.25093      6.50830        -0.009459     -0.012589     -0.009009
      0.46561     -3.97066      4.79414         0.062644      0.027848      0.012174
      1.58730     -3.15629      4.73078         0.113516     -0.043610      0.026690
      1.36865     -2.02389      4.77747         0.038521     -0.007024      0.006460
     -1.87540      3.48982      8.66591         0.025581     -0.015150      0.006256
      2.21652     -3.38434      5.60773         0.023528     -0.022617      0.006788
     -5.05267     -1.69389      9.73712        -0.009273     -0.009972      0.000040
     -4.23827     -3.35194      7.83761        -0.009670      0.000430     -0.008192
     -3.36291     -0.84422      7.87384        -0.010176      0.001172      0.003167
     -1.78870      0.14819      9.78940        -0.010396      0.011356     -0.003645
     -1.77611      1.36903      2.45815        -0.014843     -0.000270      0.010544
     -1.74516      1.14501      7.35106        -0.006201     -0.003769     -0.010857
     -0.92040      1.81255      4.90047         0.013347      0.001031     -0.002521
     -0.81676      3.51657      6.93481         0.005820     -0.004389      0.000697
     -0.75580     -1.32541      7.79388        -0.007405      0.000570      0.007520
     -0.53717     -1.03267     11.87675        -0.008346      0.004607     -0.008196
     -0.45128     -4.65342      4.77813         0.013013      0.130886      0.000319
      0.69314     -3.50004      7.69501        -0.013317     -0.002014      0.008391
      0.83008      5.57409      6.66955        -0.004358     -0.002464     -0.008406
      0.78743      1.15765      2.91196        -0.002813     -0.000041     -0.007440
      0.90005     -1.84131      9.81190         0.003703      0.005386     -0.001158
      0.88174      1.45678      6.87196        -0.002593     -0.008903      0.009769
      1.46135     -4.94290      9.80601         0.011704     -0.000320      0.000040
      1.91265     -1.18729      7.46448        -0.004219     -0.004780     -0.002235
      1.76726     -0.37345      4.86380        -0.009266     -0.017837     -0.002903
     -2.10555      1.07774     12.20698        -0.018874      0.002260     -0.005573
     -5.87441     -1.31104      7.24590        -0.012575     -0.000006      0.004842
     -1.76604      5.90672      7.25145         0.000653     -0.001351      0.000157
      3.37266      1.18136      3.36786        -0.008723     -0.004226      0.030540
      3.67217      0.90368      6.62405        -0.005572     -0.004485     -0.026014
      4.52394      3.40724      6.96192        -0.013955     -0.001055     -0.009721
     -4.63244     -1.81111      8.16819        -0.017007     -0.001479     -0.000917
     -1.89322     -0.23922      8.19787        -0.016499      0.002990     -0.003796
     -1.88655     -0.29877     11.36023        -0.017556      0.006126     -0.009277
     -0.68839      5.05008      6.40179        -0.007789     -0.006229     -0.003090
     -0.58440      1.94248      6.49223         0.002327     -0.008536     -0.003561
     -0.55010      1.96879      3.32350        -0.005826      0.000811     -0.010061
      0.72009     -1.93118      8.20290        -0.010401      0.000024      0.000277
      0.75066     -1.92782     11.41685        -0.014876      0.001547     -0.005429
      0.85468     -5.00496      8.30754        -0.016882     -0.002580      0.013429
      2.03849      0.25739      3.40122        -0.016548     -0.009414      0.002527
      4.90672      1.88104      6.47044        -0.008940     -0.001937     -0.008626
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80687623 eV

  ML energy  without entropy=     -320.80687623  ML energy(sigma->0) =     -320.80687623

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.65010112 E(eV): -.32080688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1432  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19655   -14.09417   -14.57009     0.28030    -1.00691    -0.59378
  in kB     -28.27000   -28.06613   -29.01384     0.55818    -2.00508    -1.18241
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.270     -28.066     -29.014       0.558      -2.005      -1.182
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08919      0.25090      6.50828        -0.009368     -0.012581     -0.008940
      0.46603     -3.97047      4.79422         0.062589      0.027810      0.012195
      1.58807     -3.15658      4.73096         0.113147     -0.043270      0.026759
      1.36970     -2.02409      4.77765         0.038340     -0.006970      0.006485
     -1.87470      3.48941      8.66607         0.025513     -0.014998      0.006272
      2.21716     -3.38495      5.60791         0.023454     -0.022469      0.006805
     -5.05271     -1.69394      9.73712        -0.009281     -0.009986      0.000022
     -4.23832     -3.35194      7.83756        -0.009629      0.000405     -0.008197
     -3.36296     -0.84421      7.87386        -0.010169      0.001155      0.003161
     -1.78875      0.14825      9.78938        -0.010380      0.011351     -0.003653
     -1.77619      1.36903      2.45821        -0.014784     -0.000258      0.010479
     -1.74520      1.14499      7.35100        -0.006217     -0.003764     -0.010848
     -0.92033      1.81256      4.90046         0.013264      0.001037     -0.002521
     -0.81673      3.51655      6.93482         0.005856     -0.004391      0.000686
     -0.75584     -1.32541      7.79392        -0.007405      0.000571      0.007502
     -0.53722     -1.03265     11.87671        -0.008349      0.004603     -0.008184
     -0.45122     -4.65276      4.77813         0.013287      0.130481      0.000285
      0.69307     -3.50005      7.69505        -0.013306     -0.002000      0.008378
      0.83006      5.57407      6.66950        -0.004369     -0.002422     -0.008416
      0.78742      1.15765      2.91192        -0.002832     -0.000133     -0.007347
      0.90007     -1.84128      9.81189         0.003677      0.005389     -0.001150
      0.88173      1.45674      6.87201        -0.002616     -0.008953      0.009704
      1.46141     -4.94290      9.80601         0.011618     -0.000341      0.000028
      1.91263     -1.18732      7.46447        -0.004217     -0.004800     -0.002231
      1.76721     -0.37354      4.86379        -0.009085     -0.017785     -0.002865
     -2.10565      1.07775     12.20695        -0.018807      0.002277     -0.005570
     -5.87448     -1.31104      7.24592        -0.012562     -0.000021      0.004832
     -1.76604      5.90671      7.25145         0.000635     -0.001400      0.000155
      3.37261      1.18133      3.36802        -0.008700     -0.004220      0.030334
      3.67214      0.90366      6.62391        -0.005536     -0.004480     -0.025860
      4.52387      3.40723      6.96187        -0.013942     -0.001049     -0.009710
     -4.63249     -1.81111      8.16819        -0.016984     -0.001524     -0.000940
     -1.89327     -0.23921      8.19786        -0.016496      0.002989     -0.003803
     -1.88660     -0.29875     11.36020        -0.017535      0.006151     -0.009291
     -0.68842      5.05006      6.40178        -0.007773     -0.006251     -0.003124
     -0.58439      1.94246      6.49222         0.002289     -0.008544     -0.003564
     -0.55012      1.96879      3.32347        -0.005809      0.000773     -0.010028
      0.72006     -1.93118      8.20290        -0.010414      0.000030      0.000297
      0.75062     -1.92782     11.41684        -0.014884      0.001555     -0.005411
      0.85463     -5.00496      8.30757        -0.016857     -0.002576      0.013348
      2.03844      0.25736      3.40122        -0.016439     -0.009466      0.002522
      4.90670      1.88104      6.47041        -0.008924     -0.001924     -0.008598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80723562 eV

  ML energy  without entropy=     -320.80723562  ML energy(sigma->0) =     -320.80723562

      MLFF:  cpu time      0.0101: real time      0.0204
     LOOP+:  cpu time      0.0101: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.65214831 E(eV): -.32080724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1433  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19789   -14.09641   -14.56808     0.28085    -1.00557    -0.59423
  in kB     -28.27266   -28.07059   -29.00983     0.55926    -2.00242    -1.18331
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.272     -28.070     -29.010       0.559      -2.002      -1.183
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08917      0.25086      6.50825        -0.009278     -0.012573     -0.008870
      0.46645     -3.97028      4.79430         0.062533      0.027773      0.012217
      1.58883     -3.15688      4.73114         0.112780     -0.042930      0.026826
      1.37074     -2.02428      4.77782         0.038161     -0.006917      0.006510
     -1.87401      3.48900      8.66624         0.025445     -0.014848      0.006288
      2.21779     -3.38557      5.60809         0.023380     -0.022321      0.006822
     -5.05276     -1.69399      9.73712        -0.009288     -0.010000      0.000004
     -4.23837     -3.35194      7.83752        -0.009587      0.000380     -0.008202
     -3.36301     -0.84421      7.87387        -0.010161      0.001138      0.003155
     -1.78880      0.14831      9.78936        -0.010364      0.011345     -0.003661
     -1.77626      1.36903      2.45826        -0.014725     -0.000245      0.010413
     -1.74523      1.14497      7.35095        -0.006232     -0.003760     -0.010839
     -0.92026      1.81256      4.90044         0.013181      0.001043     -0.002521
     -0.81670      3.51653      6.93482         0.005891     -0.004393      0.000676
     -0.75588     -1.32540      7.79396        -0.007406      0.000572      0.007484
     -0.53726     -1.03263     11.87667        -0.008353      0.004600     -0.008173
     -0.45115     -4.65209      4.77813         0.013559      0.130074      0.000253
      0.69300     -3.50006      7.69509        -0.013296     -0.001987      0.008366
      0.83004      5.57406      6.66946        -0.004379     -0.002379     -0.008426
      0.78741      1.15765      2.91188        -0.002851     -0.000225     -0.007255
      0.90008     -1.84125      9.81188         0.003650      0.005391     -0.001142
      0.88172      1.45669      6.87206        -0.002640     -0.009003      0.009639
      1.46147     -4.94290      9.80601         0.011533     -0.000361      0.000016
      1.91261     -1.18734      7.46446        -0.004215     -0.004820     -0.002228
      1.76716     -0.37363      4.86377        -0.008906     -0.017733     -0.002826
     -2.10575      1.07776     12.20692        -0.018740      0.002293     -0.005568
     -5.87454     -1.31104      7.24595        -0.012548     -0.000036      0.004823
     -1.76603      5.90671      7.25145         0.000616     -0.001450      0.000153
      3.37257      1.18131      3.36817        -0.008678     -0.004214      0.030129
      3.67211      0.90364      6.62378        -0.005500     -0.004475     -0.025706
      4.52379      3.40723      6.96182        -0.013929     -0.001044     -0.009699
     -4.63254     -1.81112      8.16819        -0.016960     -0.001569     -0.000962
     -1.89332     -0.23921      8.19785        -0.016493      0.002988     -0.003810
     -1.88665     -0.29873     11.36018        -0.017514      0.006177     -0.009304
     -0.68844      5.05004      6.40177        -0.007756     -0.006272     -0.003157
     -0.58438      1.94244      6.49221         0.002251     -0.008552     -0.003567
     -0.55013      1.96880      3.32344        -0.005791      0.000735     -0.009994
      0.72003     -1.93118      8.20290        -0.010428      0.000037      0.000317
      0.75058     -1.92781     11.41682        -0.014892      0.001562     -0.005392
      0.85458     -5.00497      8.30761        -0.016832     -0.002571      0.013268
      2.03839      0.25733      3.40123        -0.016330     -0.009517      0.002516
      4.90667      1.88103      6.47039        -0.008907     -0.001911     -0.008571
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80759363 eV

  ML energy  without entropy=     -320.80759363  ML energy(sigma->0) =     -320.80759363

      MLFF:  cpu time      0.0109: real time      0.0120
     LOOP+:  cpu time      0.0109: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.65419336 E(eV): -.32080759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1434  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19921   -14.09864   -14.56606     0.28140    -1.00423    -0.59468
  in kB     -28.27530   -28.07503   -29.00581     0.56037    -1.99976    -1.18420
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.275     -28.075     -29.006       0.560      -2.000      -1.184
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08914      0.25082      6.50822        -0.009188     -0.012564     -0.008800
      0.46688     -3.97010      4.79439         0.062476      0.027735      0.012237
      1.58960     -3.15717      4.73132         0.112413     -0.042591      0.026892
      1.37178     -2.02446      4.77800         0.037982     -0.006863      0.006535
     -1.87332      3.48859      8.66641         0.025377     -0.014699      0.006304
      2.21843     -3.38618      5.60828         0.023305     -0.022173      0.006838
     -5.05281     -1.69404      9.73712        -0.009295     -0.010014     -0.000013
     -4.23842     -3.35194      7.83748        -0.009544      0.000356     -0.008207
     -3.36306     -0.84420      7.87389        -0.010153      0.001120      0.003149
     -1.78885      0.14836      9.78934        -0.010347      0.011339     -0.003669
     -1.77634      1.36903      2.45832        -0.014666     -0.000232      0.010347
     -1.74526      1.14495      7.35089        -0.006248     -0.003755     -0.010829
     -0.92019      1.81257      4.90043         0.013098      0.001049     -0.002520
     -0.81667      3.51650      6.93482         0.005926     -0.004395      0.000666
     -0.75592     -1.32540      7.79400        -0.007406      0.000573      0.007465
     -0.53730     -1.03260     11.87662        -0.008357      0.004597     -0.008161
     -0.45108     -4.65143      4.77813         0.013831      0.129667      0.000220
      0.69293     -3.50007      7.69513        -0.013286     -0.001974      0.008353
      0.83002      5.57405      6.66942        -0.004390     -0.002337     -0.008436
      0.78739      1.15765      2.91184        -0.002870     -0.000316     -0.007164
      0.90010     -1.84122      9.81188         0.003624      0.005394     -0.001133
      0.88170      1.45665      6.87211        -0.002664     -0.009052      0.009575
      1.46153     -4.94290      9.80601         0.011447     -0.000382      0.000004
      1.91258     -1.18737      7.46445        -0.004213     -0.004840     -0.002225
      1.76712     -0.37372      4.86376        -0.008728     -0.017681     -0.002788
     -2.10584      1.07777     12.20689        -0.018673      0.002309     -0.005565
     -5.87461     -1.31104      7.24597        -0.012535     -0.000052      0.004813
     -1.76603      5.90670      7.25145         0.000597     -0.001499      0.000151
      3.37253      1.18129      3.36833        -0.008655     -0.004209      0.029924
      3.67208      0.90362      6.62365        -0.005464     -0.004471     -0.025552
      4.52372      3.40722      6.96177        -0.013916     -0.001038     -0.009688
     -4.63259     -1.81112      8.16818        -0.016935     -0.001614     -0.000984
     -1.89336     -0.23920      8.19784        -0.016490      0.002988     -0.003817
     -1.88670     -0.29871     11.36015        -0.017492      0.006202     -0.009318
     -0.68846      5.05002      6.40176        -0.007740     -0.006294     -0.003190
     -0.58438      1.94241      6.49220         0.002213     -0.008560     -0.003570
     -0.55015      1.96880      3.32341        -0.005774      0.000698     -0.009960
      0.72000     -1.93118      8.20291        -0.010441      0.000043      0.000337
      0.75053     -1.92781     11.41681        -0.014899      0.001568     -0.005374
      0.85453     -5.00498      8.30765        -0.016807     -0.002567      0.013187
      2.03834      0.25730      3.40124        -0.016222     -0.009568      0.002509
      4.90665      1.88103      6.47036        -0.008891     -0.001898     -0.008543
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80795028 eV

  ML energy  without entropy=     -320.80795028  ML energy(sigma->0) =     -320.80795028

      MLFF:  cpu time      0.0102: real time      0.0194
     LOOP+:  cpu time      0.0102: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.65623630 E(eV): -.32080795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1435  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20053   -14.10086   -14.56403     0.28197    -1.00290    -0.59513
  in kB     -28.27793   -28.07945   -29.00177     0.56149    -1.99710    -1.18509
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.278     -28.079     -29.002       0.561      -1.997      -1.185
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08911      0.25078      6.50820        -0.009099     -0.012555     -0.008730
      0.46730     -3.96991      4.79447         0.062419      0.027698      0.012257
      1.59037     -3.15746      4.73150         0.112047     -0.042254      0.026957
      1.37282     -2.02465      4.77817         0.037804     -0.006809      0.006558
     -1.87263      3.48819      8.66658         0.025309     -0.014551      0.006319
      2.21906     -3.38678      5.60846         0.023231     -0.022026      0.006855
     -5.05286     -1.69409      9.73712        -0.009302     -0.010028     -0.000031
     -4.23847     -3.35193      7.83744        -0.009502      0.000331     -0.008211
     -3.36311     -0.84419      7.87390        -0.010145      0.001103      0.003143
     -1.78891      0.14842      9.78932        -0.010331      0.011333     -0.003677
     -1.77641      1.36902      2.45837        -0.014607     -0.000220      0.010281
     -1.74529      1.14493      7.35084        -0.006263     -0.003750     -0.010820
     -0.92013      1.81257      4.90042         0.013015      0.001054     -0.002520
     -0.81664      3.51648      6.93483         0.005960     -0.004397      0.000656
     -0.75595     -1.32540      7.79403        -0.007406      0.000574      0.007447
     -0.53734     -1.03258     11.87658        -0.008360      0.004593     -0.008149
     -0.45101     -4.65077      4.77813         0.014101      0.129259      0.000189
      0.69287     -3.50008      7.69518        -0.013275     -0.001960      0.008341
      0.82999      5.57404      6.66938        -0.004401     -0.002295     -0.008446
      0.78738      1.15765      2.91180        -0.002888     -0.000407     -0.007073
      0.90012     -1.84120      9.81187         0.003597      0.005397     -0.001125
      0.88169      1.45660      6.87216        -0.002687     -0.009100      0.009510
      1.46159     -4.94290      9.80601         0.011362     -0.000403     -0.000007
      1.91256     -1.18739      7.46444        -0.004211     -0.004860     -0.002222
      1.76707     -0.37381      4.86374        -0.008553     -0.017627     -0.002751
     -2.10594      1.07779     12.20687        -0.018605      0.002325     -0.005563
     -5.87467     -1.31104      7.24600        -0.012521     -0.000068      0.004803
     -1.76603      5.90669      7.25145         0.000579     -0.001548      0.000150
      3.37248      1.18127      3.36848        -0.008632     -0.004204      0.029719
      3.67205      0.90359      6.62352        -0.005429     -0.004466     -0.025398
      4.52365      3.40722      6.96172        -0.013902     -0.001033     -0.009677
     -4.63264     -1.81113      8.16818        -0.016911     -0.001659     -0.001006
     -1.89341     -0.23919      8.19782        -0.016486      0.002987     -0.003824
     -1.88675     -0.29870     11.36012        -0.017471      0.006227     -0.009331
     -0.68848      5.05001      6.40175        -0.007723     -0.006315     -0.003223
     -0.58437      1.94239      6.49219         0.002175     -0.008568     -0.003572
     -0.55017      1.96880      3.32338        -0.005757      0.000660     -0.009925
      0.71997     -1.93117      8.20291        -0.010455      0.000050      0.000357
      0.75049     -1.92780     11.41679        -0.014906      0.001575     -0.005355
      0.85448     -5.00499      8.30769        -0.016781     -0.002562      0.013107
      2.03830      0.25728      3.40125        -0.016115     -0.009617      0.002502
      4.90662      1.88102      6.47034        -0.008874     -0.001885     -0.008515
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80830556 eV

  ML energy  without entropy=     -320.80830556  ML energy(sigma->0) =     -320.80830556

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.65827711 E(eV): -.32080831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1436  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20185   -14.10307   -14.56199     0.28255    -1.00156    -0.59557
  in kB     -28.28054   -28.08385   -28.99771     0.56264    -1.99444    -1.18598
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.280     -28.084     -28.998       0.563      -1.994      -1.186
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08908      0.25074      6.50817        -0.009011     -0.012546     -0.008660
      0.46773     -3.96972      4.79455         0.062361      0.027661      0.012277
      1.59113     -3.15775      4.73168         0.111681     -0.041918      0.027021
      1.37385     -2.02484      4.77835         0.037627     -0.006756      0.006581
     -1.87194      3.48779      8.66675         0.025242     -0.014404      0.006335
      2.21970     -3.38739      5.60865         0.023156     -0.021879      0.006872
     -5.05290     -1.69414      9.73712        -0.009309     -0.010042     -0.000048
     -4.23852     -3.35193      7.83740        -0.009459      0.000307     -0.008215
     -3.36317     -0.84419      7.87392        -0.010137      0.001085      0.003137
     -1.78896      0.14848      9.78930        -0.010314      0.011327     -0.003685
     -1.77649      1.36902      2.45842        -0.014548     -0.000207      0.010215
     -1.74532      1.14491      7.35078        -0.006278     -0.003745     -0.010810
     -0.92006      1.81258      4.90040         0.012932      0.001060     -0.002520
     -0.81661      3.51646      6.93483         0.005994     -0.004399      0.000647
     -0.75599     -1.32540      7.79407        -0.007406      0.000575      0.007428
     -0.53739     -1.03256     11.87654        -0.008363      0.004590     -0.008137
     -0.45094     -4.65010      4.77813         0.014370      0.128851      0.000157
      0.69280     -3.50009      7.69522        -0.013265     -0.001947      0.008328
      0.82997      5.57402      6.66933        -0.004412     -0.002252     -0.008455
      0.78736      1.15764      2.91177        -0.002907     -0.000497     -0.006983
      0.90014     -1.84117      9.81187         0.003571      0.005400     -0.001117
      0.88168      1.45656      6.87221        -0.002711     -0.009148      0.009447
      1.46165     -4.94290      9.80601         0.011276     -0.000424     -0.000019
      1.91254     -1.18741      7.46443        -0.004209     -0.004880     -0.002219
      1.76703     -0.37390      4.86373        -0.008379     -0.017574     -0.002713
     -2.10603      1.07780     12.20684        -0.018538      0.002341     -0.005560
     -5.87473     -1.31104      7.24602        -0.012506     -0.000084      0.004794
     -1.76602      5.90668      7.25145         0.000560     -0.001597      0.000148
      3.37244      1.18125      3.36863        -0.008609     -0.004199      0.029514
      3.67203      0.90357      6.62339        -0.005393     -0.004461     -0.025244
      4.52358      3.40721      6.96167        -0.013888     -0.001027     -0.009665
     -4.63269     -1.81113      8.16818        -0.016886     -0.001704     -0.001028
     -1.89346     -0.23918      8.19781        -0.016483      0.002986     -0.003832
     -1.88680     -0.29868     11.36010        -0.017449      0.006251     -0.009344
     -0.68851      5.04999      6.40174        -0.007707     -0.006336     -0.003255
     -0.58436      1.94236      6.49218         0.002137     -0.008575     -0.003575
     -0.55018      1.96880      3.32335        -0.005740      0.000623     -0.009891
      0.71994     -1.93117      8.20291        -0.010468      0.000056      0.000377
      0.75045     -1.92780     11.41677        -0.014913      0.001582     -0.005337
      0.85443     -5.00499      8.30773        -0.016756     -0.002558      0.013026
      2.03825      0.25725      3.40125        -0.016008     -0.009666      0.002494
      4.90660      1.88102      6.47031        -0.008858     -0.001872     -0.008487
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80865948 eV

  ML energy  without entropy=     -320.80865948  ML energy(sigma->0) =     -320.80865948

      MLFF:  cpu time      0.0101: real time      0.0231
     LOOP+:  cpu time      0.0101: real time      0.0231

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.66031582 E(eV): -.32080866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1437  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20314   -14.10526   -14.55993     0.28312    -1.00022    -0.59603
  in kB     -28.28313   -28.08821   -28.99360     0.56379    -1.99177    -1.18689
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.283     -28.088     -28.994       0.564      -1.992      -1.187
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08905      0.25071      6.50814        -0.008924     -0.012536     -0.008589
      0.46815     -3.96953      4.79464         0.062303      0.027624      0.012297
      1.59190     -3.15804      4.73187         0.111317     -0.041583      0.027083
      1.37489     -2.02503      4.77853         0.037451     -0.006702      0.006604
     -1.87125      3.48739      8.66693         0.025177     -0.014261      0.006347
      2.22034     -3.38799      5.60884         0.023081     -0.021732      0.006888
     -5.05295     -1.69419      9.73712        -0.009316     -0.010056     -0.000065
     -4.23857     -3.35193      7.83736        -0.009416      0.000283     -0.008219
     -3.36322     -0.84418      7.87394        -0.010129      0.001068      0.003131
     -1.78901      0.14854      9.78928        -0.010299      0.011322     -0.003690
     -1.77656      1.36902      2.45847        -0.014489     -0.000195      0.010150
     -1.74535      1.14489      7.35073        -0.006293     -0.003739     -0.010800
     -0.91999      1.81258      4.90039         0.012849      0.001066     -0.002519
     -0.81658      3.51644      6.93483         0.006028     -0.004400      0.000638
     -0.75603     -1.32539      7.79411        -0.007406      0.000576      0.007409
     -0.53743     -1.03253     11.87650        -0.008366      0.004586     -0.008125
     -0.45087     -4.64944      4.77814         0.014638      0.128442      0.000126
      0.69273     -3.50010      7.69526        -0.013254     -0.001934      0.008315
      0.82995      5.57401      6.66929        -0.004422     -0.002210     -0.008465
      0.78735      1.15764      2.91173        -0.002925     -0.000586     -0.006893
      0.90016     -1.84114      9.81186         0.003544      0.005402     -0.001109
      0.88166      1.45651      6.87225        -0.002735     -0.009195      0.009383
      1.46171     -4.94291      9.80601         0.011190     -0.000445     -0.000030
      1.91252     -1.18744      7.46441        -0.004207     -0.004899     -0.002216
      1.76698     -0.37399      4.86371        -0.008206     -0.017519     -0.002676
     -2.10613      1.07781     12.20681        -0.018470      0.002357     -0.005557
     -5.87480     -1.31105      7.24605        -0.012492     -0.000100      0.004784
     -1.76602      5.90668      7.25145         0.000542     -0.001646      0.000147
      3.37239      1.18123      3.36879        -0.008586     -0.004194      0.029310
      3.67200      0.90355      6.62326        -0.005358     -0.004457     -0.025090
      4.52351      3.40721      6.96162        -0.013874     -0.001022     -0.009654
     -4.63274     -1.81114      8.16817        -0.016861     -0.001749     -0.001049
     -1.89351     -0.23917      8.19780        -0.016479      0.002985     -0.003838
     -1.88685     -0.29866     11.36007        -0.017426      0.006276     -0.009357
     -0.68853      5.04997      6.40173        -0.007690     -0.006357     -0.003287
     -0.58436      1.94234      6.49217         0.002099     -0.008582     -0.003577
     -0.55020      1.96880      3.32332        -0.005723      0.000586     -0.009857
      0.71991     -1.93117      8.20291        -0.010481      0.000063      0.000397
      0.75040     -1.92780     11.41676        -0.014919      0.001589     -0.005319
      0.85439     -5.00500      8.30777        -0.016730     -0.002553      0.012945
      2.03820      0.25722      3.40126        -0.015901     -0.009715      0.002486
      4.90657      1.88101      6.47029        -0.008842     -0.001859     -0.008459
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80901205 eV

  ML energy  without entropy=     -320.80901205  ML energy(sigma->0) =     -320.80901205

      MLFF:  cpu time      0.0108: real time      0.0131
     LOOP+:  cpu time      0.0108: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.66235244 E(eV): -.32080901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1438  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20444   -14.10744   -14.55787     0.28372    -0.99889    -0.59647
  in kB     -28.28572   -28.09256   -28.98950     0.56498    -1.98912    -1.18778
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.286     -28.092     -28.989       0.565      -1.989      -1.188
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08903      0.25067      6.50812        -0.008837     -0.012526     -0.008517
      0.46858     -3.96934      4.79472         0.062243      0.027587      0.012316
      1.59266     -3.15833      4.73205         0.110953     -0.041249      0.027144
      1.37592     -2.02521      4.77871         0.037276     -0.006649      0.006625
     -1.87055      3.48699      8.66710         0.025109     -0.014116      0.006363
      2.22097     -3.38859      5.60903         0.023006     -0.021586      0.006905
     -5.05300     -1.69424      9.73712        -0.009323     -0.010070     -0.000082
     -4.23862     -3.35193      7.83731        -0.009373      0.000258     -0.008222
     -3.36327     -0.84418      7.87395        -0.010120      0.001050      0.003125
     -1.78907      0.14860      9.78927        -0.010281      0.011316     -0.003698
     -1.77664      1.36902      2.45853        -0.014429     -0.000182      0.010084
     -1.74539      1.14487      7.35067        -0.006309     -0.003734     -0.010789
     -0.91992      1.81259      4.90038         0.012767      0.001072     -0.002519
     -0.81655      3.51641      6.93484         0.006061     -0.004402      0.000630
     -0.75607     -1.32539      7.79415        -0.007406      0.000578      0.007390
     -0.53747     -1.03251     11.87646        -0.008369      0.004583     -0.008113
     -0.45080     -4.64878      4.77814         0.014905      0.128032      0.000096
      0.69266     -3.50011      7.69531        -0.013243     -0.001921      0.008302
      0.82993      5.57400      6.66925        -0.004433     -0.002168     -0.008474
      0.78733      1.15764      2.91170        -0.002944     -0.000674     -0.006805
      0.90018     -1.84111      9.81185         0.003517      0.005405     -0.001101
      0.88165      1.45646      6.87230        -0.002758     -0.009242      0.009320
      1.46177     -4.94291      9.80601         0.011104     -0.000466     -0.000042
      1.91250     -1.18746      7.46440        -0.004205     -0.004919     -0.002213
      1.76694     -0.37408      4.86370        -0.008035     -0.017464     -0.002639
     -2.10622      1.07782     12.20678        -0.018401      0.002373     -0.005554
     -5.87486     -1.31105      7.24607        -0.012477     -0.000116      0.004774
     -1.76602      5.90667      7.25145         0.000523     -0.001695      0.000145
      3.37235      1.18120      3.36894        -0.008563     -0.004189      0.029106
      3.67197      0.90352      6.62313        -0.005323     -0.004452     -0.024936
      4.52344      3.40720      6.96157        -0.013860     -0.001017     -0.009642
     -4.63279     -1.81114      8.16817        -0.016836     -0.001794     -0.001070
     -1.89356     -0.23916      8.19779        -0.016475      0.002985     -0.003845
     -1.88690     -0.29864     11.36004        -0.017404      0.006301     -0.009370
     -0.68855      5.04995      6.40173        -0.007674     -0.006378     -0.003318
     -0.58435      1.94231      6.49216         0.002060     -0.008589     -0.003579
     -0.55022      1.96881      3.32329        -0.005705      0.000549     -0.009823
      0.71987     -1.93117      8.20291        -0.010494      0.000069      0.000416
      0.75036     -1.92779     11.41674        -0.014926      0.001595     -0.005300
      0.85434     -5.00501      8.30781        -0.016703     -0.002548      0.012864
      2.03815      0.25719      3.40127        -0.015795     -0.009762      0.002478
      4.90654      1.88101      6.47027        -0.008826     -0.001847     -0.008431
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80936326 eV

  ML energy  without entropy=     -320.80936326  ML energy(sigma->0) =     -320.80936326

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.66438697 E(eV): -.32080936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1439  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20574   -14.10962   -14.55581     0.28433    -0.99756    -0.59692
  in kB     -28.28829   -28.09688   -28.98540     0.56619    -1.98648    -1.18866
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.288     -28.097     -28.985       0.566      -1.986      -1.189
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08900      0.25063      6.50809        -0.008750     -0.012515     -0.008446
      0.46901     -3.96915      4.79481         0.062183      0.027550      0.012334
      1.59343     -3.15862      4.73224         0.110591     -0.040917      0.027203
      1.37695     -2.02540      4.77889         0.037102     -0.006595      0.006646
     -1.86986      3.48660      8.66727         0.025042     -0.013973      0.006379
      2.22161     -3.38919      5.60921         0.022932     -0.021440      0.006921
     -5.05305     -1.69429      9.73712        -0.009329     -0.010084     -0.000099
     -4.23866     -3.35193      7.83727        -0.009330      0.000234     -0.008225
     -3.36332     -0.84417      7.87397        -0.010112      0.001033      0.003119
     -1.78912      0.14865      9.78925        -0.010264      0.011309     -0.003706
     -1.77671      1.36902      2.45858        -0.014370     -0.000170      0.010018
     -1.74542      1.14485      7.35062        -0.006324     -0.003729     -0.010779
     -0.91986      1.81259      4.90037         0.012684      0.001078     -0.002518
     -0.81652      3.51639      6.93484         0.006093     -0.004403      0.000622
     -0.75611     -1.32539      7.79419        -0.007405      0.000579      0.007370
     -0.53751     -1.03249     11.87642        -0.008372      0.004579     -0.008100
     -0.45072     -4.64812      4.77814         0.015170      0.127622      0.000066
      0.69259     -3.50012      7.69535        -0.013232     -0.001907      0.008289
      0.82990      5.57399      6.66920        -0.004443     -0.002126     -0.008483
      0.78732      1.15764      2.91166        -0.002962     -0.000762     -0.006717
      0.90020     -1.84109      9.81185         0.003490      0.005408     -0.001093
      0.88163      1.45642      6.87235        -0.002782     -0.009288      0.009258
      1.46182     -4.94291      9.80601         0.011018     -0.000488     -0.000053
      1.91248     -1.18749      7.46439        -0.004202     -0.004938     -0.002210
      1.76690     -0.37417      4.86369        -0.007866     -0.017409     -0.002602
     -2.10632      1.07783     12.20675        -0.018333      0.002389     -0.005551
     -5.87493     -1.31105      7.24610        -0.012462     -0.000132      0.004764
     -1.76601      5.90666      7.25145         0.000505     -0.001743      0.000144
      3.37230      1.18118      3.36909        -0.008539     -0.004184      0.028902
      3.67194      0.90350      6.62300        -0.005288     -0.004447     -0.024781
      4.52337      3.40720      6.96152        -0.013846     -0.001011     -0.009630
     -4.63284     -1.81115      8.16817        -0.016810     -0.001838     -0.001091
     -1.89361     -0.23915      8.19778        -0.016471      0.002984     -0.003852
     -1.88696     -0.29862     11.36001        -0.017381      0.006325     -0.009382
     -0.68857      5.04993      6.40172        -0.007658     -0.006399     -0.003349
     -0.58434      1.94229      6.49215         0.002022     -0.008595     -0.003581
     -0.55023      1.96881      3.32327        -0.005688      0.000513     -0.009788
      0.71984     -1.93117      8.20291        -0.010507      0.000076      0.000435
      0.75032     -1.92779     11.41673        -0.014932      0.001602     -0.005282
      0.85429     -5.00502      8.30784        -0.016677     -0.002544      0.012784
      2.03811      0.25716      3.40127        -0.015689     -0.009808      0.002469
      4.90652      1.88100      6.47024        -0.008810     -0.001834     -0.008402
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.80971313 eV

  ML energy  without entropy=     -320.80971313  ML energy(sigma->0) =     -320.80971313

      MLFF:  cpu time      0.0100: real time      0.0176
     LOOP+:  cpu time      0.0100: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.66641942 E(eV): -.32080971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1440  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20702   -14.11178   -14.55374     0.28494    -0.99624    -0.59736
  in kB     -28.29085   -28.10119   -28.98127     0.56742    -1.98383    -1.18955
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.291     -28.101     -28.981       0.567      -1.984      -1.190
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08897      0.25059      6.50806        -0.008665     -0.012504     -0.008374
      0.46943     -3.96896      4.79489         0.062123      0.027513      0.012352
      1.59419     -3.15890      4.73243         0.110229     -0.040585      0.027261
      1.37798     -2.02558      4.77907         0.036929     -0.006541      0.006666
     -1.86917      3.48621      8.66745         0.024975     -0.013831      0.006395
      2.22224     -3.38979      5.60940         0.022857     -0.021294      0.006938
     -5.05310     -1.69435      9.73712        -0.009335     -0.010098     -0.000116
     -4.23871     -3.35193      7.83723        -0.009286      0.000210     -0.008228
     -3.36337     -0.84417      7.87398        -0.010103      0.001015      0.003113
     -1.78917      0.14871      9.78923        -0.010246      0.011302     -0.003714
     -1.77679      1.36902      2.45863        -0.014310     -0.000158      0.009952
     -1.74545      1.14484      7.35056        -0.006339     -0.003723     -0.010768
     -0.91979      1.81260      4.90035         0.012601      0.001084     -0.002518
     -0.81649      3.51637      6.93484         0.006126     -0.004405      0.000614
     -0.75614     -1.32538      7.79422        -0.007405      0.000580      0.007351
     -0.53756     -1.03246     11.87637        -0.008374      0.004575     -0.008088
     -0.45065     -4.64745      4.77814         0.015435      0.127211      0.000036
      0.69253     -3.50013      7.69539        -0.013220     -0.001894      0.008276
      0.82988      5.57398      6.66916        -0.004454     -0.002084     -0.008492
      0.78730      1.15763      2.91162        -0.002980     -0.000849     -0.006629
      0.90021     -1.84106      9.81184         0.003464      0.005411     -0.001085
      0.88162      1.45637      6.87240        -0.002805     -0.009333      0.009195
      1.46188     -4.94291      9.80601         0.010932     -0.000509     -0.000064
      1.91245     -1.18752      7.46438        -0.004200     -0.004957     -0.002207
      1.76685     -0.37426      4.86367        -0.007698     -0.017353     -0.002566
     -2.10641      1.07785     12.20672        -0.018264      0.002405     -0.005548
     -5.87499     -1.31105      7.24612        -0.012447     -0.000148      0.004754
     -1.76601      5.90665      7.25145         0.000486     -0.001791      0.000143
      3.37226      1.18116      3.36924        -0.008516     -0.004179      0.028698
      3.67191      0.90348      6.62287        -0.005253     -0.004443     -0.024627
      4.52330      3.40719      6.96147        -0.013831     -0.001006     -0.009619
     -4.63289     -1.81115      8.16816        -0.016784     -0.001883     -0.001112
     -1.89365     -0.23914      8.19777        -0.016466      0.002983     -0.003859
     -1.88701     -0.29860     11.35999        -0.017357      0.006349     -0.009395
     -0.68860      5.04991      6.40171        -0.007642     -0.006419     -0.003380
     -0.58434      1.94226      6.49214         0.001983     -0.008602     -0.003583
     -0.55025      1.96881      3.32324        -0.005671      0.000476     -0.009754
      0.71981     -1.93117      8.20291        -0.010520      0.000082      0.000454
      0.75027     -1.92778     11.41671        -0.014937      0.001608     -0.005263
      0.85424     -5.00502      8.30788        -0.016650     -0.002539      0.012703
      2.03806      0.25714      3.40128        -0.015584     -0.009854      0.002460
      4.90649      1.88099      6.47022        -0.008794     -0.001822     -0.008373
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81006167 eV

  ML energy  without entropy=     -320.81006167  ML energy(sigma->0) =     -320.81006167

      MLFF:  cpu time      0.0103: real time      0.0144
     LOOP+:  cpu time      0.0103: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.66844980 E(eV): -.32081006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1441  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20830   -14.11393   -14.55165     0.28557    -0.99491    -0.59781
  in kB     -28.29339   -28.10547   -28.97712     0.56866    -1.98119    -1.19043
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.293     -28.105     -28.977       0.569      -1.981      -1.190
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08894      0.25055      6.50804        -0.008580     -0.012492     -0.008302
      0.46986     -3.96877      4.79497         0.062061      0.027476      0.012370
      1.59495     -3.15918      4.73261         0.109867     -0.040255      0.027319
      1.37901     -2.02576      4.77926         0.036757     -0.006488      0.006686
     -1.86848      3.48582      8.66763         0.024908     -0.013691      0.006411
      2.22287     -3.39038      5.60960         0.022781     -0.021149      0.006954
     -5.05314     -1.69440      9.73712        -0.009341     -0.010112     -0.000133
     -4.23876     -3.35192      7.83719        -0.009243      0.000186     -0.008230
     -3.36343     -0.84416      7.87400        -0.010094      0.000997      0.003106
     -1.78923      0.14877      9.78921        -0.010228      0.011295     -0.003722
     -1.77686      1.36902      2.45868        -0.014251     -0.000145      0.009887
     -1.74548      1.14482      7.35050        -0.006354     -0.003717     -0.010757
     -0.91973      1.81261      4.90034         0.012518      0.001089     -0.002517
     -0.81646      3.51635      6.93485         0.006158     -0.004406      0.000607
     -0.75618     -1.32538      7.79426        -0.007404      0.000582      0.007331
     -0.53760     -1.03244     11.87633        -0.008377      0.004571     -0.008075
     -0.45057     -4.64679      4.77814         0.015698      0.126800      0.000007
      0.69246     -3.50014      7.69543        -0.013209     -0.001881      0.008263
      0.82986      5.57397      6.66912        -0.004464     -0.002041     -0.008501
      0.78729      1.15763      2.91159        -0.002998     -0.000936     -0.006543
      0.90023     -1.84103      9.81184         0.003437      0.005413     -0.001078
      0.88161      1.45632      6.87245        -0.002828     -0.009378      0.009133
      1.46194     -4.94292      9.80601         0.010846     -0.000531     -0.000075
      1.91243     -1.18754      7.46437        -0.004198     -0.004976     -0.002204
      1.76681     -0.37435      4.86366        -0.007532     -0.017297     -0.002529
     -2.10651      1.07786     12.20669        -0.018195      0.002421     -0.005545
     -5.87506     -1.31105      7.24614        -0.012432     -0.000164      0.004743
     -1.76601      5.90664      7.25145         0.000468     -0.001839      0.000142
      3.37222      1.18114      3.36939        -0.008492     -0.004175      0.028495
      3.67189      0.90346      6.62274        -0.005218     -0.004438     -0.024472
      4.52322      3.40719      6.96142        -0.013817     -0.001000     -0.009606
     -4.63294     -1.81116      8.16816        -0.016758     -0.001928     -0.001133
     -1.89370     -0.23914      8.19776        -0.016462      0.002983     -0.003865
     -1.88706     -0.29859     11.35996        -0.017334      0.006373     -0.009407
     -0.68862      5.04989      6.40170        -0.007626     -0.006440     -0.003410
     -0.58433      1.94224      6.49213         0.001945     -0.008608     -0.003584
     -0.55027      1.96881      3.32321        -0.005654      0.000440     -0.009720
      0.71978     -1.93117      8.20291        -0.010533      0.000089      0.000473
      0.75023     -1.92778     11.41670        -0.014943      0.001614     -0.005245
      0.85419     -5.00503      8.30792        -0.016623     -0.002535      0.012622
      2.03801      0.25711      3.40129        -0.015480     -0.009899      0.002450
      4.90647      1.88099      6.47019        -0.008778     -0.001809     -0.008344
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81040886 eV

  ML energy  without entropy=     -320.81040886  ML energy(sigma->0) =     -320.81040886

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.67047813 E(eV): -.32081041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1442  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20956   -14.11605   -14.54956     0.28619    -0.99360    -0.59824
  in kB     -28.29590   -28.10969   -28.97295     0.56990    -1.97857    -1.19129
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.296     -28.110     -28.973       0.570      -1.979      -1.191
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08892      0.25051      6.50801        -0.008495     -0.012480     -0.008230
      0.47029     -3.96858      4.79506         0.061999      0.027440      0.012387
      1.59572     -3.15947      4.73280         0.109506     -0.039926      0.027376
      1.38003     -2.02595      4.77944         0.036586     -0.006434      0.006705
     -1.86778      3.48543      8.66780         0.024845     -0.013554      0.006427
      2.22351     -3.39097      5.60979         0.022706     -0.021005      0.006970
     -5.05319     -1.69445      9.73711        -0.009347     -0.010126     -0.000149
     -4.23881     -3.35192      7.83714        -0.009199      0.000162     -0.008232
     -3.36348     -0.84415      7.87402        -0.010085      0.000980      0.003100
     -1.78928      0.14883      9.78919        -0.010210      0.011287     -0.003729
     -1.77694      1.36902      2.45874        -0.014191     -0.000133      0.009821
     -1.74552      1.14480      7.35045        -0.006368     -0.003711     -0.010746
     -0.91966      1.81261      4.90033         0.012436      0.001095     -0.002516
     -0.81642      3.51632      6.93485         0.006190     -0.004407      0.000599
     -0.75622     -1.32538      7.79430        -0.007403      0.000584      0.007311
     -0.53764     -1.03241     11.87629        -0.008379      0.004567     -0.008062
     -0.45049     -4.64613      4.77814         0.015960      0.126388     -0.000022
      0.69239     -3.50015      7.69548        -0.013198     -0.001868      0.008249
      0.82983      5.57396      6.66907        -0.004475     -0.001999     -0.008510
      0.78727      1.15763      2.91155        -0.003016     -0.001021     -0.006457
      0.90025     -1.84100      9.81183         0.003410      0.005416     -0.001070
      0.88159      1.45627      6.87250        -0.002852     -0.009422      0.009072
      1.46200     -4.94292      9.80601         0.010757     -0.000550     -0.000089
      1.91241     -1.18757      7.46436        -0.004196     -0.004995     -0.002202
      1.76677     -0.37444      4.86365        -0.007367     -0.017240     -0.002493
     -2.10660      1.07787     12.20667        -0.018126      0.002437     -0.005542
     -5.87512     -1.31105      7.24617        -0.012416     -0.000181      0.004733
     -1.76601      5.90663      7.25145         0.000449     -0.001886      0.000141
      3.37217      1.18112      3.36954        -0.008468     -0.004171      0.028292
      3.67186      0.90343      6.62261        -0.005184     -0.004434     -0.024317
      4.52315      3.40718      6.96137        -0.013802     -0.000995     -0.009594
     -4.63299     -1.81116      8.16816        -0.016732     -0.001972     -0.001153
     -1.89375     -0.23913      8.19775        -0.016457      0.002982     -0.003872
     -1.88711     -0.29857     11.35993        -0.017310      0.006397     -0.009419
     -0.68864      5.04988      6.40169        -0.007610     -0.006460     -0.003440
     -0.58433      1.94221      6.49212         0.001906     -0.008613     -0.003585
     -0.55028      1.96881      3.32318        -0.005637      0.000404     -0.009685
      0.71975     -1.93117      8.20291        -0.010546      0.000095      0.000492
      0.75018     -1.92777     11.41668        -0.014948      0.001620     -0.005227
      0.85414     -5.00504      8.30796        -0.016596     -0.002530      0.012541
      2.03797      0.25708      3.40130        -0.015376     -0.009943      0.002439
      4.90644      1.88098      6.47017        -0.008762     -0.001797     -0.008315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81075473 eV

  ML energy  without entropy=     -320.81075473  ML energy(sigma->0) =     -320.81075473

      MLFF:  cpu time      0.0101: real time      0.0203
     LOOP+:  cpu time      0.0101: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.67250439 E(eV): -.32081075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1443  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21082   -14.11817   -14.54746     0.28684    -0.99227    -0.59868
  in kB     -28.29841   -28.11392   -28.96877     0.57119    -1.97594    -1.19218
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.298     -28.114     -28.969       0.571      -1.976      -1.192
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08889      0.25048      6.50799        -0.008412     -0.012468     -0.008158
      0.47072     -3.96839      4.79515         0.061937      0.027403      0.012404
      1.59648     -3.15975      4.73299         0.109146     -0.039599      0.027432
      1.38106     -2.02613      4.77963         0.036415     -0.006380      0.006723
     -1.86709      3.48505      8.66798         0.024779     -0.013416      0.006442
      2.22414     -3.39156      5.60998         0.022631     -0.020860      0.006986
     -5.05324     -1.69450      9.73711        -0.009352     -0.010140     -0.000165
     -4.23886     -3.35192      7.83710        -0.009155      0.000138     -0.008233
     -3.36353     -0.84415      7.87403        -0.010075      0.000962      0.003093
     -1.78933      0.14889      9.78917        -0.010191      0.011280     -0.003737
     -1.77701      1.36902      2.45879        -0.014132     -0.000121      0.009755
     -1.74555      1.14478      7.35039        -0.006383     -0.003705     -0.010735
     -0.91960      1.81262      4.90031         0.012353      0.001101     -0.002515
     -0.81639      3.51630      6.93485         0.006221     -0.004408      0.000592
     -0.75626     -1.32538      7.79434        -0.007403      0.000585      0.007291
     -0.53769     -1.03239     11.87625        -0.008381      0.004563     -0.008049
     -0.45041     -4.64547      4.77814         0.016221      0.125976     -0.000051
      0.69232     -3.50016      7.69552        -0.013186     -0.001855      0.008236
      0.82981      5.57395      6.66903        -0.004485     -0.001957     -0.008519
      0.78726      1.15762      2.91152        -0.003034     -0.001106     -0.006372
      0.90027     -1.84097      9.81183         0.003382      0.005419     -0.001062
      0.88158      1.45622      6.87254        -0.002875     -0.009465      0.009011
      1.46205     -4.94292      9.80601         0.010671     -0.000571     -0.000099
      1.91239     -1.18759      7.46435        -0.004193     -0.005014     -0.002199
      1.76673     -0.37453      4.86363        -0.007204     -0.017182     -0.002458
     -2.10670      1.07788     12.20664        -0.018057      0.002453     -0.005538
     -5.87518     -1.31105      7.24619        -0.012400     -0.000197      0.004723
     -1.76600      5.90662      7.25145         0.000431     -0.001934      0.000140
      3.37213      1.18110      3.36969        -0.008444     -0.004166      0.028089
      3.67183      0.90341      6.62248        -0.005150     -0.004429     -0.024163
      4.52308      3.40718      6.96132        -0.013787     -0.000990     -0.009582
     -4.63304     -1.81117      8.16816        -0.016705     -0.002017     -0.001173
     -1.89380     -0.23912      8.19773        -0.016452      0.002981     -0.003878
     -1.88716     -0.29855     11.35990        -0.017286      0.006421     -0.009431
     -0.68867      5.04986      6.40168        -0.007594     -0.006480     -0.003469
     -0.58432      1.94218      6.49211         0.001867     -0.008619     -0.003587
     -0.55030      1.96881      3.32315        -0.005620      0.000368     -0.009651
      0.71972     -1.93117      8.20292        -0.010559      0.000102      0.000510
      0.75014     -1.92777     11.41666        -0.014953      0.001627     -0.005208
      0.85409     -5.00505      8.30800        -0.016569     -0.002525      0.012460
      2.03792      0.25705      3.40130        -0.015273     -0.009987      0.002429
      4.90641      1.88098      6.47014        -0.008747     -0.001785     -0.008286
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81109928 eV

  ML energy  without entropy=     -320.81109928  ML energy(sigma->0) =     -320.81109928

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.67452863 E(eV): -.32081110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1444  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21207   -14.12029   -14.54535     0.28749    -0.99095    -0.59912
  in kB     -28.30091   -28.11813   -28.96457     0.57249    -1.97331    -1.19305
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.301     -28.118     -28.965       0.572      -1.973      -1.193
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08886      0.25044      6.50796        -0.008329     -0.012455     -0.008085
      0.47116     -3.96820      4.79523         0.061874      0.027366      0.012421
      1.59725     -3.16003      4.73318         0.108786     -0.039272      0.027486
      1.38208     -2.02631      4.77981         0.036246     -0.006327      0.006740
     -1.86640      3.48467      8.66816         0.024714     -0.013279      0.006456
      2.22478     -3.39215      5.61017         0.022556     -0.020716      0.007002
     -5.05329     -1.69456      9.73711        -0.009358     -0.010153     -0.000182
     -4.23891     -3.35192      7.83706        -0.009110      0.000115     -0.008235
     -3.36358     -0.84414      7.87405        -0.010066      0.000944      0.003087
     -1.78939      0.14895      9.78915        -0.010173      0.011272     -0.003744
     -1.77708      1.36902      2.45884        -0.014072     -0.000109      0.009690
     -1.74558      1.14476      7.35034        -0.006398     -0.003699     -0.010723
     -0.91953      1.81262      4.90030         0.012271      0.001107     -0.002514
     -0.81636      3.51628      6.93486         0.006252     -0.004409      0.000586
     -0.75630     -1.32537      7.79438        -0.007402      0.000587      0.007271
     -0.53773     -1.03237     11.87621        -0.008383      0.004559     -0.008036
     -0.45033     -4.64481      4.77814         0.016480      0.125563     -0.000079
      0.69225     -3.50017      7.69556        -0.013174     -0.001841      0.008223
      0.82979      5.57394      6.66898        -0.004495     -0.001915     -0.008527
      0.78724      1.15762      2.91149        -0.003051     -0.001191     -0.006287
      0.90029     -1.84095      9.81182         0.003355      0.005422     -0.001054
      0.88156      1.45617      6.87259        -0.002898     -0.009508      0.008950
      1.46211     -4.94292      9.80601         0.010585     -0.000593     -0.000110
      1.91237     -1.18762      7.46433        -0.004191     -0.005033     -0.002197
      1.76669     -0.37462      4.86362        -0.007042     -0.017124     -0.002422
     -2.10679      1.07790     12.20661        -0.017987      0.002469     -0.005535
     -5.87525     -1.31105      7.24622        -0.012384     -0.000214      0.004712
     -1.76600      5.90661      7.25146         0.000412     -0.001981      0.000139
      3.37208      1.18107      3.36984        -0.008420     -0.004162      0.027887
      3.67181      0.90339      6.62236        -0.005116     -0.004425     -0.024008
      4.52301      3.40717      6.96127        -0.013772     -0.000985     -0.009570
     -4.63309     -1.81117      8.16815        -0.016678     -0.002061     -0.001193
     -1.89385     -0.23911      8.19772        -0.016447      0.002981     -0.003885
     -1.88721     -0.29853     11.35987        -0.017262      0.006444     -0.009442
     -0.68869      5.04984      6.40167        -0.007578     -0.006500     -0.003498
     -0.58431      1.94216      6.49210         0.001829     -0.008624     -0.003588
     -0.55032      1.96882      3.32312        -0.005603      0.000332     -0.009616
      0.71969     -1.93117      8.20292        -0.010571      0.000108      0.000528
      0.75010     -1.92776     11.41665        -0.014957      0.001633     -0.005190
      0.85404     -5.00505      8.30803        -0.016541     -0.002521      0.012379
      2.03788      0.25702      3.40131        -0.015170     -0.010029      0.002417
      4.90639      1.88097      6.47012        -0.008731     -0.001773     -0.008257
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81144251 eV

  ML energy  without entropy=     -320.81144251  ML energy(sigma->0) =     -320.81144251

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.67655083 E(eV): -.32081144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1445  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21332   -14.12239   -14.54323     0.28815    -0.98963    -0.59956
  in kB     -28.30339   -28.12231   -28.96036     0.57381    -1.97068    -1.19393
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.303     -28.122     -28.960       0.574      -1.971      -1.194
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08884      0.25040      6.50794        -0.008247     -0.012442     -0.008012
      0.47159     -3.96801      4.79532         0.061810      0.027330      0.012437
      1.59801     -3.16030      4.73337         0.108428     -0.038947      0.027540
      1.38310     -2.02649      4.78000         0.036077     -0.006273      0.006757
     -1.86570      3.48430      8.66834         0.024649     -0.013144      0.006471
      2.22541     -3.39273      5.61037         0.022481     -0.020572      0.007019
     -5.05334     -1.69461      9.73711        -0.009363     -0.010167     -0.000198
     -4.23895     -3.35192      7.83701        -0.009066      0.000091     -0.008235
     -3.36364     -0.84414      7.87407        -0.010056      0.000927      0.003081
     -1.78944      0.14901      9.78913        -0.010154      0.011264     -0.003752
     -1.77716      1.36901      2.45889        -0.014012     -0.000097      0.009624
     -1.74562      1.14474      7.35028        -0.006413     -0.003693     -0.010711
     -0.91947      1.81263      4.90029         0.012189      0.001113     -0.002513
     -0.81633      3.51625      6.93486         0.006282     -0.004410      0.000579
     -0.75634     -1.32537      7.79442        -0.007400      0.000589      0.007251
     -0.53778     -1.03234     11.87616        -0.008384      0.004554     -0.008023
     -0.45024     -4.64415      4.77814         0.016739      0.125150     -0.000106
      0.69218     -3.50018      7.69561        -0.013162     -0.001828      0.008209
      0.82976      5.57392      6.66894        -0.004506     -0.001873     -0.008536
      0.78722      1.15761      2.91145        -0.003069     -0.001274     -0.006203
      0.90030     -1.84092      9.81181         0.003328      0.005424     -0.001047
      0.88155      1.45612      6.87264        -0.002921     -0.009550      0.008890
      1.46217     -4.94293      9.80601         0.010498     -0.000614     -0.000121
      1.91234     -1.18764      7.46432        -0.004189     -0.005052     -0.002194
      1.76666     -0.37471      4.86361        -0.006882     -0.017066     -0.002387
     -2.10689      1.07791     12.20658        -0.017917      0.002484     -0.005531
     -5.87531     -1.31105      7.24624        -0.012368     -0.000231      0.004702
     -1.76600      5.90660      7.25146         0.000394     -0.002028      0.000139
      3.37204      1.18105      3.36999        -0.008396     -0.004158      0.027685
      3.67178      0.90336      6.62223        -0.005082     -0.004420     -0.023853
      4.52294      3.40717      6.96122        -0.013757     -0.000979     -0.009557
     -4.63314     -1.81118      8.16815        -0.016651     -0.002105     -0.001213
     -1.89390     -0.23910      8.19771        -0.016442      0.002980     -0.003891
     -1.88726     -0.29851     11.35985        -0.017237      0.006467     -0.009454
     -0.68871      5.04982      6.40166        -0.007562     -0.006520     -0.003526
     -0.58431      1.94213      6.49209         0.001790     -0.008629     -0.003588
     -0.55033      1.96882      3.32309        -0.005586      0.000297     -0.009582
      0.71966     -1.93117      8.20292        -0.010584      0.000115      0.000546
      0.75005     -1.92776     11.41663        -0.014961      0.001638     -0.005172
      0.85399     -5.00506      8.30807        -0.016513     -0.002516      0.012298
      2.03783      0.25699      3.40132        -0.015068     -0.010071      0.002406
      4.90636      1.88097      6.47009        -0.008716     -0.001762     -0.008227
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81178442 eV

  ML energy  without entropy=     -320.81178442  ML energy(sigma->0) =     -320.81178442

      MLFF:  cpu time      0.0100: real time      0.0185
     LOOP+:  cpu time      0.0100: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.67857101 E(eV): -.32081178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1446  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21455   -14.12447   -14.54111     0.28884    -0.98831    -0.60000
  in kB     -28.30583   -28.12646   -28.95612     0.57517    -1.96805    -1.19479
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.306     -28.126     -28.956       0.575      -1.968      -1.195
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08881      0.25036      6.50791        -0.008165     -0.012429     -0.007939
      0.47202     -3.96782      4.79541         0.061746      0.027293      0.012453
      1.59877     -3.16058      4.73356         0.108070     -0.038624      0.027592
      1.38412     -2.02666      4.78019         0.035907     -0.006221      0.006772
     -1.86501      3.48392      8.66852         0.024585     -0.013009      0.006485
      2.22604     -3.39332      5.61057         0.022405     -0.020429      0.007035
     -5.05339     -1.69466      9.73711        -0.009368     -0.010181     -0.000213
     -4.23900     -3.35192      7.83697        -0.009021      0.000067     -0.008236
     -3.36369     -0.84413      7.87408        -0.010047      0.000909      0.003074
     -1.78949      0.14907      9.78911        -0.010135      0.011256     -0.003759
     -1.77723      1.36901      2.45894        -0.013952     -0.000085      0.009559
     -1.74565      1.14472      7.35022        -0.006427     -0.003686     -0.010699
     -0.91940      1.81263      4.90027         0.012106      0.001118     -0.002512
     -0.81630      3.51623      6.93486         0.006313     -0.004411      0.000574
     -0.75638     -1.32537      7.79445        -0.007399      0.000591      0.007230
     -0.53782     -1.03232     11.87612        -0.008386      0.004550     -0.008010
     -0.45016     -4.64349      4.77814         0.016996      0.124736     -0.000133
      0.69211     -3.50019      7.69565        -0.013150     -0.001815      0.008195
      0.82974      5.57391      6.66889        -0.004516     -0.001831     -0.008544
      0.78721      1.15760      2.91142        -0.003086     -0.001357     -0.006120
      0.90032     -1.84089      9.81181         0.003301      0.005427     -0.001039
      0.88153      1.45607      6.87269        -0.002944     -0.009592      0.008830
      1.46222     -4.94293      9.80601         0.010412     -0.000636     -0.000132
      1.91232     -1.18767      7.46431        -0.004186     -0.005070     -0.002192
      1.76662     -0.37480      4.86359        -0.006724     -0.017007     -0.002352
     -2.10698      1.07792     12.20655        -0.017847      0.002500     -0.005528
     -5.87538     -1.31105      7.24627        -0.012351     -0.000247      0.004691
     -1.76600      5.90659      7.25146         0.000375     -0.002074      0.000138
      3.37199      1.18103      3.37013        -0.008372     -0.004155      0.027483
      3.67175      0.90334      6.62210        -0.005048     -0.004415     -0.023699
      4.52286      3.40716      6.96117        -0.013741     -0.000974     -0.009545
     -4.63319     -1.81119      8.16814        -0.016623     -0.002149     -0.001232
     -1.89395     -0.23909      8.19770        -0.016436      0.002979     -0.003898
     -1.88732     -0.29849     11.35982        -0.017213      0.006491     -0.009465
     -0.68873      5.04980      6.40165        -0.007546     -0.006539     -0.003555
     -0.58430      1.94211      6.49208         0.001751     -0.008633     -0.003589
     -0.55035      1.96882      3.32306        -0.005567      0.000263     -0.009546
      0.71963     -1.93117      8.20292        -0.010596      0.000121      0.000564
      0.75001     -1.92775     11.41662        -0.014965      0.001644     -0.005153
      0.85394     -5.00507      8.30811        -0.016486     -0.002511      0.012217
      2.03779      0.25696      3.40133        -0.014966     -0.010112      0.002394
      4.90634      1.88096      6.47007        -0.008700     -0.001750     -0.008197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81212503 eV

  ML energy  without entropy=     -320.81212503  ML energy(sigma->0) =     -320.81212503

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.68058917 E(eV): -.32081213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1447  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21578   -14.12654   -14.53897     0.28952    -0.98700    -0.60043
  in kB     -28.30828   -28.13059   -28.95187     0.57653    -1.96543    -1.19566
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.308     -28.130     -28.952       0.576      -1.965      -1.196
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08879      0.25032      6.50788        -0.008084     -0.012415     -0.007866
      0.47246     -3.96762      4.79549         0.061681      0.027256      0.012468
      1.59953     -3.16085      4.73376         0.107714     -0.038302      0.027642
      1.38513     -2.02684      4.78038         0.035740     -0.006167      0.006788
     -1.86432      3.48355      8.66870         0.024520     -0.012876      0.006500
      2.22668     -3.39390      5.61076         0.022330     -0.020286      0.007051
     -5.05344     -1.69472      9.73711        -0.009373     -0.010194     -0.000229
     -4.23905     -3.35192      7.83693        -0.008976      0.000044     -0.008236
     -3.36374     -0.84413      7.87410        -0.010037      0.000891      0.003067
     -1.78955      0.14912      9.78909        -0.010116      0.011247     -0.003766
     -1.77731      1.36901      2.45899        -0.013893     -0.000073      0.009493
     -1.74568      1.14470      7.35017        -0.006442     -0.003680     -0.010687
     -0.91934      1.81264      4.90026         0.012024      0.001124     -0.002511
     -0.81626      3.51621      6.93486         0.006342     -0.004411      0.000568
     -0.75642     -1.32536      7.79449        -0.007398      0.000593      0.007209
     -0.53786     -1.03229     11.87608        -0.008387      0.004545     -0.007996
     -0.45007     -4.64283      4.77814         0.017251      0.124322     -0.000160
      0.69204     -3.50019      7.69569        -0.013138     -0.001802      0.008182
      0.82972      5.57390      6.66885        -0.004526     -0.001789     -0.008552
      0.78719      1.15760      2.91139        -0.003103     -0.001440     -0.006038
      0.90034     -1.84086      9.81180         0.003273      0.005430     -0.001032
      0.88152      1.45602      6.87273        -0.002967     -0.009633      0.008770
      1.46228     -4.94293      9.80600         0.010325     -0.000658     -0.000142
      1.91230     -1.18770      7.46430        -0.004184     -0.005089     -0.002189
      1.76658     -0.37489      4.86358        -0.006566     -0.016948     -0.002317
     -2.10708      1.07793     12.20652        -0.017777      0.002515     -0.005524
     -5.87545     -1.31105      7.24629        -0.012335     -0.000264      0.004680
     -1.76599      5.90658      7.25146         0.000357     -0.002121      0.000138
      3.37195      1.18101      3.37028        -0.008348     -0.004151      0.027282
      3.67172      0.90332      6.62198        -0.005015     -0.004411     -0.023544
      4.52279      3.40716      6.96112        -0.013726     -0.000969     -0.009532
     -4.63324     -1.81119      8.16814        -0.016596     -0.002193     -0.001252
     -1.89400     -0.23908      8.19769        -0.016431      0.002979     -0.003904
     -1.88737     -0.29847     11.35979        -0.017188      0.006514     -0.009476
     -0.68876      5.04978      6.40163        -0.007531     -0.006559     -0.003582
     -0.58430      1.94208      6.49207         0.001712     -0.008638     -0.003590
     -0.55037      1.96882      3.32303        -0.005550      0.000228     -0.009511
      0.71959     -1.93117      8.20292        -0.010609      0.000128      0.000582
      0.74996     -1.92775     11.41660        -0.014969      0.001650     -0.005135
      0.85389     -5.00508      8.30814        -0.016457     -0.002507      0.012136
      2.03774      0.25693      3.40133        -0.014864     -0.010153      0.002381
      4.90631      1.88096      6.47004        -0.008685     -0.001738     -0.008168
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81246433 eV

  ML energy  without entropy=     -320.81246433  ML energy(sigma->0) =     -320.81246433

      MLFF:  cpu time      0.0099: real time      0.0235
     LOOP+:  cpu time      0.0099: real time      0.0235

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.68260532 E(eV): -.32081246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1448  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21702   -14.12861   -14.53683     0.29022    -0.98568    -0.60088
  in kB     -28.31076   -28.13471   -28.94761     0.57793    -1.96281    -1.19654
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.311     -28.135     -28.948       0.578      -1.963      -1.196
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08876      0.25028      6.50786        -0.008004     -0.012401     -0.007793
      0.47289     -3.96743      4.79558         0.061615      0.027219      0.012483
      1.60030     -3.16113      4.73395         0.107358     -0.037981      0.027692
      1.38615     -2.02702      4.78057         0.035574     -0.006114      0.006803
     -1.86362      3.48318      8.66888         0.024456     -0.012744      0.006515
      2.22731     -3.39447      5.61096         0.022258     -0.020146      0.007068
     -5.05349     -1.69477      9.73711        -0.009377     -0.010208     -0.000245
     -4.23910     -3.35192      7.83688        -0.008931      0.000020     -0.008236
     -3.36380     -0.84412      7.87411        -0.010030      0.000875      0.003060
     -1.78960      0.14918      9.78907        -0.010097      0.011239     -0.003772
     -1.77738      1.36901      2.45904        -0.013833     -0.000060      0.009428
     -1.74572      1.14468      7.35011        -0.006456     -0.003673     -0.010675
     -0.91927      1.81265      4.90025         0.011942      0.001130     -0.002509
     -0.81623      3.51618      6.93487         0.006372     -0.004412      0.000562
     -0.75645     -1.32536      7.79453        -0.007396      0.000595      0.007188
     -0.53791     -1.03227     11.87604        -0.008389      0.004541     -0.007982
     -0.44998     -4.64217      4.77814         0.017506      0.123908     -0.000186
      0.69197     -3.50020      7.69574        -0.013125     -0.001789      0.008168
      0.82969      5.57389      6.66880        -0.004536     -0.001747     -0.008560
      0.78718      1.15759      2.91135        -0.003120     -0.001521     -0.005956
      0.90036     -1.84083      9.81180         0.003246      0.005432     -0.001024
      0.88150      1.45597      6.87278        -0.002990     -0.009673      0.008711
      1.46233     -4.94294      9.80600         0.010238     -0.000679     -0.000153
      1.91228     -1.18772      7.46429        -0.004182     -0.005107     -0.002187
      1.76655     -0.37498      4.86357        -0.006411     -0.016888     -0.002283
     -2.10717      1.07795     12.20649        -0.017707      0.002531     -0.005520
     -5.87551     -1.31105      7.24632        -0.012318     -0.000281      0.004669
     -1.76599      5.90657      7.25146         0.000338     -0.002167      0.000137
      3.37191      1.18099      3.37043        -0.008323     -0.004147      0.027081
      3.67170      0.90329      6.62185        -0.004982     -0.004406     -0.023389
      4.52272      3.40715      6.96107        -0.013710     -0.000964     -0.009519
     -4.63329     -1.81120      8.16814        -0.016568     -0.002237     -0.001271
     -1.89405     -0.23907      8.19768        -0.016425      0.002978     -0.003910
     -1.88742     -0.29845     11.35976        -0.017162      0.006536     -0.009488
     -0.68878      5.04976      6.40162        -0.007515     -0.006578     -0.003610
     -0.58429      1.94206      6.49206         0.001673     -0.008642     -0.003590
     -0.55038      1.96882      3.32301        -0.005534      0.000193     -0.009476
      0.71956     -1.93117      8.20292        -0.010621      0.000134      0.000599
      0.74992     -1.92774     11.41659        -0.014973      0.001656     -0.005117
      0.85384     -5.00508      8.30818        -0.016429     -0.002502      0.012056
      2.03769      0.25690      3.40134        -0.014764     -0.010192      0.002369
      4.90628      1.88095      6.47002        -0.008670     -0.001727     -0.008137
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81280233 eV

  ML energy  without entropy=     -320.81280233  ML energy(sigma->0) =     -320.81280233

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.68461947 E(eV): -.32081280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1449  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21823   -14.13066   -14.53469     0.29092    -0.98437    -0.60131
  in kB     -28.31318   -28.13879   -28.94334     0.57932    -1.96020    -1.19741
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.313     -28.139     -28.943       0.579      -1.960      -1.197
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08873      0.25024      6.50783        -0.007924     -0.012387     -0.007719
      0.47333     -3.96724      4.79567         0.061549      0.027182      0.012498
      1.60106     -3.16140      4.73415         0.107003     -0.037661      0.027741
      1.38716     -2.02719      4.78076         0.035408     -0.006060      0.006818
     -1.86293      3.48282      8.66907         0.024393     -0.012614      0.006529
      2.22794     -3.39505      5.61116         0.022182     -0.020003      0.007083
     -5.05354     -1.69482      9.73711        -0.009382     -0.010221     -0.000260
     -4.23915     -3.35192      7.83684        -0.008886     -0.000003     -0.008236
     -3.36385     -0.84412      7.87413        -0.010019      0.000858      0.003053
     -1.78965      0.14924      9.78905        -0.010077      0.011230     -0.003779
     -1.77745      1.36901      2.45909        -0.013773     -0.000048      0.009363
     -1.74575      1.14466      7.35005        -0.006471     -0.003666     -0.010662
     -0.91921      1.81265      4.90023         0.011860      0.001136     -0.002508
     -0.81620      3.51616      6.93487         0.006401     -0.004413      0.000557
     -0.75649     -1.32536      7.79457        -0.007395      0.000597      0.007167
     -0.53795     -1.03225     11.87599        -0.008390      0.004536     -0.007969
     -0.44989     -4.64151      4.77814         0.017759      0.123493     -0.000212
      0.69190     -3.50021      7.69578        -0.013113     -0.001776      0.008154
      0.82967      5.57389      6.66876        -0.004546     -0.001705     -0.008568
      0.78716      1.15758      2.91132        -0.003137     -0.001602     -0.005875
      0.90037     -1.84080      9.81179         0.003218      0.005435     -0.001017
      0.88148      1.45592      6.87283        -0.003013     -0.009713      0.008652
      1.46239     -4.94294      9.80600         0.010151     -0.000701     -0.000164
      1.91226     -1.18775      7.46428        -0.004179     -0.005126     -0.002185
      1.76651     -0.37507      4.86356        -0.006257     -0.016828     -0.002249
     -2.10727      1.07796     12.20646        -0.017636      0.002546     -0.005516
     -5.87558     -1.31106      7.24634        -0.012300     -0.000298      0.004659
     -1.76599      5.90656      7.25146         0.000320     -0.002213      0.000137
      3.37186      1.18097      3.37057        -0.008299     -0.004144      0.026880
      3.67167      0.90327      6.62173        -0.004949     -0.004402     -0.023234
      4.52265      3.40715      6.96102        -0.013694     -0.000959     -0.009506
     -4.63334     -1.81121      8.16813        -0.016540     -0.002281     -0.001289
     -1.89410     -0.23906      8.19766        -0.016419      0.002977     -0.003917
     -1.88747     -0.29843     11.35973        -0.017137      0.006559     -0.009498
     -0.68880      5.04974      6.40161        -0.007500     -0.006597     -0.003637
     -0.58429      1.94203      6.49204         0.001634     -0.008646     -0.003590
     -0.55040      1.96882      3.32298        -0.005517      0.000158     -0.009442
      0.71953     -1.93117      8.20293        -0.010633      0.000141      0.000617
      0.74987     -1.92774     11.41657        -0.014976      0.001661     -0.005099
      0.85379     -5.00509      8.30822        -0.016400     -0.002497      0.011975
      2.03765      0.25687      3.40135        -0.014664     -0.010231      0.002355
      4.90626      1.88095      6.46999        -0.008655     -0.001716     -0.008107
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81313905 eV

  ML energy  without entropy=     -320.81313905  ML energy(sigma->0) =     -320.81313905

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.68663165 E(eV): -.32081314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1450  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21944   -14.13270   -14.53253     0.29163    -0.98306    -0.60175
  in kB     -28.31558   -28.14285   -28.93905     0.58074    -1.95759    -1.19828
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.315     -28.143     -28.939       0.581      -1.958      -1.198
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08871      0.25020      6.50781        -0.007845     -0.012372     -0.007646
      0.47376     -3.96705      4.79576         0.061482      0.027145      0.012512
      1.60182     -3.16167      4.73434         0.106650     -0.037343      0.027789
      1.38817     -2.02737      4.78095         0.035244     -0.006007      0.006831
     -1.86223      3.48245      8.66925         0.024329     -0.012484      0.006544
      2.22857     -3.39562      5.61136         0.022106     -0.019861      0.007098
     -5.05359     -1.69488      9.73711        -0.009386     -0.010235     -0.000275
     -4.23919     -3.35192      7.83680        -0.008841     -0.000026     -0.008235
     -3.36390     -0.84411      7.87415        -0.010009      0.000840      0.003046
     -1.78971      0.14930      9.78903        -0.010057      0.011221     -0.003786
     -1.77753      1.36901      2.45914        -0.013713     -0.000037      0.009298
     -1.74579      1.14464      7.35000        -0.006485     -0.003659     -0.010649
     -0.91914      1.81266      4.90022         0.011778      0.001141     -0.002507
     -0.81616      3.51614      6.93487         0.006430     -0.004413      0.000553
     -0.75653     -1.32535      7.79461        -0.007393      0.000600      0.007146
     -0.53800     -1.03222     11.87595        -0.008391      0.004531     -0.007955
     -0.44980     -4.64085      4.77814         0.018011      0.123078     -0.000238
      0.69183     -3.50022      7.69582        -0.013100     -0.001763      0.008140
      0.82964      5.57388      6.66871        -0.004556     -0.001663     -0.008575
      0.78714      1.15758      2.91129        -0.003154     -0.001682     -0.005795
      0.90039     -1.84077      9.81179         0.003191      0.005437     -0.001009
      0.88147      1.45587      6.87287        -0.003036     -0.009752      0.008593
      1.46244     -4.94294      9.80600         0.010064     -0.000722     -0.000174
      1.91223     -1.18778      7.46426        -0.004177     -0.005144     -0.002183
      1.76648     -0.37516      4.86354        -0.006104     -0.016767     -0.002215
     -2.10736      1.07797     12.20643        -0.017565      0.002562     -0.005512
     -5.87564     -1.31106      7.24637        -0.012283     -0.000315      0.004648
     -1.76599      5.90655      7.25146         0.000301     -0.002258      0.000137
      3.37182      1.18094      3.37071        -0.008274     -0.004141      0.026680
      3.67164      0.90325      6.62160        -0.004916     -0.004397     -0.023080
      4.52257      3.40714      6.96097        -0.013678     -0.000953     -0.009493
     -4.63339     -1.81121      8.16813        -0.016511     -0.002325     -0.001308
     -1.89415     -0.23906      8.19765        -0.016413      0.002976     -0.003923
     -1.88752     -0.29841     11.35970        -0.017111      0.006582     -0.009509
     -0.68882      5.04972      6.40160        -0.007484     -0.006616     -0.003663
     -0.58428      1.94200      6.49203         0.001595     -0.008649     -0.003590
     -0.55042      1.96882      3.32295        -0.005500      0.000124     -0.009407
      0.71950     -1.93117      8.20293        -0.010645      0.000147      0.000634
      0.74983     -1.92773     11.41656        -0.014979      0.001667     -0.005080
      0.85374     -5.00510      8.30825        -0.016372     -0.002493      0.011894
      2.03760      0.25684      3.40135        -0.014564     -0.010269      0.002342
      4.90623      1.88094      6.46997        -0.008640     -0.001705     -0.008077
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81347447 eV

  ML energy  without entropy=     -320.81347447  ML energy(sigma->0) =     -320.81347447

      MLFF:  cpu time      0.0114: real time      0.0120
     LOOP+:  cpu time      0.0114: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.68864185 E(eV): -.32081347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1451  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22064   -14.13473   -14.53037     0.29235    -0.98175    -0.60218
  in kB     -28.31798   -28.14689   -28.93474     0.58217    -1.95498    -1.19915
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.318     -28.147     -28.935       0.582      -1.955      -1.199
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08868      0.25016      6.50779        -0.007767     -0.012357     -0.007572
      0.47420     -3.96685      4.79585         0.061415      0.027109      0.012526
      1.60258     -3.16194      4.73454         0.106297     -0.037027      0.027836
      1.38918     -2.02754      4.78115         0.035080     -0.005954      0.006845
     -1.86154      3.48209      8.66944         0.024266     -0.012356      0.006558
      2.22920     -3.39619      5.61156         0.022030     -0.019720      0.007113
     -5.05364     -1.69493      9.73711        -0.009390     -0.010248     -0.000290
     -4.23924     -3.35192      7.83675        -0.008795     -0.000049     -0.008234
     -3.36396     -0.84411      7.87416        -0.009998      0.000823      0.003040
     -1.78976      0.14936      9.78901        -0.010038      0.011212     -0.003793
     -1.77760      1.36901      2.45919        -0.013653     -0.000025      0.009233
     -1.74582      1.14462      7.34994        -0.006499     -0.003652     -0.010636
     -0.91908      1.81266      4.90021         0.011697      0.001147     -0.002505
     -0.81613      3.51611      6.93488         0.006458     -0.004413      0.000548
     -0.75657     -1.32535      7.79465        -0.007392      0.000602      0.007124
     -0.53804     -1.03220     11.87591        -0.008392      0.004526     -0.007941
     -0.44970     -4.64019      4.77813         0.018261      0.122662     -0.000263
      0.69176     -3.50023      7.69587        -0.013087     -0.001750      0.008126
      0.82962      5.57387      6.66867        -0.004566     -0.001622     -0.008583
      0.78713      1.15757      2.91126        -0.003170     -0.001761     -0.005715
      0.90041     -1.84075      9.81178         0.003163      0.005440     -0.001002
      0.88145      1.45582      6.87292        -0.003058     -0.009790      0.008535
      1.46250     -4.94295      9.80600         0.009977     -0.000744     -0.000185
      1.91221     -1.18781      7.46425        -0.004175     -0.005162     -0.002181
      1.76644     -0.37525      4.86353        -0.005953     -0.016706     -0.002181
     -2.10745      1.07799     12.20640        -0.017494      0.002577     -0.005508
     -5.87571     -1.31106      7.24639        -0.012265     -0.000333      0.004637
     -1.76599      5.90654      7.25146         0.000283     -0.002304      0.000137
      3.37177      1.18092      3.37086        -0.008250     -0.004137      0.026480
      3.67162      0.90322      6.62148        -0.004883     -0.004393     -0.022925
      4.52250      3.40713      6.96092        -0.013662     -0.000948     -0.009480
     -4.63344     -1.81122      8.16813        -0.016483     -0.002368     -0.001326
     -1.89420     -0.23905      8.19764        -0.016406      0.002976     -0.003929
     -1.88758     -0.29839     11.35968        -0.017084      0.006604     -0.009519
     -0.68885      5.04970      6.40159        -0.007469     -0.006634     -0.003690
     -0.58428      1.94198      6.49202         0.001555     -0.008653     -0.003590
     -0.55043      1.96882      3.32292        -0.005483      0.000090     -0.009372
      0.71947     -1.93117      8.20293        -0.010657      0.000153      0.000651
      0.74978     -1.92773     11.41654        -0.014981      0.001672     -0.005062
      0.85369     -5.00511      8.30829        -0.016343     -0.002488      0.011813
      2.03756      0.25681      3.40136        -0.014465     -0.010307      0.002328
      4.90620      1.88094      6.46994        -0.008625     -0.001694     -0.008046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81380862 eV

  ML energy  without entropy=     -320.81380862  ML energy(sigma->0) =     -320.81380862

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.69065007 E(eV): -.32081381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1452  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22183   -14.13674   -14.52820     0.29308    -0.98044    -0.60262
  in kB     -28.32035   -28.15089   -28.93041     0.58363    -1.95238    -1.20001
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.320     -28.151     -28.930       0.584      -1.952      -1.200
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08866      0.25012      6.50776        -0.007689     -0.012341     -0.007498
      0.47464     -3.96666      4.79593         0.061348      0.027071      0.012539
      1.60334     -3.16220      4.73474         0.105944     -0.036711      0.027881
      1.39019     -2.02771      4.78134         0.034917     -0.005901      0.006857
     -1.86085      3.48174      8.66962         0.024204     -0.012229      0.006573
      2.22984     -3.39676      5.61176         0.021955     -0.019579      0.007129
     -5.05369     -1.69499      9.73710        -0.009394     -0.010261     -0.000305
     -4.23929     -3.35192      7.83671        -0.008750     -0.000072     -0.008233
     -3.36401     -0.84411      7.87418        -0.009988      0.000806      0.003033
     -1.78982      0.14942      9.78899        -0.010017      0.011203     -0.003799
     -1.77768      1.36901      2.45924        -0.013593     -0.000013      0.009168
     -1.74585      1.14460      7.34988        -0.006513     -0.003645     -0.010623
     -0.91902      1.81267      4.90019         0.011615      0.001153     -0.002503
     -0.81609      3.51609      6.93488         0.006486     -0.004413      0.000544
     -0.75661     -1.32535      7.79468        -0.007390      0.000604      0.007102
     -0.53809     -1.03217     11.87587        -0.008392      0.004521     -0.007927
     -0.44961     -4.63953      4.77813         0.018510      0.122247     -0.000288
      0.69169     -3.50024      7.69591        -0.013075     -0.001737      0.008112
      0.82960      5.57386      6.66862        -0.004576     -0.001580     -0.008590
      0.78711      1.15756      2.91123        -0.003187     -0.001840     -0.005636
      0.90043     -1.84072      9.81178         0.003136      0.005443     -0.000995
      0.88144      1.45577      6.87297        -0.003081     -0.009828      0.008478
      1.46255     -4.94295      9.80600         0.009890     -0.000765     -0.000196
      1.91219     -1.18783      7.46424        -0.004172     -0.005180     -0.002179
      1.76641     -0.37534      4.86352        -0.005804     -0.016644     -0.002148
     -2.10755      1.07800     12.20637        -0.017423      0.002593     -0.005504
     -5.87577     -1.31106      7.24642        -0.012247     -0.000350      0.004625
     -1.76599      5.90653      7.25146         0.000264     -0.002349      0.000137
      3.37173      1.18090      3.37100        -0.008225     -0.004134      0.026280
      3.67159      0.90320      6.62135        -0.004851     -0.004388     -0.022770
      4.52243      3.40713      6.96087        -0.013645     -0.000943     -0.009466
     -4.63349     -1.81123      8.16812        -0.016454     -0.002412     -0.001344
     -1.89425     -0.23904      8.19763        -0.016400      0.002975     -0.003935
     -1.88763     -0.29837     11.35965        -0.017058      0.006626     -0.009530
     -0.68887      5.04968      6.40158        -0.007453     -0.006653     -0.003716
     -0.58427      1.94195      6.49201         0.001516     -0.008656     -0.003590
     -0.55045      1.96882      3.32289        -0.005466      0.000056     -0.009337
      0.71943     -1.93117      8.20293        -0.010669      0.000160      0.000668
      0.74973     -1.92772     11.41652        -0.014984      0.001677     -0.005044
      0.85364     -5.00511      8.30833        -0.016313     -0.002484      0.011732
      2.03752      0.25678      3.40137        -0.014366     -0.010343      0.002313
      4.90618      1.88093      6.46992        -0.008610     -0.001683     -0.008016
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81414149 eV

  ML energy  without entropy=     -320.81414149  ML energy(sigma->0) =     -320.81414149

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.69265633 E(eV): -.32081414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1453  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22302   -14.13874   -14.52602     0.29382    -0.97914    -0.60305
  in kB     -28.32271   -28.15488   -28.92607     0.58510    -1.94979    -1.20087
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.322     -28.155     -28.926       0.585      -1.950      -1.201
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08863      0.25009      6.50774        -0.007612     -0.012325     -0.007424
      0.47508     -3.96647      4.79602         0.061280      0.027034      0.012552
      1.60410     -3.16247      4.73494         0.105593     -0.036397      0.027925
      1.39119     -2.02788      4.78154         0.034755     -0.005848      0.006869
     -1.86015      3.48138      8.66981         0.024141     -0.012103      0.006587
      2.23047     -3.39733      5.61197         0.021880     -0.019439      0.007144
     -5.05374     -1.69504      9.73710        -0.009397     -0.010274     -0.000320
     -4.23933     -3.35192      7.83667        -0.008704     -0.000095     -0.008231
     -3.36406     -0.84410      7.87420        -0.009978      0.000788      0.003026
     -1.78987      0.14948      9.78897        -0.009997      0.011193     -0.003806
     -1.77775      1.36901      2.45929        -0.013533     -0.000001      0.009103
     -1.74589      1.14458      7.34983        -0.006527     -0.003638     -0.010610
     -0.91895      1.81268      4.90018         0.011534      0.001159     -0.002502
     -0.81606      3.51607      6.93488         0.006514     -0.004414      0.000540
     -0.75665     -1.32534      7.79472        -0.007388      0.000607      0.007080
     -0.53813     -1.03215     11.87582        -0.008393      0.004516     -0.007912
     -0.44951     -4.63887      4.77813         0.018759      0.121831     -0.000312
      0.69162     -3.50025      7.69595        -0.013062     -0.001724      0.008097
      0.82957      5.57385      6.66857        -0.004585     -0.001538     -0.008597
      0.78709      1.15755      2.91120        -0.003203     -0.001918     -0.005558
      0.90044     -1.84069      9.81177         0.003108      0.005445     -0.000988
      0.88142      1.45571      6.87301        -0.003104     -0.009866      0.008420
      1.46260     -4.94295      9.80600         0.009803     -0.000787     -0.000206
      1.91217     -1.18786      7.46423        -0.004170     -0.005197     -0.002177
      1.76638     -0.37543      4.86351        -0.005655     -0.016582     -0.002114
     -2.10764      1.07802     12.20634        -0.017352      0.002608     -0.005499
     -5.87584     -1.31106      7.24644        -0.012229     -0.000367      0.004614
     -1.76598      5.90651      7.25146         0.000246     -0.002394      0.000137
      3.37168      1.18088      3.37114        -0.008200     -0.004131      0.026081
      3.67157      0.90318      6.62123        -0.004819     -0.004384     -0.022616
      4.52235      3.40712      6.96082        -0.013629     -0.000938     -0.009453
     -4.63354     -1.81123      8.16812        -0.016425     -0.002455     -0.001362
     -1.89430     -0.23903      8.19762        -0.016393      0.002974     -0.003941
     -1.88768     -0.29835     11.35962        -0.017031      0.006648     -0.009540
     -0.68889      5.04966      6.40157        -0.007438     -0.006671     -0.003741
     -0.58427      1.94192      6.49200         0.001477     -0.008658     -0.003589
     -0.55047      1.96882      3.32286        -0.005449      0.000023     -0.009302
      0.71940     -1.93117      8.20293        -0.010681      0.000166      0.000684
      0.74969     -1.92772     11.41651        -0.014986      0.001682     -0.005026
      0.85359     -5.00512      8.30836        -0.016284     -0.002479      0.011651
      2.03747      0.25674      3.40138        -0.014268     -0.010379      0.002298
      4.90615      1.88093      6.46989        -0.008595     -0.001672     -0.007985
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81447309 eV

  ML energy  without entropy=     -320.81447309  ML energy(sigma->0) =     -320.81447309

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.69466065 E(eV): -.32081447E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1454  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22420   -14.14073   -14.52383     0.29457    -0.97784    -0.60348
  in kB     -28.32506   -28.15884   -28.92172     0.58659    -1.94719    -1.20173
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.325     -28.159     -28.922       0.587      -1.947      -1.202
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08861      0.25005      6.50771        -0.007536     -0.012309     -0.007350
      0.47552     -3.96627      4.79611         0.061211      0.026997      0.012565
      1.60486     -3.16273      4.73514         0.105242     -0.036084      0.027968
      1.39219     -2.02805      4.78173         0.034593     -0.005795      0.006880
     -1.85946      3.48103      8.67000         0.024079     -0.011979      0.006602
      2.23110     -3.39789      5.61217         0.021805     -0.019299      0.007160
     -5.05379     -1.69510      9.73710        -0.009401     -0.010288     -0.000335
     -4.23938     -3.35192      7.83662        -0.008658     -0.000118     -0.008229
     -3.36412     -0.84410      7.87421        -0.009967      0.000771      0.003019
     -1.78992      0.14954      9.78895        -0.009977      0.011184     -0.003812
     -1.77782      1.36901      2.45934        -0.013474      0.000011      0.009038
     -1.74592      1.14456      7.34977        -0.006541     -0.003630     -0.010596
     -0.91889      1.81268      4.90017         0.011452      0.001165     -0.002500
     -0.81602      3.51604      6.93489         0.006541     -0.004414      0.000536
     -0.75669     -1.32534      7.79476        -0.007386      0.000609      0.007058
     -0.53818     -1.03213     11.87578        -0.008393      0.004511     -0.007898
     -0.44941     -4.63821      4.77813         0.019005      0.121415     -0.000336
      0.69155     -3.50026      7.69600        -0.013049     -0.001712      0.008083
      0.82955      5.57384      6.66853        -0.004595     -0.001496     -0.008604
      0.78708      1.15754      2.91117        -0.003219     -0.001995     -0.005481
      0.90046     -1.84066      9.81177         0.003080      0.005448     -0.000980
      0.88140      1.45566      6.87306        -0.003126     -0.009903      0.008363
      1.46266     -4.94296      9.80600         0.009715     -0.000808     -0.000216
      1.91214     -1.18789      7.46422        -0.004167     -0.005215     -0.002175
      1.76635     -0.37552      4.86350        -0.005509     -0.016520     -0.002082
     -2.10774      1.07803     12.20631        -0.017281      0.002623     -0.005495
     -5.87590     -1.31106      7.24647        -0.012211     -0.000385      0.004603
     -1.76598      5.90650      7.25146         0.000227     -0.002438      0.000137
      3.37164      1.18085      3.37129        -0.008175     -0.004128      0.025882
      3.67154      0.90315      6.62111        -0.004787     -0.004379     -0.022461
      4.52228      3.40712      6.96077        -0.013612     -0.000933     -0.009439
     -4.63359     -1.81124      8.16811        -0.016395     -0.002498     -0.001380
     -1.89435     -0.23902      8.19760        -0.016386      0.002973     -0.003947
     -1.88773     -0.29833     11.35959        -0.017004      0.006670     -0.009549
     -0.68892      5.04964      6.40156        -0.007423     -0.006689     -0.003766
     -0.58426      1.94190      6.49199         0.001438     -0.008661     -0.003589
     -0.55049      1.96882      3.32283        -0.005432     -0.000010     -0.009267
      0.71937     -1.93117      8.20293        -0.010693      0.000173      0.000700
      0.74964     -1.92771     11.41649        -0.014987      0.001687     -0.005008
      0.85354     -5.00513      8.30840        -0.016254     -0.002474      0.011570
      2.03743      0.25671      3.40138        -0.014171     -0.010414      0.002283
      4.90612      1.88092      6.46987        -0.008580     -0.001662     -0.007954
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81480342 eV

  ML energy  without entropy=     -320.81480342  ML energy(sigma->0) =     -320.81480342

      MLFF:  cpu time      0.0100: real time      0.0149
     LOOP+:  cpu time      0.0100: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.69666302 E(eV): -.32081480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1455  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22537   -14.14271   -14.52163     0.29533    -0.97654    -0.60391
  in kB     -28.32739   -28.16277   -28.91735     0.58811    -1.94460    -1.20258
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.327     -28.163     -28.917       0.588      -1.945      -1.203
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08859      0.25001      6.50769        -0.007460     -0.012293     -0.007276
      0.47596     -3.96608      4.79620         0.061142      0.026960      0.012577
      1.60562     -3.16300      4.73534         0.104893     -0.035773      0.028010
      1.39320     -2.02822      4.78193         0.034433     -0.005743      0.006891
     -1.85876      3.48068      8.67019         0.024018     -0.011855      0.006616
      2.23173     -3.39845      5.61238         0.021730     -0.019160      0.007176
     -5.05384     -1.69515      9.73710        -0.009404     -0.010301     -0.000349
     -4.23943     -3.35192      7.83658        -0.008612     -0.000140     -0.008227
     -3.36417     -0.84409      7.87423        -0.009957      0.000754      0.003012
     -1.78998      0.14960      9.78893        -0.009956      0.011174     -0.003819
     -1.77790      1.36901      2.45939        -0.013414      0.000023      0.008973
     -1.74596      1.14454      7.34971        -0.006555     -0.003622     -0.010582
     -0.91883      1.81269      4.90015         0.011371      0.001170     -0.002498
     -0.81599      3.51602      6.93489         0.006568     -0.004414      0.000533
     -0.75673     -1.32534      7.79480        -0.007383      0.000612      0.007036
     -0.53822     -1.03210     11.87574        -0.008393      0.004506     -0.007883
     -0.44931     -4.63755      4.77813         0.019251      0.120999     -0.000360
      0.69148     -3.50027      7.69604        -0.013035     -0.001699      0.008069
      0.82952      5.57383      6.66848        -0.004605     -0.001455     -0.008611
      0.78706      1.15753      2.91114        -0.003235     -0.002072     -0.005404
      0.90048     -1.84063      9.81176         0.003052      0.005450     -0.000973
      0.88139      1.45561      6.87310        -0.003149     -0.009939      0.008307
      1.46271     -4.94296      9.80600         0.009628     -0.000830     -0.000227
      1.91212     -1.18792      7.46421        -0.004165     -0.005233     -0.002173
      1.76632     -0.37561      4.86349        -0.005363     -0.016457     -0.002049
     -2.10783      1.07804     12.20629        -0.017209      0.002638     -0.005491
     -5.87597     -1.31107      7.24649        -0.012192     -0.000402      0.004592
     -1.76598      5.90649      7.25146         0.000209     -0.002483      0.000137
      3.37160      1.18083      3.37143        -0.008150     -0.004126      0.025684
      3.67151      0.90313      6.62099        -0.004755     -0.004374     -0.022306
      4.52221      3.40711      6.96071        -0.013595     -0.000928     -0.009426
     -4.63364     -1.81125      8.16811        -0.016366     -0.002541     -0.001397
     -1.89440     -0.23901      8.19759        -0.016379      0.002973     -0.003952
     -1.88778     -0.29831     11.35956        -0.016977      0.006692     -0.009559
     -0.68894      5.04962      6.40155        -0.007408     -0.006707     -0.003791
     -0.58426      1.94187      6.49198         0.001398     -0.008663     -0.003588
     -0.55050      1.96882      3.32280        -0.005415     -0.000043     -0.009232
      0.71933     -1.93117      8.20294        -0.010705      0.000179      0.000717
      0.74960     -1.92771     11.41648        -0.014989      0.001692     -0.004989
      0.85349     -5.00514      8.30844        -0.016225     -0.002470      0.011490
      2.03738      0.25668      3.40139        -0.014074     -0.010449      0.002268
      4.90610      1.88092      6.46984        -0.008566     -0.001651     -0.007923
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81513250 eV

  ML energy  without entropy=     -320.81513250  ML energy(sigma->0) =     -320.81513250

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.69866346 E(eV): -.32081513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1456  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22654   -14.14467   -14.51943     0.29610    -0.97524    -0.60434
  in kB     -28.32971   -28.16668   -28.91296     0.58964    -1.94202    -1.20344
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.329     -28.167     -28.913       0.590      -1.942      -1.203
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08856      0.24997      6.50767        -0.007386     -0.012276     -0.007202
      0.47640     -3.96588      4.79629         0.061073      0.026922      0.012589
      1.60638     -3.16326      4.73554         0.104544     -0.035463      0.028051
      1.39420     -2.02839      4.78213         0.034273     -0.005690      0.006901
     -1.85807      3.48033      8.67038         0.023956     -0.011733      0.006630
      2.23236     -3.39901      5.61258         0.021655     -0.019021      0.007191
     -5.05389     -1.69521      9.73710        -0.009407     -0.010314     -0.000363
     -4.23948     -3.35192      7.83653        -0.008565     -0.000163     -0.008225
     -3.36422     -0.84409      7.87424        -0.009947      0.000738      0.003005
     -1.79003      0.14967      9.78891        -0.009935      0.011164     -0.003825
     -1.77797      1.36901      2.45944        -0.013354      0.000034      0.008909
     -1.74600      1.14452      7.34965        -0.006569     -0.003615     -0.010568
     -0.91877      1.81269      4.90014         0.011290      0.001176     -0.002496
     -0.81595      3.51600      6.93489         0.006595     -0.004413      0.000530
     -0.75677     -1.32533      7.79484        -0.007381      0.000615      0.007014
     -0.53827     -1.03208     11.87570        -0.008393      0.004500     -0.007869
     -0.44921     -4.63689      4.77813         0.019494      0.120582     -0.000383
      0.69141     -3.50028      7.69608        -0.013022     -0.001686      0.008054
      0.82950      5.57382      6.66844        -0.004614     -0.001413     -0.008618
      0.78704      1.15752      2.91111        -0.003251     -0.002148     -0.005328
      0.90049     -1.84060      9.81175         0.003024      0.005452     -0.000966
      0.88137      1.45556      6.87315        -0.003171     -0.009974      0.008251
      1.46276     -4.94297      9.80600         0.009540     -0.000851     -0.000237
      1.91210     -1.18794      7.46419        -0.004162     -0.005250     -0.002171
      1.76629     -0.37570      4.86347        -0.005220     -0.016394     -0.002017
     -2.10792      1.07806     12.20626        -0.017137      0.002654     -0.005486
     -5.87604     -1.31107      7.24652        -0.012174     -0.000420      0.004580
     -1.76598      5.90648      7.25146         0.000190     -0.002527      0.000138
      3.37155      1.18081      3.37157        -0.008125     -0.004123      0.025486
      3.67149      0.90310      6.62086        -0.004724     -0.004370     -0.022152
      4.52213      3.40711      6.96066        -0.013578     -0.000923     -0.009412
     -4.63369     -1.81126      8.16811        -0.016336     -0.002584     -0.001414
     -1.89445     -0.23900      8.19758        -0.016372      0.002972     -0.003958
     -1.88784     -0.29829     11.35953        -0.016950      0.006713     -0.009568
     -0.68896      5.04960      6.40153        -0.007393     -0.006725     -0.003815
     -0.58425      1.94184      6.49197         0.001359     -0.008665     -0.003587
     -0.55052      1.96882      3.32278        -0.005398     -0.000076     -0.009197
      0.71930     -1.93117      8.20294        -0.010716      0.000185      0.000733
      0.74955     -1.92770     11.41646        -0.014990      0.001697     -0.004971
      0.85344     -5.00514      8.30847        -0.016195     -0.002465      0.011409
      2.03734      0.25665      3.40140        -0.013978     -0.010483      0.002252
      4.90607      1.88091      6.46982        -0.008552     -0.001641     -0.007892
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81546032 eV

  ML energy  without entropy=     -320.81546032  ML energy(sigma->0) =     -320.81546032

      MLFF:  cpu time      0.0134: real time      0.0256
     LOOP+:  cpu time      0.0134: real time      0.0256

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.70066198 E(eV): -.32081546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1457  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22769   -14.14662   -14.51722     0.29688    -0.97394    -0.60477
  in kB     -28.33202   -28.17057   -28.90856     0.59119    -1.93944    -1.20429
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.332     -28.170     -28.909       0.591      -1.939      -1.204
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08854      0.24993      6.50764        -0.007311     -0.012259     -0.007128
      0.47684     -3.96569      4.79639         0.061003      0.026885      0.012601
      1.60714     -3.16352      4.73574         0.104196     -0.035155      0.028091
      1.39520     -2.02856      4.78233         0.034114     -0.005638      0.006911
     -1.85737      3.47999      8.67057         0.023895     -0.011612      0.006644
      2.23299     -3.39957      5.61279         0.021580     -0.018882      0.007206
     -5.05394     -1.69526      9.73710        -0.009410     -0.010327     -0.000378
     -4.23952     -3.35192      7.83649        -0.008519     -0.000185     -0.008222
     -3.36428     -0.84408      7.87426        -0.009936      0.000721      0.002998
     -1.79008      0.14973      9.78889        -0.009914      0.011154     -0.003831
     -1.77804      1.36901      2.45949        -0.013294      0.000046      0.008844
     -1.74603      1.14450      7.34960        -0.006583     -0.003607     -0.010554
     -0.91871      1.81270      4.90013         0.011209      0.001182     -0.002494
     -0.81592      3.51597      6.93489         0.006621     -0.004413      0.000527
     -0.75681     -1.32533      7.79487        -0.007379      0.000618      0.006991
     -0.53831     -1.03205     11.87565        -0.008393      0.004495     -0.007854
     -0.44910     -4.63624      4.77812         0.019737      0.120165     -0.000406
      0.69134     -3.50029      7.69613        -0.013008     -0.001673      0.008040
      0.82947      5.57382      6.66839        -0.004624     -0.001372     -0.008624
      0.78702      1.15751      2.91108        -0.003267     -0.002223     -0.005252
      0.90051     -1.84057      9.81175         0.002996      0.005455     -0.000959
      0.88135      1.45550      6.87319        -0.003193     -0.010009      0.008195
      1.46282     -4.94297      9.80600         0.009453     -0.000872     -0.000247
      1.91208     -1.18797      7.46418        -0.004160     -0.005267     -0.002169
      1.76626     -0.37579      4.86346        -0.005077     -0.016330     -0.001985
     -2.10802      1.07807     12.20623        -0.017065      0.002669     -0.005481
     -5.87610     -1.31107      7.24654        -0.012155     -0.000437      0.004569
     -1.76598      5.90646      7.25146         0.000171     -0.002571      0.000138
      3.37151      1.18079      3.37171        -0.008100     -0.004120      0.025288
      3.67146      0.90308      6.62074        -0.004693     -0.004365     -0.021997
      4.52206      3.40710      6.96061        -0.013561     -0.000918     -0.009398
     -4.63374     -1.81126      8.16810        -0.016306     -0.002627     -0.001431
     -1.89450     -0.23899      8.19757        -0.016364      0.002971     -0.003964
     -1.88789     -0.29827     11.35950        -0.016922      0.006734     -0.009578
     -0.68898      5.04958      6.40152        -0.007378     -0.006742     -0.003839
     -0.58425      1.94182      6.49196         0.001319     -0.008667     -0.003586
     -0.55054      1.96882      3.32275        -0.005380     -0.000108     -0.009162
      0.71927     -1.93117      8.20294        -0.010728      0.000192      0.000748
      0.74950     -1.92770     11.41645        -0.014991      0.001701     -0.004953
      0.85339     -5.00515      8.30851        -0.016165     -0.002461      0.011328
      2.03730      0.25662      3.40140        -0.013882     -0.010516      0.002235
      4.90605      1.88090      6.46980        -0.008537     -0.001631     -0.007861
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81578689 eV

  ML energy  without entropy=     -320.81578689  ML energy(sigma->0) =     -320.81578689

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.70265858 E(eV): -.32081579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1458  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22884   -14.14856   -14.51501     0.29767    -0.97265    -0.60520
  in kB     -28.33431   -28.17443   -28.90415     0.59275    -1.93686    -1.20515
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.334     -28.174     -28.904       0.593      -1.937      -1.205
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08851      0.24989      6.50762        -0.007238     -0.012241     -0.007054
      0.47728     -3.96549      4.79648         0.060933      0.026847      0.012612
      1.60790     -3.16377      4.73594         0.103850     -0.034848      0.028130
      1.39619     -2.02872      4.78253         0.033956     -0.005585      0.006920
     -1.85667      3.47964      8.67076         0.023834     -0.011492      0.006658
      2.23362     -3.40012      5.61300         0.021505     -0.018744      0.007221
     -5.05399     -1.69532      9.73709        -0.009413     -0.010340     -0.000392
     -4.23957     -3.35192      7.83644        -0.008472     -0.000207     -0.008219
     -3.36433     -0.84408      7.87428        -0.009926      0.000705      0.002991
     -1.79014      0.14979      9.78887        -0.009893      0.011144     -0.003837
     -1.77811      1.36901      2.45954        -0.013234      0.000058      0.008780
     -1.74607      1.14448      7.34954        -0.006597     -0.003599     -0.010539
     -0.91864      1.81271      4.90011         0.011129      0.001187     -0.002492
     -0.81588      3.51595      6.93490         0.006647     -0.004413      0.000524
     -0.75685     -1.32533      7.79491        -0.007376      0.000620      0.006969
     -0.53836     -1.03203     11.87561        -0.008393      0.004489     -0.007839
     -0.44900     -4.63558      4.77812         0.019978      0.119748     -0.000429
      0.69127     -3.50030      7.69617        -0.012995     -0.001660      0.008025
      0.82945      5.57381      6.66834        -0.004633     -0.001330     -0.008630
      0.78701      1.15750      2.91105        -0.003282     -0.002297     -0.005178
      0.90053     -1.84054      9.81174         0.002969      0.005457     -0.000952
      0.88134      1.45545      6.87324        -0.003216     -0.010044      0.008140
      1.46287     -4.94298      9.80599         0.009365     -0.000894     -0.000257
      1.91205     -1.18800      7.46417        -0.004157     -0.005284     -0.002168
      1.76623     -0.37588      4.86345        -0.004936     -0.016266     -0.001953
     -2.10811      1.07809     12.20620        -0.016993      0.002684     -0.005477
     -5.87617     -1.31107      7.24657        -0.012136     -0.000455      0.004557
     -1.76598      5.90645      7.25147         0.000153     -0.002614      0.000139
      3.37146      1.18076      3.37185        -0.008074     -0.004118      0.025091
      3.67144      0.90306      6.62062        -0.004662     -0.004361     -0.021843
      4.52198      3.40710      6.96056        -0.013544     -0.000913     -0.009384
     -4.63379     -1.81127      8.16810        -0.016276     -0.002670     -0.001448
     -1.89455     -0.23898      8.19756        -0.016357      0.002971     -0.003969
     -1.88794     -0.29825     11.35947        -0.016894      0.006755     -0.009587
     -0.68901      5.04956      6.40151        -0.007363     -0.006759     -0.003862
     -0.58425      1.94179      6.49195         0.001280     -0.008668     -0.003585
     -0.55055      1.96882      3.32272        -0.005363     -0.000141     -0.009127
      0.71924     -1.93117      8.20294        -0.010739      0.000198      0.000764
      0.74946     -1.92769     11.41643        -0.014992      0.001706     -0.004935
      0.85334     -5.00516      8.30854        -0.016135     -0.002456      0.011247
      2.03725      0.25658      3.40141        -0.013787     -0.010548      0.002219
      4.90602      1.88090      6.46977        -0.008523     -0.001621     -0.007829
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81611222 eV

  ML energy  without entropy=     -320.81611222  ML energy(sigma->0) =     -320.81611222

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.70465328 E(eV): -.32081611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1459  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22999   -14.15049   -14.51279     0.29846    -0.97135    -0.60562
  in kB     -28.33658   -28.17827   -28.89973     0.59434    -1.93429    -1.20600
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.336     -28.178     -28.900       0.594      -1.934      -1.206
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08849      0.24985      6.50760        -0.007165     -0.012223     -0.006980
      0.47773     -3.96530      4.79657         0.060862      0.026809      0.012622
      1.60866     -3.16403      4.73615         0.103504     -0.034543      0.028168
      1.39719     -2.02889      4.78273         0.033798     -0.005533      0.006928
     -1.85598      3.47930      8.67096         0.023774     -0.011373      0.006672
      2.23425     -3.40067      5.61321         0.021430     -0.018606      0.007236
     -5.05404     -1.69538      9.73709        -0.009415     -0.010353     -0.000406
     -4.23962     -3.35192      7.83640        -0.008426     -0.000230     -0.008215
     -3.36439     -0.84408      7.87429        -0.009915      0.000688      0.002984
     -1.79019      0.14985      9.78885        -0.009872      0.011133     -0.003843
     -1.77819      1.36901      2.45959        -0.013174      0.000069      0.008716
     -1.74610      1.14446      7.34948        -0.006611     -0.003590     -0.010525
     -0.91858      1.81271      4.90010         0.011048      0.001193     -0.002490
     -0.81585      3.51592      6.93490         0.006673     -0.004412      0.000522
     -0.75689     -1.32532      7.79495        -0.007374      0.000623      0.006946
     -0.53840     -1.03200     11.87557        -0.008392      0.004484     -0.007824
     -0.44889     -4.63492      4.77812         0.020218      0.119331     -0.000451
      0.69120     -3.50031      7.69622        -0.012981     -0.001648      0.008010
      0.82942      5.57380      6.66830        -0.004643     -0.001289     -0.008637
      0.78699      1.15748      2.91102        -0.003298     -0.002371     -0.005104
      0.90054     -1.84051      9.81174         0.002940      0.005459     -0.000945
      0.88132      1.45539      6.87328        -0.003238     -0.010078      0.008085
      1.46292     -4.94298      9.80599         0.009278     -0.000915     -0.000267
      1.91203     -1.18803      7.46416        -0.004155     -0.005301     -0.002166
      1.76620     -0.37597      4.86344        -0.004796     -0.016202     -0.001921
     -2.10820      1.07810     12.20617        -0.016921      0.002699     -0.005472
     -5.87624     -1.31107      7.24659        -0.012116     -0.000473      0.004546
     -1.76598      5.90643      7.25147         0.000134     -0.002658      0.000139
      3.37142      1.18074      3.37199        -0.008049     -0.004116      0.024894
      3.67141      0.90303      6.62050        -0.004631     -0.004356     -0.021689
      4.52191      3.40709      6.96051        -0.013527     -0.000909     -0.009370
     -4.63384     -1.81128      8.16809        -0.016245     -0.002712     -0.001464
     -1.89460     -0.23897      8.19754        -0.016349      0.002970     -0.003975
     -1.88799     -0.29823     11.35944        -0.016866      0.006776     -0.009595
     -0.68903      5.04954      6.40150        -0.007348     -0.006777     -0.003885
     -0.58424      1.94176      6.49193         0.001240     -0.008669     -0.003583
     -0.55057      1.96882      3.32269        -0.005347     -0.000173     -0.009092
      0.71920     -1.93117      8.20295        -0.010750      0.000204      0.000779
      0.74941     -1.92769     11.41642        -0.014992      0.001710     -0.004917
      0.85329     -5.00517      8.30858        -0.016104     -0.002451      0.011167
      2.03721      0.25655      3.40142        -0.013692     -0.010579      0.002202
      4.90599      1.88089      6.46975        -0.008509     -0.001611     -0.007798
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81643631 eV

  ML energy  without entropy=     -320.81643631  ML energy(sigma->0) =     -320.81643631

      MLFF:  cpu time      0.0098: real time      0.0195
     LOOP+:  cpu time      0.0098: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.70664609 E(eV): -.32081644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1460  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23112   -14.15240   -14.51056     0.29926    -0.97007    -0.60605
  in kB     -28.33884   -28.18208   -28.89529     0.59593    -1.93172    -1.20685
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.339     -28.182     -28.895       0.596      -1.932      -1.207
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08847      0.24981      6.50757        -0.007093     -0.012205     -0.006905
      0.47817     -3.96510      4.79666         0.060791      0.026771      0.012633
      1.60941     -3.16429      4.73635         0.103160     -0.034239      0.028205
      1.39818     -2.02905      4.78293         0.033642     -0.005481      0.006936
     -1.85528      3.47897      8.67115         0.023713     -0.011255      0.006686
      2.23487     -3.40122      5.61342         0.021355     -0.018469      0.007250
     -5.05409     -1.69543      9.73709        -0.009418     -0.010365     -0.000419
     -4.23966     -3.35192      7.83635        -0.008379     -0.000252     -0.008211
     -3.36444     -0.84407      7.87431        -0.009904      0.000671      0.002976
     -1.79025      0.14991      9.78883        -0.009850      0.011122     -0.003849
     -1.77826      1.36901      2.45963        -0.013115      0.000081      0.008651
     -1.74614      1.14444      7.34942        -0.006624     -0.003582     -0.010510
     -0.91852      1.81272      4.90009         0.010968      0.001199     -0.002488
     -0.81581      3.51590      6.93490         0.006698     -0.004412      0.000520
     -0.75693     -1.32532      7.79499        -0.007371      0.000626      0.006923
     -0.53845     -1.03198     11.87552        -0.008391      0.004478     -0.007809
     -0.44878     -4.63427      4.77812         0.020456      0.118914     -0.000473
      0.69113     -3.50032      7.69626        -0.012967     -0.001635      0.007996
      0.82940      5.57379      6.66825        -0.004652     -0.001247     -0.008643
      0.78697      1.15747      2.91099        -0.003313     -0.002444     -0.005030
      0.90056     -1.84048      9.81173         0.002912      0.005462     -0.000939
      0.88130      1.45534      6.87333        -0.003260     -0.010111      0.008030
      1.46297     -4.94299      9.80599         0.009190     -0.000936     -0.000277
      1.91201     -1.18806      7.46415        -0.004152     -0.005318     -0.002164
      1.76617     -0.37606      4.86343        -0.004658     -0.016137     -0.001890
     -2.10830      1.07811     12.20614        -0.016849      0.002713     -0.005467
     -5.87630     -1.31108      7.24662        -0.012097     -0.000491      0.004534
     -1.76598      5.90642      7.25147         0.000116     -0.002701      0.000140
      3.37137      1.18072      3.37212        -0.008024     -0.004113      0.024698
      3.67138      0.90301      6.62038        -0.004600     -0.004351     -0.021534
      4.52184      3.40709      6.96046        -0.013509     -0.000904     -0.009356
     -4.63389     -1.81129      8.16809        -0.016215     -0.002754     -0.001481
     -1.89465     -0.23896      8.19753        -0.016341      0.002969     -0.003980
     -1.88805     -0.29821     11.35941        -0.016837      0.006797     -0.009604
     -0.68905      5.04951      6.40149        -0.007333     -0.006793     -0.003908
     -0.58424      1.94174      6.49192         0.001201     -0.008670     -0.003582
     -0.55059      1.96882      3.32266        -0.005330     -0.000205     -0.009057
      0.71917     -1.93117      8.20295        -0.010761      0.000210      0.000794
      0.74936     -1.92768     11.41640        -0.014993      0.001715     -0.004899
      0.85324     -5.00518      8.30861        -0.016074     -0.002447      0.011086
      2.03717      0.25652      3.40143        -0.013598     -0.010610      0.002184
      4.90597      1.88089      6.46972        -0.008495     -0.001601     -0.007766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81675917 eV

  ML energy  without entropy=     -320.81675917  ML energy(sigma->0) =     -320.81675917

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.70863700 E(eV): -.32081676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1461  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23225   -14.15430   -14.50832     0.30008    -0.96878    -0.60648
  in kB     -28.34108   -28.18586   -28.89083     0.59755    -1.92916    -1.20769
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.341     -28.186     -28.891       0.598      -1.929      -1.208
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08844      0.24977      6.50755        -0.007021     -0.012187     -0.006831
      0.47862     -3.96490      4.79675         0.060719      0.026733      0.012643
      1.61017     -3.16454      4.73656         0.102816     -0.033936      0.028241
      1.39917     -2.02921      4.78313         0.033486     -0.005429      0.006943
     -1.85458      3.47863      8.67135         0.023653     -0.011139      0.006700
      2.23550     -3.40177      5.61363         0.021280     -0.018332      0.007265
     -5.05415     -1.69549      9.73709        -0.009420     -0.010378     -0.000433
     -4.23971     -3.35192      7.83631        -0.008332     -0.000274     -0.008207
     -3.36450     -0.84407      7.87433        -0.009893      0.000655      0.002969
     -1.79030      0.14997      9.78880        -0.009828      0.011112     -0.003855
     -1.77833      1.36901      2.45968        -0.013055      0.000092      0.008587
     -1.74617      1.14442      7.34937        -0.006638     -0.003574     -0.010495
     -0.91846      1.81273      4.90007         0.010887      0.001205     -0.002486
     -0.81577      3.51588      6.93491         0.006723     -0.004411      0.000518
     -0.75697     -1.32532      7.79503        -0.007368      0.000629      0.006900
     -0.53850     -1.03195     11.87548        -0.008391      0.004472     -0.007794
     -0.44867     -4.63361      4.77812         0.020693      0.118497     -0.000495
      0.69106     -3.50033      7.69630        -0.012953     -0.001622      0.007981
      0.82937      5.57379      6.66820        -0.004661     -0.001206     -0.008649
      0.78695      1.15746      2.91096        -0.003328     -0.002517     -0.004958
      0.90057     -1.84045      9.81173         0.002884      0.005464     -0.000932
      0.88128      1.45528      6.87337        -0.003282     -0.010144      0.007976
      1.46302     -4.94299      9.80599         0.009103     -0.000958     -0.000287
      1.91199     -1.18809      7.46414        -0.004150     -0.005335     -0.002163
      1.76614     -0.37615      4.86342        -0.004521     -0.016072     -0.001859
     -2.10839      1.07813     12.20611        -0.016776      0.002728     -0.005462
     -5.87637     -1.31108      7.24664        -0.012077     -0.000509      0.004522
     -1.76598      5.90641      7.25147         0.000097     -0.002744      0.000140
      3.37133      1.18070      3.37226        -0.007998     -0.004111      0.024502
      3.67136      0.90299      6.62026        -0.004570     -0.004347     -0.021380
      4.52176      3.40708      6.96041        -0.013491     -0.000899     -0.009342
     -4.63394     -1.81130      8.16808        -0.016184     -0.002796     -0.001497
     -1.89470     -0.23896      8.19752        -0.016333      0.002969     -0.003985
     -1.88810     -0.29819     11.35938        -0.016809      0.006817     -0.009612
     -0.68908      5.04949      6.40147        -0.007318     -0.006810     -0.003930
     -0.58423      1.94171      6.49191         0.001161     -0.008671     -0.003580
     -0.55060      1.96882      3.32263        -0.005313     -0.000236     -0.009022
      0.71914     -1.93117      8.20295        -0.010773      0.000217      0.000809
      0.74932     -1.92768     11.41639        -0.014992      0.001719     -0.004881
      0.85319     -5.00518      8.30865        -0.016043     -0.002442      0.011005
      2.03712      0.25649      3.40143        -0.013505     -0.010640      0.002167
      4.90594      1.88088      6.46970        -0.008481     -0.001592     -0.007734
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81708079 eV

  ML energy  without entropy=     -320.81708079  ML energy(sigma->0) =     -320.81708079

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.71062604 E(eV): -.32081708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1462  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23337   -14.15619   -14.50608     0.30089    -0.96750    -0.60690
  in kB     -28.34331   -28.18963   -28.88637     0.59918    -1.92660    -1.20854
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.343     -28.189     -28.886       0.599      -1.927      -1.208
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08842      0.24973      6.50753        -0.006950     -0.012168     -0.006757
      0.47906     -3.96471      4.79684         0.060647      0.026694      0.012652
      1.61093     -3.16479      4.73676         0.102473     -0.033635      0.028276
      1.40016     -2.02937      4.78334         0.033332     -0.005377      0.006950
     -1.85389      3.47830      8.67154         0.023593     -0.011023      0.006713
      2.23613     -3.40231      5.61384         0.021205     -0.018195      0.007280
     -5.05420     -1.69555      9.73709        -0.009422     -0.010391     -0.000446
     -4.23976     -3.35193      7.83626        -0.008285     -0.000295     -0.008203
     -3.36455     -0.84406      7.87434        -0.009881      0.000638      0.002962
     -1.79036      0.15003      9.78878        -0.009806      0.011100     -0.003861
     -1.77840      1.36901      2.45973        -0.012995      0.000104      0.008523
     -1.74621      1.14440      7.34931        -0.006651     -0.003565     -0.010480
     -0.91840      1.81273      4.90006         0.010807      0.001210     -0.002483
     -0.81574      3.51585      6.93491         0.006748     -0.004410      0.000517
     -0.75701     -1.32531      7.79507        -0.007365      0.000633      0.006876
     -0.53854     -1.03193     11.87544        -0.008390      0.004466     -0.007778
     -0.44856     -4.63296      4.77811         0.020929      0.118080     -0.000516
      0.69099     -3.50033      7.69635        -0.012938     -0.001610      0.007966
      0.82935      5.57378      6.66815        -0.004671     -0.001165     -0.008654
      0.78693      1.15745      2.91093        -0.003343     -0.002588     -0.004886
      0.90059     -1.84042      9.81172         0.002856      0.005466     -0.000925
      0.88127      1.45523      6.87342        -0.003304     -0.010176      0.007922
      1.46307     -4.94300      9.80599         0.009015     -0.000979     -0.000297
      1.91196     -1.18812      7.46412        -0.004147     -0.005352     -0.002161
      1.76612     -0.37624      4.86341        -0.004386     -0.016007     -0.001828
     -2.10848      1.07814     12.20608        -0.016704      0.002743     -0.005457
      2.07232     -1.31113     12.14810        -0.012057     -0.000527      0.004510
     -1.76597      5.90639      7.25147         0.000078     -0.002786      0.000141
      3.37129      1.18067      3.37240        -0.007973     -0.004109      0.024306
      3.67133      0.90296      6.62014        -0.004540     -0.004342     -0.021226
      4.52169      3.40708      6.96036        -0.013473     -0.000894     -0.009327
     -4.63399     -1.81131      8.16808        -0.016153     -0.002838     -0.001512
     -1.89475     -0.23895      8.19751        -0.016325      0.002968     -0.003991
     -1.88815     -0.29817     11.35935        -0.016780      0.006838     -0.009620
     -0.68910      5.04947      6.40146        -0.007303     -0.006827     -0.003952
     -0.58423      1.94168      6.49190         0.001122     -0.008671     -0.003578
     -0.55062      1.96882      3.32260        -0.005296     -0.000268     -0.008988
      0.71910     -1.93116      8.20295        -0.010784      0.000223      0.000824
      0.74927     -1.92767     11.41637        -0.014992      0.001723     -0.004863
      0.85314     -5.00519      8.30868        -0.016012     -0.002438      0.010925
      2.03708      0.25645      3.40144        -0.013412     -0.010670      0.002149
      4.90591      1.88088      6.46967        -0.008467     -0.001582     -0.007702
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81740120 eV

  ML energy  without entropy=     -320.81740120  ML energy(sigma->0) =     -320.81740120

      MLFF:  cpu time      0.0114: real time      0.0120
     LOOP+:  cpu time      0.0114: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.71261321 E(eV): -.32081740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1463  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23448   -14.15807   -14.50383     0.30172    -0.96622    -0.60732
  in kB     -28.34552   -28.19336   -28.88189     0.60082    -1.92405    -1.20938
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.345     -28.193     -28.882       0.601      -1.924      -1.209
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08840      0.24969      6.50750        -0.006880     -0.012149     -0.006683
      0.47951     -3.96451      4.79694         0.060575      0.026656      0.012661
      1.61169     -3.16504      4.73697         0.102131     -0.033336      0.028309
      1.40115     -2.02953      4.78354         0.033178     -0.005325      0.006957
     -1.85319      3.47797      8.67174         0.023534     -0.010909      0.006727
      2.23676     -3.40285      5.61406         0.021130     -0.018059      0.007295
     -5.05425     -1.69560      9.73708        -0.009424     -0.010403     -0.000459
     -4.23980     -3.35193      7.83622        -0.008237     -0.000317     -0.008198
     -3.36460     -0.84406      7.87436        -0.009870      0.000622      0.002956
     -1.79041      0.15009      9.78876        -0.009784      0.011089     -0.003867
     -1.77848      1.36901      2.45978        -0.012935      0.000115      0.008460
     -1.74625      1.14439      7.34925        -0.006665     -0.003557     -0.010465
     -0.91834      1.81274      4.90004         0.010728      0.001216     -0.002481
     -0.81570      3.51583      6.93491         0.006772     -0.004410      0.000515
     -0.75705     -1.32531      7.79510        -0.007362      0.000636      0.006853
     -0.53859     -1.03190     11.87540        -0.008389      0.004460     -0.007763
     -0.44845     -4.63230      4.77811         0.021163      0.117663     -0.000537
      0.69091     -3.50034      7.69639        -0.012924     -0.001597      0.007951
      0.82932      5.57377      6.66811        -0.004680     -0.001123     -0.008660
      0.78692      1.15743      2.91091        -0.003358     -0.002659     -0.004815
      0.90061     -1.84039      9.81172         0.002828      0.005468     -0.000919
      0.88125      1.45517      6.87346        -0.003326     -0.010207      0.007869
      1.46312     -4.94300      9.80599         0.008927     -0.001000     -0.000306
      1.91194     -1.18815      7.46411        -0.004145     -0.005368     -0.002160
      1.76609     -0.37632      4.86340        -0.004252     -0.015941     -0.001798
     -2.10858      1.07816     12.20605        -0.016631      0.002758     -0.005452
      2.07225     -1.31113     12.14813        -0.012037     -0.000545      0.004499
     -1.76597      5.90638      7.25147         0.000060     -0.002828      0.000142
      3.37124      1.18065      3.37253        -0.007947     -0.004107      0.024111
      3.67131      0.90294      6.62002        -0.004510     -0.004338     -0.021072
      4.52161      3.40707      6.96030        -0.013455     -0.000889     -0.009313
     -4.63404     -1.81131      8.16807        -0.016121     -0.002880     -0.001528
     -1.89480     -0.23894      8.19749        -0.016316      0.002967     -0.003996
     -1.88821     -0.29814     11.35932        -0.016750      0.006858     -0.009628
     -0.68912      5.04945      6.40145        -0.007289     -0.006843     -0.003974
     -0.58423      1.94166      6.49189         0.001082     -0.008671     -0.003576
     -0.55064      1.96882      3.32258        -0.005280     -0.000299     -0.008953
      0.71907     -1.93116      8.20296        -0.010794      0.000229      0.000839
      0.74922     -1.92767     11.41636        -0.014991      0.001727     -0.004846
      0.85309     -5.00520      8.30872        -0.015981     -0.002433      0.010844
      2.03704      0.25642      3.40145        -0.013319     -0.010698      0.002130
      4.90589      1.88087      6.46965        -0.008454     -0.001573     -0.007670
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81772039 eV

  ML energy  without entropy=     -320.81772039  ML energy(sigma->0) =     -320.81772039

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.71459851 E(eV): -.32081772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1464  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23561   -14.15994   -14.50158     0.30257    -0.96494    -0.60774
  in kB     -28.34777   -28.19709   -28.87741     0.60251    -1.92152    -1.21020
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.348     -28.197     -28.877       0.602      -1.922      -1.210
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08837      0.24965      6.50748        -0.006811     -0.012130     -0.006608
      0.47996     -3.96431      4.79703         0.060502      0.026617      0.012670
      1.61244     -3.16529      4.73718         0.101790     -0.033037      0.028342
      1.40213     -2.02969      4.78375         0.033029     -0.005275      0.006961
     -1.85249      3.47764      8.67194         0.023475     -0.010795      0.006740
      2.23738     -3.40339      5.61427         0.021055     -0.017923      0.007309
     -5.05430     -1.69566      9.73708        -0.009425     -0.010416     -0.000473
     -4.23985     -3.35193      7.83617        -0.008190     -0.000339     -0.008194
     -3.36466     -0.84406      7.87438        -0.009858      0.000605      0.002949
     -1.79046      0.15015      9.78874        -0.009762      0.011078     -0.003872
     -1.77855      1.36901      2.45983        -0.012876      0.000127      0.008396
     -1.74628      1.14437      7.34919        -0.006678     -0.003548     -0.010449
     -0.91828      1.81275      4.90003         0.010648      0.001222     -0.002479
     -0.81566      3.51580      6.93491         0.006796     -0.004409      0.000514
     -0.75709     -1.32531      7.79514        -0.007359      0.000639      0.006829
     -0.53864     -1.03188     11.87535        -0.008387      0.004454     -0.007747
     -0.44833     -4.63165      4.77811         0.021396      0.117245     -0.000557
      0.69084     -3.50035      7.69644        -0.012909     -0.001585      0.007936
      0.82929      5.57377      6.66806        -0.004689     -0.001082     -0.008665
      0.78690      1.15742      2.91088        -0.003372     -0.002729     -0.004744
      0.90062     -1.84036      9.81171         0.002800      0.005471     -0.000912
      0.88123      1.45512      6.87350        -0.003348     -0.010238      0.007815
      1.46317     -4.94301      9.80599         0.008840     -0.001022     -0.000316
      1.91192     -1.18818      7.46410        -0.004142     -0.005384     -0.002159
      1.76607     -0.37641      4.86339        -0.004119     -0.015875     -0.001767
     -2.10867      1.07817     12.20602        -0.016558      0.002773     -0.005446
      2.07219     -1.31114     12.14815        -0.012017     -0.000563      0.004487
     -1.76597      5.90636      7.25147         0.000041     -0.002871      0.000143
      3.37120      1.18063      3.37267        -0.007921     -0.004105      0.023916
      3.67128      0.90291      6.61991        -0.004484     -0.004331     -0.020917
      4.52154      3.40707      6.96025        -0.013437     -0.000885     -0.009298
     -4.63410     -1.81132      8.16807        -0.016090     -0.002922     -0.001543
     -1.89486     -0.23893      8.19748        -0.016308      0.002967     -0.004001
     -1.88826     -0.29812     11.35929        -0.016721      0.006878     -0.009636
     -0.68915      5.04943      6.40144        -0.007274     -0.006859     -0.003995
     -0.58422      1.94163      6.49188         0.001042     -0.008671     -0.003574
     -0.55065      1.96882      3.32255        -0.005263     -0.000330     -0.008918
      0.71903     -1.93116      8.20296        -0.010805      0.000235      0.000853
      0.74918     -1.92766     11.41634        -0.014990      0.001731     -0.004828
      0.85304     -5.00521      8.30875        -0.015950     -0.002428      0.010764
      2.03699      0.25639      3.40145        -0.013227     -0.010726      0.002111
      4.90586      1.88087      6.46962        -0.008440     -0.001564     -0.007638
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81803837 eV

  ML energy  without entropy=     -320.81803837  ML energy(sigma->0) =     -320.81803837

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.71658197 E(eV): -.32081804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1465  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23670   -14.16179   -14.49932     0.30341    -0.96367    -0.60816
  in kB     -28.34995   -28.20077   -28.87290     0.60419    -1.91898    -1.21104
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.350     -28.201     -28.873       0.604      -1.919      -1.211
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08835      0.24961      6.50746        -0.006742     -0.012110     -0.006534
      0.48041     -3.96412      4.79712         0.060428      0.026579      0.012679
      1.61320     -3.16554      4.73739         0.101450     -0.032741      0.028373
      1.40312     -2.02985      4.78395         0.032876     -0.005223      0.006966
     -1.85180      3.47732      8.67213         0.023416     -0.010683      0.006754
      2.23801     -3.40393      5.61449         0.020980     -0.017788      0.007324
     -5.05435     -1.69572      9.73708        -0.009427     -0.010428     -0.000486
     -4.23989     -3.35193      7.83613        -0.008143     -0.000360     -0.008188
     -3.36471     -0.84405      7.87439        -0.009846      0.000589      0.002942
     -1.79052      0.15022      9.78872        -0.009739      0.011066     -0.003878
     -1.77862      1.36901      2.45987        -0.012816      0.000138      0.008332
     -1.74632      1.14435      7.34913        -0.006692     -0.003539     -0.010433
     -0.91822      1.81275      4.90002         0.010568      0.001227     -0.002476
     -0.81562      3.51578      6.93492         0.006820     -0.004408      0.000513
     -0.75714     -1.32530      7.79518        -0.007356      0.000643      0.006806
     -0.53868     -1.03185     11.87531        -0.008386      0.004448     -0.007731
     -0.44821     -4.63099      4.77811         0.021628      0.116828     -0.000577
      0.69077     -3.50036      7.69648        -0.012895     -0.001572      0.007920
      0.82927      5.57376      6.66801        -0.004698     -0.001041     -0.008670
      0.78688      1.15740      2.91085        -0.003387     -0.002798     -0.004674
      0.90064     -1.84033      9.81171         0.002771      0.005473     -0.000905
      0.88121      1.45506      6.87355        -0.003370     -0.010269      0.007763
      1.46322     -4.94301      9.80598         0.008752     -0.001043     -0.000325
      1.91189     -1.18821      7.46409        -0.004140     -0.005401     -0.002157
      1.76604     -0.37650      4.86338        -0.003987     -0.015809     -0.001737
     -2.10876      1.07819     12.20599        -0.016485      0.002787     -0.005441
      2.07212     -1.31114     12.14818        -0.011996     -0.000581      0.004475
     -1.76597      5.90635      7.25147         0.000022     -0.002912      0.000143
      3.37115      1.18061      3.37280        -0.007896     -0.004104      0.023722
      3.67126      0.90289      6.61979        -0.004454     -0.004326     -0.020763
      4.52146      3.40706      6.96020        -0.013419     -0.000880     -0.009283
     -4.63415     -1.81133      8.16806        -0.016058     -0.002963     -0.001558
     -1.89491     -0.23892      8.19747        -0.016299      0.002966     -0.004006
     -1.88831     -0.29810     11.35926        -0.016691      0.006898     -0.009643
     -0.68917      5.04941      6.40143        -0.007260     -0.006875     -0.004016
     -0.58422      1.94160      6.49187         0.001003     -0.008670     -0.003572
     -0.55067      1.96882      3.32252        -0.005247     -0.000361     -0.008883
      0.71900     -1.93116      8.20296        -0.010816      0.000241      0.000867
      0.74913     -1.92765     11.41632        -0.014989      0.001734     -0.004810
      0.85299     -5.00521      8.30879        -0.015919     -0.002424      0.010683
      2.03695      0.25635      3.40146        -0.013136     -0.010754      0.002092
      4.90583      1.88086      6.46960        -0.008427     -0.001555     -0.007606
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81835515 eV

  ML energy  without entropy=     -320.81835515  ML energy(sigma->0) =     -320.81835515

      MLFF:  cpu time      0.0099: real time      0.0156
     LOOP+:  cpu time      0.0099: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.71856360 E(eV): -.32081836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1466  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23779   -14.16363   -14.49705     0.30426    -0.96240    -0.60857
  in kB     -28.35212   -28.20443   -28.86838     0.60588    -1.91645    -1.21187
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.352     -28.204     -28.868       0.606      -1.916      -1.212
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08833      0.24957      6.50744        -0.006674     -0.012091     -0.006460
      0.48085     -3.96392      4.79722         0.060355      0.026540      0.012687
      1.61396     -3.16579      4.73760         0.101111     -0.032447      0.028403
      1.40410     -2.03001      4.78416         0.032725     -0.005171      0.006971
     -1.85110      3.47700      8.67233         0.023357     -0.010572      0.006767
      2.23864     -3.40446      5.61470         0.020905     -0.017653      0.007338
     -5.05441     -1.69578      9.73708        -0.009428     -0.010441     -0.000498
     -4.23994     -3.35193      7.83608        -0.008095     -0.000381     -0.008183
     -3.36477     -0.84405      7.87441        -0.009834      0.000572      0.002935
     -1.79057      0.15028      9.78870        -0.009716      0.011054     -0.003883
     -1.77869      1.36902      2.45992        -0.012757      0.000149      0.008269
     -1.74636      1.14433      7.34908        -0.006705     -0.003530     -0.010418
     -0.91816      1.81276      4.90000         0.010489      0.001233     -0.002473
     -0.81559      3.51575      6.93492         0.006843     -0.004406      0.000513
     -0.75718     -1.32530      7.79522        -0.007353      0.000646      0.006782
     -0.53873     -1.03183     11.87527        -0.008384      0.004442     -0.007715
     -0.44810     -4.63034      4.77810         0.021858      0.116411     -0.000597
      0.69070     -3.50037      7.69652        -0.012880     -0.001560      0.007905
      0.82924      5.57375      6.66796        -0.004707     -0.001000     -0.008675
      0.78686      1.15739      2.91083        -0.003401     -0.002867     -0.004605
      0.90065     -1.84030      9.81170         0.002743      0.005475     -0.000899
      0.88119      1.45500      6.87359        -0.003392     -0.010299      0.007711
      1.46327     -4.94302      9.80598         0.008665     -0.001064     -0.000335
      1.91187     -1.18824      7.46408        -0.004137     -0.005417     -0.002156
      1.76602     -0.37659      4.86337        -0.003857     -0.015743     -0.001708
     -2.10885      1.07821     12.20595        -0.016412      0.002802     -0.005435
      2.07205     -1.31114     12.14820        -0.011975     -0.000599      0.004463
     -1.76597      5.90633      7.25147         0.000004     -0.002954      0.000144
      3.37111      1.18058      3.37294        -0.007870     -0.004102      0.023528
      3.67123      0.90287      6.61967        -0.004425     -0.004321     -0.020609
      4.52139      3.40706      6.96015        -0.013401     -0.000875     -0.009268
     -4.63420     -1.81134      8.16806        -0.016026     -0.003004     -0.001573
     -1.89496     -0.23891      8.19746        -0.016290      0.002965     -0.004011
     -1.88836     -0.29808     11.35923        -0.016661      0.006917     -0.009651
     -0.68919      5.04939      6.40141        -0.007245     -0.006890     -0.004036
     -0.58422      1.94157      6.49186         0.000963     -0.008670     -0.003569
     -0.55069      1.96882      3.32249        -0.005231     -0.000391     -0.008849
      0.71897     -1.93116      8.20296        -0.010827      0.000248      0.000881
      0.74908     -1.92765     11.41631        -0.014988      0.001738     -0.004792
      0.85294     -5.00522      8.30882        -0.015887     -0.002419      0.010603
      2.03691      0.25632      3.40147        -0.013045     -0.010780      0.002073
      4.90581      1.88086      6.46958        -0.008414     -0.001546     -0.007573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81867072 eV

  ML energy  without entropy=     -320.81867072  ML energy(sigma->0) =     -320.81867072

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.72054339 E(eV): -.32081867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1467  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23887   -14.16545   -14.49477     0.30512    -0.96113    -0.60899
  in kB     -28.35427   -28.20807   -28.86386     0.60759    -1.91392    -1.21270
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.354     -28.208     -28.864       0.608      -1.914      -1.213
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08830      0.24953      6.50742        -0.006607     -0.012071     -0.006386
      0.48130     -3.96372      4.79731         0.060281      0.026501      0.012694
      1.61471     -3.16603      4.73781         0.100774     -0.032153      0.028432
      1.40508     -2.03017      4.78437         0.032574     -0.005119      0.006975
     -1.85040      3.47668      8.67254         0.023299     -0.010462      0.006780
      2.23926     -3.40500      5.61492         0.020830     -0.017518      0.007353
     -5.05446     -1.69584      9.73707        -0.009429     -0.010453     -0.000511
     -4.23998     -3.35193      7.83603        -0.008048     -0.000403     -0.008177
     -3.36482     -0.84405      7.87443        -0.009821      0.000555      0.002928
     -1.79063      0.15034      9.78868        -0.009694      0.011043     -0.003888
     -1.77876      1.36902      2.45997        -0.012698      0.000161      0.008205
     -1.74640      1.14431      7.34902        -0.006718     -0.003521     -0.010401
     -0.91810      1.81277      4.89999         0.010410      0.001238     -0.002471
     -0.81555      3.51573      6.93492         0.006866     -0.004405      0.000512
     -0.75722     -1.32530      7.79526        -0.007349      0.000649      0.006758
     -0.53878     -1.03181     11.87522        -0.008383      0.004435     -0.007699
     -0.44798     -4.62968      4.77810         0.022086      0.115993     -0.000617
      0.69063     -3.50038      7.69657        -0.012865     -0.001547      0.007890
      0.82922      5.57375      6.66791        -0.004716     -0.000959     -0.008680
      0.78684      1.15737      2.91080        -0.003416     -0.002935     -0.004536
      0.90067     -1.84027      9.81170         0.002715      0.005477     -0.000893
      0.88117      1.45494      6.87364        -0.003413     -0.010328      0.007659
      1.46332     -4.94302      9.80598         0.008577     -0.001085     -0.000344
      1.91185     -1.18827      7.46406        -0.004135     -0.005432     -0.002155
      1.76600     -0.37668      4.86336        -0.003728     -0.015676     -0.001678
     -2.10895      1.07822     12.20592        -0.016339      0.002816     -0.005430
      2.07199     -1.31115     12.14823        -0.011954     -0.000617      0.004450
     -1.76597      5.90631      7.25147        -0.000015     -0.002995      0.000145
      3.37106      1.18056      3.37307        -0.007844     -0.004101      0.023335
      3.67121      0.90284      6.61956        -0.004396     -0.004316     -0.020456
      4.52131      3.40705      6.96010        -0.013382     -0.000871     -0.009253
     -4.63425     -1.81135      8.16805        -0.015994     -0.003045     -0.001588
     -1.89501     -0.23890      8.19744        -0.016280      0.002965     -0.004015
     -1.88842     -0.29806     11.35920        -0.016631      0.006937     -0.009658
     -0.68921      5.04936      6.40140        -0.007231     -0.006906     -0.004056
     -0.58421      1.94155      6.49184         0.000923     -0.008669     -0.003567
     -0.55070      1.96882      3.32246        -0.005214     -0.000422     -0.008814
      0.71893     -1.93116      8.20297        -0.010837      0.000254      0.000895
      0.74903     -1.92764     11.41629        -0.014986      0.001742     -0.004774
      0.85289     -5.00523      8.30885        -0.015856     -0.002415      0.010523
      2.03687      0.25628      3.40147        -0.012955     -0.010806      0.002053
      4.90578      1.88085      6.46955        -0.008401     -0.001537     -0.007541
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81898509 eV

  ML energy  without entropy=     -320.81898509  ML energy(sigma->0) =     -320.81898509

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.72252135 E(eV): -.32081899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1468  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23994   -14.16726   -14.49249     0.30598    -0.95986    -0.60941
  in kB     -28.35641   -28.21168   -28.85931     0.60931    -1.91140    -1.21353
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.356     -28.212     -28.859       0.609      -1.911      -1.213
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08828      0.24949      6.50739        -0.006540     -0.012050     -0.006312
      0.48175     -3.96352      4.79741         0.060207      0.026462      0.012701
      1.61547     -3.16627      4.73802         0.100437     -0.031862      0.028461
      1.40606     -2.03032      4.78457         0.032424     -0.005067      0.006979
     -1.84970      3.47636      8.67274         0.023241     -0.010353      0.006793
      2.23989     -3.40552      5.61514         0.020755     -0.017384      0.007367
     -5.05451     -1.69589      9.73707        -0.009430     -0.010465     -0.000523
     -4.24003     -3.35194      7.83599        -0.008000     -0.000424     -0.008171
     -3.36488     -0.84404      7.87444        -0.009809      0.000539      0.002921
     -1.79068      0.15040      9.78865        -0.009670      0.011030     -0.003893
     -1.77884      1.36902      2.46001        -0.012638      0.000172      0.008142
     -1.74643      1.14429      7.34896        -0.006731     -0.003511     -0.010385
     -0.91804      1.81277      4.89998         0.010331      0.001244     -0.002468
     -0.81551      3.51570      6.93493         0.006889     -0.004404      0.000512
     -0.75726     -1.32529      7.79529        -0.007346      0.000653      0.006734
     -0.53882     -1.03178     11.87518        -0.008381      0.004429     -0.007683
     -0.44785     -4.62903      4.77810         0.022314      0.115576     -0.000636
      0.69055     -3.50039      7.69661        -0.012850     -0.001535      0.007874
      0.82919      5.57374      6.66786        -0.004725     -0.000918     -0.008685
      0.78682      1.15736      2.91077        -0.003430     -0.003002     -0.004469
      0.90069     -1.84024      9.81169         0.002686      0.005479     -0.000886
      0.88115      1.45489      6.87368        -0.003435     -0.010357      0.007607
      1.46337     -4.94303      9.80598         0.008489     -0.001107     -0.000353
      1.91183     -1.18830      7.46405        -0.004132     -0.005448     -0.002154
      1.76598     -0.37677      4.86335        -0.003601     -0.015609     -0.001649
     -2.10904      1.07824     12.20589        -0.016266      0.002831     -0.005424
      2.07192     -1.31115     12.14825        -0.011933     -0.000635      0.004438
     -1.76597      5.90630      7.25147        -0.000034     -0.003036      0.000146
      3.37102      1.18054      3.37320        -0.007818     -0.004099      0.023142
      3.67118      0.90282      6.61944        -0.004367     -0.004311     -0.020302
      4.52124      3.40705      6.96004        -0.013363     -0.000866     -0.009238
     -4.63430     -1.81136      8.16805        -0.015962     -0.003086     -0.001602
     -1.89506     -0.23889      8.19743        -0.016271      0.002964     -0.004020
     -1.88847     -0.29803     11.35917        -0.016601      0.006956     -0.009665
     -0.68924      5.04934      6.40139        -0.007217     -0.006921     -0.004076
     -0.58421      1.94152      6.49183         0.000884     -0.008668     -0.003564
     -0.55072      1.96881      3.32243        -0.005198     -0.000452     -0.008779
      0.71890     -1.93116      8.20297        -0.010848      0.000260      0.000909
      0.74899     -1.92764     11.41628        -0.014984      0.001745     -0.004757
      0.85284     -5.00524      8.30889        -0.015824     -0.002410      0.010443
      2.03683      0.25625      3.40148        -0.012866     -0.010832      0.002033
      4.90575      1.88085      6.46953        -0.008388     -0.001529     -0.007508
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81929828 eV

  ML energy  without entropy=     -320.81929828  ML energy(sigma->0) =     -320.81929828

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.72449750 E(eV): -.32081930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1469  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24101   -14.16906   -14.49021     0.30686    -0.95860    -0.60982
  in kB     -28.35853   -28.21526   -28.85476     0.61105    -1.90889    -1.21436
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.358     -28.215     -28.855       0.611      -1.909      -1.214
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08826      0.24945      6.50737        -0.006474     -0.012030     -0.006238
      0.48220     -3.96333      4.79750         0.060132      0.026422      0.012708
      1.61622     -3.16651      4.73823         0.100101     -0.031571      0.028488
      1.40704     -2.03048      4.78478         0.032275     -0.005016      0.006982
     -1.84900      3.47604      8.67294         0.023184     -0.010245      0.006806
      2.24051     -3.40605      5.61536         0.020680     -0.017250      0.007382
     -5.05456     -1.69595      9.73707        -0.009430     -0.010477     -0.000536
     -4.24008     -3.35194      7.83594        -0.007952     -0.000445     -0.008165
     -3.36493     -0.84404      7.87446        -0.009797      0.000522      0.002915
     -1.79074      0.15046      9.78863        -0.009647      0.011018     -0.003899
     -1.77891      1.36902      2.46006        -0.012579      0.000183      0.008079
     -1.74647      1.14427      7.34890        -0.006744     -0.003502     -0.010369
     -0.91798      1.81278      4.89996         0.010252      0.001250     -0.002466
     -0.81547      3.51568      6.93493         0.006911     -0.004402      0.000512
     -0.75730     -1.32529      7.79533        -0.007342      0.000657      0.006709
     -0.53887     -1.03176     11.87514        -0.008379      0.004422     -0.007667
     -0.44773     -4.62838      4.77809         0.022540      0.115158     -0.000655
      0.69048     -3.50040      7.69666        -0.012835     -0.001522      0.007859
      0.82916      5.57374      6.66782        -0.004734     -0.000877     -0.008689
      0.78680      1.15734      2.91075        -0.003444     -0.003069     -0.004401
      0.90070     -1.84021      9.81169         0.002658      0.005481     -0.000880
      0.88114      1.45483      6.87372        -0.003457     -0.010385      0.007556
      1.46342     -4.94303      9.80598         0.008402     -0.001128     -0.000362
      1.91180     -1.18833      7.46404        -0.004130     -0.005464     -0.002153
      1.76596     -0.37686      4.86334        -0.003474     -0.015541     -0.001620
     -2.10913      1.07825     12.20586        -0.016192      0.002845     -0.005419
      2.07185     -1.31115     12.14828        -0.011912     -0.000654      0.004426
     -1.76597      5.90628      7.25147        -0.000053     -0.003077      0.000147
      3.37098      1.18051      3.37333        -0.007792     -0.004098      0.022950
      3.67116      0.90279      6.61932        -0.004339     -0.004305     -0.020149
      4.52116      3.40704      6.95999        -0.013344     -0.000861     -0.009223
     -4.63435     -1.81137      8.16804        -0.015929     -0.003127     -0.001616
     -1.89511     -0.23888      8.19742        -0.016261      0.002964     -0.004025
     -1.88852     -0.29801     11.35914        -0.016570      0.006975     -0.009671
     -0.68926      5.04932      6.40137        -0.007202     -0.006936     -0.004095
     -0.58421      1.94149      6.49182         0.000844     -0.008666     -0.003561
     -0.55074      1.96881      3.32241        -0.005182     -0.000482     -0.008745
      0.71886     -1.93116      8.20297        -0.010858      0.000266      0.000922
      0.74894     -1.92763     11.41626        -0.014982      0.001748     -0.004739
      0.85279     -5.00524      8.30892        -0.015792     -0.002406      0.010363
      2.03679      0.25621      3.40149        -0.012777     -0.010856      0.002013
      4.90572      1.88084      6.46950        -0.008376     -0.001520     -0.007476
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81961028 eV

  ML energy  without entropy=     -320.81961028  ML energy(sigma->0) =     -320.81961028

      MLFF:  cpu time      0.0102: real time      0.0127
     LOOP+:  cpu time      0.0102: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.72647185 E(eV): -.32081961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1470  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24207   -14.17085   -14.48792     0.30774    -0.95734    -0.61024
  in kB     -28.36064   -28.21883   -28.85020     0.61281    -1.90638    -1.21518
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.360     -28.219     -28.850       0.613      -1.906      -1.215
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08824      0.24941      6.50735        -0.006409     -0.012009     -0.006164
      0.48266     -3.96313      4.79760         0.060057      0.026383      0.012714
      1.61698     -3.16675      4.73845         0.099766     -0.031282      0.028514
      1.40802     -2.03063      4.78499         0.032127     -0.004966      0.006985
     -1.84830      3.47573      8.67314         0.023127     -0.010139      0.006819
      2.24114     -3.40658      5.61558         0.020605     -0.017117      0.007396
     -5.05462     -1.69601      9.73706        -0.009431     -0.010489     -0.000548
     -4.24012     -3.35194      7.83590        -0.007904     -0.000466     -0.008158
     -3.36499     -0.84404      7.87447        -0.009784      0.000506      0.002908
     -1.79079      0.15052      9.78861        -0.009624      0.011006     -0.003904
     -1.77898      1.36902      2.46010        -0.012520      0.000194      0.008016
     -1.74651      1.14425      7.34884        -0.006757     -0.003492     -0.010352
     -0.91793      1.81279      4.89995         0.010174      0.001255     -0.002463
     -0.81543      3.51565      6.93493         0.006933     -0.004401      0.000513
     -0.75734     -1.32529      7.79537        -0.007338      0.000660      0.006685
     -0.53892     -1.03173     11.87509        -0.008377      0.004416     -0.007650
     -0.44761     -4.62773      4.77809         0.022764      0.114741     -0.000673
      0.69041     -3.50041      7.69670        -0.012820     -0.001510      0.007843
      0.82914      5.57373      6.66777        -0.004743     -0.000836     -0.008693
      0.78678      1.15732      2.91072        -0.003457     -0.003135     -0.004335
      0.90072     -1.84018      9.81168         0.002629      0.005483     -0.000874
      0.88112      1.45477      6.87377        -0.003478     -0.010413      0.007505
      1.46347     -4.94304      9.80597         0.008314     -0.001149     -0.000371
      1.91178     -1.18836      7.46403        -0.004127     -0.005479     -0.002151
      1.76593     -0.37694      4.86333        -0.003349     -0.015474     -0.001592
     -2.10922      1.07827     12.20583        -0.016119      0.002859     -0.005413
      2.07178     -1.31116     12.14830        -0.011891     -0.000672      0.004414
     -1.76597      5.90626      7.25147        -0.000071     -0.003117      0.000149
      3.37093      1.18049      3.37346        -0.007766     -0.004096      0.022758
      3.67113      0.90277      6.61921        -0.004312     -0.004300     -0.019996
      4.52109      3.40704      6.95994        -0.013326     -0.000857     -0.009208
     -4.63440     -1.81138      8.16804        -0.015897     -0.003167     -0.001630
     -1.89517     -0.23887      8.19740        -0.016251      0.002963     -0.004029
     -1.88858     -0.29799     11.35911        -0.016539      0.006994     -0.009677
     -0.68928      5.04930      6.40136        -0.007188     -0.006950     -0.004114
     -0.58420      1.94146      6.49181         0.000804     -0.008664     -0.003558
     -0.55075      1.96881      3.32238        -0.005165     -0.000511     -0.008710
      0.71883     -1.93116      8.20297        -0.010868      0.000272      0.000935
      0.74889     -1.92763     11.41625        -0.014979      0.001751     -0.004721
      0.85274     -5.00525      8.30896        -0.015761     -0.002401      0.010283
      2.03674      0.25618      3.40149        -0.012688     -0.010880      0.001992
      4.90570      1.88084      6.46948        -0.008363     -0.001512     -0.007443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.81992110 eV

  ML energy  without entropy=     -320.81992110  ML energy(sigma->0) =     -320.81992110

      MLFF:  cpu time      0.0098: real time      0.0175
     LOOP+:  cpu time      0.0098: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.72844440 E(eV): -.32081992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1471  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24312   -14.17263   -14.48562     0.30863    -0.95609    -0.61065
  in kB     -28.36273   -28.22236   -28.84563     0.61458    -1.90388    -1.21600
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.363     -28.222     -28.846       0.615      -1.904      -1.216
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08822      0.24937      6.50733        -0.006344     -0.011988     -0.006091
      0.48311     -3.96293      4.79769         0.059982      0.026343      0.012720
      1.61773     -3.16699      4.73866         0.099433     -0.030994      0.028540
      1.40899     -2.03078      4.78520         0.031980     -0.004915      0.006987
     -1.84761      3.47542      8.67335         0.023070     -0.010033      0.006832
      2.24176     -3.40710      5.61580         0.020531     -0.016985      0.007410
     -5.05467     -1.69607      9.73706        -0.009431     -0.010501     -0.000560
     -4.24017     -3.35194      7.83585        -0.007856     -0.000486     -0.008152
     -3.36505     -0.84403      7.87449        -0.009771      0.000490      0.002901
     -1.79085      0.15059      9.78859        -0.009600      0.010993     -0.003908
     -1.77905      1.36902      2.46015        -0.012461      0.000205      0.007954
     -1.74655      1.14423      7.34878        -0.006770     -0.003483     -0.010335
     -0.91787      1.81279      4.89993         0.010096      0.001261     -0.002460
     -0.81539      3.51563      6.93493         0.006955     -0.004399      0.000513
     -0.75738     -1.32528      7.79541        -0.007334      0.000664      0.006660
     -0.53896     -1.03171     11.87505        -0.008374      0.004409     -0.007634
     -0.44748     -4.62708      4.77809         0.022987      0.114324     -0.000692
      0.69034     -3.50041      7.69675        -0.012804     -0.001498      0.007827
      0.82911      5.57373      6.66772        -0.004751     -0.000796     -0.008697
      0.78676      1.15731      2.91070        -0.003471     -0.003200     -0.004269
      0.90073     -1.84015      9.81168         0.002601      0.005485     -0.000867
      0.88110      1.45471      6.87381        -0.003499     -0.010440      0.007455
      1.46351     -4.94305      9.80597         0.008227     -0.001170     -0.000380
      1.91176     -1.18839      7.46402        -0.004125     -0.005495     -0.002150
      1.76591     -0.37703      4.86332        -0.003225     -0.015406     -0.001564
     -2.10931      1.07828     12.20580        -0.016045      0.002874     -0.005407
      2.07172     -1.31116     12.14833        -0.011869     -0.000690      0.004401
     -1.76597      5.90625      7.25148        -0.000090     -0.003157      0.000150
      3.37089      1.18047      3.37359        -0.007740     -0.004095      0.022566
      3.67111      0.90274      6.61910        -0.004285     -0.004294     -0.019843
      4.52101      3.40704      6.95989        -0.013306     -0.000852     -0.009193
     -4.63445     -1.81139      8.16803        -0.015864     -0.003207     -0.001644
     -1.89522     -0.23886      8.19739        -0.016241      0.002963     -0.004033
     -1.88863     -0.29797     11.35907        -0.016508      0.007012     -0.009684
     -0.68931      5.04928      6.40135        -0.007174     -0.006965     -0.004132
     -0.58420      1.94143      6.49180         0.000765     -0.008662     -0.003555
     -0.55077      1.96881      3.32235        -0.005149     -0.000541     -0.008676
      0.71879     -1.93116      8.20298        -0.010878      0.000278      0.000948
      0.74884     -1.92762     11.41623        -0.014976      0.001754     -0.004704
      0.85269     -5.00526      8.30899        -0.015729     -0.002396      0.010203
      2.03670      0.25614      3.40150        -0.012600     -0.010903      0.001971
      4.90567      1.88083      6.46946        -0.008351     -0.001504     -0.007410
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82023075 eV

  ML energy  without entropy=     -320.82023075  ML energy(sigma->0) =     -320.82023075

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.73041516 E(eV): -.32082023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1472  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24416   -14.17439   -14.48332     0.30952    -0.95483    -0.61106
  in kB     -28.36481   -28.22588   -28.84104     0.61636    -1.90138    -1.21681
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.365     -28.226     -28.841       0.616      -1.901      -1.217
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08820      0.24933      6.50731        -0.006280     -0.011966     -0.006017
      0.48356     -3.96273      4.79779         0.059906      0.026303      0.012726
      1.61849     -3.16723      4.73888         0.099100     -0.030707      0.028564
      1.40996     -2.03093      4.78541         0.031834     -0.004865      0.006988
     -1.84691      3.47511      8.67355         0.023013     -0.009928      0.006845
      2.24239     -3.40762      5.61603         0.020456     -0.016852      0.007424
     -5.05472     -1.69613      9.73706        -0.009431     -0.010513     -0.000572
     -4.24021     -3.35195      7.83580        -0.007808     -0.000507     -0.008145
     -3.36510     -0.84403      7.87451        -0.009759      0.000473      0.002894
     -1.79090      0.15065      9.78857        -0.009576      0.010980     -0.003913
     -1.77912      1.36902      2.46020        -0.012402      0.000216      0.007891
     -1.74659      1.14421      7.34872        -0.006783     -0.003473     -0.010318
     -0.91781      1.81280      4.89992         0.010018      0.001266     -0.002457
     -0.81536      3.51560      6.93494         0.006976     -0.004397      0.000514
     -0.75742     -1.32528      7.79545        -0.007331      0.000668      0.006635
     -0.53901     -1.03168     11.87501        -0.008372      0.004402     -0.007617
     -0.44735     -4.62642      4.77808         0.023209      0.113907     -0.000710
      0.69026     -3.50042      7.69679        -0.012789     -0.001485      0.007811
      0.82908      5.57372      6.66767        -0.004760     -0.000755     -0.008701
      0.78674      1.15729      2.91067        -0.003484     -0.003264     -0.004204
      0.90075     -1.84011      9.81167         0.002572      0.005486     -0.000861
      0.88108      1.45465      6.87385        -0.003521     -0.010467      0.007405
      1.46356     -4.94305      9.80597         0.008139     -0.001191     -0.000389
      1.91173     -1.18842      7.46400        -0.004122     -0.005510     -0.002149
      1.76590     -0.37712      4.86331        -0.003103     -0.015338     -0.001536
     -2.10940      1.07830     12.20577        -0.015972      0.002888     -0.005401
      2.07165     -1.31116     12.14835        -0.011847     -0.000709      0.004389
     -1.76597      5.90623      7.25148        -0.000109     -0.003197      0.000151
      3.37084      1.18045      3.37372        -0.007714     -0.004094      0.022375
      3.67108      0.90272      6.61898        -0.004258     -0.004289     -0.019690
      4.52094      3.40703      6.95984        -0.013287     -0.000848     -0.009177
     -4.63451     -1.81140      8.16803        -0.015831     -0.003247     -0.001657
     -1.89527     -0.23885      8.19738        -0.016231      0.002962     -0.004038
     -1.88868     -0.29795     11.35904        -0.016477      0.007031     -0.009689
     -0.68933      5.04925      6.40133        -0.007160     -0.006979     -0.004150
     -0.58420      1.94141      6.49179         0.000725     -0.008660     -0.003551
     -0.55079      1.96881      3.32232        -0.005133     -0.000570     -0.008641
      0.71876     -1.93116      8.20298        -0.010888      0.000284      0.000961
      0.74879     -1.92762     11.41622        -0.014973      0.001757     -0.004686
      0.85263     -5.00527      8.30902        -0.015696     -0.002392      0.010123
      2.03666      0.25611      3.40151        -0.012513     -0.010926      0.001949
      4.90564      1.88083      6.46943        -0.008338     -0.001495     -0.007377
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82053923 eV

  ML energy  without entropy=     -320.82053923  ML energy(sigma->0) =     -320.82053923

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.73238414 E(eV): -.32082054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1473  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24520   -14.17616   -14.48101     0.31043    -0.95359    -0.61146
  in kB     -28.36688   -28.22939   -28.83645     0.61817    -1.89890    -1.21762
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.367     -28.229     -28.836       0.618      -1.899      -1.218
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08817      0.24929      6.50729        -0.006217     -0.011945     -0.005943
      0.48402     -3.96253      4.79788         0.059830      0.026263      0.012731
      1.61924     -3.16747      4.73909         0.098768     -0.030423      0.028588
      1.41094     -2.03108      4.78563         0.031688     -0.004815      0.006989
     -1.84621      3.47481      8.67376         0.022958     -0.009827      0.006858
      2.24301     -3.40813      5.61625         0.020382     -0.016721      0.007438
     -5.05478     -1.69619      9.73706        -0.009431     -0.010524     -0.000584
     -4.24026     -3.35195      7.83576        -0.007760     -0.000527     -0.008137
     -3.36516     -0.84403      7.87452        -0.009746      0.000457      0.002888
     -1.79095      0.15071      9.78854        -0.009552      0.010967     -0.003918
     -1.77919      1.36902      2.46024        -0.012343      0.000227      0.007829
     -1.74662      1.14419      7.34867        -0.006796     -0.003463     -0.010301
     -0.91775      1.81281      4.89991         0.009940      0.001272     -0.002454
     -0.81532      3.51558      6.93494         0.006997     -0.004395      0.000515
     -0.75747     -1.32527      7.79548        -0.007327      0.000675      0.006611
     -0.53906     -1.03166     11.87496        -0.008369      0.004395     -0.007600
     -0.44722     -4.62577      4.77808         0.023429      0.113490     -0.000727
      0.69019     -3.50043      7.69684        -0.012773     -0.001473      0.007796
      0.82906      5.57372      6.66762        -0.004769     -0.000714     -0.008705
      0.78672      1.15727      2.91065        -0.003498     -0.003328     -0.004139
      0.90076     -1.84008      9.81167         0.002544      0.005488     -0.000855
      0.88106      1.45459      6.87389        -0.003542     -0.010493      0.007355
      1.46361     -4.94306      9.80597         0.008052     -0.001212     -0.000398
      1.91171     -1.18845      7.46399        -0.004120     -0.005525     -0.002149
      1.76588     -0.37721      4.86330        -0.002982     -0.015270     -0.001508
     -2.10950      1.07832     12.20574        -0.015898      0.002902     -0.005395
      2.07158     -1.31117     12.14838        -0.011825     -0.000727      0.004376
     -1.76597      5.90621      7.25148        -0.000128     -0.003237      0.000152
      3.37080      1.18042      3.37385        -0.007688     -0.004093      0.022185
      3.67106      0.90270      6.61887        -0.004232     -0.004283     -0.019537
      4.52086      3.40703      6.95978        -0.013268     -0.000843     -0.009162
     -4.63456     -1.81141      8.16802        -0.015797     -0.003287     -0.001670
     -1.89532     -0.23884      8.19737        -0.016220      0.002962     -0.004042
     -1.88874     -0.29792     11.35901        -0.016445      0.007049     -0.009695
     -0.68935      5.04923      6.40132        -0.007146     -0.006993     -0.004168
     -0.58419      1.94138      6.49178         0.000685     -0.008658     -0.003548
     -0.55080      1.96881      3.32229        -0.005117     -0.000598     -0.008607
      0.71872     -1.93116      8.20298        -0.010898      0.000290      0.000974
      0.74874     -1.92761     11.41620        -0.014970      0.001760     -0.004669
      0.85258     -5.00528      8.30906        -0.015664     -0.002387      0.010043
      2.03662      0.25607      3.40151        -0.012426     -0.010947      0.001928
      4.90562      1.88083      6.46941        -0.008326     -0.001487     -0.007344
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82084654 eV

  ML energy  without entropy=     -320.82084654  ML energy(sigma->0) =     -320.82084654

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.73435135 E(eV): -.32082085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1474  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24623   -14.17790   -14.47870     0.31134    -0.95234    -0.61187
  in kB     -28.36893   -28.23285   -28.83184     0.61998    -1.89642    -1.21843
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.369     -28.233     -28.832       0.620      -1.896      -1.218
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08815      0.24925      6.50727        -0.006154     -0.011923     -0.005870
      0.48447     -3.96233      4.79798         0.059754      0.026223      0.012736
      1.61999     -3.16770      4.73931         0.098438     -0.030140      0.028610
      1.41191     -2.03123      4.78584         0.031543     -0.004765      0.006990
     -1.84551      3.47450      8.67397         0.022902     -0.009725      0.006871
      2.24363     -3.40865      5.61647         0.020307     -0.016589      0.007452
     -5.05483     -1.69625      9.73705        -0.009431     -0.010536     -0.000595
     -4.24030     -3.35195      7.83571        -0.007712     -0.000548     -0.008130
     -3.36521     -0.84403      7.87454        -0.009733      0.000441      0.002881
     -1.79101      0.15077      9.78852        -0.009528      0.010954     -0.003922
     -1.77926      1.36902      2.46029        -0.012284      0.000238      0.007766
     -1.74666      1.14417      7.34861        -0.006808     -0.003453     -0.010284
     -0.91769      1.81282      4.89989         0.009862      0.001277     -0.002451
     -0.81528      3.51555      6.93494         0.007018     -0.004394      0.000516
     -0.75751     -1.32527      7.79552        -0.007323      0.000679      0.006586
     -0.53911     -1.03163     11.87492        -0.008366      0.004388     -0.007583
     -0.44709     -4.62512      4.77807         0.023648      0.113074     -0.000745
      0.69012     -3.50044      7.69688        -0.012758     -0.001461      0.007780
      0.82903      5.57371      6.66757        -0.004777     -0.000674     -0.008709
      0.78670      1.15725      2.91062        -0.003511     -0.003391     -0.004076
      0.90078     -1.84005      9.81166         0.002515      0.005490     -0.000849
      0.88104      1.45453      6.87394        -0.003563     -0.010519      0.007306
      1.46366     -4.94307      9.80597         0.007965     -0.001233     -0.000406
      1.91168     -1.18848      7.46398        -0.004117     -0.005540     -0.002148
      1.76586     -0.37729      4.86329        -0.002862     -0.015201     -0.001480
     -2.10959      1.07833     12.20571        -0.015824      0.002916     -0.005389
      2.07151     -1.31117     12.14840        -0.011803     -0.000746      0.004364
     -1.76597      5.90619      7.25148        -0.000147     -0.003276      0.000153
      3.37076      1.18040      3.37398        -0.007661     -0.004092      0.021995
      3.67104      0.90267      6.61876        -0.004206     -0.004277     -0.019385
      4.52079      3.40702      6.95973        -0.013248     -0.000839     -0.009146
     -4.63461     -1.81142      8.16802        -0.015764     -0.003327     -0.001683
     -1.89538     -0.23883      8.19735        -0.016209      0.002961     -0.004046
     -1.88879     -0.29790     11.35898        -0.016413      0.007067     -0.009701
     -0.68938      5.04921      6.40131        -0.007132     -0.007007     -0.004185
     -0.58419      1.94135      6.49176         0.000646     -0.008655     -0.003544
     -0.55082      1.96881      3.32227        -0.005101     -0.000627     -0.008573
      0.71869     -1.93116      8.20299        -0.010908      0.000296      0.000986
      0.74870     -1.92760     11.41619        -0.014966      0.001763     -0.004651
      0.85253     -5.00528      8.30909        -0.015632     -0.002383      0.009964
      2.03658      0.25604      3.40152        -0.012340     -0.010969      0.001906
      4.90559      1.88082      6.46938        -0.008314     -0.001480     -0.007311
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82115270 eV

  ML energy  without entropy=     -320.82115270  ML energy(sigma->0) =     -320.82115270

      MLFF:  cpu time      0.0098: real time      0.0163
     LOOP+:  cpu time      0.0098: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.73631681 E(eV): -.32082115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1475  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24725   -14.17962   -14.47638     0.31226    -0.95110    -0.61227
  in kB     -28.37096   -28.23629   -28.82722     0.62182    -1.89394    -1.21924
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.371     -28.236     -28.827       0.622      -1.894      -1.219
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08813      0.24921      6.50725        -0.006092     -0.011901     -0.005797
      0.48493     -3.96213      4.79808         0.059677      0.026182      0.012740
      1.62075     -3.16793      4.73953         0.098109     -0.029859      0.028631
      1.41287     -2.03138      4.78605         0.031399     -0.004715      0.006989
     -1.84481      3.47420      8.67418         0.022846     -0.009623      0.006884
      2.24425     -3.40916      5.61670         0.020233     -0.016458      0.007466
     -5.05488     -1.69631      9.73705        -0.009431     -0.010547     -0.000607
     -4.24034     -3.35195      7.83567        -0.007664     -0.000568     -0.008122
     -3.36527     -0.84402      7.87456        -0.009720      0.000425      0.002874
     -1.79106      0.15084      9.78850        -0.009504      0.010941     -0.003927
     -1.77933      1.36902      2.46033        -0.012226      0.000249      0.007704
     -1.74670      1.14415      7.34855        -0.006821     -0.003443     -0.010267
     -0.91764      1.81282      4.89988         0.009785      0.001283     -0.002448
     -0.81524      3.51553      6.93495         0.007039     -0.004392      0.000517
     -0.75755     -1.32527      7.79556        -0.007318      0.000683      0.006561
     -0.53915     -1.03161     11.87488        -0.008364      0.004381     -0.007566
     -0.44696     -4.62447      4.77807         0.023866      0.112657     -0.000762
      0.69005     -3.50045      7.69692        -0.012742     -0.001449      0.007764
      0.82900      5.57371      6.66752        -0.004786     -0.000633     -0.008712
      0.78668      1.15723      2.91060        -0.003524     -0.003453     -0.004012
      0.90079     -1.84002      9.81166         0.002487      0.005491     -0.000843
      0.88102      1.45447      6.87398        -0.003585     -0.010544      0.007257
      1.46370     -4.94307      9.80596         0.007877     -0.001255     -0.000415
      1.91166     -1.18851      7.46397        -0.004115     -0.005554     -0.002147
      1.76584     -0.37738      4.86328        -0.002743     -0.015132     -0.001453
     -2.10968      1.07835     12.20568        -0.015750      0.002930     -0.005382
      2.07145     -1.31118     12.14843        -0.011780     -0.000764      0.004351
     -1.76597      5.90617      7.25148        -0.000166     -0.003315      0.000155
      3.37071      1.18038      3.37411        -0.007635     -0.004091      0.021805
      3.67101      0.90265      6.61864        -0.004180     -0.004271     -0.019232
      4.52071      3.40702      6.95968        -0.013229     -0.000835     -0.009130
     -4.63466     -1.81143      8.16801        -0.015730     -0.003367     -0.001696
     -1.89543     -0.23882      8.19734        -0.016199      0.002961     -0.004050
     -1.88884     -0.29788     11.35895        -0.016381      0.007085     -0.009706
     -0.68940      5.04918      6.40129        -0.007119     -0.007020     -0.004202
     -0.58419      1.94132      6.49175         0.000606     -0.008652     -0.003541
     -0.55084      1.96880      3.32224        -0.005085     -0.000655     -0.008538
      0.71865     -1.93115      8.20299        -0.010918      0.000302      0.000998
      0.74865     -1.92760     11.41617        -0.014963      0.001765     -0.004634
      0.85248     -5.00529      8.30912        -0.015599     -0.002378      0.009884
      2.03654      0.25600      3.40152        -0.012255     -0.010989      0.001884
      4.90556      1.88082      6.46936        -0.008303     -0.001472     -0.007277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82145771 eV

  ML energy  without entropy=     -320.82145771  ML energy(sigma->0) =     -320.82145771

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.73828051 E(eV): -.32082146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1476  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24827   -14.18134   -14.47405     0.31319    -0.94986    -0.61268
  in kB     -28.37298   -28.23970   -28.82260     0.62366    -1.89147    -1.22004
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.373     -28.240     -28.823       0.624      -1.891      -1.220
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08811      0.24917      6.50723        -0.006031     -0.011878     -0.005723
      0.48538     -3.96193      4.79818         0.059600      0.026142      0.012744
      1.62150     -3.16816      4.73974         0.097781     -0.029579      0.028652
      1.41384     -2.03152      4.78626         0.031256     -0.004665      0.006989
     -1.84411      3.47390      8.67439         0.022790     -0.009522      0.006897
      2.24487     -3.40967      5.61693         0.020159     -0.016328      0.007480
     -5.05494     -1.69637      9.73705        -0.009430     -0.010559     -0.000618
     -4.24039     -3.35196      7.83562        -0.007616     -0.000588     -0.008114
     -3.36532     -0.84402      7.87457        -0.009707      0.000409      0.002868
     -1.79112      0.15090      9.78848        -0.009479      0.010928     -0.003931
     -1.77940      1.36903      2.46038        -0.012167      0.000259      0.007642
     -1.74674      1.14413      7.34849        -0.006833     -0.003432     -0.010249
     -0.91758      1.81283      4.89986         0.009708      0.001288     -0.002445
     -0.81520      3.51550      6.93495         0.007059     -0.004389      0.000519
     -0.75759     -1.32526      7.79560        -0.007314      0.000687      0.006536
     -0.53920     -1.03158     11.87483        -0.008360      0.004374     -0.007549
     -0.44682     -4.62382      4.77807         0.024082      0.112241     -0.000779
      0.68997     -3.50046      7.69697        -0.012726     -0.001437      0.007748
      0.82897      5.57370      6.66747        -0.004794     -0.000593     -0.008715
      0.78666      1.15722      2.91058        -0.003537     -0.003515     -0.003950
      0.90080     -1.83999      9.81165         0.002458      0.005493     -0.000837
      0.88100      1.45441      6.87402        -0.003606     -0.010568      0.007209
      1.46375     -4.94308      9.80596         0.007790     -0.001276     -0.000423
      1.91164     -1.18854      7.46395        -0.004112     -0.005569     -0.002146
      1.76582     -0.37747      4.86328        -0.002625     -0.015063     -0.001426
     -2.10977      1.07837     12.20565        -0.015676      0.002944     -0.005376
      2.07138     -1.31118     12.14845        -0.011758     -0.000782      0.004339
     -1.76598      5.90616      7.25148        -0.000185     -0.003354      0.000156
      3.37067      1.18035      3.37423        -0.007609     -0.004091      0.021616
      3.67099      0.90262      6.61853        -0.004154     -0.004265     -0.019080
      4.52063      3.40701      6.95963        -0.013209     -0.000830     -0.009114
     -4.63471     -1.81144      8.16801        -0.015696     -0.003406     -0.001708
     -1.89548     -0.23881      8.19733        -0.016188      0.002960     -0.004053
     -1.88890     -0.29785     11.35892        -0.016349      0.007103     -0.009711
     -0.68942      5.04916      6.40128        -0.007105     -0.007034     -0.004219
     -0.58419      1.94129      6.49174         0.000566     -0.008649     -0.003537
     -0.55085      1.96880      3.32221        -0.005069     -0.000683     -0.008504
      0.71862     -1.93115      8.20299        -0.010928      0.000308      0.001010
      0.74860     -1.92759     11.41616        -0.014958      0.001768     -0.004617
      0.85243     -5.00530      8.30915        -0.015567     -0.002374      0.009805
      2.03650      0.25597      3.40153        -0.012170     -0.011009      0.001861
      4.90554      1.88081      6.46934        -0.008291     -0.001464     -0.007244
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82176157 eV

  ML energy  without entropy=     -320.82176157  ML energy(sigma->0) =     -320.82176157

      MLFF:  cpu time      0.0106: real time      0.0138
     LOOP+:  cpu time      0.0106: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.74024248 E(eV): -.32082176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1477  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24927   -14.18304   -14.47173     0.31412    -0.94862    -0.61308
  in kB     -28.37498   -28.24309   -28.81796     0.62552    -1.88901    -1.22085
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.375     -28.243     -28.818       0.626      -1.889      -1.221
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08809      0.24913      6.50721        -0.005971     -0.011856     -0.005650
      0.48584     -3.96173      4.79827         0.059523      0.026101      0.012748
      1.62225     -3.16839      4.73996         0.097453     -0.029301      0.028671
      1.41480     -2.03167      4.78648         0.031113     -0.004616      0.006988
     -1.84340      3.47361      8.67460         0.022734     -0.009423      0.006909
      2.24550     -3.41018      5.61716         0.020085     -0.016198      0.007493
     -5.05499     -1.69643      9.73704        -0.009429     -0.010570     -0.000629
     -4.24043     -3.35196      7.83557        -0.007568     -0.000608     -0.008105
     -3.36538     -0.84402      7.87459        -0.009693      0.000393      0.002861
     -1.79117      0.15096      9.78846        -0.009455      0.010914     -0.003936
     -1.77947      1.36903      2.46042        -0.012109      0.000270      0.007580
     -1.74678      1.14411      7.34843        -0.006846     -0.003422     -0.010231
     -0.91752      1.81284      4.89985         0.009631      0.001294     -0.002442
     -0.81516      3.51548      6.93495         0.007079     -0.004387      0.000521
     -0.75763     -1.32526      7.79564        -0.007309      0.000691      0.006510
     -0.53925     -1.03155     11.87479        -0.008357      0.004366     -0.007532
     -0.44669     -4.62318      4.77806         0.024297      0.111825     -0.000796
      0.68990     -3.50046      7.69701        -0.012710     -0.001425      0.007731
      0.82895      5.57370      6.66742        -0.004803     -0.000552     -0.008718
      0.78664      1.15720      2.91055        -0.003550     -0.003576     -0.003888
      0.90082     -1.83996      9.81165         0.002429      0.005495     -0.000832
      0.88098      1.45435      6.87406        -0.003627     -0.010593      0.007161
      1.46379     -4.94309      9.80596         0.007703     -0.001297     -0.000432
      1.91161     -1.18858      7.46394        -0.004110     -0.005583     -0.002145
      1.76581     -0.37756      4.86327        -0.002509     -0.014994     -0.001400
     -2.10986      1.07838     12.20562        -0.015602      0.002958     -0.005370
      2.07131     -1.31119     12.14848        -0.011735     -0.000801      0.004326
     -1.76598      5.90614      7.25148        -0.000203     -0.003392      0.000157
      3.37062      1.18033      3.37436        -0.007583     -0.004090      0.021428
      3.67096      0.90260      6.61842        -0.004128     -0.004259     -0.018928
      4.52056      3.40701      6.95957        -0.013189     -0.000826     -0.009099
     -4.63476     -1.81145      8.16800        -0.015662     -0.003445     -0.001720
     -1.89554     -0.23880      8.19731        -0.016176      0.002960     -0.004057
     -1.88895     -0.29783     11.35889        -0.016316      0.007120     -0.009715
     -0.68945      5.04914      6.40127        -0.007091     -0.007047     -0.004235
     -0.58419      1.94127      6.49173         0.000527     -0.008645     -0.003533
     -0.55087      1.96880      3.32218        -0.005053     -0.000711     -0.008470
      0.71858     -1.93115      8.20300        -0.010937      0.000314      0.001022
      0.74855     -1.92759     11.41614        -0.014954      0.001770     -0.004599
      0.85238     -5.00531      8.30919        -0.015534     -0.002369      0.009726
      2.03646      0.25593      3.40154        -0.012085     -0.011028      0.001838
      4.90551      1.88081      6.46931        -0.008280     -0.001457     -0.007210
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82206428 eV

  ML energy  without entropy=     -320.82206428  ML energy(sigma->0) =     -320.82206428

      MLFF:  cpu time      0.0113: real time      0.0120
     LOOP+:  cpu time      0.0113: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.74220271 E(eV): -.32082206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1478  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25027   -14.18473   -14.46939     0.31507    -0.94738    -0.61348
  in kB     -28.37697   -28.24646   -28.81331     0.62740    -1.88655    -1.22165
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.377     -28.246     -28.813       0.627      -1.887      -1.222
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08807      0.24908      6.50719        -0.005911     -0.011833     -0.005578
      0.48630     -3.96153      4.79837         0.059446      0.026060      0.012751
      1.62300     -3.16862      4.74018         0.097127     -0.029025      0.028690
      1.41577     -2.03181      4.78669         0.030971     -0.004566      0.006986
     -1.84270      3.47331      8.67481         0.022679     -0.009324      0.006921
      2.24612     -3.41068      5.61739         0.020010     -0.016069      0.007507
     -5.05505     -1.69649      9.73704        -0.009428     -0.010581     -0.000640
     -4.24048     -3.35196      7.83553        -0.007519     -0.000628     -0.008097
     -3.36543     -0.84402      7.87461        -0.009680      0.000377      0.002855
     -1.79123      0.15103      9.78843        -0.009430      0.010900     -0.003940
     -1.77954      1.36903      2.46047        -0.012050      0.000281      0.007519
     -1.74682      1.14409      7.34837        -0.006858     -0.003411     -0.010213
     -0.91747      1.81285      4.89984         0.009554      0.001299     -0.002439
     -0.81512      3.51545      6.93495         0.007099     -0.004385      0.000522
     -0.75768     -1.32525      7.79567        -0.007304      0.000695      0.006485
     -0.53930     -1.03153     11.87475        -0.008354      0.004359     -0.007514
     -0.44655     -4.62253      4.77806         0.024510      0.111409     -0.000812
      0.68983     -3.50047      7.69706        -0.012693     -0.001413      0.007715
      0.82892      5.57370      6.66737        -0.004811     -0.000512     -0.008721
      0.78662      1.15718      2.91053        -0.003562     -0.003636     -0.003827
      0.90083     -1.83993      9.81164         0.002400      0.005496     -0.000826
      0.88096      1.45429      6.87410        -0.003648     -0.010616      0.007113
      1.46384     -4.94310      9.80596         0.007616     -0.001318     -0.000440
      1.91159     -1.18861      7.46393        -0.004107     -0.005597     -0.002145
      1.76579     -0.37764      4.86326        -0.002394     -0.014925     -0.001373
     -2.10995      1.07840     12.20559        -0.015528      0.002971     -0.005363
      2.07124     -1.31119     12.14850        -0.011712     -0.000820      0.004313
     -1.76598      5.90612      7.25148        -0.000222     -0.003431      0.000159
      3.37058      1.18030      3.37448        -0.007556     -0.004089      0.021240
      3.67094      0.90257      6.61831        -0.004102     -0.004253     -0.018776
      4.52048      3.40700      6.95952        -0.013169     -0.000821     -0.009082
     -4.63481     -1.81146      8.16800        -0.015628     -0.003484     -0.001732
     -1.89559     -0.23879      8.19730        -0.016165      0.002960     -0.004061
     -1.88901     -0.29781     11.35885        -0.016284      0.007138     -0.009720
     -0.68947      5.04912      6.40125        -0.007077     -0.007060     -0.004251
     -0.58418      1.94124      6.49172         0.000487     -0.008641     -0.003529
     -0.55089      1.96880      3.32215        -0.005037     -0.000738     -0.008436
      0.71854     -1.93115      8.20300        -0.010947      0.000320      0.001034
      0.74850     -1.92758     11.41613        -0.014949      0.001772     -0.004582
      0.85233     -5.00531      8.30922        -0.015501     -0.002365      0.009647
      2.03642      0.25590      3.40154        -0.012001     -0.011047      0.001815
      4.90548      1.88080      6.46929        -0.008268     -0.001450     -0.007177
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82236586 eV

  ML energy  without entropy=     -320.82236586  ML energy(sigma->0) =     -320.82236586

      MLFF:  cpu time      0.0112: real time      0.0121
     LOOP+:  cpu time      0.0112: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.74416121 E(eV): -.32082237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1479  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25126   -14.18641   -14.46705     0.31602    -0.94615    -0.61389
  in kB     -28.37895   -28.24980   -28.80866     0.62929    -1.88410    -1.22245
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.379     -28.250     -28.809       0.629      -1.884      -1.222
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08805      0.24904      6.50717        -0.005852     -0.011810     -0.005505
      0.48676     -3.96133      4.79847         0.059368      0.026019      0.012754
      1.62375     -3.16885      4.74040         0.096802     -0.028750      0.028708
      1.41673     -2.03196      4.78691         0.030830     -0.004517      0.006984
     -1.84200      3.47302      8.67502         0.022624     -0.009226      0.006933
      2.24674     -3.41118      5.61762         0.019937     -0.015940      0.007521
     -5.05510     -1.69655      9.73703        -0.009427     -0.010592     -0.000651
     -4.24052     -3.35197      7.83548        -0.007471     -0.000647     -0.008088
     -3.36549     -0.84401      7.87462        -0.009666      0.000361      0.002849
     -1.79128      0.15109      9.78841        -0.009405      0.010886     -0.003944
     -1.77961      1.36903      2.46051        -0.011992      0.000291      0.007458
     -1.74686      1.14407      7.34831        -0.006871     -0.003401     -0.010195
     -0.91741      1.81285      4.89982         0.009477      0.001304     -0.002435
     -0.81507      3.51543      6.93496         0.007118     -0.004382      0.000525
     -0.75772     -1.32525      7.79571        -0.007300      0.000700      0.006459
     -0.53935     -1.03150     11.87470        -0.008350      0.004351     -0.007497
     -0.44641     -4.62188      4.77805         0.024722      0.110993     -0.000828
      0.68975     -3.50048      7.69710        -0.012677     -0.001401      0.007699
      0.82889      5.57369      6.66732        -0.004819     -0.000472     -0.008723
      0.78660      1.15716      2.91051        -0.003575     -0.003696     -0.003766
      0.90085     -1.83989      9.81164         0.002372      0.005498     -0.000820
      0.88093      1.45423      6.87414        -0.003669     -0.010639      0.007066
      1.46388     -4.94310      9.80595         0.007529     -0.001339     -0.000448
      1.91157     -1.18864      7.46392        -0.004105     -0.005612     -0.002144
      1.76578     -0.37773      4.86325        -0.002280     -0.014855     -0.001347
     -2.11004      1.07842     12.20556        -0.015454      0.002985     -0.005357
      2.07118     -1.31119     12.14853        -0.011689     -0.000838      0.004300
     -1.76598      5.90610      7.25148        -0.000241     -0.003469      0.000160
      3.37054      1.18028      3.37461        -0.007530     -0.004089      0.021052
      3.67091      0.90255      6.61820        -0.004076     -0.004248     -0.018625
      4.52041      3.40700      6.95947        -0.013149     -0.000817     -0.009066
     -4.63487     -1.81148      8.16799        -0.015594     -0.003523     -0.001744
     -1.89564     -0.23878      8.19729        -0.016153      0.002959     -0.004064
     -1.88906     -0.29778     11.35882        -0.016251      0.007155     -0.009724
     -0.68949      5.04909      6.40124        -0.007064     -0.007072     -0.004266
     -0.58418      1.94121      6.49171         0.000447     -0.008637     -0.003524
     -0.55090      1.96880      3.32213        -0.005021     -0.000766     -0.008402
      0.71851     -1.93115      8.20300        -0.010956      0.000326      0.001045
      0.74845     -1.92758     11.41611        -0.014944      0.001774     -0.004565
      0.85228     -5.00532      8.30925        -0.015468     -0.002360      0.009568
      2.03638      0.25586      3.40155        -0.011918     -0.011065      0.001792
      4.90545      1.88080      6.46926        -0.008257     -0.001442     -0.007143
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82266630 eV

  ML energy  without entropy=     -320.82266630  ML energy(sigma->0) =     -320.82266630

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.74611799 E(eV): -.32082267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1480  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25225   -14.18808   -14.46471     0.31697    -0.94492    -0.61429
  in kB     -28.38091   -28.25312   -28.80399     0.63120    -1.88165    -1.22325
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.381     -28.253     -28.804       0.631      -1.882      -1.223
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08803      0.24900      6.50715        -0.005793     -0.011786     -0.005432
      0.48722     -3.96113      4.79857         0.059290      0.025977      0.012757
      1.62450     -3.16908      4.74062         0.096478     -0.028476      0.028726
      1.41769     -2.03210      4.78712         0.030689     -0.004468      0.006982
     -1.84130      3.47273      8.67524         0.022569     -0.009129      0.006945
      2.24736     -3.41168      5.61785         0.019863     -0.015811      0.007534
     -5.05516     -1.69661      9.73703        -0.009426     -0.010603     -0.000662
     -4.24056     -3.35197      7.83543        -0.007422     -0.000667     -0.008079
     -3.36555     -0.84401      7.87464        -0.009653      0.000345      0.002842
     -1.79134      0.15115      9.78839        -0.009380      0.010872     -0.003948
     -1.77968      1.36903      2.46055        -0.011934      0.000302      0.007396
     -1.74690      1.14405      7.34825        -0.006883     -0.003390     -0.010177
     -0.91736      1.81286      4.89981         0.009401      0.001310     -0.002432
     -0.81503      3.51540      6.93496         0.007137     -0.004380      0.000527
     -0.75776     -1.32525      7.79575        -0.007295      0.000705      0.006433
     -0.53940     -1.03148     11.87466        -0.008347      0.004344     -0.007479
     -0.44627     -4.62123      4.77805         0.024932      0.110578     -0.000844
      0.68968     -3.50049      7.69715        -0.012661     -0.001389      0.007683
      0.82886      5.57369      6.66727        -0.004828     -0.000431     -0.008726
      0.78658      1.15713      2.91048        -0.003587     -0.003754     -0.003706
      0.90086     -1.83986      9.81163         0.002343      0.005499     -0.000815
      0.88091      1.45417      6.87419        -0.003690     -0.010662      0.007019
      1.46393     -4.94311      9.80595         0.007442     -0.001360     -0.000456
      1.91154     -1.18867      7.46390        -0.004102     -0.005625     -0.002143
      1.76576     -0.37782      4.86324        -0.002167     -0.014786     -0.001322
     -2.11013      1.07843     12.20552        -0.015380      0.002999     -0.005350
      2.07111     -1.31120     12.14855        -0.011666     -0.000857      0.004288
     -1.76598      5.90608      7.25148        -0.000260     -0.003506      0.000162
      3.37049      1.18026      3.37473        -0.007503     -0.004088      0.020865
      3.67089      0.90252      6.61809        -0.004051     -0.004242     -0.018473
      4.52033      3.40699      6.95942        -0.013128     -0.000813     -0.009050
     -4.63492     -1.81149      8.16799        -0.015559     -0.003561     -0.001756
     -1.89570     -0.23877      8.19727        -0.016142      0.002959     -0.004068
     -1.88911     -0.29776     11.35879        -0.016218      0.007172     -0.009728
     -0.68952      5.04907      6.40123        -0.007050     -0.007085     -0.004281
     -0.58418      1.94118      6.49169         0.000408     -0.008633     -0.003520
     -0.55092      1.96879      3.32210        -0.005006     -0.000793     -0.008368
      0.71847     -1.93115      8.20301        -0.010965      0.000332      0.001056
      0.74840     -1.92757     11.41610        -0.014939      0.001776     -0.004547
      0.85223     -5.00533      8.30928        -0.015435     -0.002356      0.009489
      2.03634      0.25582      3.40156        -0.011835     -0.011082      0.001768
      4.90543      1.88079      6.46924        -0.008246     -0.001435     -0.007109
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82296562 eV

  ML energy  without entropy=     -320.82296562  ML energy(sigma->0) =     -320.82296562

      MLFF:  cpu time      0.0099: real time      0.0270
     LOOP+:  cpu time      0.0099: real time      0.0270

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.74807305 E(eV): -.32082297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1481  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25323   -14.18973   -14.46236     0.31794    -0.94369    -0.61469
  in kB     -28.38286   -28.25642   -28.79932     0.63312    -1.87921    -1.22405
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.383     -28.256     -28.799       0.633      -1.879      -1.224
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08801      0.24896      6.50713        -0.005736     -0.011763     -0.005360
      0.48768     -3.96092      4.79867         0.059212      0.025935      0.012759
      1.62526     -3.16930      4.74085         0.096154     -0.028204      0.028742
      1.41865     -2.03224      4.78734         0.030549     -0.004419      0.006979
     -1.84060      3.47244      8.67545         0.022514     -0.009033      0.006956
      2.24798     -3.41218      5.61808         0.019789     -0.015683      0.007547
     -5.05521     -1.69667      9.73703        -0.009424     -0.010614     -0.000672
     -4.24061     -3.35197      7.83538        -0.007374     -0.000686     -0.008070
     -3.36560     -0.84401      7.87466        -0.009639      0.000330      0.002836
     -1.79139      0.15122      9.78836        -0.009354      0.010858     -0.003952
     -1.77975      1.36903      2.46060        -0.011876      0.000312      0.007335
     -1.74694      1.14403      7.34819        -0.006895     -0.003379     -0.010158
     -0.91730      1.81287      4.89979         0.009325      0.001315     -0.002429
     -0.81499      3.51538      6.93496         0.007156     -0.004377      0.000529
     -0.75780     -1.32524      7.79579        -0.007290      0.000710      0.006407
     -0.53944     -1.03145     11.87461        -0.008343      0.004336     -0.007462
     -0.44613     -4.62059      4.77804         0.025141      0.110162     -0.000859
      0.68961     -3.50050      7.69719        -0.012644     -0.001377      0.007666
      0.82884      5.57369      6.66722        -0.004836     -0.000391     -0.008728
      0.78656      1.15711      2.91046        -0.003599     -0.003812     -0.003647
      0.90088     -1.83983      9.81163         0.002314      0.005500     -0.000809
      0.88089      1.45411      6.87423        -0.003711     -0.010684      0.006972
      1.46397     -4.94312      9.80595         0.007355     -0.001381     -0.000464
      1.91152     -1.18871      7.46389        -0.004100     -0.005639     -0.002143
      1.76575     -0.37790      4.86324        -0.002056     -0.014716     -0.001296
     -2.11022      1.07845     12.20549        -0.015306      0.003013     -0.005343
      2.07104     -1.31120     12.14858        -0.011643     -0.000875      0.004275
     -1.76598      5.90606      7.25148        -0.000280     -0.003544      0.000163
      3.37045      1.18023      3.37486        -0.007477     -0.004088      0.020679
      3.67087      0.90250      6.61798        -0.004025     -0.004237     -0.018322
      4.52025      3.40699      6.95936        -0.013108     -0.000808     -0.009034
     -4.63497     -1.81150      8.16798        -0.015525     -0.003599     -0.001767
     -1.89575     -0.23876      8.19726        -0.016129      0.002959     -0.004071
     -1.88917     -0.29774     11.35876        -0.016184      0.007188     -0.009732
     -0.68954      5.04905      6.40121        -0.007037     -0.007097     -0.004296
     -0.58418      1.94115      6.49168         0.000368     -0.008629     -0.003516
     -0.55094      1.96879      3.32207        -0.004990     -0.000819     -0.008334
      0.71844     -1.93115      8.20301        -0.010974      0.000338      0.001067
      0.74835     -1.92756     11.41608        -0.014934      0.001778     -0.004530
      0.85217     -5.00534      8.30932        -0.015402     -0.002351      0.009410
      2.03630      0.25579      3.40156        -0.011753     -0.011099      0.001744
      4.90540      1.88079      6.46922        -0.008235     -0.001428     -0.007076
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82326382 eV

  ML energy  without entropy=     -320.82326382  ML energy(sigma->0) =     -320.82326382

      MLFF:  cpu time      0.0098: real time      0.0154
     LOOP+:  cpu time      0.0098: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.75002642 E(eV): -.32082326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1482  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25420   -14.19137   -14.46001     0.31891    -0.94247    -0.61509
  in kB     -28.38480   -28.25969   -28.79463     0.63506    -1.87677    -1.22485
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.385     -28.260     -28.795       0.635      -1.877      -1.225
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08799      0.24892      6.50711        -0.005678     -0.011739     -0.005288
      0.48814     -3.96072      4.79876         0.059134      0.025893      0.012761
      1.62601     -3.16952      4.74107         0.095832     -0.027933      0.028757
      1.41960     -2.03238      4.78756         0.030409     -0.004370      0.006976
     -1.83990      3.47216      8.67567         0.022459     -0.008938      0.006967
      2.24859     -3.41267      5.61832         0.019715     -0.015556      0.007561
     -5.05527     -1.69674      9.73702        -0.009423     -0.010625     -0.000682
     -4.24065     -3.35198      7.83534        -0.007326     -0.000706     -0.008060
     -3.36566     -0.84401      7.87467        -0.009625      0.000314      0.002830
     -1.79145      0.15128      9.78834        -0.009329      0.010844     -0.003955
     -1.77982      1.36903      2.46064        -0.011818      0.000323      0.007274
     -1.74698      1.14401      7.34813        -0.006908     -0.003368     -0.010140
     -0.91725      1.81288      4.89978         0.009250      0.001320     -0.002425
     -0.81495      3.51535      6.93497         0.007175     -0.004374      0.000532
     -0.75785     -1.32524      7.79582        -0.007285      0.000715      0.006381
     -0.53949     -1.03143     11.87457        -0.008339      0.004328     -0.007444
     -0.44598     -4.61994      4.77804         0.025349      0.109747     -0.000875
      0.68953     -3.50051      7.69724        -0.012627     -0.001365      0.007650
      0.82881      5.57368      6.66717        -0.004844     -0.000351     -0.008730
      0.78654      1.15709      2.91044        -0.003611     -0.003870     -0.003589
      0.90089     -1.83980      9.81162         0.002285      0.005501     -0.000803
      0.88087      1.45405      6.87427        -0.003731     -0.010706      0.006926
      1.46402     -4.94313      9.80595         0.007268     -0.001402     -0.000472
      1.91150     -1.18874      7.46388        -0.004097     -0.005653     -0.002142
      1.76574     -0.37799      4.86323        -0.001945     -0.014646     -0.001271
     -2.11031      1.07847     12.20546        -0.015232      0.003026     -0.005336
      2.07097     -1.31121     12.14860        -0.011619     -0.000894      0.004262
     -1.76598      5.90604      7.25149        -0.000299     -0.003581      0.000164
      3.37041      1.18021      3.37498        -0.007450     -0.004088      0.020493
      3.67084      0.90247      6.61787        -0.004000     -0.004232     -0.018171
      4.52018      3.40698      6.95931        -0.013087     -0.000804     -0.009017
     -4.63502     -1.81151      8.16797        -0.015490     -0.003637     -0.001778
     -1.89580     -0.23875      8.19725        -0.016117      0.002959     -0.004074
     -1.88922     -0.29771     11.35873        -0.016151      0.007205     -0.009735
     -0.68956      5.04902      6.40120        -0.007024     -0.007109     -0.004310
     -0.58418      1.94112      6.49167         0.000328     -0.008624     -0.003511
     -0.55095      1.96879      3.32204        -0.004974     -0.000846     -0.008300
      0.71840     -1.93115      8.20301        -0.010983      0.000344      0.001078
      0.74830     -1.92756     11.41607        -0.014928      0.001780     -0.004513
      0.85212     -5.00535      8.30935        -0.015369     -0.002347      0.009332
      2.03626      0.25575      3.40157        -0.011672     -0.011115      0.001720
      4.90537      1.88078      6.46919        -0.008224     -0.001421     -0.007042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82356090 eV

  ML energy  without entropy=     -320.82356090  ML energy(sigma->0) =     -320.82356090

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.75197809 E(eV): -.32082356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1483  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25516   -14.19300   -14.45765     0.31989    -0.94125    -0.61549
  in kB     -28.38671   -28.26293   -28.78994     0.63701    -1.87434    -1.22565
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.386     -28.263     -28.790       0.637      -1.874      -1.226
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08797      0.24888      6.50709        -0.005622     -0.011715     -0.005216
      0.48860     -3.96052      4.79886         0.059055      0.025851      0.012762
      1.62676     -3.16974      4.74129         0.095511     -0.027664      0.028771
      1.42056     -2.03252      4.78777         0.030270     -0.004322      0.006973
     -1.83919      3.47187      8.67588         0.022405     -0.008844      0.006979
      2.24921     -3.41316      5.61855         0.019642     -0.015429      0.007574
     -5.05532     -1.69680      9.73702        -0.009421     -0.010636     -0.000693
     -4.24069     -3.35198      7.83529        -0.007277     -0.000725     -0.008050
     -3.36572     -0.84401      7.87469        -0.009611      0.000299      0.002823
     -1.79150      0.15134      9.78832        -0.009303      0.010829     -0.003959
     -1.77989      1.36904      2.46068        -0.011760      0.000333      0.007214
     -1.74702      1.14399      7.34807        -0.006920     -0.003357     -0.010121
     -0.91719      1.81288      4.89976         0.009174      0.001326     -0.002422
     -0.81491      3.51533      6.93497         0.007193     -0.004372      0.000535
     -0.75789     -1.32523      7.79586        -0.007280      0.000720      0.006355
     -0.53954     -1.03140     11.87453        -0.008335      0.004320     -0.007426
     -0.44583     -4.61930      4.77803         0.025555      0.109333     -0.000890
      0.68946     -3.50051      7.69728        -0.012610     -0.001353      0.007633
      0.82878      5.57368      6.66712        -0.004852     -0.000311     -0.008732
      0.78652      1.15707      2.91042        -0.003623     -0.003927     -0.003531
      0.90090     -1.83977      9.81162         0.002257      0.005503     -0.000798
      0.88085      1.45398      6.87431        -0.003752     -0.010727      0.006880
      1.46406     -4.94313      9.80594         0.007182     -0.001423     -0.000480
      1.91147     -1.18877      7.46387        -0.004095     -0.005666     -0.002142
      1.76572     -0.37808      4.86322        -0.001836     -0.014576     -0.001246
     -2.11040      1.07849     12.20543        -0.015157      0.003040     -0.005329
      2.07090     -1.31121     12.14863        -0.011595     -0.000913      0.004249
     -1.76598      5.90602      7.25149        -0.000318     -0.003618      0.000166
      3.37036      1.18019      3.37510        -0.007424     -0.004087      0.020308
      3.67082      0.90245      6.61777        -0.003974     -0.004227     -0.018020
      4.52010      3.40698      6.95926        -0.013067     -0.000800     -0.009001
     -4.63507     -1.81152      8.16797        -0.015455     -0.003675     -0.001789
     -1.89586     -0.23874      8.19723        -0.016105      0.002958     -0.004077
     -1.88927     -0.29769     11.35869        -0.016117      0.007221     -0.009738
     -0.68959      5.04900      6.40118        -0.007010     -0.007120     -0.004324
     -0.58418      1.94109      6.49166         0.000289     -0.008619     -0.003506
     -0.55097      1.96878      3.32201        -0.004959     -0.000872     -0.008266
      0.71836     -1.93115      8.20302        -0.010992      0.000350      0.001089
      0.74825     -1.92755     11.41605        -0.014922      0.001782     -0.004496
      0.85207     -5.00535      8.30938        -0.015336     -0.002342      0.009254
      2.03622      0.25571      3.40157        -0.011590     -0.011131      0.001696
      4.90534      1.88078      6.46917        -0.008214     -0.001414     -0.007008
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82385687 eV

  ML energy  without entropy=     -320.82385687  ML energy(sigma->0) =     -320.82385687

      MLFF:  cpu time      0.0098: real time      0.0203
     LOOP+:  cpu time      0.0098: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.75392807 E(eV): -.32082386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1484  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25612   -14.19462   -14.45529     0.32088    -0.94003    -0.61589
  in kB     -28.38862   -28.26616   -28.78524     0.63898    -1.87191    -1.22644
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.388     -28.266     -28.785       0.639      -1.872      -1.226
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08795      0.24884      6.50708        -0.005566     -0.011691     -0.005144
      0.48906     -3.96032      4.79896         0.058976      0.025809      0.012763
      1.62751     -3.16996      4.74152         0.095191     -0.027396      0.028785
      1.42151     -2.03266      4.78799         0.030132     -0.004274      0.006969
     -1.83849      3.47159      8.67610         0.022350     -0.008751      0.006990
      2.24983     -3.41365      5.61879         0.019569     -0.015302      0.007587
     -5.05538     -1.69686      9.73702        -0.009419     -0.010646     -0.000703
     -4.24074     -3.35199      7.83524        -0.007229     -0.000744     -0.008040
     -3.36577     -0.84400      7.87471        -0.009597      0.000283      0.002817
     -1.79156      0.15141      9.78829        -0.009277      0.010814     -0.003963
     -1.77996      1.36904      2.46073        -0.011702      0.000343      0.007153
     -1.74706      1.14397      7.34802        -0.006932     -0.003346     -0.010102
     -0.91714      1.81289      4.89975         0.009099      0.001331     -0.002418
     -0.81487      3.51530      6.93497         0.007211     -0.004369      0.000538
     -0.75793     -1.32523      7.79590        -0.007275      0.000725      0.006329
     -0.53959     -1.03138     11.87448        -0.008331      0.004312     -0.007408
     -0.44569     -4.61865      4.77803         0.025760      0.108918     -0.000905
      0.68938     -3.50052      7.69733        -0.012594     -0.001341      0.007616
      0.82875      5.57368      6.66707        -0.004860     -0.000271     -0.008734
      0.78650      1.15705      2.91040        -0.003635     -0.003983     -0.003473
      0.90092     -1.83973      9.81161         0.002228      0.005504     -0.000792
      0.88083      1.45392      6.87435        -0.003773     -0.010747      0.006835
      1.46410     -4.94314      9.80594         0.007095     -0.001443     -0.000488
      1.91145     -1.18880      7.46385        -0.004093     -0.005680     -0.002142
      1.76571     -0.37816      4.86321        -0.001728     -0.014505     -0.001221
     -2.11049      1.07850     12.20540        -0.015083      0.003053     -0.005322
      2.07084     -1.31122     12.14865        -0.011572     -0.000931      0.004236
     -1.76599      5.90600      7.25149        -0.000337     -0.003654      0.000167
      3.37032      1.18016      3.37522        -0.007397     -0.004087      0.020123
      3.67080      0.90242      6.61766        -0.003949     -0.004223     -0.017870
      4.52002      3.40697      6.95921        -0.013046     -0.000796     -0.008984
     -4.63512     -1.81153      8.16796        -0.015420     -0.003713     -0.001800
     -1.89591     -0.23873      8.19722        -0.016092      0.002958     -0.004080
     -1.88933     -0.29767     11.35866        -0.016083      0.007237     -0.009741
     -0.68961      5.04898      6.40117        -0.006997     -0.007132     -0.004338
     -0.58418      1.94107      6.49165         0.000249     -0.008614     -0.003501
     -0.55099      1.96878      3.32199        -0.004943     -0.000898     -0.008232
      0.71833     -1.93114      8.20302        -0.011001      0.000356      0.001099
      0.74820     -1.92755     11.41604        -0.014916      0.001783     -0.004479
      0.85202     -5.00536      8.30941        -0.015302     -0.002338      0.009175
      2.03618      0.25568      3.40158        -0.011510     -0.011145      0.001671
      4.90532      1.88077      6.46915        -0.008203     -0.001408     -0.006974
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82415173 eV

  ML energy  without entropy=     -320.82415173  ML energy(sigma->0) =     -320.82415173

      MLFF:  cpu time      0.0107: real time      0.0131
     LOOP+:  cpu time      0.0107: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.75587637 E(eV): -.32082415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1485  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25704   -14.19622   -14.45293     0.32186    -0.93882    -0.61628
  in kB     -28.39046   -28.26933   -28.78053     0.64092    -1.86951    -1.22722
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.390     -28.269     -28.780       0.641      -1.870      -1.227
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08793      0.24880      6.50706        -0.005510     -0.011667     -0.005072
      0.48952     -3.96012      4.79906         0.058897      0.025766      0.012764
      1.62826     -3.17018      4.74174         0.094871     -0.027130      0.028797
      1.42246     -2.03279      4.78821         0.029994     -0.004226      0.006965
     -1.83779      3.47131      8.67632         0.022300     -0.008661      0.007002
      2.25045     -3.41414      5.61902         0.019496     -0.015176      0.007599
     -5.05543     -1.69692      9.73701        -0.009417     -0.010657     -0.000713
     -4.24078     -3.35199      7.83520        -0.007180     -0.000762     -0.008030
     -3.36583     -0.84400      7.87472        -0.009583      0.000268      0.002811
     -1.79161      0.15147      9.78827        -0.009251      0.010799     -0.003966
     -1.78003      1.36904      2.46077        -0.011645      0.000354      0.007093
     -1.74710      1.14395      7.34796        -0.006944     -0.003334     -0.010083
     -0.91708      1.81290      4.89974         0.009024      0.001336     -0.002415
     -0.81482      3.51528      6.93498         0.007229     -0.004366      0.000541
     -0.75797     -1.32523      7.79594        -0.007270      0.000730      0.006303
     -0.53964     -1.03135     11.87444        -0.008326      0.004304     -0.007390
     -0.44554     -4.61801      4.77802         0.025963      0.108504     -0.000919
      0.68931     -3.50053      7.69737        -0.012576     -0.001330      0.007600
      0.82872      5.57368      6.66701        -0.004868     -0.000231     -0.008735
      0.78648      1.15702      2.91038        -0.003647     -0.004038     -0.003417
      0.90093     -1.83970      9.81161         0.002199      0.005505     -0.000787
      0.88081      1.45386      6.87439        -0.003793     -0.010768      0.006790
      1.46414     -4.94315      9.80594         0.007008     -0.001464     -0.000496
      1.91142     -1.18884      7.46384        -0.004090     -0.005693     -0.002141
      1.76570     -0.37825      4.86321        -0.001621     -0.014435     -0.001197
     -2.11058      1.07852     12.20537        -0.015009      0.003066     -0.005315
      2.07077     -1.31122     12.14868        -0.011548     -0.000950      0.004222
     -1.76599      5.90598      7.25149        -0.000356     -0.003691      0.000169
      3.37027      1.18014      3.37534        -0.007371     -0.004087      0.019939
      3.67077      0.90240      6.61755        -0.003928     -0.004215     -0.017721
      4.51995      3.40697      6.95915        -0.013025     -0.000792     -0.008967
     -4.63518     -1.81155      8.16796        -0.015385     -0.003750     -0.001810
     -1.89596     -0.23872      8.19720        -0.016079      0.002958     -0.004083
     -1.88938     -0.29764     11.35863        -0.016049      0.007253     -0.009744
     -0.68963      5.04895      6.40115        -0.006984     -0.007143     -0.004351
     -0.58417      1.94104      6.49164         0.000210     -0.008608     -0.003496
     -0.55100      1.96878      3.32196        -0.004928     -0.000924     -0.008198
      0.71829     -1.93114      8.20302        -0.011010      0.000361      0.001109
      0.74815     -1.92754     11.41602        -0.014909      0.001785     -0.004462
      0.85197     -5.00537      8.30944        -0.015269     -0.002333      0.009097
      2.03614      0.25564      3.40158        -0.011430     -0.011160      0.001646
      4.90529      1.88077      6.46912        -0.008193     -0.001401     -0.006940
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82444549 eV

  ML energy  without entropy=     -320.82444549  ML energy(sigma->0) =     -320.82444549

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.75782300 E(eV): -.32082445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1486  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25798   -14.19781   -14.45056     0.32286    -0.93761    -0.61668
  in kB     -28.39233   -28.27250   -28.77581     0.64291    -1.86709    -1.22801
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.392     -28.272     -28.776       0.643      -1.867      -1.228
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08791      0.24876      6.50704        -0.005456     -0.011642     -0.005001
      0.48999     -3.95991      4.79916         0.058818      0.025723      0.012764
      1.62900     -3.17040      4.74197         0.094553     -0.026865      0.028809
      1.42341     -2.03293      4.78843         0.029857     -0.004178      0.006960
     -1.83708      3.47103      8.67654         0.022246     -0.008569      0.007013
      2.25106     -3.41462      5.61926         0.019423     -0.015050      0.007612
     -5.05549     -1.69699      9.73701        -0.009414     -0.010667     -0.000722
     -4.24082     -3.35200      7.83515        -0.007132     -0.000781     -0.008020
     -3.36589     -0.84400      7.87474        -0.009568      0.000252      0.002805
     -1.79167      0.15153      9.78825        -0.009225      0.010784     -0.003969
     -1.78010      1.36904      2.46081        -0.011587      0.000364      0.007033
     -1.74714      1.14393      7.34790        -0.006956     -0.003323     -0.010064
     -0.91703      1.81291      4.89972         0.008949      0.001341     -0.002411
     -0.81478      3.51525      6.93498         0.007246     -0.004362      0.000544
     -0.75802     -1.32522      7.79597        -0.007264      0.000735      0.006277
     -0.53969     -1.03133     11.87440        -0.008322      0.004296     -0.007371
     -0.44539     -4.61736      4.77802         0.026165      0.108090     -0.000934
      0.68924     -3.50054      7.69742        -0.012559     -0.001318      0.007583
      0.82869      5.57368      6.66696        -0.004876     -0.000192     -0.008736
      0.78646      1.15700      2.91036        -0.003658     -0.004092     -0.003361
      0.90094     -1.83967      9.81161         0.002170      0.005506     -0.000782
      0.88078      1.45380      6.87443        -0.003813     -0.010787      0.006745
      1.46419     -4.94316      9.80594         0.006922     -0.001485     -0.000503
      1.91140     -1.18887      7.46383        -0.004088     -0.005706     -0.002141
      1.76569     -0.37833      4.86320        -0.001516     -0.014364     -0.001173
     -2.11067      1.07854     12.20534        -0.014934      0.003080     -0.005308
      2.07070     -1.31123     12.14870        -0.011523     -0.000968      0.004209
     -1.76599      5.90595      7.25149        -0.000375     -0.003727      0.000170
      3.37023      1.18011      3.37546        -0.007344     -0.004087      0.019755
      3.67075      0.90237      6.61745        -0.003903     -0.004211     -0.017571
      4.51987      3.40696      6.95910        -0.013004     -0.000788     -0.008951
     -4.63523     -1.81156      8.16795        -0.015349     -0.003787     -0.001820
     -1.89602     -0.23871      8.19719        -0.016066      0.002958     -0.004086
     -1.88944     -0.29762     11.35860        -0.016014      0.007269     -0.009747
     -0.68966      5.04893      6.40114        -0.006971     -0.007154     -0.004364
     -0.58417      1.94101      6.49162         0.000170     -0.008602     -0.003491
     -0.55102      1.96878      3.32193        -0.004912     -0.000949     -0.008165
      0.71825     -1.93114      8.20303        -0.011018      0.000367      0.001119
      0.74810     -1.92753     11.41600        -0.014902      0.001786     -0.004445
      0.85192     -5.00538      8.30947        -0.015235     -0.002329      0.009019
      2.03610      0.25560      3.40159        -0.011351     -0.011173      0.001621
      4.90526      1.88076      6.46910        -0.008182     -0.001395     -0.006905
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82473816 eV

  ML energy  without entropy=     -320.82473816  ML energy(sigma->0) =     -320.82473816

      MLFF:  cpu time      0.0099: real time      0.0196
     LOOP+:  cpu time      0.0099: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.75976797 E(eV): -.32082474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1487  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25892   -14.19939   -14.44819     0.32386    -0.93640    -0.61708
  in kB     -28.39419   -28.27565   -28.77108     0.64492    -1.86469    -1.22880
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.394     -28.276     -28.771       0.645      -1.865      -1.229
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08789      0.24872      6.50702        -0.005402     -0.011618     -0.004930
      0.49045     -3.95971      4.79926         0.058738      0.025679      0.012764
      1.62975     -3.17061      4.74220         0.094236     -0.026602      0.028819
      1.42436     -2.03306      4.78865         0.029721     -0.004130      0.006955
     -1.83638      3.47076      8.67676         0.022192     -0.008479      0.007025
      2.25168     -3.41510      5.61950         0.019350     -0.014925      0.007625
     -5.05554     -1.69705      9.73700        -0.009412     -0.010677     -0.000732
     -4.24087     -3.35200      7.83510        -0.007083     -0.000800     -0.008009
     -3.36594     -0.84400      7.87476        -0.009554      0.000237      0.002799
     -1.79172      0.15160      9.78822        -0.009198      0.010769     -0.003972
     -1.78017      1.36904      2.46085        -0.011530      0.000374      0.006973
     -1.74718      1.14391      7.34784        -0.006967     -0.003311     -0.010044
     -0.91697      1.81291      4.89971         0.008875      0.001347     -0.002407
     -0.81474      3.51522      6.93498         0.007263     -0.004359      0.000547
     -0.75806     -1.32522      7.79601        -0.007259      0.000741      0.006250
     -0.53974     -1.03130     11.87435        -0.008317      0.004288     -0.007353
     -0.44523     -4.61672      4.77801         0.026365      0.107677     -0.000948
      0.68916     -3.50055      7.69746        -0.012542     -0.001306      0.007566
      0.82867      5.57367      6.66691        -0.004883     -0.000152     -0.008737
      0.78644      1.15698      2.91034        -0.003669     -0.004146     -0.003305
      0.90096     -1.83964      9.81160         0.002141      0.005507     -0.000777
      0.88076      1.45373      6.87447        -0.003834     -0.010807      0.006701
      1.46423     -4.94317      9.80593         0.006836     -0.001506     -0.000511
      1.91137     -1.18890      7.46382        -0.004085     -0.005719     -0.002141
      1.76568     -0.37842      4.86319        -0.001411     -0.014294     -0.001149
     -2.11076      1.07856     12.20531        -0.014860      0.003093     -0.005301
      2.07063     -1.31123     12.14873        -0.011499     -0.000987      0.004196
     -1.76599      5.90593      7.25149        -0.000395     -0.003762      0.000172
      3.37019      1.18009      3.37558        -0.007318     -0.004087      0.019572
      3.67073      0.90235      6.61734        -0.003878     -0.004206     -0.017422
      4.51979      3.40696      6.95905        -0.012983     -0.000784     -0.008934
     -4.63528     -1.81157      8.16794        -0.015314     -0.003824     -0.001830
     -1.89607     -0.23870      8.19718        -0.016053      0.002958     -0.004088
     -1.88949     -0.29759     11.35856        -0.015980      0.007284     -0.009749
     -0.68968      5.04890      6.40113        -0.006958     -0.007164     -0.004377
     -0.58417      1.94098      6.49161         0.000131     -0.008597     -0.003486
     -0.55104      1.96877      3.32190        -0.004897     -0.000974     -0.008131
      0.71822     -1.93114      8.20303        -0.011027      0.000373      0.001129
      0.74805     -1.92753     11.41599        -0.014895      0.001787     -0.004428
      0.85187     -5.00539      8.30950        -0.015202     -0.002324      0.008942
      2.03606      0.25556      3.40160        -0.011272     -0.011186      0.001596
      4.90523      1.88076      6.46907        -0.008172     -0.001389     -0.006871
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82502973 eV

  ML energy  without entropy=     -320.82502973  ML energy(sigma->0) =     -320.82502973

      MLFF:  cpu time      0.0100: real time      0.0195
     LOOP+:  cpu time      0.0100: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.76171129 E(eV): -.32082503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1488  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25984   -14.20096   -14.44581     0.32488    -0.93520    -0.61747
  in kB     -28.39603   -28.27877   -28.76635     0.64694    -1.86229    -1.22959
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.396     -28.279     -28.766       0.647      -1.862      -1.230
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08787      0.24868      6.50700        -0.005348     -0.011593     -0.004859
      0.49091     -3.95951      4.79936         0.058658      0.025636      0.012764
      1.63050     -3.17082      4.74242         0.093920     -0.026340      0.028829
      1.42531     -2.03319      4.78887         0.029585     -0.004083      0.006950
     -1.83567      3.47049      8.67698         0.022138     -0.008389      0.007035
      2.25230     -3.41558      5.61974         0.019277     -0.014800      0.007637
     -5.05560     -1.69711      9.73700        -0.009409     -0.010687     -0.000742
     -4.24091     -3.35200      7.83505        -0.007035     -0.000818     -0.007998
     -3.36600     -0.84400      7.87477        -0.009539      0.000222      0.002793
     -1.79178      0.15166      9.78820        -0.009172      0.010754     -0.003975
     -1.78024      1.36905      2.46089        -0.011473      0.000384      0.006914
     -1.74722      1.14389      7.34778        -0.006979     -0.003299     -0.010025
     -0.91692      1.81292      4.89969         0.008801      0.001352     -0.002404
     -0.81470      3.51520      6.93499         0.007280     -0.004356      0.000551
     -0.75810     -1.32521      7.79605        -0.007253      0.000746      0.006223
     -0.53979     -1.03128     11.87431        -0.008312      0.004279     -0.007334
     -0.44508     -4.61608      4.77801         0.026564      0.107264     -0.000962
      0.68909     -3.50055      7.69751        -0.012525     -0.001295      0.007549
      0.82864      5.57367      6.66686        -0.004891     -0.000112     -0.008738
      0.78641      1.15695      2.91032        -0.003680     -0.004200     -0.003250
      0.90097     -1.83960      9.81160         0.002112      0.005508     -0.000771
      0.88074      1.45367      6.87451        -0.003854     -0.010825      0.006657
      1.46427     -4.94318      9.80593         0.006750     -0.001527     -0.000518
      1.91135     -1.18894      7.46380        -0.004083     -0.005731     -0.002140
      1.76567     -0.37851      4.86318        -0.001308     -0.014223     -0.001125
     -2.11085      1.07858     12.20527        -0.014785      0.003106     -0.005293
      2.07056     -1.31124     12.14875        -0.011475     -0.001006      0.004183
     -1.76599      5.90591      7.25149        -0.000414     -0.003798      0.000174
      3.37014      1.18007      3.37570        -0.007291     -0.004087      0.019389
      3.67070      0.90232      6.61724        -0.003854     -0.004201     -0.017272
      4.51972      3.40695      6.95899        -0.012962     -0.000779     -0.008917
     -4.63533     -1.81158      8.16794        -0.015278     -0.003861     -0.001840
     -1.89613     -0.23869      8.19716        -0.016040      0.002958     -0.004091
     -1.88955     -0.29757     11.35853        -0.015945      0.007300     -0.009751
     -0.68970      5.04888      6.40111        -0.006945     -0.007175     -0.004389
     -0.58417      1.94095      6.49160         0.000091     -0.008590     -0.003481
     -0.55105      1.96877      3.32188        -0.004882     -0.000999     -0.008098
      0.71818     -1.93114      8.20303        -0.011035      0.000379      0.001139
      0.74800     -1.92752     11.41597        -0.014888      0.001788     -0.004411
      0.85181     -5.00539      8.30953        -0.015168     -0.002320      0.008864
      2.03603      0.25553      3.40160        -0.011194     -0.011199      0.001570
      4.90521      1.88075      6.46905        -0.008162     -0.001383     -0.006837
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82532022 eV

  ML energy  without entropy=     -320.82532022  ML energy(sigma->0) =     -320.82532022

      MLFF:  cpu time      0.0107: real time      0.0126
     LOOP+:  cpu time      0.0107: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.76365296 E(eV): -.32082532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1489  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26071   -14.20246   -14.44341     0.32585    -0.93403    -0.61783
  in kB     -28.39776   -28.28177   -28.76157     0.64887    -1.85996    -1.23031
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.398     -28.282     -28.762       0.649      -1.860      -1.230
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08785      0.24864      6.50699        -0.005295     -0.011568     -0.004788
      0.49138     -3.95930      4.79947         0.058578      0.025592      0.012763
      1.63125     -3.17104      4.74265         0.093605     -0.026080      0.028839
      1.42625     -2.03333      4.78909         0.029450     -0.004036      0.006944
     -1.83497      3.47022      8.67720         0.022085     -0.008299      0.007046
      2.25291     -3.41606      5.61998         0.019204     -0.014676      0.007650
     -5.05565     -1.69718      9.73699        -0.009406     -0.010697     -0.000751
     -4.24095     -3.35201      7.83501        -0.006986     -0.000836     -0.007987
     -3.36606     -0.84400      7.87479        -0.009525      0.000207      0.002787
     -1.79183      0.15173      9.78818        -0.009155      0.010748     -0.003985
     -1.78031      1.36905      2.46094        -0.011416      0.000394      0.006854
     -1.74726      1.14387      7.34772        -0.006991     -0.003287     -0.010005
     -0.91687      1.81293      4.89968         0.008727      0.001357     -0.002400
     -0.81465      3.51517      6.93499         0.007296     -0.004352      0.000555
     -0.75815     -1.32521      7.79609        -0.007247      0.000751      0.006197
     -0.53984     -1.03125     11.87426        -0.008307      0.004271     -0.007316
     -0.44492     -4.61544      4.77800         0.026761      0.106851     -0.000976
      0.68901     -3.50056      7.69755        -0.012507     -0.001283      0.007532
      0.82861      5.57367      6.66681        -0.004899     -0.000073     -0.008739
      0.78639      1.15693      2.91030        -0.003691     -0.004252     -0.003196
      0.90098     -1.83957      9.81159         0.002083      0.005509     -0.000766
      0.88072      1.45360      6.87455        -0.003874     -0.010844      0.006613
      1.46431     -4.94318      9.80593         0.006664     -0.001547     -0.000525
      1.91133     -1.18897      7.46379        -0.004080     -0.005744     -0.002140
      1.76566     -0.37859      4.86318        -0.001205     -0.014152     -0.001102
     -2.11094      1.07859     12.20524        -0.014711      0.003119     -0.005286
      2.07049     -1.31125     12.14878        -0.011450     -0.001024      0.004169
     -1.76600      5.90589      7.25149        -0.000433     -0.003833      0.000175
      3.37010      1.18004      3.37581        -0.007265     -0.004087      0.019207
      3.67068      0.90230      6.61713        -0.003829     -0.004197     -0.017123
      4.51964      3.40695      6.95894        -0.012940     -0.000775     -0.008900
     -4.63538     -1.81160      8.16793        -0.015242     -0.003897     -0.001849
     -1.89618     -0.23868      8.19715        -0.016026      0.002958     -0.004093
     -1.88960     -0.29754     11.35850        -0.015910      0.007315     -0.009753
     -0.68973      5.04886      6.40110        -0.006932     -0.007185     -0.004401
     -0.58417      1.94092      6.49159         0.000052     -0.008584     -0.003475
     -0.55107      1.96877      3.32185        -0.004857     -0.001034     -0.008058
      0.71814     -1.93114      8.20304        -0.011043      0.000384      0.001148
      0.74795     -1.92752     11.41596        -0.014880      0.001789     -0.004395
      0.85176     -5.00540      8.30956        -0.015134     -0.002315      0.008787
      2.03599      0.25549      3.40161        -0.011116     -0.011211      0.001544
      4.90518      1.88075      6.46903        -0.008152     -0.001377     -0.006802
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82560962 eV

  ML energy  without entropy=     -320.82560962  ML energy(sigma->0) =     -320.82560962

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.76559299 E(eV): -.32082561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1490  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26162   -14.20401   -14.44102     0.32687    -0.93283    -0.61823
  in kB     -28.39957   -28.28484   -28.75682     0.65091    -1.85757    -1.23109
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.399     -28.285     -28.757       0.651      -1.858      -1.231
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08783      0.24859      6.50697        -0.005243     -0.011542     -0.004717
      0.49185     -3.95910      4.79957         0.058498      0.025548      0.012762
      1.63200     -3.17125      4.74288         0.093291     -0.025821      0.028847
      1.42720     -2.03346      4.78931         0.029316     -0.003989      0.006938
     -1.83426      3.46995      8.67743         0.022032     -0.008211      0.007057
      2.25353     -3.41653      5.62023         0.019132     -0.014553      0.007662
     -5.05571     -1.69724      9.73699        -0.009403     -0.010707     -0.000760
     -4.24099     -3.35201      7.83496        -0.006938     -0.000854     -0.007976
     -3.36611     -0.84399      7.87481        -0.009510      0.000192      0.002781
     -1.79189      0.15179      9.78815        -0.009128      0.010732     -0.003987
     -1.78038      1.36905      2.46098        -0.011359      0.000404      0.006795
     -1.74730      1.14385      7.34766        -0.007003     -0.003275     -0.009986
     -0.91682      1.81294      4.89966         0.008654      0.001362     -0.002396
     -0.81461      3.51515      6.93499         0.007313     -0.004349      0.000559
     -0.75819     -1.32520      7.79612        -0.007241      0.000757      0.006170
     -0.53989     -1.03122     11.87422        -0.008302      0.004262     -0.007297
     -0.44477     -4.61480      4.77800         0.026957      0.106439     -0.000989
      0.68894     -3.50057      7.69760        -0.012490     -0.001272      0.007515
      0.82858      5.57367      6.66676        -0.004906     -0.000033     -0.008739
      0.78637      1.15690      2.91028        -0.003702     -0.004304     -0.003143
      0.90099     -1.83954      9.81159         0.002054      0.005509     -0.000761
      0.88069      1.45354      6.87459        -0.003894     -0.010862      0.006570
      1.46435     -4.94319      9.80592         0.006578     -0.001568     -0.000533
      1.91130     -1.18901      7.46378        -0.004078     -0.005756     -0.002140
      1.76565     -0.37868      4.86317        -0.001104     -0.014080     -0.001079
     -2.11102      1.07861     12.20521        -0.014636      0.003132     -0.005278
      2.07043     -1.31125     12.14880        -0.011425     -0.001043      0.004156
     -1.76600      5.90587      7.25149        -0.000452     -0.003868      0.000177
      3.37006      1.18002      3.37593        -0.007238     -0.004087      0.019026
      3.67066      0.90227      6.61703        -0.003806     -0.004192     -0.016975
      4.51956      3.40694      6.95889        -0.012919     -0.000771     -0.008883
     -4.63544     -1.81161      8.16793        -0.015206     -0.003934     -0.001858
     -1.89624     -0.23867      8.19714        -0.016013      0.002958     -0.004095
     -1.88965     -0.29752     11.35846        -0.015875      0.007330     -0.009754
     -0.68975      5.04883      6.40108        -0.006919     -0.007195     -0.004413
     -0.58417      1.94089      6.49158         0.000013     -0.008577     -0.003469
     -0.55109      1.96876      3.32182        -0.004842     -0.001057     -0.008025
      0.71810     -1.93114      8.20304        -0.011051      0.000390      0.001158
      0.74790     -1.92751     11.41594        -0.014873      0.001790     -0.004378
      0.85171     -5.00541      8.30959        -0.015100     -0.002311      0.008710
      2.03595      0.25545      3.40161        -0.011039     -0.011222      0.001518
      4.90515      1.88074      6.46900        -0.008142     -0.001371     -0.006768
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82589795 eV

  ML energy  without entropy=     -320.82589795  ML energy(sigma->0) =     -320.82589795

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.76753139 E(eV): -.32082590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1491  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26252   -14.20553   -14.43863     0.32790    -0.93163    -0.61862
  in kB     -28.40136   -28.28789   -28.75207     0.65296    -1.85519    -1.23188
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.401     -28.288     -28.752       0.653      -1.855      -1.232
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08781      0.24855      6.50695        -0.005191     -0.011517     -0.004647
      0.49231     -3.95889      4.79967         0.058418      0.025503      0.012761
      1.63274     -3.17146      4.74311         0.092978     -0.025564      0.028855
      1.42814     -2.03359      4.78953         0.029183     -0.003942      0.006931
     -1.83356      3.46968      8.67765         0.021980     -0.008124      0.007067
      2.25414     -3.41700      5.62047         0.019060     -0.014429      0.007674
     -5.05577     -1.69730      9.73699        -0.009400     -0.010716     -0.000769
     -4.24104     -3.35202      7.83491        -0.006889     -0.000873     -0.007964
     -3.36617     -0.84399      7.87482        -0.009495      0.000177      0.002776
     -1.79194      0.15185      9.78813        -0.009100      0.010716     -0.003988
     -1.78045      1.36905      2.46102        -0.011301      0.000415      0.006737
     -1.74735      1.14383      7.34760        -0.007014     -0.003263     -0.009966
     -0.91676      1.81295      4.89965         0.008580      0.001367     -0.002392
     -0.81457      3.51512      6.93500         0.007329     -0.004345      0.000563
     -0.75823     -1.32520      7.79616        -0.007236      0.000762      0.006143
     -0.53994     -1.03120     11.87418        -0.008297      0.004254     -0.007279
     -0.44461     -4.61416      4.77799         0.027152      0.106027     -0.001003
      0.68886     -3.50058      7.69764        -0.012472     -0.001260      0.007498
      0.82855      5.57367      6.66670        -0.004914      0.000006     -0.008740
      0.78635      1.15688      2.91026        -0.003712     -0.004356     -0.003090
      0.90101     -1.83951      9.81158         0.002025      0.005510     -0.000756
      0.88067      1.45348      6.87463        -0.003915     -0.010879      0.006527
      1.46439     -4.94320      9.80592         0.006492     -0.001588     -0.000540
      1.91128     -1.18904      7.46377        -0.004076     -0.005768     -0.002140
      1.76565     -0.37876      4.86316        -0.001004     -0.014009     -0.001056
     -2.11111      1.07863     12.20518        -0.014562      0.003145     -0.005271
      2.07036     -1.31126     12.14883        -0.011400     -0.001062      0.004143
     -1.76600      5.90584      7.25149        -0.000472     -0.003902      0.000178
      3.37001      1.17999      3.37605        -0.007211     -0.004087      0.018845
      3.67063      0.90225      6.61693        -0.003782     -0.004187     -0.016826
      4.51948      3.40694      6.95883        -0.012898     -0.000767     -0.008865
     -4.63549     -1.81162      8.16792        -0.015170     -0.003970     -0.001867
     -1.89629     -0.23866      8.19712        -0.015999      0.002957     -0.004098
     -1.88971     -0.29749     11.35843        -0.015840      0.007345     -0.009756
     -0.68978      5.04881      6.40107        -0.006906     -0.007204     -0.004424
     -0.58417      1.94086      6.49156        -0.000027     -0.008570     -0.003463
     -0.55110      1.96876      3.32179        -0.004828     -0.001081     -0.007992
      0.71807     -1.93114      8.20305        -0.011059      0.000396      0.001167
      0.74785     -1.92750     11.41593        -0.014864      0.001791     -0.004361
      0.85166     -5.00542      8.30962        -0.015066     -0.002306      0.008633
      2.03591      0.25541      3.40162        -0.010962     -0.011233      0.001492
      4.90512      1.88074      6.46898        -0.008133     -0.001365     -0.006733
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82618521 eV

  ML energy  without entropy=     -320.82618521  ML energy(sigma->0) =     -320.82618521

      MLFF:  cpu time      0.0159: real time      0.0257
     LOOP+:  cpu time      0.0159: real time      0.0257

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.76946817 E(eV): -.32082619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1492  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26341   -14.20705   -14.43624     0.32894    -0.93044    -0.61901
  in kB     -28.40314   -28.29091   -28.74730     0.65503    -1.85282    -1.23266
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.403     -28.291     -28.747       0.655      -1.853      -1.233
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08779      0.24851      6.50693        -0.005140     -0.011491     -0.004577
      0.49278     -3.95869      4.79977         0.058337      0.025459      0.012759
      1.63349     -3.17166      4.74334         0.092666     -0.025308      0.028862
      1.42908     -2.03372      4.78976         0.029050     -0.003896      0.006925
     -1.83285      3.46942      8.67788         0.021928     -0.008037      0.007077
      2.25475     -3.41747      5.62071         0.018988     -0.014307      0.007686
     -5.05582     -1.69737      9.73698        -0.009397     -0.010726     -0.000778
     -4.24108     -3.35202      7.83486        -0.006841     -0.000891     -0.007952
     -3.36623     -0.84399      7.87484        -0.009481      0.000163      0.002770
     -1.79199      0.15192      9.78811        -0.009073      0.010700     -0.003990
     -1.78051      1.36906      2.46106        -0.011245      0.000425      0.006678
     -1.74739      1.14381      7.34754        -0.007026     -0.003251     -0.009946
     -0.91671      1.81295      4.89964         0.008508      0.001372     -0.002388
     -0.81452      3.51509      6.93500         0.007345     -0.004341      0.000567
     -0.75828     -1.32520      7.79620        -0.007230      0.000767      0.006116
     -0.53999     -1.03117     11.87413        -0.008292      0.004245     -0.007260
     -0.44445     -4.61352      4.77798         0.027345      0.105615     -0.001016
      0.68879     -3.50058      7.69769        -0.012454     -0.001249      0.007481
      0.82852      5.57367      6.66665        -0.004921      0.000045     -0.008740
      0.78633      1.15685      2.91024        -0.003722     -0.004407     -0.003038
      0.90102     -1.83947      9.81158         0.001996      0.005511     -0.000751
      0.88065      1.45341      6.87467        -0.003934     -0.010896      0.006484
      1.46443     -4.94321      9.80592         0.006406     -0.001609     -0.000547
      1.91125     -1.18908      7.46375        -0.004073     -0.005780     -0.002140
      1.76564     -0.37884      4.86316        -0.000905     -0.013938     -0.001034
     -2.11120      1.07865     12.20515        -0.014487      0.003158     -0.005263
      2.07029     -1.31126     12.14885        -0.011375     -0.001080      0.004129
     -1.76600      5.90582      7.25150        -0.000491     -0.003937      0.000180
      3.36997      1.17997      3.37616        -0.007185     -0.004087      0.018665
      3.67061      0.90222      6.61682        -0.003759     -0.004182     -0.016679
      4.51941      3.40694      6.95878        -0.012876     -0.000764     -0.008848
     -4.63554     -1.81164      8.16791        -0.015134     -0.004006     -0.001876
     -1.89634     -0.23865      8.19711        -0.015985      0.002958     -0.004100
     -1.88976     -0.29747     11.35840        -0.015804      0.007360     -0.009758
     -0.68980      5.04878      6.40105        -0.006893     -0.007214     -0.004435
     -0.58417      1.94083      6.49155        -0.000066     -0.008563     -0.003457
     -0.55112      1.96876      3.32177        -0.004814     -0.001104     -0.007960
      0.71803     -1.93113      8.20305        -0.011067      0.000401      0.001175
      0.74780     -1.92750     11.41591        -0.014856      0.001791     -0.004344
      0.85161     -5.00542      8.30965        -0.015032     -0.002302      0.008556
      2.03587      0.25537      3.40162        -0.010886     -0.011244      0.001466
      4.90510      1.88073      6.46896        -0.008123     -0.001360     -0.006699
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82647141 eV

  ML energy  without entropy=     -320.82647141  ML energy(sigma->0) =     -320.82647141

      MLFF:  cpu time      0.0147: real time      0.0200
     LOOP+:  cpu time      0.0147: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.77140333 E(eV): -.32082647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1493  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26430   -14.20855   -14.43385     0.32998    -0.92925    -0.61940
  in kB     -28.40490   -28.29390   -28.74254     0.65710    -1.85045    -1.23344
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.405     -28.294     -28.743       0.657      -1.850      -1.233
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08777      0.24847      6.50692        -0.005090     -0.011465     -0.004507
      0.49325     -3.95849      4.79987         0.058256      0.025414      0.012757
      1.63424     -3.17187      4.74357         0.092355     -0.025054      0.028868
      1.43002     -2.03384      4.78998         0.028917     -0.003850      0.006917
     -1.83215      3.46915      8.67810         0.021876     -0.007952      0.007087
      2.25537     -3.41793      5.62096         0.018916     -0.014185      0.007698
     -5.05588     -1.69743      9.73698        -0.009393     -0.010735     -0.000787
     -4.24112     -3.35203      7.83481        -0.006792     -0.000909     -0.007940
     -3.36628     -0.84399      7.87486        -0.009466      0.000148      0.002764
     -1.79205      0.15198      9.78808        -0.009045      0.010683     -0.003991
     -1.78058      1.36906      2.46110        -0.011188      0.000435      0.006620
     -1.74743      1.14379      7.34748        -0.007037     -0.003239     -0.009926
     -0.91666      1.81296      4.89962         0.008435      0.001377     -0.002384
     -0.81448      3.51507      6.93500         0.007360     -0.004337      0.000571
     -0.75832     -1.32519      7.79623        -0.007223      0.000772      0.006088
     -0.54004     -1.03115     11.87409        -0.008286      0.004236     -0.007241
     -0.44428     -4.61288      4.77798         0.027537      0.105204     -0.001029
      0.68871     -3.50059      7.69773        -0.012436     -0.001237      0.007464
      0.82849      5.57367      6.66660        -0.004929      0.000085     -0.008740
      0.78630      1.15683      2.91022        -0.003732     -0.004457     -0.002986
      0.90103     -1.83944      9.81157         0.001968      0.005511     -0.000746
      0.88062      1.45334      6.87471        -0.003954     -0.010912      0.006442
      1.46447     -4.94322      9.80591         0.006321     -0.001630     -0.000554
      1.91123     -1.18911      7.46374        -0.004071     -0.005792     -0.002140
      1.76563     -0.37893      4.86315        -0.000807     -0.013866     -0.001011
     -2.11129      1.07867     12.20512        -0.014413      0.003170     -0.005255
      2.07022     -1.31127     12.14888        -0.011350     -0.001099      0.004116
     -1.76601      5.90580      7.25150        -0.000511     -0.003971      0.000181
      3.36993      1.17994      3.37627        -0.007158     -0.004088      0.018485
      3.67059      0.90220      6.61672        -0.003737     -0.004178     -0.016531
      4.51933      3.40693      6.95873        -0.012854     -0.000760     -0.008831
     -4.63559     -1.81165      8.16791        -0.015098     -0.004041     -0.001885
     -1.89640     -0.23864      8.19709        -0.015971      0.002958     -0.004102
     -1.88982     -0.29744     11.35836        -0.015768      0.007375     -0.009759
     -0.68982      5.04876      6.40104        -0.006881     -0.007223     -0.004446
     -0.58417      1.94080      6.49154        -0.000105     -0.008556     -0.003451
     -0.55114      1.96875      3.32174        -0.004800     -0.001127     -0.007927
      0.71799     -1.93113      8.20305        -0.011075      0.000407      0.001184
      0.74775     -1.92749     11.41590        -0.014847      0.001792     -0.004328
      0.85156     -5.00543      8.30968        -0.014998     -0.002297      0.008479
      2.03584      0.25534      3.40163        -0.010810     -0.011253      0.001439
      4.90507      1.88073      6.46894        -0.008113     -0.001354     -0.006664
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82675654 eV

  ML energy  without entropy=     -320.82675654  ML energy(sigma->0) =     -320.82675654

      MLFF:  cpu time      0.0144: real time      0.0229
     LOOP+:  cpu time      0.0144: real time      0.0229

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.77333688 E(eV): -.32082676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1494  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26517   -14.21004   -14.43145     0.33103    -0.92807    -0.61979
  in kB     -28.40665   -28.29686   -28.73776     0.65919    -1.84809    -1.23421
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.406     -28.297     -28.738       0.659      -1.848      -1.234
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08776      0.24843      6.50690        -0.005040     -0.011439     -0.004438
      0.49372     -3.95828      4.79998         0.058175      0.025368      0.012755
      1.63498     -3.17208      4.74380         0.092045     -0.024801      0.028873
      1.43096     -2.03397      4.79020         0.028786     -0.003804      0.006910
     -1.83144      3.46889      8.67833         0.021824     -0.007867      0.007097
      2.25598     -3.41840      5.62121         0.018844     -0.014063      0.007709
     -5.05594     -1.69750      9.73697        -0.009390     -0.010744     -0.000795
     -4.24116     -3.35203      7.83477        -0.006744     -0.000927     -0.007928
     -3.36634     -0.84399      7.87487        -0.009451      0.000133      0.002759
     -1.79210      0.15205      9.78806        -0.009018      0.010667     -0.003993
     -1.78065      1.36906      2.46114        -0.011131      0.000445      0.006562
     -1.74747      1.14377      7.34742        -0.007048     -0.003227     -0.009905
     -0.91661      1.81297      4.89961         0.008363      0.001382     -0.002380
     -0.81443      3.51504      6.93501         0.007375     -0.004333      0.000575
     -0.75836     -1.32519      7.79627        -0.007217      0.000778      0.006061
     -0.54009     -1.03112     11.87405        -0.008281      0.004228     -0.007222
     -0.44412     -4.61224      4.77797         0.027727      0.104793     -0.001042
      0.68864     -3.50060      7.69778        -0.012418     -0.001226      0.007446
      0.82846      5.57367      6.66655        -0.004936      0.000124     -0.008739
      0.78628      1.15680      2.91020        -0.003742     -0.004506     -0.002935
      0.90104     -1.83941      9.81157         0.001939      0.005512     -0.000741
      0.88060      1.45328      6.87475        -0.003974     -0.010928      0.006400
      1.46451     -4.94323      9.80591         0.006236     -0.001650     -0.000561
      1.91120     -1.18914      7.46373        -0.004068     -0.005804     -0.002140
      1.76563     -0.37901      4.86314        -0.000710     -0.013795     -0.000989
     -2.11138      1.07869     12.20508        -0.014338      0.003183     -0.005247
      2.07015     -1.31128     12.14890        -0.011325     -0.001117      0.004102
     -1.76601      5.90577      7.25150        -0.000530     -0.004005      0.000183
      3.36988      1.17992      3.37639        -0.007131     -0.004088      0.018306
      3.67057      0.90217      6.61662        -0.003714     -0.004173     -0.016384
      4.51925      3.40693      6.95867        -0.012832     -0.000756     -0.008813
     -4.63564     -1.81166      8.16790        -0.015061     -0.004077     -0.001893
     -1.89645     -0.23863      8.19708        -0.015956      0.002958     -0.004104
     -1.88987     -0.29742     11.35833        -0.015733      0.007389     -0.009760
     -0.68985      5.04873      6.40102        -0.006868     -0.007232     -0.004456
     -0.58417      1.94077      6.49153        -0.000144     -0.008548     -0.003445
     -0.55115      1.96875      3.32171        -0.004786     -0.001149     -0.007895
      0.71795     -1.93113      8.20306        -0.011082      0.000412      0.001193
      0.74770     -1.92749     11.41588        -0.014839      0.001792     -0.004311
      0.85150     -5.00544      8.30971        -0.014964     -0.002293      0.008403
      2.03580      0.25530      3.40163        -0.010735     -0.011263      0.001412
      4.90504      1.88072      6.46891        -0.008104     -0.001349     -0.006629
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82704061 eV

  ML energy  without entropy=     -320.82704061  ML energy(sigma->0) =     -320.82704061

      MLFF:  cpu time      0.0140: real time      0.0195
     LOOP+:  cpu time      0.0140: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.77526884 E(eV): -.32082704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1495  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26604   -14.21152   -14.42905     0.33209    -0.92689    -0.62018
  in kB     -28.40838   -28.29980   -28.73298     0.66130    -1.84573    -1.23498
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.408     -28.300     -28.733       0.661      -1.846      -1.235
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08774      0.24839      6.50688        -0.004991     -0.011413     -0.004369
      0.49419     -3.95808      4.80008         0.058094      0.025323      0.012752
      1.63573     -3.17228      4.74404         0.091736     -0.024550      0.028877
      1.43189     -2.03410      4.79042         0.028655     -0.003758      0.006902
     -1.83073      3.46863      8.67856         0.021773     -0.007783      0.007107
      2.25659     -3.41886      5.62145         0.018773     -0.013942      0.007721
     -5.05599     -1.69756      9.73697        -0.009386     -0.010753     -0.000804
     -4.24120     -3.35204      7.83472        -0.006695     -0.000944     -0.007916
     -3.36640     -0.84399      7.87489        -0.009436      0.000119      0.002753
     -1.79216      0.15211      9.78803        -0.008990      0.010650     -0.003994
     -1.78072      1.36906      2.46118        -0.011075      0.000454      0.006504
     -1.74752      1.14375      7.34736        -0.007060     -0.003214     -0.009885
     -0.91656      1.81298      4.89959         0.008291      0.001386     -0.002376
     -0.81439      3.51501      6.93501         0.007390     -0.004329      0.000580
     -0.75841     -1.32518      7.79631        -0.007211      0.000783      0.006034
     -0.54014     -1.03110     11.87400        -0.008275      0.004219     -0.007203
     -0.44395     -4.61160      4.77797         0.027916      0.104382     -0.001055
      0.68856     -3.50061      7.69782        -0.012400     -0.001215      0.007429
      0.82843      5.57367      6.66649        -0.004944      0.000163     -0.008739
      0.78626      1.15677      2.91018        -0.003752     -0.004555     -0.002885
      0.90106     -1.83937      9.81156         0.001910      0.005512     -0.000736
      0.88058      1.45321      6.87479        -0.003994     -0.010944      0.006359
      1.46455     -4.94324      9.80591         0.006150     -0.001671     -0.000568
      1.91118     -1.18918      7.46371        -0.004066     -0.005815     -0.002140
      1.76562     -0.37910      4.86314        -0.000614     -0.013723     -0.000968
     -2.11146      1.07871     12.20505        -0.014264      0.003196     -0.005240
      2.07008     -1.31128     12.14893        -0.011299     -0.001136      0.004089
     -1.76601      5.90575      7.25150        -0.000550     -0.004038      0.000185
      3.36984      1.17989      3.37650        -0.007105     -0.004088      0.018127
      3.67054      0.90215      6.61652        -0.003692     -0.004168     -0.016237
      4.51917      3.40692      6.95862        -0.012810     -0.000752     -0.008796
     -4.63570     -1.81168      8.16789        -0.015025     -0.004112     -0.001901
     -1.89651     -0.23862      8.19707        -0.015941      0.002958     -0.004106
     -1.88993     -0.29739     11.35830        -0.015697      0.007403     -0.009760
     -0.68987      5.04871      6.40101        -0.006855     -0.007240     -0.004466
     -0.58417      1.94074      6.49152        -0.000183     -0.008541     -0.003439
     -0.55117      1.96875      3.32168        -0.004771     -0.001172     -0.007862
      0.71791     -1.93113      8.20306        -0.011090      0.000418      0.001201
      0.74765     -1.92748     11.41587        -0.014829      0.001793     -0.004295
      0.85145     -5.00545      8.30974        -0.014930     -0.002288      0.008326
      2.03576      0.25526      3.40164        -0.010661     -0.011271      0.001385
      4.90501      1.88072      6.46889        -0.008095     -0.001344     -0.006594
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82732364 eV

  ML energy  without entropy=     -320.82732364  ML energy(sigma->0) =     -320.82732364

      MLFF:  cpu time      0.0109: real time      0.0198
     LOOP+:  cpu time      0.0109: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.77719920 E(eV): -.32082732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1496  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26691   -14.21304   -14.42674     0.33317    -0.92575    -0.62055
  in kB     -28.41011   -28.30284   -28.72837     0.66345    -1.84348    -1.23572
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.410     -28.303     -28.728       0.663      -1.843      -1.236
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08772      0.24835      6.50687        -0.004942     -0.011387     -0.004300
      0.49466     -3.95787      4.80018         0.058013      0.025277      0.012749
      1.63648     -3.17248      4.74427         0.091428     -0.024300      0.028880
      1.43283     -2.03422      4.79065         0.028524     -0.003712      0.006894
     -1.83003      3.46838      8.67879         0.021723     -0.007703      0.007119
      2.25720     -3.41931      5.62170         0.018701     -0.013821      0.007732
     -5.05605     -1.69763      9.73696        -0.009382     -0.010762     -0.000812
     -4.24124     -3.35205      7.83467        -0.006647     -0.000961     -0.007903
     -3.36646     -0.84399      7.87491        -0.009420      0.000105      0.002748
     -1.79221      0.15218      9.78801        -0.008962      0.010633     -0.003996
     -1.78079      1.36907      2.46122        -0.011019      0.000464      0.006446
     -1.74756      1.14373      7.34730        -0.007071     -0.003202     -0.009864
     -0.91651      1.81299      4.89958         0.008219      0.001391     -0.002371
     -0.81435      3.51499      6.93501         0.007405     -0.004325      0.000585
     -0.75845     -1.32518      7.79634        -0.007205      0.000789      0.006006
     -0.54019     -1.03107     11.87396        -0.008269      0.004210     -0.007184
     -0.44379     -4.61096      4.77796         0.028100      0.103981     -0.001054
      0.68849     -3.50062      7.69787        -0.012382     -0.001204      0.007412
      0.82840      5.57367      6.66644        -0.004951      0.000202     -0.008738
      0.78624      1.15675      2.91016        -0.003762     -0.004602     -0.002835
      0.90107     -1.83934      9.81156         0.001881      0.005512     -0.000732
      0.88055      1.45315      6.87483        -0.004014     -0.010959      0.006318
      1.46459     -4.94325      9.80590         0.006065     -0.001691     -0.000574
      1.91115     -1.18921      7.46370        -0.004064     -0.005827     -0.002140
      1.76562     -0.37918      4.86313        -0.000520     -0.013651     -0.000946
     -2.11155      1.07873     12.20502        -0.014189      0.003208     -0.005231
      2.07001     -1.31129     12.14895        -0.011274     -0.001155      0.004075
     -1.76602      5.90573      7.25150        -0.000569     -0.004072      0.000186
      3.36979      1.17987      3.37661        -0.007078     -0.004089      0.017949
      3.67052      0.90212      6.61642        -0.003670     -0.004163     -0.016090
      4.51909      3.40692      6.95857        -0.012790     -0.000745     -0.008780
     -4.63575     -1.81169      8.16789        -0.014988     -0.004147     -0.001909
     -1.89656     -0.23861      8.19705        -0.015927      0.002958     -0.004108
     -1.88998     -0.29737     11.35826        -0.015657      0.007409     -0.009773
     -0.68989      5.04868      6.40099        -0.006843     -0.007249     -0.004475
     -0.58417      1.94071      6.49151        -0.000223     -0.008533     -0.003432
     -0.55119      1.96874      3.32166        -0.004757     -0.001194     -0.007830
      0.71788     -1.93113      8.20307        -0.011097      0.000423      0.001209
      0.74760     -1.92747     11.41585        -0.014820      0.001793     -0.004278
      0.85140     -5.00546      8.30977        -0.014896     -0.002284      0.008250
      2.03572      0.25522      3.40164        -0.010587     -0.011279      0.001358
      4.90498      1.88072      6.46887        -0.008086     -0.001339     -0.006559
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82760562 eV

  ML energy  without entropy=     -320.82760562  ML energy(sigma->0) =     -320.82760562

      MLFF:  cpu time      0.0099: real time      0.0150
     LOOP+:  cpu time      0.0099: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.77912798 E(eV): -.32082761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1497  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26776   -14.21450   -14.42433     0.33424    -0.92458    -0.62094
  in kB     -28.41180   -28.30573   -28.72358     0.66558    -1.84114    -1.23649
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.412     -28.306     -28.724       0.666      -1.841      -1.236
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08770      0.24831      6.50685        -0.004894     -0.011360     -0.004231
      0.49513     -3.95767      4.80028         0.057932      0.025231      0.012746
      1.63722     -3.17268      4.74450         0.091121     -0.024052      0.028883
      1.43376     -2.03434      4.79087         0.028394     -0.003667      0.006885
     -1.82932      3.46812      8.67902         0.021672     -0.007621      0.007129
      2.25781     -3.41977      5.62195         0.018630     -0.013701      0.007744
     -5.05611     -1.69769      9.73696        -0.009378     -0.010771     -0.000821
     -4.24128     -3.35205      7.83462        -0.006599     -0.000978     -0.007890
     -3.36651     -0.84399      7.87492        -0.009405      0.000090      0.002742
     -1.79227      0.15224      9.78799        -0.008933      0.010617     -0.003999
     -1.78085      1.36907      2.46126        -0.010963      0.000474      0.006388
     -1.74760      1.14371      7.34724        -0.007082     -0.003189     -0.009843
     -0.91645      1.81300      4.89956         0.008147      0.001396     -0.002367
     -0.81430      3.51496      6.93502         0.007419     -0.004321      0.000589
     -0.75849     -1.32517      7.79638        -0.007199      0.000794      0.005979
     -0.54024     -1.03105     11.87391        -0.008263      0.004200     -0.007164
     -0.44362     -4.61033      4.77795         0.028285      0.103570     -0.001067
      0.68841     -3.50062      7.69791        -0.012363     -0.001192      0.007394
      0.82837      5.57367      6.66639        -0.004958      0.000241     -0.008737
      0.78621      1.15672      2.91015        -0.003772     -0.004650     -0.002786
      0.90108     -1.83931      9.81156         0.001852      0.005513     -0.000727
      0.88053      1.45308      6.87487        -0.004033     -0.010974      0.006277
      1.46462     -4.94326      9.80590         0.005981     -0.001711     -0.000581
      1.91113     -1.18925      7.46369        -0.004061     -0.005838     -0.002140
      1.76561     -0.37927      4.86313        -0.000426     -0.013579     -0.000925
     -2.11164      1.07875     12.20499        -0.014115      0.003220     -0.005224
      2.06994     -1.31130     12.14898        -0.011248     -0.001173      0.004061
     -1.76602      5.90570      7.25150        -0.000589     -0.004105      0.000188
      3.36975      1.17984      3.37672        -0.007051     -0.004089      0.017772
      3.67050      0.90210      6.61632        -0.003648     -0.004158     -0.015944
      4.51902      3.40691      6.95851        -0.012768     -0.000741     -0.008762
     -4.63580     -1.81171      8.16788        -0.014951     -0.004181     -0.001917
     -1.89662     -0.23860      8.19704        -0.015911      0.002958     -0.004109
     -1.89003     -0.29734     11.35823        -0.015621      0.007423     -0.009772
     -0.68992      5.04866      6.40097        -0.006830     -0.007257     -0.004484
     -0.58417      1.94069      6.49149        -0.000261     -0.008524     -0.003426
     -0.55120      1.96874      3.32163        -0.004743     -0.001216     -0.007797
      0.71784     -1.93113      8.20307        -0.011104      0.000429      0.001217
      0.74754     -1.92747     11.41584        -0.014811      0.001793     -0.004262
      0.85135     -5.00546      8.30980        -0.014861     -0.002280      0.008174
      2.03569      0.25518      3.40165        -0.010513     -0.011287      0.001331
      4.90496      1.88071      6.46884        -0.008077     -0.001334     -0.006525
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82788656 eV

  ML energy  without entropy=     -320.82788656  ML energy(sigma->0) =     -320.82788656

      MLFF:  cpu time      0.0099: real time      0.0223
     LOOP+:  cpu time      0.0099: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.78105520 E(eV): -.32082789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1498  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26861   -14.21594   -14.42192     0.33531    -0.92341    -0.62132
  in kB     -28.41349   -28.30860   -28.71878     0.66772    -1.83881    -1.23726
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.413     -28.308     -28.719       0.668      -1.839      -1.237
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08768      0.24826      6.50684        -0.004847     -0.011334     -0.004163
      0.49560     -3.95746      4.80039         0.057850      0.025185      0.012743
      1.63796     -3.17288      4.74474         0.090815     -0.023806      0.028885
      1.43469     -2.03446      4.79110         0.028265     -0.003622      0.006876
     -1.82861      3.46787      8.67925         0.021622     -0.007539      0.007139
      2.25842     -3.42022      5.62220         0.018559     -0.013581      0.007755
     -5.05616     -1.69776      9.73695        -0.009374     -0.010780     -0.000829
     -4.24132     -3.35206      7.83457        -0.006550     -0.000995     -0.007877
     -3.36657     -0.84399      7.87494        -0.009390      0.000076      0.002737
     -1.79232      0.15231      9.78796        -0.008905      0.010600     -0.004001
     -1.78092      1.36907      2.46130        -0.010907      0.000484      0.006331
     -1.74764      1.14369      7.34718        -0.007093     -0.003176     -0.009822
     -0.91640      1.81300      4.89955         0.008076      0.001401     -0.002363
     -0.81426      3.51494      6.93502         0.007433     -0.004317      0.000594
     -0.75854     -1.32517      7.79642        -0.007192      0.000800      0.005951
     -0.54029     -1.03102     11.87387        -0.008257      0.004191     -0.007145
     -0.44345     -4.60969      4.77795         0.028469      0.103161     -0.001079
      0.68834     -3.50063      7.69796        -0.012345     -0.001181      0.007377
      0.82834      5.57367      6.66633        -0.004965      0.000279     -0.008736
      0.78619      1.15669      2.91013        -0.003782     -0.004696     -0.002737
      0.90109     -1.83927      9.81155         0.001823      0.005513     -0.000722
      0.88050      1.45301      6.87491        -0.004053     -0.010988      0.006236
      1.46466     -4.94327      9.80590         0.005896     -0.001732     -0.000587
      1.91111     -1.18929      7.46367        -0.004059     -0.005849     -0.002140
      1.76561     -0.37935      4.86312        -0.000333     -0.013508     -0.000904
     -2.11172      1.07877     12.20496        -0.014041      0.003232     -0.005216
      2.06988     -1.31130     12.14900        -0.011222     -0.001192      0.004048
     -1.76602      5.90568      7.25150        -0.000608     -0.004137      0.000189
      3.36971      1.17982      3.37683        -0.007025     -0.004090      0.017595
      3.67047      0.90207      6.61622        -0.003627     -0.004153     -0.015798
      4.51894      3.40691      6.95846        -0.012745     -0.000738     -0.008744
     -4.63585     -1.81172      8.16787        -0.014914     -0.004216     -0.001924
     -1.89668     -0.23859      8.19702        -0.015896      0.002958     -0.004110
     -1.89009     -0.29732     11.35820        -0.015585      0.007437     -0.009771
     -0.68994      5.04863      6.40096        -0.006818     -0.007265     -0.004493
     -0.58417      1.94066      6.49148        -0.000300     -0.008516     -0.003419
     -0.55122      1.96873      3.32160        -0.004728     -0.001238     -0.007765
      0.71780     -1.93113      8.20307        -0.011111      0.000434      0.001225
      0.74749     -1.92746     11.41583        -0.014801      0.001794     -0.004246
      0.85130     -5.00547      8.30983        -0.014827     -0.002276      0.008098
      2.03565      0.25514      3.40165        -0.010441     -0.011294      0.001303
      4.90493      1.88071      6.46882        -0.008068     -0.001329     -0.006490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82816647 eV

  ML energy  without entropy=     -320.82816647  ML energy(sigma->0) =     -320.82816647

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.78298085 E(eV): -.32082817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1499  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26944   -14.21736   -14.41951     0.33639    -0.92224    -0.62171
  in kB     -28.41515   -28.31144   -28.71398     0.66987    -1.83649    -1.23802
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.415     -28.311     -28.714       0.670      -1.837      -1.238
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08767      0.24822      6.50682        -0.004800     -0.011307     -0.004095
      0.49607     -3.95725      4.80049         0.057769      0.025139      0.012739
      1.63871     -3.17308      4.74497         0.090511     -0.023561      0.028886
      1.43562     -2.03458      4.79132         0.028137     -0.003577      0.006867
     -1.82790      3.46762      8.67948         0.021571     -0.007458      0.007148
      2.25903     -3.42067      5.62246         0.018488     -0.013462      0.007766
     -5.05622     -1.69782      9.73695        -0.009369     -0.010788     -0.000837
     -4.24136     -3.35206      7.83453        -0.006502     -0.001012     -0.007864
     -3.36663     -0.84399      7.87496        -0.009374      0.000062      0.002732
     -1.79238      0.15237      9.78794        -0.008876      0.010583     -0.004003
     -1.78099      1.36907      2.46134        -0.010852      0.000493      0.006274
     -1.74769      1.14367      7.34712        -0.007104     -0.003163     -0.009801
     -0.91635      1.81301      4.89953         0.008005      0.001406     -0.002359
     -0.81421      3.51491      6.93502         0.007447     -0.004312      0.000599
     -0.75858     -1.32516      7.79646        -0.007186      0.000806      0.005923
     -0.54034     -1.03099     11.87383        -0.008250      0.004182     -0.007126
     -0.44328     -4.60905      4.77794         0.028652      0.102752     -0.001091
      0.68826     -3.50064      7.69800        -0.012326     -0.001170      0.007359
      0.82831      5.57367      6.66628        -0.004973      0.000318     -0.008735
      0.78617      1.15666      2.91011        -0.003792     -0.004742     -0.002689
      0.90110     -1.83924      9.81155         0.001794      0.005513     -0.000718
      0.88048      1.45295      6.87494        -0.004072     -0.011002      0.006196
      1.46470     -4.94328      9.80589         0.005811     -0.001752     -0.000593
      1.91108     -1.18932      7.46366        -0.004057     -0.005860     -0.002140
      1.76561     -0.37943      4.86311        -0.000242     -0.013436     -0.000883
     -2.11181      1.07878     12.20492        -0.013966      0.003244     -0.005208
      2.06981     -1.31131     12.14903        -0.011196     -0.001210      0.004034
     -1.76603      5.90565      7.25150        -0.000628     -0.004170      0.000191
      3.36966      1.17979      3.37694        -0.006998     -0.004090      0.017419
      3.67045      0.90205      6.61612        -0.003606     -0.004147     -0.015653
      4.51886      3.40690      6.95841        -0.012723     -0.000735     -0.008726
     -4.63590     -1.81173      8.16787        -0.014877     -0.004250     -0.001931
     -1.89673     -0.23858      8.19701        -0.015881      0.002958     -0.004112
     -1.89014     -0.29729     11.35816        -0.015548      0.007451     -0.009769
     -0.68997      5.04861      6.40094        -0.006805     -0.007272     -0.004502
     -0.58417      1.94063      6.49147        -0.000339     -0.008507     -0.003412
     -0.55124      1.96873      3.32157        -0.004713     -0.001260     -0.007732
      0.71776     -1.93113      8.20308        -0.011118      0.000440      0.001232
      0.74744     -1.92745     11.41581        -0.014791      0.001794     -0.004229
      0.85125     -5.00548      8.30986        -0.014792     -0.002271      0.008022
      2.03561      0.25510      3.40166        -0.010368     -0.011300      0.001275
      4.90490      1.88070      6.46880        -0.008060     -0.001324     -0.006455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82844535 eV

  ML energy  without entropy=     -320.82844535  ML energy(sigma->0) =     -320.82844535

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.78490494 E(eV): -.32082845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1500  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27027   -14.21878   -14.41710     0.33748    -0.92108    -0.62209
  in kB     -28.41680   -28.31426   -28.70918     0.67203    -1.83417    -1.23878
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.417     -28.314     -28.709       0.672      -1.834      -1.239
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08765      0.24818      6.50681        -0.004754     -0.011280     -0.004027
      0.49655     -3.95705      4.80060         0.057686      0.025092      0.012735
      1.63945     -3.17327      4.74521         0.090208     -0.023317      0.028886
      1.43655     -2.03470      4.79155         0.028009     -0.003532      0.006857
     -1.82719      3.46737      8.67971         0.021522     -0.007379      0.007158
      2.25964     -3.42112      5.62271         0.018417     -0.013343      0.007777
     -5.05628     -1.69789      9.73694        -0.009364     -0.010797     -0.000844
     -4.24141     -3.35207      7.83448        -0.006454     -0.001028     -0.007851
     -3.36669     -0.84398      7.87497        -0.009359      0.000048      0.002727
     -1.79243      0.15244      9.78791        -0.008848      0.010565     -0.004006
     -1.78106      1.36908      2.46138        -0.010797      0.000503      0.006217
     -1.74773      1.14365      7.34706        -0.007115     -0.003150     -0.009780
     -0.91630      1.81302      4.89952         0.007935      0.001410     -0.002355
     -0.81417      3.51488      6.93503         0.007461     -0.004307      0.000605
     -0.75863     -1.32516      7.79649        -0.007179      0.000811      0.005896
     -0.54039     -1.03097     11.87378        -0.008244      0.004172     -0.007106
     -0.44310     -4.60842      4.77793         0.028834      0.102344     -0.001102
      0.68818     -3.50064      7.69805        -0.012307     -0.001159      0.007342
      0.82828      5.57368      6.66623        -0.004980      0.000357     -0.008734
      0.78614      1.15664      2.91009        -0.003801     -0.004787     -0.002642
      0.90111     -1.83920      9.81154         0.001765      0.005513     -0.000713
      0.88045      1.45288      6.87498        -0.004091     -0.011016      0.006157
      1.46473     -4.94329      9.80589         0.005727     -0.001772     -0.000600
      1.91106     -1.18936      7.46365        -0.004054     -0.005871     -0.002141
      1.76560     -0.37952      4.86311        -0.000151     -0.013364     -0.000863
     -2.11190      1.07880     12.20489        -0.013892      0.003256     -0.005200
      2.06974     -1.31132     12.14905        -0.011170     -0.001229      0.004020
     -1.76603      5.90563      7.25150        -0.000647     -0.004202      0.000192
      3.36962      1.17977      3.37705        -0.006971     -0.004091      0.017243
      3.67043      0.90202      6.61603        -0.003585     -0.004142     -0.015508
      4.51878      3.40690      6.95835        -0.012701     -0.000732     -0.008708
     -4.63596     -1.81175      8.16786        -0.014840     -0.004283     -0.001938
     -1.89679     -0.23857      8.19699        -0.015865      0.002958     -0.004113
     -1.89020     -0.29726     11.35813        -0.015511      0.007464     -0.009766
     -0.68999      5.04858      6.40093        -0.006793     -0.007279     -0.004510
     -0.58417      1.94060      6.49146        -0.000378     -0.008498     -0.003405
     -0.55125      1.96872      3.32155        -0.004699     -0.001281     -0.007700
      0.71772     -1.93112      8.20308        -0.011125      0.000445      0.001240
      0.74739     -1.92745     11.41580        -0.014780      0.001794     -0.004213
      0.85119     -5.00549      8.30989        -0.014757     -0.002267      0.007947
      2.03558      0.25506      3.40166        -0.010297     -0.011306      0.001247
      4.90487      1.88070      6.46877        -0.008051     -0.001320     -0.006420
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82872319 eV

  ML energy  without entropy=     -320.82872319  ML energy(sigma->0) =     -320.82872319

      MLFF:  cpu time      0.0102: real time      0.0194
     LOOP+:  cpu time      0.0102: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.78682748 E(eV): -.32082872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1501  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27110   -14.22018   -14.41468     0.33857    -0.91992    -0.62247
  in kB     -28.41844   -28.31705   -28.70437     0.67420    -1.83187    -1.23954
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.418     -28.317     -28.704       0.674      -1.832      -1.239
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08763      0.24814      6.50679        -0.004709     -0.011253     -0.003960
      0.49702     -3.95684      4.80070         0.057604      0.025044      0.012730
      1.64020     -3.17347      4.74544         0.089905     -0.023075      0.028886
      1.43747     -2.03482      4.79177         0.027882     -0.003488      0.006848
     -1.82649      3.46712      8.67995         0.021472     -0.007300      0.007167
      2.26025     -3.42156      5.62297         0.018347     -0.013225      0.007788
     -5.05634     -1.69796      9.73694        -0.009360     -0.010805     -0.000852
     -4.24145     -3.35207      7.83443        -0.006406     -0.001044     -0.007837
     -3.36674     -0.84398      7.87499        -0.009343      0.000034      0.002722
     -1.79249      0.15250      9.78789        -0.008819      0.010548     -0.004008
     -1.78112      1.36908      2.46142        -0.010742      0.000512      0.006160
     -1.74777      1.14364      7.34700        -0.007126     -0.003137     -0.009758
     -0.91625      1.81303      4.89951         0.007865      0.001415     -0.002351
     -0.81412      3.51486      6.93503         0.007474     -0.004303      0.000610
     -0.75867     -1.32515      7.79653        -0.007173      0.000817      0.005868
     -0.54044     -1.03094     11.87374        -0.008237      0.004163     -0.007086
     -0.44293     -4.60779      4.77793         0.029014      0.101936     -0.001114
      0.68811     -3.50065      7.69809        -0.012289     -0.001148      0.007324
      0.82825      5.57368      6.66617        -0.004987      0.000395     -0.008732
      0.78612      1.15661      2.91008        -0.003811     -0.004831     -0.002595
      0.90113     -1.83917      9.81154         0.001736      0.005513     -0.000709
      0.88043      1.45281      6.87502        -0.004111     -0.011029      0.006117
      1.46477     -4.94330      9.80589         0.005643     -0.001792     -0.000606
      1.91103     -1.18939      7.46364        -0.004052     -0.005881     -0.002141
      1.76560     -0.37960      4.86310        -0.000062     -0.013292     -0.000842
     -2.11198      1.07882     12.20486        -0.013817      0.003268     -0.005191
      2.06967     -1.31133     12.14908        -0.011144     -0.001247      0.004006
     -1.76603      5.90560      7.25151        -0.000667     -0.004234      0.000194
      3.36958      1.17974      3.37716        -0.006945     -0.004092      0.017068
      3.67041      0.90200      6.61593        -0.003564     -0.004137     -0.015363
      4.51870      3.40689      6.95830        -0.012678     -0.000728     -0.008690
     -4.63601     -1.81176      8.16785        -0.014803     -0.004317     -0.001945
     -1.89684     -0.23856      8.19698        -0.015849      0.002958     -0.004114
     -1.89025     -0.29724     11.35809        -0.015474      0.007478     -0.009764
     -0.69001      5.04856      6.40091        -0.006781     -0.007286     -0.004518
     -0.58418      1.94057      6.49145        -0.000417     -0.008489     -0.003398
     -0.55127      1.96872      3.32152        -0.004684     -0.001303     -0.007667
      0.71768     -1.93112      8.20309        -0.011132      0.000450      0.001247
      0.74734     -1.92744     11.41578        -0.014770      0.001794     -0.004197
      0.85114     -5.00550      8.30992        -0.014723     -0.002263      0.007872
      2.03554      0.25502      3.40167        -0.010226     -0.011311      0.001219
      4.90484      1.88069      6.46875        -0.008043     -0.001315     -0.006385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82900002 eV

  ML energy  without entropy=     -320.82900002  ML energy(sigma->0) =     -320.82900002

      MLFF:  cpu time      0.0108: real time      0.0129
     LOOP+:  cpu time      0.0108: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.78874848 E(eV): -.32082900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1502  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27191   -14.22157   -14.41226     0.33967    -0.91877    -0.62285
  in kB     -28.42006   -28.31982   -28.69955     0.67639    -1.82956    -1.24030
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.420     -28.320     -28.700       0.676      -1.830      -1.240
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08761      0.24810      6.50678        -0.004664     -0.011226     -0.003893
      0.49750     -3.95664      4.80081         0.057521      0.024997      0.012725
      1.64094     -3.17366      4.74568         0.089604     -0.022835      0.028885
      1.43840     -2.03494      4.79200         0.027755     -0.003444      0.006837
     -1.82578      3.46688      8.68018         0.021422     -0.007222      0.007176
      2.26086     -3.42201      5.62322         0.018276     -0.013107      0.007799
     -5.05640     -1.69802      9.73693        -0.009355     -0.010813     -0.000860
     -4.24149     -3.35208      7.83438        -0.006357     -0.001060     -0.007824
     -3.36680     -0.84398      7.87501        -0.009327      0.000021      0.002717
     -1.79254      0.15257      9.78786        -0.008790      0.010531     -0.004009
     -1.78119      1.36908      2.46146        -0.010687      0.000522      0.006104
     -1.74782      1.14362      7.34694        -0.007137     -0.003124     -0.009737
     -0.91620      1.81304      4.89949         0.007795      0.001420     -0.002346
     -0.81407      3.51483      6.93503         0.007487     -0.004298      0.000615
     -0.75871     -1.32515      7.79656        -0.007166      0.000823      0.005840
     -0.54049     -1.03092     11.87369        -0.008231      0.004153     -0.007067
     -0.44275     -4.60715      4.77792         0.029193      0.101529     -0.001125
      0.68803     -3.50066      7.69814        -0.012270     -0.001137      0.007306
      0.82822      5.57368      6.66612        -0.004994      0.000434     -0.008730
      0.78610      1.15658      2.91006        -0.003820     -0.004875     -0.002549
      0.90114     -1.83914      9.81153         0.001707      0.005513     -0.000705
      0.88040      1.45274      6.87506        -0.004130     -0.011042      0.006078
      1.46481     -4.94331      9.80588         0.005559     -0.001813     -0.000612
      1.91101     -1.18943      7.46362        -0.004050     -0.005891     -0.002141
      1.76560     -0.37968      4.86310         0.000027     -0.013220     -0.000823
     -2.11207      1.07884     12.20483        -0.013743      0.003280     -0.005183
      2.06960     -1.31133     12.14910        -0.011117     -0.001266      0.003992
     -1.76604      5.90557      7.25151        -0.000687     -0.004265      0.000196
      3.36954      1.17972      3.37727        -0.006918     -0.004092      0.016894
      3.67039      0.90197      6.61583        -0.003544     -0.004131     -0.015219
      4.51862      3.40689      6.95824        -0.012656     -0.000725     -0.008672
     -4.63606     -1.81178      8.16785        -0.014766     -0.004350     -0.001952
     -1.89690     -0.23855      8.19697        -0.015833      0.002958     -0.004115
     -1.89031     -0.29721     11.35806        -0.015437      0.007491     -0.009762
     -0.69004      5.04853      6.40090        -0.006768     -0.007293     -0.004526
     -0.58418      1.94054      6.49143        -0.000455     -0.008480     -0.003391
     -0.55128      1.96872      3.32149        -0.004670     -0.001324     -0.007635
      0.71764     -1.93112      8.20309        -0.011139      0.000456      0.001254
      0.74729     -1.92744     11.41577        -0.014759      0.001793     -0.004181
      0.85109     -5.00550      8.30994        -0.014688     -0.002259      0.007797
      2.03550      0.25498      3.40167        -0.010155     -0.011316      0.001191
      4.90481      1.88069      6.46873        -0.008035     -0.001311     -0.006350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82927583 eV

  ML energy  without entropy=     -320.82927583  ML energy(sigma->0) =     -320.82927583

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.79066795 E(eV): -.32082928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1503  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27272   -14.22295   -14.40985     0.34077    -0.91761    -0.62323
  in kB     -28.42167   -28.32257   -28.69474     0.67858    -1.82727    -1.24105
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.421     -28.322     -28.695       0.679      -1.827      -1.241
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08759      0.24806      6.50676        -0.004619     -0.011199     -0.003826
      0.49797     -3.95643      4.80091         0.057439      0.024949      0.012720
      1.64168     -3.17385      4.74592         0.089304     -0.022596      0.028883
      1.43932     -2.03506      4.79222         0.027629     -0.003400      0.006827
     -1.82507      3.46664      8.68042         0.021373     -0.007144      0.007186
      2.26146     -3.42245      5.62348         0.018206     -0.012990      0.007809
     -5.05645     -1.69809      9.73693        -0.009350     -0.010821     -0.000867
     -4.24153     -3.35209      7.83433        -0.006309     -0.001076     -0.007810
     -3.36686     -0.84398      7.87502        -0.009312      0.000007      0.002712
     -1.79260      0.15263      9.78784        -0.008761      0.010513     -0.004011
     -1.78126      1.36909      2.46150        -0.010632      0.000531      0.006047
     -1.74786      1.14360      7.34687        -0.007148     -0.003111     -0.009715
     -0.91616      1.81305      4.89948         0.007725      0.001425     -0.002342
     -0.81403      3.51480      6.93504         0.007500     -0.004293      0.000621
     -0.75876     -1.32514      7.79660        -0.007159      0.000828      0.005812
     -0.54054     -1.03089     11.87365        -0.008224      0.004143     -0.007047
     -0.44257     -4.60652      4.77791         0.029370      0.101122     -0.001136
      0.68796     -3.50067      7.69819        -0.012251     -0.001127      0.007288
      0.82819      5.57368      6.66606        -0.005000      0.000472     -0.008728
      0.78607      1.15655      2.91005        -0.003829     -0.004918     -0.002503
      0.90115     -1.83910      9.81153         0.001678      0.005513     -0.000700
      0.88038      1.45268      6.87510        -0.004149     -0.011054      0.006040
      1.46484     -4.94332      9.80588         0.005475     -0.001833     -0.000618
      1.91098     -1.18947      7.46361        -0.004047     -0.005902     -0.002142
      1.76560     -0.37976      4.86309         0.000114     -0.013148     -0.000803
     -2.11216      1.07886     12.20480        -0.013669      0.003291     -0.005175
      2.06953     -1.31134     12.14912        -0.011091     -0.001284      0.003979
     -1.76604      5.90555      7.25151        -0.000706     -0.004297      0.000197
      3.36949      1.17969      3.37737        -0.006891     -0.004093      0.016720
      3.67036      0.90194      6.61574        -0.003524     -0.004126     -0.015075
      4.51855      3.40688      6.95819        -0.012633     -0.000721     -0.008654
     -4.63611     -1.81179      8.16784        -0.014728     -0.004383     -0.001958
     -1.89695     -0.23854      8.19695        -0.015817      0.002958     -0.004116
     -1.89036     -0.29719     11.35802        -0.015400      0.007503     -0.009759
     -0.69006      5.04851      6.40088        -0.006756     -0.007300     -0.004533
     -0.58418      1.94051      6.49142        -0.000494     -0.008470     -0.003384
     -0.55130      1.96871      3.32146        -0.004655     -0.001345     -0.007602
      0.71760     -1.93112      8.20310        -0.011145      0.000461      0.001261
      0.74723     -1.92743     11.41575        -0.014748      0.001793     -0.004165
      0.85104     -5.00551      8.30997        -0.014653     -0.002255      0.007722
      2.03547      0.25494      3.40168        -0.010085     -0.011320      0.001162
      4.90479      1.88068      6.46871        -0.008027     -0.001307     -0.006315
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82955063 eV

  ML energy  without entropy=     -320.82955063  ML energy(sigma->0) =     -320.82955063

      MLFF:  cpu time      0.0101: real time      0.0172
     LOOP+:  cpu time      0.0101: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.79258589 E(eV): -.32082955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1504  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27351   -14.22432   -14.40743     0.34188    -0.91646    -0.62361
  in kB     -28.42326   -28.32529   -28.68992     0.68079    -1.82498    -1.24181
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.423     -28.325     -28.690       0.681      -1.825      -1.242
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08758      0.24802      6.50675        -0.004576     -0.011171     -0.003759
      0.49845     -3.95622      4.80102         0.057357      0.024901      0.012715
      1.64243     -3.17404      4.74616         0.089005     -0.022359      0.028880
      1.44024     -2.03517      4.79245         0.027504     -0.003356      0.006816
     -1.82436      3.46640      8.68066         0.021324     -0.007068      0.007195
      2.26207     -3.42288      5.62374         0.018136     -0.012874      0.007820
     -5.05651     -1.69816      9.73692        -0.009344     -0.010828     -0.000874
     -4.24156     -3.35209      7.83428        -0.006261     -0.001092     -0.007796
     -3.36692     -0.84398      7.87504        -0.009296     -0.000006      0.002707
     -1.79265      0.15270      9.78781        -0.008731      0.010495     -0.004012
     -1.78132      1.36909      2.46153        -0.010577      0.000541      0.005992
     -1.74791      1.14358      7.34681        -0.007159     -0.003098     -0.009693
     -0.91611      1.81306      4.89946         0.007656      0.001429     -0.002338
     -0.81398      3.51478      6.93504         0.007513     -0.004288      0.000626
     -0.75880     -1.32514      7.79664        -0.007152      0.000834      0.005784
     -0.54059     -1.03087     11.87361        -0.008217      0.004134     -0.007027
     -0.44239     -4.60589      4.77791         0.029546      0.100716     -0.001147
      0.68788     -3.50067      7.69823        -0.012232     -0.001116      0.007271
      0.82816      5.57368      6.66601        -0.005007      0.000510     -0.008726
      0.78605      1.15652      2.91003        -0.003838     -0.004961     -0.002458
      0.90116     -1.83907      9.81152         0.001649      0.005513     -0.000696
      0.88035      1.45261      6.87513        -0.004168     -0.011066      0.006001
      1.46488     -4.94334      9.80588         0.005391     -0.001853     -0.000624
      1.91096     -1.18950      7.46360        -0.004045     -0.005912     -0.002142
      1.76560     -0.37985      4.86309         0.000201     -0.013075     -0.000784
     -2.11224      1.07889     12.20476        -0.013595      0.003303     -0.005166
      2.06946     -1.31135     12.14915        -0.011064     -0.001302      0.003965
     -1.76604      5.90552      7.25151        -0.000726     -0.004328      0.000199
      3.36945      1.17967      3.37748        -0.006865     -0.004094      0.016547
      3.67034      0.90192      6.61564        -0.003504     -0.004121     -0.014932
      4.51847      3.40688      6.95814        -0.012610     -0.000717     -0.008636
     -4.63617     -1.81181      8.16783        -0.014691     -0.004415     -0.001964
     -1.89701     -0.23853      8.19694        -0.015800      0.002959     -0.004117
     -1.89042     -0.29716     11.35799        -0.015362      0.007516     -0.009757
     -0.69009      5.04848      6.40086        -0.006744     -0.007306     -0.004540
     -0.58418      1.94048      6.49141        -0.000532     -0.008460     -0.003377
     -0.55132      1.96871      3.32144        -0.004641     -0.001365     -0.007570
      0.71756     -1.93112      8.20310        -0.011152      0.000466      0.001267
      0.74718     -1.92742     11.41574        -0.014737      0.001792     -0.004149
      0.85099     -5.00552      8.31000        -0.014618     -0.002250      0.007647
      2.03543      0.25490      3.40168        -0.010016     -0.011324      0.001134
      4.90476      1.88068      6.46868        -0.008020     -0.001303     -0.006279
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.82982442 eV

  ML energy  without entropy=     -320.82982442  ML energy(sigma->0) =     -320.82982442

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.79450231 E(eV): -.32082982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1505  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27430   -14.22567   -14.40501     0.34299    -0.91532    -0.62398
  in kB     -28.42483   -28.32798   -28.68510     0.68301    -1.82270    -1.24256
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.425     -28.328     -28.685       0.683      -1.823      -1.242
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08756      0.24798      6.50673        -0.004533     -0.011144     -0.003693
      0.49892     -3.95601      4.80112         0.057274      0.024853      0.012709
      1.64317     -3.17423      4.74640         0.088707     -0.022123      0.028877
      1.44116     -2.03529      4.79268         0.027379     -0.003313      0.006805
     -1.82365      3.46616      8.68090         0.021276     -0.006992      0.007204
      2.26268     -3.42332      5.62399         0.018066     -0.012757      0.007830
     -5.05657     -1.69822      9.73692        -0.009339     -0.010836     -0.000881
     -4.24160     -3.35210      7.83423        -0.006213     -0.001108     -0.007782
     -3.36698     -0.84398      7.87506        -0.009280     -0.000020      0.002702
     -1.79271      0.15276      9.78779        -0.008702      0.010477     -0.004014
     -1.78139      1.36909      2.46157        -0.010523      0.000550      0.005936
     -1.74795      1.14356      7.34675        -0.007169     -0.003084     -0.009672
     -0.91606      1.81307      4.89945         0.007587      0.001434     -0.002333
     -0.81393      3.51475      6.93505         0.007525     -0.004283      0.000632
     -0.75885     -1.32513      7.79667        -0.007145      0.000840      0.005755
     -0.54064     -1.03084     11.87356        -0.008210      0.004124     -0.007007
     -0.44221     -4.60526      4.77790         0.029720      0.100311     -0.001158
      0.68780     -3.50068      7.69828        -0.012212     -0.001105      0.007253
      0.82813      5.57369      6.66596        -0.005014      0.000548     -0.008724
      0.78603      1.15649      2.91001        -0.003846     -0.005003     -0.002413
      0.90117     -1.83903      9.81152         0.001620      0.005512     -0.000692
      0.88033      1.45254      6.87517        -0.004187     -0.011077      0.005963
      1.46491     -4.94335      9.80587         0.005308     -0.001873     -0.000630
      1.91093     -1.18954      7.46358        -0.004043     -0.005922     -0.002142
      1.76560     -0.37993      4.86308         0.000286     -0.013003     -0.000765
     -2.11233      1.07891     12.20473        -0.013521      0.003315     -0.005157
      2.06939     -1.31136     12.14917        -0.011037     -0.001321      0.003951
     -1.76605      5.90550      7.25151        -0.000746     -0.004358      0.000200
      3.36941      1.17964      3.37758        -0.006838     -0.004095      0.016375
      3.67032      0.90189      6.61555        -0.003485     -0.004115     -0.014789
      4.51839      3.40688      6.95808        -0.012588     -0.000714     -0.008618
     -4.63622     -1.81182      8.16783        -0.014653     -0.004448     -0.001970
     -1.89707     -0.23852      8.19692        -0.015783      0.002959     -0.004118
     -1.89047     -0.29713     11.35795        -0.015324      0.007528     -0.009754
     -0.69011      5.04845      6.40085        -0.006732     -0.007312     -0.004547
     -0.58418      1.94045      6.49140        -0.000571     -0.008450     -0.003369
     -0.55133      1.96870      3.32141        -0.004626     -0.001386     -0.007538
      0.71753     -1.93112      8.20311        -0.011158      0.000471      0.001274
      0.74713     -1.92742     11.41572        -0.014725      0.001792     -0.004133
      0.85093     -5.00553      8.31003        -0.014583     -0.002246      0.007573
      2.03539      0.25486      3.40168        -0.009947     -0.011327      0.001105
      4.90473      1.88067      6.46866        -0.008012     -0.001299     -0.006244
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83009721 eV

  ML energy  without entropy=     -320.83009721  ML energy(sigma->0) =     -320.83009721

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.79641722 E(eV): -.32083010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1506  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27509   -14.22701   -14.40258     0.34411    -0.91418    -0.62436
  in kB     -28.42639   -28.33065   -28.68027     0.68524    -1.82043    -1.24331
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.426     -28.331     -28.680       0.685      -1.820      -1.243
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08754      0.24793      6.50672        -0.004490     -0.011116     -0.003627
      0.49940     -3.95581      4.80123         0.057191      0.024804      0.012702
      1.64391     -3.17442      4.74664         0.088409     -0.021889      0.028873
      1.44208     -2.03540      4.79290         0.027255     -0.003270      0.006794
     -1.82293      3.46592      8.68113         0.021227     -0.006918      0.007213
      2.26328     -3.42375      5.62425         0.017997     -0.012642      0.007841
     -5.05663     -1.69829      9.73691        -0.009333     -0.010844     -0.000888
     -4.24164     -3.35211      7.83419        -0.006165     -0.001124     -0.007768
     -3.36703     -0.84398      7.87507        -0.009264     -0.000033      0.002697
     -1.79276      0.15283      9.78776        -0.008673      0.010459     -0.004014
     -1.78146      1.36910      2.46161        -0.010469      0.000559      0.005881
     -1.74800      1.14354      7.34669        -0.007180     -0.003071     -0.009650
     -0.91601      1.81307      4.89943         0.007518      0.001438     -0.002329
     -0.81389      3.51472      6.93505         0.007537     -0.004278      0.000638
     -0.75889     -1.32513      7.79671        -0.007138      0.000846      0.005727
     -0.54069     -1.03081     11.87352        -0.008203      0.004114     -0.006987
     -0.44202     -4.60463      4.77789         0.029893      0.099906     -0.001168
      0.68773     -3.50069      7.69832        -0.012193     -0.001095      0.007235
      0.82809      5.57369      6.66590        -0.005021      0.000586     -0.008721
      0.78600      1.15646      2.91000        -0.003855     -0.005044     -0.002369
      0.90118     -1.83900      9.81152         0.001591      0.005512     -0.000688
      0.88030      1.45247      6.87521        -0.004206     -0.011088      0.005926
      1.46495     -4.94336      9.80587         0.005225     -0.001893     -0.000636
      1.91090     -1.18958      7.46357        -0.004041     -0.005931     -0.002143
      1.76560     -0.38001      4.86308         0.000371     -0.012931     -0.000746
     -2.11241      1.07893     12.20470        -0.013446      0.003327     -0.005148
      2.06932     -1.31136     12.14920        -0.011011     -0.001339      0.003937
     -1.76605      5.90547      7.25151        -0.000766     -0.004389      0.000202
      3.36936      1.17962      3.37769        -0.006811     -0.004095      0.016203
      3.67030      0.90187      6.61545        -0.003466     -0.004109     -0.014646
      4.51831      3.40687      6.95803        -0.012565     -0.000710     -0.008600
     -4.63627     -1.81184      8.16782        -0.014615     -0.004480     -0.001976
     -1.89712     -0.23851      8.19691        -0.015766      0.002959     -0.004118
     -1.89053     -0.29711     11.35792        -0.015286      0.007539     -0.009752
     -0.69013      5.04843      6.40083        -0.006720     -0.007318     -0.004553
     -0.58418      1.94042      6.49139        -0.000609     -0.008440     -0.003362
     -0.55135      1.96870      3.32138        -0.004612     -0.001406     -0.007506
      0.71749     -1.93111      8.20311        -0.011164      0.000476      0.001280
      0.74708     -1.92741     11.41571        -0.014714      0.001791     -0.004117
      0.85088     -5.00554      8.31005        -0.014549     -0.002242      0.007499
      2.03536      0.25482      3.40169        -0.009879     -0.011330      0.001076
      4.90470      1.88067      6.46864        -0.008005     -0.001295     -0.006209
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83036901 eV

  ML energy  without entropy=     -320.83036901  ML energy(sigma->0) =     -320.83036901

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.79833063 E(eV): -.32083037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1507  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27586   -14.22834   -14.40016     0.34524    -0.91304    -0.62473
  in kB     -28.42793   -28.33330   -28.67545     0.68748    -1.81816    -1.24405
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.428     -28.333     -28.675       0.687      -1.818      -1.244
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08753      0.24789      6.50670        -0.004448     -0.011088     -0.003562
      0.49988     -3.95560      4.80133         0.057109      0.024756      0.012696
      1.64465     -3.17461      4.74688         0.088113     -0.021656      0.028868
      1.44300     -2.03551      4.79313         0.027131     -0.003227      0.006782
     -1.82222      3.46568      8.68137         0.021179     -0.006844      0.007222
      2.26389     -3.42418      5.62451         0.017927     -0.012527      0.007851
     -5.05669     -1.69836      9.73691        -0.009328     -0.010851     -0.000895
     -4.24168     -3.35211      7.83414        -0.006118     -0.001139     -0.007753
     -3.36709     -0.84398      7.87509        -0.009248     -0.000046      0.002693
     -1.79282      0.15289      9.78774        -0.008643      0.010441     -0.004015
     -1.78152      1.36910      2.46165        -0.010415      0.000569      0.005826
     -1.74804      1.14352      7.34663        -0.007190     -0.003057     -0.009628
     -0.91596      1.81308      4.89942         0.007450      0.001443     -0.002324
     -0.81384      3.51470      6.93505         0.007549     -0.004273      0.000643
     -0.75894     -1.32512      7.79675        -0.007131      0.000852      0.005698
     -0.54075     -1.03079     11.87347        -0.008195      0.004104     -0.006966
     -0.44184     -4.60400      4.77788         0.030064      0.099502     -0.001179
      0.68765     -3.50069      7.69837        -0.012173     -0.001084      0.007217
      0.82806      5.57369      6.66585        -0.005027      0.000624     -0.008718
      0.78598      1.15642      2.90998        -0.003863     -0.005085     -0.002325
      0.90119     -1.83897      9.81151         0.001563      0.005512     -0.000683
      0.88028      1.45240      6.87525        -0.004225     -0.011099      0.005889
      1.46498     -4.94337      9.80586         0.005142     -0.001913     -0.000642
      1.91088     -1.18961      7.46356        -0.004038     -0.005941     -0.002143
      1.76560     -0.38009      4.86307         0.000454     -0.012859     -0.000727
     -2.11250      1.07895     12.20467        -0.013372      0.003339     -0.005139
      2.06925     -1.31137     12.14922        -0.010984     -0.001357      0.003923
     -1.76606      5.90544      7.25151        -0.000785     -0.004419      0.000203
      3.36932      1.17959      3.37779        -0.006785     -0.004096      0.016032
      3.67028      0.90184      6.61536        -0.003447     -0.004104     -0.014504
      4.51823      3.40687      6.95797        -0.012542     -0.000707     -0.008582
     -4.63632     -1.81186      8.16781        -0.014577     -0.004511     -0.001982
     -1.89718     -0.23850      8.19689        -0.015749      0.002959     -0.004119
     -1.89058     -0.29708     11.35789        -0.015248      0.007551     -0.009749
     -0.69016      5.04840      6.40082        -0.006708     -0.007323     -0.004560
     -0.58418      1.94039      6.49137        -0.000648     -0.008430     -0.003354
     -0.55137      1.96869      3.32136        -0.004598     -0.001426     -0.007474
      0.71745     -1.93111      8.20311        -0.011170      0.000482      0.001286
      0.74702     -1.92740     11.41569        -0.014702      0.001790     -0.004101
      0.85083     -5.00554      8.31008        -0.014514     -0.002238      0.007425
      2.03532      0.25478      3.40169        -0.009811     -0.011332      0.001047
      4.90467      1.88066      6.46862        -0.007997     -0.001292     -0.006174
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83063981 eV

  ML energy  without entropy=     -320.83063981  ML energy(sigma->0) =     -320.83063981

      MLFF:  cpu time      0.0100: real time      0.0213
     LOOP+:  cpu time      0.0100: real time      0.0213

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.80024255 E(eV): -.32083064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1508  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27663   -14.22968   -14.39774     0.34637    -0.91190    -0.62511
  in kB     -28.42946   -28.33597   -28.67062     0.68974    -1.81589    -1.24480
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.429     -28.336     -28.671       0.690      -1.816      -1.245
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08751      0.24785      6.50669        -0.004407     -0.011060     -0.003497
      0.50036     -3.95539      4.80144         0.057026      0.024706      0.012689
      1.64539     -3.17479      4.74712         0.087819     -0.021425      0.028863
      1.44391     -2.03562      4.79336         0.027008     -0.003185      0.006770
     -1.82151      3.46545      8.68162         0.021131     -0.006770      0.007231
      2.26449     -3.42460      5.62478         0.017858     -0.012412      0.007861
     -5.05674     -1.69843      9.73690        -0.009322     -0.010858     -0.000902
     -4.24172     -3.35212      7.83409        -0.006070     -0.001154     -0.007739
     -3.36715     -0.84398      7.87511        -0.009232     -0.000059      0.002688
     -1.79287      0.15296      9.78771        -0.008613      0.010423     -0.004016
     -1.78159      1.36910      2.46168        -0.010361      0.000578      0.005771
     -1.74809      1.14350      7.34657        -0.007200     -0.003043     -0.009605
     -0.91592      1.81309      4.89940         0.007382      0.001448     -0.002320
     -0.81379      3.51467      6.93506         0.007561     -0.004267      0.000649
     -0.75898     -1.32512      7.79678        -0.007124      0.000857      0.005670
     -0.54080     -1.03076     11.87343        -0.008188      0.004097     -0.006947
     -0.44165     -4.60337      4.77788         0.030235      0.099098     -0.001189
      0.68757     -3.50070      7.69841        -0.012154     -0.001074      0.007199
      0.82803      5.57370      6.66579        -0.005034      0.000662     -0.008715
      0.78595      1.15639      2.90997        -0.003872     -0.005125     -0.002283
      0.90120     -1.83893      9.81151         0.001534      0.005511     -0.000679
      0.88025      1.45233      6.87529        -0.004244     -0.011109      0.005852
      1.46501     -4.94338      9.80586         0.005059     -0.001933     -0.000648
      1.91085     -1.18965      7.46354        -0.004036     -0.005950     -0.002144
      1.76560     -0.38017      4.86307         0.000538     -0.012790     -0.000708
     -2.11258      1.07897     12.20463        -0.013298      0.003350     -0.005130
      2.06918     -1.31138     12.14925        -0.010957     -0.001376      0.003908
     -1.76606      5.90541      7.25151        -0.000805     -0.004449      0.000205
      3.36928      1.17957      3.37789        -0.006758     -0.004097      0.015861
      3.67025      0.90182      6.61527        -0.003428     -0.004098     -0.014362
      4.51815      3.40686      6.95792        -0.012519     -0.000703     -0.008564
     -4.63638     -1.81187      8.16781        -0.014540     -0.004543     -0.001987
     -1.89723     -0.23849      8.19688        -0.015732      0.002959     -0.004119
     -1.89064     -0.29705     11.35785        -0.015209      0.007562     -0.009746
     -0.69018      5.04838      6.40080        -0.006697     -0.007328     -0.004565
     -0.58419      1.94036      6.49136        -0.000686     -0.008419     -0.003346
     -0.55138      1.96869      3.32133        -0.004584     -0.001445     -0.007442
      0.71741     -1.93111      8.20312        -0.011176      0.000487      0.001292
      0.74697     -1.92740     11.41568        -0.014689      0.001789     -0.004086
      0.85078     -5.00555      8.31011        -0.014479     -0.002234      0.007352
      2.03529      0.25474      3.40170        -0.009744     -0.011334      0.001017
      4.90464      1.88066      6.46859        -0.007990     -0.001288     -0.006139
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83090962 eV

  ML energy  without entropy=     -320.83090962  ML energy(sigma->0) =     -320.83090962

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.80215298 E(eV): -.32083091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1509  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27739   -14.23099   -14.39531     0.34751    -0.91077    -0.62548
  in kB     -28.43098   -28.33857   -28.66579     0.69200    -1.81364    -1.24554
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.431     -28.338     -28.666       0.692      -1.814      -1.245
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08749      0.24781      6.50668        -0.004366     -0.011032     -0.003432
      0.50084     -3.95518      4.80155         0.056943      0.024657      0.012681
      1.64613     -3.17497      4.74736         0.087525     -0.021195      0.028857
      1.44483     -2.03573      4.79359         0.026886     -0.003142      0.006758
     -1.82080      3.46522      8.68186         0.021083     -0.006698      0.007239
      2.26509     -3.42503      5.62504         0.017789     -0.012298      0.007871
     -5.05680     -1.69849      9.73689        -0.009316     -0.010865     -0.000909
     -4.24176     -3.35213      7.83404        -0.006022     -0.001170     -0.007724
     -3.36721     -0.84398      7.87513        -0.009216     -0.000072      0.002684
     -1.79292      0.15303      9.78769        -0.008583      0.010404     -0.004017
     -1.78165      1.36911      2.46172        -0.010307      0.000587      0.005716
     -1.74813      1.14348      7.34651        -0.007211     -0.003030     -0.009583
     -0.91587      1.81310      4.89939         0.007314      0.001452     -0.002315
     -0.81375      3.51464      6.93506         0.007572     -0.004262      0.000655
     -0.75903     -1.32511      7.79682        -0.007117      0.000863      0.005641
     -0.54085     -1.03074     11.87339        -0.008181      0.004087     -0.006926
     -0.44146     -4.60274      4.77787         0.030404      0.098695     -0.001199
      0.68750     -3.50071      7.69846        -0.012134     -0.001063      0.007181
      0.82800      5.57370      6.66574        -0.005040      0.000700     -0.008712
      0.78593      1.15636      2.90995        -0.003880     -0.005164     -0.002240
      0.90121     -1.83890      9.81150         0.001505      0.005510     -0.000675
      0.88022      1.45226      6.87532        -0.004263     -0.011119      0.005815
      1.46505     -4.94339      9.80586         0.004976     -0.001953     -0.000653
      1.91083     -1.18969      7.46353        -0.004034     -0.005959     -0.002144
      1.76561     -0.38026      4.86306         0.000619     -0.012718     -0.000690
     -2.11267      1.07899     12.20460        -0.013225      0.003362     -0.005121
      2.06912     -1.31139     12.14927        -0.010930     -0.001394      0.003894
     -1.76607      5.90539      7.25152        -0.000825     -0.004478      0.000206
      3.36923      1.17954      3.37800        -0.006732     -0.004098      0.015691
      3.67023      0.90179      6.61518        -0.003410     -0.004092     -0.014221
      4.51807      3.40686      6.95787        -0.012496     -0.000699     -0.008545
     -4.63643     -1.81189      8.16780        -0.014502     -0.004574     -0.001992
     -1.89729     -0.23848      8.19686        -0.015715      0.002959     -0.004119
     -1.89069     -0.29703     11.35782        -0.015171      0.007573     -0.009743
     -0.69021      5.04835      6.40078        -0.006685     -0.007333     -0.004571
     -0.58419      1.94033      6.49135        -0.000724     -0.008408     -0.003338
     -0.55140      1.96868      3.32130        -0.004569     -0.001465     -0.007411
      0.71737     -1.93111      8.20312        -0.011182      0.000492      0.001298
      0.74692     -1.92739     11.41566        -0.014677      0.001788     -0.004070
      0.85073     -5.00556      8.31014        -0.014444     -0.002230      0.007278
      2.03525      0.25470      3.40170        -0.009678     -0.011335      0.000988
      4.90461      1.88066      6.46857        -0.007983     -0.001285     -0.006104
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83117845 eV

  ML energy  without entropy=     -320.83117845  ML energy(sigma->0) =     -320.83117845

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.80406193 E(eV): -.32083118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1510  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27814   -14.23228   -14.39288     0.34865    -0.90964    -0.62585
  in kB     -28.43248   -28.34114   -28.66096     0.69427    -1.81139    -1.24628
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.432     -28.341     -28.661       0.694      -1.811      -1.246
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08748      0.24777      6.50666        -0.004326     -0.011004     -0.003367
      0.50132     -3.95498      4.80165         0.056860      0.024607      0.012674
      1.64687     -3.17515      4.74761         0.087232     -0.020967      0.028850
      1.44574     -2.03584      4.79381         0.026764     -0.003100      0.006745
     -1.82009      3.46499      8.68210         0.021036     -0.006627      0.007248
      2.26570     -3.42545      5.62530         0.017720     -0.012185      0.007881
     -5.05686     -1.69856      9.73689        -0.009310     -0.010872     -0.000915
     -4.24180     -3.35214      7.83399        -0.005974     -0.001185     -0.007709
     -3.36727     -0.84398      7.87514        -0.009199     -0.000084      0.002680
     -1.79298      0.15309      9.78766        -0.008553      0.010386     -0.004017
     -1.78172      1.36911      2.46176        -0.010254      0.000596      0.005662
     -1.74818      1.14346      7.34645        -0.007221     -0.003016     -0.009560
     -0.91582      1.81311      4.89937         0.007247      0.001457     -0.002311
     -0.81370      3.51462      6.93507         0.007583     -0.004256      0.000661
     -0.75907     -1.32511      7.79685        -0.007109      0.000869      0.005613
     -0.54090     -1.03071     11.87334        -0.008172      0.004076     -0.006906
     -0.44127     -4.60211      4.77786         0.030571      0.098293     -0.001208
      0.68742     -3.50071      7.69850        -0.012114     -0.001053      0.007163
      0.82797      5.57370      6.66568        -0.005047      0.000738     -0.008708
      0.78591      1.15633      2.90994        -0.003888     -0.005203     -0.002198
      0.90122     -1.83886      9.81150         0.001476      0.005510     -0.000671
      0.88020      1.45219      6.87536        -0.004281     -0.011128      0.005779
      1.46508     -4.94341      9.80585         0.004894     -0.001972     -0.000659
      1.91080     -1.18972      7.46352        -0.004032     -0.005968     -0.002145
      1.76561     -0.38034      4.86306         0.000700     -0.012646     -0.000672
     -2.11275      1.07901     12.20457        -0.013151      0.003373     -0.005112
      2.06905     -1.31140     12.14930        -0.010902     -0.001412      0.003880
     -1.76607      5.90536      7.25152        -0.000845     -0.004508      0.000208
      3.36919      1.17951      3.37810        -0.006705     -0.004099      0.015522
      3.67021      0.90176      6.61508        -0.003392     -0.004086     -0.014080
      4.51799      3.40685      6.95781        -0.012473     -0.000695     -0.008527
     -4.63648     -1.81190      8.16779        -0.014463     -0.004605     -0.001997
     -1.89735     -0.23847      8.19685        -0.015697      0.002959     -0.004119
     -1.89074     -0.29700     11.35778        -0.015132      0.007584     -0.009740
     -0.69023      5.04832      6.40077        -0.006673     -0.007338     -0.004576
     -0.58419      1.94030      6.49134        -0.000762     -0.008397     -0.003330
     -0.55142      1.96868      3.32128        -0.004555     -0.001484     -0.007379
      0.71733     -1.93111      8.20313        -0.011188      0.000497      0.001303
      0.74687     -1.92738     11.41565        -0.014665      0.001787     -0.004054
      0.85067     -5.00557      8.31016        -0.014409     -0.002225      0.007205
      2.03522      0.25466      3.40170        -0.009612     -0.011336      0.000959
      4.90459      1.88065      6.46855        -0.007976     -0.001281     -0.006069
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83144630 eV

  ML energy  without entropy=     -320.83144630  ML energy(sigma->0) =     -320.83144630

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.80596940 E(eV): -.32083145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1511  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27889   -14.23356   -14.39046     0.34979    -0.90852    -0.62622
  in kB     -28.43396   -28.34370   -28.65613     0.69655    -1.80916    -1.24701
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.434     -28.344     -28.656       0.697      -1.809      -1.247
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08746      0.24773      6.50665        -0.004287     -0.010976     -0.003303
      0.50180     -3.95477      4.80176         0.056777      0.024556      0.012666
      1.64761     -3.17534      4.74785         0.086940     -0.020741      0.028843
      1.44665     -2.03595      4.79404         0.026643     -0.003058      0.006733
     -1.81937      3.46476      8.68234         0.020988     -0.006556      0.007257
      2.26630     -3.42587      5.62557         0.017651     -0.012072      0.007890
     -5.05692     -1.69863      9.73688        -0.009303     -0.010878     -0.000921
     -4.24184     -3.35214      7.83394        -0.005927     -0.001199     -0.007694
     -3.36733     -0.84398      7.87516        -0.009183     -0.000097      0.002675
     -1.79303      0.15316      9.78764        -0.008523      0.010367     -0.004018
     -1.78178      1.36911      2.46179        -0.010200      0.000605      0.005608
     -1.74822      1.14344      7.34639        -0.007231     -0.003002     -0.009538
     -0.91577      1.81312      4.89936         0.007180      0.001461     -0.002306
     -0.81365      3.51459      6.93507         0.007594     -0.004250      0.000668
     -0.75912     -1.32510      7.79689        -0.007102      0.000875      0.005584
     -0.54095     -1.03068     11.87330        -0.008164      0.004066     -0.006885
     -0.44108     -4.60149      4.77786         0.030737      0.097891     -0.001218
      0.68734     -3.50072      7.69855        -0.012095     -0.001043      0.007144
      0.82794      5.57371      6.66563        -0.005053      0.000776     -0.008705
      0.78588      1.15630      2.90992        -0.003896     -0.005241     -0.002157
      0.90123     -1.83883      9.81149         0.001447      0.005509     -0.000668
      0.88017      1.45212      6.87540        -0.004300     -0.011138      0.005743
      1.46511     -4.94342      9.80585         0.004812     -0.001992     -0.000664
      1.91078     -1.18976      7.46350        -0.004030     -0.005977     -0.002145
      1.76561     -0.38042      4.86305         0.000779     -0.012573     -0.000655
     -2.11283      1.07903     12.20454        -0.013077      0.003385     -0.005103
      2.06898     -1.31141     12.14932        -0.010875     -0.001430      0.003866
     -1.76608      5.90533      7.25152        -0.000865     -0.004537      0.000209
      3.36915      1.17949      3.37820        -0.006679     -0.004100      0.015353
      3.67019      0.90174      6.61499        -0.003374     -0.004081     -0.013940
      4.51792      3.40685      6.95776        -0.012450     -0.000692     -0.008508
     -4.63653     -1.81192      8.16778        -0.014425     -0.004635     -0.002002
     -1.89740     -0.23846      8.19683        -0.015679      0.002959     -0.004119
     -1.89080     -0.29697     11.35775        -0.015093      0.007595     -0.009736
     -0.69025      5.04830      6.40075        -0.006661     -0.007342     -0.004581
     -0.58419      1.94026      6.49133        -0.000801     -0.008386     -0.003322
     -0.55143      1.96867      3.32125        -0.004541     -0.001503     -0.007347
      0.71729     -1.93111      8.20313        -0.011193      0.000502      0.001308
      0.74681     -1.92738     11.41563        -0.014652      0.001786     -0.004038
      0.85062     -5.00558      8.31019        -0.014374     -0.002221      0.007132
      2.03518      0.25462      3.40171        -0.009546     -0.011336      0.000929
      4.90456      1.88065      6.46853        -0.007970     -0.001278     -0.006034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83171318 eV

  ML energy  without entropy=     -320.83171318  ML energy(sigma->0) =     -320.83171318

      MLFF:  cpu time      0.0099: real time      0.0168
     LOOP+:  cpu time      0.0099: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.80787542 E(eV): -.32083171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1512  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27963   -14.23483   -14.38803     0.35094    -0.90740    -0.62659
  in kB     -28.43543   -28.34622   -28.65130     0.69884    -1.80693    -1.24774
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.435     -28.346     -28.651       0.699      -1.807      -1.248
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08744      0.24769      6.50664        -0.004248     -0.010947     -0.003240
      0.50228     -3.95456      4.80187         0.056693      0.024506      0.012657
      1.64835     -3.17551      4.74809         0.086650     -0.020516      0.028835
      1.44756     -2.03605      4.79427         0.026522     -0.003017      0.006720
     -1.81866      3.46453      8.68259         0.020941     -0.006485      0.007265
      2.26690     -3.42628      5.62584         0.017582     -0.011959      0.007900
     -5.05698     -1.69870      9.73688        -0.009297     -0.010885     -0.000928
     -4.24188     -3.35215      7.83389        -0.005880     -0.001214     -0.007678
     -3.36738     -0.84398      7.87518        -0.009167     -0.000109      0.002671
     -1.79309      0.15322      9.78761        -0.008492      0.010348     -0.004018
     -1.78185      1.36912      2.46183        -0.010147      0.000614      0.005554
     -1.74827      1.14342      7.34633        -0.007241     -0.002988     -0.009515
     -0.91573      1.81313      4.89934         0.007113      0.001465     -0.002301
     -0.81360      3.51456      6.93507         0.007604     -0.004245      0.000674
     -0.75916     -1.32510      7.79693        -0.007094      0.000881      0.005555
     -0.54100     -1.03066     11.87326        -0.008156      0.004055     -0.006864
     -0.44089     -4.60086      4.77785         0.030901      0.097490     -0.001228
      0.68727     -3.50073      7.69859        -0.012075     -0.001032      0.007126
      0.82790      5.57371      6.66557        -0.005060      0.000813     -0.008701
      0.78586      1.15626      2.90991        -0.003903     -0.005279     -0.002116
      0.90124     -1.83879      9.81149         0.001419      0.005508     -0.000664
      0.88014      1.45205      6.87543        -0.004318     -0.011146      0.005707
      1.46514     -4.94343      9.80584         0.004730     -0.002012     -0.000669
      1.91075     -1.18980      7.46349        -0.004027     -0.005986     -0.002146
      1.76562     -0.38050      4.86305         0.000858     -0.012501     -0.000638
     -2.11292      1.07905     12.20450        -0.013003      0.003396     -0.005094
      2.06891     -1.31142     12.14935        -0.010848     -0.001448      0.003852
     -1.76608      5.90530      7.25152        -0.000885     -0.004566      0.000211
      3.36911      1.17946      3.37830        -0.006652     -0.004101      0.015185
      3.67017      0.90171      6.61490        -0.003356     -0.004075     -0.013800
      4.51784      3.40684      6.95770        -0.012427     -0.000688     -0.008490
     -4.63658     -1.81194      8.16778        -0.014387     -0.004665     -0.002006
     -1.89746     -0.23845      8.19682        -0.015661      0.002960     -0.004119
     -1.89085     -0.29694     11.35771        -0.015054      0.007605     -0.009733
     -0.69028      5.04827      6.40073        -0.006650     -0.007346     -0.004586
     -0.58420      1.94023      6.49131        -0.000839     -0.008375     -0.003314
     -0.55145      1.96867      3.32122        -0.004527     -0.001521     -0.007316
      0.71725     -1.93110      8.20314        -0.011199      0.000507      0.001313
      0.74676     -1.92737     11.41562        -0.014639      0.001785     -0.004023
      0.85057     -5.00558      8.31021        -0.014339     -0.002217      0.007060
      2.03515      0.25458      3.40171        -0.009481     -0.011336      0.000899
      4.90453      1.88064      6.46851        -0.007963     -0.001275     -0.005998
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83197909 eV

  ML energy  without entropy=     -320.83197909  ML energy(sigma->0) =     -320.83197909

      MLFF:  cpu time      0.0101: real time      0.0211
     LOOP+:  cpu time      0.0101: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.80977998 E(eV): -.32083198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1513  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28036   -14.23608   -14.38560     0.35210    -0.90629    -0.62696
  in kB     -28.43688   -28.34872   -28.64646     0.70114    -1.80471    -1.24848
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.437     -28.349     -28.646       0.701      -1.805      -1.248
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08743      0.24764      6.50663        -0.004210     -0.010919     -0.003176
      0.50276     -3.95435      4.80197         0.056610      0.024455      0.012649
      1.64909     -3.17569      4.74834         0.086361     -0.020293      0.028826
      1.44847     -2.03616      4.79450         0.026402     -0.002975      0.006706
     -1.81795      3.46431      8.68284         0.020894     -0.006416      0.007273
      2.26750     -3.42669      5.62610         0.017514     -0.011847      0.007910
     -5.05704     -1.69877      9.73687        -0.009290     -0.010891     -0.000934
     -4.24191     -3.35216      7.83384        -0.005832     -0.001228     -0.007663
     -3.36744     -0.84399      7.87519        -0.009150     -0.000121      0.002667
     -1.79314      0.15329      9.78759        -0.008462      0.010330     -0.004019
     -1.78191      1.36912      2.46187        -0.010094      0.000623      0.005500
     -1.74831      1.14340      7.34627        -0.007251     -0.002974     -0.009492
     -0.91568      1.81314      4.89933         0.007047      0.001470     -0.002297
     -0.81355      3.51453      6.93508         0.007615     -0.004239      0.000680
     -0.75921     -1.32509      7.79696        -0.007087      0.000887      0.005526
     -0.54106     -1.03063     11.87321        -0.008148      0.004044     -0.006843
     -0.44070     -4.60023      4.77784         0.031064      0.097090     -0.001237
      0.68719     -3.50074      7.69864        -0.012055     -0.001022      0.007108
      0.82787      5.57372      6.66552        -0.005066      0.000851     -0.008697
      0.78583      1.15623      2.90990        -0.003911     -0.005316     -0.002076
      0.90125     -1.83876      9.81149         0.001390      0.005507     -0.000660
      0.88011      1.45198      6.87547        -0.004337     -0.011155      0.005672
      1.46517     -4.94344      9.80584         0.004648     -0.002032     -0.000674
      1.91073     -1.18984      7.46347        -0.004025     -0.005995     -0.002147
      1.76562     -0.38058      4.86304         0.000936     -0.012429     -0.000621
     -2.11300      1.07907     12.20447        -0.012929      0.003407     -0.005085
      2.06884     -1.31142     12.14937        -0.010820     -0.001466      0.003837
     -1.76609      5.90527      7.25152        -0.000905     -0.004594      0.000212
      3.36906      1.17944      3.37839        -0.006626     -0.004102      0.015018
      3.67015      0.90169      6.61481        -0.003339     -0.004069     -0.013661
      4.51776      3.40684      6.95765        -0.012403     -0.000685     -0.008471
     -4.63664     -1.81195      8.16777        -0.014349     -0.004695     -0.002011
     -1.89752     -0.23844      8.19680        -0.015643      0.002960     -0.004118
     -1.89091     -0.29692     11.35767        -0.015015      0.007615     -0.009729
     -0.69030      5.04824      6.40072        -0.006638     -0.007350     -0.004590
     -0.58420      1.94020      6.49130        -0.000876     -0.008363     -0.003306
     -0.55147      1.96866      3.32120        -0.004513     -0.001540     -0.007284
      0.71720     -1.93110      8.20314        -0.011204      0.000511      0.001318
      0.74671     -1.92736     11.41560        -0.014626      0.001783     -0.004007
      0.85052     -5.00559      8.31024        -0.014304     -0.002213      0.006987
      2.03511      0.25454      3.40171        -0.009417     -0.011335      0.000870
      4.90450      1.88064      6.46848        -0.007956     -0.001271     -0.005963
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83224404 eV

  ML energy  without entropy=     -320.83224404  ML energy(sigma->0) =     -320.83224404

      MLFF:  cpu time      0.0113: real time      0.0125
     LOOP+:  cpu time      0.0113: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.81168309 E(eV): -.32083224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1514  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28108   -14.23733   -14.38317     0.35326    -0.90518    -0.62732
  in kB     -28.43832   -28.35120   -28.64162     0.70345    -1.80250    -1.24920
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.438     -28.351     -28.642       0.703      -1.803      -1.249
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08741      0.24760      6.50661        -0.004172     -0.010891     -0.003113
      0.50324     -3.95414      4.80208         0.056527      0.024404      0.012640
      1.64983     -3.17587      4.74858         0.086072     -0.020071      0.028816
      1.44937     -2.03626      4.79473         0.026282     -0.002934      0.006693
     -1.81723      3.46409      8.68308         0.020847     -0.006347      0.007281
      2.26810     -3.42710      5.62637         0.017446     -0.011736      0.007919
     -5.05710     -1.69884      9.73687        -0.009284     -0.010897     -0.000940
     -4.24195     -3.35217      7.83379        -0.005785     -0.001243     -0.007647
     -3.36750     -0.84399      7.87521        -0.009134     -0.000133      0.002664
     -1.79320      0.15336      9.78756        -0.008431      0.010311     -0.004019
     -1.78198      1.36913      2.46190        -0.010042      0.000632      0.005447
     -1.74836      1.14338      7.34621        -0.007261     -0.002959     -0.009469
     -0.91564      1.81315      4.89932         0.006981      0.001474     -0.002292
     -0.81351      3.51451      6.93508         0.007625     -0.004233      0.000686
     -0.75925     -1.32508      7.79700        -0.007079      0.000893      0.005497
     -0.54111     -1.03061     11.87317        -0.008139      0.004034     -0.006822
     -0.44050     -4.59961      4.77783         0.031226      0.096690     -0.001246
      0.68711     -3.50074      7.69869        -0.012034     -0.001012      0.007090
      0.82784      5.57372      6.66546        -0.005072      0.000888     -0.008692
      0.78581      1.15620      2.90988        -0.003918     -0.005352     -0.002036
      0.90126     -1.83872      9.81148         0.001361      0.005506     -0.000656
      0.88009      1.45191      6.87551        -0.004355     -0.011163      0.005637
      1.46520     -4.94346      9.80584         0.004566     -0.002051     -0.000679
      1.91070     -1.18988      7.46346        -0.004023     -0.006003     -0.002147
      1.76563     -0.38066      4.86304         0.001013     -0.012357     -0.000604
     -2.11309      1.07910     12.20444        -0.012856      0.003418     -0.005075
      2.06877     -1.31143     12.14940        -0.010792     -0.001484      0.003823
     -1.76609      5.90524      7.25152        -0.000925     -0.004622      0.000214
      3.36902      1.17941      3.37849        -0.006599     -0.004103      0.014851
      3.67012      0.90166      6.61473        -0.003322     -0.004062     -0.013522
      4.51768      3.40684      6.95760        -0.012380     -0.000681     -0.008453
     -4.63669     -1.81197      8.16776        -0.014310     -0.004725     -0.002015
     -1.89758     -0.23842      8.19679        -0.015624      0.002960     -0.004118
     -1.89096     -0.29689     11.35764        -0.014975      0.007625     -0.009725
     -0.69033      5.04822      6.40070        -0.006627     -0.007354     -0.004594
     -0.58420      1.94017      6.49129        -0.000914     -0.008351     -0.003297
     -0.55148      1.96866      3.32117        -0.004499     -0.001558     -0.007253
      0.71716     -1.93110      8.20315        -0.011209      0.000516      0.001323
      0.74665     -1.92736     11.41559        -0.014612      0.001782     -0.003992
      0.85046     -5.00560      8.31027        -0.014269     -0.002209      0.006915
      2.03508      0.25450      3.40172        -0.009353     -0.011334      0.000840
      4.90447      1.88063      6.46846        -0.007950     -0.001268     -0.005928
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83250803 eV

  ML energy  without entropy=     -320.83250803  ML energy(sigma->0) =     -320.83250803

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.81358476 E(eV): -.32083251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1515  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28179   -14.23856   -14.38074     0.35442    -0.90407    -0.62769
  in kB     -28.43974   -28.35364   -28.63678     0.70577    -1.80030    -1.24993
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.440     -28.354     -28.637       0.706      -1.800      -1.250
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08739      0.24756      6.50660        -0.004135     -0.010862     -0.003051
      0.50373     -3.95393      4.80219         0.056443      0.024353      0.012631
      1.65057     -3.17604      4.74883         0.085785     -0.019850      0.028806
      1.45028     -2.03636      4.79496         0.026164     -0.002894      0.006679
     -1.81652      3.46387      8.68333         0.020801     -0.006279      0.007289
      2.26870     -3.42751      5.62664         0.017378     -0.011625      0.007928
     -5.05716     -1.69891      9.73686        -0.009277     -0.010903     -0.000945
     -4.24199     -3.35217      7.83375        -0.005738     -0.001257     -0.007632
     -3.36756     -0.84399      7.87523        -0.009117     -0.000145      0.002660
     -1.79325      0.15342      9.78753        -0.008401      0.010291     -0.004019
     -1.78204      1.36913      2.46194        -0.009989      0.000641      0.005394
     -1.74841      1.14336      7.34615        -0.007271     -0.002945     -0.009446
     -0.91559      1.81316      4.89930         0.006916      0.001478     -0.002287
     -0.81346      3.51448      6.93509         0.007635     -0.004227      0.000693
     -0.75930     -1.32508      7.79703        -0.007072      0.000899      0.005468
     -0.54116     -1.03058     11.87312        -0.008131      0.004023     -0.006801
     -0.44030     -4.59899      4.77782         0.031386      0.096291     -0.001255
      0.68703     -3.50075      7.69873        -0.012014     -0.001002      0.007071
      0.82781      5.57373      6.66541        -0.005078      0.000925     -0.008688
      0.78578      1.15616      2.90987        -0.003926     -0.005388     -0.001997
      0.90127     -1.83869      9.81148         0.001332      0.005505     -0.000653
      0.88006      1.45184      6.87554        -0.004373     -0.011170      0.005602
      1.46523     -4.94347      9.80583         0.004485     -0.002071     -0.000684
      1.91067     -1.18991      7.46345        -0.004021     -0.006011     -0.002148
      1.76563     -0.38074      4.86304         0.001089     -0.012284     -0.000588
     -2.11317      1.07912     12.20441        -0.012782      0.003429     -0.005066
      2.06870     -1.31144     12.14942        -0.010765     -0.001502      0.003809
     -1.76610      5.90522      7.25152        -0.000945     -0.004650      0.000215
      3.36898      1.17938      3.37859        -0.006573     -0.004104      0.014685
      3.67010      0.90163      6.61464        -0.003305     -0.004056     -0.013384
      4.51760      3.40683      6.95754        -0.012356     -0.000678     -0.008434
     -4.63674     -1.81199      8.16775        -0.014272     -0.004754     -0.002019
     -1.89763     -0.23841      8.19677        -0.015606      0.002960     -0.004117
     -1.89102     -0.29686     11.35760        -0.014936      0.007635     -0.009720
     -0.69035      5.04819      6.40068        -0.006615     -0.007357     -0.004598
     -0.58421      1.94014      6.49128        -0.000952     -0.008339     -0.003289
     -0.55150      1.96865      3.32114        -0.004485     -0.001576     -0.007222
      0.71712     -1.93110      8.20315        -0.011214      0.000521      0.001328
      0.74660     -1.92735     11.41557        -0.014598      0.001780     -0.003977
      0.85041     -5.00561      8.31029        -0.014234     -0.002205      0.006844
      2.03504      0.25446      3.40172        -0.009289     -0.011333      0.000809
      4.90444      1.88063      6.46844        -0.007944     -0.001265     -0.005893
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83277106 eV

  ML energy  without entropy=     -320.83277106  ML energy(sigma->0) =     -320.83277106

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.81548499 E(eV): -.32083277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1516  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28250   -14.23977   -14.37831     0.35559    -0.90297    -0.62805
  in kB     -28.44115   -28.35607   -28.63194     0.70809    -1.79811    -1.25065
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.441     -28.356     -28.632       0.708      -1.798      -1.251
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08738      0.24752      6.50659        -0.004098     -0.010833     -0.002988
      0.50421     -3.95373      4.80230         0.056360      0.024301      0.012621
      1.65131     -3.17622      4.74907         0.085499     -0.019632      0.028796
      1.45118     -2.03647      4.79519         0.026045     -0.002853      0.006665
     -1.81580      3.46365      8.68358         0.020754     -0.006211      0.007297
      2.26930     -3.42792      5.62691         0.017310     -0.011515      0.007937
     -5.05722     -1.69898      9.73685        -0.009270     -0.010909     -0.000951
     -4.24203     -3.35218      7.83370        -0.005691     -0.001271     -0.007616
     -3.36762     -0.84399      7.87525        -0.009101     -0.000156      0.002656
     -1.79331      0.15349      9.78751        -0.008370      0.010272     -0.004019
     -1.78211      1.36913      2.46197        -0.009937      0.000650      0.005342
     -1.74845      1.14335      7.34609        -0.007281     -0.002931     -0.009423
     -0.91555      1.81317      4.89929         0.006850      0.001483     -0.002282
     -0.81341      3.51445      6.93509         0.007645     -0.004221      0.000699
     -0.75934     -1.32507      7.79707        -0.007064      0.000906      0.005439
     -0.54121     -1.03055     11.87308        -0.008122      0.004012     -0.006780
     -0.44010     -4.59836      4.77782         0.031545      0.095892     -0.001264
      0.68696     -3.50075      7.69878        -0.011994     -0.000991      0.007053
      0.82778      5.57373      6.66535        -0.005085      0.000963     -0.008683
      0.78576      1.15613      2.90985        -0.003933     -0.005423     -0.001959
      0.90127     -1.83865      9.81147         0.001304      0.005504     -0.000649
      0.88003      1.45177      6.87558        -0.004391     -0.011178      0.005568
      1.46526     -4.94348      9.80583         0.004404     -0.002090     -0.000689
      1.91065     -1.18995      7.46343        -0.004019     -0.006019     -0.002149
      1.76564     -0.38082      4.86303         0.001164     -0.012212     -0.000571
     -2.11325      1.07914     12.20437        -0.012709      0.003440     -0.005056
      2.06863     -1.31145     12.14945        -0.010737     -0.001520      0.003795
     -1.76611      5.90519      7.25152        -0.000965     -0.004678      0.000216
      3.36894      1.17936      3.37869        -0.006546     -0.004106      0.014519
      3.67008      0.90161      6.61455        -0.003288     -0.004050     -0.013246
      4.51752      3.40683      6.95749        -0.012333     -0.000675     -0.008415
     -4.63679     -1.81200      8.16775        -0.014234     -0.004784     -0.002022
     -1.89769     -0.23840      8.19676        -0.015587      0.002961     -0.004116
     -1.89107     -0.29683     11.35757        -0.014896      0.007644     -0.009715
     -0.69037      5.04816      6.40067        -0.006604     -0.007360     -0.004601
     -0.58421      1.94011      6.49127        -0.000990     -0.008327     -0.003280
     -0.55152      1.96864      3.32112        -0.004472     -0.001593     -0.007191
      0.71708     -1.93110      8.20316        -0.011219      0.000526      0.001332
      0.74655     -1.92735     11.41556        -0.014584      0.001779     -0.003961
      0.85036     -5.00562      8.31032        -0.014199     -0.002201      0.006772
      2.03501      0.25441      3.40172        -0.009226     -0.011331      0.000779
      4.90441      1.88062      6.46842        -0.007938     -0.001263     -0.005858
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83303314 eV

  ML energy  without entropy=     -320.83303314  ML energy(sigma->0) =     -320.83303314

      MLFF:  cpu time      0.0101: real time      0.0230
     LOOP+:  cpu time      0.0101: real time      0.0230

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.81738380 E(eV): -.32083303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1517  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28320   -14.24098   -14.37588     0.35676    -0.90187    -0.62841
  in kB     -28.44254   -28.35847   -28.62710     0.71043    -1.79592    -1.25138
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.442     -28.358     -28.627       0.710      -1.796      -1.251
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08736      0.24748      6.50658        -0.004062     -0.010804     -0.002926
      0.50469     -3.95352      4.80241         0.056276      0.024249      0.012611
      1.65204     -3.17639      4.74932         0.085214     -0.019414      0.028784
      1.45208     -2.03657      4.79542         0.025928     -0.002813      0.006650
     -1.81509      3.46343      8.68383         0.020708     -0.006144      0.007304
      2.26990     -3.42832      5.62718         0.017243     -0.011405      0.007946
     -5.05728     -1.69905      9.73685        -0.009263     -0.010915     -0.000957
     -4.24206     -3.35219      7.83365        -0.005644     -0.001285     -0.007600
     -3.36768     -0.84399      7.87526        -0.009084     -0.000168      0.002652
     -1.79336      0.15355      9.78748        -0.008339      0.010253     -0.004019
     -1.78217      1.36914      2.46201        -0.009885      0.000659      0.005289
     -1.74850      1.14333      7.34602        -0.007290     -0.002916     -0.009399
     -0.91550      1.81318      4.89927         0.006785      0.001487     -0.002277
     -0.81336      3.51443      6.93510         0.007654     -0.004215      0.000706
     -0.75939     -1.32507      7.79710        -0.007056      0.000912      0.005410
     -0.54127     -1.03053     11.87304        -0.008114      0.004001     -0.006759
     -0.43990     -4.59774      4.77781         0.031703      0.095494     -0.001273
      0.68688     -3.50076      7.69882        -0.011973     -0.000981      0.007035
      0.82774      5.57374      6.66529        -0.005091      0.001000     -0.008678
      0.78573      1.15610      2.90984        -0.003940     -0.005458     -0.001921
      0.90128     -1.83862      9.81147         0.001275      0.005503     -0.000646
      0.88000      1.45169      6.87562        -0.004410     -0.011185      0.005534
      1.46529     -4.94350      9.80582         0.004323     -0.002110     -0.000694
      1.91062     -1.18999      7.46342        -0.004016     -0.006027     -0.002150
      1.76564     -0.38090      4.86303         0.001238     -0.012140     -0.000555
     -2.11333      1.07916     12.20434        -0.012635      0.003451     -0.005047
      2.06856     -1.31146     12.14947        -0.010709     -0.001537      0.003780
     -1.76611      5.90516      7.25153        -0.000985     -0.004705      0.000218
      3.36889      1.17933      3.37878        -0.006520     -0.004107      0.014355
      3.67006      0.90158      6.61446        -0.003272     -0.004044     -0.013108
      4.51744      3.40682      6.95743        -0.012309     -0.000672     -0.008396
     -4.63685     -1.81202      8.16774        -0.014195     -0.004812     -0.002026
     -1.89775     -0.23839      8.19674        -0.015568      0.002961     -0.004116
     -1.89113     -0.29681     11.35753        -0.014856      0.007654     -0.009710
     -0.69040      5.04814      6.40065        -0.006593     -0.007363     -0.004604
     -0.58421      1.94008      6.49125        -0.001027     -0.008315     -0.003272
     -0.55153      1.96864      3.32109        -0.004458     -0.001611     -0.007159
      0.71704     -1.93109      8.20316        -0.011224      0.000530      0.001337
      0.74649     -1.92734     11.41554        -0.014570      0.001777     -0.003946
      0.85031     -5.00562      8.31034        -0.014164     -0.002197      0.006701
      2.03497      0.25437      3.40173        -0.009164     -0.011328      0.000749
      4.90438      1.88062      6.46840        -0.007932     -0.001260     -0.005822
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83329428 eV

  ML energy  without entropy=     -320.83329428  ML energy(sigma->0) =     -320.83329428

      MLFF:  cpu time      0.0100: real time      0.0191
     LOOP+:  cpu time      0.0100: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.81928119 E(eV): -.32083329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1518  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28389   -14.24217   -14.37345     0.35794    -0.90078    -0.62877
  in kB     -28.44392   -28.36084   -28.62226     0.71278    -1.79374    -1.25209
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.444     -28.361     -28.622       0.713      -1.794      -1.252
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08735      0.24744      6.50656        -0.004027     -0.010776     -0.002865
      0.50518     -3.95331      4.80251         0.056193      0.024197      0.012601
      1.65278     -3.17656      4.74957         0.084930     -0.019199      0.028772
      1.45298     -2.03667      4.79565         0.025810     -0.002773      0.006636
     -1.81437      3.46321      8.68408         0.020662     -0.006078      0.007311
      2.27050     -3.42872      5.62746         0.017175     -0.011295      0.007955
     -5.05734     -1.69912      9.73684        -0.009256     -0.010920     -0.000962
     -4.24210     -3.35220      7.83360        -0.005597     -0.001298     -0.007584
     -3.36774     -0.84399      7.87528        -0.009067     -0.000179      0.002649
     -1.79341      0.15362      9.78746        -0.008308      0.010233     -0.004019
     -1.78224      1.36914      2.46204        -0.009833      0.000667      0.005237
     -1.74855      1.14331      7.34596        -0.007300     -0.002902     -0.009376
     -0.91546      1.81319      4.89926         0.006721      0.001491     -0.002272
     -0.81331      3.51440      6.93510         0.007663     -0.004208      0.000713
     -0.75944     -1.32506      7.79714        -0.007048      0.000918      0.005381
     -0.54132     -1.03050     11.87299        -0.008105      0.003991     -0.006737
     -0.43970     -4.59712      4.77780         0.031859      0.095097     -0.001282
      0.68680     -3.50077      7.69887        -0.011953     -0.000972      0.007016
      0.82771      5.57375      6.66524        -0.005097      0.001037     -0.008673
      0.78571      1.15606      2.90983        -0.003947     -0.005491     -0.001883
      0.90129     -1.83858      9.81146         0.001247      0.005501     -0.000642
      0.87998      1.45162      6.87565        -0.004428     -0.011191      0.005500
      1.46532     -4.94351      9.80582         0.004243     -0.002129     -0.000699
      1.91060     -1.19003      7.46341        -0.004014     -0.006035     -0.002150
      1.76565     -0.38098      4.86302         0.001311     -0.012068     -0.000540
     -2.11342      1.07918     12.20431        -0.012562      0.003461     -0.005037
      2.06849     -1.31147     12.14950        -0.010681     -0.001555      0.003766
     -1.76612      5.90513      7.25153        -0.001005     -0.004732      0.000219
      3.36885      1.17930      3.37888        -0.006494     -0.004108      0.014191
      3.67004      0.90156      6.61438        -0.003256     -0.004038     -0.012971
      4.51736      3.40682      6.95738        -0.012285     -0.000669     -0.008377
     -4.63690     -1.81204      8.16773        -0.014156     -0.004841     -0.002029
     -1.89780     -0.23838      8.19673        -0.015549      0.002961     -0.004115
     -1.89118     -0.29678     11.35750        -0.014816      0.007663     -0.009705
     -0.69042      5.04811      6.40063        -0.006581     -0.007366     -0.004607
     -0.58422      1.94005      6.49124        -0.001065     -0.008302     -0.003263
     -0.55155      1.96863      3.32106        -0.004444     -0.001628     -0.007129
      0.71700     -1.93109      8.20317        -0.011229      0.000535      0.001341
      0.74644     -1.92733     11.41553        -0.014556      0.001775     -0.003931
      0.85026     -5.00563      8.31037        -0.014129     -0.002193      0.006630
      2.03494      0.25433      3.40173        -0.009102     -0.011325      0.000718
      4.90435      1.88061      6.46838        -0.007926     -0.001257     -0.005787
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83355448 eV

  ML energy  without entropy=     -320.83355448  ML energy(sigma->0) =     -320.83355448

      MLFF:  cpu time      0.0120: real time      0.0121
     LOOP+:  cpu time      0.0120: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.82117717 E(eV): -.32083355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1519  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28457   -14.24335   -14.37102     0.35912    -0.89969    -0.62913
  in kB     -28.44528   -28.36319   -28.61742     0.71513    -1.79157    -1.25281
  external pressure =      -28.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.48 kB
  Total+kin.   -28.445     -28.363     -28.617       0.715      -1.792      -1.253
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08733      0.24739      6.50655        -0.003992     -0.010747     -0.002804
      0.50566     -3.95310      4.80262         0.056109      0.024144      0.012591
      1.65352     -3.17673      4.74982         0.084647     -0.018984      0.028759
      1.45388     -2.03676      4.79588         0.025694     -0.002733      0.006621
     -1.81366      3.46300      8.68433         0.020616     -0.006012      0.007319
      2.27109     -3.42912      5.62773         0.017108     -0.011187      0.007964
     -5.05740     -1.69919      9.73684        -0.009248     -0.010925     -0.000968
     -4.24214     -3.35221      7.83355        -0.005550     -0.001312     -0.007567
     -3.36779     -0.84399      7.87530        -0.009051     -0.000190      0.002646
     -1.79347      0.15369      9.78743        -0.008276      0.010214     -0.004018
     -1.78230      1.36915      2.46208        -0.009782      0.000676      0.005185
     -1.74859      1.14329      7.34590        -0.007309     -0.002887     -0.009352
     -0.91541      1.81319      4.89924         0.006656      0.001495     -0.002267
     -0.81326      3.51437      6.93510         0.007672     -0.004202      0.000719
     -0.75948     -1.32506      7.79717        -0.007040      0.000924      0.005352
     -0.54137     -1.03048     11.87295        -0.008096      0.003980     -0.006716
     -0.43949     -4.59650      4.77779         0.032014      0.094700     -0.001290
      0.68672     -3.50077      7.69891        -0.011932     -0.000962      0.006998
      0.82768      5.57375      6.66518        -0.005103      0.001073     -0.008668
      0.78568      1.15603      2.90982        -0.003954     -0.005525     -0.001846
      0.90130     -1.83854      9.81146         0.001218      0.005500     -0.000639
      0.87995      1.45155      6.87569        -0.004446     -0.011197      0.005467
      1.46535     -4.94352      9.80581         0.004162     -0.002148     -0.000704
      1.91057     -1.19007      7.46339        -0.004012     -0.006042     -0.002151
      1.76566     -0.38106      4.86302         0.001383     -0.011997     -0.000524
     -2.11350      1.07921     12.20428        -0.012488      0.003472     -0.005028
      2.06842     -1.31148     12.14952        -0.010653     -0.001573      0.003751
     -1.76612      5.90510      7.25153        -0.001026     -0.004759      0.000220
      3.36881      1.17928      3.37897        -0.006468     -0.004109      0.014027
      3.67002      0.90153      6.61429        -0.003240     -0.004031     -0.012835
      4.51728      3.40681      6.95732        -0.012261     -0.000666     -0.008358
     -4.63695     -1.81206      8.16773        -0.014118     -0.004869     -0.002033
     -1.89786     -0.23837      8.19671        -0.015529      0.002962     -0.004114
     -1.89124     -0.29675     11.35746        -0.014776      0.007672     -0.009700
     -0.69045      5.04808      6.40062        -0.006570     -0.007368     -0.004610
     -0.58422      1.94002      6.49123        -0.001102     -0.008289     -0.003254
     -0.55157      1.96863      3.32104        -0.004431     -0.001645     -0.007098
      0.71696     -1.93109      8.20317        -0.011234      0.000540      0.001345
      0.74639     -1.92733     11.41552        -0.014541      0.001773     -0.003916
      0.85020     -5.00564      8.31039        -0.014093     -0.002189      0.006559
      2.03491      0.25429      3.40173        -0.009041     -0.011322      0.000688
      4.90432      1.88061      6.46835        -0.007920     -0.001255     -0.005752
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83381374 eV

  ML energy  without entropy=     -320.83381374  ML energy(sigma->0) =     -320.83381374

      MLFF:  cpu time      0.0101: real time      0.0202
     LOOP+:  cpu time      0.0101: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.82307174 E(eV): -.32083381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1520  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28525   -14.24452   -14.36859     0.36031    -0.89860    -0.62949
  in kB     -28.44663   -28.36552   -28.61258     0.71749    -1.78941    -1.25352
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.446     -28.365     -28.613       0.717      -1.789      -1.253
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08732      0.24735      6.50654        -0.003958     -0.010718     -0.002743
      0.50615     -3.95289      4.80273         0.056026      0.024091      0.012580
      1.65425     -3.17689      4.75007         0.084365     -0.018772      0.028746
      1.45478     -2.03686      4.79611         0.025578     -0.002694      0.006606
     -1.81294      3.46279      8.68459         0.020571     -0.005947      0.007326
      2.27169     -3.42951      5.62801         0.017041     -0.011079      0.007973
     -5.05746     -1.69926      9.73683        -0.009241     -0.010930     -0.000973
     -4.24217     -3.35221      7.83350        -0.005503     -0.001325     -0.007551
     -3.36785     -0.84399      7.87531        -0.009034     -0.000201      0.002642
     -1.79352      0.15375      9.78741        -0.008245      0.010194     -0.004018
     -1.78237      1.36915      2.46211        -0.009730      0.000685      0.005134
     -1.74864      1.14327      7.34584        -0.007319     -0.002873     -0.009329
     -0.91537      1.81320      4.89923         0.006592      0.001499     -0.002262
     -0.81321      3.51434      6.93511         0.007681     -0.004195      0.000726
     -0.75953     -1.32505      7.79721        -0.007032      0.000930      0.005322
     -0.54142     -1.03045     11.87290        -0.008087      0.003969     -0.006695
     -0.43929     -4.59588      4.77778         0.032167      0.094305     -0.001299
      0.68665     -3.50078      7.69896        -0.011911     -0.000952      0.006979
      0.82764      5.57376      6.66512        -0.005108      0.001110     -0.008662
      0.78566      1.15599      2.90980        -0.003961     -0.005557     -0.001810
      0.90131     -1.83851      9.81146         0.001189      0.005499     -0.000635
      0.87992      1.45148      6.87572        -0.004463     -0.011203      0.005434
      1.46538     -4.94354      9.80581         0.004082     -0.002168     -0.000708
      1.91055     -1.19011      7.46338        -0.004010     -0.006050     -0.002152
      1.76567     -0.38113      4.86302         0.001455     -0.011925     -0.000509
     -2.11358      1.07923     12.20424        -0.012415      0.003482     -0.005018
      2.06835     -1.31149     12.14954        -0.010624     -0.001590      0.003737
     -1.76613      5.90507      7.25153        -0.001046     -0.004786      0.000222
      3.36877      1.17925      3.37906        -0.006441     -0.004110      0.013864
      3.67000      0.90150      6.61421        -0.003225     -0.004025     -0.012699
      4.51720      3.40681      6.95727        -0.012237     -0.000663     -0.008339
     -4.63700     -1.81207      8.16772        -0.014079     -0.004897     -0.002036
     -1.89792     -0.23836      8.19670        -0.015510      0.002962     -0.004112
     -1.89129     -0.29672     11.35743        -0.014735      0.007680     -0.009694
     -0.69047      5.04805      6.40060        -0.006559     -0.007370     -0.004612
     -0.58422      1.93999      6.49122        -0.001140     -0.008276     -0.003245
     -0.55158      1.96862      3.32101        -0.004417     -0.001661     -0.007067
      0.71692     -1.93109      8.20318        -0.011238      0.000544      0.001348
      0.74633     -1.92732     11.41550        -0.014526      0.001771     -0.003901
      0.85015     -5.00565      8.31042        -0.014058     -0.002185      0.006488
      2.03487      0.25425      3.40174        -0.008980     -0.011318      0.000657
      4.90430      1.88060      6.46833        -0.007915     -0.001252     -0.005717
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83407207 eV

  ML energy  without entropy=     -320.83407207  ML energy(sigma->0) =     -320.83407207

      MLFF:  cpu time      0.0103: real time      0.0255
     LOOP+:  cpu time      0.0103: real time      0.0255

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.82496492 E(eV): -.32083407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1521  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28592   -14.24567   -14.36616     0.36150    -0.89752    -0.62985
  in kB     -28.44796   -28.36781   -28.60774     0.71986    -1.78726    -1.25424
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.448     -28.368     -28.608       0.720      -1.787      -1.254
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08730      0.24731      6.50653        -0.003924     -0.010689     -0.002683
      0.50664     -3.95268      4.80284         0.055942      0.024038      0.012569
      1.65499     -3.17706      4.75032         0.084085     -0.018560      0.028732
      1.45567     -2.03696      4.79634         0.025462     -0.002655      0.006591
     -1.81222      3.46258      8.68484         0.020525     -0.005882      0.007333
      2.27229     -3.42990      5.62828         0.016975     -0.010971      0.007981
     -5.05752     -1.69933      9.73682        -0.009233     -0.010935     -0.000978
     -4.24221     -3.35222      7.83345        -0.005457     -0.001338     -0.007534
     -3.36791     -0.84399      7.87533        -0.009017     -0.000212      0.002639
     -1.79358      0.15382      9.78738        -0.008213      0.010174     -0.004017
     -1.78243      1.36915      2.46215        -0.009679      0.000693      0.005083
     -1.74869      1.14325      7.34578        -0.007328     -0.002858     -0.009305
     -0.91532      1.81321      4.89921         0.006529      0.001504     -0.002257
     -0.81316      3.51432      6.93511         0.007690     -0.004189      0.000733
     -0.75957     -1.32504      7.79724        -0.007024      0.000936      0.005293
     -0.54148     -1.03042     11.87286        -0.008078      0.003957     -0.006673
     -0.43908     -4.59526      4.77778         0.032319      0.093909     -0.001307
      0.68657     -3.50079      7.69901        -0.011891     -0.000942      0.006961
      0.82761      5.57376      6.66507        -0.005114      0.001147     -0.008657
      0.78563      1.15595      2.90979        -0.003967     -0.005590     -0.001774
      0.90132     -1.83847      9.81145         0.001161      0.005497     -0.000632
      0.87989      1.45140      6.87576        -0.004481     -0.011209      0.005401
      1.46540     -4.94355      9.80580         0.004003     -0.002187     -0.000713
      1.91052     -1.19015      7.46336        -0.004008     -0.006057     -0.002153
      1.76568     -0.38121      4.86301         0.001525     -0.011853     -0.000494
     -2.11366      1.07925     12.20421        -0.012342      0.003493     -0.005008
      2.06828     -1.31150     12.14957        -0.010596     -0.001608      0.003722
     -1.76614      5.90503      7.25153        -0.001066     -0.004812      0.000223
      3.36872      1.17922      3.37915        -0.006415     -0.004112      0.013702
      3.66997      0.90148      6.61412        -0.003210     -0.004018     -0.012563
      4.51712      3.40681      6.95721        -0.012213     -0.000660     -0.008320
     -4.63706     -1.81209      8.16771        -0.014040     -0.004924     -0.002038
     -1.89798     -0.23835      8.19668        -0.015490      0.002962     -0.004111
     -1.89135     -0.29669     11.35739        -0.014695      0.007689     -0.009688
     -0.69050      5.04803      6.40058        -0.006548     -0.007371     -0.004614
     -0.58423      1.93996      6.49120        -0.001177     -0.008263     -0.003236
     -0.55160      1.96862      3.32098        -0.004404     -0.001677     -0.007036
      0.71688     -1.93109      8.20318        -0.011242      0.000549      0.001352
      0.74628     -1.92731     11.41549        -0.014511      0.001768     -0.003886
      0.85010     -5.00566      8.31044        -0.014023     -0.002181      0.006418
      2.03484      0.25420      3.40174        -0.008919     -0.011314      0.000626
      4.90427      1.88060      6.46831        -0.007909     -0.001250     -0.005681
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83432947 eV

  ML energy  without entropy=     -320.83432947  ML energy(sigma->0) =     -320.83432947

      MLFF:  cpu time      0.0141: real time      0.0223
     LOOP+:  cpu time      0.0141: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.82685671 E(eV): -.32083433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1522  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28658   -14.24681   -14.36373     0.36269    -0.89644    -0.63021
  in kB     -28.44928   -28.37009   -28.60290     0.72224    -1.78512    -1.25495
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.449     -28.370     -28.603       0.722      -1.785      -1.255
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08728      0.24727      6.50652        -0.003891     -0.010659     -0.002623
      0.50713     -3.95247      4.80295         0.055858      0.023984      0.012558
      1.65572     -3.17723      4.75057         0.083805     -0.018351      0.028717
      1.45657     -2.03705      4.79657         0.025347     -0.002616      0.006575
     -1.81151      3.46237      8.68509         0.020480     -0.005819      0.007340
      2.27288     -3.43029      5.62856         0.016908     -0.010864      0.007990
     -5.05758     -1.69940      9.73682        -0.009225     -0.010940     -0.000983
     -4.24225     -3.35223      7.83340        -0.005411     -0.001351     -0.007518
     -3.36797     -0.84399      7.87535        -0.009000     -0.000223      0.002636
     -1.79363      0.15389      9.78735        -0.008182      0.010154     -0.004017
     -1.78249      1.36916      2.46218        -0.009628      0.000702      0.005032
     -1.74874      1.14323      7.34572        -0.007337     -0.002843     -0.009281
     -0.91528      1.81322      4.89920         0.006466      0.001508     -0.002252
     -0.81311      3.51429      6.93512         0.007698     -0.004182      0.000740
     -0.75962     -1.32504      7.79728        -0.007016      0.000943      0.005264
     -0.54153     -1.03040     11.87282        -0.008069      0.003946     -0.006651
     -0.43887     -4.59465      4.77777         0.032470      0.093515     -0.001315
      0.68649     -3.50079      7.69905        -0.011870     -0.000932      0.006942
      0.82758      5.57377      6.66501        -0.005120      0.001184     -0.008651
      0.78560      1.15592      2.90978        -0.003974     -0.005621     -0.001738
      0.90132     -1.83844      9.81145         0.001132      0.005495     -0.000629
      0.87986      1.45133      6.87580        -0.004499     -0.011214      0.005369
      1.46543     -4.94356      9.80580         0.003923     -0.002206     -0.000717
      1.91049     -1.19019      7.46335        -0.004006     -0.006064     -0.002154
      1.76568     -0.38129      4.86301         0.001595     -0.011782     -0.000479
     -2.11374      1.07927     12.20418        -0.012269      0.003503     -0.004998
      2.06821     -1.31151     12.14959        -0.010568     -0.001625      0.003708
     -1.76614      5.90500      7.25153        -0.001086     -0.004838      0.000224
      3.36868      1.17920      3.37925        -0.006389     -0.004113      0.013541
      3.66995      0.90145      6.61404        -0.003194     -0.004012     -0.012428
      4.51704      3.40680      6.95716        -0.012189     -0.000657     -0.008301
     -4.63711     -1.81211      8.16770        -0.014001     -0.004952     -0.002041
     -1.89803     -0.23834      8.19667        -0.015470      0.002963     -0.004110
     -1.89140     -0.29666     11.35735        -0.014654      0.007697     -0.009682
     -0.69052      5.04800      6.40057        -0.006537     -0.007373     -0.004616
     -0.58423      1.93993      6.49119        -0.001214     -0.008250     -0.003227
     -0.55162      1.96861      3.32096        -0.004390     -0.001693     -0.007006
      0.71683     -1.93108      8.20319        -0.011247      0.000553      0.001355
      0.74622     -1.92731     11.41547        -0.014496      0.001766     -0.003871
      0.85005     -5.00567      8.31047        -0.013988     -0.002177      0.006348
      2.03481      0.25416      3.40174        -0.008860     -0.011309      0.000595
      4.90424      1.88059      6.46829        -0.007904     -0.001248     -0.005646
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83458595 eV

  ML energy  without entropy=     -320.83458595  ML energy(sigma->0) =     -320.83458595

      MLFF:  cpu time      0.0109: real time      0.0126
     LOOP+:  cpu time      0.0109: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.82874712 E(eV): -.32083459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1523  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28723   -14.24794   -14.36130     0.36389    -0.89537    -0.63056
  in kB     -28.45058   -28.37234   -28.59806     0.72463    -1.78298    -1.25565
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.450     -28.372     -28.598       0.725      -1.783      -1.256
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08727      0.24723      6.50651        -0.003858     -0.010630     -0.002563
      0.50761     -3.95226      4.80306         0.055774      0.023930      0.012546
      1.65646     -3.17739      4.75082         0.083526     -0.018142      0.028702
      1.45746     -2.03715      4.79680         0.025233     -0.002577      0.006560
     -1.81079      3.46216      8.68535         0.020435     -0.005755      0.007346
      2.27348     -3.43068      5.62884         0.016842     -0.010757      0.007998
     -5.05764     -1.69947      9.73681        -0.009217     -0.010944     -0.000988
     -4.24228     -3.35224      7.83335        -0.005364     -0.001364     -0.007501
     -3.36803     -0.84400      7.87537        -0.008983     -0.000233      0.002633
     -1.79368      0.15395      9.78733        -0.008150      0.010134     -0.004016
     -1.78256      1.36916      2.46221        -0.009577      0.000710      0.004981
     -1.74878      1.14321      7.34566        -0.007346     -0.002828     -0.009257
     -0.91524      1.81323      4.89918         0.006403      0.001512     -0.002247
     -0.81306      3.51426      6.93512         0.007706     -0.004175      0.000747
     -0.75966     -1.32503      7.79731        -0.007008      0.000949      0.005234
     -0.54158     -1.03037     11.87277        -0.008060      0.003935     -0.006630
     -0.43866     -4.59403      4.77776         0.032619      0.093121     -0.001323
      0.68641     -3.50080      7.69910        -0.011849     -0.000923      0.006923
      0.82754      5.57378      6.66496        -0.005126      0.001220     -0.008645
      0.78558      1.15588      2.90977        -0.003980     -0.005652     -0.001703
      0.90133     -1.83840      9.81144         0.001104      0.005494     -0.000625
      0.87983      1.45126      6.87583        -0.004517     -0.011219      0.005337
      1.46546     -4.94358      9.80579         0.003844     -0.002225     -0.000722
      1.91047     -1.19023      7.46334        -0.004004     -0.006071     -0.002155
      1.76569     -0.38137      4.86301         0.001664     -0.011710     -0.000464
     -2.11382      1.07930     12.20415        -0.012196      0.003513     -0.004988
      2.06814     -1.31152     12.14962        -0.010539     -0.001643      0.003693
     -1.76615      5.90497      7.25153        -0.001106     -0.004864      0.000225
      3.36864      1.17917      3.37934        -0.006363     -0.004114      0.013380
      3.66993      0.90142      6.61396        -0.003180     -0.004005     -0.012294
      4.51696      3.40680      6.95711        -0.012165     -0.000654     -0.008281
     -4.63716     -1.81213      8.16770        -0.013962     -0.004979     -0.002044
     -1.89809     -0.23833      8.19665        -0.015450      0.002963     -0.004108
     -1.89146     -0.29663     11.35732        -0.014613      0.007705     -0.009675
     -0.69055      5.04797      6.40055        -0.006526     -0.007374     -0.004618
     -0.58424      1.93990      6.49118        -0.001250     -0.008236     -0.003218
     -0.55163      1.96860      3.32093        -0.004377     -0.001709     -0.006975
      0.71679     -1.93108      8.20319        -0.011251      0.000558      0.001358
      0.74617     -1.92730     11.41546        -0.014480      0.001763     -0.003856
      0.84999     -5.00567      8.31049        -0.013953     -0.002173      0.006278
      2.03477      0.25412      3.40174        -0.008800     -0.011304      0.000564
      4.90421      1.88059      6.46827        -0.007899     -0.001246     -0.005611
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83484151 eV

  ML energy  without entropy=     -320.83484151  ML energy(sigma->0) =     -320.83484151

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.83063615 E(eV): -.32083484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1524  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28788   -14.24906   -14.35886     0.36510    -0.89430    -0.63092
  in kB     -28.45187   -28.37456   -28.59322     0.72703    -1.78085    -1.25636
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.452     -28.374     -28.593       0.727      -1.781      -1.256
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08725      0.24719      6.50650        -0.003826     -0.010601     -0.002504
      0.50810     -3.95205      4.80317         0.055690      0.023876      0.012534
      1.65719     -3.17755      4.75107         0.083249     -0.017936      0.028686
      1.45835     -2.03724      4.79703         0.025119     -0.002539      0.006544
     -1.81007      3.46195      8.68561         0.020390     -0.005693      0.007353
      2.27407     -3.43106      5.62912         0.016776     -0.010651      0.008006
     -5.05770     -1.69955      9.73680        -0.009209     -0.010949     -0.000993
     -4.24232     -3.35225      7.83330        -0.005318     -0.001377     -0.007484
     -3.36809     -0.84400      7.87538        -0.008966     -0.000243      0.002630
     -1.79374      0.15402      9.78730        -0.008118      0.010114     -0.004015
     -1.78262      1.36917      2.46225        -0.009527      0.000719      0.004931
     -1.74883      1.14319      7.34560        -0.007356     -0.002813     -0.009233
     -0.91520      1.81324      4.89917         0.006340      0.001516     -0.002242
     -0.81301      3.51423      6.93513         0.007714     -0.004168      0.000754
     -0.75971     -1.32503      7.79735        -0.007000      0.000955      0.005205
     -0.54163     -1.03035     11.87273        -0.008050      0.003923     -0.006608
     -0.43845     -4.59341      4.77775         0.032767      0.092728     -0.001331
      0.68634     -3.50081      7.69914        -0.011828     -0.000913      0.006905
      0.82751      5.57379      6.66490        -0.005132      0.001256     -0.008639
      0.78555      1.15585      2.90976        -0.003986     -0.005682     -0.001669
      0.90134     -1.83836      9.81144         0.001075      0.005492     -0.000622
      0.87980      1.45118      6.87587        -0.004534     -0.011224      0.005305
      1.46548     -4.94359      9.80579         0.003765     -0.002244     -0.000726
      1.91044     -1.19027      7.46332        -0.004002     -0.006078     -0.002156
      1.76570     -0.38145      4.86300         0.001731     -0.011639     -0.000450
     -2.11391      1.07932     12.20411        -0.012124      0.003523     -0.004978
      2.06807     -1.31153     12.14964        -0.010511     -0.001660      0.003679
     -1.76616      5.90494      7.25154        -0.001127     -0.004889      0.000227
      3.36860      1.17914      3.37943        -0.006337     -0.004115      0.013220
      3.66991      0.90140      6.61387        -0.003165     -0.003998     -0.012160
      4.51688      3.40679      6.95705        -0.012141     -0.000651     -0.008262
     -4.63721     -1.81215      8.16769        -0.013923     -0.005005     -0.002046
     -1.89815     -0.23832      8.19664        -0.015430      0.002963     -0.004106
     -1.89151     -0.29661     11.35728        -0.014572      0.007713     -0.009669
     -0.69057      5.04794      6.40053        -0.006515     -0.007375     -0.004619
     -0.58424      1.93987      6.49117        -0.001287     -0.008223     -0.003209
     -0.55165      1.96860      3.32090        -0.004363     -0.001725     -0.006945
      0.71675     -1.93108      8.20320        -0.011255      0.000562      0.001362
      0.74612     -1.92729     11.41544        -0.014464      0.001761     -0.003841
      0.84994     -5.00568      8.31052        -0.013917     -0.002169      0.006209
      2.03474      0.25408      3.40175        -0.008742     -0.011299      0.000533
      4.90418      1.88059      6.46825        -0.007894     -0.001244     -0.005576
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83509616 eV

  ML energy  without entropy=     -320.83509616  ML energy(sigma->0) =     -320.83509616

      MLFF:  cpu time      0.0101: real time      0.0198
     LOOP+:  cpu time      0.0101: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.83252381 E(eV): -.32083510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1525  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28852   -14.25016   -14.35643     0.36630    -0.89324    -0.63127
  in kB     -28.45314   -28.37676   -28.58838     0.72943    -1.77873    -1.25707
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.453     -28.377     -28.588       0.729      -1.779      -1.257
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08724      0.24715      6.50649        -0.003795     -0.010571     -0.002445
      0.50859     -3.95184      4.80328         0.055606      0.023822      0.012522
      1.65793     -3.17771      4.75132         0.082973     -0.017730      0.028670
      1.45924     -2.03733      4.79726         0.025006     -0.002500      0.006528
     -1.80935      3.46175      8.68586         0.020346     -0.005631      0.007359
      2.27466     -3.43144      5.62940         0.016710     -0.010546      0.008014
     -5.05776     -1.69962      9.73680        -0.009201     -0.010953     -0.000997
     -4.24235     -3.35226      7.83325        -0.005272     -0.001389     -0.007467
     -3.36815     -0.84400      7.87540        -0.008949     -0.000253      0.002628
     -1.79379      0.15409      9.78727        -0.008086      0.010094     -0.004014
     -1.78269      1.36917      2.46228        -0.009476      0.000727      0.004880
     -1.74888      1.14318      7.34554        -0.007364     -0.002798     -0.009209
     -0.91515      1.81325      4.89915         0.006278      0.001520     -0.002237
     -0.81296      3.51421      6.93513         0.007722     -0.004161      0.000761
     -0.75976     -1.32502      7.79738        -0.006991      0.000961      0.005175
     -0.54169     -1.03032     11.87269        -0.008041      0.003912     -0.006586
     -0.43824     -4.59280      4.77774         0.032913      0.092336     -0.001339
      0.68626     -3.50081      7.69919        -0.011807     -0.000904      0.006886
      0.82748      5.57379      6.66484        -0.005137      0.001293     -0.008632
      0.78553      1.15581      2.90974        -0.003992     -0.005712     -0.001635
      0.90135     -1.83833      9.81143         0.001047      0.005490     -0.000619
      0.87977      1.45111      6.87590        -0.004552     -0.011228      0.005273
      1.46551     -4.94361      9.80579         0.003686     -0.002263     -0.000730
      1.91041     -1.19031      7.46331        -0.004000     -0.006084     -0.002157
      1.76571     -0.38152      4.86300         0.001798     -0.011567     -0.000436
     -2.11399      1.07934     12.20408        -0.012051      0.003533     -0.004968
      2.06800     -1.31154     12.14967        -0.010482     -0.001677      0.003664
     -1.76616      5.90491      7.25154        -0.001147     -0.004914      0.000228
      3.36856      1.17912      3.37952        -0.006311     -0.004117      0.013061
      3.66989      0.90137      6.61379        -0.003151     -0.003992     -0.012026
      4.51680      3.40679      6.95700        -0.012116     -0.000648     -0.008242
     -4.63727     -1.81217      8.16768        -0.013884     -0.005032     -0.002048
     -1.89821     -0.23830      8.19662        -0.015409      0.002964     -0.004105
     -1.89157     -0.29658     11.35724        -0.014531      0.007721     -0.009661
     -0.69059      5.04792      6.40051        -0.006504     -0.007376     -0.004620
     -0.58424      1.93984      6.49116        -0.001323     -0.008209     -0.003199
     -0.55166      1.96859      3.32088        -0.004350     -0.001740     -0.006915
      0.71671     -1.93108      8.20320        -0.011259      0.000567      0.001364
      0.74606     -1.92729     11.41543        -0.014449      0.001758     -0.003826
      0.84989     -5.00569      8.31054        -0.013882     -0.002165      0.006139
      2.03471      0.25404      3.40175        -0.008683     -0.011293      0.000502
      4.90415      1.88058      6.46823        -0.007889     -0.001242     -0.005541
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83534990 eV

  ML energy  without entropy=     -320.83534990  ML energy(sigma->0) =     -320.83534990

      MLFF:  cpu time      0.0109: real time      0.0131
     LOOP+:  cpu time      0.0109: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.83441011 E(eV): -.32083535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1526  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28911   -14.25121   -14.35398     0.36747    -0.89220    -0.63160
  in kB     -28.45431   -28.37884   -28.58350     0.73175    -1.77667    -1.25772
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.454     -28.379     -28.583       0.732      -1.777      -1.258
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08722      0.24710      6.50648        -0.003764     -0.010542     -0.002387
      0.50908     -3.95163      4.80339         0.055522      0.023767      0.012509
      1.65866     -3.17787      4.75157         0.082697     -0.017527      0.028653
      1.46013     -2.03742      4.79749         0.024893     -0.002463      0.006512
     -1.80863      3.46155      8.68612         0.020301     -0.005570      0.007366
      2.27526     -3.43182      5.62968         0.016645     -0.010441      0.008022
     -5.05782     -1.69969      9.73679        -0.009193     -0.010957     -0.001002
     -4.24239     -3.35227      7.83320        -0.005226     -0.001402     -0.007450
     -3.36821     -0.84400      7.87542        -0.008932     -0.000263      0.002625
     -1.79385      0.15415      9.78725        -0.008054      0.010074     -0.004013
     -1.78275      1.36918      2.46231        -0.009426      0.000736      0.004831
     -1.74893      1.14316      7.34548        -0.007373     -0.002783     -0.009185
     -0.91511      1.81326      4.89914         0.006216      0.001524     -0.002232
     -0.81291      3.51418      6.93514         0.007729     -0.004154      0.000768
     -0.75980     -1.32501      7.79742        -0.006983      0.000968      0.005145
     -0.54174     -1.03029     11.87264        -0.008031      0.003900     -0.006564
     -0.43802     -4.59218      4.77773         0.033058      0.091945     -0.001347
      0.68618     -3.50082      7.69923        -0.011785     -0.000894      0.006867
      0.82744      5.57380      6.66478        -0.005143      0.001329     -0.008626
      0.78550      1.15577      2.90973        -0.003998     -0.005741     -0.001601
      0.90135     -1.83829      9.81143         0.001019      0.005488     -0.000616
      0.87974      1.45104      6.87594        -0.004569     -0.011232      0.005242
      1.46554     -4.94362      9.80578         0.003607     -0.002282     -0.000734
      1.91039     -1.19035      7.46329        -0.003998     -0.006091     -0.002158
      1.76573     -0.38160      4.86300         0.001873     -0.011505     -0.000416
     -2.11407      1.07936     12.20405        -0.011979      0.003543     -0.004958
      2.06794     -1.31155     12.14969        -0.010454     -0.001694      0.003649
     -1.76617      5.90488      7.25154        -0.001167     -0.004939      0.000229
      3.36851      1.17909      3.37960        -0.006284     -0.004118      0.012902
      3.66987      0.90135      6.61371        -0.003137     -0.003985     -0.011893
      4.51672      3.40678      6.95694        -0.012092     -0.000645     -0.008223
     -4.63732     -1.81218      8.16767        -0.013845     -0.005058     -0.002050
     -1.89827     -0.23829      8.19661        -0.015388      0.002964     -0.004103
     -1.89162     -0.29655     11.35721        -0.014490      0.007729     -0.009654
     -0.69062      5.04789      6.40050        -0.006493     -0.007376     -0.004621
     -0.58425      1.93980      6.49114        -0.001359     -0.008195     -0.003190
     -0.55168      1.96858      3.32085        -0.004337     -0.001755     -0.006884
      0.71667     -1.93108      8.20321        -0.011262      0.000571      0.001367
      0.74601     -1.92728     11.41541        -0.014440      0.001763     -0.003816
      0.84984     -5.00570      8.31056        -0.013847     -0.002162      0.006070
      2.03467      0.25399      3.40175        -0.008626     -0.011286      0.000471
      4.90412      1.88058      6.46820        -0.007884     -0.001240     -0.005506
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83560273 eV

  ML energy  without entropy=     -320.83560273  ML energy(sigma->0) =     -320.83560273

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.83629506 E(eV): -.32083560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1527  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28973   -14.25229   -14.35155     0.36868    -0.89114    -0.63195
  in kB     -28.45555   -28.38099   -28.57866     0.73417    -1.77456    -1.25842
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.455     -28.381     -28.579       0.734      -1.775      -1.258
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08721      0.24706      6.50647        -0.003733     -0.010512     -0.002329
      0.50957     -3.95142      4.80350         0.055438      0.023712      0.012496
      1.65940     -3.17803      4.75182         0.082423     -0.017325      0.028635
      1.46101     -2.03751      4.79772         0.024781     -0.002425      0.006496
     -1.80791      3.46135      8.68638         0.020257     -0.005509      0.007372
      2.27585     -3.43220      5.62996         0.016580     -0.010337      0.008029
     -5.05788     -1.69976      9.73678        -0.009184     -0.010961     -0.001006
     -4.24242     -3.35228      7.83315        -0.005180     -0.001414     -0.007432
     -3.36827     -0.84400      7.87543        -0.008915     -0.000273      0.002623
     -1.79390      0.15422      9.78722        -0.008022      0.010053     -0.004011
     -1.78281      1.36918      2.46234        -0.009376      0.000744      0.004781
     -1.74898      1.14314      7.34541        -0.007382     -0.002768     -0.009160
     -0.91507      1.81327      4.89912         0.006155      0.001527     -0.002227
     -0.81286      3.51415      6.93514         0.007736     -0.004147      0.000775
     -0.75985     -1.32501      7.79745        -0.006974      0.000974      0.005116
     -0.54179     -1.03027     11.87260        -0.008022      0.003889     -0.006542
     -0.43780     -4.59157      4.77772         0.033201      0.091554     -0.001355
      0.68610     -3.50082      7.69928        -0.011764     -0.000885      0.006849
      0.82741      5.57381      6.66473        -0.005148      0.001365     -0.008619
      0.78547      1.15573      2.90972        -0.004004     -0.005770     -0.001568
      0.90136     -1.83826      9.81143         0.000990      0.005486     -0.000613
      0.87971      1.45096      6.87597        -0.004586     -0.011235      0.005211
      1.46556     -4.94364      9.80578         0.003529     -0.002301     -0.000738
      1.91036     -1.19039      7.46328        -0.003996     -0.006097     -0.002158
      1.76574     -0.38168      4.86299         0.001938     -0.011433     -0.000403
     -2.11415      1.07939     12.20401        -0.011906      0.003553     -0.004948
      2.06787     -1.31157     12.14972        -0.010425     -0.001712      0.003634
     -1.76618      5.90484      7.25154        -0.001188     -0.004964      0.000230
      3.36847      1.17906      3.37969        -0.006259     -0.004119      0.012744
      3.66985      0.90132      6.61363        -0.003123     -0.003978     -0.011761
      4.51664      3.40678      6.95689        -0.012067     -0.000642     -0.008204
     -4.63737     -1.81220      8.16766        -0.013806     -0.005083     -0.002052
     -1.89832     -0.23828      8.19659        -0.015368      0.002965     -0.004101
     -1.89168     -0.29652     11.35717        -0.014449      0.007736     -0.009646
     -0.69064      5.04786      6.40048        -0.006482     -0.007376     -0.004622
     -0.58425      1.93977      6.49113        -0.001395     -0.008181     -0.003181
     -0.55170      1.96858      3.32083        -0.004324     -0.001770     -0.006854
      0.71662     -1.93107      8.20321        -0.011266      0.000575      0.001370
      0.74595     -1.92727     11.41540        -0.014424      0.001760     -0.003801
      0.84978     -5.00571      8.31059        -0.013812     -0.002158      0.006002
      2.03464      0.25395      3.40175        -0.008568     -0.011280      0.000440
      4.90409      1.88057      6.46818        -0.007879     -0.001239     -0.005470
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83585467 eV

  ML energy  without entropy=     -320.83585467  ML energy(sigma->0) =     -320.83585467

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.83817866 E(eV): -.32083585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1528  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29035   -14.25335   -14.34912     0.36990    -0.89009    -0.63230
  in kB     -28.45677   -28.38311   -28.57381     0.73659    -1.77246    -1.25912
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.457     -28.383     -28.574       0.737      -1.772      -1.259
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08719      0.24702      6.50646        -0.003703     -0.010483     -0.002271
      0.51007     -3.95121      4.80361         0.055354      0.023656      0.012483
      1.66013     -3.17819      4.75208         0.082149     -0.017124      0.028617
      1.46190     -2.03760      4.79795         0.024669     -0.002388      0.006479
     -1.80719      3.46115      8.68664         0.020213     -0.005449      0.007378
      2.27644     -3.43257      5.63025         0.016515     -0.010233      0.008037
     -5.05794     -1.69984      9.73678        -0.009176     -0.010964     -0.001010
     -4.24246     -3.35228      7.83310        -0.005135     -0.001426     -0.007415
     -3.36833     -0.84400      7.87545        -0.008898     -0.000283      0.002620
     -1.79395      0.15429      9.78719        -0.007989      0.010032     -0.004010
     -1.78287      1.36919      2.46238        -0.009327      0.000752      0.004732
     -1.74903      1.14312      7.34535        -0.007391     -0.002753     -0.009136
     -0.91503      1.81328      4.89911         0.006094      0.001531     -0.002222
     -0.81281      3.51412      6.93515         0.007743     -0.004140      0.000782
     -0.75990     -1.32500      7.79749        -0.006966      0.000980      0.005086
     -0.54185     -1.03024     11.87255        -0.008012      0.003878     -0.006520
     -0.43758     -4.59096      4.77771         0.033344      0.091164     -0.001362
      0.68602     -3.50083      7.69933        -0.011743     -0.000875      0.006830
      0.82738      5.57382      6.66467        -0.005154      0.001401     -0.008612
      0.78545      1.15570      2.90971        -0.004009     -0.005798     -0.001536
      0.90137     -1.83822      9.81142         0.000962      0.005484     -0.000610
      0.87968      1.45089      6.87601        -0.004604     -0.011239      0.005181
      1.46559     -4.94365      9.80577         0.003451     -0.002320     -0.000742
      1.91033     -1.19043      7.46326        -0.003994     -0.006103     -0.002159
      1.76575     -0.38176      4.86299         0.002002     -0.011362     -0.000391
     -2.11423      1.07941     12.20398        -0.011834      0.003563     -0.004938
      2.06780     -1.31158     12.14974        -0.010396     -0.001729      0.003620
     -1.76619      5.90481      7.25154        -0.001208     -0.004988      0.000231
      3.36843      1.17904      3.37978        -0.006233     -0.004120      0.012586
      3.66983      0.90129      6.61355        -0.003110     -0.003971     -0.011629
      4.51656      3.40677      6.95683        -0.012043     -0.000639     -0.008184
     -4.63742     -1.81222      8.16766        -0.013767     -0.005109     -0.002053
     -1.89838     -0.23827      8.19658        -0.015347      0.002965     -0.004099
     -1.89173     -0.29649     11.35714        -0.014408      0.007744     -0.009638
     -0.69067      5.04783      6.40046        -0.006472     -0.007376     -0.004622
     -0.58426      1.93974      6.49112        -0.001431     -0.008166     -0.003172
     -0.55171      1.96857      3.32080        -0.004311     -0.001784     -0.006824
      0.71658     -1.93107      8.20322        -0.011269      0.000579      0.001372
      0.74590     -1.92727     11.41538        -0.014406      0.001756     -0.003786
      0.84973     -5.00571      8.31061        -0.013776     -0.002154      0.005933
      2.03461      0.25391      3.40175        -0.008512     -0.011273      0.000409
      4.90406      1.88057      6.46816        -0.007875     -0.001237     -0.005435
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83610571 eV

  ML energy  without entropy=     -320.83610571  ML energy(sigma->0) =     -320.83610571

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.84006092 E(eV): -.32083611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1529  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29095   -14.25441   -14.34669     0.37112    -0.88904    -0.63265
  in kB     -28.45798   -28.38521   -28.56897     0.73902    -1.77036    -1.25982
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.458     -28.385     -28.569       0.739      -1.770      -1.260
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08718      0.24698      6.50645        -0.003674     -0.010453     -0.002214
      0.51056     -3.95100      4.80372         0.055270      0.023601      0.012470
      1.66086     -3.17834      4.75233         0.081877     -0.016925      0.028598
      1.46278     -2.03769      4.79818         0.024558     -0.002351      0.006463
     -1.80647      3.46095      8.68690         0.020169     -0.005390      0.007384
      2.27703     -3.43294      5.63053         0.016450     -0.010130      0.008044
     -5.05800     -1.69991      9.73677        -0.009167     -0.010968     -0.001015
     -4.24249     -3.35229      7.83305        -0.005089     -0.001438     -0.007397
     -3.36839     -0.84400      7.87547        -0.008881     -0.000292      0.002618
     -1.79401      0.15436      9.78717        -0.007957      0.010012     -0.004008
     -1.78294      1.36919      2.46241        -0.009277      0.000760      0.004683
     -1.74907      1.14310      7.34529        -0.007399     -0.002738     -0.009112
     -0.91499      1.81329      4.89909         0.006033      0.001535     -0.002216
     -0.81275      3.51410      6.93515         0.007750     -0.004132      0.000789
     -0.75994     -1.32499      7.79752        -0.006957      0.000986      0.005057
     -0.54190     -1.03022     11.87251        -0.008003      0.003866     -0.006497
     -0.43736     -4.59035      4.77771         0.033484      0.090774     -0.001370
      0.68594     -3.50084      7.69937        -0.011721     -0.000866      0.006811
      0.82734      5.57383      6.66461        -0.005159      0.001437     -0.008604
      0.78542      1.15566      2.90970        -0.004015     -0.005826     -0.001504
      0.90138     -1.83818      9.81142         0.000934      0.005482     -0.000607
      0.87965      1.45081      6.87604        -0.004621     -0.011242      0.005151
      1.46561     -4.94367      9.80577         0.003374     -0.002339     -0.000746
      1.91031     -1.19047      7.46325        -0.003992     -0.006109     -0.002160
      1.76576     -0.38183      4.86299         0.002066     -0.011291     -0.000379
     -2.11431      1.07944     12.20395        -0.011762      0.003573     -0.004927
      2.06773     -1.31159     12.14976        -0.010368     -0.001746      0.003605
     -1.76619      5.90478      7.25154        -0.001228     -0.005012      0.000232
      3.36839      1.17901      3.37986        -0.006207     -0.004122      0.012430
      3.66981      0.90127      6.61347        -0.003096     -0.003964     -0.011498
      4.51648      3.40677      6.95678        -0.012018     -0.000636     -0.008165
     -4.63748     -1.81224      8.16765        -0.013728     -0.005134     -0.002055
     -1.89844     -0.23826      8.19656        -0.015325      0.002966     -0.004096
     -1.89179     -0.29646     11.35710        -0.014367      0.007751     -0.009630
     -0.69069      5.04781      6.40044        -0.006461     -0.007376     -0.004622
     -0.58426      1.93971      6.49111        -0.001467     -0.008152     -0.003163
     -0.55173      1.96856      3.32077        -0.004298     -0.001798     -0.006795
      0.71654     -1.93107      8.20322        -0.011273      0.000584      0.001374
      0.74584     -1.92726     11.41537        -0.014389      0.001752     -0.003771
      0.84968     -5.00572      8.31063        -0.013741     -0.002150      0.005865
      2.03457      0.25387      3.40176        -0.008455     -0.011266      0.000378
      4.90403      1.88056      6.46814        -0.007870     -0.001235     -0.005400
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83635585 eV

  ML energy  without entropy=     -320.83635585  ML energy(sigma->0) =     -320.83635585

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.84194185 E(eV): -.32083636E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1530  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29155   -14.25545   -14.34426     0.37235    -0.88799    -0.63301
  in kB     -28.45917   -28.38729   -28.56413     0.74146    -1.76827    -1.26052
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.459     -28.387     -28.564       0.741      -1.768      -1.260
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08716      0.24694      6.50644        -0.003645     -0.010424     -0.002157
      0.51105     -3.95079      4.80383         0.055186      0.023545      0.012456
      1.66160     -3.17849      4.75259         0.081606     -0.016727      0.028579
      1.46366     -2.03777      4.79841         0.024448     -0.002314      0.006446
     -1.80575      3.46075      8.68717         0.020125     -0.005331      0.007389
      2.27762     -3.43331      5.63082         0.016385     -0.010027      0.008051
     -5.05807     -1.69998      9.73676        -0.009158     -0.010971     -0.001019
     -4.24253     -3.35230      7.83300        -0.005044     -0.001450     -0.007380
     -3.36845     -0.84401      7.87549        -0.008864     -0.000301      0.002616
     -1.79406      0.15442      9.78714        -0.007924      0.009991     -0.004007
     -1.78300      1.36920      2.46244        -0.009228      0.000769      0.004635
     -1.74912      1.14308      7.34523        -0.007408     -0.002722     -0.009087
     -0.91494      1.81330      4.89908         0.005972      0.001539     -0.002211
     -0.81270      3.51407      6.93516         0.007757     -0.004125      0.000796
     -0.75999     -1.32499      7.79755        -0.006949      0.000993      0.005027
     -0.54195     -1.03019     11.87247        -0.007993      0.003854     -0.006475
     -0.43714     -4.58973      4.77770         0.033624      0.090386     -0.001377
      0.68587     -3.50084      7.69942        -0.011700     -0.000857      0.006792
      0.82731      5.57384      6.66456        -0.005164      0.001473     -0.008597
      0.78539      1.15562      2.90969        -0.004020     -0.005853     -0.001472
      0.90138     -1.83815      9.81141         0.000905      0.005479     -0.000605
      0.87962      1.45074      6.87608        -0.004637     -0.011244      0.005121
      1.46563     -4.94368      9.80576         0.003296     -0.002358     -0.000750
      1.91028     -1.19051      7.46324        -0.003990     -0.006115     -0.002161
      1.76577     -0.38191      4.86299         0.002129     -0.011219     -0.000367
     -2.11439      1.07946     12.20391        -0.011690      0.003582     -0.004917
      2.06766     -1.31160     12.14979        -0.010339     -0.001763      0.003590
     -1.76620      5.90475      7.25154        -0.001249     -0.005036      0.000233
      3.36835      1.17898      3.37995        -0.006181     -0.004123      0.012274
      3.66979      0.90124      6.61339        -0.003083     -0.003957     -0.011367
      4.51640      3.40677      6.95672        -0.011994     -0.000632     -0.008145
     -4.63753     -1.81226      8.16764        -0.013689     -0.005158     -0.002056
     -1.89850     -0.23825      8.19654        -0.015304      0.002967     -0.004094
     -1.89184     -0.29643     11.35706        -0.014326      0.007758     -0.009621
     -0.69072      5.04778      6.40043        -0.006450     -0.007375     -0.004622
     -0.58427      1.93968      6.49110        -0.001502     -0.008137     -0.003153
     -0.55175      1.96856      3.32075        -0.004285     -0.001812     -0.006765
      0.71649     -1.93107      8.20323        -0.011276      0.000588      0.001376
      0.74579     -1.92725     11.41536        -0.014371      0.001748     -0.003756
      0.84963     -5.00573      8.31065        -0.013706     -0.002146      0.005797
      2.03454      0.25382      3.40176        -0.008399     -0.011258      0.000347
      4.90400      1.88056      6.46812        -0.007866     -0.001234     -0.005365
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83660511 eV

  ML energy  without entropy=     -320.83660511  ML energy(sigma->0) =     -320.83660511

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.84382145 E(eV): -.32083661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1531  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29214   -14.25648   -14.34182     0.37357    -0.88694    -0.63336
  in kB     -28.46035   -28.38934   -28.55928     0.74391    -1.76619    -1.26122
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.460     -28.389     -28.559       0.744      -1.766      -1.261
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08715      0.24690      6.50643        -0.003617     -0.010394     -0.002100
      0.51154     -3.95057      4.80394         0.055101      0.023488      0.012442
      1.66233     -3.17865      4.75284         0.081336     -0.016531      0.028559
      1.46454     -2.03786      4.79865         0.024338     -0.002277      0.006429
     -1.80503      3.46056      8.68743         0.020081     -0.005273      0.007395
      2.27821     -3.43367      5.63110         0.016321     -0.009925      0.008058
     -5.05813     -1.70005      9.73676        -0.009149     -0.010974     -0.001023
     -4.24256     -3.35231      7.83295        -0.004998     -0.001461     -0.007362
     -3.36851     -0.84401      7.87550        -0.008847     -0.000311      0.002614
     -1.79411      0.15449      9.78711        -0.007891      0.009970     -0.004005
     -1.78306      1.36920      2.46247        -0.009179      0.000777      0.004586
     -1.74917      1.14306      7.34517        -0.007416     -0.002707     -0.009062
     -0.91490      1.81331      4.89906         0.005912      0.001543     -0.002206
     -0.81265      3.51404      6.93516         0.007763     -0.004117      0.000803
     -0.76004     -1.32498      7.79759        -0.006940      0.000999      0.004997
     -0.54201     -1.03017     11.87242        -0.007983      0.003843     -0.006453
     -0.43692     -4.58912      4.77769         0.033762      0.089998     -0.001385
      0.68579     -3.50085      7.69946        -0.011678     -0.000848      0.006773
      0.82727      5.57385      6.66450        -0.005170      0.001508     -0.008589
      0.78537      1.15558      2.90968        -0.004026     -0.005879     -0.001441
      0.90139     -1.83811      9.81141         0.000877      0.005477     -0.000602
      0.87959      1.45066      6.87611        -0.004654     -0.011247      0.005091
      1.46566     -4.94370      9.80576         0.003219     -0.002376     -0.000754
      1.91025     -1.19055      7.46322        -0.003988     -0.006121     -0.002162
      1.76579     -0.38198      4.86298         0.002191     -0.011148     -0.000355
     -2.11447      1.07948     12.20388        -0.011618      0.003592     -0.004906
      2.06759     -1.31161     12.14981        -0.010310     -0.001779      0.003575
     -1.76621      5.90471      7.25155        -0.001269     -0.005060      0.000234
      3.36831      1.17895      3.38003        -0.006155     -0.004124      0.012119
      3.66976      0.90121      6.61331        -0.003071     -0.003950     -0.011237
      4.51632      3.40676      6.95667        -0.011969     -0.000629     -0.008125
     -4.63758     -1.81228      8.16763        -0.013649     -0.005183     -0.002057
     -1.89856     -0.23824      8.19653        -0.015282      0.002967     -0.004091
     -1.89190     -0.29640     11.35703        -0.014284      0.007765     -0.009612
     -0.69074      5.04775      6.40041        -0.006440     -0.007374     -0.004622
     -0.58427      1.93965      6.49108        -0.001538     -0.008122     -0.003144
     -0.55176      1.96855      3.32072        -0.004272     -0.001826     -0.006735
      0.71645     -1.93107      8.20323        -0.011279      0.000592      0.001378
      0.74573     -1.92725     11.41534        -0.014353      0.001744     -0.003741
      0.84957     -5.00574      8.31068        -0.013671     -0.002143      0.005730
      2.03451      0.25378      3.40176        -0.008344     -0.011250      0.000316
      4.90397      1.88055      6.46810        -0.007862     -0.001232     -0.005330
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83685349 eV

  ML energy  without entropy=     -320.83685349  ML energy(sigma->0) =     -320.83685349

      MLFF:  cpu time      0.0099: real time      0.0144
     LOOP+:  cpu time      0.0099: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.84569974 E(eV): -.32083685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1532  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29273   -14.25750   -14.33939     0.37480    -0.88590    -0.63371
  in kB     -28.46152   -28.39136   -28.55444     0.74636    -1.76412    -1.26192
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.461     -28.391     -28.554       0.746      -1.764      -1.262
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08713      0.24685      6.50642        -0.003589     -0.010364     -0.002044
      0.51204     -3.95036      4.80406         0.055017      0.023432      0.012428
      1.66306     -3.17880      4.75310         0.081067     -0.016336      0.028538
      1.46542     -2.03794      4.79888         0.024228     -0.002241      0.006412
     -1.80431      3.46037      8.68769         0.020038     -0.005215      0.007400
      2.27880     -3.43403      5.63139         0.016257     -0.009823      0.008065
     -5.05819     -1.70013      9.73675        -0.009140     -0.010977     -0.001026
     -4.24260     -3.35232      7.83291        -0.004953     -0.001472     -0.007344
     -3.36856     -0.84401      7.87552        -0.008829     -0.000319      0.002612
     -1.79417      0.15456      9.78709        -0.007858      0.009949     -0.004003
     -1.78312      1.36921      2.46250        -0.009130      0.000785      0.004538
     -1.74922      1.14305      7.34511        -0.007424     -0.002691     -0.009038
     -0.91486      1.81332      4.89905         0.005853      0.001546     -0.002201
     -0.81260      3.51401      6.93517         0.007769     -0.004110      0.000811
     -0.76008     -1.32497      7.79762        -0.006931      0.001005      0.004967
     -0.54206     -1.03014     11.87238        -0.007973      0.003831     -0.006430
     -0.43670     -4.58852      4.77768         0.033899      0.089611     -0.001392
      0.68571     -3.50085      7.69951        -0.011656     -0.000839      0.006754
      0.82724      5.57386      6.66444        -0.005175      0.001544     -0.008582
      0.78534      1.15554      2.90967        -0.004031     -0.005905     -0.001410
      0.90139     -1.83807      9.81141         0.000849      0.005475     -0.000599
      0.87956      1.45059      6.87615        -0.004671     -0.011249      0.005062
      1.46568     -4.94371      9.80575         0.003142     -0.002395     -0.000757
      1.91023     -1.19059      7.46321        -0.003986     -0.006126     -0.002163
      1.76580     -0.38206      4.86298         0.002252     -0.011077     -0.000343
     -2.11454      1.07951     12.20385        -0.011546      0.003602     -0.004896
      2.06752     -1.31162     12.14984        -0.010281     -0.001796      0.003560
     -1.76622      5.90468      7.25155        -0.001289     -0.005083      0.000235
      3.36826      1.17893      3.38012        -0.006130     -0.004126      0.011964
      3.66974      0.90119      6.61324        -0.003058     -0.003943     -0.011107
      4.51624      3.40676      6.95661        -0.011944     -0.000626     -0.008106
     -4.63763     -1.81230      8.16763        -0.013610     -0.005207     -0.002058
     -1.89862     -0.23823      8.19651        -0.015261      0.002968     -0.004089
     -1.89195     -0.29637     11.35699        -0.014243      0.007772     -0.009603
     -0.69077      5.04772      6.40039        -0.006429     -0.007373     -0.004621
     -0.58428      1.93962      6.49107        -0.001573     -0.008107     -0.003135
     -0.55178      1.96854      3.32070        -0.004260     -0.001840     -0.006706
      0.71641     -1.93106      8.20324        -0.011282      0.000596      0.001379
      0.74568     -1.92724     11.41533        -0.014335      0.001740     -0.003726
      0.84952     -5.00575      8.31070        -0.013635     -0.002139      0.005662
      2.03448      0.25374      3.40176        -0.008289     -0.011242      0.000285
      4.90394      1.88055      6.46808        -0.007857     -0.001231     -0.005295
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83710099 eV

  ML energy  without entropy=     -320.83710099  ML energy(sigma->0) =     -320.83710099

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.84757671 E(eV): -.32083710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1533  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29330   -14.25850   -14.33696     0.37604    -0.88487    -0.63406
  in kB     -28.46266   -28.39336   -28.54960     0.74882    -1.76206    -1.26261
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.462     -28.393     -28.550       0.749      -1.762      -1.263
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08712      0.24681      6.50641        -0.003561     -0.010335     -0.001989
      0.51253     -3.95015      4.80417         0.054933      0.023375      0.012413
      1.66379     -3.17895      4.75335         0.080798     -0.016143      0.028517
      1.46630     -2.03802      4.79911         0.024119     -0.002205      0.006394
     -1.80359      3.46018      8.68796         0.019995     -0.005158      0.007406
      2.27939     -3.43439      5.63168         0.016193     -0.009722      0.008072
     -5.05825     -1.70020      9.73674        -0.009131     -0.010979     -0.001030
     -4.24263     -3.35233      7.83286        -0.004908     -0.001484     -0.007326
     -3.36862     -0.84401      7.87554        -0.008812     -0.000328      0.002610
     -1.79422      0.15462      9.78706        -0.007825      0.009928     -0.004001
     -1.78319      1.36921      2.46254        -0.009082      0.000793      0.004490
     -1.74927      1.14303      7.34505        -0.007432     -0.002676     -0.009013
     -0.91482      1.81333      4.89903         0.005793      0.001550     -0.002196
     -0.81255      3.51399      6.93517         0.007775     -0.004102      0.000818
     -0.76013     -1.32497      7.79766        -0.006923      0.001012      0.004938
     -0.54212     -1.03011     11.87234        -0.007963      0.003819     -0.006408
     -0.43647     -4.58791      4.77767         0.034034      0.089224     -0.001399
      0.68563     -3.50086      7.69955        -0.011634     -0.000830      0.006736
      0.82720      5.57387      6.66438        -0.005180      0.001579     -0.008574
      0.78531      1.15550      2.90966        -0.004036     -0.005931     -0.001379
      0.90140     -1.83804      9.81140         0.000821      0.005472     -0.000596
      0.87953      1.45051      6.87618        -0.004688     -0.011251      0.005033
      1.46570     -4.94373      9.80575         0.003066     -0.002414     -0.000761
      1.91020     -1.19063      7.46319        -0.003984     -0.006131     -0.002165
      1.76582     -0.38214      4.86298         0.002312     -0.011007     -0.000331
     -2.11462      1.07953     12.20382        -0.011474      0.003611     -0.004885
      2.06745     -1.31163     12.14986        -0.010252     -0.001813      0.003545
     -1.76623      5.90464      7.25155        -0.001310     -0.005106      0.000236
      3.36822      1.17890      3.38020        -0.006104     -0.004127      0.011810
      3.66972      0.90116      6.61316        -0.003046     -0.003935     -0.010978
      4.51615      3.40675      6.95656        -0.011919     -0.000624     -0.008086
     -4.63769     -1.81232      8.16762        -0.013571     -0.005231     -0.002059
     -1.89867     -0.23821      8.19650        -0.015239      0.002969     -0.004086
     -1.89201     -0.29634     11.35695        -0.014201      0.007779     -0.009593
     -0.69079      5.04769      6.40037        -0.006419     -0.007371     -0.004620
     -0.58429      1.93959      6.49106        -0.001608     -0.008092     -0.003125
     -0.55180      1.96854      3.32067        -0.004247     -0.001853     -0.006676
      0.71637     -1.93106      8.20324        -0.011285      0.000600      0.001381
      0.74562     -1.92723     11.41531        -0.014317      0.001736     -0.003711
      0.84947     -5.00576      8.31072        -0.013600     -0.002136      0.005596
      2.03444      0.25369      3.40176        -0.008235     -0.011233      0.000253
      4.90391      1.88054      6.46806        -0.007853     -0.001230     -0.005260
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83734761 eV

  ML energy  without entropy=     -320.83734761  ML energy(sigma->0) =     -320.83734761

      MLFF:  cpu time      0.0099: real time      0.0233
     LOOP+:  cpu time      0.0099: real time      0.0233

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.84945238 E(eV): -.32083735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1534  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29387   -14.25949   -14.33453     0.37728    -0.88383    -0.63440
  in kB     -28.46380   -28.39534   -28.54476     0.75128    -1.76000    -1.26331
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.464     -28.395     -28.545       0.751      -1.760      -1.263
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08711      0.24677      6.50641        -0.003534     -0.010305     -0.001934
      0.51303     -3.94994      4.80428         0.054848      0.023317      0.012398
      1.66452     -3.17910      4.75361         0.080531     -0.015951      0.028495
      1.46718     -2.03811      4.79934         0.024011     -0.002170      0.006377
     -1.80286      3.45999      8.68822         0.019951     -0.005102      0.007411
      2.27997     -3.43475      5.63197         0.016129     -0.009622      0.008078
     -5.05831     -1.70028      9.73674        -0.009121     -0.010982     -0.001034
     -4.24266     -3.35234      7.83281        -0.004863     -0.001495     -0.007308
     -3.36868     -0.84401      7.87556        -0.008795     -0.000337      0.002608
     -1.79427      0.15469      9.78703        -0.007792      0.009907     -0.003999
     -1.78325      1.36922      2.46257        -0.009034      0.000801      0.004443
     -1.74932      1.14301      7.34499        -0.007440     -0.002660     -0.008988
     -0.91478      1.81335      4.89902         0.005734      0.001554     -0.002190
     -0.81249      3.51396      6.93518         0.007781     -0.004094      0.000825
     -0.76018     -1.32496      7.79769        -0.006914      0.001018      0.004908
     -0.54217     -1.03009     11.87229        -0.007952      0.003807     -0.006385
     -0.43624     -4.58730      4.77766         0.034168      0.088839     -0.001407
      0.68555     -3.50086      7.69960        -0.011612     -0.000821      0.006717
      0.82717      5.57388      6.66432        -0.005185      0.001614     -0.008565
      0.78529      1.15546      2.90965        -0.004041     -0.005956     -0.001350
      0.90141     -1.83800      9.81140         0.000793      0.005470     -0.000594
      0.87950      1.45044      6.87621        -0.004704     -0.011252      0.005004
      1.46572     -4.94375      9.80574         0.002989     -0.002432     -0.000764
      1.91017     -1.19067      7.46318        -0.003982     -0.006136     -0.002166
      1.76583     -0.38221      4.86298         0.002371     -0.010936     -0.000319
     -2.11470      1.07955     12.20378        -0.011403      0.003621     -0.004874
      2.06738     -1.31165     12.14988        -0.010223     -0.001829      0.003530
     -1.76624      5.90461      7.25155        -0.001330     -0.005129      0.000237
      3.36818      1.17887      3.38028        -0.006078     -0.004128      0.011657
      3.66970      0.90113      6.61309        -0.003034     -0.003928     -0.010850
      4.51607      3.40675      6.95650        -0.011894     -0.000621     -0.008066
     -4.63774     -1.81234      8.16761        -0.013532     -0.005254     -0.002060
     -1.89873     -0.23820      8.19648        -0.015217      0.002969     -0.004083
     -1.89206     -0.29631     11.35691        -0.014159      0.007785     -0.009584
     -0.69082      5.04767      6.40036        -0.006408     -0.007370     -0.004619
     -0.58429      1.93956      6.49105        -0.001643     -0.008077     -0.003116
     -0.55181      1.96853      3.32064        -0.004234     -0.001866     -0.006647
      0.71632     -1.93106      8.20325        -0.011288      0.000604      0.001382
      0.74557     -1.92723     11.41530        -0.014299      0.001732     -0.003696
      0.84942     -5.00576      8.31074        -0.013565     -0.002132      0.005529
      2.03441      0.25365      3.40176        -0.008181     -0.011224      0.000221
      4.90388      1.88054      6.46804        -0.007849     -0.001229     -0.005225
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83759336 eV

  ML energy  without entropy=     -320.83759336  ML energy(sigma->0) =     -320.83759336

      MLFF:  cpu time      0.0099: real time      0.0203
     LOOP+:  cpu time      0.0099: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.85132675 E(eV): -.32083759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1535  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29443   -14.26047   -14.33210     0.37852    -0.88280    -0.63475
  in kB     -28.46491   -28.39729   -28.53992     0.75375    -1.75795    -1.26400
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.465     -28.397     -28.540       0.754      -1.758      -1.264
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08709      0.24673      6.50640        -0.003508     -0.010275     -0.001879
      0.51352     -3.94973      4.80439         0.054764      0.023260      0.012383
      1.66525     -3.17924      4.75387         0.080265     -0.015761      0.028473
      1.46805     -2.03819      4.79957         0.023903     -0.002135      0.006359
     -1.80214      3.45980      8.68849         0.019908     -0.005046      0.007416
      2.28056     -3.43511      5.63226         0.016066     -0.009522      0.008085
     -5.05837     -1.70035      9.73673        -0.009112     -0.010984     -0.001038
     -4.24270     -3.35235      7.83276        -0.004819     -0.001505     -0.007290
     -3.36874     -0.84402      7.87558        -0.008778     -0.000345      0.002607
     -1.79433      0.15476      9.78701        -0.007759      0.009885     -0.003996
     -1.78331      1.36922      2.46260        -0.008986      0.000809      0.004396
     -1.74937      1.14299      7.34493        -0.007448     -0.002644     -0.008963
     -0.91474      1.81336      4.89900         0.005676      0.001557     -0.002185
     -0.81244      3.51393      6.93519         0.007787     -0.004087      0.000832
     -0.76022     -1.32495      7.79772        -0.006905      0.001025      0.004878
     -0.54222     -1.03006     11.87225        -0.007941      0.003795     -0.006362
     -0.43601     -4.58669      4.77765         0.034301      0.088454     -0.001414
      0.68547     -3.50087      7.69964        -0.011590     -0.000812      0.006698
      0.82713      5.57389      6.66427        -0.005191      0.001650     -0.008557
      0.78526      1.15542      2.90964        -0.004046     -0.005980     -0.001320
      0.90141     -1.83796      9.81139         0.000765      0.005467     -0.000591
      0.87946      1.45036      6.87625        -0.004721     -0.011253      0.004975
      1.46574     -4.94376      9.80574         0.002913     -0.002450     -0.000767
      1.91015     -1.19071      7.46316        -0.003980     -0.006141     -0.002167
      1.76585     -0.38229      4.86297         0.002430     -0.010866     -0.000307
     -2.11478      1.07958     12.20375        -0.011331      0.003630     -0.004863
      2.06731     -1.31166     12.14991        -0.010193     -0.001846      0.003516
     -1.76624      5.90458      7.25155        -0.001351     -0.005152      0.000238
      3.36814      1.17884      3.38036        -0.006053     -0.004130      0.011505
      3.66968      0.90111      6.61301        -0.003022     -0.003920     -0.010722
      4.51599      3.40675      6.95645        -0.011869     -0.000618     -0.008046
     -4.63779     -1.81236      8.16760        -0.013492     -0.005277     -0.002060
     -1.89879     -0.23819      8.19647        -0.015194      0.002970     -0.004080
     -1.89212     -0.29628     11.35688        -0.014117      0.007791     -0.009573
     -0.69084      5.04764      6.40034        -0.006398     -0.007368     -0.004618
     -0.58430      1.93952      6.49104        -0.001677     -0.008061     -0.003106
     -0.55183      1.96852      3.32062        -0.004221     -0.001879     -0.006618
      0.71628     -1.93106      8.20325        -0.011291      0.000608      0.001384
      0.74551     -1.92722     11.41528        -0.014281      0.001728     -0.003682
      0.84936     -5.00577      8.31077        -0.013530     -0.002128      0.005463
      2.03438      0.25361      3.40176        -0.008128     -0.011214      0.000190
      4.90385      1.88053      6.46802        -0.007846     -0.001227     -0.005190
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83783825 eV

  ML energy  without entropy=     -320.83783825  ML energy(sigma->0) =     -320.83783825

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.85319983 E(eV): -.32083784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1536  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29499   -14.26144   -14.32967     0.37976    -0.88178    -0.63510
  in kB     -28.46602   -28.39921   -28.53508     0.75623    -1.75591    -1.26469
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.466     -28.399     -28.535       0.756      -1.756      -1.265
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08708      0.24669      6.50639        -0.003482     -0.010245     -0.001825
      0.51402     -3.94952      4.80450         0.054679      0.023202      0.012368
      1.66598     -3.17939      4.75412         0.080000     -0.015572      0.028450
      1.46892     -2.03827      4.79980         0.023796     -0.002099      0.006341
     -1.80142      3.45961      8.68876         0.019866     -0.004991      0.007421
      2.28114     -3.43546      5.63255         0.016003     -0.009423      0.008091
     -5.05844     -1.70043      9.73672        -0.009103     -0.010986     -0.001041
     -4.24273     -3.35236      7.83271        -0.004774     -0.001516     -0.007271
     -3.36880     -0.84402      7.87559        -0.008760     -0.000353      0.002605
     -1.79438      0.15483      9.78698        -0.007726      0.009864     -0.003994
     -1.78337      1.36923      2.46263        -0.008938      0.000817      0.004349
     -1.74942      1.14297      7.34486        -0.007456     -0.002629     -0.008938
     -0.91470      1.81337      4.89899         0.005617      0.001561     -0.002180
     -0.81239      3.51390      6.93519         0.007792     -0.004079      0.000840
     -0.76027     -1.32495      7.79776        -0.006896      0.001031      0.004848
     -0.54228     -1.03004     11.87221        -0.007931      0.003782     -0.006340
     -0.43578     -4.58609      4.77764         0.034432      0.088070     -0.001421
      0.68539     -3.50088      7.69969        -0.011568     -0.000803      0.006679
      0.82710      5.57390      6.66421        -0.005196      0.001685     -0.008548
      0.78523      1.15538      2.90963        -0.004050     -0.006004     -0.001291
      0.90142     -1.83793      9.81139         0.000737      0.005464     -0.000588
      0.87943      1.45028      6.87628        -0.004737     -0.011254      0.004947
      1.46576     -4.94378      9.80573         0.002838     -0.002469     -0.000771
      1.91012     -1.19076      7.46315        -0.003978     -0.006146     -0.002168
      1.76586     -0.38236      4.86297         0.002488     -0.010796     -0.000295
     -2.11486      1.07960     12.20372        -0.011260      0.003639     -0.004853
      2.06724     -1.31167     12.14993        -0.010164     -0.001862      0.003501
     -1.76625      5.90454      7.25155        -0.001371     -0.005174      0.000239
      3.36810      1.17881      3.38044        -0.006027     -0.004131      0.011353
      3.66966      0.90108      6.61294        -0.003010     -0.003913     -0.010594
      4.51591      3.40674      6.95639        -0.011844     -0.000616     -0.008026
     -4.63784     -1.81238      8.16759        -0.013453     -0.005300     -0.002060
     -1.89885     -0.23818      8.19645        -0.015172      0.002971     -0.004077
     -1.89217     -0.29625     11.35684        -0.014075      0.007797     -0.009563
     -0.69087      5.04761      6.40032        -0.006387     -0.007366     -0.004616
     -0.58430      1.93949      6.49102        -0.001712     -0.008045     -0.003097
     -0.55185      1.96852      3.32059        -0.004209     -0.001891     -0.006589
      0.71623     -1.93105      8.20326        -0.011293      0.000611      0.001385
      0.74546     -1.92721     11.41527        -0.014263      0.001724     -0.003667
      0.84931     -5.00578      8.31079        -0.013495     -0.002125      0.005396
      2.03435      0.25356      3.40176        -0.008075     -0.011204      0.000158
      4.90382      1.88053      6.46800        -0.007842     -0.001226     -0.005155
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83808227 eV

  ML energy  without entropy=     -320.83808227  ML energy(sigma->0) =     -320.83808227

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.85507162 E(eV): -.32083808E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1537  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29553   -14.26239   -14.32724     0.38101    -0.88076    -0.63544
  in kB     -28.46711   -28.40111   -28.53024     0.75871    -1.75387    -1.26538
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.467     -28.401     -28.530       0.759      -1.754      -1.265
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08706      0.24665      6.50638        -0.003457     -0.010216     -0.001771
      0.51452     -3.94931      4.80462         0.054595      0.023144      0.012352
      1.66671     -3.17953      4.75438         0.079736     -0.015385      0.028427
      1.46979     -2.03835      4.80003         0.023689     -0.002065      0.006324
     -1.80069      3.45943      8.68903         0.019823     -0.004937      0.007426
      2.28173     -3.43581      5.63285         0.015940     -0.009324      0.008097
     -5.05850     -1.70050      9.73672        -0.009093     -0.010988     -0.001044
     -4.24276     -3.35237      7.83266        -0.004730     -0.001526     -0.007253
     -3.36886     -0.84402      7.87561        -0.008743     -0.000361      0.002604
     -1.79443      0.15489      9.78695        -0.007692      0.009842     -0.003991
     -1.78343      1.36923      2.46266        -0.008891      0.000824      0.004303
     -1.74947      1.14296      7.34480        -0.007463     -0.002613     -0.008913
     -0.91467      1.81338      4.89897         0.005560      0.001564     -0.002175
     -0.81234      3.51387      6.93520         0.007797     -0.004071      0.000847
     -0.76032     -1.32494      7.79779        -0.006887      0.001037      0.004818
     -0.54233     -1.03001     11.87216        -0.007920      0.003770     -0.006317
     -0.43555     -4.58548      4.77763         0.034562      0.087687     -0.001428
      0.68531     -3.50088      7.69974        -0.011546     -0.000794      0.006660
      0.82706      5.57391      6.66415        -0.005201      0.001720     -0.008540
      0.78520      1.15534      2.90962        -0.004055     -0.006027     -0.001263
      0.90142     -1.83789      9.81139         0.000709      0.005461     -0.000585
      0.87940      1.45021      6.87632        -0.004753     -0.011255      0.004919
      1.46578     -4.94379      9.80573         0.002762     -0.002487     -0.000774
      1.91009     -1.19080      7.46313        -0.003976     -0.006151     -0.002169
      1.76588     -0.38243      4.86297         0.002545     -0.010726     -0.000284
     -2.11493      1.07963     12.20368        -0.011189      0.003648     -0.004842
      2.06717     -1.31168     12.14996        -0.010135     -0.001878      0.003486
     -1.76626      5.90451      7.25156        -0.001392     -0.005196      0.000239
      3.36806      1.17879      3.38052        -0.006001     -0.004132      0.011202
      3.66964      0.90105      6.61286        -0.002999     -0.003905     -0.010467
      4.51583      3.40674      6.95634        -0.011819     -0.000613     -0.008006
     -4.63790     -1.81240      8.16759        -0.013414     -0.005322     -0.002061
     -1.89891     -0.23817      8.19643        -0.015149      0.002972     -0.004073
     -1.89223     -0.29622     11.35680        -0.014033      0.007803     -0.009553
     -0.69089      5.04758      6.40030        -0.006377     -0.007363     -0.004615
     -0.58431      1.93946      6.49101        -0.001746     -0.008030     -0.003087
     -0.55186      1.96851      3.32057        -0.004196     -0.001903     -0.006560
      0.71619     -1.93105      8.20326        -0.011296      0.000615      0.001386
      0.74540     -1.92721     11.41526        -0.014245      0.001720     -0.003653
      0.84926     -5.00579      8.31081        -0.013460     -0.002121      0.005331
      2.03432      0.25352      3.40177        -0.008022     -0.011193      0.000126
      4.90379      1.88052      6.46798        -0.007838     -0.001226     -0.005121
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83832543 eV

  ML energy  without entropy=     -320.83832543  ML energy(sigma->0) =     -320.83832543

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.85694214 E(eV): -.32083833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1538  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29607   -14.26334   -14.32481     0.38226    -0.87974    -0.63579
  in kB     -28.46818   -28.40299   -28.52540     0.76120    -1.75185    -1.26607
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.47 kB
  Total+kin.   -28.468     -28.403     -28.525       0.761      -1.752      -1.266
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08705      0.24660      6.50637        -0.003432     -0.010186     -0.001718
      0.51501     -3.94910      4.80473         0.054510      0.023085      0.012336
      1.66744     -3.17968      4.75464         0.079474     -0.015199      0.028403
      1.47066     -2.03842      4.80026         0.023582     -0.002030      0.006305
     -1.79997      3.45924      8.68930         0.019780     -0.004883      0.007430
      2.28231     -3.43615      5.63314         0.015877     -0.009226      0.008103
     -5.05856     -1.70057      9.73671        -0.009083     -0.010990     -0.001048
     -4.24280     -3.35238      7.83261        -0.004686     -0.001537     -0.007234
     -3.36892     -0.84402      7.87563        -0.008726     -0.000369      0.002603
     -1.79449      0.15496      9.78692        -0.007659      0.009821     -0.003989
     -1.78349      1.36924      2.46269        -0.008843      0.000832      0.004256
     -1.74953      1.14294      7.34474        -0.007471     -0.002597     -0.008888
     -0.91463      1.81339      4.89896         0.005502      0.001568     -0.002169
     -0.81228      3.51385      6.93520         0.007802     -0.004063      0.000854
     -0.76036     -1.32493      7.79782        -0.006878      0.001044      0.004788
     -0.54239     -1.02998     11.87212        -0.007909      0.003758     -0.006294
     -0.43531     -4.58488      4.77762         0.034690      0.087304     -0.001435
      0.68524     -3.50089      7.69978        -0.011524     -0.000786      0.006641
      0.82703      5.57392      6.66409        -0.005206      0.001755     -0.008531
      0.78518      1.15530      2.90961        -0.004060     -0.006049     -0.001235
      0.90143     -1.83785      9.81138         0.000681      0.005458     -0.000583
      0.87937      1.45013      6.87635        -0.004769     -0.011255      0.004892
      1.46580     -4.94381      9.80572         0.002687     -0.002505     -0.000777
      1.91007     -1.19084      7.46312        -0.003974     -0.006155     -0.002170
      1.76589     -0.38251      4.86297         0.002601     -0.010656     -0.000273
     -2.11501      1.07965     12.20365        -0.011118      0.003657     -0.004831
      2.06710     -1.31170     12.14998        -0.010105     -0.001894      0.003471
     -1.76627      5.90447      7.25156        -0.001412     -0.005218      0.000240
      3.36801      1.17876      3.38060        -0.005976     -0.004134      0.011051
      3.66962      0.90103      6.61279        -0.002988     -0.003898     -0.010341
      4.51575      3.40673      6.95628        -0.011794     -0.000611     -0.007986
     -4.63795     -1.81242      8.16758        -0.013374     -0.005344     -0.002060
     -1.89897     -0.23816      8.19642        -0.015127      0.002973     -0.004070
     -1.89228     -0.29619     11.35677        -0.013991      0.007809     -0.009542
     -0.69092      5.04755      6.40028        -0.006367     -0.007360     -0.004613
     -0.58432      1.93943      6.49100        -0.001780     -0.008014     -0.003078
     -0.55188      1.96850      3.32054        -0.004184     -0.001915     -0.006532
      0.71615     -1.93105      8.20327        -0.011298      0.000619      0.001387
      0.74535     -1.92720     11.41524        -0.014226      0.001716     -0.003639
      0.84921     -5.00580      8.31083        -0.013424     -0.002117      0.005265
      2.03429      0.25348      3.40177        -0.007970     -0.011182      0.000094
      4.90376      1.88052      6.46796        -0.007835     -0.001225     -0.005086
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83856774 eV

  ML energy  without entropy=     -320.83856774  ML energy(sigma->0) =     -320.83856774

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.85881138 E(eV): -.32083857E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1539  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29660   -14.26427   -14.32238     0.38351    -0.87872    -0.63614
  in kB     -28.46924   -28.40484   -28.52057     0.76370    -1.74983    -1.26676
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.469     -28.405     -28.521       0.764      -1.750      -1.267
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08703      0.24656      6.50637        -0.003407     -0.010156     -0.001665
      0.51551     -3.94889      4.80484         0.054426      0.023026      0.012320
      1.66817     -3.17982      4.75490         0.079212     -0.015015      0.028379
      1.47153     -2.03850      4.80050         0.023477     -0.001996      0.006287
     -1.79924      3.45906      8.68957         0.019738     -0.004829      0.007435
      2.28290     -3.43650      5.63343         0.015814     -0.009128      0.008109
     -5.05862     -1.70065      9.73670        -0.009073     -0.010991     -0.001051
     -4.24283     -3.35239      7.83256        -0.004642     -0.001547     -0.007216
     -3.36898     -0.84403      7.87565        -0.008708     -0.000376      0.002602
     -1.79454      0.15503      9.78690        -0.007625      0.009799     -0.003986
     -1.78356      1.36924      2.46272        -0.008796      0.000840      0.004210
     -1.74958      1.14292      7.34468        -0.007478     -0.002581     -0.008863
     -0.91459      1.81340      4.89894         0.005445      0.001571     -0.002164
     -0.81223      3.51382      6.93521         0.007807     -0.004054      0.000861
     -0.76041     -1.32493      7.79786        -0.006869      0.001050      0.004758
     -0.54244     -1.02996     11.87208        -0.007898      0.003745     -0.006271
     -0.43508     -4.58428      4.77761         0.034818      0.086923     -0.001442
      0.68516     -3.50089      7.69983        -0.011502     -0.000777      0.006622
      0.82699      5.57393      6.66403        -0.005211      0.001790     -0.008522
      0.78515      1.15526      2.90960        -0.004064     -0.006072     -0.001207
      0.90143     -1.83781      9.81138         0.000653      0.005455     -0.000580
      0.87934      1.45005      6.87638        -0.004785     -0.011255      0.004864
      1.46582     -4.94383      9.80572         0.002613     -0.002523     -0.000780
      1.91004     -1.19088      7.46310        -0.003972     -0.006160     -0.002171
      1.76591     -0.38258      4.86297         0.002657     -0.010587     -0.000262
     -2.11509      1.07968     12.20362        -0.011047      0.003666     -0.004819
      2.06703     -1.31171     12.15000        -0.010075     -0.001911      0.003456
     -1.76628      5.90444      7.25156        -0.001433     -0.005239      0.000241
      3.36797      1.17873      3.38068        -0.005951     -0.004135      0.010902
      3.66960      0.90100      6.61272        -0.002977     -0.003890     -0.010215
      4.51567      3.40673      6.95623        -0.011769     -0.000608     -0.007966
     -4.63800     -1.81244      8.16757        -0.013335     -0.005366     -0.002060
     -1.89903     -0.23815      8.19640        -0.015104      0.002974     -0.004066
     -1.89234     -0.29616     11.35673        -0.013949      0.007814     -0.009531
     -0.69094      5.04752      6.40027        -0.006357     -0.007358     -0.004611
     -0.58432      1.93940      6.49099        -0.001814     -0.007998     -0.003068
     -0.55189      1.96849      3.32051        -0.004171     -0.001927     -0.006503
      0.71610     -1.93105      8.20327        -0.011300      0.000623      0.001387
      0.74529     -1.92719     11.41523        -0.014208      0.001712     -0.003625
      0.84915     -5.00580      8.31085        -0.013389     -0.002114      0.005200
      2.03425      0.25343      3.40177        -0.007919     -0.011171      0.000062
      4.90373      1.88051      6.46794        -0.007831     -0.001224     -0.005051
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83880920 eV

  ML energy  without entropy=     -320.83880920  ML energy(sigma->0) =     -320.83880920

      MLFF:  cpu time      0.0099: real time      0.0189
     LOOP+:  cpu time      0.0099: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.86067936 E(eV): -.32083881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1540  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29713   -14.26518   -14.31995     0.38477    -0.87771    -0.63648
  in kB     -28.47028   -28.40667   -28.51574     0.76620    -1.74781    -1.26744
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.470     -28.407     -28.516       0.766      -1.748      -1.267
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08702      0.24652      6.50636        -0.003383     -0.010126     -0.001612
      0.51601     -3.94867      4.80495         0.054341      0.022967      0.012304
      1.66890     -3.17996      4.75516         0.078951     -0.014832      0.028354
      1.47240     -2.03858      4.80073         0.023371     -0.001962      0.006269
     -1.79852      3.45888      8.68984         0.019696     -0.004776      0.007439
      2.28348     -3.43684      5.63373         0.015752     -0.009031      0.008114
     -5.05868     -1.70073      9.73670        -0.009063     -0.010992     -0.001054
     -4.24286     -3.35240      7.83251        -0.004598     -0.001557     -0.007197
     -3.36904     -0.84403      7.87566        -0.008691     -0.000384      0.002601
     -1.79459      0.15510      9.78687        -0.007592      0.009777     -0.003983
     -1.78362      1.36925      2.46275        -0.008750      0.000848      0.004165
     -1.74963      1.14290      7.34462        -0.007486     -0.002565     -0.008837
     -0.91455      1.81341      4.89893         0.005388      0.001575     -0.002159
     -0.81218      3.51379      6.93521         0.007812     -0.004046      0.000869
     -0.76046     -1.32492      7.79789        -0.006860      0.001056      0.004728
     -0.54249     -1.02993     11.87203        -0.007887      0.003733     -0.006248
     -0.43484     -4.58368      4.77760         0.034944      0.086542     -0.001449
      0.68508     -3.50090      7.69987        -0.011480     -0.000769      0.006602
      0.82696      5.57394      6.66397        -0.005215      0.001824     -0.008512
      0.78512      1.15522      2.90960        -0.004068     -0.006093     -0.001180
      0.90144     -1.83778      9.81137         0.000625      0.005452     -0.000578
      0.87930      1.44998      6.87642        -0.004801     -0.011255      0.004837
      1.46584     -4.94385      9.80571         0.002538     -0.002541     -0.000783
      1.91001     -1.19092      7.46309        -0.003970     -0.006164     -0.002173
      1.76593     -0.38266      4.86296         0.002712     -0.010517     -0.000251
     -2.11517      1.07970     12.20358        -0.010976      0.003675     -0.004808
      2.06696     -1.31172     12.15003        -0.010046     -0.001927      0.003441
     -1.76629      5.90440      7.25156        -0.001453     -0.005260      0.000242
      3.36793      1.17870      3.38075        -0.005925     -0.004137      0.010753
      3.66958      0.90097      6.61264        -0.002966     -0.003883     -0.010090
      4.51559      3.40672      6.95617        -0.011744     -0.000606     -0.007946
     -4.63805     -1.81246      8.16756        -0.013295     -0.005387     -0.002060
     -1.89909     -0.23813      8.19639        -0.015081      0.002975     -0.004063
     -1.89239     -0.29613     11.35669        -0.013906      0.007820     -0.009519
     -0.69097      5.04749      6.40025        -0.006347     -0.007354     -0.004608
     -0.58433      1.93937      6.49097        -0.001848     -0.007981     -0.003059
     -0.55191      1.96849      3.32049        -0.004159     -0.001939     -0.006474
      0.71606     -1.93104      8.20328        -0.011302      0.000626      0.001388
      0.74524     -1.92719     11.41521        -0.014189      0.001708     -0.003611
      0.84910     -5.00581      8.31087        -0.013354     -0.002110      0.005136
      2.03422      0.25339      3.40177        -0.007868     -0.011160      0.000030
      4.90370      1.88051      6.46792        -0.007828     -0.001224     -0.005016
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83904981 eV

  ML energy  without entropy=     -320.83904981  ML energy(sigma->0) =     -320.83904981

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.86254609 E(eV): -.32083905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1541  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29765   -14.26609   -14.31753     0.38603    -0.87670    -0.63683
  in kB     -28.47131   -28.40847   -28.51090     0.76871    -1.74581    -1.26813
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.471     -28.408     -28.511       0.769      -1.746      -1.268
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08701      0.24648      6.50635        -0.003360     -0.010096     -0.001560
      0.51651     -3.94846      4.80507         0.054257      0.022908      0.012287
      1.66963     -3.18010      4.75542         0.078691     -0.014650      0.028328
      1.47326     -2.03865      4.80096         0.023266     -0.001928      0.006250
     -1.79779      3.45870      8.69011         0.019654     -0.004724      0.007443
      2.28406     -3.43718      5.63403         0.015690     -0.008935      0.008120
     -5.05875     -1.70080      9.73669        -0.009053     -0.010993     -0.001057
     -4.24289     -3.35241      7.83246        -0.004554     -0.001567     -0.007178
     -3.36910     -0.84403      7.87568        -0.008673     -0.000391      0.002600
     -1.79464      0.15516      9.78684        -0.007558      0.009755     -0.003980
     -1.78368      1.36926      2.46278        -0.008703      0.000855      0.004120
     -1.74968      1.14288      7.34456        -0.007493     -0.002549     -0.008812
     -0.91451      1.81342      4.89891         0.005331      0.001578     -0.002153
     -0.81212      3.51376      6.93522         0.007816     -0.004038      0.000876
     -0.76051     -1.32491      7.79792        -0.006851      0.001063      0.004698
     -0.54255     -1.02991     11.87199        -0.007876      0.003720     -0.006225
     -0.43460     -4.58308      4.77759         0.035068      0.086162     -0.001456
      0.68500     -3.50090      7.69992        -0.011457     -0.000760      0.006583
      0.82692      5.57396      6.66392        -0.005220      0.001859     -0.008503
      0.78509      1.15518      2.90959        -0.004072     -0.006114     -0.001154
      0.90144     -1.83774      9.81137         0.000597      0.005449     -0.000575
      0.87927      1.44990      6.87645        -0.004817     -0.011254      0.004810
      1.46586     -4.94386      9.80570         0.002464     -0.002559     -0.000786
      1.90998     -1.19097      7.46307        -0.003968     -0.006168     -0.002174
      1.76595     -0.38273      4.86296         0.002766     -0.010448     -0.000240
     -2.11524      1.07973     12.20355        -0.010906      0.003684     -0.004797
      2.06689     -1.31173     12.15005        -0.010016     -0.001942      0.003426
     -1.76630      5.90436      7.25156        -0.001474     -0.005281      0.000242
      3.36789      1.17867      3.38083        -0.005900     -0.004138      0.010605
      3.66956      0.90095      6.61257        -0.002956     -0.003875     -0.009966
      4.51551      3.40672      6.95612        -0.011719     -0.000603     -0.007926
     -4.63811     -1.81248      8.16755        -0.013256     -0.005409     -0.002059
     -1.89915     -0.23812      8.19637        -0.015057      0.002976     -0.004059
     -1.89245     -0.29610     11.35665        -0.013863      0.007825     -0.009507
     -0.69099      5.04746      6.40023        -0.006336     -0.007351     -0.004606
     -0.58434      1.93934      6.49096        -0.001882     -0.007965     -0.003049
     -0.55193      1.96848      3.32046        -0.004147     -0.001950     -0.006446
      0.71601     -1.93104      8.20329        -0.011304      0.000630      0.001388
      0.74518     -1.92718     11.41520        -0.014170      0.001704     -0.003597
      0.84905     -5.00582      8.31089        -0.013319     -0.002107      0.005071
      2.03419      0.25335      3.40177        -0.007817     -0.011148     -0.000002
      4.90367      1.88050      6.46790        -0.007825     -0.001223     -0.004982
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83928958 eV

  ML energy  without entropy=     -320.83928958  ML energy(sigma->0) =     -320.83928958

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.86441156 E(eV): -.32083929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1542  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29815   -14.26698   -14.31510     0.38729    -0.87570    -0.63717
  in kB     -28.47232   -28.41025   -28.50608     0.77122    -1.74381    -1.26881
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.472     -28.410     -28.506       0.771      -1.744      -1.269
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08699      0.24644      6.50635        -0.003337     -0.010066     -0.001509
      0.51701     -3.94825      4.80518         0.054172      0.022848      0.012270
      1.67036     -3.18024      4.75568         0.078432     -0.014470      0.028302
      1.47413     -2.03872      4.80119         0.023162     -0.001895      0.006232
     -1.79707      3.45852      8.69039         0.019612     -0.004672      0.007447
      2.28465     -3.43751      5.63433         0.015629     -0.008839      0.008125
     -5.05881     -1.70088      9.73668        -0.009043     -0.010994     -0.001059
     -4.24293     -3.35242      7.83241        -0.004511     -0.001576     -0.007160
     -3.36916     -0.84403      7.87570        -0.008656     -0.000398      0.002599
     -1.79470      0.15523      9.78681        -0.007524      0.009733     -0.003977
     -1.78374      1.36926      2.46281        -0.008657      0.000863      0.004075
     -1.74973      1.14287      7.34450        -0.007500     -0.002533     -0.008787
     -0.91447      1.81343      4.89890         0.005275      0.001581     -0.002148
     -0.81207      3.51373      6.93523         0.007821     -0.004030      0.000883
     -0.76055     -1.32490      7.79796        -0.006842      0.001069      0.004668
     -0.54260     -1.02988     11.87195        -0.007865      0.003707     -0.006202
     -0.43436     -4.58248      4.77758         0.035192      0.085783     -0.001463
      0.68492     -3.50091      7.69996        -0.011435     -0.000752      0.006564
      0.82688      5.57397      6.66386        -0.005225      0.001893     -0.008493
      0.78506      1.15513      2.90958        -0.004076     -0.006135     -0.001127
      0.90145     -1.83770      9.81137         0.000570      0.005445     -0.000573
      0.87924      1.44982      6.87649        -0.004833     -0.011253      0.004784
      1.46588     -4.94388      9.80570         0.002390     -0.002577     -0.000789
      1.90996     -1.19101      7.46306        -0.003966     -0.006172     -0.002175
      1.76596     -0.38280      4.86296         0.002819     -0.010379     -0.000230
     -2.11532      1.07975     12.20352        -0.010835      0.003693     -0.004786
      2.06682     -1.31175     12.15008        -0.009987     -0.001958      0.003411
     -1.76631      5.90433      7.25156        -0.001494     -0.005302      0.000243
      3.36785      1.17864      3.38091        -0.005875     -0.004139      0.010457
      3.66954      0.90092      6.61250        -0.002945     -0.003867     -0.009842
      4.51543      3.40672      6.95606        -0.011693     -0.000601     -0.007906
     -4.63816     -1.81250      8.16755        -0.013216     -0.005429     -0.002059
     -1.89921     -0.23811      8.19635        -0.015034      0.002977     -0.004055
     -1.89250     -0.29607     11.35662        -0.013821      0.007830     -0.009495
     -0.69102      5.04744      6.40021        -0.006326     -0.007347     -0.004603
     -0.58434      1.93931      6.49095        -0.001915     -0.007948     -0.003039
     -0.55194      1.96847      3.32044        -0.004135     -0.001961     -0.006418
      0.71597     -1.93104      8.20329        -0.011306      0.000634      0.001389
      0.74512     -1.92717     11.41518        -0.014151      0.001700     -0.003583
      0.84900     -5.00583      8.31091        -0.013284     -0.002103      0.005007
      2.03416      0.25330      3.40177        -0.007768     -0.011136     -0.000034
      4.90363      1.88050      6.46788        -0.007822     -0.001223     -0.004947
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83952852 eV

  ML energy  without entropy=     -320.83952852  ML energy(sigma->0) =     -320.83952852

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.86627578 E(eV): -.32083953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1543  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29866   -14.26786   -14.31268     0.38855    -0.87470    -0.63751
  in kB     -28.47332   -28.41200   -28.50125     0.77373    -1.74181    -1.26950
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.473     -28.412     -28.501       0.774      -1.742      -1.269
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08698      0.24640      6.50634        -0.003314     -0.010036     -0.001457
      0.51751     -3.94804      4.80529         0.054087      0.022788      0.012253
      1.67108     -3.18037      4.75594         0.078174     -0.014292      0.028276
      1.47499     -2.03880      4.80142         0.023058     -0.001862      0.006213
     -1.79634      3.45835      8.69066         0.019570     -0.004621      0.007451
      2.28523     -3.43785      5.63463         0.015567     -0.008744      0.008130
     -5.05887     -1.70095      9.73667        -0.009033     -0.010995     -0.001062
     -4.24296     -3.35244      7.83236        -0.004467     -0.001586     -0.007141
     -3.36922     -0.84404      7.87572        -0.008638     -0.000405      0.002598
     -1.79475      0.15530      9.78679        -0.007490      0.009711     -0.003973
     -1.78380      1.36927      2.46283        -0.008611      0.000871      0.004030
     -1.74978      1.14285      7.34444        -0.007507     -0.002517     -0.008761
     -0.91444      1.81344      4.89889         0.005220      0.001585     -0.002143
     -0.81201      3.51371      6.93523         0.007825     -0.004021      0.000890
     -0.76060     -1.32490      7.79799        -0.006832      0.001075      0.004639
     -0.54266     -1.02985     11.87190        -0.007853      0.003695     -0.006179
     -0.43412     -4.58188      4.77757         0.035314      0.085404     -0.001470
      0.68484     -3.50091      7.70001        -0.011412     -0.000743      0.006545
      0.82685      5.57398      6.66380        -0.005230      0.001928     -0.008483
      0.78504      1.15509      2.90957        -0.004080     -0.006155     -0.001102
      0.90145     -1.83766      9.81136         0.000542      0.005442     -0.000571
      0.87920      1.44974      6.87652        -0.004848     -0.011252      0.004758
      1.46590     -4.94390      9.80569         0.002317     -0.002595     -0.000791
      1.90993     -1.19105      7.46304        -0.003964     -0.006176     -0.002176
      1.76598     -0.38287      4.86296         0.002872     -0.010310     -0.000220
     -2.11539      1.07978     12.20348        -0.010765      0.003702     -0.004774
      2.06675     -1.31176     12.15010        -0.009957     -0.001974      0.003396
     -1.76632      5.90429      7.25157        -0.001515     -0.005322      0.000243
      3.36781      1.17862      3.38098        -0.005850     -0.004141      0.010310
      3.66952      0.90089      6.61243        -0.002935     -0.003859     -0.009718
      4.51535      3.40671      6.95601        -0.011668     -0.000598     -0.007886
     -4.63821     -1.81253      8.16754        -0.013177     -0.005450     -0.002058
     -1.89927     -0.23810      8.19634        -0.015010      0.002978     -0.004051
     -1.89256     -0.29604     11.35658        -0.013778      0.007835     -0.009483
     -0.69104      5.04741      6.40019        -0.006316     -0.007343     -0.004600
     -0.58435      1.93927      6.49094        -0.001948     -0.007932     -0.003029
     -0.55196      1.96846      3.32041        -0.004123     -0.001972     -0.006390
      0.71593     -1.93104      8.20330        -0.011308      0.000637      0.001389
      0.74507     -1.92717     11.41517        -0.014132      0.001696     -0.003569
      0.84894     -5.00584      8.31093        -0.013249     -0.002100      0.004943
      2.03413      0.25326      3.40177        -0.007718     -0.011124     -0.000066
      4.90360      1.88050      6.46786        -0.007819     -0.001222     -0.004913
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.83976662 eV

  ML energy  without entropy=     -320.83976662  ML energy(sigma->0) =     -320.83976662

      MLFF:  cpu time      0.0107: real time      0.0124
     LOOP+:  cpu time      0.0107: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.86813877 E(eV): -.32083977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1544  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29915   -14.26873   -14.31026     0.38982    -0.87370    -0.63786
  in kB     -28.47431   -28.41373   -28.49643     0.77625    -1.73983    -1.27018
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.474     -28.414     -28.496       0.776      -1.740      -1.270
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08696      0.24636      6.50633        -0.003292     -0.010007     -0.001407
      0.51801     -3.94783      4.80541         0.054003      0.022728      0.012236
      1.67181     -3.18051      4.75620         0.077917     -0.014115      0.028249
      1.47585     -2.03887      4.80165         0.022955     -0.001829      0.006194
     -1.79561      3.45817      8.69094         0.019529     -0.004570      0.007455
      2.28581     -3.43818      5.63493         0.015506     -0.008649      0.008135
     -5.05893     -1.70103      9.73667        -0.009022     -0.010995     -0.001065
     -4.24299     -3.35245      7.83231        -0.004424     -0.001595     -0.007122
     -3.36928     -0.84404      7.87574        -0.008621     -0.000411      0.002598
     -1.79480      0.15537      9.78676        -0.007456      0.009689     -0.003970
     -1.78386      1.36927      2.46286        -0.008565      0.000878      0.003986
     -1.74983      1.14283      7.34438        -0.007513     -0.002501     -0.008736
     -0.91440      1.81345      4.89887         0.005164      0.001588     -0.002137
     -0.81196      3.51368      6.93524         0.007829     -0.004013      0.000898
     -0.76065     -1.32489      7.79802        -0.006823      0.001082      0.004609
     -0.54271     -1.02983     11.87186        -0.007842      0.003682     -0.006156
     -0.43388     -4.58128      4.77756         0.035434      0.085027     -0.001477
      0.68476     -3.50092      7.70006        -0.011390     -0.000735      0.006526
      0.82681      5.57399      6.66374        -0.005234      0.001962     -0.008473
      0.78501      1.15505      2.90956        -0.004084     -0.006175     -0.001076
      0.90146     -1.83763      9.81136         0.000515      0.005439     -0.000568
      0.87917      1.44966      6.87655        -0.004864     -0.011251      0.004732
      1.46591     -4.94391      9.80569         0.002243     -0.002613     -0.000794
      1.90990     -1.19109      7.46303        -0.003962     -0.006179     -0.002177
      1.76600     -0.38295      4.86296         0.002924     -0.010241     -0.000210
     -2.11547      1.07980     12.20345        -0.010695      0.003710     -0.004763
      2.06668     -1.31177     12.15012        -0.009927     -0.001989      0.003381
     -1.76633      5.90426      7.25157        -0.001535     -0.005343      0.000244
      3.36777      1.17859      3.38105        -0.005825     -0.004142      0.010164
      3.66950      0.90087      6.61236        -0.002925     -0.003851     -0.009595
      4.51526      3.40671      6.95595        -0.011643     -0.000596     -0.007865
     -4.63826     -1.81255      8.16753        -0.013137     -0.005470     -0.002057
     -1.89933     -0.23809      8.19632        -0.014986      0.002979     -0.004047
     -1.89261     -0.29601     11.35654        -0.013735      0.007839     -0.009471
     -0.69107      5.04738      6.40018        -0.006306     -0.007339     -0.004597
     -0.58436      1.93924      6.49093        -0.001981     -0.007915     -0.003020
     -0.55198      1.96846      3.32039        -0.004111     -0.001982     -0.006362
      0.71588     -1.93103      8.20330        -0.011309      0.000641      0.001389
      0.74501     -1.92716     11.41516        -0.014112      0.001692     -0.003555
      0.84889     -5.00585      8.31095        -0.013214     -0.002096      0.004880
      2.03410      0.25321      3.40177        -0.007669     -0.011111     -0.000098
      4.90357      1.88049      6.46784        -0.007816     -0.001222     -0.004878
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84000388 eV

  ML energy  without entropy=     -320.84000388  ML energy(sigma->0) =     -320.84000388

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.87000053 E(eV): -.32084000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1545  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29964   -14.26959   -14.30784     0.39109    -0.87271    -0.63820
  in kB     -28.47528   -28.41544   -28.49161     0.77878    -1.73785    -1.27086
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.475     -28.415     -28.492       0.779      -1.738      -1.271
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08695      0.24631      6.50633        -0.003270     -0.009977     -0.001356
      0.51851     -3.94762      4.80552         0.053918      0.022667      0.012218
      1.67254     -3.18064      4.75647         0.077662     -0.013939      0.028221
      1.47671     -2.03894      4.80188         0.022852     -0.001796      0.006175
     -1.79489      3.45800      8.69121         0.019487     -0.004520      0.007459
      2.28639     -3.43850      5.63523         0.015445     -0.008555      0.008140
     -5.05900     -1.70111      9.73666        -0.009012     -0.010996     -0.001067
     -4.24302     -3.35246      7.83226        -0.004381     -0.001604     -0.007103
     -3.36934     -0.84404      7.87575        -0.008603     -0.000418      0.002597
     -1.79485      0.15543      9.78673        -0.007422      0.009667     -0.003966
     -1.78392      1.36928      2.46289        -0.008519      0.000886      0.003942
     -1.74989      1.14281      7.34431        -0.007520     -0.002484     -0.008710
     -0.91436      1.81346      4.89886         0.005109      0.001591     -0.002132
     -0.81191      3.51365      6.93524         0.007833     -0.004004      0.000905
     -0.76069     -1.32488      7.79805        -0.006814      0.001088      0.004579
     -0.54277     -1.02980     11.87182        -0.007831      0.003669     -0.006132
     -0.43363     -4.58068      4.77755         0.035554      0.084650     -0.001484
      0.68468     -3.50092      7.70010        -0.011367     -0.000727      0.006507
      0.82678      5.57401      6.66368        -0.005239      0.001996     -0.008463
      0.78498      1.15501      2.90955        -0.004088     -0.006194     -0.001051
      0.90146     -1.83759      9.81135         0.000487      0.005435     -0.000566
      0.87914      1.44959      6.87659        -0.004879     -0.011249      0.004706
      1.46593     -4.94393      9.80568         0.002170     -0.002631     -0.000797
      1.90987     -1.19114      7.46301        -0.003960     -0.006183     -0.002179
      1.76602     -0.38302      4.86295         0.002975     -0.010173     -0.000200
     -2.11555      1.07983     12.20342        -0.010625      0.003719     -0.004751
      2.06661     -1.31179     12.15015        -0.009897     -0.002005      0.003366
     -1.76634      5.90422      7.25157        -0.001556     -0.005363      0.000245
      3.36773      1.17856      3.38113        -0.005800     -0.004143      0.010019
      3.66948      0.90084      6.61230        -0.002916     -0.003843     -0.009473
      4.51518      3.40670      6.95590        -0.011617     -0.000593     -0.007845
     -4.63832     -1.81257      8.16752        -0.013097     -0.005490     -0.002056
     -1.89938     -0.23808      8.19631        -0.014963      0.002980     -0.004042
     -1.89267     -0.29598     11.35650        -0.013692      0.007844     -0.009458
     -0.69109      5.04735      6.40016        -0.006296     -0.007335     -0.004593
     -0.58437      1.93921      6.49091        -0.002014     -0.007898     -0.003010
     -0.55199      1.96845      3.32036        -0.004099     -0.001992     -0.006334
      0.71584     -1.93103      8.20331        -0.011311      0.000644      0.001389
      0.74496     -1.92715     11.41514        -0.014093      0.001687     -0.003541
      0.84884     -5.00585      8.31097        -0.013179     -0.002093      0.004816
      2.03407      0.25317      3.40177        -0.007620     -0.011098     -0.000130
      4.90354      1.88049      6.46782        -0.007813     -0.001222     -0.004844
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84024033 eV

  ML energy  without entropy=     -320.84024033  ML energy(sigma->0) =     -320.84024033

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.87186106 E(eV): -.32084024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1546  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30012   -14.27043   -14.30542     0.39236    -0.87172    -0.63854
  in kB     -28.47624   -28.41712   -28.48679     0.78131    -1.73588    -1.27154
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.476     -28.417     -28.487       0.781      -1.736      -1.271
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08694      0.24627      6.50632        -0.003249     -0.009947     -0.001306
      0.51902     -3.94740      4.80563         0.053833      0.022606      0.012200
      1.67326     -3.18078      4.75673         0.077407     -0.013765      0.028194
      1.47757     -2.03901      4.80211         0.022750     -0.001764      0.006156
     -1.79416      3.45783      8.69149         0.019446     -0.004470      0.007462
      2.28697     -3.43883      5.63553         0.015384     -0.008461      0.008145
     -5.05906     -1.70118      9.73665        -0.009001     -0.010996     -0.001070
     -4.24305     -3.35247      7.83221        -0.004338     -0.001613     -0.007083
     -3.36940     -0.84404      7.87577        -0.008586     -0.000424      0.002597
     -1.79491      0.15550      9.78670        -0.007387      0.009645     -0.003963
     -1.78398      1.36929      2.46292        -0.008474      0.000893      0.003898
     -1.74994      1.14280      7.34425        -0.007527     -0.002468     -0.008684
     -0.91433      1.81347      4.89884         0.005055      0.001594     -0.002126
     -0.81185      3.51362      6.93525         0.007836     -0.003995      0.000912
     -0.76074     -1.32487      7.79809        -0.006805      0.001095      0.004549
     -0.54282     -1.02978     11.87177        -0.007819      0.003656     -0.006109
     -0.43339     -4.58009      4.77754         0.035672      0.084274     -0.001491
      0.68460     -3.50093      7.70015        -0.011344     -0.000719      0.006488
      0.82674      5.57402      6.66362        -0.005243      0.002030     -0.008452
      0.78495      1.15496      2.90955        -0.004091     -0.006212     -0.001027
      0.90146     -1.83755      9.81135         0.000460      0.005431     -0.000564
      0.87910      1.44951      6.87662        -0.004894     -0.011247      0.004681
      1.46595     -4.94395      9.80568         0.002098     -0.002648     -0.000799
      1.90985     -1.19118      7.46300        -0.003959     -0.006186     -0.002180
      1.76604     -0.38309      4.86295         0.003026     -0.010104     -0.000191
     -2.11562      1.07986     12.20338        -0.010555      0.003727     -0.004740
      2.06654     -1.31180     12.15017        -0.009868     -0.002020      0.003351
     -1.76635      5.90418      7.25157        -0.001576     -0.005382      0.000245
      3.36769      1.17853      3.38120        -0.005775     -0.004145      0.009874
      3.66946      0.90081      6.61223        -0.002907     -0.003835     -0.009352
      4.51510      3.40670      6.95584        -0.011592     -0.000591     -0.007825
     -4.63837     -1.81259      8.16751        -0.013058     -0.005509     -0.002054
     -1.89944     -0.23806      8.19629        -0.014938      0.002981     -0.004038
     -1.89272     -0.29595     11.35647        -0.013649      0.007848     -0.009445
     -0.69112      5.04732      6.40014        -0.006287     -0.007330     -0.004590
     -0.58437      1.93918      6.49090        -0.002046     -0.007880     -0.003000
     -0.55201      1.96844      3.32034        -0.004087     -0.002003     -0.006306
      0.71579     -1.93103      8.20331        -0.011312      0.000647      0.001388
      0.74490     -1.92715     11.41513        -0.014073      0.001683     -0.003527
      0.84878     -5.00586      8.31099        -0.013144     -0.002089      0.004754
      2.03404      0.25312      3.40177        -0.007572     -0.011084     -0.000162
      4.90351      1.88048      6.46780        -0.007810     -0.001222     -0.004809
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84047594 eV

  ML energy  without entropy=     -320.84047594  ML energy(sigma->0) =     -320.84047594

      MLFF:  cpu time      0.0101: real time      0.0170
     LOOP+:  cpu time      0.0101: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.87372037 E(eV): -.32084048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1547  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30059   -14.27127   -14.30300     0.39363    -0.87074    -0.63888
  in kB     -28.47718   -28.41878   -28.48198     0.78385    -1.73392    -1.27222
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.477     -28.419     -28.482       0.784      -1.734      -1.272
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08692      0.24623      6.50631        -0.003228     -0.009917     -0.001257
      0.51952     -3.94719      4.80575         0.053749      0.022545      0.012182
      1.67399     -3.18091      4.75699         0.077153     -0.013592      0.028165
      1.47842     -2.03908      4.80235         0.022648     -0.001732      0.006137
     -1.79343      3.45766      8.69177         0.019405     -0.004421      0.007465
      2.28754     -3.43915      5.63583         0.015323     -0.008368      0.008150
     -5.05912     -1.70126      9.73664        -0.008991     -0.010995     -0.001072
     -4.24308     -3.35248      7.83216        -0.004295     -0.001622     -0.007064
     -3.36946     -0.84405      7.87579        -0.008568     -0.000430      0.002597
     -1.79496      0.15557      9.78668        -0.007353      0.009622     -0.003959
     -1.78404      1.36929      2.46295        -0.008429      0.000900      0.003854
     -1.74999      1.14278      7.34419        -0.007533     -0.002452     -0.008658
     -0.91429      1.81349      4.89883         0.005000      0.001597     -0.002121
     -0.81180      3.51359      6.93526         0.007840     -0.003987      0.000919
     -0.76079     -1.32487      7.79812        -0.006795      0.001101      0.004519
     -0.54288     -1.02975     11.87173        -0.007807      0.003643     -0.006085
     -0.43314     -4.57949      4.77753         0.035789      0.083900     -0.001497
      0.68452     -3.50094      7.70019        -0.011321     -0.000710      0.006468
      0.82670      5.57403      6.66356        -0.005248      0.002064     -0.008442
      0.78492      1.15492      2.90954        -0.004095     -0.006230     -0.001003
      0.90147     -1.83751      9.81135         0.000432      0.005427     -0.000562
      0.87907      1.44943      6.87665        -0.004909     -0.011245      0.004655
      1.46596     -4.94397      9.80567         0.002026     -0.002666     -0.000802
      1.90982     -1.19122      7.46298        -0.003957     -0.006189     -0.002181
      1.76606     -0.38316      4.86295         0.003075     -0.010036     -0.000181
     -2.11570      1.07988     12.20335        -0.010485      0.003736     -0.004728
      2.06648     -1.31182     12.15020        -0.009838     -0.002036      0.003335
     -1.76636      5.90414      7.25157        -0.001597     -0.005402      0.000246
      3.36765      1.17850      3.38127        -0.005750     -0.004146      0.009730
      3.66944      0.90078      6.61216        -0.002897     -0.003827     -0.009231
      4.51502      3.40669      6.95579        -0.011566     -0.000588     -0.007804
     -4.63842     -1.81261      8.16750        -0.013018     -0.005528     -0.002053
     -1.89950     -0.23805      8.19627        -0.014914      0.002983     -0.004033
     -1.89277     -0.29592     11.35643        -0.013606      0.007852     -0.009432
     -0.69114      5.04729      6.40012        -0.006277     -0.007325     -0.004586
     -0.58438      1.93915      6.49089        -0.002079     -0.007863     -0.002990
     -0.55203      1.96843      3.32031        -0.004075     -0.002012     -0.006278
      0.71575     -1.93103      8.20332        -0.011313      0.000651      0.001388
      0.74484     -1.92714     11.41511        -0.014053      0.001678     -0.003514
      0.84873     -5.00587      8.31101        -0.013109     -0.002086      0.004691
      2.03401      0.25308      3.40177        -0.007525     -0.011071     -0.000194
      4.90348      1.88048      6.46778        -0.007807     -0.001221     -0.004775
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84071075 eV

  ML energy  without entropy=     -320.84071075  ML energy(sigma->0) =     -320.84071075

      MLFF:  cpu time      0.0102: real time      0.0145
     LOOP+:  cpu time      0.0102: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.87557847 E(eV): -.32084071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1548  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30106   -14.27209   -14.30059     0.39491    -0.86975    -0.63922
  in kB     -28.47810   -28.42042   -28.47717     0.78639    -1.73197    -1.27290
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.478     -28.420     -28.477       0.786      -1.732      -1.273
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08691      0.24619      6.50631        -0.003208     -0.009887     -0.001208
      0.52002     -3.94698      4.80586         0.053664      0.022484      0.012164
      1.67471     -3.18104      4.75725         0.076900     -0.013421      0.028136
      1.47928     -2.03914      4.80258         0.022547     -0.001700      0.006117
     -1.79270      3.45749      8.69205         0.019364     -0.004372      0.007468
      2.28812     -3.43947      5.63614         0.015263     -0.008276      0.008154
     -5.05919     -1.70134      9.73664        -0.008980     -0.010995     -0.001074
     -4.24311     -3.35249      7.83211        -0.004253     -0.001631     -0.007045
     -3.36952     -0.84405      7.87581        -0.008551     -0.000436      0.002597
     -1.79501      0.15564      9.78665        -0.007319      0.009600     -0.003955
     -1.78410      1.36930      2.46297        -0.008384      0.000908      0.003811
     -1.75004      1.14276      7.34413        -0.007539     -0.002436     -0.008633
     -0.91426      1.81350      4.89881         0.004946      0.001601     -0.002116
     -0.81174      3.51357      6.93526         0.007843     -0.003978      0.000927
     -0.76084     -1.32486      7.79815        -0.006786      0.001107      0.004489
     -0.54293     -1.02973     11.87169        -0.007796      0.003630     -0.006062
     -0.43289     -4.57890      4.77752         0.035904      0.083525     -0.001504
      0.68444     -3.50094      7.70024        -0.011299     -0.000702      0.006449
      0.82667      5.57405      6.66350        -0.005252      0.002098     -0.008431
      0.78489      1.15488      2.90953        -0.004098     -0.006248     -0.000979
      0.90147     -1.83747      9.81134         0.000405      0.005424     -0.000560
      0.87904      1.44935      6.87669        -0.004924     -0.011243      0.004631
      1.46598     -4.94399      9.80567         0.001954     -0.002683     -0.000804
      1.90979     -1.19127      7.46297        -0.003955     -0.006192     -0.002182
      1.76608     -0.38323      4.86295         0.003125     -0.009968     -0.000172
     -2.11577      1.07991     12.20332        -0.010416      0.003744     -0.004716
      2.06641     -1.31183     12.15022        -0.009808     -0.002051      0.003320
     -1.76637      5.90411      7.25157        -0.001617     -0.005421      0.000246
      3.36761      1.17847      3.38134        -0.005725     -0.004148      0.009587
      3.66941      0.90076      6.61209        -0.002888     -0.003819     -0.009110
      4.51494      3.40669      6.95573        -0.011540     -0.000586     -0.007784
     -4.63847     -1.81263      8.16750        -0.012979     -0.005547     -0.002051
     -1.89956     -0.23804      8.19626        -0.014890      0.002984     -0.004029
     -1.89283     -0.29588     11.35639        -0.013563      0.007856     -0.009419
     -0.69117      5.04726      6.40010        -0.006267     -0.007320     -0.004582
     -0.58439      1.93912      6.49088        -0.002111     -0.007846     -0.002980
     -0.55204      1.96842      3.32029        -0.004063     -0.002022     -0.006251
      0.71570     -1.93102      8.20332        -0.011314      0.000654      0.001387
      0.74479     -1.92713     11.41510        -0.014033      0.001674     -0.003500
      0.84868     -5.00588      8.31103        -0.013075     -0.002082      0.004629
      2.03398      0.25304      3.40177        -0.007478     -0.011057     -0.000225
      4.90345      1.88047      6.46776        -0.007805     -0.001221     -0.004740
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84094473 eV

  ML energy  without entropy=     -320.84094473  ML energy(sigma->0) =     -320.84094473

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.87743536 E(eV): -.32084094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1549  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30152   -14.27290   -14.29817     0.39618    -0.86878    -0.63956
  in kB     -28.47902   -28.42203   -28.47236     0.78893    -1.73002    -1.27358
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.479     -28.422     -28.472       0.789      -1.730      -1.274
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08690      0.24615      6.50630        -0.003188     -0.009857     -0.001159
      0.52053     -3.94677      4.80598         0.053579      0.022422      0.012145
      1.67544     -3.18117      4.75752         0.076649     -0.013251      0.028107
      1.48013     -2.03921      4.80281         0.022446     -0.001669      0.006098
     -1.79197      3.45732      8.69233         0.019323     -0.004324      0.007471
      2.28870     -3.43979      5.63644         0.015203     -0.008184      0.008158
     -5.05925     -1.70141      9.73663        -0.008969     -0.010995     -0.001077
     -4.24314     -3.35250      7.83206        -0.004210     -0.001639     -0.007025
     -3.36958     -0.84405      7.87583        -0.008533     -0.000441      0.002597
     -1.79506      0.15570      9.78662        -0.007284      0.009577     -0.003951
     -1.78416      1.36930      2.46300        -0.008339      0.000915      0.003768
     -1.75010      1.14274      7.34407        -0.007545     -0.002419     -0.008607
     -0.91422      1.81351      4.89880         0.004893      0.001604     -0.002110
     -0.81169      3.51354      6.93527         0.007846     -0.003969      0.000934
     -0.76089     -1.32485      7.79818        -0.006776      0.001114      0.004459
     -0.54299     -1.02970     11.87164        -0.007784      0.003617     -0.006038
     -0.43264     -4.57831      4.77751         0.036018      0.083152     -0.001511
      0.68436     -3.50095      7.70028        -0.011276     -0.000694      0.006430
      0.82663      5.57406      6.66344        -0.005257      0.002132     -0.008420
      0.78487      1.15483      2.90952        -0.004102     -0.006265     -0.000956
      0.90147     -1.83744      9.81134         0.000377      0.005420     -0.000558
      0.87900      1.44927      6.87672        -0.004939     -0.011240      0.004606
      1.46599     -4.94401      9.80566         0.001882     -0.002701     -0.000806
      1.90976     -1.19131      7.46295        -0.003953     -0.006195     -0.002184
      1.76610     -0.38331      4.86295         0.003173     -0.009901     -0.000163
     -2.11584      1.07993     12.20328        -0.010346      0.003752     -0.004705
      2.06634     -1.31184     12.15024        -0.009778     -0.002066      0.003305
     -1.76638      5.90407      7.25158        -0.001638     -0.005440      0.000246
      3.36756      1.17844      3.38141        -0.005700     -0.004149      0.009444
      3.66939      0.90073      6.61203        -0.002880     -0.003811     -0.008991
      4.51486      3.40669      6.95568        -0.011515     -0.000584     -0.007763
     -4.63852     -1.81266      8.16749        -0.012939     -0.005565     -0.002050
     -1.89962     -0.23803      8.19624        -0.014865      0.002985     -0.004024
     -1.89288     -0.29585     11.35635        -0.013520      0.007860     -0.009405
     -0.69119      5.04723      6.40008        -0.006257     -0.007315     -0.004578
     -0.58440      1.93908      6.49087        -0.002143     -0.007828     -0.002970
     -0.55206      1.96842      3.32026        -0.004051     -0.002031     -0.006223
      0.71566     -1.93102      8.20333        -0.011315      0.000657      0.001387
      0.74473     -1.92713     11.41508        -0.014013      0.001669     -0.003486
      0.84863     -5.00589      8.31105        -0.013040     -0.002079      0.004567
      2.03395      0.25299      3.40177        -0.007431     -0.011043     -0.000257
      4.90342      1.88047      6.46774        -0.007802     -0.001221     -0.004706
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84117791 eV

  ML energy  without entropy=     -320.84117791  ML energy(sigma->0) =     -320.84117791

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.87929105 E(eV): -.32084118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1550  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30197   -14.27370   -14.29576     0.39746    -0.86780    -0.63990
  in kB     -28.47992   -28.42362   -28.46756     0.79148    -1.72808    -1.27426
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.480     -28.424     -28.468       0.792      -1.728      -1.274
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08688      0.24611      6.50630        -0.003168     -0.009827     -0.001111
      0.52103     -3.94656      4.80609         0.053494      0.022360      0.012126
      1.67616     -3.18130      4.75778         0.076398     -0.013083      0.028077
      1.48098     -2.03927      4.80304         0.022346     -0.001638      0.006078
     -1.79124      3.45715      8.69261         0.019282     -0.004277      0.007474
      2.28927     -3.44010      5.63675         0.015143     -0.008092      0.008162
     -5.05931     -1.70149      9.73662        -0.008958     -0.010994     -0.001079
     -4.24318     -3.35251      7.83201        -0.004168     -0.001648     -0.007006
     -3.36965     -0.84406      7.87585        -0.008515     -0.000447      0.002597
     -1.79511      0.15577      9.78659        -0.007249      0.009555     -0.003947
     -1.78422      1.36931      2.46303        -0.008295      0.000922      0.003726
     -1.75015      1.14273      7.34401        -0.007551     -0.002403     -0.008581
     -0.91418      1.81352      4.89878         0.004840      0.001607     -0.002105
     -0.81163      3.51351      6.93528         0.007849     -0.003960      0.000941
     -0.76093     -1.32484      7.79821        -0.006767      0.001120      0.004429
     -0.54304     -1.02967     11.87160        -0.007772      0.003604     -0.006015
     -0.43239     -4.57772      4.77750         0.036131      0.082780     -0.001518
      0.68428     -3.50095      7.70033        -0.011253     -0.000686      0.006411
      0.82659      5.57408      6.66338        -0.005261      0.002166     -0.008409
      0.78484      1.15479      2.90952        -0.004105     -0.006282     -0.000933
      0.90148     -1.83740      9.81133         0.000350      0.005416     -0.000556
      0.87897      1.44919      6.87675        -0.004954     -0.011237      0.004582
      1.46601     -4.94403      9.80565         0.001811     -0.002718     -0.000808
      1.90974     -1.19135      7.46294        -0.003951     -0.006198     -0.002185
      1.76613     -0.38338      4.86295         0.003221     -0.009833     -0.000155
     -2.11592      1.07996     12.20325        -0.010277      0.003760     -0.004693
      2.06627     -1.31186     12.15027        -0.009748     -0.002081      0.003290
     -1.76640      5.90403      7.25158        -0.001659     -0.005458      0.000247
      3.36752      1.17841      3.38148        -0.005675     -0.004150      0.009303
      3.66937      0.90070      6.61196        -0.002871     -0.003803     -0.008871
      4.51478      3.40668      6.95562        -0.011489     -0.000581     -0.007743
     -4.63858     -1.81268      8.16748        -0.012900     -0.005583     -0.002048
     -1.89968     -0.23802      8.19623        -0.014840      0.002986     -0.004019
     -1.89294     -0.29582     11.35632        -0.013476      0.007863     -0.009391
     -0.69122      5.04720      6.40007        -0.006247     -0.007309     -0.004573
     -0.58441      1.93905      6.49085        -0.002175     -0.007811     -0.002960
     -0.55207      1.96841      3.32024        -0.004040     -0.002040     -0.006196
      0.71561     -1.93102      8.20334        -0.011316      0.000660      0.001386
      0.74467     -1.92712     11.41507        -0.013993      0.001665     -0.003473
      0.84857     -5.00590      8.31107        -0.013005     -0.002076      0.004505
      2.03391      0.25295      3.40177        -0.007385     -0.011028     -0.000289
      4.90339      1.88046      6.46772        -0.007800     -0.001221     -0.004672
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84141028 eV

  ML energy  without entropy=     -320.84141028  ML energy(sigma->0) =     -320.84141028

      MLFF:  cpu time      0.0101: real time      0.0169
     LOOP+:  cpu time      0.0101: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.88114555 E(eV): -.32084141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1551  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30241   -14.27437   -14.29333     0.39877    -0.86679    -0.64023
  in kB     -28.48079   -28.42497   -28.46272     0.79408    -1.72606    -1.27492
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.481     -28.425     -28.463       0.794      -1.726      -1.275
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08687      0.24606      6.50629        -0.003149     -0.009797     -0.001063
      0.52154     -3.94635      4.80621         0.053410      0.022298      0.012107
      1.67689     -3.18142      4.75805         0.076154     -0.012892      0.028056
      1.48183     -2.03934      4.80327         0.022246     -0.001607      0.006059
     -1.79051      3.45699      8.69289         0.019241     -0.004230      0.007477
      2.28985     -3.44042      5.63706         0.015084     -0.008002      0.008166
     -5.05938     -1.70157      9.73661        -0.008947     -0.010993     -0.001081
     -4.24321     -3.35252      7.83196        -0.004126     -0.001656     -0.006987
     -3.36971     -0.84406      7.87586        -0.008503     -0.000476      0.002588
     -1.79517      0.15584      9.78656        -0.007215      0.009532     -0.003943
     -1.78428      1.36932      2.46306        -0.008251      0.000929      0.003684
     -1.75020      1.14271      7.34395        -0.007557     -0.002386     -0.008555
     -0.91415      1.81353      4.89877         0.004787      0.001610     -0.002099
     -0.81158      3.51348      6.93528         0.007852     -0.003951      0.000948
     -0.76098     -1.32484      7.79825        -0.006757      0.001126      0.004399
     -0.54310     -1.02965     11.87156        -0.007760      0.003591     -0.005991
     -0.43213     -4.57713      4.77749         0.036243      0.082408     -0.001524
      0.68420     -3.50096      7.70038        -0.011230     -0.000679      0.006392
      0.82655      5.57409      6.66332        -0.005265      0.002199     -0.008397
      0.78481      1.15475      2.90951        -0.004108     -0.006298     -0.000910
      0.90148     -1.83736      9.81133         0.000323      0.005411     -0.000554
      0.87893      1.44911      6.87678        -0.004969     -0.011234      0.004558
      1.46602     -4.94404      9.80565         0.001740     -0.002735     -0.000810
      1.90971     -1.19140      7.46292        -0.003949     -0.006201     -0.002186
      1.76615     -0.38345      4.86295         0.003268     -0.009766     -0.000146
     -2.11599      1.07999     12.20322        -0.010208      0.003768     -0.004681
      2.06620     -1.31187     12.15029        -0.009718     -0.002096      0.003275
     -1.76641      5.90399      7.25158        -0.001679     -0.005477      0.000247
      3.36748      1.17838      3.38155        -0.005651     -0.004152      0.009162
      3.66935      0.90068      6.61190        -0.002863     -0.003794     -0.008753
      4.51469      3.40668      6.95557        -0.011463     -0.000579     -0.007722
     -4.63863     -1.81270      8.16747        -0.012860     -0.005601     -0.002046
     -1.89974     -0.23800      8.19621        -0.014815      0.002988     -0.004014
     -1.89299     -0.29579     11.35628        -0.013433      0.007867     -0.009377
     -0.69124      5.04717      6.40005        -0.006238     -0.007303     -0.004569
     -0.58442      1.93902      6.49084        -0.002207     -0.007793     -0.002950
     -0.55209      1.96840      3.32021        -0.004028     -0.002049     -0.006169
      0.71557     -1.93102      8.20334        -0.011317      0.000664      0.001385
      0.74462     -1.92711     11.41506        -0.013972      0.001660     -0.003459
      0.84852     -5.00590      8.31109        -0.012970     -0.002072      0.004444
      2.03388      0.25290      3.40176        -0.007339     -0.011013     -0.000321
      4.90335      1.88046      6.46770        -0.007798     -0.001222     -0.004638
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84164184 eV

  ML energy  without entropy=     -320.84164184  ML energy(sigma->0) =     -320.84164184

      MLFF:  cpu time      0.0103: real time      0.0136
     LOOP+:  cpu time      0.0103: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.88299886 E(eV): -.32084164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1552  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30284   -14.27514   -14.29092     0.40005    -0.86582    -0.64057
  in kB     -28.48166   -28.42650   -28.45793     0.79664    -1.72413    -1.27559
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.46 kB
  Total+kin.   -28.481     -28.426     -28.458       0.797      -1.724      -1.276
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08686      0.24602      6.50629        -0.003131     -0.009768     -0.001016
      0.52204     -3.94613      4.80632         0.053326      0.022237      0.012088
      1.67761     -3.18155      4.75831         0.075904     -0.012729      0.028023
      1.48268     -2.03940      4.80350         0.022147     -0.001575      0.006039
     -1.78978      3.45682      8.69317         0.019200     -0.004183      0.007480
      2.29043     -3.44073      5.63736         0.015025     -0.007911      0.008170
     -5.05944     -1.70165      9.73661        -0.008936     -0.010992     -0.001082
     -4.24324     -3.35254      7.83191        -0.004085     -0.001664     -0.006967
     -3.36977     -0.84406      7.87588        -0.008484     -0.000479      0.002588
     -1.79522      0.15591      9.78654        -0.007180      0.009509     -0.003938
     -1.78434      1.36932      2.46308        -0.008207      0.000936      0.003642
     -1.75026      1.14269      7.34389        -0.007563     -0.002370     -0.008529
     -0.91411      1.81354      4.89875         0.004734      0.001613     -0.002094
     -0.81152      3.51345      6.93529         0.007854     -0.003942      0.000955
     -0.76103     -1.32483      7.79828        -0.006748      0.001133      0.004369
     -0.54315     -1.02962     11.87152        -0.007748      0.003578     -0.005967
     -0.43188     -4.57654      4.77748         0.036353      0.082038     -0.001531
      0.68412     -3.50096      7.70042        -0.011207     -0.000671      0.006372
      0.82652      5.57411      6.66326        -0.005270      0.002233     -0.008386
      0.78478      1.15470      2.90950        -0.004111     -0.006313     -0.000888
      0.90148     -1.83732      9.81133         0.000296      0.005407     -0.000552
      0.87890      1.44903      6.87682        -0.004983     -0.011231      0.004534
      1.46603     -4.94406      9.80564         0.001669     -0.002752     -0.000812
      1.90968     -1.19144      7.46291        -0.003948     -0.006203     -0.002187
      1.76617     -0.38352      4.86295         0.003314     -0.009699     -0.000138
     -2.11606      1.08001     12.20318        -0.010139      0.003776     -0.004669
      2.06613     -1.31189     12.15031        -0.009688     -0.002110      0.003259
     -1.76642      5.90395      7.25158        -0.001700     -0.005495      0.000247
      3.36744      1.17835      3.38161        -0.005626     -0.004153      0.009021
      3.66933      0.90065      6.61183        -0.002855     -0.003786     -0.008635
      4.51461      3.40667      6.95551        -0.011437     -0.000577     -0.007702
     -4.63868     -1.81272      8.16746        -0.012821     -0.005619     -0.002044
     -1.89980     -0.23799      8.19619        -0.014791      0.002989     -0.004009
     -1.89305     -0.29576     11.35624        -0.013390      0.007870     -0.009363
     -0.69127      5.04714      6.40003        -0.006228     -0.007297     -0.004564
     -0.58442      1.93899      6.49083        -0.002238     -0.007775     -0.002940
     -0.55211      1.96839      3.32018        -0.004017     -0.002057     -0.006142
      0.71552     -1.93101      8.20335        -0.011318      0.000667      0.001384
      0.74456     -1.92711     11.41504        -0.013951      0.001655     -0.003446
      0.84847     -5.00591      8.31111        -0.012935     -0.002069      0.004383
      2.03385      0.25286      3.40176        -0.007294     -0.010998     -0.000353
      4.90332      1.88045      6.46768        -0.007795     -0.001222     -0.004604
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84187261 eV

  ML energy  without entropy=     -320.84187261  ML energy(sigma->0) =     -320.84187261

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.88485099 E(eV): -.32084187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1553  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30328   -14.27590   -14.28852     0.40134    -0.86486    -0.64091
  in kB     -28.48253   -28.42802   -28.45314     0.79920    -1.72222    -1.27627
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.482     -28.428     -28.453       0.799      -1.722      -1.276
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08684      0.24598      6.50628        -0.003113     -0.009738     -0.000969
      0.52255     -3.94592      4.80644         0.053242      0.022175      0.012068
      1.67833     -3.18167      4.75858         0.075654     -0.012569      0.027990
      1.48353     -2.03946      4.80373         0.022047     -0.001543      0.006019
     -1.78905      3.45666      8.69345         0.019160     -0.004136      0.007484
      2.29100     -3.44103      5.63767         0.014966     -0.007822      0.008175
     -5.05950     -1.70172      9.73660        -0.008924     -0.010990     -0.001084
     -4.24326     -3.35255      7.83186        -0.004043     -0.001672     -0.006947
     -3.36983     -0.84407      7.87590        -0.008463     -0.000482      0.002589
     -1.79527      0.15598      9.78651        -0.007145      0.009486     -0.003934
     -1.78439      1.36933      2.46311        -0.008164      0.000943      0.003600
     -1.75031      1.14267      7.34383        -0.007569     -0.002353     -0.008503
     -0.91408      1.81355      4.89874         0.004682      0.001616     -0.002088
     -0.81147      3.51343      6.93529         0.007856     -0.003933      0.000962
     -0.76108     -1.32482      7.79831        -0.006738      0.001139      0.004340
     -0.54321     -1.02960     11.87147        -0.007736      0.003565     -0.005943
     -0.43162     -4.57595      4.77747         0.036463      0.081668     -0.001538
      0.68404     -3.50097      7.70047        -0.011184     -0.000663      0.006353
      0.82648      5.57412      6.66320        -0.005274      0.002266     -0.008374
      0.78475      1.15466      2.90950        -0.004114     -0.006329     -0.000866
      0.90149     -1.83728      9.81132         0.000269      0.005403     -0.000550
      0.87886      1.44895      6.87685        -0.004998     -0.011227      0.004510
      1.46605     -4.94408      9.80564         0.001599     -0.002769     -0.000814
      1.90965     -1.19148      7.46289        -0.003946     -0.006205     -0.002188
      1.76619     -0.38359      4.86294         0.003360     -0.009631     -0.000130
     -2.11614      1.08004     12.20315        -0.010070      0.003784     -0.004657
      2.06606     -1.31190     12.15034        -0.009658     -0.002125      0.003244
     -1.76643      5.90392      7.25158        -0.001720     -0.005513      0.000248
      3.36740      1.17832      3.38168        -0.005602     -0.004154      0.008882
      3.66931      0.90062      6.61177        -0.002847     -0.003777     -0.008518
      4.51453      3.40667      6.95546        -0.011412     -0.000574     -0.007681
     -4.63873     -1.81275      8.16746        -0.012783     -0.005637     -0.002041
     -1.89986     -0.23798      8.19618        -0.014767      0.002990     -0.004004
     -1.89310     -0.29573     11.35620        -0.013346      0.007873     -0.009348
     -0.69129      5.04711      6.40001        -0.006218     -0.007291     -0.004559
     -0.58443      1.93896      6.49082        -0.002269     -0.007757     -0.002930
     -0.55212      1.96838      3.32016        -0.004005     -0.002066     -0.006115
      0.71547     -1.93101      8.20335        -0.011318      0.000670      0.001383
      0.74450     -1.92710     11.41503        -0.013930      0.001650     -0.003433
      0.84842     -5.00592      8.31113        -0.012901     -0.002065      0.004322
      2.03382      0.25281      3.40176        -0.007249     -0.010983     -0.000385
      4.90329      1.88045      6.46766        -0.007793     -0.001222     -0.004570
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84210259 eV

  ML energy  without entropy=     -320.84210259  ML energy(sigma->0) =     -320.84210259

      MLFF:  cpu time      0.0097: real time      0.0175
     LOOP+:  cpu time      0.0097: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.88670195 E(eV): -.32084210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1554  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30370   -14.27665   -14.28612     0.40262    -0.86390    -0.64125
  in kB     -28.48338   -28.42950   -28.44835     0.80176    -1.72031    -1.27694
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.483     -28.429     -28.448       0.802      -1.720      -1.277
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08683      0.24594      6.50628        -0.003095     -0.009708     -0.000922
      0.52306     -3.94571      4.80655         0.053158      0.022113      0.012049
      1.67906     -3.18179      4.75885         0.075406     -0.012410      0.027957
      1.48437     -2.03953      4.80396         0.021949     -0.001512      0.006000
     -1.78832      3.45650      8.69374         0.019119     -0.004090      0.007487
      2.29157     -3.44134      5.63798         0.014908     -0.007732      0.008178
     -5.05957     -1.70180      9.73659        -0.008913     -0.010989     -0.001086
     -4.24329     -3.35256      7.83181        -0.004002     -0.001680     -0.006927
     -3.36989     -0.84407      7.87592        -0.008443     -0.000485      0.002590
     -1.79532      0.15604      9.78648        -0.007111      0.009463     -0.003930
     -1.78445      1.36934      2.46314        -0.008120      0.000950      0.003559
     -1.75036      1.14266      7.34376        -0.007575     -0.002337     -0.008476
     -0.91405      1.81356      4.89872         0.004631      0.001618     -0.002083
     -0.81141      3.51340      6.93530         0.007859     -0.003923      0.000969
     -0.76113     -1.32481      7.79834        -0.006729      0.001145      0.004310
     -0.54326     -1.02957     11.87143        -0.007724      0.003551     -0.005920
     -0.43136     -4.57536      4.77746         0.036572      0.081300     -0.001544
      0.68396     -3.50097      7.70051        -0.011161     -0.000655      0.006334
      0.82644      5.57414      6.66314        -0.005278      0.002299     -0.008362
      0.78472      1.15461      2.90949        -0.004116     -0.006343     -0.000845
      0.90149     -1.83724      9.81132         0.000242      0.005399     -0.000548
      0.87883      1.44887      6.87688        -0.005012     -0.011223      0.004487
      1.46606     -4.94410      9.80563         0.001529     -0.002786     -0.000816
      1.90962     -1.19153      7.46288        -0.003944     -0.006207     -0.002190
      1.76622     -0.38366      4.86294         0.003405     -0.009564     -0.000122
     -2.11621      1.08007     12.20312        -0.010002      0.003792     -0.004645
      2.06599     -1.31192     12.15036        -0.009629     -0.002140      0.003229
     -1.76644      5.90388      7.25158        -0.001741     -0.005531      0.000248
      3.36736      1.17829      3.38174        -0.005577     -0.004156      0.008743
      3.66929      0.90060      6.61171        -0.002839     -0.003769     -0.008401
      4.51445      3.40667      6.95540        -0.011386     -0.000572     -0.007660
     -4.63879     -1.81277      8.16745        -0.012744     -0.005655     -0.002039
     -1.89992     -0.23797      8.19616        -0.014742      0.002990     -0.003999
     -1.89316     -0.29569     11.35616        -0.013303      0.007876     -0.009333
     -0.69132      5.04708      6.39999        -0.006209     -0.007284     -0.004554
     -0.58444      1.93893      6.49081        -0.002300     -0.007738     -0.002920
     -0.55214      1.96838      3.32013        -0.003994     -0.002074     -0.006089
      0.71543     -1.93101      8.20336        -0.011319      0.000673      0.001381
      0.74445     -1.92709     11.41501        -0.013909      0.001646     -0.003419
      0.84836     -5.00593      8.31114        -0.012866     -0.002062      0.004262
      2.03380      0.25277      3.40176        -0.007204     -0.010967     -0.000417
      4.90326      1.88044      6.46765        -0.007791     -0.001222     -0.004536
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84233177 eV

  ML energy  without entropy=     -320.84233177  ML energy(sigma->0) =     -320.84233177

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.88855173 E(eV): -.32084233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1555  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30412   -14.27739   -14.28371     0.40391    -0.86294    -0.64159
  in kB     -28.48421   -28.43097   -28.44357     0.80432    -1.71840    -1.27762
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.484     -28.431     -28.444       0.804      -1.718      -1.278
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08682      0.24590      6.50627        -0.003077     -0.009678     -0.000876
      0.52356     -3.94550      4.80667         0.053073      0.022051      0.012029
      1.67978     -3.18192      4.75911         0.075158     -0.012252      0.027925
      1.48522     -2.03959      4.80419         0.021851     -0.001482      0.005980
     -1.78759      3.45634      8.69402         0.019079     -0.004044      0.007489
      2.29215     -3.44164      5.63829         0.014849     -0.007644      0.008182
     -5.05963     -1.70188      9.73658        -0.008902     -0.010987     -0.001087
     -4.24332     -3.35257      7.83176        -0.003961     -0.001688     -0.006908
     -3.36995     -0.84407      7.87594        -0.008422     -0.000488      0.002591
     -1.79537      0.15611      9.78645        -0.007076      0.009440     -0.003925
     -1.78451      1.36934      2.46316        -0.008077      0.000957      0.003518
     -1.75042      1.14264      7.34370        -0.007581     -0.002320     -0.008450
     -0.91401      1.81358      4.89871         0.004579      0.001621     -0.002077
     -0.81135      3.51337      6.93531         0.007861     -0.003914      0.000976
     -0.76117     -1.32480      7.79837        -0.006719      0.001152      0.004280
     -0.54332     -1.02955     11.87139        -0.007712      0.003538     -0.005896
     -0.43111     -4.57477      4.77745         0.036681      0.080933     -0.001551
      0.68388     -3.50097      7.70056        -0.011138     -0.000648      0.006315
      0.82641      5.57415      6.66308        -0.005282      0.002332     -0.008350
      0.78469      1.15457      2.90948        -0.004119     -0.006358     -0.000824
      0.90149     -1.83720      9.81131         0.000215      0.005394     -0.000546
      0.87879      1.44879      6.87691        -0.005026     -0.011219      0.004464
      1.46607     -4.94412      9.80563         0.001459     -0.002803     -0.000818
      1.90959     -1.19157      7.46286        -0.003942     -0.006209     -0.002191
      1.76624     -0.38373      4.86294         0.003449     -0.009498     -0.000114
     -2.11628      1.08009     12.20308        -0.009933      0.003800     -0.004633
      2.06592     -1.31193     12.15038        -0.009599     -0.002154      0.003214
     -1.76645      5.90384      7.25159        -0.001761     -0.005548      0.000248
      3.36732      1.17826      3.38181        -0.005553     -0.004157      0.008605
      3.66927      0.90057      6.61165        -0.002832     -0.003761     -0.008285
      4.51437      3.40666      6.95535        -0.011360     -0.000570     -0.007640
     -4.63884     -1.81279      8.16744        -0.012705     -0.005672     -0.002036
     -1.89998     -0.23796      8.19614        -0.014718      0.002991     -0.003993
     -1.89321     -0.29566     11.35613        -0.013259      0.007878     -0.009318
     -0.69134      5.04705      6.39997        -0.006199     -0.007277     -0.004549
     -0.58445      1.93889      6.49079        -0.002331     -0.007720     -0.002910
     -0.55216      1.96837      3.32011        -0.003982     -0.002081     -0.006062
      0.71538     -1.93101      8.20336        -0.011319      0.000676      0.001380
      0.74439     -1.92708     11.41500        -0.013888      0.001641     -0.003406
      0.84831     -5.00594      8.31116        -0.012832     -0.002059      0.004202
      2.03377      0.25272      3.40176        -0.007160     -0.010951     -0.000449
      4.90323      1.88044      6.46763        -0.007789     -0.001222     -0.004502
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84256017 eV

  ML energy  without entropy=     -320.84256017  ML energy(sigma->0) =     -320.84256017

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.89040036 E(eV): -.32084256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1556  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30454   -14.27811   -14.28131     0.40520    -0.86199    -0.64193
  in kB     -28.48503   -28.43241   -28.43879     0.80689    -1.71651    -1.27829
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.485     -28.432     -28.439       0.807      -1.717      -1.278
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08680      0.24586      6.50627        -0.003060     -0.009648     -0.000831
      0.52407     -3.94529      4.80678         0.052988      0.021988      0.012009
      1.68050     -3.18204      4.75938         0.074913     -0.012094      0.027892
      1.48606     -2.03964      4.80442         0.021754     -0.001452      0.005960
     -1.78686      3.45618      8.69431         0.019039     -0.003999      0.007491
      2.29272     -3.44194      5.63861         0.014790     -0.007555      0.008185
     -5.05970     -1.70196      9.73658        -0.008890     -0.010985     -0.001089
     -4.24335     -3.35258      7.83171        -0.003920     -0.001696     -0.006888
     -3.37001     -0.84408      7.87596        -0.008403     -0.000491      0.002592
     -1.79542      0.15618      9.78642        -0.007041      0.009417     -0.003921
     -1.78457      1.36935      2.46319        -0.008034      0.000964      0.003477
     -1.75047      1.14262      7.34364        -0.007586     -0.002304     -0.008424
     -0.91398      1.81359      4.89869         0.004528      0.001624     -0.002072
     -0.81130      3.51334      6.93532         0.007863     -0.003905      0.000983
     -0.76122     -1.32480      7.79840        -0.006709      0.001158      0.004250
     -0.54337     -1.02952     11.87134        -0.007700      0.003525     -0.005872
     -0.43084     -4.57419      4.77744         0.036787      0.080567     -0.001557
      0.68380     -3.50098      7.70060        -0.011114     -0.000640      0.006295
      0.82637      5.57417      6.66302        -0.005286      0.002365     -0.008338
      0.78466      1.15452      2.90948        -0.004121     -0.006372     -0.000803
      0.90149     -1.83717      9.81131         0.000188      0.005390     -0.000544
      0.87876      1.44871      6.87695        -0.005040     -0.011215      0.004441
      1.46608     -4.94414      9.80562         0.001390     -0.002820     -0.000820
      1.90957     -1.19162      7.46284        -0.003940     -0.006211     -0.002192
      1.76626     -0.38379      4.86294         0.003493     -0.009432     -0.000107
     -2.11636      1.08012     12.20305        -0.009865      0.003807     -0.004621
      2.06585     -1.31195     12.15041        -0.009569     -0.002168      0.003198
     -1.76647      5.90380      7.25159        -0.001782     -0.005565      0.000248
      3.36728      1.17824      3.38187        -0.005529     -0.004159      0.008468
      3.66925      0.90054      6.61159        -0.002824     -0.003752     -0.008170
      4.51429      3.40666      6.95529        -0.011334     -0.000567     -0.007619
     -4.63889     -1.81281      8.16743        -0.012667     -0.005689     -0.002034
     -1.90004     -0.23794      8.19613        -0.014693      0.002992     -0.003988
     -1.89327     -0.29563     11.35609        -0.013215      0.007881     -0.009303
     -0.69137      5.04702      6.39995        -0.006190     -0.007270     -0.004543
     -0.58446      1.93886      6.49078        -0.002362     -0.007701     -0.002900
     -0.55217      1.96836      3.32008        -0.003971     -0.002089     -0.006035
      0.71534     -1.93100      8.20337        -0.011319      0.000679      0.001378
      0.74433     -1.92708     11.41499        -0.013867      0.001636     -0.003393
      0.84826     -5.00595      8.31118        -0.012797     -0.002056      0.004142
      2.03374      0.25268      3.40176        -0.007117     -0.010935     -0.000481
      4.90320      1.88043      6.46761        -0.007787     -0.001223     -0.004468
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84278778 eV

  ML energy  without entropy=     -320.84278778  ML energy(sigma->0) =     -320.84278778

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.89224782 E(eV): -.32084279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1557  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30494   -14.27883   -14.27892     0.40650    -0.86104    -0.64227
  in kB     -28.48584   -28.43384   -28.43402     0.80947    -1.71461    -1.27897
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.486     -28.434     -28.434       0.809      -1.715      -1.279
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08679      0.24582      6.50627        -0.003044     -0.009619     -0.000785
      0.52458     -3.94508      4.80690         0.052903      0.021924      0.011989
      1.68122     -3.18215      4.75965         0.074668     -0.011935      0.027859
      1.48690     -2.03970      4.80465         0.021657     -0.001423      0.005940
     -1.78612      3.45603      8.69460         0.019000     -0.003955      0.007492
      2.29329     -3.44224      5.63892         0.014732     -0.007468      0.008187
     -5.05976     -1.70204      9.73657        -0.008879     -0.010982     -0.001090
     -4.24338     -3.35260      7.83166        -0.003879     -0.001703     -0.006868
     -3.37007     -0.84408      7.87597        -0.008384     -0.000494      0.002593
     -1.79547      0.15625      9.78640        -0.007006      0.009394     -0.003916
     -1.78463      1.36936      2.46321        -0.007992      0.000971      0.003437
     -1.75053      1.14261      7.34358        -0.007591     -0.002287     -0.008397
     -0.91395      1.81360      4.89868         0.004478      0.001627     -0.002066
     -0.81124      3.51331      6.93532         0.007865     -0.003895      0.000990
     -0.76127     -1.32479      7.79843        -0.006699      0.001164      0.004220
     -0.54343     -1.02950     11.87130        -0.007687      0.003511     -0.005848
     -0.43058     -4.57360      4.77742         0.036892      0.080201     -0.001564
      0.68372     -3.50098      7.70065        -0.011091     -0.000633      0.006276
      0.82633      5.57419      6.66296        -0.005290      0.002398     -0.008325
      0.78463      1.15448      2.90947        -0.004124     -0.006385     -0.000783
      0.90149     -1.83713      9.81131         0.000161      0.005385     -0.000542
      0.87872      1.44863      6.87698        -0.005054     -0.011210      0.004418
      1.46609     -4.94416      9.80561         0.001321     -0.002837     -0.000822
      1.90954     -1.19166      7.46283        -0.003938     -0.006213     -0.002194
      1.76629     -0.38386      4.86294         0.003536     -0.009366     -0.000099
     -2.11643      1.08015     12.20302        -0.009797      0.003815     -0.004608
      2.06578     -1.31196     12.15043        -0.009538     -0.002182      0.003183
     -1.76648      5.90376      7.25159        -0.001802     -0.005582      0.000248
      3.36724      1.17821      3.38194        -0.005505     -0.004160      0.008331
      3.66923      0.90051      6.61153        -0.002817     -0.003743     -0.008055
      4.51420      3.40665      6.95524        -0.011308     -0.000565     -0.007598
     -4.63894     -1.81284      8.16742        -0.012627     -0.005705     -0.002031
     -1.90010     -0.23793      8.19611        -0.014667      0.002994     -0.003982
     -1.89332     -0.29560     11.35605        -0.013172      0.007883     -0.009287
     -0.69139      5.04699      6.39994        -0.006180     -0.007263     -0.004538
     -0.58447      1.93883      6.49077        -0.002392     -0.007683     -0.002890
     -0.55219      1.96835      3.32006        -0.003960     -0.002097     -0.006009
      0.71529     -1.93100      8.20337        -0.011319      0.000681      0.001377
      0.74428     -1.92707     11.41497        -0.013846      0.001631     -0.003380
      0.84821     -5.00596      8.31120        -0.012762     -0.002052      0.004083
      2.03371      0.25263      3.40176        -0.007074     -0.010919     -0.000513
      4.90316      1.88043      6.46759        -0.007786     -0.001223     -0.004434
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84301462 eV

  ML energy  without entropy=     -320.84301462  ML energy(sigma->0) =     -320.84301462

      MLFF:  cpu time      0.0154: real time      0.0169
     LOOP+:  cpu time      0.0154: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.89409414 E(eV): -.32084301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1558  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30534   -14.27953   -14.27652     0.40779    -0.86009    -0.64261
  in kB     -28.48662   -28.43523   -28.42925     0.81204    -1.71273    -1.27964
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.486     -28.435     -28.429       0.812      -1.713      -1.280
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08678      0.24578      6.50626        -0.003028     -0.009589     -0.000740
      0.52509     -3.94486      4.80701         0.052819      0.021860      0.011968
      1.68195     -3.18227      4.75991         0.074425     -0.011778      0.027826
      1.48774     -2.03976      4.80488         0.021561     -0.001395      0.005920
     -1.78539      3.45587      8.69488         0.018960     -0.003911      0.007493
      2.29386     -3.44253      5.63923         0.014674     -0.007381      0.008190
     -5.05982     -1.70212      9.73656        -0.008867     -0.010980     -0.001092
     -4.24341     -3.35261      7.83161        -0.003838     -0.001710     -0.006848
     -3.37013     -0.84408      7.87599        -0.008366     -0.000497      0.002594
     -1.79552      0.15632      9.78637        -0.006971      0.009371     -0.003911
     -1.78469      1.36936      2.46324        -0.007949      0.000978      0.003397
     -1.75058      1.14259      7.34352        -0.007596     -0.002271     -0.008371
     -0.91391      1.81361      4.89866         0.004427      0.001629     -0.002061
     -0.81118      3.51328      6.93533         0.007866     -0.003886      0.000997
     -0.76132     -1.32478      7.79846        -0.006689      0.001171      0.004191
     -0.54348     -1.02947     11.87126        -0.007675      0.003498     -0.005824
     -0.43032     -4.57302      4.77741         0.036995      0.079836     -0.001570
      0.68364     -3.50099      7.70069        -0.011068     -0.000625      0.006257
      0.82629      5.57420      6.66290        -0.005294      0.002431     -0.008313
      0.78460      1.15443      2.90947        -0.004126     -0.006398     -0.000763
      0.90150     -1.83709      9.81130         0.000134      0.005380     -0.000541
      0.87868      1.44855      6.87701        -0.005068     -0.011205      0.004396
      1.46610     -4.94418      9.80561         0.001252     -0.002854     -0.000823
      1.90951     -1.19171      7.46281        -0.003937     -0.006214     -0.002195
      1.76631     -0.38393      4.86294         0.003578     -0.009300     -0.000092
     -2.11650      1.08018     12.20298        -0.009729      0.003822     -0.004596
      2.06571     -1.31198     12.15045        -0.009508     -0.002196      0.003168
     -1.76649      5.90372      7.25159        -0.001823     -0.005599      0.000249
      3.36720      1.17818      3.38200        -0.005480     -0.004161      0.008195
      3.66921      0.90049      6.61147        -0.002810     -0.003735     -0.007941
      4.51412      3.40665      6.95518        -0.011282     -0.000563     -0.007578
     -4.63899     -1.81286      8.16741        -0.012588     -0.005721     -0.002028
     -1.90016     -0.23792      8.19610        -0.014641      0.002995     -0.003976
     -1.89338     -0.29556     11.35601        -0.013128      0.007886     -0.009272
     -0.69142      5.04696      6.39992        -0.006171     -0.007256     -0.004532
     -0.58448      1.93880      6.49076        -0.002423     -0.007664     -0.002879
     -0.55221      1.96834      3.32003        -0.003949     -0.002104     -0.005983
      0.71524     -1.93100      8.20338        -0.011320      0.000684      0.001375
      0.74422     -1.92706     11.41496        -0.013824      0.001625     -0.003367
      0.84815     -5.00596      8.31121        -0.012728     -0.002049      0.004024
      2.03368      0.25259      3.40175        -0.007031     -0.010902     -0.000545
      4.90313      1.88042      6.46757        -0.007784     -0.001224     -0.004400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84324067 eV

  ML energy  without entropy=     -320.84324067  ML energy(sigma->0) =     -320.84324067

      MLFF:  cpu time      0.0167: real time      0.0206
     LOOP+:  cpu time      0.0167: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.89593930 E(eV): -.32084324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1559  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30572   -14.28022   -14.27413     0.40909    -0.85915    -0.64294
  in kB     -28.48740   -28.43661   -28.42449     0.81463    -1.71085    -1.28031
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.487     -28.436     -28.424       0.815      -1.711      -1.280
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08676      0.24573      6.50626        -0.003012     -0.009559     -0.000696
      0.52560     -3.94465      4.80713         0.052734      0.021796      0.011947
      1.68267     -3.18239      4.76018         0.074183     -0.011621      0.027792
      1.48858     -2.03982      4.80511         0.021465     -0.001367      0.005900
     -1.78466      3.45572      8.69517         0.018920     -0.003868      0.007495
      2.29443     -3.44282      5.63955         0.014616     -0.007294      0.008193
     -5.05989     -1.70220      9.73655        -0.008855     -0.010977     -0.001093
     -4.24344     -3.35262      7.83156        -0.003798     -0.001717     -0.006828
     -3.37019     -0.84409      7.87601        -0.008349     -0.000501      0.002595
     -1.79558      0.15638      9.78634        -0.006936      0.009347     -0.003906
     -1.78475      1.36937      2.46326        -0.007907      0.000985      0.003357
     -1.75064      1.14257      7.34346        -0.007601     -0.002254     -0.008345
     -0.91388      1.81362      4.89865         0.004378      0.001632     -0.002055
     -0.81113      3.51326      6.93534         0.007868     -0.003876      0.001004
     -0.76137     -1.32477      7.79850        -0.006679      0.001177      0.004161
     -0.54354     -1.02944     11.87122        -0.007662      0.003484     -0.005799
     -0.43005     -4.57244      4.77740         0.037097      0.079471     -0.001577
      0.68356     -3.50099      7.70074        -0.011044     -0.000618      0.006238
      0.82625      5.57422      6.66284        -0.005298      0.002463     -0.008300
      0.78457      1.15438      2.90946        -0.004129     -0.006410     -0.000744
      0.90150     -1.83705      9.81130         0.000108      0.005375     -0.000539
      0.87865      1.44847      6.87704        -0.005082     -0.011200      0.004374
      1.46611     -4.94420      9.80560         0.001184     -0.002870     -0.000825
      1.90948     -1.19175      7.46280        -0.003935     -0.006216     -0.002196
      1.76634     -0.38400      4.86294         0.003619     -0.009235     -0.000085
     -2.11657      1.08020     12.20295        -0.009662      0.003829     -0.004584
      2.06564     -1.31199     12.15048        -0.009478     -0.002210      0.003153
     -1.76650      5.90368      7.25159        -0.001843     -0.005616      0.000249
      3.36716      1.17815      3.38206        -0.005456     -0.004163      0.008060
      3.66919      0.90046      6.61141        -0.002804     -0.003726     -0.007827
      4.51404      3.40665      6.95513        -0.011256     -0.000560     -0.007557
     -4.63905     -1.81288      8.16741        -0.012548     -0.005736     -0.002025
     -1.90023     -0.23791      8.19608        -0.014615      0.002997     -0.003970
     -1.89343     -0.29553     11.35597        -0.013084      0.007888     -0.009256
     -0.69144      5.04693      6.39990        -0.006162     -0.007248     -0.004526
     -0.58449      1.93877      6.49075        -0.002453     -0.007645     -0.002869
     -0.55222      1.96833      3.32001        -0.003938     -0.002111     -0.005957
      0.71520     -1.93100      8.20339        -0.011319      0.000687      0.001373
      0.74416     -1.92706     11.41494        -0.013803      0.001620     -0.003354
      0.84810     -5.00597      8.31123        -0.012694     -0.002046      0.003965
      2.03365      0.25254      3.40175        -0.006989     -0.010885     -0.000576
      4.90310      1.88042      6.46755        -0.007782     -0.001224     -0.004366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84346595 eV

  ML energy  without entropy=     -320.84346595  ML energy(sigma->0) =     -320.84346595

      MLFF:  cpu time      0.0177: real time      0.0179
     LOOP+:  cpu time      0.0177: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.89778333 E(eV): -.32084347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1560  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30611   -14.28090   -14.27174     0.41039    -0.85821    -0.64328
  in kB     -28.48816   -28.43796   -28.41973     0.81722    -1.70899    -1.28098
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.488     -28.438     -28.420       0.817      -1.709      -1.281
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08675      0.24569      6.50626        -0.002996     -0.009529     -0.000652
      0.52611     -3.94444      4.80724         0.052649      0.021732      0.011926
      1.68339     -3.18250      4.76045         0.073943     -0.011466      0.027758
      1.48942     -2.03987      4.80534         0.021370     -0.001339      0.005879
     -1.78392      3.45556      8.69546         0.018881     -0.003825      0.007496
      2.29500     -3.44311      5.63987         0.014559     -0.007209      0.008195
     -5.05995     -1.70228      9.73654        -0.008843     -0.010974     -0.001095
     -4.24347     -3.35263      7.83151        -0.003758     -0.001723     -0.006808
     -3.37025     -0.84409      7.87603        -0.008332     -0.000505      0.002596
     -1.79563      0.15645      9.78631        -0.006901      0.009324     -0.003900
     -1.78480      1.36938      2.46329        -0.007865      0.000992      0.003317
     -1.75069      1.14256      7.34340        -0.007606     -0.002237     -0.008318
     -0.91385      1.81363      4.89863         0.004328      0.001635     -0.002050
     -0.81107      3.51323      6.93534         0.007869     -0.003866      0.001011
     -0.76142     -1.32476      7.79853        -0.006669      0.001183      0.004131
     -0.54359     -1.02942     11.87117        -0.007650      0.003470     -0.005775
     -0.42979     -4.57186      4.77739         0.037197      0.079108     -0.001584
      0.68348     -3.50100      7.70079        -0.011021     -0.000611      0.006218
      0.82621      5.57424      6.66278        -0.005302      0.002496     -0.008287
      0.78454      1.15434      2.90945        -0.004131     -0.006422     -0.000724
      0.90150     -1.83701      9.81129         0.000081      0.005371     -0.000537
      0.87861      1.44839      6.87707        -0.005095     -0.011195      0.004352
      1.46612     -4.94422      9.80560         0.001116     -0.002887     -0.000826
      1.90945     -1.19180      7.46278        -0.003933     -0.006217     -0.002197
      1.76636     -0.38407      4.86294         0.003660     -0.009170     -0.000078
     -2.11664      1.08023     12.20292        -0.009594      0.003837     -0.004571
      2.06558     -1.31201     12.15050        -0.009448     -0.002224      0.003137
     -1.76652      5.90364      7.25160        -0.001864     -0.005632      0.000249
      3.36712      1.17812      3.38212        -0.005432     -0.004164      0.007926
      3.66917      0.90043      6.61135        -0.002797     -0.003717     -0.007714
      4.51396      3.40664      6.95507        -0.011230     -0.000558     -0.007536
     -4.63910     -1.81291      8.16740        -0.012508     -0.005750     -0.002023
     -1.90029     -0.23789      8.19606        -0.014588      0.002998     -0.003964
     -1.89348     -0.29550     11.35593        -0.013040      0.007890     -0.009240
     -0.69147      5.04690      6.39988        -0.006152     -0.007240     -0.004519
     -0.58450      1.93874      6.49073        -0.002483     -0.007627     -0.002858
     -0.55224      1.96832      3.31999        -0.003927     -0.002118     -0.005931
      0.71515     -1.93099      8.20339        -0.011319      0.000690      0.001371
      0.74411     -1.92705     11.41493        -0.013781      0.001615     -0.003341
      0.84805     -5.00598      8.31125        -0.012659     -0.002043      0.003907
      2.03362      0.25250      3.40175        -0.006947     -0.010868     -0.000608
      4.90307      1.88041      6.46753        -0.007781     -0.001225     -0.004333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84369047 eV

  ML energy  without entropy=     -320.84369047  ML energy(sigma->0) =     -320.84369047

      MLFF:  cpu time      0.0155: real time      0.0272
     LOOP+:  cpu time      0.0155: real time      0.0272

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.89962623 E(eV): -.32084369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1561  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30651   -14.28156   -14.26937     0.41168    -0.85728    -0.64363
  in kB     -28.48896   -28.43929   -28.41501     0.81979    -1.70713    -1.28168
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.489     -28.439     -28.415       0.820      -1.707      -1.282
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08674      0.24565      6.50625        -0.002981     -0.009500     -0.000608
      0.52662     -3.94423      4.80736         0.052565      0.021667      0.011905
      1.68411     -3.18262      4.76072         0.073703     -0.011311      0.027723
      1.49025     -2.03993      4.80557         0.021275     -0.001311      0.005859
     -1.78319      3.45541      8.69575         0.018841     -0.003783      0.007498
      2.29557     -3.44340      5.64018         0.014502     -0.007124      0.008198
     -5.06002     -1.70236      9.73654        -0.008831     -0.010971     -0.001096
     -4.24349     -3.35264      7.83146        -0.003718     -0.001730     -0.006788
     -3.37031     -0.84409      7.87605        -0.008315     -0.000509      0.002597
     -1.79568      0.15652      9.78628        -0.006865      0.009300     -0.003895
     -1.78486      1.36938      2.46331        -0.007820      0.001000      0.003281
     -1.75075      1.14254      7.34334        -0.007610     -0.002220     -0.008292
     -0.91381      1.81365      4.89862         0.004279      0.001637     -0.002044
     -0.81101      3.51320      6.93535         0.007870     -0.003856      0.001018
     -0.76146     -1.32475      7.79856        -0.006659      0.001189      0.004102
     -0.54365     -1.02939     11.87113        -0.007637      0.003457     -0.005751
     -0.42952     -4.57128      4.77738         0.037296      0.078745     -0.001590
      0.68340     -3.50100      7.70083        -0.010997     -0.000604      0.006199
      0.82618      5.57425      6.66272        -0.005306      0.002528     -0.008274
      0.78451      1.15429      2.90945        -0.004133     -0.006434     -0.000706
      0.90150     -1.83697      9.81129         0.000055      0.005366     -0.000536
      0.87857      1.44831      6.87711        -0.005109     -0.011189      0.004330
      1.46613     -4.94424      9.80559         0.001049     -0.002903     -0.000828
      1.90942     -1.19184      7.46277        -0.003931     -0.006218     -0.002198
      1.76639     -0.38414      4.86294         0.003701     -0.009105     -0.000072
     -2.11671      1.08026     12.20288        -0.009527      0.003844     -0.004559
      2.06551     -1.31203     12.15052        -0.009418     -0.002238      0.003122
     -1.76653      5.90360      7.25160        -0.001884     -0.005648      0.000249
      3.36708      1.17809      3.38218        -0.005408     -0.004165      0.007792
      3.66915      0.90041      6.61129        -0.002791     -0.003708     -0.007602
      4.51388      3.40664      6.95502        -0.011208     -0.000557     -0.007518
     -4.63915     -1.81293      8.16739        -0.012469     -0.005764     -0.002020
     -1.90035     -0.23788      8.19605        -0.014561      0.003000     -0.003958
     -1.89354     -0.29547     11.35590        -0.012997      0.007891     -0.009224
     -0.69150      5.04687      6.39986        -0.006143     -0.007232     -0.004513
     -0.58451      1.93870      6.49072        -0.002513     -0.007608     -0.002848
     -0.55225      1.96832      3.31996        -0.003916     -0.002125     -0.005905
      0.71510     -1.93099      8.20340        -0.011319      0.000692      0.001368
      0.74405     -1.92704     11.41492        -0.013759      0.001610     -0.003328
      0.84800     -5.00599      8.31126        -0.012625     -0.002039      0.003849
      2.03359      0.25245      3.40175        -0.006905     -0.010850     -0.000640
      4.90304      1.88041      6.46752        -0.007779     -0.001225     -0.004299
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84391422 eV

  ML energy  without entropy=     -320.84391422  ML energy(sigma->0) =     -320.84391422

      MLFF:  cpu time      0.0147: real time      0.0149
     LOOP+:  cpu time      0.0147: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.90146800 E(eV): -.32084391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1562  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30687   -14.28222   -14.26699     0.41298    -0.85635    -0.64396
  in kB     -28.48969   -28.44059   -28.41027     0.82238    -1.70528    -1.28234
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.489     -28.440     -28.410       0.822      -1.705      -1.282
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08672      0.24561      6.50625        -0.002967     -0.009470     -0.000565
      0.52713     -3.94402      4.80747         0.052480      0.021602      0.011884
      1.68483     -3.18273      4.76099         0.073465     -0.011159      0.027687
      1.49109     -2.03998      4.80580         0.021180     -0.001283      0.005838
     -1.78246      3.45526      8.69604         0.018802     -0.003741      0.007499
      2.29614     -3.44368      5.64050         0.014445     -0.007039      0.008200
     -5.06008     -1.70244      9.73653        -0.008819     -0.010968     -0.001097
     -4.24352     -3.35266      7.83141        -0.003678     -0.001736     -0.006768
     -3.37037     -0.84410      7.87607        -0.008298     -0.000513      0.002599
     -1.79573      0.15659      9.78625        -0.006830      0.009277     -0.003889
     -1.78492      1.36939      2.46334        -0.007779      0.001006      0.003242
     -1.75080      1.14252      7.34328        -0.007615     -0.002203     -0.008265
     -0.91378      1.81366      4.89860         0.004230      0.001640     -0.002039
     -0.81096      3.51317      6.93536         0.007871     -0.003847      0.001025
     -0.76151     -1.32475      7.79859        -0.006649      0.001195      0.004072
     -0.54371     -1.02937     11.87109        -0.007624      0.003443     -0.005727
     -0.42925     -4.57070      4.77737         0.037394      0.078383     -0.001597
      0.68332     -3.50101      7.70088        -0.010974     -0.000596      0.006180
      0.82614      5.57427      6.66266        -0.005309      0.002560     -0.008261
      0.78448      1.15425      2.90944        -0.004135     -0.006445     -0.000687
      0.90150     -1.83693      9.81129         0.000028      0.005361     -0.000534
      0.87854      1.44823      6.87714        -0.005122     -0.011183      0.004309
      1.46614     -4.94426      9.80558         0.000981     -0.002919     -0.000829
      1.90940     -1.19189      7.46275        -0.003930     -0.006219     -0.002200
      1.76642     -0.38420      4.86294         0.003741     -0.009040     -0.000065
     -2.11678      1.08029     12.20285        -0.009460      0.003851     -0.004546
      2.06544     -1.31204     12.15054        -0.009387     -0.002251      0.003107
     -1.76654      5.90356      7.25160        -0.001905     -0.005664      0.000248
      3.36704      1.17805      3.38224        -0.005385     -0.004166      0.007659
      3.66913      0.90038      6.61123        -0.002785     -0.003699     -0.007490
      4.51379      3.40663      6.95496        -0.011181     -0.000555     -0.007497
     -4.63920     -1.81295      8.16738        -0.012429     -0.005778     -0.002016
     -1.90041     -0.23787      8.19603        -0.014534      0.003002     -0.003951
     -1.89359     -0.29543     11.35586        -0.012953      0.007893     -0.009208
     -0.69152      5.04684      6.39984        -0.006134     -0.007223     -0.004507
     -0.58452      1.93867      6.49071        -0.002543     -0.007589     -0.002837
     -0.55227      1.96831      3.31994        -0.003905     -0.002131     -0.005879
      0.71506     -1.93099      8.20340        -0.011318      0.000695      0.001366
      0.74399     -1.92704     11.41490        -0.013737      0.001605     -0.003315
      0.84794     -5.00600      8.31128        -0.012591     -0.002036      0.003791
      2.03356      0.25241      3.40175        -0.006864     -0.010833     -0.000671
      4.90300      1.88040      6.46750        -0.007778     -0.001226     -0.004266
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84413720 eV

  ML energy  without entropy=     -320.84413720  ML energy(sigma->0) =     -320.84413720

      MLFF:  cpu time      0.0127: real time      0.0171
     LOOP+:  cpu time      0.0127: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.90330865 E(eV): -.32084414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1563  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30724   -14.28286   -14.26461     0.41429    -0.85542    -0.64430
  in kB     -28.49041   -28.44186   -28.40553     0.82498    -1.70343    -1.28301
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.45 kB
  Total+kin.   -28.490     -28.442     -28.405       0.825      -1.703      -1.283
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08671      0.24557      6.50625        -0.002952     -0.009440     -0.000523
      0.52764     -3.94381      4.80759         0.052395      0.021537      0.011862
      1.68555     -3.18284      4.76126         0.073228     -0.011008      0.027651
      1.49192     -2.04003      4.80603         0.021086     -0.001255      0.005818
     -1.78172      3.45511      8.69633         0.018763     -0.003699      0.007500
      2.29670     -3.44396      5.64082         0.014389     -0.006955      0.008202
     -5.06015     -1.70252      9.73652        -0.008807     -0.010964     -0.001098
     -4.24355     -3.35267      7.83136        -0.003638     -0.001742     -0.006748
     -3.37043     -0.84410      7.87609        -0.008281     -0.000516      0.002600
     -1.79578      0.15666      9.78623        -0.006794      0.009253     -0.003884
     -1.78498      1.36940      2.46336        -0.007739      0.001013      0.003203
     -1.75086      1.14251      7.34322        -0.007619     -0.002186     -0.008239
     -0.91375      1.81367      4.89859         0.004182      0.001643     -0.002033
     -0.81090      3.51314      6.93537         0.007872     -0.003837      0.001032
     -0.76156     -1.32474      7.79862        -0.006639      0.001202      0.004043
     -0.54376     -1.02934     11.87105        -0.007612      0.003429     -0.005702
     -0.42898     -4.57012      4.77736         0.037491      0.078023     -0.001603
      0.68324     -3.50101      7.70092        -0.010950     -0.000589      0.006161
      0.82610      5.57429      6.66260        -0.005313      0.002592     -0.008247
      0.78445      1.15420      2.90944        -0.004137     -0.006456     -0.000669
      0.90150     -1.83689      9.81128         0.000002      0.005355     -0.000533
      0.87850      1.44814      6.87717        -0.005136     -0.011177      0.004288
      1.46615     -4.94428      9.80558         0.000914     -0.002935     -0.000830
      1.90937     -1.19193      7.46273        -0.003928     -0.006220     -0.002201
      1.76644     -0.38427      4.86294         0.003780     -0.008976     -0.000059
     -2.11685      1.08031     12.20282        -0.009393      0.003858     -0.004534
      2.06537     -1.31206     12.15057        -0.009357     -0.002265      0.003091
     -1.76656      5.90351      7.25160        -0.001925     -0.005679      0.000248
      3.36700      1.17802      3.38230        -0.005361     -0.004168      0.007527
      3.66911      0.90035      6.61118        -0.002778     -0.003690     -0.007379
      4.51371      3.40663      6.95491        -0.011155     -0.000553     -0.007477
     -4.63926     -1.81298      8.16737        -0.012389     -0.005792     -0.002013
     -1.90047     -0.23786      8.19601        -0.014507      0.003004     -0.003945
     -1.89365     -0.29540     11.35582        -0.012909      0.007894     -0.009191
     -0.69155      5.04681      6.39982        -0.006124     -0.007215     -0.004500
     -0.58453      1.93864      6.49070        -0.002573     -0.007569     -0.002827
     -0.55229      1.96830      3.31991        -0.003894     -0.002137     -0.005853
      0.71501     -1.93098      8.20341        -0.011318      0.000698      0.001364
      0.74393     -1.92703     11.41489        -0.013715      0.001599     -0.003302
      0.84789     -5.00601      8.31130        -0.012556     -0.002033      0.003734
      2.03353      0.25236      3.40174        -0.006824     -0.010815     -0.000702
      4.90297      1.88040      6.46748        -0.007776     -0.001227     -0.004232
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84435943 eV

  ML energy  without entropy=     -320.84435943  ML energy(sigma->0) =     -320.84435943

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.90514818 E(eV): -.32084436E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1564  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30755   -14.28347   -14.26219     0.41556    -0.85453    -0.64458
  in kB     -28.49103   -28.44308   -28.40070     0.82752    -1.70165    -1.28358
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.491     -28.443     -28.401       0.828      -1.702      -1.283
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08670      0.24553      6.50624        -0.002939     -0.009411     -0.000481
      0.52816     -3.94360      4.80771         0.052310      0.021472      0.011840
      1.68627     -3.18295      4.76153         0.072991     -0.010859      0.027615
      1.49275     -2.04008      4.80625         0.020992     -0.001227      0.005797
     -1.78098      3.45496      8.69663         0.018724     -0.003658      0.007501
      2.29727     -3.44424      5.64114         0.014332     -0.006872      0.008204
     -5.06021     -1.70260      9.73651        -0.008794     -0.010961     -0.001099
     -4.24358     -3.35268      7.83131        -0.003599     -0.001748     -0.006727
     -3.37049     -0.84410      7.87611        -0.008263     -0.000520      0.002602
     -1.79583      0.15672      9.78620        -0.006759      0.009230     -0.003878
     -1.78503      1.36941      2.46339        -0.007699      0.001019      0.003164
     -1.75091      1.14249      7.34316        -0.007624     -0.002169     -0.008212
     -0.91372      1.81368      4.89857         0.004134      0.001645     -0.002027
     -0.81084      3.51312      6.93537         0.007881     -0.003832      0.001048
     -0.76161     -1.32473      7.79865        -0.006629      0.001208      0.004013
     -0.54382     -1.02932     11.87101        -0.007599      0.003416     -0.005678
     -0.42870     -4.56954      4.77734         0.037587      0.077663     -0.001610
      0.68316     -3.50102      7.70097        -0.010927     -0.000582      0.006141
      0.82606      5.57431      6.66254        -0.005317      0.002624     -0.008234
      0.78442      1.15415      2.90943        -0.004138     -0.006466     -0.000651
      0.90150     -1.83685      9.81128        -0.000025      0.005350     -0.000531
      0.87846      1.44806      6.87720        -0.005149     -0.011171      0.004267
      1.46616     -4.94431      9.80557         0.000848     -0.002952     -0.000831
      1.90934     -1.19198      7.46272        -0.003926     -0.006221     -0.002202
      1.76647     -0.38434      4.86294         0.003818     -0.008912     -0.000053
     -2.11692      1.08034     12.20278        -0.009326      0.003865     -0.004521
      2.06530     -1.31207     12.15059        -0.009327     -0.002278      0.003076
     -1.76657      5.90347      7.25160        -0.001946     -0.005695      0.000248
      3.36696      1.17799      3.38235        -0.005337     -0.004169      0.007395
      3.66909      0.90032      6.61112        -0.002773     -0.003682     -0.007269
      4.51363      3.40662      6.95485        -0.011129     -0.000550     -0.007456
     -4.63931     -1.81300      8.16736        -0.012350     -0.005805     -0.002010
     -1.90053     -0.23784      8.19600        -0.014480      0.003006     -0.003938
     -1.89370     -0.29537     11.35578        -0.012874      0.007901     -0.009183
     -0.69157      5.04678      6.39980        -0.006115     -0.007206     -0.004493
     -0.58454      1.93861      6.49069        -0.002602     -0.007550     -0.002816
     -0.55230      1.96829      3.31989        -0.003883     -0.002143     -0.005827
      0.71496     -1.93098      8.20341        -0.011317      0.000700      0.001361
      0.74388     -1.92702     11.41487        -0.013693      0.001594     -0.003290
      0.84784     -5.00601      8.31131        -0.012522     -0.002030      0.003677
      2.03350      0.25232      3.40174        -0.006784     -0.010797     -0.000734
      4.90294      1.88039      6.46746        -0.007775     -0.001228     -0.004199
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84458090 eV

  ML energy  without entropy=     -320.84458090  ML energy(sigma->0) =     -320.84458090

      MLFF:  cpu time      0.0101: real time      0.0177
     LOOP+:  cpu time      0.0101: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.90698660 E(eV): -.32084458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1565  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30790   -14.28409   -14.25981     0.41687    -0.85361    -0.64492
  in kB     -28.49173   -28.44431   -28.39597     0.83012    -1.69981    -1.28424
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.491     -28.444     -28.396       0.830      -1.700      -1.284
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08669      0.24549      6.50624        -0.002925     -0.009381     -0.000439
      0.52867     -3.94338      4.80782         0.052226      0.021406      0.011818
      1.68698     -3.18306      4.76180         0.072755     -0.010710      0.027579
      1.49358     -2.04013      4.80648         0.020899     -0.001200      0.005776
     -1.78025      3.45482      8.69692         0.018685     -0.003618      0.007501
      2.29783     -3.44452      5.64146         0.014276     -0.006789      0.008206
     -5.06027     -1.70268      9.73650        -0.008782     -0.010957     -0.001100
     -4.24360     -3.35270      7.83126        -0.003560     -0.001754     -0.006707
     -3.37056     -0.84411      7.87613        -0.008246     -0.000523      0.002603
     -1.79588      0.15679      9.78617        -0.006723      0.009206     -0.003873
     -1.78509      1.36941      2.46341        -0.007659      0.001026      0.003125
     -1.75097      1.14247      7.34310        -0.007628     -0.002153     -0.008185
     -0.91369      1.81369      4.89856         0.004086      0.001648     -0.002021
     -0.81078      3.51309      6.93538         0.007882     -0.003821      0.001054
     -0.76166     -1.32472      7.79868        -0.006619      0.001214      0.003984
     -0.54387     -1.02929     11.87096        -0.007586      0.003402     -0.005654
     -0.42843     -4.56897      4.77733         0.037682      0.077304     -0.001617
      0.68308     -3.50102      7.70101        -0.010903     -0.000575      0.006122
      0.82602      5.57433      6.66248        -0.005321      0.002656     -0.008220
      0.78439      1.15410      2.90943        -0.004140     -0.006476     -0.000634
      0.90150     -1.83681      9.81127        -0.000051      0.005345     -0.000530
      0.87842      1.44798      6.87723        -0.005162     -0.011165      0.004246
      1.46617     -4.94433      9.80557         0.000782     -0.002968     -0.000832
      1.90931     -1.19202      7.46270        -0.003924     -0.006221     -0.002203
      1.76650     -0.38440      4.86294         0.003856     -0.008847     -0.000047
     -2.11699      1.08037     12.20275        -0.009260      0.003872     -0.004508
      2.06523     -1.31209     12.15061        -0.009297     -0.002291      0.003061
     -1.76659      5.90343      7.25160        -0.001966     -0.005710      0.000248
      3.36692      1.17796      3.38241        -0.005313     -0.004170      0.007265
      3.66907      0.90030      6.61107        -0.002767     -0.003673     -0.007159
      4.51355      3.40662      6.95480        -0.011103     -0.000548     -0.007435
     -4.63936     -1.81303      8.16735        -0.012310     -0.005818     -0.002006
     -1.90059     -0.23783      8.19598        -0.014453      0.003007     -0.003931
     -1.89376     -0.29534     11.35574        -0.012829      0.007902     -0.009166
     -0.69160      5.04675      6.39979        -0.006106     -0.007197     -0.004486
     -0.58455      1.93858      6.49068        -0.002631     -0.007531     -0.002805
     -0.55232      1.96828      3.31986        -0.003872     -0.002149     -0.005801
      0.71491     -1.93098      8.20342        -0.011316      0.000703      0.001358
      0.74382     -1.92702     11.41486        -0.013671      0.001588     -0.003277
      0.84778     -5.00602      8.31133        -0.012488     -0.002027      0.003620
      2.03347      0.25227      3.40174        -0.006744     -0.010779     -0.000765
      4.90291      1.88039      6.46744        -0.007773     -0.001228     -0.004166
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84480163 eV

  ML energy  without entropy=     -320.84480163  ML energy(sigma->0) =     -320.84480163

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.90882392 E(eV): -.32084480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1566  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30824   -14.28469   -14.25744     0.41818    -0.85269    -0.64525
  in kB     -28.49241   -28.44552   -28.39126     0.83273    -1.69798    -1.28490
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.492     -28.445     -28.391       0.833      -1.698      -1.285
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08667      0.24544      6.50624        -0.002912     -0.009352     -0.000398
      0.52918     -3.94317      4.80794         0.052142      0.021341      0.011795
      1.68770     -3.18317      4.76207         0.072520     -0.010564      0.027543
      1.49441     -2.04018      4.80671         0.020806     -0.001173      0.005756
     -1.77951      3.45467      8.69721         0.018646     -0.003577      0.007502
      2.29840     -3.44479      5.64178         0.014221     -0.006707      0.008208
     -5.06034     -1.70276      9.73650        -0.008770     -0.010953     -0.001100
     -4.24363     -3.35271      7.83121        -0.003521     -0.001760     -0.006687
     -3.37062     -0.84411      7.87614        -0.008228     -0.000526      0.002605
     -1.79593      0.15686      9.78614        -0.006688      0.009183     -0.003868
     -1.78515      1.36942      2.46343        -0.007619      0.001032      0.003087
     -1.75102      1.14246      7.34304        -0.007632     -0.002136     -0.008159
     -0.91366      1.81371      4.89854         0.004039      0.001650     -0.002016
     -0.81072      3.51306      6.93539         0.007882     -0.003810      0.001061
     -0.76171     -1.32471      7.79871        -0.006609      0.001220      0.003954
     -0.54393     -1.02927     11.87092        -0.007574      0.003388     -0.005629
     -0.42815     -4.56839      4.77732         0.037775      0.076946     -0.001624
      0.68300     -3.50102      7.70106        -0.010880     -0.000568      0.006103
      0.82598      5.57435      6.66242        -0.005324      0.002688     -0.008206
      0.78436      1.15406      2.90942        -0.004141     -0.006485     -0.000617
      0.90150     -1.83677      9.81127        -0.000077      0.005340     -0.000528
      0.87839      1.44790      6.87727        -0.005175     -0.011158      0.004225
      1.46617     -4.94435      9.80556         0.000716     -0.002984     -0.000833
      1.90928     -1.19207      7.46268        -0.003922     -0.006222     -0.002204
      1.76653     -0.38447      4.86293         0.003894     -0.008784     -0.000042
     -2.11706      1.08040     12.20272        -0.009194      0.003878     -0.004496
      2.06516     -1.31211     12.15064        -0.009266     -0.002305      0.003045
     -1.76660      5.90339      7.25161        -0.001986     -0.005725      0.000248
      3.36688      1.17793      3.38247        -0.005290     -0.004172      0.007135
      3.66905      0.90027      6.61101        -0.002761     -0.003664     -0.007050
      4.51347      3.40662      6.95474        -0.011076     -0.000546     -0.007414
     -4.63941     -1.81305      8.16735        -0.012271     -0.005831     -0.002002
     -1.90065     -0.23782      8.19596        -0.014425      0.003009     -0.003925
     -1.89381     -0.29530     11.35570        -0.012784      0.007902     -0.009148
     -0.69162      5.04672      6.39977        -0.006097     -0.007188     -0.004479
     -0.58456      1.93855      6.49066        -0.002660     -0.007511     -0.002795
     -0.55234      1.96827      3.31984        -0.003861     -0.002154     -0.005776
      0.71487     -1.93098      8.20343        -0.011315      0.000705      0.001356
      0.74376     -1.92701     11.41485        -0.013648      0.001583     -0.003264
      0.84773     -5.00603      8.31134        -0.012454     -0.002024      0.003564
      2.03345      0.25223      3.40174        -0.006705     -0.010760     -0.000796
      4.90287      1.88038      6.46743        -0.007772     -0.001229     -0.004132
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84502160 eV

  ML energy  without entropy=     -320.84502160  ML energy(sigma->0) =     -320.84502160

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.91066014 E(eV): -.32084502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1567  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30858   -14.28529   -14.25508     0.41949    -0.85177    -0.64558
  in kB     -28.49308   -28.44670   -28.38654     0.83534    -1.69616    -1.28556
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.493     -28.447     -28.387       0.835      -1.696      -1.285
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08666      0.24540      6.50624        -0.002899     -0.009322     -0.000357
      0.52970     -3.94296      4.80805         0.052057      0.021275      0.011773
      1.68842     -3.18328      4.76234         0.072286     -0.010418      0.027505
      1.49523     -2.04023      4.80694         0.020714     -0.001146      0.005735
     -1.77877      3.45453      8.69751         0.018607     -0.003538      0.007502
      2.29896     -3.44506      5.64211         0.014165     -0.006625      0.008209
     -5.06040     -1.70284      9.73649        -0.008757     -0.010948     -0.001101
     -4.24366     -3.35272      7.83116        -0.003482     -0.001766     -0.006666
     -3.37068     -0.84412      7.87616        -0.008210     -0.000528      0.002607
     -1.79598      0.15693      9.78611        -0.006652      0.009159     -0.003862
     -1.78520      1.36943      2.46346        -0.007580      0.001038      0.003050
     -1.75108      1.14244      7.34297        -0.007636     -0.002119     -0.008132
     -0.91363      1.81372      4.89853         0.003992      0.001653     -0.002010
     -0.81067      3.51303      6.93540         0.007882     -0.003799      0.001067
     -0.76176     -1.32470      7.79874        -0.006599      0.001226      0.003925
     -0.54399     -1.02924     11.87088        -0.007562      0.003375     -0.005605
     -0.42788     -4.56782      4.77731         0.037867      0.076589     -0.001630
      0.68292     -3.50103      7.70110        -0.010856     -0.000562      0.006083
      0.82594      5.57437      6.66236        -0.005328      0.002719     -0.008192
      0.78433      1.15401      2.90942        -0.004143     -0.006494     -0.000600
      0.90150     -1.83674      9.81127        -0.000103      0.005334     -0.000527
      0.87835      1.44782      6.87730        -0.005188     -0.011152      0.004205
      1.46618     -4.94437      9.80555         0.000651     -0.002999     -0.000834
      1.90925     -1.19212      7.46267        -0.003921     -0.006222     -0.002206
      1.76655     -0.38454      4.86293         0.003931     -0.008720     -0.000036
     -2.11713      1.08043     12.20268        -0.009128      0.003885     -0.004483
      2.06509     -1.31212     12.15066        -0.009236     -0.002318      0.003030
     -1.76661      5.90335      7.25161        -0.002007     -0.005739      0.000247
      3.36685      1.17790      3.38252        -0.005266     -0.004173      0.007005
      3.66903      0.90024      6.61096        -0.002756     -0.003654     -0.006941
      4.51338      3.40661      6.95469        -0.011050     -0.000543     -0.007393
     -4.63946     -1.81308      8.16734        -0.012232     -0.005843     -0.001999
     -1.90071     -0.23781      8.19595        -0.014398      0.003011     -0.003918
     -1.89386     -0.29527     11.35566        -0.012739      0.007902     -0.009129
     -0.69165      5.04669      6.39975        -0.006088     -0.007179     -0.004472
     -0.58457      1.93851      6.49065        -0.002689     -0.007492     -0.002784
     -0.55235      1.96826      3.31981        -0.003851     -0.002159     -0.005750
      0.71482     -1.93097      8.20343        -0.011314      0.000707      0.001353
      0.74370     -1.92700     11.41483        -0.013626      0.001578     -0.003251
      0.84768     -5.00604      8.31136        -0.012420     -0.002021      0.003508
      2.03342      0.25218      3.40173        -0.006666     -0.010741     -0.000827
      4.90284      1.88038      6.46741        -0.007771     -0.001230     -0.004099
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84524083 eV

  ML energy  without entropy=     -320.84524083  ML energy(sigma->0) =     -320.84524083

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.91249526 E(eV): -.32084524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1568  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30891   -14.28587   -14.25272     0.42080    -0.85086    -0.64591
  in kB     -28.49374   -28.44787   -28.38184     0.83794    -1.69435    -1.28623
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.493     -28.448     -28.382       0.838      -1.694      -1.286
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08665      0.24536      6.50624        -0.002887     -0.009293     -0.000316
      0.53021     -3.94275      4.80817         0.051973      0.021209      0.011750
      1.68914     -3.18338      4.76262         0.072053     -0.010273      0.027468
      1.49606     -2.04028      4.80717         0.020622     -0.001120      0.005714
     -1.77804      3.45438      8.69780         0.018569     -0.003498      0.007503
      2.29953     -3.44533      5.64243         0.014110     -0.006544      0.008210
     -5.06047     -1.70292      9.73648        -0.008745     -0.010944     -0.001101
     -4.24368     -3.35273      7.83111        -0.003443     -0.001771     -0.006646
     -3.37074     -0.84412      7.87618        -0.008192     -0.000531      0.002609
     -1.79603      0.15700      9.78608        -0.006616      0.009136     -0.003856
     -1.78526      1.36944      2.46348        -0.007540      0.001045      0.003013
     -1.75114      1.14243      7.34291        -0.007640     -0.002102     -0.008105
     -0.91360      1.81373      4.89851         0.003945      0.001655     -0.002004
     -0.81061      3.51300      6.93540         0.007882     -0.003788      0.001073
     -0.76181     -1.32469      7.79877        -0.006589      0.001233      0.003895
     -0.54404     -1.02922     11.87084        -0.007549      0.003361     -0.005581
     -0.42760     -4.56725      4.77730         0.037959      0.076233     -0.001637
      0.68284     -3.50103      7.70115        -0.010832     -0.000555      0.006064
      0.82590      5.57439      6.66230        -0.005331      0.002751     -0.008178
      0.78430      1.15396      2.90941        -0.004144     -0.006503     -0.000584
      0.90150     -1.83670      9.81126        -0.000129      0.005329     -0.000526
      0.87831      1.44773      6.87733        -0.005200     -0.011145      0.004185
      1.46618     -4.94439      9.80555         0.000585     -0.003015     -0.000835
      1.90922     -1.19216      7.46265        -0.003919     -0.006222     -0.002207
      1.76658     -0.38460      4.86293         0.003967     -0.008657     -0.000031
     -2.11720      1.08046     12.20265        -0.009062      0.003892     -0.004470
      2.06502     -1.31214     12.15068        -0.009206     -0.002330      0.003015
     -1.76663      5.90331      7.25161        -0.002027     -0.005754      0.000247
      3.36681      1.17787      3.38257        -0.005243     -0.004174      0.006877
      3.66901      0.90022      6.61090        -0.002751     -0.003645     -0.006834
      4.51330      3.40661      6.95463        -0.011023     -0.000541     -0.007372
     -4.63951     -1.81310      8.16733        -0.012193     -0.005855     -0.001995
     -1.90077     -0.23779      8.19593        -0.014371      0.003013     -0.003911
     -1.89392     -0.29524     11.35563        -0.012694      0.007902     -0.009110
     -0.69167      5.04666      6.39973        -0.006079     -0.007170     -0.004464
     -0.58458      1.93848      6.49064        -0.002717     -0.007472     -0.002773
     -0.55237      1.96825      3.31979        -0.003840     -0.002164     -0.005725
      0.71477     -1.93097      8.20344        -0.011312      0.000709      0.001350
      0.74365     -1.92700     11.41482        -0.013603      0.001572     -0.003239
      0.84763     -5.00605      8.31138        -0.012386     -0.002018      0.003453
      2.03339      0.25214      3.40173        -0.006627     -0.010723     -0.000858
      4.90281      1.88037      6.46739        -0.007770     -0.001231     -0.004067
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84545932 eV

  ML energy  without entropy=     -320.84545932  ML energy(sigma->0) =     -320.84545932

      MLFF:  cpu time      0.0101: real time      0.0177
     LOOP+:  cpu time      0.0101: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.91432930 E(eV): -.32084546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1569  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30924   -14.28644   -14.25036     0.42211    -0.84996    -0.64624
  in kB     -28.49439   -28.44900   -28.37714     0.84056    -1.69254    -1.28688
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.494     -28.449     -28.377       0.841      -1.693      -1.287
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08663      0.24532      6.50623        -0.002875     -0.009264     -0.000276
      0.53073     -3.94254      4.80829         0.051889      0.021142      0.011727
      1.68985     -3.18349      4.76289         0.071821     -0.010130      0.027430
      1.49688     -2.04032      4.80740         0.020531     -0.001094      0.005693
     -1.77730      3.45424      8.69810         0.018530     -0.003459      0.007503
      2.30009     -3.44560      5.64275         0.014055     -0.006464      0.008211
     -5.06053     -1.70300      9.73647        -0.008732     -0.010939     -0.001102
     -4.24371     -3.35275      7.83106        -0.003405     -0.001776     -0.006625
     -3.37080     -0.84412      7.87620        -0.008174     -0.000533      0.002611
     -1.79608      0.15706      9.78605        -0.006581      0.009112     -0.003851
     -1.78532      1.36944      2.46350        -0.007501      0.001051      0.002976
     -1.75119      1.14241      7.34285        -0.007644     -0.002085     -0.008078
     -0.91357      1.81374      4.89850         0.003899      0.001658     -0.001999
     -0.81055      3.51297      6.93541         0.007881     -0.003776      0.001079
     -0.76186     -1.32468      7.79879        -0.006579      0.001239      0.003866
     -0.54410     -1.02919     11.87080        -0.007536      0.003347     -0.005557
     -0.42732     -4.56668      4.77728         0.038049      0.075878     -0.001644
      0.68276     -3.50104      7.70119        -0.010809     -0.000548      0.006045
      0.82586      5.57441      6.66224        -0.005335      0.002782     -0.008164
      0.78427      1.15391      2.90941        -0.004146     -0.006511     -0.000567
      0.90150     -1.83666      9.81126        -0.000155      0.005323     -0.000524
      0.87827      1.44765      6.87736        -0.005213     -0.011138      0.004165
      1.46619     -4.94441      9.80554         0.000521     -0.003031     -0.000836
      1.90919     -1.19221      7.46264        -0.003917     -0.006222     -0.002208
      1.76661     -0.38467      4.86293         0.004002     -0.008594     -0.000025
     -2.11727      1.08049     12.20262        -0.008996      0.003898     -0.004457
      2.06495     -1.31216     12.15070        -0.009176     -0.002343      0.002999
     -1.76664      5.90326      7.25161        -0.002048     -0.005768      0.000247
      3.36677      1.17784      3.38263        -0.005220     -0.004175      0.006749
      3.66899      0.90019      6.61085        -0.002746     -0.003636     -0.006726
      4.51322      3.40660      6.95458        -0.010997     -0.000539     -0.007351
     -4.63957     -1.81312      8.16732        -0.012154     -0.005867     -0.001991
     -1.90083     -0.23778      8.19591        -0.014344      0.003014     -0.003904
     -1.89397     -0.29520     11.35559        -0.012649      0.007902     -0.009091
     -0.69170      5.04663      6.39971        -0.006070     -0.007161     -0.004457
     -0.58459      1.93845      6.49063        -0.002746     -0.007452     -0.002762
     -0.55239      1.96824      3.31976        -0.003830     -0.002169     -0.005700
      0.71472     -1.93097      8.20344        -0.011311      0.000712      0.001347
      0.74359     -1.92699     11.41481        -0.013581      0.001567     -0.003226
      0.84757     -5.00606      8.31139        -0.012352     -0.002015      0.003397
      2.03336      0.25209      3.40173        -0.006589     -0.010703     -0.000889
      4.90278      1.88037      6.46737        -0.007769     -0.001232     -0.004034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84567708 eV

  ML energy  without entropy=     -320.84567708  ML energy(sigma->0) =     -320.84567708

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.91616226 E(eV): -.32084568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1570  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30956   -14.28700   -14.24800     0.42342    -0.84905    -0.64657
  in kB     -28.49503   -28.45012   -28.37245     0.84317    -1.69074    -1.28754
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.495     -28.450     -28.372       0.843      -1.691      -1.287
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08662      0.24528      6.50623        -0.002863     -0.009234     -0.000237
      0.53124     -3.94233      4.80840         0.051804      0.021076      0.011703
      1.69057     -3.18359      4.76316         0.071589     -0.009988      0.027392
      1.49771     -2.04037      4.80762         0.020440     -0.001068      0.005672
     -1.77656      3.45410      8.69840         0.018492     -0.003421      0.007503
      2.30065     -3.44586      5.64308         0.014000     -0.006383      0.008212
     -5.06060     -1.70308      9.73646        -0.008719     -0.010935     -0.001102
     -4.24374     -3.35276      7.83102        -0.003367     -0.001782     -0.006605
     -3.37086     -0.84413      7.87622        -0.008156     -0.000536      0.002613
     -1.79613      0.15713      9.78603        -0.006545      0.009088     -0.003845
     -1.78537      1.36945      2.46353        -0.007461      0.001057      0.002940
     -1.75125      1.14240      7.34279        -0.007648     -0.002068     -0.008051
     -0.91354      1.81375      4.89848         0.003853      0.001660     -0.001993
     -0.81049      3.51295      6.93542         0.007881     -0.003765      0.001086
     -0.76190     -1.32467      7.79882        -0.006569      0.001245      0.003837
     -0.54415     -1.02917     11.87075        -0.007523      0.003333     -0.005532
     -0.42704     -4.56611      4.77727         0.038138      0.075524     -0.001651
      0.68267     -3.50104      7.70124        -0.010785     -0.000541      0.006025
      0.82582      5.57443      6.66218        -0.005338      0.002814     -0.008149
      0.78424      1.15386      2.90940        -0.004147     -0.006519     -0.000552
      0.90150     -1.83662      9.81126        -0.000181      0.005317     -0.000523
      0.87823      1.44757      6.87739        -0.005226     -0.011130      0.004145
      1.46620     -4.94444      9.80554         0.000456     -0.003046     -0.000837
      1.90916     -1.19225      7.46262        -0.003915     -0.006222     -0.002209
      1.76664     -0.38473      4.86293         0.004037     -0.008531     -0.000020
     -2.11733      1.08051     12.20258        -0.008931      0.003905     -0.004445
      2.06489     -1.31218     12.15073        -0.009146     -0.002356      0.002984
     -1.76666      5.90322      7.25161        -0.002068     -0.005782      0.000247
      3.36673      1.17781      3.38268        -0.005197     -0.004177      0.006622
      3.66897      0.90016      6.61080        -0.002741     -0.003627     -0.006620
      4.51314      3.40660      6.95452        -0.010970     -0.000537     -0.007330
     -4.63962     -1.81315      8.16731        -0.012115     -0.005879     -0.001987
     -1.90089     -0.23777      8.19590        -0.014316      0.003016     -0.003897
     -1.89403     -0.29517     11.35555        -0.012604      0.007902     -0.009072
     -0.69173      5.04660      6.39969        -0.006061     -0.007151     -0.004449
     -0.58461      1.93842      6.49062        -0.002774     -0.007432     -0.002751
     -0.55240      1.96824      3.31974        -0.003820     -0.002173     -0.005676
      0.71468     -1.93096      8.20345        -0.011310      0.000714      0.001344
      0.74353     -1.92698     11.41479        -0.013558      0.001561     -0.003214
      0.84752     -5.00607      8.31141        -0.012318     -0.002012      0.003342
      2.03333      0.25205      3.40172        -0.006552     -0.010684     -0.000920
      4.90274      1.88036      6.46736        -0.007768     -0.001233     -0.004001
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84589410 eV

  ML energy  without entropy=     -320.84589410  ML energy(sigma->0) =     -320.84589410

      MLFF:  cpu time      0.0101: real time      0.0232
     LOOP+:  cpu time      0.0101: real time      0.0232

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.91799414 E(eV): -.32084589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1571  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30989   -14.28760   -14.24574     0.42476    -0.84819    -0.64689
  in kB     -28.49568   -28.45130   -28.36796     0.84583    -1.68903    -1.28817
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.495     -28.451     -28.368       0.846      -1.689      -1.288
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08661      0.24524      6.50623        -0.002851     -0.009205     -0.000197
      0.53176     -3.94212      4.80852         0.051720      0.021009      0.011680
      1.69129     -3.18370      4.76343         0.071359     -0.009848      0.027353
      1.49853     -2.04042      4.80785         0.020350     -0.001042      0.005651
     -1.77582      3.45396      8.69870         0.018453     -0.003383      0.007503
      2.30121     -3.44612      5.64341         0.013948     -0.006306      0.008215
     -5.06067     -1.70316      9.73646        -0.008708     -0.010927     -0.001104
     -4.24376     -3.35277      7.83097        -0.003329     -0.001787     -0.006584
     -3.37092     -0.84413      7.87624        -0.008138     -0.000538      0.002615
     -1.79618      0.15720      9.78600        -0.006509      0.009064     -0.003838
     -1.78543      1.36946      2.46355        -0.007422      0.001064      0.002904
     -1.75131      1.14238      7.34273        -0.007651     -0.002051     -0.008024
     -0.91351      1.81377      4.89847         0.003807      0.001662     -0.001987
     -0.81043      3.51292      6.93543         0.007880     -0.003755      0.001092
     -0.76195     -1.32467      7.79885        -0.006559      0.001251      0.003807
     -0.54421     -1.02914     11.87071        -0.007504      0.003307     -0.005528
     -0.42675     -4.56554      4.77726         0.038226      0.075171     -0.001658
      0.68259     -3.50105      7.70128        -0.010767     -0.000523      0.006027
      0.82579      5.57445      6.66212        -0.005342      0.002845     -0.008135
      0.78421      1.15382      2.90940        -0.004148     -0.006527     -0.000536
      0.90150     -1.83658      9.81125        -0.000207      0.005312     -0.000522
      0.87819      1.44748      6.87742        -0.005238     -0.011123      0.004126
      1.46620     -4.94446      9.80553         0.000392     -0.003062     -0.000838
      1.90913     -1.19230      7.46260        -0.003914     -0.006222     -0.002210
      1.76667     -0.38480      4.86293         0.004072     -0.008469     -0.000015
     -2.11740      1.08054     12.20255        -0.008866      0.003911     -0.004432
      2.06482     -1.31219     12.15075        -0.009115     -0.002368      0.002968
     -1.76667      5.90318      7.25162        -0.002088     -0.005796      0.000246
      3.36669      1.17778      3.38273        -0.005174     -0.004178      0.006496
      3.66894      0.90013      6.61075        -0.002737     -0.003618     -0.006514
      4.51305      3.40660      6.95447        -0.010944     -0.000534     -0.007308
     -4.63967     -1.81317      8.16730        -0.012077     -0.005890     -0.001982
     -1.90095     -0.23776      8.19588        -0.014289      0.003018     -0.003890
     -1.89408     -0.29514     11.35551        -0.012560      0.007902     -0.009054
     -0.69175      5.04657      6.39967        -0.006052     -0.007140     -0.004441
     -0.58462      1.93839      6.49060        -0.002802     -0.007412     -0.002740
     -0.55242      1.96823      3.31972        -0.003810     -0.002178     -0.005651
      0.71463     -1.93096      8.20345        -0.011308      0.000716      0.001340
      0.74347     -1.92698     11.41478        -0.013535      0.001556     -0.003201
      0.84747     -5.00607      8.31142        -0.012284     -0.002009      0.003288
      2.03330      0.25200      3.40172        -0.006514     -0.010665     -0.000951
      4.90271      1.88035      6.46734        -0.007768     -0.001233     -0.003968
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84611039 eV

  ML energy  without entropy=     -320.84611039  ML energy(sigma->0) =     -320.84611039

      MLFF:  cpu time      0.0107: real time      0.0130
     LOOP+:  cpu time      0.0107: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.91982495 E(eV): -.32084611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1572  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31019   -14.28813   -14.24340     0.42607    -0.84729    -0.64722
  in kB     -28.49630   -28.45237   -28.36328     0.84845    -1.68724    -1.28883
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.496     -28.452     -28.363       0.848      -1.687      -1.289
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08660      0.24520      6.50623        -0.002840     -0.009176     -0.000159
      0.53228     -3.94191      4.80864         0.051636      0.020942      0.011656
      1.69200     -3.18380      4.76371         0.071130     -0.009709      0.027315
      1.49935     -2.04046      4.80808         0.020260     -0.001017      0.005630
     -1.77508      3.45382      8.69900         0.018415     -0.003345      0.007503
      2.30177     -3.44638      5.64373         0.013893     -0.006227      0.008215
     -5.06073     -1.70325      9.73645        -0.008695     -0.010922     -0.001104
     -4.24379     -3.35279      7.83092        -0.003291     -0.001791     -0.006564
     -3.37098     -0.84414      7.87626        -0.008120     -0.000540      0.002617
     -1.79623      0.15727      9.78597        -0.006473      0.009041     -0.003832
     -1.78549      1.36947      2.46357        -0.007383      0.001070      0.002868
     -1.75136      1.14236      7.34267        -0.007655     -0.002034     -0.007997
     -0.91348      1.81378      4.89845         0.003762      0.001665     -0.001981
     -0.81037      3.51289      6.93544         0.007879     -0.003744      0.001098
     -0.76200     -1.32466      7.79888        -0.006549      0.001257      0.003778
     -0.54427     -1.02912     11.87067        -0.007492      0.003294     -0.005503
     -0.42647     -4.56497      4.77725         0.038313      0.074819     -0.001665
      0.68251     -3.50105      7.70133        -0.010743     -0.000518      0.006007
      0.82575      5.57447      6.66206        -0.005345      0.002876     -0.008120
      0.78418      1.15377      2.90940        -0.004149     -0.006534     -0.000521
      0.90150     -1.83654      9.81125        -0.000233      0.005306     -0.000521
      0.87816      1.44740      6.87745        -0.005250     -0.011115      0.004107
      1.46620     -4.94448      9.80552         0.000328     -0.003077     -0.000838
      1.90911     -1.19235      7.46259        -0.003912     -0.006222     -0.002211
      1.76670     -0.38486      4.86293         0.004105     -0.008407     -0.000010
     -2.11747      1.08057     12.20252        -0.008801      0.003917     -0.004419
      2.06475     -1.31221     12.15077        -0.009085     -0.002381      0.002953
     -1.76669      5.90313      7.25162        -0.002109     -0.005809      0.000246
      3.36665      1.17775      3.38278        -0.005150     -0.004179      0.006370
      3.66892      0.90011      6.61070        -0.002732     -0.003608     -0.006409
      4.51297      3.40659      6.95441        -0.010917     -0.000532     -0.007287
     -4.63972     -1.81320      8.16730        -0.012038     -0.005901     -0.001978
     -1.90102     -0.23774      8.19586        -0.014261      0.003019     -0.003882
     -1.89413     -0.29510     11.35547        -0.012515      0.007901     -0.009035
     -0.69178      5.04654      6.39965        -0.006043     -0.007130     -0.004433
     -0.58463      1.93836      6.49059        -0.002830     -0.007392     -0.002729
     -0.55243      1.96822      3.31969        -0.003800     -0.002182     -0.005626
      0.71458     -1.93096      8.20346        -0.011306      0.000719      0.001337
      0.74342     -1.92697     11.41476        -0.013511      0.001550     -0.003189
      0.84742     -5.00608      8.31143        -0.012250     -0.002006      0.003234
      2.03328      0.25196      3.40171        -0.006477     -0.010645     -0.000982
      4.90268      1.88035      6.46732        -0.007767     -0.001234     -0.003936
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84632595 eV

  ML energy  without entropy=     -320.84632595  ML energy(sigma->0) =     -320.84632595

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.92165471 E(eV): -.32084633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1573  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31049   -14.28866   -14.24105     0.42739    -0.84640    -0.64755
  in kB     -28.49689   -28.45341   -28.35862     0.85107    -1.68546    -1.28948
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.497     -28.453     -28.359       0.851      -1.685      -1.289
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08658      0.24516      6.50623        -0.002829     -0.009147     -0.000120
      0.53279     -3.94170      4.80875         0.051552      0.020875      0.011632
      1.69272     -3.18390      4.76398         0.070903     -0.009571      0.027277
      1.50016     -2.04050      4.80830         0.020171     -0.000992      0.005609
     -1.77434      3.45369      8.69930         0.018377     -0.003308      0.007502
      2.30233     -3.44664      5.64406         0.013838     -0.006149      0.008214
     -5.06080     -1.70333      9.73644        -0.008683     -0.010916     -0.001104
     -4.24381     -3.35280      7.83087        -0.003253     -0.001796     -0.006543
     -3.37104     -0.84414      7.87628        -0.008102     -0.000542      0.002619
     -1.79628      0.15734      9.78594        -0.006437      0.009017     -0.003825
     -1.78554      1.36947      2.46359        -0.007344      0.001076      0.002833
     -1.75142      1.14235      7.34261        -0.007658     -0.002017     -0.007971
     -0.91345      1.81379      4.89844         0.003717      0.001667     -0.001975
     -0.81031      3.51286      6.93544         0.007879     -0.003734      0.001104
     -0.76205     -1.32465      7.79891        -0.006538      0.001263      0.003749
     -0.54432     -1.02909     11.87063        -0.007480      0.003281     -0.005478
     -0.42618     -4.56440      4.77724         0.038399      0.074468     -0.001672
      0.68243     -3.50105      7.70137        -0.010719     -0.000514      0.005987
      0.82571      5.57449      6.66199        -0.005348      0.002907     -0.008105
      0.78415      1.15372      2.90939        -0.004150     -0.006540     -0.000506
      0.90150     -1.83650      9.81124        -0.000258      0.005300     -0.000519
      0.87812      1.44732      6.87748        -0.005262     -0.011107      0.004088
      1.46621     -4.94451      9.80552         0.000265     -0.003093     -0.000839
      1.90908     -1.19239      7.46257        -0.003910     -0.006221     -0.002213
      1.76673     -0.38492      4.86293         0.004139     -0.008345     -0.000006
     -2.11754      1.08060     12.20248        -0.008736      0.003924     -0.004406
      2.06468     -1.31223     12.15079        -0.009055     -0.002393      0.002937
     -1.76670      5.90309      7.25162        -0.002129     -0.005822      0.000246
      3.36661      1.17772      3.38283        -0.005127     -0.004180      0.006245
      3.66890      0.90008      6.61065        -0.002728     -0.003599     -0.006304
      4.51289      3.40659      6.95436        -0.010891     -0.000530     -0.007266
     -4.63977     -1.81322      8.16729        -0.011999     -0.005911     -0.001974
     -1.90108     -0.23773      8.19585        -0.014233      0.003021     -0.003875
     -1.89419     -0.29507     11.35543        -0.012470      0.007901     -0.009016
     -0.69180      5.04651      6.39963        -0.006034     -0.007119     -0.004426
     -0.58464      1.93832      6.49058        -0.002857     -0.007371     -0.002718
     -0.55245      1.96821      3.31967        -0.003790     -0.002186     -0.005602
      0.71453     -1.93095      8.20347        -0.011305      0.000722      0.001334
      0.74336     -1.92696     11.41475        -0.013487      0.001544     -0.003178
      0.84736     -5.00609      8.31145        -0.012217     -0.002002      0.003180
      2.03325      0.25191      3.40171        -0.006441     -0.010625     -0.001013
      4.90264      1.88034      6.46731        -0.007766     -0.001235     -0.003904
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84654080 eV

  ML energy  without entropy=     -320.84654080  ML energy(sigma->0) =     -320.84654080

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.92348341 E(eV): -.32084654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1574  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31079   -14.28917   -14.23872     0.42870    -0.84551    -0.64788
  in kB     -28.49748   -28.45443   -28.35396     0.85369    -1.68368    -1.29014
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.44 kB
  Total+kin.   -28.497     -28.454     -28.354       0.854      -1.684      -1.290
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08657      0.24512      6.50623        -0.002819     -0.009118     -0.000082
      0.53331     -3.94149      4.80887         0.051468      0.020808      0.011608
      1.69343     -3.18400      4.76425         0.070676     -0.009434      0.027238
      1.50098     -2.04054      4.80853         0.020082     -0.000967      0.005589
     -1.77360      3.45355      8.69960         0.018339     -0.003271      0.007502
      2.30289     -3.44689      5.64439         0.013784     -0.006071      0.008214
     -5.06086     -1.70341      9.73643        -0.008670     -0.010911     -0.001104
     -4.24384     -3.35281      7.83082        -0.003216     -0.001801     -0.006523
     -3.37111     -0.84414      7.87630        -0.008084     -0.000544      0.002621
     -1.79632      0.15741      9.78591        -0.006401      0.008993     -0.003818
     -1.78560      1.36948      2.46361        -0.007306      0.001082      0.002798
     -1.75148      1.14233      7.34255        -0.007661     -0.002000     -0.007944
     -0.91342      1.81380      4.89842         0.003672      0.001669     -0.001970
     -0.81026      3.51283      6.93545         0.007878     -0.003724      0.001110
     -0.76210     -1.32464      7.79894        -0.006528      0.001269      0.003720
     -0.54438     -1.02907     11.87059        -0.007469      0.003268     -0.005452
     -0.42590     -4.56384      4.77722         0.038483      0.074117     -0.001679
      0.68235     -3.50106      7.70142        -0.010695     -0.000510      0.005967
      0.82567      5.57451      6.66193        -0.005351      0.002938     -0.008090
      0.78411      1.15367      2.90939        -0.004151     -0.006547     -0.000491
      0.90149     -1.83646      9.81124        -0.000283      0.005294     -0.000518
      0.87808      1.44723      6.87752        -0.005274     -0.011099      0.004069
      1.46621     -4.94453      9.80551         0.000202     -0.003108     -0.000840
      1.90905     -1.19244      7.46255        -0.003908     -0.006220     -0.002214
      1.76676     -0.38499      4.86293         0.004171     -0.008283     -0.000001
     -2.11760      1.08063     12.20245        -0.008671      0.003930     -0.004393
      2.06461     -1.31225     12.15082        -0.009025     -0.002405      0.002922
     -1.76672      5.90305      7.25162        -0.002149     -0.005835      0.000245
      3.36657      1.17768      3.38288        -0.005104     -0.004181      0.006121
      3.66888      0.90005      6.61060        -0.002724     -0.003590     -0.006200
      4.51281      3.40658      6.95430        -0.010864     -0.000528     -0.007245
     -4.63983     -1.81325      8.16728        -0.011960     -0.005921     -0.001969
     -1.90114     -0.23772      8.19583        -0.014205      0.003023     -0.003867
     -1.89424     -0.29503     11.35539        -0.012426      0.007900     -0.008997
     -0.69183      5.04648      6.39961        -0.006026     -0.007107     -0.004418
     -0.58465      1.93829      6.49057        -0.002885     -0.007351     -0.002707
     -0.55247      1.96820      3.31964        -0.003780     -0.002189     -0.005578
      0.71448     -1.93095      8.20347        -0.011303      0.000725      0.001332
      0.74330     -1.92696     11.41474        -0.013462      0.001537     -0.003166
      0.84731     -5.00610      8.31146        -0.012183     -0.001999      0.003126
      2.03322      0.25186      3.40171        -0.006405     -0.010605     -0.001044
      4.90261      1.88034      6.46729        -0.007766     -0.001236     -0.003871
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84675492 eV

  ML energy  without entropy=     -320.84675492  ML energy(sigma->0) =     -320.84675492

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.92531104 E(eV): -.32084675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1575  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31108   -14.28967   -14.23638     0.43002    -0.84462    -0.64821
  in kB     -28.49806   -28.45543   -28.34931     0.85631    -1.68191    -1.29080
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.498     -28.455     -28.349       0.856      -1.682      -1.291
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08656      0.24507      6.50623        -0.002809     -0.009089     -0.000045
      0.53383     -3.94128      4.80899         0.051384      0.020740      0.011584
      1.69415     -3.18409      4.76453         0.070449     -0.009299      0.027198
      1.50180     -2.04059      4.80876         0.019993     -0.000942      0.005568
     -1.77286      3.45341      8.69990         0.018301     -0.003234      0.007501
      2.30345     -3.44714      5.64472         0.013730     -0.005994      0.008214
     -5.06093     -1.70349      9.73642        -0.008657     -0.010904     -0.001104
     -4.24386     -3.35283      7.83077        -0.003179     -0.001805     -0.006502
     -3.37117     -0.84415      7.87632        -0.008066     -0.000546      0.002623
     -1.79637      0.15747      9.78588        -0.006365      0.008969     -0.003811
     -1.78565      1.36949      2.46364        -0.007268      0.001088      0.002763
     -1.75154      1.14232      7.34249        -0.007664     -0.001983     -0.007916
     -0.91339      1.81382      4.89841         0.003628      0.001671     -0.001964
     -0.81020      3.51280      6.93546         0.007876     -0.003713      0.001116
     -0.76215     -1.32463      7.79897        -0.006518      0.001275      0.003691
     -0.54444     -1.02904     11.87055        -0.007457      0.003255     -0.005427
     -0.42561     -4.56327      4.77721         0.038567      0.073768     -0.001686
      0.68227     -3.50106      7.70146        -0.010671     -0.000506      0.005946
      0.82562      5.57453      6.66187        -0.005354      0.002969     -0.008074
      0.78408      1.15362      2.90938        -0.004152     -0.006553     -0.000477
      0.90149     -1.83642      9.81124        -0.000309      0.005288     -0.000517
      0.87804      1.44715      6.87755        -0.005286     -0.011090      0.004050
      1.46621     -4.94455      9.80550         0.000140     -0.003123     -0.000840
      1.90902     -1.19249      7.46254        -0.003906     -0.006219     -0.002215
      1.76679     -0.38505      4.86293         0.004204     -0.008222      0.000003
     -2.11767      1.08066     12.20242        -0.008607      0.003936     -0.004380
      2.06454     -1.31226     12.15084        -0.008995     -0.002417      0.002907
     -1.76674      5.90300      7.25162        -0.002170     -0.005848      0.000245
      3.36653      1.17765      3.38293        -0.005082     -0.004182      0.005998
      3.66886      0.90003      6.61055        -0.002720     -0.003580     -0.006097
      4.51273      3.40658      6.95425        -0.010838     -0.000527     -0.007224
     -4.63988     -1.81327      8.16727        -0.011922     -0.005931     -0.001965
     -1.90120     -0.23770      8.19581        -0.014177      0.003025     -0.003859
     -1.89429     -0.29500     11.35536        -0.012381      0.007899     -0.008978
     -0.69186      5.04645      6.39960        -0.006017     -0.007096     -0.004410
     -0.58466      1.93826      6.49056        -0.002912     -0.007330     -0.002696
     -0.55248      1.96819      3.31962        -0.003770     -0.002193     -0.005553
      0.71443     -1.93095      8.20348        -0.011301      0.000728      0.001329
      0.74324     -1.92695     11.41472        -0.013437      0.001531     -0.003155
      0.84726     -5.00611      8.31148        -0.012150     -0.001996      0.003073
      2.03319      0.25182      3.40170        -0.006369     -0.010585     -0.001075
      4.90258      1.88033      6.46727        -0.007765     -0.001237     -0.003839
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84696832 eV

  ML energy  without entropy=     -320.84696832  ML energy(sigma->0) =     -320.84696832

      MLFF:  cpu time      0.0101: real time      0.0177
     LOOP+:  cpu time      0.0101: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.92713763 E(eV): -.32084697E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1576  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31136   -14.29016   -14.23405     0.43134    -0.84373    -0.64854
  in kB     -28.49862   -28.45641   -28.34467     0.85893    -1.68015    -1.29145
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.498     -28.456     -28.345       0.859      -1.680      -1.291
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08654      0.24503      6.50623        -0.002799     -0.009060     -0.000008
      0.53435     -3.94107      4.80911         0.051300      0.020672      0.011560
      1.69486     -3.18419      4.76480         0.070223     -0.009165      0.027158
      1.50261     -2.04063      4.80898         0.019905     -0.000918      0.005547
     -1.77212      3.45328      8.70020         0.018263     -0.003198      0.007501
      2.30401     -3.44739      5.64505         0.013677     -0.005917      0.008214
     -5.06099     -1.70357      9.73641        -0.008644     -0.010898     -0.001104
     -4.24389     -3.35284      7.83072        -0.003142     -0.001809     -0.006481
     -3.37123     -0.84415      7.87634        -0.008048     -0.000547      0.002625
     -1.79642      0.15754      9.78585        -0.006329      0.008945     -0.003804
     -1.78571      1.36950      2.46366        -0.007230      0.001094      0.002728
     -1.75159      1.14230      7.34243        -0.007667     -0.001965     -0.007889
     -0.91336      1.81383      4.89839         0.003584      0.001674     -0.001958
     -0.81014      3.51278      6.93547         0.007875     -0.003703      0.001122
     -0.76220     -1.32462      7.79900        -0.006508      0.001281      0.003662
     -0.54449     -1.02902     11.87051        -0.007444      0.003242     -0.005401
     -0.42532     -4.56271      4.77720         0.038650      0.073420     -0.001694
      0.68219     -3.50107      7.70151        -0.010647     -0.000501      0.005926
      0.82558      5.57455      6.66181        -0.005357      0.002999     -0.008059
      0.78405      1.15357      2.90938        -0.004152     -0.006558     -0.000463
      0.90149     -1.83638      9.81123        -0.000334      0.005282     -0.000516
      0.87800      1.44707      6.87758        -0.005298     -0.011082      0.004032
      1.46622     -4.94457      9.80550         0.000077     -0.003138     -0.000840
      1.90899     -1.19253      7.46252        -0.003905     -0.006219     -0.002216
      1.76682     -0.38511      4.86293         0.004235     -0.008160      0.000007
     -2.11774      1.08069     12.20238        -0.008542      0.003942     -0.004366
      2.06447     -1.31228     12.15086        -0.008965     -0.002428      0.002891
     -1.76675      5.90296      7.25162        -0.002190     -0.005861      0.000244
      3.36649      1.17762      3.38298        -0.005059     -0.004184      0.005875
      3.66884      0.90000      6.61050        -0.002716     -0.003571     -0.005994
      4.51264      3.40658      6.95419        -0.010811     -0.000525     -0.007203
     -4.63993     -1.81330      8.16726        -0.011883     -0.005941     -0.001960
     -1.90126     -0.23769      8.19580        -0.014149      0.003027     -0.003851
     -1.89435     -0.29497     11.35532        -0.012337      0.007899     -0.008959
     -0.69188      5.04642      6.39958        -0.006008     -0.007084     -0.004402
     -0.58468      1.93823      6.49055        -0.002939     -0.007309     -0.002684
     -0.55250      1.96818      3.31959        -0.003760     -0.002196     -0.005529
      0.71439     -1.93094      8.20348        -0.011299      0.000731      0.001325
      0.74318     -1.92694     11.41471        -0.013413      0.001524     -0.003143
      0.84721     -5.00612      8.31149        -0.012117     -0.001993      0.003021
      2.03316      0.25177      3.40170        -0.006334     -0.010565     -0.001105
      4.90254      1.88033      6.46725        -0.007765     -0.001238     -0.003807
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84718102 eV

  ML energy  without entropy=     -320.84718102  ML energy(sigma->0) =     -320.84718102

      MLFF:  cpu time      0.0110: real time      0.0130
     LOOP+:  cpu time      0.0110: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.92896318 E(eV): -.32084718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1577  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31164   -14.29064   -14.23173     0.43265    -0.84285    -0.64886
  in kB     -28.49917   -28.45737   -28.34005     0.86156    -1.67839    -1.29210
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.499     -28.457     -28.340       0.862      -1.678      -1.292
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08653      0.24499      6.50623        -0.002789     -0.009031      0.000029
      0.53487     -3.94086      4.80922         0.051215      0.020604      0.011537
      1.69557     -3.18429      4.76508         0.069998     -0.009032      0.027117
      1.50342     -2.04067      4.80921         0.019818     -0.000893      0.005526
     -1.77138      3.45315      8.70050         0.018225     -0.003162      0.007500
      2.30457     -3.44763      5.64538         0.013625     -0.005841      0.008215
     -5.06106     -1.70366      9.73641        -0.008631     -0.010891     -0.001104
     -4.24391     -3.35285      7.83067        -0.003105     -0.001813     -0.006461
     -3.37129     -0.84416      7.87636        -0.008030     -0.000549      0.002628
     -1.79647      0.15761      9.78582        -0.006293      0.008921     -0.003798
     -1.78577      1.36951      2.46368        -0.007192      0.001100      0.002694
     -1.75165      1.14229      7.34237        -0.007670     -0.001948     -0.007862
     -0.91334      1.81384      4.89838         0.003541      0.001676     -0.001952
     -0.81008      3.51275      6.93548         0.007874     -0.003692      0.001128
     -0.76225     -1.32461      7.79902        -0.006497      0.001287      0.003633
     -0.54455     -1.02899     11.87046        -0.007431      0.003228     -0.005375
     -0.42503     -4.56215      4.77719         0.038731      0.073073     -0.001701
      0.68211     -3.50107      7.70156        -0.010623     -0.000496      0.005906
      0.82554      5.57457      6.66175        -0.005360      0.003029     -0.008044
      0.78402      1.15352      2.90938        -0.004153     -0.006563     -0.000449
      0.90149     -1.83634      9.81123        -0.000359      0.005276     -0.000515
      0.87796      1.44698      6.87761        -0.005309     -0.011073      0.004012
      1.46622     -4.94460      9.80549         0.000016     -0.003153     -0.000840
      1.90896     -1.19258      7.46250        -0.003903     -0.006217     -0.002217
      1.76685     -0.38518      4.86293         0.004266     -0.008100      0.000011
     -2.11780      1.08072     12.20235        -0.008478      0.003948     -0.004353
      2.06441     -1.31230     12.15088        -0.008934     -0.002440      0.002876
     -1.76677      5.90292      7.25163        -0.002210     -0.005873      0.000244
      3.36645      1.17759      3.38302        -0.005036     -0.004185      0.005753
      3.66882      0.89997      6.61046        -0.002713     -0.003561     -0.005892
      4.51256      3.40657      6.95414        -0.010785     -0.000523     -0.007182
     -4.63998     -1.81333      8.16725        -0.011845     -0.005950     -0.001955
     -1.90132     -0.23768      8.19578        -0.014120      0.003029     -0.003843
     -1.89440     -0.29493     11.35528        -0.012293      0.007898     -0.008940
     -0.69191      5.04639      6.39956        -0.006000     -0.007072     -0.004393
     -0.58469      1.93820      6.49053        -0.002966     -0.007288     -0.002673
     -0.55252      1.96817      3.31957        -0.003750     -0.002199     -0.005505
      0.71434     -1.93094      8.20349        -0.011297      0.000734      0.001322
      0.74313     -1.92694     11.41470        -0.013388      0.001518     -0.003132
      0.84715     -5.00613      8.31150        -0.012083     -0.001990      0.002968
      2.03314      0.25173      3.40169        -0.006299     -0.010544     -0.001136
      4.90251      1.88032      6.46724        -0.007764     -0.001239     -0.003775
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84739300 eV

  ML energy  without entropy=     -320.84739300  ML energy(sigma->0) =     -320.84739300

      MLFF:  cpu time      0.0100: real time      0.0183
     LOOP+:  cpu time      0.0100: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.93078769 E(eV): -.32084739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1578  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31191   -14.29111   -14.22941     0.43397    -0.84197    -0.64919
  in kB     -28.49971   -28.45830   -28.33543     0.86419    -1.67664    -1.29275
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.499     -28.458     -28.335       0.864      -1.677      -1.293
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08652      0.24495      6.50623        -0.002780     -0.009002      0.000065
      0.53539     -3.94065      4.80934         0.051132      0.020536      0.011512
      1.69629     -3.18438      4.76535         0.069775     -0.008900      0.027075
      1.50423     -2.04070      4.80944         0.019730     -0.000870      0.005505
     -1.77064      3.45302      8.70081         0.018188     -0.003127      0.007499
      2.30513     -3.44788      5.64572         0.013573     -0.005766      0.008215
     -5.06112     -1.70374      9.73640        -0.008618     -0.010884     -0.001104
     -4.24394     -3.35287      7.83062        -0.003069     -0.001817     -0.006440
     -3.37135     -0.84416      7.87638        -0.008012     -0.000550      0.002630
     -1.79652      0.15768      9.78579        -0.006257      0.008897     -0.003791
     -1.78582      1.36952      2.46370        -0.007155      0.001106      0.002660
     -1.75171      1.14227      7.34231        -0.007673     -0.001931     -0.007835
     -0.91331      1.81385      4.89836         0.003498      0.001678     -0.001947
     -0.81002      3.51272      6.93549         0.007872     -0.003681      0.001135
     -0.76230     -1.32460      7.79905        -0.006487      0.001293      0.003604
     -0.54461     -1.02897     11.87042        -0.007418      0.003214     -0.005349
     -0.42473     -4.56159      4.77717         0.038811      0.072726     -0.001708
      0.68203     -3.50107      7.70160        -0.010599     -0.000491      0.005885
      0.82550      5.57460      6.66169        -0.005364      0.003060     -0.008028
      0.78399      1.15347      2.90937        -0.004154     -0.006568     -0.000436
      0.90149     -1.83630      9.81122        -0.000384      0.005270     -0.000514
      0.87792      1.44690      6.87764        -0.005321     -0.011064      0.003994
      1.46622     -4.94462      9.80549        -0.000046     -0.003168     -0.000841
      1.90893     -1.19263      7.46249        -0.003901     -0.006216     -0.002218
      1.76689     -0.38524      4.86293         0.004297     -0.008039      0.000015
     -2.11787      1.08075     12.20232        -0.008414      0.003953     -0.004340
      2.06434     -1.31232     12.15090        -0.008904     -0.002451      0.002860
     -1.76678      5.90287      7.25163        -0.002230     -0.005886      0.000243
      3.36642      1.17756      3.38307        -0.005014     -0.004186      0.005632
      3.66880      0.89994      6.61041        -0.002709     -0.003551     -0.005791
      4.51248      3.40657      6.95408        -0.010758     -0.000520     -0.007161
     -4.64003     -1.81335      8.16724        -0.011806     -0.005959     -0.001950
     -1.90138     -0.23766      8.19576        -0.014092      0.003031     -0.003835
     -1.89446     -0.29490     11.35524        -0.012249      0.007897     -0.008920
     -0.69193      5.04636      6.39954        -0.005991     -0.007060     -0.004385
     -0.58470      1.93817      6.49052        -0.002993     -0.007268     -0.002662
     -0.55253      1.96816      3.31955        -0.003740     -0.002202     -0.005481
      0.71429     -1.93094      8.20349        -0.011294      0.000736      0.001318
      0.74307     -1.92693     11.41468        -0.013364      0.001512     -0.003120
      0.84710     -5.00613      8.31152        -0.012050     -0.001988      0.002916
      2.03311      0.25168      3.40169        -0.006264     -0.010523     -0.001166
      4.90248      1.88032      6.46722        -0.007764     -0.001240     -0.003743
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84760428 eV

  ML energy  without entropy=     -320.84760428  ML energy(sigma->0) =     -320.84760428

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.93261117 E(eV): -.32084760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1579  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31218   -14.29157   -14.22709     0.43529    -0.84110    -0.64952
  in kB     -28.50024   -28.45921   -28.33081     0.86682    -1.67490    -1.29341
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.500     -28.459     -28.331       0.867      -1.675      -1.293
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08651      0.24491      6.50622        -0.002771     -0.008973      0.000101
      0.53591     -3.94044      4.80946         0.051048      0.020468      0.011487
      1.69700     -3.18447      4.76563         0.069552     -0.008769      0.027034
      1.50504     -2.04074      4.80966         0.019644     -0.000846      0.005484
     -1.76990      3.45289      8.70111         0.018150     -0.003092      0.007497
      2.30568     -3.44812      5.64605         0.013520     -0.005691      0.008214
     -5.06119     -1.70382      9.73639        -0.008605     -0.010877     -0.001104
     -4.24396     -3.35288      7.83057        -0.003032     -0.001821     -0.006419
     -3.37141     -0.84416      7.87640        -0.007995     -0.000552      0.002633
     -1.79657      0.15775      9.78577        -0.006221      0.008873     -0.003784
     -1.78588      1.36952      2.46372        -0.007118      0.001112      0.002626
     -1.75177      1.14226      7.34225        -0.007675     -0.001914     -0.007808
     -0.91328      1.81387      4.89835         0.003455      0.001680     -0.001941
     -0.80996      3.51269      6.93549         0.007871     -0.003670      0.001141
     -0.76235     -1.32459      7.79908        -0.006476      0.001299      0.003575
     -0.54466     -1.02894     11.87038        -0.007404      0.003200     -0.005323
     -0.42444     -4.56103      4.77716         0.038890      0.072380     -0.001716
      0.68195     -3.50108      7.70165        -0.010575     -0.000485      0.005865
      0.82546      5.57462      6.66163        -0.005367      0.003090     -0.008012
      0.78396      1.15342      2.90937        -0.004154     -0.006572     -0.000423
      0.90148     -1.83626      9.81122        -0.000409      0.005264     -0.000513
      0.87788      1.44681      6.87767        -0.005332     -0.011054      0.003977
      1.46622     -4.94465      9.80548        -0.000107     -0.003183     -0.000841
      1.90890     -1.19268      7.46247        -0.003899     -0.006215     -0.002219
      1.76692     -0.38530      4.86293         0.004327     -0.007979      0.000019
     -2.11793      1.08078     12.20228        -0.008351      0.003959     -0.004327
      2.06427     -1.31234     12.15093        -0.008874     -0.002463      0.002845
     -1.76680      5.90283      7.25163        -0.002250     -0.005897      0.000242
      3.36638      1.17753      3.38311        -0.004991     -0.004187      0.005512
      3.66878      0.89992      6.61036        -0.002706     -0.003542     -0.005690
      4.51240      3.40656      6.95403        -0.010731     -0.000518     -0.007140
     -4.64008     -1.81338      8.16724        -0.011768     -0.005967     -0.001945
     -1.90144     -0.23765      8.19575        -0.014063      0.003033     -0.003826
     -1.89451     -0.29486     11.35520        -0.012206      0.007897     -0.008901
     -0.69196      5.04633      6.39952        -0.005982     -0.007048     -0.004377
     -0.58471      1.93813      6.49051        -0.003019     -0.007247     -0.002651
     -0.55255      1.96815      3.31952        -0.003731     -0.002205     -0.005457
      0.71424     -1.93094      8.20350        -0.011292      0.000738      0.001314
      0.74301     -1.92692     11.41467        -0.013340      0.001506     -0.003108
      0.84705     -5.00614      8.31153        -0.012016     -0.001986      0.002865
      2.03308      0.25164      3.40168        -0.006230     -0.010502     -0.001197
      4.90244      1.88031      6.46720        -0.007763     -0.001241     -0.003711
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84781485 eV

  ML energy  without entropy=     -320.84781485  ML energy(sigma->0) =     -320.84781485

      MLFF:  cpu time      0.0099: real time      0.0211
     LOOP+:  cpu time      0.0099: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.93443362 E(eV): -.32084781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1580  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31244   -14.29202   -14.22478     0.43662    -0.84023    -0.64985
  in kB     -28.50076   -28.46011   -28.32621     0.86945    -1.67317    -1.29406
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.501     -28.460     -28.326       0.869      -1.673      -1.294
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08649      0.24487      6.50623        -0.002763     -0.008944      0.000136
      0.53643     -3.94023      4.80957         0.050964      0.020400      0.011462
      1.69771     -3.18457      4.76590         0.069330     -0.008640      0.026993
      1.50585     -2.04078      4.80989         0.019557     -0.000822      0.005463
     -1.76916      3.45276      8.70142         0.018113     -0.003057      0.007496
      2.30624     -3.44836      5.64638         0.013468     -0.005617      0.008214
     -5.06126     -1.70391      9.73638        -0.008592     -0.010870     -0.001104
     -4.24398     -3.35290      7.83052        -0.002996     -0.001824     -0.006399
     -3.37147     -0.84417      7.87642        -0.007976     -0.000553      0.002635
     -1.79661      0.15781      9.78574        -0.006185      0.008849     -0.003777
     -1.78593      1.36953      2.46374        -0.007081      0.001118      0.002593
     -1.75183      1.14224      7.34219        -0.007678     -0.001897     -0.007780
     -0.91325      1.81388      4.89833         0.003412      0.001682     -0.001935
     -0.80990      3.51266      6.93550         0.007869     -0.003660      0.001147
     -0.76240     -1.32458      7.79911        -0.006466      0.001305      0.003546
     -0.54472     -1.02892     11.87034        -0.007390      0.003185     -0.005297
     -0.42414     -4.56047      4.77715         0.038968      0.072036     -0.001723
      0.68187     -3.50108      7.70169        -0.010551     -0.000479      0.005845
      0.82542      5.57464      6.66157        -0.005370      0.003120     -0.007996
      0.78393      1.15337      2.90937        -0.004154     -0.006576     -0.000410
      0.90148     -1.83622      9.81122        -0.000434      0.005258     -0.000512
      0.87784      1.44673      6.87770        -0.005344     -0.011045      0.003959
      1.46622     -4.94467      9.80547        -0.000168     -0.003198     -0.000841
      1.90887     -1.19272      7.46245        -0.003898     -0.006214     -0.002220
      1.76695     -0.38536      4.86293         0.004356     -0.007919      0.000022
     -2.11800      1.08081     12.20225        -0.008288      0.003965     -0.004313
      2.06420     -1.31236     12.15095        -0.008844     -0.002474      0.002829
     -1.76682      5.90278      7.25163        -0.002270     -0.005909      0.000242
      3.36634      1.17749      3.38316        -0.004969     -0.004188      0.005392
      3.66876      0.89989      6.61032        -0.002703     -0.003532     -0.005590
      4.51231      3.40656      6.95397        -0.010705     -0.000516     -0.007118
     -4.64014     -1.81340      8.16723        -0.011729     -0.005976     -0.001940
     -1.90151     -0.23764      8.19573        -0.014035      0.003035     -0.003818
     -1.89456     -0.29483     11.35516        -0.012162      0.007896     -0.008881
     -0.69199      5.04630      6.39950        -0.005974     -0.007036     -0.004368
     -0.58473      1.93810      6.49050        -0.003045     -0.007225     -0.002640
     -0.55256      1.96814      3.31950        -0.003721     -0.002207     -0.005433
      0.71419     -1.93093      8.20351        -0.011289      0.000739      0.001310
      0.74295     -1.92692     11.41465        -0.013316      0.001500     -0.003096
      0.84700     -5.00615      8.31154        -0.011983     -0.001983      0.002813
      2.03305      0.25159      3.40168        -0.006196     -0.010481     -0.001227
      4.90241      1.88031      6.46719        -0.007763     -0.001243     -0.003679
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84802472 eV

  ML energy  without entropy=     -320.84802472  ML energy(sigma->0) =     -320.84802472

      MLFF:  cpu time      0.0105: real time      0.0139
     LOOP+:  cpu time      0.0105: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.93625505 E(eV): -.32084802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1581  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31269   -14.29246   -14.22247     0.43794    -0.83936    -0.65017
  in kB     -28.50127   -28.46098   -28.32161     0.87208    -1.67144    -1.29471
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.501     -28.461     -28.322       0.872      -1.671      -1.295
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08648      0.24483      6.50623        -0.002755     -0.008916      0.000171
      0.53695     -3.94002      4.80969         0.050881      0.020331      0.011436
      1.69842     -3.18466      4.76618         0.069110     -0.008512      0.026952
      1.50665     -2.04081      4.81011         0.019472     -0.000799      0.005442
     -1.76841      3.45263      8.70172         0.018075     -0.003023      0.007494
      2.30679     -3.44859      5.64672         0.013416     -0.005543      0.008213
     -5.06132     -1.70399      9.73637        -0.008579     -0.010862     -0.001104
     -4.24401     -3.35291      7.83047        -0.002961     -0.001828     -0.006378
     -3.37153     -0.84417      7.87644        -0.007958     -0.000554      0.002638
     -1.79666      0.15788      9.78571        -0.006149      0.008824     -0.003769
     -1.78599      1.36954      2.46376        -0.007045      0.001124      0.002560
     -1.75189      1.14223      7.34213        -0.007680     -0.001880     -0.007753
     -0.91323      1.81389      4.89832         0.003370      0.001684     -0.001929
     -0.80984      3.51264      6.93551         0.007867     -0.003648      0.001152
     -0.76245     -1.32457      7.79914        -0.006456      0.001311      0.003518
     -0.54478     -1.02889     11.87030        -0.007376      0.003171     -0.005272
     -0.42385     -4.55991      4.77713         0.039046      0.071692     -0.001731
      0.68178     -3.50109      7.70174        -0.010527     -0.000472      0.005825
      0.82538      5.57467      6.66150        -0.005373      0.003149     -0.007980
      0.78389      1.15332      2.90936        -0.004155     -0.006580     -0.000397
      0.90148     -1.83618      9.81121        -0.000459      0.005251     -0.000511
      0.87780      1.44664      6.87773        -0.005355     -0.011036      0.003941
      1.46622     -4.94469      9.80547        -0.000228     -0.003212     -0.000841
      1.90884     -1.19277      7.46244        -0.003896     -0.006212     -0.002221
      1.76698     -0.38543      4.86293         0.004385     -0.007859      0.000026
     -2.11806      1.08084     12.20222        -0.008225      0.003970     -0.004300
      2.06413     -1.31237     12.15097        -0.008814     -0.002485      0.002814
     -1.76683      5.90274      7.25163        -0.002291     -0.005921      0.000241
      3.36630      1.17746      3.38320        -0.004947     -0.004190      0.005274
      3.66874      0.89986      6.61027        -0.002700     -0.003522     -0.005491
      4.51223      3.40656      6.95392        -0.010678     -0.000514     -0.007097
     -4.64019     -1.81343      8.16722        -0.011691     -0.005984     -0.001935
     -1.90157     -0.23763      8.19571        -0.014006      0.003037     -0.003809
     -1.89462     -0.29480     11.35512        -0.012118      0.007895     -0.008861
     -0.69201      5.04627      6.39948        -0.005965     -0.007023     -0.004359
     -0.58474      1.93807      6.49049        -0.003072     -0.007204     -0.002629
     -0.55258      1.96813      3.31947        -0.003712     -0.002210     -0.005409
      0.71414     -1.93093      8.20351        -0.011287      0.000740      0.001305
      0.74289     -1.92691     11.41464        -0.013292      0.001494     -0.003084
      0.84694     -5.00616      8.31156        -0.011950     -0.001981      0.002762
      2.03303      0.25154      3.40167        -0.006163     -0.010460     -0.001257
      4.90237      1.88030      6.46717        -0.007763     -0.001244     -0.003647
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84823390 eV

  ML energy  without entropy=     -320.84823390  ML energy(sigma->0) =     -320.84823390

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.93807547 E(eV): -.32084823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1582  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31294   -14.29289   -14.22017     0.43926    -0.83849    -0.65050
  in kB     -28.50177   -28.46183   -28.31702     0.87472    -1.66971    -1.29536
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.502     -28.462     -28.317       0.875      -1.670      -1.295
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08647      0.24479      6.50623        -0.002747     -0.008887      0.000205
      0.53747     -3.93981      4.80981         0.050797      0.020262      0.011411
      1.69914     -3.18475      4.76646         0.068890     -0.008385      0.026910
      1.50746     -2.04085      4.81034         0.019386     -0.000776      0.005421
     -1.76767      3.45250      8.70203         0.018038     -0.002989      0.007493
      2.30735     -3.44883      5.64705         0.013364     -0.005470      0.008212
     -5.06139     -1.70407      9.73636        -0.008566     -0.010854     -0.001104
     -4.24403     -3.35292      7.83042        -0.002925     -0.001831     -0.006357
     -3.37160     -0.84418      7.87646        -0.007940     -0.000555      0.002640
     -1.79671      0.15795      9.78568        -0.006112      0.008800     -0.003762
     -1.78604      1.36955      2.46378        -0.007008      0.001130      0.002527
     -1.75195      1.14221      7.34207        -0.007682     -0.001863     -0.007726
     -0.91320      1.81391      4.89830         0.003329      0.001686     -0.001923
     -0.80978      3.51261      6.93552         0.007865     -0.003637      0.001158
     -0.76250     -1.32456      7.79916        -0.006445      0.001317      0.003489
     -0.54483     -1.02887     11.87026        -0.007362      0.003156     -0.005246
     -0.42355     -4.55936      4.77712         0.039122      0.071350     -0.001739
      0.68170     -3.50109      7.70178        -0.010503     -0.000466      0.005805
      0.82534      5.57469      6.66144        -0.005376      0.003179     -0.007964
      0.78386      1.15327      2.90936        -0.004155     -0.006583     -0.000385
      0.90148     -1.83614      9.81121        -0.000483      0.005245     -0.000510
      0.87776      1.44656      6.87776        -0.005366     -0.011026      0.003924
      1.46622     -4.94472      9.80546        -0.000288     -0.003227     -0.000841
      1.90881     -1.19282      7.46242        -0.003894     -0.006211     -0.002222
      1.76702     -0.38549      4.86293         0.004413     -0.007799      0.000029
     -2.11813      1.08087     12.20218        -0.008162      0.003975     -0.004286
      2.06407     -1.31239     12.15099        -0.008784     -0.002496      0.002798
     -1.76685      5.90269      7.25164        -0.002311     -0.005932      0.000240
      3.36626      1.17743      3.38324        -0.004925     -0.004191      0.005155
      3.66872      0.89984      6.61023        -0.002697     -0.003512     -0.005392
      4.51215      3.40655      6.95387        -0.010652     -0.000512     -0.007076
     -4.64024     -1.81346      8.16721        -0.011653     -0.005991     -0.001929
     -1.90163     -0.23761      8.19570        -0.013978      0.003039     -0.003801
     -1.89467     -0.29476     11.35508        -0.012074      0.007894     -0.008840
     -0.69204      5.04624      6.39946        -0.005957     -0.007010     -0.004350
     -0.58475      1.93804      6.49048        -0.003097     -0.007183     -0.002618
     -0.55260      1.96812      3.31945        -0.003702     -0.002212     -0.005386
      0.71409     -1.93093      8.20352        -0.011284      0.000742      0.001301
      0.74283     -1.92690     11.41463        -0.013268      0.001488     -0.003072
      0.84689     -5.00617      8.31157        -0.011917     -0.001979      0.002711
      2.03300      0.25150      3.40167        -0.006130     -0.010438     -0.001287
      4.90234      1.88030      6.46716        -0.007762     -0.001245     -0.003615
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84844238 eV

  ML energy  without entropy=     -320.84844238  ML energy(sigma->0) =     -320.84844238

      MLFF:  cpu time      0.0100: real time      0.0218
     LOOP+:  cpu time      0.0100: real time      0.0218

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.93989487 E(eV): -.32084844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1583  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31319   -14.29330   -14.21787     0.44059    -0.83763    -0.65083
  in kB     -28.50226   -28.46266   -28.31245     0.87735    -1.66800    -1.29601
  external pressure =      -28.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.43 kB
  Total+kin.   -28.502     -28.463     -28.312       0.877      -1.668      -1.296
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08646      0.24475      6.50623        -0.002739     -0.008858      0.000240
      0.53800     -3.93960      4.80993         0.050713      0.020193      0.011385
      1.69985     -3.18484      4.76673         0.068672     -0.008260      0.026868
      1.50826     -2.04088      4.81056         0.019301     -0.000754      0.005399
     -1.76693      3.45238      8.70234         0.018001     -0.002956      0.007491
      2.30790     -3.44906      5.64739         0.013313     -0.005398      0.008210
     -5.06145     -1.70416      9.73635        -0.008553     -0.010846     -0.001104
     -4.24405     -3.35294      7.83037        -0.002890     -0.001835     -0.006336
     -3.37166     -0.84418      7.87648        -0.007922     -0.000555      0.002643
     -1.79676      0.15802      9.78565        -0.006076      0.008776     -0.003755
     -1.78609      1.36956      2.46380        -0.006972      0.001136      0.002495
     -1.75200      1.14220      7.34201        -0.007684     -0.001846     -0.007698
     -0.91317      1.81392      4.89829         0.003287      0.001688     -0.001918
     -0.80972      3.51258      6.93553         0.007863     -0.003626      0.001164
     -0.76255     -1.32455      7.79919        -0.006435      0.001323      0.003460
     -0.54489     -1.02884     11.87022        -0.007348      0.003142     -0.005220
     -0.42325     -4.55880      4.77711         0.039197      0.071008     -0.001746
      0.68162     -3.50109      7.70183        -0.010479     -0.000460      0.005785
      0.82530      5.57471      6.66138        -0.005379      0.003209     -0.007948
      0.78383      1.15322      2.90936        -0.004155     -0.006586     -0.000372
      0.90147     -1.83610      9.81120        -0.000508      0.005238     -0.000509
      0.87771      1.44647      6.87779        -0.005377     -0.011016      0.003907
      1.46622     -4.94474      9.80545        -0.000348     -0.003241     -0.000841
      1.90878     -1.19287      7.46240        -0.003892     -0.006209     -0.002223
      1.76705     -0.38555      4.86293         0.004441     -0.007740      0.000032
     -2.11819      1.08090     12.20215        -0.008099      0.003981     -0.004273
      2.06400     -1.31241     12.15101        -0.008754     -0.002507      0.002783
     -1.76687      5.90265      7.25164        -0.002331     -0.005943      0.000240
      3.36622      1.17740      3.38329        -0.004902     -0.004192      0.005038
      3.66870      0.89981      6.61019        -0.002694     -0.003502     -0.005294
      4.51207      3.40655      6.95381        -0.010625     -0.000510     -0.007055
     -4.64029     -1.81348      8.16720        -0.011615     -0.005999     -0.001924
     -1.90169     -0.23760      8.19568        -0.013949      0.003041     -0.003792
     -1.89472     -0.29473     11.35504        -0.012030      0.007892     -0.008820
     -0.69206      5.04620      6.39944        -0.005949     -0.006997     -0.004341
     -0.58477      1.93801      6.49046        -0.003123     -0.007162     -0.002607
     -0.55261      1.96811      3.31943        -0.003693     -0.002214     -0.005362
      0.71404     -1.93092      8.20352        -0.011281      0.000743      0.001296
      0.74278     -1.92690     11.41461        -0.013243      0.001482     -0.003060
      0.84684     -5.00618      8.31158        -0.011884     -0.001977      0.002661
      2.03297      0.25145      3.40166        -0.006097     -0.010417     -0.001317
      4.90231      1.88029      6.46714        -0.007762     -0.001247     -0.003583
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84865017 eV

  ML energy  without entropy=     -320.84865017  ML energy(sigma->0) =     -320.84865017

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.94171327 E(eV): -.32084865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1584  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31343   -14.29371   -14.21557     0.44191    -0.83677    -0.65116
  in kB     -28.50274   -28.46347   -28.30788     0.87999    -1.66629    -1.29666
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.502     -28.463     -28.308       0.880      -1.666      -1.297
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08644      0.24471      6.50623        -0.002732     -0.008830      0.000273
      0.53852     -3.93939      4.81004         0.050630      0.020124      0.011360
      1.70056     -3.18492      4.76701         0.068454     -0.008135      0.026825
      1.50907     -2.04092      4.81078         0.019217     -0.000731      0.005378
     -1.76618      3.45225      8.70265         0.017964     -0.002922      0.007489
      2.30845     -3.44929      5.64773         0.013262     -0.005326      0.008209
     -5.06152     -1.70424      9.73635        -0.008539     -0.010837     -0.001104
     -4.24408     -3.35295      7.83032        -0.002855     -0.001838     -0.006315
     -3.37172     -0.84419      7.87650        -0.007904     -0.000556      0.002646
     -1.79681      0.15809      9.78562        -0.006040      0.008752     -0.003747
     -1.78615      1.36957      2.46382        -0.006937      0.001141      0.002462
     -1.75206      1.14218      7.34195        -0.007686     -0.001828     -0.007671
     -0.91315      1.81393      4.89827         0.003246      0.001690     -0.001912
     -0.80966      3.51255      6.93554         0.007861     -0.003615      0.001170
     -0.76260     -1.32454      7.79922        -0.006424      0.001328      0.003432
     -0.54495     -1.02882     11.87018        -0.007334      0.003127     -0.005195
     -0.42295     -4.55825      4.77709         0.039271      0.070668     -0.001754
      0.68154     -3.50110      7.70187        -0.010455     -0.000454      0.005766
      0.82526      5.57474      6.66132        -0.005381      0.003238     -0.007932
      0.78380      1.15317      2.90935        -0.004155     -0.006589     -0.000361
      0.90147     -1.83605      9.81120        -0.000533      0.005231     -0.000508
      0.87767      1.44639      6.87782        -0.005388     -0.011006      0.003890
      1.46622     -4.94477      9.80545        -0.000408     -0.003255     -0.000840
      1.90875     -1.19291      7.46238        -0.003890     -0.006207     -0.002224
      1.76708     -0.38561      4.86293         0.004468     -0.007681      0.000035
     -2.11825      1.08093     12.20212        -0.008037      0.003986     -0.004259
      2.06393     -1.31243     12.15104        -0.008724     -0.002517      0.002768
     -1.76689      5.90260      7.25164        -0.002351     -0.005954      0.000239
      3.36619      1.17737      3.38333        -0.004880     -0.004193      0.004922
      3.66868      0.89978      6.61014        -0.002692     -0.003493     -0.005196
      4.51198      3.40654      6.95376        -0.010598     -0.000508     -0.007034
     -4.64034     -1.81351      8.16719        -0.011577     -0.006006     -0.001919
     -1.90175     -0.23759      8.19566        -0.013920      0.003043     -0.003783
     -1.89478     -0.29469     11.35501        -0.011986      0.007891     -0.008799
     -0.69209      5.04617      6.39942        -0.005940     -0.006984     -0.004332
     -0.58478      1.93797      6.49045        -0.003149     -0.007141     -0.002596
     -0.55263      1.96810      3.31940        -0.003683     -0.002215     -0.005339
      0.71399     -1.93092      8.20353        -0.011278      0.000744      0.001291
      0.74272     -1.92689     11.41460        -0.013219      0.001477     -0.003048
      0.84678     -5.00619      8.31159        -0.011851     -0.001974      0.002611
      2.03294      0.25141      3.40166        -0.006065     -0.010395     -0.001346
      4.90227      1.88029      6.46712        -0.007762     -0.001248     -0.003552
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84885728 eV

  ML energy  without entropy=     -320.84885728  ML energy(sigma->0) =     -320.84885728

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.94353067 E(eV): -.32084886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1585  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31366   -14.29410   -14.21329     0.44324    -0.83592    -0.65148
  in kB     -28.50321   -28.46426   -28.30332     0.88263    -1.66458    -1.29731
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.503     -28.464     -28.303       0.883      -1.665      -1.297
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08643      0.24467      6.50623        -0.002725     -0.008801      0.000307
      0.53904     -3.93918      4.81016         0.050546      0.020055      0.011334
      1.70127     -3.18501      4.76729         0.068237     -0.008012      0.026782
      1.50987     -2.04095      4.81101         0.019133     -0.000709      0.005357
     -1.76544      3.45213      8.70295         0.017927     -0.002890      0.007487
      2.30900     -3.44952      5.64807         0.013211     -0.005255      0.008208
     -5.06159     -1.70432      9.73634        -0.008526     -0.010829     -0.001104
     -4.24410     -3.35297      7.83027        -0.002820     -0.001841     -0.006294
     -3.37178     -0.84419      7.87652        -0.007886     -0.000557      0.002649
     -1.79685      0.15815      9.78559        -0.006004      0.008727     -0.003739
     -1.78620      1.36958      2.46384        -0.006901      0.001147      0.002431
     -1.75212      1.14217      7.34189        -0.007688     -0.001811     -0.007643
     -0.91312      1.81395      4.89826         0.003205      0.001692     -0.001906
     -0.80959      3.51252      6.93555         0.007858     -0.003604      0.001176
     -0.76265     -1.32453      7.79925        -0.006414      0.001334      0.003404
     -0.54500     -1.02879     11.87014        -0.007320      0.003113     -0.005169
     -0.42265     -4.55770      4.77708         0.039344      0.070328     -0.001762
      0.68146     -3.50110      7.70192        -0.010431     -0.000448      0.005746
      0.82522      5.57476      6.66126        -0.005384      0.003267     -0.007915
      0.78377      1.15312      2.90935        -0.004155     -0.006591     -0.000349
      0.90146     -1.83601      9.81120        -0.000557      0.005225     -0.000507
      0.87763      1.44630      6.87785        -0.005399     -0.010996      0.003873
      1.46621     -4.94479      9.80544        -0.000467     -0.003269     -0.000840
      1.90872     -1.19296      7.46237        -0.003889     -0.006205     -0.002224
      1.76712     -0.38567      4.86293         0.004495     -0.007623      0.000038
     -2.11832      1.08096     12.20208        -0.007975      0.003991     -0.004246
      2.06386     -1.31245     12.15106        -0.008694     -0.002528      0.002752
     -1.76690      5.90256      7.25164        -0.002371     -0.005965      0.000238
      3.36615      1.17733      3.38337        -0.004858     -0.004194      0.004806
      3.66866      0.89975      6.61010        -0.002689     -0.003483     -0.005100
      4.51190      3.40654      6.95370        -0.010572     -0.000506     -0.007013
     -4.64039     -1.81353      8.16719        -0.011539     -0.006013     -0.001913
     -1.90181     -0.23757      8.19565        -0.013891      0.003045     -0.003774
     -1.89483     -0.29466     11.35497        -0.011942      0.007889     -0.008778
     -0.69212      5.04614      6.39940        -0.005932     -0.006971     -0.004323
     -0.58479      1.93794      6.49044        -0.003174     -0.007119     -0.002585
     -0.55265      1.96809      3.31938        -0.003674     -0.002217     -0.005316
      0.71394     -1.93092      8.20353        -0.011275      0.000745      0.001286
      0.74266     -1.92688     11.41459        -0.013194      0.001471     -0.003036
      0.84673     -5.00620      8.31161        -0.011818     -0.001972      0.002561
      2.03292      0.25136      3.40165        -0.006033     -0.010373     -0.001376
      4.90224      1.88028      6.46711        -0.007761     -0.001249     -0.003520
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84906370 eV

  ML energy  without entropy=     -320.84906370  ML energy(sigma->0) =     -320.84906370

      MLFF:  cpu time      0.0100: real time      0.0194
     LOOP+:  cpu time      0.0100: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.94534707 E(eV): -.32084906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1586  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31389   -14.29449   -14.21100     0.44456    -0.83506    -0.65181
  in kB     -28.50366   -28.46503   -28.29877     0.88527    -1.66288    -1.29796
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.503     -28.465     -28.299       0.885      -1.663      -1.298
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08642      0.24463      6.50623        -0.002718     -0.008773      0.000340
      0.53957     -3.93897      4.81028         0.050463      0.019986      0.011308
      1.70198     -3.18510      4.76756         0.068021     -0.007890      0.026739
      1.51067     -2.04098      4.81123         0.019049     -0.000687      0.005336
     -1.76469      3.45200      8.70326         0.017890     -0.002857      0.007485
      2.30955     -3.44974      5.64841         0.013160     -0.005184      0.008206
     -5.06165     -1.70441      9.73633        -0.008513     -0.010820     -0.001103
     -4.24412     -3.35298      7.83022        -0.002785     -0.001843     -0.006273
     -3.37184     -0.84419      7.87654        -0.007868     -0.000557      0.002652
     -1.79690      0.15822      9.78556        -0.005968      0.008703     -0.003732
     -1.78626      1.36958      2.46386        -0.006865      0.001153      0.002399
     -1.75218      1.14215      7.34183        -0.007690     -0.001794     -0.007616
     -0.91310      1.81396      4.89824         0.003165      0.001694     -0.001900
     -0.80953      3.51249      6.93556         0.007856     -0.003592      0.001181
     -0.76270     -1.32452      7.79927        -0.006403      0.001340      0.003375
     -0.54506     -1.02877     11.87010        -0.007306      0.003098     -0.005144
     -0.42234     -4.55714      4.77707         0.039416      0.069989     -0.001770
      0.68138     -3.50110      7.70196        -0.010407     -0.000443      0.005727
      0.82517      5.57479      6.66120        -0.005387      0.003297     -0.007898
      0.78373      1.15307      2.90935        -0.004155     -0.006593     -0.000338
      0.90146     -1.83597      9.81119        -0.000582      0.005218     -0.000506
      0.87759      1.44622      6.87788        -0.005409     -0.010985      0.003857
      1.46621     -4.94482      9.80543        -0.000525     -0.003283     -0.000840
      1.90869     -1.19301      7.46235        -0.003887     -0.006203     -0.002225
      1.76715     -0.38573      4.86293         0.004522     -0.007564      0.000041
     -2.11838      1.08099     12.20205        -0.007913      0.003996     -0.004232
      2.06379     -1.31247     12.15108        -0.008664     -0.002538      0.002737
     -1.76692      5.90251      7.25164        -0.002391     -0.005975      0.000237
      3.36611      1.17730      3.38341        -0.004836     -0.004195      0.004691
      3.66863      0.89973      6.61006        -0.002687     -0.003473     -0.005003
      4.51182      3.40654      6.95365        -0.010545     -0.000504     -0.006992
     -4.64044     -1.81356      8.16718        -0.011501     -0.006019     -0.001908
     -1.90188     -0.23756      8.19563        -0.013862      0.003047     -0.003765
     -1.89488     -0.29462     11.35493        -0.011898      0.007887     -0.008757
     -0.69214      5.04611      6.39939        -0.005924     -0.006957     -0.004314
     -0.58481      1.93791      6.49043        -0.003199     -0.007098     -0.002573
     -0.55266      1.96808      3.31936        -0.003665     -0.002218     -0.005292
      0.71389     -1.93091      8.20354        -0.011272      0.000746      0.001281
      0.74260     -1.92688     11.41457        -0.013170      0.001465     -0.003024
      0.84668     -5.00620      8.31162        -0.011785     -0.001969      0.002511
      2.03289      0.25131      3.40165        -0.006001     -0.010351     -0.001406
      4.90220      1.88027      6.46709        -0.007761     -0.001250     -0.003489
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84926944 eV

  ML energy  without entropy=     -320.84926944  ML energy(sigma->0) =     -320.84926944

      MLFF:  cpu time      0.0107: real time      0.0128
     LOOP+:  cpu time      0.0107: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.94716248 E(eV): -.32084927E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1587  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31411   -14.29486   -14.20872     0.44588    -0.83421    -0.65213
  in kB     -28.50411   -28.46577   -28.29424     0.88790    -1.66119    -1.29861
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.504     -28.466     -28.294       0.888      -1.661      -1.299
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08641      0.24458      6.50623        -0.002711     -0.008745      0.000372
      0.54009     -3.93876      4.81040         0.050379      0.019916      0.011282
      1.70269     -3.18518      4.76784         0.067805     -0.007769      0.026696
      1.51146     -2.04101      4.81146         0.018966     -0.000666      0.005315
     -1.76395      3.45188      8.70357         0.017853     -0.002825      0.007483
      2.31010     -3.44996      5.64875         0.013110     -0.005113      0.008205
     -5.06172     -1.70449      9.73632        -0.008499     -0.010811     -0.001103
     -4.24414     -3.35299      7.83018        -0.002751     -0.001846     -0.006253
     -3.37190     -0.84420      7.87656        -0.007850     -0.000557      0.002655
     -1.79695      0.15829      9.78553        -0.005931      0.008679     -0.003724
     -1.78631      1.36959      2.46388        -0.006830      0.001158      0.002368
     -1.75224      1.14214      7.34177        -0.007691     -0.001777     -0.007588
     -0.91307      1.81397      4.89823         0.003125      0.001696     -0.001894
     -0.80947      3.51247      6.93556         0.007853     -0.003581      0.001187
     -0.76275     -1.32451      7.79930        -0.006393      0.001346      0.003347
     -0.54512     -1.02875     11.87006        -0.007292      0.003084     -0.005118
     -0.42204     -4.55659      4.77705         0.039487      0.069652     -0.001778
      0.68130     -3.50111      7.70201        -0.010383     -0.000437      0.005707
      0.82513      5.57481      6.66113        -0.005389      0.003326     -0.007882
      0.78370      1.15302      2.90934        -0.004155     -0.006595     -0.000327
      0.90146     -1.83593      9.81119        -0.000606      0.005211     -0.000506
      0.87755      1.44613      6.87791        -0.005420     -0.010975      0.003840
      1.46621     -4.94484      9.80543        -0.000584     -0.003297     -0.000840
      1.90866     -1.19306      7.46233        -0.003885     -0.006200     -0.002226
      1.76719     -0.38579      4.86293         0.004547     -0.007506      0.000043
     -2.11844      1.08102     12.20202        -0.007851      0.004001     -0.004219
      2.06373     -1.31249     12.15110        -0.008633     -0.002548      0.002721
     -1.76694      5.90246      7.25165        -0.002411     -0.005985      0.000236
      3.36607      1.17727      3.38344        -0.004815     -0.004196      0.004576
      3.66861      0.89970      6.61002        -0.002685     -0.003463     -0.004908
      4.51174      3.40653      6.95359        -0.010518     -0.000502     -0.006971
     -4.64050     -1.81359      8.16717        -0.011464     -0.006025     -0.001902
     -1.90194     -0.23754      8.19561        -0.013832      0.003049     -0.003756
     -1.89494     -0.29459     11.35489        -0.011854      0.007885     -0.008735
     -0.69217      5.04608      6.39937        -0.005916     -0.006944     -0.004305
     -0.58482      1.93788      6.49042        -0.003224     -0.007076     -0.002562
     -0.55268      1.96807      3.31933        -0.003656     -0.002219     -0.005269
      0.71384     -1.93091      8.20355        -0.011269      0.000747      0.001276
      0.74254     -1.92687     11.41456        -0.013145      0.001459     -0.003012
      0.84663     -5.00621      8.31163        -0.011752     -0.001967      0.002462
      2.03286      0.25127      3.40164        -0.005970     -0.010329     -0.001435
      4.90217      1.88027      6.46708        -0.007761     -0.001252     -0.003457
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84947451 eV

  ML energy  without entropy=     -320.84947451  ML energy(sigma->0) =     -320.84947451

      MLFF:  cpu time      0.0111: real time      0.0118
     LOOP+:  cpu time      0.0111: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.94897691 E(eV): -.32084947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1588  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31433   -14.29523   -14.20645     0.44721    -0.83337    -0.65246
  in kB     -28.50454   -28.46649   -28.28971     0.89054    -1.65951    -1.29926
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.504     -28.466     -28.290       0.891      -1.660      -1.299
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08639      0.24454      6.50623        -0.002705     -0.008716      0.000404
      0.54062     -3.93855      4.81052         0.050296      0.019847      0.011255
      1.70340     -3.18526      4.76812         0.067591     -0.007650      0.026652
      1.51226     -2.04104      4.81168         0.018883     -0.000644      0.005294
     -1.76320      3.45176      8.70389         0.017816     -0.002793      0.007481
      2.31065     -3.45018      5.64909         0.013060     -0.005043      0.008203
     -5.06179     -1.70458      9.73631        -0.008486     -0.010802     -0.001102
     -4.24417     -3.35301      7.83013        -0.002716     -0.001849     -0.006232
     -3.37196     -0.84420      7.87658        -0.007832     -0.000558      0.002658
     -1.79699      0.15836      9.78550        -0.005895      0.008654     -0.003716
     -1.78637      1.36960      2.46390        -0.006795      0.001164      0.002337
     -1.75230      1.14213      7.34171        -0.007693     -0.001760     -0.007561
     -0.91305      1.81398      4.89821         0.003085      0.001697     -0.001888
     -0.80941      3.51244      6.93557         0.007850     -0.003570      0.001193
     -0.76280     -1.32450      7.79933        -0.006382      0.001351      0.003319
     -0.54518     -1.02872     11.87002        -0.007278      0.003069     -0.005093
     -0.42173     -4.55604      4.77704         0.039557      0.069315     -0.001786
      0.68122     -3.50111      7.70205        -0.010358     -0.000432      0.005688
      0.82509      5.57484      6.66107        -0.005392      0.003355     -0.007865
      0.78367      1.15297      2.90934        -0.004155     -0.006596     -0.000316
      0.90145     -1.83589      9.81118        -0.000630      0.005204     -0.000505
      0.87751      1.44605      6.87794        -0.005430     -0.010964      0.003824
      1.46620     -4.94487      9.80542        -0.000641     -0.003311     -0.000840
      1.90863     -1.19311      7.46232        -0.003883     -0.006198     -0.002227
      1.76722     -0.38585      4.86293         0.004573     -0.007449      0.000046
     -2.11850      1.08105     12.20199        -0.007789      0.004006     -0.004205
      2.06366     -1.31251     12.15112        -0.008603     -0.002558      0.002706
     -1.76696      5.90242      7.25165        -0.002430     -0.005995      0.000235
      3.36603      1.17724      3.38348        -0.004793     -0.004197      0.004463
      3.66859      0.89967      6.60998        -0.002683     -0.003453     -0.004813
      4.51165      3.40653      6.95354        -0.010492     -0.000500     -0.006950
     -4.64055     -1.81361      8.16716        -0.011426     -0.006031     -0.001897
     -1.90200     -0.23753      8.19560        -0.013803      0.003051     -0.003747
     -1.89499     -0.29455     11.35485        -0.011809      0.007882     -0.008714
     -0.69220      5.04605      6.39935        -0.005908     -0.006930     -0.004296
     -0.58484      1.93785      6.49041        -0.003248     -0.007054     -0.002551
     -0.55270      1.96806      3.31931        -0.003647     -0.002220     -0.005246
      0.71379     -1.93091      8.20355        -0.011265      0.000748      0.001271
      0.74248     -1.92687     11.41455        -0.013120      0.001453     -0.003001
      0.84657     -5.00622      8.31164        -0.011719     -0.001964      0.002413
      2.03284      0.25122      3.40164        -0.005939     -0.010307     -0.001465
      4.90214      1.88026      6.46706        -0.007761     -0.001253     -0.003426
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84967890 eV

  ML energy  without entropy=     -320.84967890  ML energy(sigma->0) =     -320.84967890

      MLFF:  cpu time      0.0102: real time      0.0180
     LOOP+:  cpu time      0.0102: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.95079035 E(eV): -.32084968E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1589  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31455   -14.29558   -14.20418     0.44853    -0.83252    -0.65278
  in kB     -28.50496   -28.46720   -28.28519     0.89318    -1.65783    -1.29991
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.505     -28.467     -28.285       0.893      -1.658      -1.300
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08638      0.24450      6.50623        -0.002699     -0.008688      0.000436
      0.54114     -3.93835      4.81063         0.050213      0.019777      0.011229
      1.70411     -3.18535      4.76840         0.067377     -0.007531      0.026608
      1.51305     -2.04107      4.81190         0.018801     -0.000623      0.005273
     -1.76246      3.45164      8.70420         0.017780     -0.002762      0.007478
      2.31120     -3.45040      5.64943         0.013010     -0.004974      0.008201
     -5.06185     -1.70466      9.73630        -0.008472     -0.010793     -0.001101
     -4.24419     -3.35302      7.83008        -0.002683     -0.001851     -0.006211
     -3.37203     -0.84421      7.87660        -0.007814     -0.000558      0.002661
     -1.79704      0.15843      9.78547        -0.005859      0.008630     -0.003708
     -1.78642      1.36961      2.46392        -0.006761      0.001170      0.002306
     -1.75236      1.14211      7.34165        -0.007694     -0.001742     -0.007533
     -0.91302      1.81400      4.89820         0.003046      0.001699     -0.001883
     -0.80935      3.51241      6.93558         0.007848     -0.003558      0.001198
     -0.76285     -1.32449      7.79935        -0.006372      0.001357      0.003291
     -0.54523     -1.02870     11.86997        -0.007264      0.003054     -0.005068
     -0.42142     -4.55550      4.77703         0.039626      0.068980     -0.001794
      0.68113     -3.50111      7.70210        -0.010334     -0.000426      0.005668
      0.82505      5.57486      6.66101        -0.005395      0.003383     -0.007848
      0.78364      1.15291      2.90934        -0.004154     -0.006597     -0.000305
      0.90145     -1.83585      9.81118        -0.000655      0.005197     -0.000504
      0.87746      1.44596      6.87797        -0.005441     -0.010953      0.003808
      1.46620     -4.94489      9.80541        -0.000699     -0.003324     -0.000840
      1.90860     -1.19316      7.46230        -0.003881     -0.006195     -0.002228
      1.76726     -0.38591      4.86293         0.004597     -0.007391      0.000048
     -2.11857      1.08109     12.20195        -0.007728      0.004011     -0.004191
      2.06359     -1.31253     12.15114        -0.008573     -0.002568      0.002690
     -1.76698      5.90237      7.25165        -0.002450     -0.006005      0.000235
      3.36600      1.17720      3.38352        -0.004771     -0.004198      0.004350
      3.66857      0.89964      6.60994        -0.002681     -0.003443     -0.004719
      4.51157      3.40652      6.95348        -0.010465     -0.000498     -0.006928
     -4.64060     -1.81364      8.16715        -0.011388     -0.006037     -0.001891
     -1.90206     -0.23752      8.19558        -0.013773      0.003053     -0.003738
     -1.89504     -0.29452     11.35481        -0.011765      0.007880     -0.008692
     -0.69222      5.04602      6.39933        -0.005900     -0.006916     -0.004286
     -0.58485      1.93782      6.49040        -0.003273     -0.007033     -0.002540
     -0.55271      1.96805      3.31928        -0.003638     -0.002221     -0.005223
      0.71374     -1.93090      8.20356        -0.011262      0.000749      0.001266
      0.74242     -1.92686     11.41453        -0.013095      0.001447     -0.002989
      0.84652     -5.00623      8.31165        -0.011687     -0.001961      0.002364
      2.03281      0.25118      3.40163        -0.005909     -0.010285     -0.001494
      4.90210      1.88026      6.46704        -0.007761     -0.001254     -0.003395
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.84988262 eV

  ML energy  without entropy=     -320.84988262  ML energy(sigma->0) =     -320.84988262

      MLFF:  cpu time      0.0127: real time      0.0160
     LOOP+:  cpu time      0.0127: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.95260282 E(eV): -.32084988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1590  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31475   -14.29592   -14.20192     0.44986    -0.83168    -0.65311
  in kB     -28.50538   -28.46788   -28.28068     0.89582    -1.65616    -1.30056
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.505     -28.468     -28.281       0.896      -1.656      -1.300
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08637      0.24446      6.50623        -0.002694     -0.008660      0.000468
      0.54167     -3.93814      4.81075         0.050130      0.019707      0.011202
      1.70481     -3.18543      4.76868         0.067165     -0.007414      0.026563
      1.51385     -2.04110      4.81212         0.018719     -0.000602      0.005252
     -1.76171      3.45152      8.70451         0.017743     -0.002730      0.007475
      2.31175     -3.45061      5.64977         0.012960     -0.004905      0.008198
     -5.06192     -1.70475      9.73629        -0.008458     -0.010783     -0.001100
     -4.24421     -3.35304      7.83003        -0.002649     -0.001853     -0.006190
     -3.37209     -0.84421      7.87662        -0.007796     -0.000558      0.002664
     -1.79709      0.15850      9.78545        -0.005822      0.008605     -0.003700
     -1.78647      1.36962      2.46394        -0.006726      0.001175      0.002276
     -1.75242      1.14210      7.34159        -0.007695     -0.001725     -0.007506
     -0.91300      1.81401      4.89818         0.003006      0.001701     -0.001877
     -0.80929      3.51238      6.93559         0.007845     -0.003547      0.001204
     -0.76290     -1.32448      7.79938        -0.006361      0.001362      0.003263
     -0.54529     -1.02867     11.86993        -0.007250      0.003040     -0.005042
     -0.42112     -4.55495      4.77701         0.039693      0.068645     -0.001803
      0.68105     -3.50112      7.70214        -0.010310     -0.000421      0.005649
      0.82501      5.57489      6.66095        -0.005397      0.003412     -0.007831
      0.78360      1.15286      2.90934        -0.004154     -0.006598     -0.000295
      0.90144     -1.83581      9.81118        -0.000679      0.005190     -0.000503
      0.87742      1.44588      6.87800        -0.005451     -0.010942      0.003792
      1.46620     -4.94492      9.80541        -0.000756     -0.003338     -0.000839
      1.90857     -1.19320      7.46228        -0.003880     -0.006192     -0.002228
      1.76729     -0.38597      4.86293         0.004622     -0.007334      0.000050
     -2.11863      1.08112     12.20192        -0.007667      0.004015     -0.004177
      2.06352     -1.31255     12.15117        -0.008543     -0.002578      0.002675
     -1.76700      5.90232      7.25165        -0.002470     -0.006015      0.000234
      3.36596      1.17717      3.38356        -0.004750     -0.004199      0.004238
      3.66855      0.89962      6.60990        -0.002679     -0.003433     -0.004625
      4.51149      3.40652      6.95343        -0.010438     -0.000496     -0.006907
     -4.64065     -1.81367      8.16714        -0.011351     -0.006042     -0.001885
     -1.90212     -0.23750      8.19556        -0.013744      0.003055     -0.003729
     -1.89509     -0.29448     11.35477        -0.011721      0.007877     -0.008670
     -0.69225      5.04599      6.39931        -0.005892     -0.006901     -0.004277
     -0.58486      1.93779      6.49038        -0.003297     -0.007011     -0.002529
     -0.55273      1.96804      3.31926        -0.003629     -0.002222     -0.005201
      0.71369     -1.93090      8.20356        -0.011258      0.000750      0.001261
      0.74237     -1.92685     11.41452        -0.013070      0.001441     -0.002978
      0.84647     -5.00624      8.31166        -0.011654     -0.001959      0.002316
      2.03278      0.25113      3.40162        -0.005879     -0.010262     -0.001523
      4.90207      1.88025      6.46703        -0.007761     -0.001256     -0.003364
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85008567 eV

  ML energy  without entropy=     -320.85008567  ML energy(sigma->0) =     -320.85008567

      MLFF:  cpu time      0.0160: real time      0.0163
     LOOP+:  cpu time      0.0160: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.95441432 E(eV): -.32085009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1591  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31495   -14.29625   -14.19966     0.45118    -0.83085    -0.65343
  in kB     -28.50578   -28.46854   -28.27619     0.89846    -1.65449    -1.30120
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.506     -28.468     -28.276       0.898      -1.654      -1.301
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08636      0.24442      6.50624        -0.002688     -0.008632      0.000499
      0.54219     -3.93793      4.81087         0.050046      0.019637      0.011176
      1.70552     -3.18551      4.76896         0.066953     -0.007298      0.026518
      1.51464     -2.04112      4.81235         0.018637     -0.000581      0.005231
     -1.76096      3.45141      8.70482         0.017707     -0.002700      0.007473
      2.31230     -3.45083      5.65012         0.012911     -0.004837      0.008196
     -5.06199     -1.70483      9.73629        -0.008445     -0.010774     -0.001100
     -4.24423     -3.35305      7.82998        -0.002615     -0.001855     -0.006169
     -3.37215     -0.84422      7.87664        -0.007778     -0.000557      0.002667
     -1.79713      0.15856      9.78542        -0.005786      0.008581     -0.003691
     -1.78653      1.36963      2.46396        -0.006692      0.001181      0.002245
     -1.75248      1.14208      7.34153        -0.007697     -0.001708     -0.007478
     -0.91297      1.81402      4.89817         0.002968      0.001703     -0.001871
     -0.80923      3.51235      6.93560         0.007841     -0.003535      0.001209
     -0.76295     -1.32447      7.79940        -0.006350      0.001368      0.003235
     -0.54535     -1.02865     11.86989        -0.007236      0.003025     -0.005017
     -0.42081     -4.55441      4.77700         0.039760      0.068311     -0.001811
      0.68097     -3.50112      7.70218        -0.010286     -0.000416      0.005630
      0.82496      5.57492      6.66089        -0.005399      0.003440     -0.007814
      0.78357      1.15281      2.90933        -0.004154     -0.006598     -0.000284
      0.90144     -1.83577      9.81117        -0.000703      0.005183     -0.000503
      0.87738      1.44579      6.87803        -0.005461     -0.010931      0.003777
      1.46619     -4.94495      9.80540        -0.000813     -0.003351     -0.000839
      1.90854     -1.19325      7.46226        -0.003878     -0.006190     -0.002229
      1.76733     -0.38603      4.86294         0.004646     -0.007277      0.000052
     -2.11869      1.08115     12.20189        -0.007606      0.004020     -0.004164
      2.06345     -1.31257     12.15119        -0.008513     -0.002587      0.002659
     -1.76702      5.90228      7.25165        -0.002490     -0.006024      0.000233
      3.36592      1.17714      3.38359        -0.004728     -0.004200      0.004126
      3.66853      0.89959      6.60986        -0.002678     -0.003422     -0.004532
      4.51141      3.40652      6.95337        -0.010412     -0.000494     -0.006886
     -4.64070     -1.81369      8.16713        -0.011313     -0.006047     -0.001880
     -1.90218     -0.23749      8.19555        -0.013714      0.003057     -0.003719
     -1.89515     -0.29445     11.35473        -0.011677      0.007874     -0.008648
     -0.69227      5.04596      6.39929        -0.005884     -0.006887     -0.004267
     -0.58488      1.93775      6.49037        -0.003321     -0.006989     -0.002518
     -0.55274      1.96803      3.31924        -0.003620     -0.002222     -0.005178
      0.71364     -1.93090      8.20357        -0.011255      0.000750      0.001255
      0.74231     -1.92685     11.41451        -0.013045      0.001435     -0.002966
      0.84642     -5.00625      8.31167        -0.011622     -0.001956      0.002268
      2.03276      0.25108      3.40162        -0.005849     -0.010239     -0.001552
      4.90203      1.88025      6.46701        -0.007761     -0.001257     -0.003333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85028806 eV

  ML energy  without entropy=     -320.85028806  ML energy(sigma->0) =     -320.85028806

      MLFF:  cpu time      0.0099: real time      0.0149
     LOOP+:  cpu time      0.0099: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.95622485 E(eV): -.32085029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1592  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31515   -14.29657   -14.19741     0.45251    -0.83001    -0.65376
  in kB     -28.50617   -28.46918   -28.27170     0.90109    -1.65283    -1.30185
  external pressure =      -28.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.42 kB
  Total+kin.   -28.506     -28.469     -28.272       0.901      -1.653      -1.302
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08634      0.24438      6.50624        -0.002683     -0.008604      0.000529
      0.54272     -3.93772      4.81099         0.049963      0.019567      0.011149
      1.70623     -3.18559      4.76924         0.066742     -0.007183      0.026473
      1.51543     -2.04115      4.81257         0.018556     -0.000561      0.005210
     -1.76022      3.45129      8.70514         0.017670     -0.002669      0.007470
      2.31285     -3.45104      5.65046         0.012862     -0.004769      0.008194
     -5.06205     -1.70492      9.73628        -0.008431     -0.010764     -0.001099
     -4.24425     -3.35307      7.82993        -0.002582     -0.001857     -0.006148
     -3.37221     -0.84422      7.87667        -0.007760     -0.000557      0.002670
     -1.79718      0.15863      9.78539        -0.005750      0.008556     -0.003683
     -1.78658      1.36964      2.46397        -0.006658      0.001186      0.002216
     -1.75254      1.14207      7.34147        -0.007698     -0.001691     -0.007451
     -0.91295      1.81404      4.89815         0.002929      0.001704     -0.001865
     -0.80917      3.51233      6.93561         0.007838     -0.003524      0.001214
     -0.76300     -1.32446      7.79943        -0.006340      0.001374      0.003207
     -0.54540     -1.02863     11.86985        -0.007222      0.003010     -0.004992
     -0.42049     -4.55386      4.77698         0.039826      0.067979     -0.001819
      0.68089     -3.50112      7.70223        -0.010262     -0.000411      0.005611
      0.82492      5.57494      6.66083        -0.005402      0.003469     -0.007796
      0.78354      1.15276      2.90933        -0.004153     -0.006598     -0.000275
      0.90143     -1.83573      9.81117        -0.000727      0.005175     -0.000502
      0.87734      1.44570      6.87806        -0.005470     -0.010919      0.003761
      1.46619     -4.94497      9.80539        -0.000870     -0.003365     -0.000838
      1.90851     -1.19330      7.46225        -0.003876     -0.006187     -0.002230
      1.76736     -0.38608      4.86294         0.004669     -0.007221      0.000054
     -2.11875      1.08118     12.20185        -0.007546      0.004025     -0.004150
      2.06339     -1.31259     12.15121        -0.008484     -0.002597      0.002644
     -1.76704      5.90223      7.25165        -0.002510     -0.006033      0.000232
      3.36588      1.17710      3.38363        -0.004707     -0.004201      0.004016
      3.66851      0.89956      6.60983        -0.002676     -0.003412     -0.004440
      4.51132      3.40651      6.95332        -0.010385     -0.000492     -0.006865
     -4.64075     -1.81372      8.16713        -0.011276     -0.006051     -0.001874
     -1.90225     -0.23748      8.19553        -0.013684      0.003059     -0.003709
     -1.89520     -0.29441     11.35469        -0.011633      0.007871     -0.008626
     -0.69230      5.04593      6.39927        -0.005876     -0.006872     -0.004257
     -0.58489      1.93772      6.49036        -0.003345     -0.006967     -0.002506
     -0.55276      1.96802      3.31921        -0.003611     -0.002222     -0.005155
      0.71359     -1.93089      8.20357        -0.011251      0.000751      0.001250
      0.74225     -1.92684     11.41449        -0.013020      0.001429     -0.002955
      0.84636     -5.00626      8.31168        -0.011590     -0.001954      0.002220
      2.03273      0.25104      3.40161        -0.005820     -0.010217     -0.001581
      4.90200      1.88024      6.46700        -0.007761     -0.001258     -0.003303
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85048978 eV

  ML energy  without entropy=     -320.85048978  ML energy(sigma->0) =     -320.85048978

      MLFF:  cpu time      0.0097: real time      0.0190
     LOOP+:  cpu time      0.0097: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.95803443 E(eV): -.32085049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1593  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31535   -14.29688   -14.19517     0.45383    -0.82918    -0.65409
  in kB     -28.50657   -28.46979   -28.26725     0.90373    -1.65117    -1.30251
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.506     -28.470     -28.267       0.904      -1.651      -1.302
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08633      0.24434      6.50624        -0.002678     -0.008576      0.000559
      0.54325     -3.93751      4.81110         0.049880      0.019496      0.011121
      1.70694     -3.18567      4.76952         0.066532     -0.007069      0.026428
      1.51622     -2.04118      4.81279         0.018475     -0.000540      0.005189
     -1.75947      3.45117      8.70545         0.017636     -0.002639      0.007469
      2.31339     -3.45124      5.65081         0.012813     -0.004702      0.008191
     -5.06212     -1.70500      9.73627        -0.008417     -0.010754     -0.001098
     -4.24427     -3.35308      7.82988        -0.002549     -0.001859     -0.006127
     -3.37227     -0.84422      7.87669        -0.007742     -0.000557      0.002674
     -1.79723      0.15870      9.78536        -0.005713      0.008532     -0.003675
     -1.78663      1.36965      2.46399        -0.006625      0.001191      0.002186
     -1.75260      1.14206      7.34141        -0.007698     -0.001673     -0.007423
     -0.91292      1.81405      4.89814         0.002891      0.001706     -0.001859
     -0.80910      3.51230      6.93562         0.007835     -0.003512      0.001220
     -0.76305     -1.32445      7.79946        -0.006329      0.001379      0.003179
     -0.54546     -1.02860     11.86981        -0.007208      0.002996     -0.004966
     -0.42018     -4.55332      4.77697         0.039889      0.067647     -0.001830
      0.68081     -3.50113      7.70227        -0.010238     -0.000406      0.005591
      0.82488      5.57497      6.66076        -0.005404      0.003497     -0.007779
      0.78351      1.15271      2.90933        -0.004152     -0.006598     -0.000265
      0.90143     -1.83569      9.81116        -0.000751      0.005168     -0.000501
      0.87729      1.44562      6.87809        -0.005480     -0.010908      0.003745
      1.46618     -4.94500      9.80539        -0.000926     -0.003378     -0.000838
      1.90848     -1.19335      7.46223        -0.003874     -0.006184     -0.002230
      1.76740     -0.38614      4.86294         0.004692     -0.007164      0.000056
     -2.11881      1.08121     12.20182        -0.007485      0.004029     -0.004136
      2.06332     -1.31261     12.15123        -0.008454     -0.002606      0.002628
     -1.76705      5.90218      7.25166        -0.002529     -0.006042      0.000231
      3.36585      1.17707      3.38366        -0.004686     -0.004202      0.003906
      3.66849      0.89954      6.60979        -0.002675     -0.003402     -0.004349
      4.51124      3.40651      6.95326        -0.010358     -0.000490     -0.006844
     -4.64080     -1.81375      8.16712        -0.011239     -0.006056     -0.001868
     -1.90231     -0.23746      8.19551        -0.013654      0.003061     -0.003700
     -1.89525     -0.29438     11.35465        -0.011589      0.007868     -0.008604
     -0.69233      5.04589      6.39925        -0.005868     -0.006857     -0.004247
     -0.58491      1.93769      6.49035        -0.003368     -0.006945     -0.002495
     -0.55278      1.96801      3.31919        -0.003602     -0.002222     -0.005133
      0.71354     -1.93089      8.20358        -0.011247      0.000752      0.001245
      0.74219     -1.92683     11.41448        -0.012995      0.001423     -0.002943
      0.84631     -5.00627      8.31170        -0.011557     -0.001951      0.002173
      2.03270      0.25099      3.40160        -0.005790     -0.010194     -0.001609
      4.90196      1.88024      6.46698        -0.007761     -0.001259     -0.003272
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85069085 eV

  ML energy  without entropy=     -320.85069085  ML energy(sigma->0) =     -320.85069085

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.95984304 E(eV): -.32085069E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1594  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31554   -14.29718   -14.19293     0.45516    -0.82835    -0.65442
  in kB     -28.50694   -28.47039   -28.26279     0.90637    -1.64953    -1.30316
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.507     -28.470     -28.263       0.906      -1.650      -1.303
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08632      0.24430      6.50624        -0.002674     -0.008548      0.000589
      0.54378     -3.93731      4.81122         0.049797      0.019426      0.011094
      1.70764     -3.18575      4.76980         0.066323     -0.006956      0.026382
      1.51701     -2.04120      4.81301         0.018395     -0.000520      0.005168
     -1.75872      3.45106      8.70577         0.017600     -0.002610      0.007465
      2.31394     -3.45145      5.65115         0.012764     -0.004635      0.008188
     -5.06219     -1.70509      9.73626        -0.008403     -0.010744     -0.001097
     -4.24429     -3.35310      7.82983        -0.002516     -0.001861     -0.006106
     -3.37233     -0.84423      7.87671        -0.007723     -0.000556      0.002677
     -1.79727      0.15877      9.78533        -0.005677      0.008507     -0.003666
     -1.78669      1.36966      2.46401        -0.006591      0.001197      0.002157
     -1.75266      1.14204      7.34135        -0.007699     -0.001656     -0.007395
     -0.91290      1.81406      4.89812         0.002853      0.001708     -0.001853
     -0.80904      3.51227      6.93563         0.007832     -0.003500      0.001225
     -0.76310     -1.32443      7.79948        -0.006318      0.001384      0.003152
     -0.54552     -1.02858     11.86977        -0.007194      0.002981     -0.004941
     -0.41987     -4.55278      4.77696         0.039953      0.067317     -0.001838
      0.68073     -3.50113      7.70232        -0.010214     -0.000401      0.005572
      0.82484      5.57500      6.66070        -0.005407      0.003525     -0.007762
      0.78347      1.15265      2.90933        -0.004152     -0.006597     -0.000255
      0.90142     -1.83565      9.81116        -0.000775      0.005161     -0.000501
      0.87725      1.44553      6.87812        -0.005490     -0.010896      0.003730
      1.46617     -4.94502      9.80538        -0.000981     -0.003391     -0.000837
      1.90845     -1.19340      7.46221        -0.003872     -0.006181     -0.002231
      1.76744     -0.38620      4.86294         0.004714     -0.007108      0.000058
     -2.11887      1.08124     12.20179        -0.007425      0.004033     -0.004122
      2.06325     -1.31263     12.15125        -0.008424     -0.002615      0.002612
     -1.76707      5.90213      7.25166        -0.002549     -0.006051      0.000230
      3.36581      1.17704      3.38369        -0.004664     -0.004203      0.003797
      3.66847      0.89951      6.60975        -0.002674     -0.003392     -0.004258
      4.51116      3.40650      6.95321        -0.010332     -0.000488     -0.006823
     -4.64085     -1.81378      8.16711        -0.011202     -0.006060     -0.001862
     -1.90237     -0.23745      8.19550        -0.013624      0.003063     -0.003690
     -1.89531     -0.29434     11.35462        -0.011545      0.007865     -0.008581
     -0.69235      5.04586      6.39923        -0.005860     -0.006842     -0.004237
     -0.58492      1.93766      6.49034        -0.003391     -0.006923     -0.002484
     -0.55279      1.96800      3.31917        -0.003593     -0.002222     -0.005111
      0.71349     -1.93089      8.20359        -0.011243      0.000753      0.001239
      0.74213     -1.92683     11.41447        -0.012970      0.001417     -0.002932
      0.84626     -5.00627      8.31171        -0.011525     -0.001949      0.002126
      2.03268      0.25094      3.40160        -0.005762     -0.010171     -0.001638
      4.90193      1.88023      6.46697        -0.007761     -0.001261     -0.003242
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85089126 eV

  ML energy  without entropy=     -320.85089126  ML energy(sigma->0) =     -320.85089126

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.96165071 E(eV): -.32085089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1595  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31572   -14.29747   -14.19069     0.45648    -0.82753    -0.65474
  in kB     -28.50730   -28.47097   -28.25833     0.90900    -1.64789    -1.30380
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.507     -28.471     -28.258       0.909      -1.648      -1.304
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08630      0.24426      6.50625        -0.002669     -0.008520      0.000619
      0.54430     -3.93710      4.81134         0.049714      0.019355      0.011067
      1.70835     -3.18582      4.77008         0.066115     -0.006844      0.026337
      1.51779     -2.04123      4.81323         0.018315     -0.000500      0.005147
     -1.75797      3.45095      8.70608         0.017564     -0.002580      0.007462
      2.31448     -3.45165      5.65150         0.012715     -0.004568      0.008186
     -5.06225     -1.70517      9.73625        -0.008389     -0.010733     -0.001096
     -4.24431     -3.35311      7.82978        -0.002484     -0.001862     -0.006085
     -3.37240     -0.84423      7.87673        -0.007705     -0.000556      0.002680
     -1.79732      0.15884      9.78530        -0.005641      0.008483     -0.003658
     -1.78674      1.36967      2.46403        -0.006558      0.001202      0.002128
     -1.75273      1.14203      7.34130        -0.007700     -0.001639     -0.007368
     -0.91288      1.81408      4.89811         0.002816      0.001709     -0.001847
     -0.80898      3.51224      6.93564         0.007828     -0.003489      0.001230
     -0.76315     -1.32442      7.79951        -0.006308      0.001390      0.003124
     -0.54558     -1.02855     11.86974        -0.007180      0.002966     -0.004916
     -0.41955     -4.55224      4.77694         0.040016      0.066988     -0.001847
      0.68065     -3.50113      7.70236        -0.010190     -0.000396      0.005553
      0.82479      5.57502      6.66064        -0.005409      0.003553     -0.007744
      0.78344      1.15260      2.90932        -0.004151     -0.006596     -0.000246
      0.90142     -1.83561      9.81116        -0.000799      0.005153     -0.000500
      0.87721      1.44544      6.87815        -0.005499     -0.010884      0.003715
      1.46617     -4.94505      9.80537        -0.001037     -0.003404     -0.000837
      1.90841     -1.19345      7.46219        -0.003871     -0.006177     -0.002232
      1.76747     -0.38626      4.86294         0.004736     -0.007053      0.000060
     -2.11893      1.08128     12.20175        -0.007365      0.004038     -0.004108
      2.06318     -1.31265     12.15127        -0.008394     -0.002624      0.002597
     -1.76709      5.90209      7.25166        -0.002569     -0.006060      0.000229
      3.36577      1.17700      3.38372        -0.004643     -0.004204      0.003688
      3.66844      0.89948      6.60972        -0.002673     -0.003381     -0.004167
      4.51108      3.40650      6.95315        -0.010305     -0.000486     -0.006802
     -4.64090     -1.81380      8.16710        -0.011165     -0.006063     -0.001856
     -1.90243     -0.23744      8.19548        -0.013594      0.003065     -0.003680
     -1.89536     -0.29430     11.35458        -0.011501      0.007862     -0.008558
     -0.69238      5.04583      6.39921        -0.005852     -0.006827     -0.004227
     -0.58494      1.93763      6.49033        -0.003415     -0.006901     -0.002473
     -0.55281      1.96799      3.31914        -0.003585     -0.002222     -0.005088
      0.71344     -1.93088      8.20359        -0.011239      0.000754      0.001234
      0.74207     -1.92682     11.41445        -0.012944      0.001411     -0.002921
      0.84621     -5.00628      8.31172        -0.011493     -0.001946      0.002079
      2.03265      0.25090      3.40159        -0.005733     -0.010147     -0.001666
      4.90189      1.88022      6.46695        -0.007761     -0.001262     -0.003211
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85109102 eV

  ML energy  without entropy=     -320.85109102  ML energy(sigma->0) =     -320.85109102

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.96345743 E(eV): -.32085109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1596  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31590   -14.29775   -14.18846     0.45780    -0.82671    -0.65506
  in kB     -28.50766   -28.47152   -28.25389     0.91164    -1.64625    -1.30445
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.507     -28.471     -28.254       0.912      -1.646      -1.304
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08629      0.24422      6.50625        -0.002665     -0.008493      0.000648
      0.54483     -3.93689      4.81146         0.049631      0.019284      0.011039
      1.70906     -3.18590      4.77036         0.065907     -0.006733      0.026291
      1.51858     -2.04125      4.81345         0.018236     -0.000481      0.005126
     -1.75723      3.45083      8.70640         0.017528     -0.002551      0.007458
      2.31503     -3.45185      5.65185         0.012667     -0.004503      0.008183
     -5.06232     -1.70526      9.73624        -0.008375     -0.010723     -0.001095
     -4.24433     -3.35312      7.82974        -0.002451     -0.001864     -0.006064
     -3.37246     -0.84424      7.87675        -0.007687     -0.000555      0.002684
     -1.79736      0.15890      9.78527        -0.005604      0.008458     -0.003649
     -1.78679      1.36968      2.46404        -0.006525      0.001207      0.002099
     -1.75279      1.14202      7.34124        -0.007700     -0.001622     -0.007340
     -0.91285      1.81409      4.89809         0.002778      0.001711     -0.001841
     -0.80892      3.51221      6.93565         0.007824     -0.003477      0.001235
     -0.76320     -1.32441      7.79953        -0.006297      0.001395      0.003096
     -0.54563     -1.02853     11.86970        -0.007165      0.002951     -0.004890
     -0.41923     -4.55170      4.77693         0.040078      0.066659     -0.001856
      0.68056     -3.50114      7.70241        -0.010166     -0.000391      0.005534
      0.82475      5.57505      6.66058        -0.005411      0.003581     -0.007726
      0.78341      1.15255      2.90932        -0.004150     -0.006595     -0.000237
      0.90141     -1.83556      9.81115        -0.000822      0.005146     -0.000500
      0.87716      1.44536      6.87818        -0.005509     -0.010872      0.003700
      1.46616     -4.94508      9.80537        -0.001092     -0.003417     -0.000836
      1.90838     -1.19350      7.46218        -0.003869     -0.006174     -0.002232
      1.76751     -0.38631      4.86294         0.004758     -0.006997      0.000061
     -2.11899      1.08131     12.20172        -0.007306      0.004042     -0.004094
      2.06312     -1.31267     12.15129        -0.008364     -0.002633      0.002581
     -1.76711      5.90204      7.25166        -0.002588     -0.006068      0.000227
      3.36573      1.17697      3.38376        -0.004622     -0.004205      0.003581
      3.66842      0.89946      6.60968        -0.002672     -0.003371     -0.004078
      4.51100      3.40650      6.95310        -0.010279     -0.000485     -0.006781
     -4.64096     -1.81383      8.16709        -0.011128     -0.006067     -0.001850
     -1.90249     -0.23742      8.19546        -0.013564      0.003067     -0.003670
     -1.89541     -0.29427     11.35454        -0.011457      0.007859     -0.008536
     -0.69241      5.04580      6.39919        -0.005845     -0.006812     -0.004217
     -0.58495      1.93760      6.49032        -0.003437     -0.006879     -0.002461
     -0.55283      1.96798      3.31912        -0.003576     -0.002221     -0.005066
      0.71339     -1.93088      8.20360        -0.011234      0.000754      0.001228
      0.74201     -1.92681     11.41444        -0.012919      0.001405     -0.002909
      0.84616     -5.00629      8.31173        -0.011461     -0.001944      0.002033
      2.03262      0.25085      3.40158        -0.005705     -0.010124     -0.001695
      4.90186      1.88022      6.46694        -0.007761     -0.001263     -0.003181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85129012 eV

  ML energy  without entropy=     -320.85129012  ML energy(sigma->0) =     -320.85129012

      MLFF:  cpu time      0.0098: real time      0.0200
     LOOP+:  cpu time      0.0098: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.96526321 E(eV): -.32085129E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1597  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31607   -14.29802   -14.18623     0.45913    -0.82589    -0.65539
  in kB     -28.50799   -28.47206   -28.24944     0.91427    -1.64463    -1.30510
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.508     -28.472     -28.249       0.914      -1.645      -1.305
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08628      0.24418      6.50625        -0.002661     -0.008465      0.000677
      0.54536     -3.93669      4.81158         0.049548      0.019213      0.011011
      1.70976     -3.18597      4.77064         0.065701     -0.006624      0.026245
      1.51936     -2.04127      4.81367         0.018157     -0.000461      0.005105
     -1.75648      3.45072      8.70672         0.017492     -0.002522      0.007454
      2.31557     -3.45205      5.65219         0.012619     -0.004437      0.008180
     -5.06239     -1.70534      9.73623        -0.008361     -0.010712     -0.001094
     -4.24435     -3.35314      7.82969        -0.002419     -0.001865     -0.006044
     -3.37252     -0.84424      7.87677        -0.007669     -0.000554      0.002687
     -1.79741      0.15897      9.78524        -0.005568      0.008433     -0.003641
     -1.78684      1.36969      2.46406        -0.006492      0.001213      0.002071
     -1.75285      1.14200      7.34118        -0.007700     -0.001605     -0.007312
     -0.91283      1.81411      4.89808         0.002741      0.001712     -0.001836
     -0.80885      3.51219      6.93566         0.007821     -0.003465      0.001240
     -0.76325     -1.32440      7.79956        -0.006286      0.001400      0.003069
     -0.54569     -1.02851     11.86966        -0.007151      0.002936     -0.004865
     -0.41892     -4.55116      4.77691         0.040138      0.066331     -0.001863
      0.68048     -3.50114      7.70245        -0.010142     -0.000386      0.005515
      0.82471      5.57508      6.66052        -0.005413      0.003608     -0.007708
      0.78337      1.15250      2.90932        -0.004149     -0.006593     -0.000228
      0.90141     -1.83552      9.81115        -0.000846      0.005138     -0.000499
      0.87712      1.44527      6.87821        -0.005518     -0.010860      0.003685
      1.46615     -4.94510      9.80536        -0.001146     -0.003429     -0.000835
      1.90835     -1.19355      7.46216        -0.003867     -0.006170     -0.002233
      1.76755     -0.38637      4.86294         0.004779     -0.006942      0.000063
     -2.11905      1.08134     12.20169        -0.007246      0.004046     -0.004080
      2.06305     -1.31269     12.15131        -0.008335     -0.002642      0.002566
     -1.76713      5.90199      7.25166        -0.002608     -0.006076      0.000226
      3.36570      1.17694      3.38379        -0.004601     -0.004206      0.003474
      3.66840      0.89943      6.60965        -0.002671     -0.003361     -0.003989
      4.51091      3.40649      6.95305        -0.010252     -0.000483     -0.006760
     -4.64101     -1.81386      8.16708        -0.011091     -0.006070     -0.001843
     -1.90256     -0.23741      8.19545        -0.013534      0.003069     -0.003660
     -1.89546     -0.29423     11.35450        -0.011413      0.007855     -0.008513
     -0.69243      5.04577      6.39917        -0.005837     -0.006797     -0.004207
     -0.58497      1.93756      6.49030        -0.003460     -0.006857     -0.002450
     -0.55284      1.96797      3.31910        -0.003568     -0.002220     -0.005044
      0.71334     -1.93088      8.20360        -0.011230      0.000755      0.001222
      0.74195     -1.92681     11.41443        -0.012893      0.001399     -0.002898
      0.84610     -5.00630      8.31174        -0.011429     -0.001941      0.001987
      2.03260      0.25081      3.40157        -0.005677     -0.010101     -0.001723
      4.90182      1.88021      6.46692        -0.007762     -0.001265     -0.003151
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85148858 eV

  ML energy  without entropy=     -320.85148858  ML energy(sigma->0) =     -320.85148858

      MLFF:  cpu time      0.0099: real time      0.0145
     LOOP+:  cpu time      0.0099: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.96706805 E(eV): -.32085149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1598  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31623   -14.29828   -14.18401     0.46045    -0.82508    -0.65571
  in kB     -28.50833   -28.47257   -28.24502     0.91690    -1.64300    -1.30574
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.508     -28.472     -28.245       0.917      -1.643      -1.306
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08627      0.24414      6.50625        -0.002657     -0.008437      0.000705
      0.54589     -3.93648      4.81169         0.049466      0.019142      0.010983
      1.71047     -3.18604      4.77092         0.065495     -0.006515      0.026198
      1.52015     -2.04129      4.81389         0.018078     -0.000442      0.005084
     -1.75573      3.45061      8.70704         0.017456     -0.002494      0.007451
      2.31611     -3.45225      5.65254         0.012571     -0.004373      0.008176
     -5.06245     -1.70543      9.73622        -0.008346     -0.010701     -0.001093
     -4.24437     -3.35315      7.82964        -0.002387     -0.001866     -0.006023
     -3.37258     -0.84425      7.87679        -0.007651     -0.000553      0.002691
     -1.79745      0.15904      9.78521        -0.005532      0.008409     -0.003632
     -1.78690      1.36969      2.46408        -0.006460      0.001218      0.002042
     -1.75291      1.14199      7.34112        -0.007701     -0.001587     -0.007285
     -0.91281      1.81412      4.89806         0.002705      0.001714     -0.001830
     -0.80879      3.51216      6.93567         0.007817     -0.003453      0.001245
     -0.76330     -1.32439      7.79958        -0.006276      0.001406      0.003042
     -0.54575     -1.02848     11.86962        -0.007137      0.002921     -0.004840
     -0.41860     -4.55062      4.77690         0.040198      0.066005     -0.001872
      0.68040     -3.50114      7.70250        -0.010118     -0.000381      0.005496
      0.82466      5.57511      6.66045        -0.005416      0.003636     -0.007690
      0.78334      1.15244      2.90932        -0.004149     -0.006592     -0.000220
      0.90140     -1.83548      9.81114        -0.000870      0.005130     -0.000498
      0.87708      1.44518      6.87824        -0.005527     -0.010848      0.003671
      1.46614     -4.94513      9.80535        -0.001201     -0.003442     -0.000835
      1.90832     -1.19360      7.46214        -0.003865     -0.006167     -0.002233
      1.76759     -0.38643      4.86294         0.004800     -0.006887      0.000064
     -2.11911      1.08137     12.20166        -0.007187      0.004050     -0.004066
      2.06298     -1.31271     12.15133        -0.008305     -0.002651      0.002551
     -1.76715      5.90194      7.25167        -0.002627     -0.006084      0.000225
      3.36566      1.17690      3.38382        -0.004581     -0.004207      0.003367
      3.66838      0.89940      6.60962        -0.002670     -0.003350     -0.003900
      4.51083      3.40649      6.95299        -0.010225     -0.000481     -0.006738
     -4.64106     -1.81389      8.16707        -0.011054     -0.006073     -0.001837
     -1.90262     -0.23739      8.19543        -0.013504      0.003071     -0.003650
     -1.89552     -0.29420     11.35446        -0.011369      0.007852     -0.008490
     -0.69246      5.04574      6.39915        -0.005829     -0.006781     -0.004197
     -0.58498      1.93753      6.49029        -0.003483     -0.006834     -0.002439
     -0.55286      1.96796      3.31907        -0.003559     -0.002220     -0.005022
      0.71329     -1.93087      8.20361        -0.011226      0.000756      0.001217
      0.74190     -1.92680     11.41441        -0.012868      0.001393     -0.002887
      0.84605     -5.00631      8.31174        -0.011397     -0.001939      0.001941
      2.03257      0.25076      3.40157        -0.005650     -0.010077     -0.001751
      4.90179      1.88021      6.46691        -0.007762     -0.001266     -0.003121
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85168640 eV

  ML energy  without entropy=     -320.85168640  ML energy(sigma->0) =     -320.85168640

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.96887196 E(eV): -.32085169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1599  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31640   -14.29853   -14.18180     0.46177    -0.82427    -0.65604
  in kB     -28.50865   -28.47307   -28.24062     0.91953    -1.64139    -1.30639
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.508     -28.473     -28.241       0.920      -1.641      -1.306
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08625      0.24410      6.50626        -0.002654     -0.008410      0.000733
      0.54642     -3.93627      4.81181         0.049383      0.019071      0.010955
      1.71117     -3.18612      4.77120         0.065291     -0.006408      0.026151
      1.52093     -2.04131      4.81411         0.018000     -0.000423      0.005063
     -1.75498      3.45050      8.70735         0.017420     -0.002465      0.007447
      2.31666     -3.45244      5.65289         0.012523     -0.004308      0.008173
     -5.06252     -1.70551      9.73622        -0.008332     -0.010690     -0.001092
     -4.24439     -3.35317      7.82959        -0.002355     -0.001867     -0.006002
     -3.37264     -0.84425      7.87681        -0.007633     -0.000552      0.002695
     -1.79750      0.15911      9.78518        -0.005495      0.008384     -0.003623
     -1.78695      1.36970      2.46410        -0.006427      0.001223      0.002014
     -1.75297      1.14198      7.34106        -0.007701     -0.001570     -0.007257
     -0.91279      1.81413      4.89805         0.002669      0.001715     -0.001824
     -0.80873      3.51213      6.93568         0.007813     -0.003442      0.001250
     -0.76335     -1.32438      7.79961        -0.006265      0.001411      0.003014
     -0.54581     -1.02846     11.86958        -0.007123      0.002907     -0.004815
     -0.41827     -4.55009      4.77688         0.040257      0.065679     -0.001881
      0.68032     -3.50115      7.70254        -0.010094     -0.000376      0.005477
      0.82462      5.57514      6.66039        -0.005418      0.003663     -0.007672
      0.78331      1.15239      2.90932        -0.004148     -0.006589     -0.000211
      0.90139     -1.83544      9.81114        -0.000893      0.005123     -0.000498
      0.87703      1.44510      6.87827        -0.005536     -0.010836      0.003656
      1.46614     -4.94516      9.80535        -0.001255     -0.003454     -0.000834
      1.90829     -1.19365      7.46212        -0.003863     -0.006163     -0.002234
      1.76762     -0.38648      4.86294         0.004820     -0.006833      0.000065
     -2.11917      1.08140     12.20162        -0.007129      0.004054     -0.004052
      2.06292     -1.31273     12.15135        -0.008275     -0.002659      0.002535
     -1.76718      5.90189      7.25167        -0.002647     -0.006092      0.000224
      3.36562      1.17687      3.38385        -0.004560     -0.004208      0.003262
      3.66836      0.89937      6.60958        -0.002669     -0.003340     -0.003813
      4.51075      3.40649      6.95294        -0.010199     -0.000479     -0.006717
     -4.64111     -1.81391      8.16707        -0.011017     -0.006075     -0.001831
     -1.90268     -0.23738      8.19541        -0.013473      0.003073     -0.003640
     -1.89557     -0.29416     11.35442        -0.011325      0.007848     -0.008466
     -0.69249      5.04571      6.39914        -0.005821     -0.006765     -0.004186
     -0.58500      1.93750      6.49028        -0.003505     -0.006812     -0.002428
     -0.55287      1.96795      3.31905        -0.003551     -0.002218     -0.005000
      0.71323     -1.93087      8.20361        -0.011221      0.000756      0.001211
      0.74184     -1.92679     11.41440        -0.012842      0.001387     -0.002876
      0.84600     -5.00632      8.31175        -0.011365     -0.001937      0.001896
      2.03255      0.25071      3.40156        -0.005623     -0.010054     -0.001779
      4.90175      1.88020      6.46689        -0.007762     -0.001267     -0.003091
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85188357 eV

  ML energy  without entropy=     -320.85188357  ML energy(sigma->0) =     -320.85188357

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.97067494 E(eV): -.32085188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1600  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31655   -14.29876   -14.17958     0.46309    -0.82345    -0.65636
  in kB     -28.50896   -28.47354   -28.23620     0.92216    -1.63977    -1.30704
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.41 kB
  Total+kin.   -28.509     -28.473     -28.236       0.922      -1.640      -1.307
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08624      0.24406      6.50626        -0.002651     -0.008382      0.000761
      0.54695     -3.93607      4.81193         0.049300      0.019000      0.010927
      1.71187     -3.18619      4.77148         0.065087     -0.006302      0.026104
      1.52171     -2.04133      4.81433         0.017922     -0.000405      0.005042
     -1.75423      3.45039      8.70767         0.017385     -0.002437      0.007443
      2.31720     -3.45263      5.65324         0.012476     -0.004245      0.008170
     -5.06259     -1.70560      9.73621        -0.008318     -0.010679     -0.001091
     -4.24441     -3.35318      7.82954        -0.002324     -0.001868     -0.005981
     -3.37270     -0.84426      7.87684        -0.007615     -0.000551      0.002698
     -1.79754      0.15917      9.78515        -0.005459      0.008359     -0.003614
     -1.78700      1.36971      2.46411        -0.006395      0.001228      0.001987
     -1.75303      1.14196      7.34100        -0.007701     -0.001553     -0.007229
     -0.91276      1.81415      4.89803         0.002633      0.001717     -0.001818
     -0.80867      3.51210      6.93569         0.007809     -0.003430      0.001255
     -0.76340     -1.32437      7.79963        -0.006254      0.001416      0.002987
     -0.54586     -1.02843     11.86954        -0.007108      0.002892     -0.004789
     -0.41795     -4.54955      4.77687         0.040315      0.065354     -0.001892
      0.68024     -3.50115      7.70259        -0.010070     -0.000371      0.005458
      0.82458      5.57517      6.66033        -0.005420      0.003691     -0.007653
      0.78327      1.15234      2.90931        -0.004146     -0.006587     -0.000203
      0.90139     -1.83540      9.81114        -0.000916      0.005115     -0.000497
      0.87699      1.44501      6.87830        -0.005545     -0.010823      0.003642
      1.46613     -4.94519      9.80534        -0.001308     -0.003467     -0.000833
      1.90826     -1.19370      7.46210        -0.003861     -0.006159     -0.002234
      1.76766     -0.38654      4.86294         0.004839     -0.006779      0.000066
     -2.11923      1.08144     12.20159        -0.007070      0.004058     -0.004038
      2.06285     -1.31276     12.15138        -0.008246     -0.002667      0.002520
     -1.76720      5.90184      7.25167        -0.002666     -0.006100      0.000223
      3.36558      1.17684      3.38387        -0.004539     -0.004208      0.003157
      3.66834      0.89935      6.60955        -0.002669     -0.003329     -0.003726
      4.51067      3.40648      6.95288        -0.010172     -0.000477     -0.006696
     -4.64116     -1.81394      8.16706        -0.010980     -0.006078     -0.001825
     -1.90274     -0.23737      8.19539        -0.013443      0.003075     -0.003629
     -1.89562     -0.29413     11.35438        -0.011282      0.007844     -0.008443
     -0.69251      5.04568      6.39912        -0.005814     -0.006749     -0.004176
     -0.58502      1.93747      6.49027        -0.003527     -0.006789     -0.002417
     -0.55289      1.96794      3.31903        -0.003543     -0.002217     -0.004979
      0.71318     -1.93087      8.20362        -0.011217      0.000757      0.001205
      0.74178     -1.92679     11.41439        -0.012816      0.001380     -0.002865
      0.84595     -5.00633      8.31176        -0.011334     -0.001935      0.001851
      2.03252      0.25067      3.40155        -0.005596     -0.010030     -0.001807
      4.90171      1.88020      6.46688        -0.007762     -0.001269     -0.003061
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85208011 eV

  ML energy  without entropy=     -320.85208011  ML energy(sigma->0) =     -320.85208011

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.97247699 E(eV): -.32085208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1601  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31671   -14.29899   -14.17738     0.46441    -0.82265    -0.65669
  in kB     -28.50927   -28.47399   -28.23182     0.92479    -1.63816    -1.30768
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.509     -28.474     -28.232       0.925      -1.638      -1.308
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08623      0.24402      6.50626        -0.002648     -0.008355      0.000788
      0.54748     -3.93586      4.81205         0.049218      0.018929      0.010898
      1.71258     -3.18626      4.77176         0.064884     -0.006197      0.026056
      1.52248     -2.04135      4.81455         0.017844     -0.000386      0.005021
     -1.75348      3.45029      8.70799         0.017349     -0.002410      0.007440
      2.31774     -3.45282      5.65359         0.012429     -0.004182      0.008166
     -5.06266     -1.70569      9.73620        -0.008304     -0.010667     -0.001090
     -4.24443     -3.35320      7.82949        -0.002293     -0.001869     -0.005959
     -3.37277     -0.84426      7.87686        -0.007597     -0.000549      0.002702
     -1.79759      0.15924      9.78512        -0.005423      0.008334     -0.003605
     -1.78705      1.36972      2.46413        -0.006364      0.001233      0.001959
     -1.75310      1.14195      7.34094        -0.007700     -0.001536     -0.007202
     -0.91274      1.81416      4.89802         0.002597      0.001718     -0.001812
     -0.80860      3.51207      6.93570         0.007804     -0.003418      0.001260
     -0.76345     -1.32436      7.79966        -0.006243      0.001421      0.002960
     -0.54592     -1.02841     11.86950        -0.007094      0.002877     -0.004764
     -0.41763     -4.54902      4.77685         0.040372      0.065031     -0.001901
      0.68016     -3.50115      7.70263        -0.010046     -0.000367      0.005439
      0.82453      5.57519      6.66027        -0.005422      0.003718     -0.007635
      0.78324      1.15229      2.90931        -0.004145     -0.006584     -0.000195
      0.90138     -1.83536      9.81113        -0.000940      0.005107     -0.000497
      0.87694      1.44492      6.87833        -0.005554     -0.010810      0.003627
      1.46612     -4.94521      9.80533        -0.001361     -0.003479     -0.000832
      1.90823     -1.19374      7.46209        -0.003860     -0.006155     -0.002234
      1.76770     -0.38660      4.86294         0.004859     -0.006725      0.000067
     -2.11929      1.08147     12.20156        -0.007011      0.004062     -0.004024
      2.06278     -1.31278     12.15140        -0.008216     -0.002675      0.002504
     -1.76722      5.90179      7.25167        -0.002685     -0.006107      0.000221
      3.36555      1.17680      3.38390        -0.004519     -0.004209      0.003053
      3.66832      0.89932      6.60952        -0.002669     -0.003319     -0.003639
      4.51058      3.40648      6.95283        -0.010145     -0.000475     -0.006675
     -4.64121     -1.81397      8.16705        -0.010944     -0.006080     -0.001818
     -1.90280     -0.23735      8.19538        -0.013412      0.003077     -0.003619
     -1.89567     -0.29409     11.35434        -0.011238      0.007840     -0.008420
     -0.69254      5.04565      6.39910        -0.005806     -0.006733     -0.004165
     -0.58503      1.93744      6.49026        -0.003549     -0.006767     -0.002405
     -0.55291      1.96793      3.31900        -0.003534     -0.002216     -0.004957
      0.71313     -1.93086      8.20363        -0.011212      0.000757      0.001199
      0.74172     -1.92678     11.41437        -0.012790      0.001374     -0.002854
      0.84589     -5.00634      8.31177        -0.011302     -0.001932      0.001807
      2.03249      0.25062      3.40154        -0.005569     -0.010006     -0.001834
      4.90168      1.88019      6.46686        -0.007762     -0.001270     -0.003032
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85227601 eV

  ML energy  without entropy=     -320.85227601  ML energy(sigma->0) =     -320.85227601

      MLFF:  cpu time      0.0099: real time      0.0194
     LOOP+:  cpu time      0.0099: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.97427813 E(eV): -.32085228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1602  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31686   -14.29921   -14.17518     0.46573    -0.82184    -0.65701
  in kB     -28.50957   -28.47443   -28.22745     0.92742    -1.63656    -1.30833
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.509     -28.474     -28.227       0.927      -1.637      -1.308
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08622      0.24398      6.50627        -0.002645     -0.008328      0.000815
      0.54802     -3.93566      4.81217         0.049135      0.018857      0.010870
      1.71328     -3.18633      4.77204         0.064681     -0.006093      0.026009
      1.52326     -2.04137      4.81477         0.017767     -0.000368      0.005000
     -1.75273      3.45018      8.70831         0.017314     -0.002382      0.007436
      2.31828     -3.45301      5.65395         0.012382     -0.004119      0.008162
     -5.06272     -1.70577      9.73619        -0.008289     -0.010655     -0.001088
     -4.24445     -3.35321      7.82944        -0.002262     -0.001870     -0.005938
     -3.37283     -0.84426      7.87688        -0.007579     -0.000548      0.002706
     -1.79763      0.15931      9.78509        -0.005386      0.008310     -0.003596
     -1.78711      1.36973      2.46415        -0.006332      0.001238      0.001932
     -1.75316      1.14194      7.34088        -0.007700     -0.001519     -0.007174
     -0.91272      1.81417      4.89801         0.002562      0.001720     -0.001806
     -0.80854      3.51205      6.93571         0.007800     -0.003406      0.001265
     -0.76350     -1.32435      7.79968        -0.006233      0.001427      0.002933
     -0.54598     -1.02839     11.86946        -0.007080      0.002862     -0.004739
     -0.41730     -4.54849      4.77684         0.040428      0.064709     -0.001911
      0.68007     -3.50116      7.70267        -0.010022     -0.000362      0.005420
      0.82449      5.57522      6.66021        -0.005424      0.003745     -0.007617
      0.78321      1.15223      2.90931        -0.004144     -0.006581     -0.000187
      0.90137     -1.83532      9.81113        -0.000963      0.005099     -0.000497
      0.87690      1.44483      6.87836        -0.005562     -0.010797      0.003613
      1.46611     -4.94524      9.80533        -0.001414     -0.003491     -0.000831
      1.90820     -1.19379      7.46207        -0.003858     -0.006151     -0.002235
      1.76774     -0.38665      4.86294         0.004878     -0.006671      0.000068
     -2.11934      1.08150     12.20152        -0.006953      0.004065     -0.004010
      2.06271     -1.31280     12.15142        -0.008186     -0.002683      0.002489
     -1.76724      5.90175      7.25167        -0.002705     -0.006114      0.000220
      3.36551      1.17677      3.38393        -0.004498     -0.004210      0.002950
      3.66829      0.89929      6.60949        -0.002668     -0.003308     -0.003553
      4.51050      3.40647      6.95277        -0.010119     -0.000473     -0.006654
     -4.64126     -1.81400      8.16704        -0.010907     -0.006082     -0.001812
     -1.90287     -0.23734      8.19536        -0.013381      0.003079     -0.003608
     -1.89573     -0.29405     11.35430        -0.011195      0.007836     -0.008396
     -0.69257      5.04561      6.39908        -0.005798     -0.006717     -0.004155
     -0.58505      1.93741      6.49025        -0.003570     -0.006745     -0.002394
     -0.55292      1.96792      3.31898        -0.003526     -0.002214     -0.004935
      0.71308     -1.93086      8.20363        -0.011207      0.000758      0.001193
      0.74166     -1.92677     11.41436        -0.012764      0.001368     -0.002843
      0.84584     -5.00635      8.31178        -0.011271     -0.001930      0.001762
      2.03247      0.25057      3.40153        -0.005543     -0.009982     -0.001862
      4.90164      1.88018      6.46685        -0.007763     -0.001271     -0.003002
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85247128 eV

  ML energy  without entropy=     -320.85247128  ML energy(sigma->0) =     -320.85247128

      MLFF:  cpu time      0.0101: real time      0.0223
     LOOP+:  cpu time      0.0101: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.97607835 E(eV): -.32085247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1603  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31700   -14.29942   -14.17299     0.46705    -0.82104    -0.65734
  in kB     -28.50985   -28.47484   -28.22309     0.93004    -1.63497    -1.30897
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.510     -28.475     -28.223       0.930      -1.635      -1.309
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08620      0.24394      6.50627        -0.002642     -0.008300      0.000841
      0.54855     -3.93545      4.81228         0.049053      0.018786      0.010841
      1.71398     -3.18640      4.77232         0.064480     -0.005990      0.025961
      1.52404     -2.04139      4.81498         0.017691     -0.000350      0.004979
     -1.75197      3.45007      8.70864         0.017279     -0.002355      0.007432
      2.31882     -3.45319      5.65430         0.012335     -0.004057      0.008158
     -5.06279     -1.70586      9.73618        -0.008275     -0.010644     -0.001087
     -4.24447     -3.35323      7.82939        -0.002231     -0.001870     -0.005917
     -3.37289     -0.84427      7.87690        -0.007560     -0.000546      0.002710
     -1.79768      0.15938      9.78507        -0.005350      0.008285     -0.003587
     -1.78716      1.36974      2.46416        -0.006301      0.001243      0.001906
     -1.75322      1.14193      7.34082        -0.007700     -0.001502     -0.007146
     -0.91270      1.81419      4.89799         0.002526      0.001721     -0.001800
     -0.80848      3.51202      6.93572         0.007796     -0.003394      0.001269
     -0.76355     -1.32433      7.79971        -0.006222      0.001432      0.002906
     -0.54604     -1.02836     11.86942        -0.007065      0.002847     -0.004714
     -0.41698     -4.54796      4.77682         0.040483      0.064387     -0.001920
      0.67999     -3.50116      7.70272        -0.009998     -0.000358      0.005401
      0.82445      5.57525      6.66014        -0.005426      0.003772     -0.007598
      0.78317      1.15218      2.90931        -0.004143     -0.006578     -0.000179
      0.90136     -1.83528      9.81112        -0.000986      0.005091     -0.000496
      0.87685      1.44475      6.87839        -0.005571     -0.010784      0.003599
      1.46610     -4.94527      9.80532        -0.001466     -0.003503     -0.000830
      1.90817     -1.19384      7.46205        -0.003856     -0.006147     -0.002235
      1.76778     -0.38671      4.86294         0.004896     -0.006618      0.000069
     -2.11940      1.08154     12.20149        -0.006895      0.004069     -0.003996
      2.06265     -1.31282     12.15144        -0.008157     -0.002691      0.002473
     -1.76726      5.90170      7.25167        -0.002724     -0.006121      0.000219
      3.36547      1.17673      3.38395        -0.004478     -0.004211      0.002847
      3.66827      0.89927      6.60946        -0.002668     -0.003298     -0.003468
      4.51042      3.40647      6.95272        -0.010092     -0.000471     -0.006633
     -4.64131     -1.81402      8.16703        -0.010871     -0.006083     -0.001806
     -1.90293     -0.23732      8.19534        -0.013351      0.003081     -0.003598
     -1.89578     -0.29402     11.35426        -0.011151      0.007832     -0.008372
     -0.69259      5.04558      6.39906        -0.005791     -0.006700     -0.004144
     -0.58506      1.93738      6.49024        -0.003592     -0.006722     -0.002383
     -0.55294      1.96791      3.31896        -0.003518     -0.002213     -0.004914
      0.71303     -1.93086      8.20364        -0.011202      0.000758      0.001187
      0.74160     -1.92677     11.41435        -0.012738      0.001362     -0.002833
      0.84579     -5.00635      8.31179        -0.011239     -0.001928      0.001719
      2.03244      0.25053      3.40153        -0.005517     -0.009959     -0.001889
      4.90161      1.88018      6.46684        -0.007763     -0.001272     -0.002973
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85266592 eV

  ML energy  without entropy=     -320.85266592  ML energy(sigma->0) =     -320.85266592

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.97787766 E(eV): -.32085267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1604  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31714   -14.29962   -14.17081     0.46836    -0.82025    -0.65766
  in kB     -28.51013   -28.47524   -28.21874     0.93267    -1.63338    -1.30962
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.510     -28.475     -28.219       0.933      -1.633      -1.310
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08619      0.24390      6.50627        -0.002640     -0.008273      0.000868
      0.54908     -3.93525      4.81240         0.048970      0.018714      0.010812
      1.71469     -3.18646      4.77260         0.064279     -0.005888      0.025913
      1.52481     -2.04141      4.81520         0.017614     -0.000332      0.004958
     -1.75122      3.44997      8.70896         0.017244     -0.002329      0.007427
      2.31936     -3.45337      5.65465         0.012289     -0.003995      0.008154
     -5.06286     -1.70595      9.73617        -0.008260     -0.010632     -0.001086
     -4.24449     -3.35324      7.82935        -0.002201     -0.001871     -0.005896
     -3.37295     -0.84427      7.87692        -0.007542     -0.000545      0.002713
     -1.79772      0.15945      9.78504        -0.005314      0.008260     -0.003578
     -1.78721      1.36975      2.46418        -0.006270      0.001248      0.001879
     -1.75328      1.14191      7.34077        -0.007699     -0.001485     -0.007118
     -0.91268      1.81420      4.89798         0.002492      0.001722     -0.001794
     -0.80841      3.51199      6.93573         0.007791     -0.003382      0.001274
     -0.76360     -1.32432      7.79973        -0.006211      0.001437      0.002879
     -0.54609     -1.02834     11.86938        -0.007051      0.002832     -0.004689
     -0.41665     -4.54743      4.77681         0.040537      0.064067     -0.001930
      0.67991     -3.50116      7.70276        -0.009974     -0.000353      0.005382
      0.82440      5.57528      6.66008        -0.005428      0.003798     -0.007580
      0.78314      1.15213      2.90931        -0.004142     -0.006575     -0.000172
      0.90136     -1.83523      9.81112        -0.001009      0.005083     -0.000496
      0.87681      1.44466      6.87842        -0.005579     -0.010771      0.003586
      1.46609     -4.94530      9.80531        -0.001519     -0.003515     -0.000829
      1.90813     -1.19389      7.46203        -0.003854     -0.006143     -0.002235
      1.76782     -0.38676      4.86294         0.004914     -0.006565      0.000070
     -2.11946      1.08157     12.20146        -0.006838      0.004073     -0.003981
      2.06258     -1.31284     12.15146        -0.008127     -0.002699      0.002458
     -1.76728      5.90165      7.25168        -0.002743     -0.006128      0.000217
      3.36544      1.17670      3.38398        -0.004457     -0.004212      0.002746
      3.66825      0.89924      6.60943        -0.002668     -0.003287     -0.003384
      4.51034      3.40647      6.95266        -0.010065     -0.000469     -0.006612
     -4.64136     -1.81405      8.16702        -0.010834     -0.006084     -0.001799
     -1.90299     -0.23731      8.19533        -0.013320      0.003083     -0.003587
     -1.89583     -0.29398     11.35423        -0.011108      0.007827     -0.008348
     -0.69262      5.04555      6.39904        -0.005783     -0.006684     -0.004133
     -0.58508      1.93734      6.49023        -0.003613     -0.006699     -0.002372
     -0.55296      1.96790      3.31894        -0.003510     -0.002211     -0.004893
      0.71298     -1.93085      8.20364        -0.011197      0.000758      0.001181
      0.74154     -1.92676     11.41433        -0.012712      0.001356     -0.002822
      0.84574     -5.00636      8.31180        -0.011208     -0.001925      0.001675
      2.03242      0.25048      3.40152        -0.005492     -0.009934     -0.001916
      4.90157      1.88017      6.46682        -0.007763     -0.001274     -0.002943
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85285993 eV

  ML energy  without entropy=     -320.85285993  ML energy(sigma->0) =     -320.85285993

      MLFF:  cpu time      0.0099: real time      0.0203
     LOOP+:  cpu time      0.0099: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.97967606 E(eV): -.32085286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1605  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31728   -14.29981   -14.16863     0.46968    -0.81945    -0.65798
  in kB     -28.51040   -28.47562   -28.21440     0.93529    -1.63180    -1.31026
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.510     -28.476     -28.214       0.935      -1.632      -1.310
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08618      0.24386      6.50628        -0.002638     -0.008246      0.000893
      0.54961     -3.93504      4.81252         0.048888      0.018642      0.010783
      1.71539     -3.18653      4.77289         0.064080     -0.005787      0.025865
      1.52558     -2.04142      4.81542         0.017538     -0.000314      0.004937
     -1.75047      3.44986      8.70928         0.017209     -0.002302      0.007423
      2.31990     -3.45355      5.65501         0.012243     -0.003934      0.008150
     -5.06292     -1.70603      9.73616        -0.008246     -0.010619     -0.001085
     -4.24451     -3.35326      7.82930        -0.002171     -0.001871     -0.005875
     -3.37301     -0.84428      7.87695        -0.007524     -0.000543      0.002717
     -1.79777      0.15951      9.78501        -0.005278      0.008235     -0.003569
     -1.78726      1.36976      2.46419        -0.006239      0.001253      0.001853
     -1.75335      1.14190      7.34071        -0.007698     -0.001468     -0.007090
     -0.91266      1.81422      4.89796         0.002457      0.001724     -0.001788
     -0.80835      3.51196      6.93574         0.007787     -0.003370      0.001279
     -0.76365     -1.32431      7.79975        -0.006200      0.001442      0.002852
     -0.54615     -1.02832     11.86934        -0.007037      0.002817     -0.004664
     -0.41632     -4.54690      4.77679         0.040590      0.063748     -0.001940
      0.67983     -3.50117      7.70281        -0.009950     -0.000349      0.005363
      0.82436      5.57531      6.66002        -0.005430      0.003825     -0.007561
      0.78311      1.15207      2.90931        -0.004140     -0.006571     -0.000165
      0.90135     -1.83519      9.81112        -0.001032      0.005075     -0.000495
      0.87676      1.44457      6.87845        -0.005587     -0.010758      0.003572
      1.46607     -4.94533      9.80531        -0.001570     -0.003527     -0.000828
      1.90810     -1.19394      7.46201        -0.003852     -0.006138     -0.002236
      1.76786     -0.38682      4.86294         0.004932     -0.006512      0.000071
     -2.11951      1.08160     12.20143        -0.006780      0.004076     -0.003967
      2.06251     -1.31286     12.15148        -0.008098     -0.002706      0.002443
     -1.76730      5.90160      7.25168        -0.002762     -0.006135      0.000216
      3.36540      1.17667      3.38400        -0.004437     -0.004212      0.002644
      3.66823      0.89921      6.60940        -0.002668     -0.003277     -0.003300
      4.51025      3.40646      6.95261        -0.010039     -0.000467     -0.006591
     -4.64141     -1.81408      8.16702        -0.010798     -0.006085     -0.001793
     -1.90305     -0.23729      8.19531        -0.013289      0.003085     -0.003576
     -1.89588     -0.29394     11.35419        -0.011064      0.007823     -0.008324
     -0.69265      5.04552      6.39902        -0.005776     -0.006667     -0.004122
     -0.58510      1.93731      6.49021        -0.003634     -0.006677     -0.002360
     -0.55297      1.96789      3.31891        -0.003502     -0.002209     -0.004871
      0.71292     -1.93085      8.20365        -0.011192      0.000759      0.001175
      0.74148     -1.92676     11.41432        -0.012686      0.001349     -0.002811
      0.84568     -5.00637      8.31181        -0.011176     -0.001923      0.001632
      2.03239      0.25044      3.40151        -0.005467     -0.009910     -0.001943
      4.90154      1.88017      6.46681        -0.007763     -0.001275     -0.002914
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85305332 eV

  ML energy  without entropy=     -320.85305332  ML energy(sigma->0) =     -320.85305332

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.98147356 E(eV): -.32085305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1606  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31741   -14.29999   -14.16646     0.47100    -0.81866    -0.65831
  in kB     -28.51067   -28.47597   -28.21008     0.93791    -1.63022    -1.31091
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.510     -28.476     -28.210       0.938      -1.630      -1.311
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08617      0.24382      6.50628        -0.002636     -0.008219      0.000919
      0.55015     -3.93484      4.81264         0.048806      0.018571      0.010754
      1.71609     -3.18660      4.77317         0.063881     -0.005687      0.025817
      1.52635     -2.04144      4.81564         0.017463     -0.000297      0.004916
     -1.74972      3.44976      8.70960         0.017174     -0.002276      0.007419
      2.32043     -3.45373      5.65536         0.012197     -0.003873      0.008146
     -5.06299     -1.70612      9.73615        -0.008231     -0.010607     -0.001083
     -4.24453     -3.35328      7.82925        -0.002141     -0.001871     -0.005854
     -3.37307     -0.84428      7.87697        -0.007506     -0.000541      0.002721
     -1.79781      0.15958      9.78498        -0.005241      0.008211     -0.003559
     -1.78731      1.36977      2.46421        -0.006208      0.001258      0.001827
     -1.75341      1.14189      7.34065        -0.007697     -0.001451     -0.007063
     -0.91264      1.81423      4.89795         0.002423      0.001725     -0.001782
     -0.80829      3.51194      6.93575         0.007782     -0.003358      0.001283
     -0.76370     -1.32430      7.79978        -0.006189      0.001447      0.002826
     -0.54621     -1.02829     11.86931        -0.007022      0.002802     -0.004639
     -0.41599     -4.54638      4.77678         0.040642      0.063430     -0.001950
      0.67975     -3.50117      7.70285        -0.009926     -0.000344      0.005344
      0.82431      5.57534      6.65996        -0.005432      0.003851     -0.007542
      0.78307      1.15202      2.90930        -0.004139     -0.006567     -0.000158
      0.90134     -1.83515      9.81111        -0.001055      0.005067     -0.000495
      0.87672      1.44448      6.87848        -0.005595     -0.010745      0.003558
      1.46606     -4.94536      9.80530        -0.001622     -0.003538     -0.000827
      1.90807     -1.19399      7.46199        -0.003850     -0.006134     -0.002236
      1.76790     -0.38687      4.86294         0.004949     -0.006460      0.000071
     -2.11957      1.08163     12.20139        -0.006723      0.004080     -0.003953
      2.06245     -1.31288     12.15150        -0.008069     -0.002714      0.002427
     -1.76733      5.90155      7.25168        -0.002781     -0.006141      0.000215
      3.36536      1.17663      3.38403        -0.004417     -0.004213      0.002544
      3.66821      0.89918      6.60937        -0.002668     -0.003266     -0.003217
      4.51017      3.40646      6.95256        -0.010012     -0.000465     -0.006570
     -4.64146     -1.81411      8.16701        -0.010762     -0.006086     -0.001786
     -1.90311     -0.23728      8.19529        -0.013258      0.003087     -0.003566
     -1.89593     -0.29391     11.35415        -0.011021      0.007818     -0.008300
     -0.69268      5.04549      6.39900        -0.005768     -0.006650     -0.004112
     -0.58511      1.93728      6.49020        -0.003655     -0.006654     -0.002349
     -0.55299      1.96788      3.31889        -0.003494     -0.002207     -0.004850
      0.71287     -1.93084      8.20365        -0.011187      0.000759      0.001169
      0.74142     -1.92675     11.41431        -0.012660      0.001343     -0.002800
      0.84563     -5.00638      8.31181        -0.011145     -0.001921      0.001589
      2.03236      0.25039      3.40150        -0.005442     -0.009886     -0.001970
      4.90150      1.88016      6.46679        -0.007764     -0.001276     -0.002885
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85324609 eV

  ML energy  without entropy=     -320.85324609  ML energy(sigma->0) =     -320.85324609

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.98327017 E(eV): -.32085325E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1607  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31754   -14.30016   -14.16429     0.47231    -0.81787    -0.65863
  in kB     -28.51092   -28.47631   -28.20576     0.94053    -1.62865    -1.31155
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.511     -28.476     -28.206       0.941      -1.629      -1.311
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08615      0.24378      6.50629        -0.002634     -0.008192      0.000944
      0.55068     -3.93463      4.81276         0.048724      0.018499      0.010725
      1.71679     -3.18666      4.77345         0.063683     -0.005588      0.025768
      1.52712     -2.04145      4.81585         0.017388     -0.000280      0.004896
     -1.74897      3.44966      8.70993         0.017139     -0.002250      0.007414
      2.32097     -3.45391      5.65572         0.012151     -0.003813      0.008141
     -5.06306     -1.70621      9.73615        -0.008217     -0.010594     -0.001082
     -4.24455     -3.35329      7.82920        -0.002111     -0.001871     -0.005833
     -3.37314     -0.84429      7.87699        -0.007488     -0.000539      0.002725
     -1.79785      0.15965      9.78495        -0.005205      0.008186     -0.003550
     -1.78736      1.36978      2.46423        -0.006178      0.001263      0.001801
     -1.75347      1.14188      7.34059        -0.007696     -0.001433     -0.007035
     -0.91262      1.81424      4.89793         0.002389      0.001726     -0.001776
     -0.80822      3.51191      6.93576         0.007777     -0.003346      0.001288
     -0.76376     -1.32429      7.79980        -0.006179      0.001452      0.002799
     -0.54627     -1.02827     11.86927        -0.007008      0.002787     -0.004614
     -0.41566     -4.54585      4.77676         0.040693      0.063113     -0.001960
      0.67967     -3.50117      7.70289        -0.009902     -0.000340      0.005325
      0.82427      5.57538      6.65990        -0.005433      0.003877     -0.007524
      0.78304      1.15196      2.90930        -0.004137     -0.006562     -0.000151
      0.90133     -1.83511      9.81111        -0.001078      0.005058     -0.000494
      0.87667      1.44439      6.87851        -0.005603     -0.010731      0.003545
      1.46605     -4.94538      9.80529        -0.001672     -0.003550     -0.000826
      1.90804     -1.19404      7.46198        -0.003848     -0.006129     -0.002236
      1.76794     -0.38692      4.86294         0.004966     -0.006408      0.000071
     -2.11963      1.08167     12.20136        -0.006666      0.004083     -0.003939
      2.06238     -1.31291     12.15152        -0.008039     -0.002721      0.002412
     -1.76735      5.90150      7.25168        -0.002800     -0.006148      0.000213
      3.36533      1.17660      3.38405        -0.004397     -0.004214      0.002444
      3.66819      0.89916      6.60934        -0.002668     -0.003255     -0.003134
      4.51009      3.40645      6.95250        -0.009986     -0.000463     -0.006548
     -4.64151     -1.81414      8.16700        -0.010726     -0.006086     -0.001780
     -1.90318     -0.23727      8.19528        -0.013227      0.003089     -0.003555
     -1.89599     -0.29387     11.35411        -0.010977      0.007813     -0.008276
     -0.69270      5.04546      6.39898        -0.005761     -0.006633     -0.004101
     -0.58513      1.93725      6.49019        -0.003675     -0.006631     -0.002338
     -0.55301      1.96787      3.31887        -0.003487     -0.002204     -0.004829
      0.71282     -1.93084      8.20366        -0.011181      0.000759      0.001163
      0.74136     -1.92674     11.41429        -0.012634      0.001337     -0.002790
      0.84558     -5.00639      8.31182        -0.011114     -0.001919      0.001546
      2.03234      0.25034      3.40149        -0.005417     -0.009862     -0.001997
      4.90146      1.88015      6.46678        -0.007764     -0.001277     -0.002856
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85343824 eV

  ML energy  without entropy=     -320.85343824  ML energy(sigma->0) =     -320.85343824

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.98506588 E(eV): -.32085344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1608  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31766   -14.30032   -14.16213     0.47363    -0.81709    -0.65896
  in kB     -28.51116   -28.47663   -28.20146     0.94315    -1.62709    -1.31220
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.511     -28.477     -28.201       0.943      -1.627      -1.312
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08614      0.24374      6.50629        -0.002632     -0.008165      0.000969
      0.55122     -3.93443      4.81287         0.048642      0.018427      0.010695
      1.71749     -3.18673      4.77373         0.063485     -0.005491      0.025720
      1.52789     -2.04147      4.81607         0.017313     -0.000263      0.004875
     -1.74821      3.44956      8.71025         0.017104     -0.002225      0.007410
      2.32151     -3.45408      5.65607         0.012106     -0.003754      0.008137
     -5.06313     -1.70629      9.73614        -0.008202     -0.010581     -0.001080
     -4.24456     -3.35331      7.82915        -0.002082     -0.001871     -0.005812
     -3.37320     -0.84429      7.87701        -0.007470     -0.000537      0.002729
     -1.79790      0.15972      9.78492        -0.005169      0.008161     -0.003540
     -1.78742      1.36979      2.46424        -0.006148      0.001268      0.001776
     -1.75353      1.14186      7.34053        -0.007695     -0.001416     -0.007007
     -0.91260      1.81426      4.89792         0.002356      0.001727     -0.001770
     -0.80816      3.51188      6.93577         0.007772     -0.003333      0.001292
     -0.76381     -1.32428      7.79983        -0.006168      0.001457      0.002772
     -0.54632     -1.02825     11.86923        -0.006993      0.002772     -0.004588
     -0.41533     -4.54533      4.77674         0.040744      0.062796     -0.001970
      0.67958     -3.50117      7.70294        -0.009878     -0.000336      0.005307
      0.82422      5.57541      6.65983        -0.005435      0.003903     -0.007505
      0.78300      1.15191      2.90930        -0.004136     -0.006558     -0.000144
      0.90132     -1.83507      9.81110        -0.001100      0.005050     -0.000494
      0.87663      1.44431      6.87854        -0.005611     -0.010717      0.003532
      1.46604     -4.94541      9.80529        -0.001723     -0.003561     -0.000824
      1.90801     -1.19410      7.46196        -0.003846     -0.006125     -0.002236
      1.76798     -0.38698      4.86294         0.004982     -0.006356      0.000072
     -2.11968      1.08170     12.20133        -0.006610      0.004086     -0.003924
      2.06231     -1.31293     12.15154        -0.008010     -0.002728      0.002396
     -1.76737      5.90145      7.25168        -0.002819     -0.006154      0.000212
      3.36529      1.17656      3.38407        -0.004377     -0.004215      0.002346
      3.66816      0.89913      6.60931        -0.002668     -0.003245     -0.003052
      4.51001      3.40645      6.95245        -0.009959     -0.000461     -0.006527
     -4.64156     -1.81417      8.16699        -0.010690     -0.006086     -0.001773
     -1.90324     -0.23725      8.19526        -0.013196      0.003091     -0.003544
     -1.89604     -0.29384     11.35407        -0.010934      0.007808     -0.008251
     -0.69273      5.04543      6.39896        -0.005753     -0.006616     -0.004090
     -0.58515      1.93722      6.49018        -0.003696     -0.006608     -0.002327
     -0.55302      1.96786      3.31884        -0.003479     -0.002202     -0.004808
      0.71277     -1.93084      8.20366        -0.011176      0.000759      0.001157
      0.74130     -1.92674     11.41428        -0.012607      0.001331     -0.002779
      0.84553     -5.00640      8.31183        -0.011083     -0.001917      0.001504
      2.03231      0.25030      3.40148        -0.005393     -0.009838     -0.002023
      4.90143      1.88015      6.46677        -0.007764     -0.001279     -0.002827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85362977 eV

  ML energy  without entropy=     -320.85362977  ML energy(sigma->0) =     -320.85362977

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.98686071 E(eV): -.32085363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1609  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31778   -14.30047   -14.15998     0.47494    -0.81630    -0.65928
  in kB     -28.51140   -28.47693   -28.19717     0.94576    -1.62553    -1.31284
  external pressure =      -28.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.40 kB
  Total+kin.   -28.511     -28.477     -28.197       0.946      -1.626      -1.313
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08613      0.24369      6.50629        -0.002631     -0.008139      0.000993
      0.55175     -3.93423      4.81299         0.048559      0.018355      0.010666
      1.71819     -3.18679      4.77402         0.063289     -0.005394      0.025671
      1.52866     -2.04148      4.81629         0.017239     -0.000246      0.004854
     -1.74746      3.44946      8.71058         0.017069     -0.002199      0.007405
      2.32204     -3.45425      5.65643         0.012061     -0.003695      0.008132
     -5.06320     -1.70638      9.73613        -0.008188     -0.010568     -0.001079
     -4.24458     -3.35332      7.82910        -0.002052     -0.001871     -0.005791
     -3.37326     -0.84430      7.87703        -0.007452     -0.000535      0.002733
     -1.79794      0.15978      9.78489        -0.005133      0.008136     -0.003531
     -1.78747      1.36980      2.46426        -0.006118      0.001273      0.001750
     -1.75360      1.14185      7.34047        -0.007694     -0.001399     -0.006979
     -0.91258      1.81427      4.89790         0.002322      0.001728     -0.001764
     -0.80809      3.51185      6.93578         0.007767     -0.003321      0.001296
     -0.76386     -1.32426      7.79985        -0.006157      0.001461      0.002746
     -0.54638     -1.02822     11.86919        -0.006979      0.002757     -0.004563
     -0.41499     -4.54480      4.77673         0.040793      0.062481     -0.001980
      0.67950     -3.50118      7.70298        -0.009854     -0.000331      0.005288
      0.82418      5.57544      6.65977        -0.005437      0.003929     -0.007486
      0.78297      1.15186      2.90930        -0.004134     -0.006553     -0.000137
      0.90132     -1.83503      9.81110        -0.001123      0.005042     -0.000494
      0.87658      1.44422      6.87857        -0.005619     -0.010704      0.003519
      1.46602     -4.94544      9.80528        -0.001773     -0.003572     -0.000823
      1.90798     -1.19415      7.46194        -0.003844     -0.006120     -0.002236
      1.76802     -0.38703      4.86294         0.004998     -0.006305      0.000072
     -2.11974      1.08173     12.20130        -0.006553      0.004089     -0.003910
      2.06225     -1.31295     12.15156        -0.007981     -0.002735      0.002381
     -1.76739      5.90140      7.25169        -0.002838     -0.006160      0.000210
      3.36525      1.17653      3.38409        -0.004357     -0.004215      0.002247
      3.66814      0.89910      6.60929        -0.002669     -0.003234     -0.002971
      4.50992      3.40645      6.95239        -0.009933     -0.000459     -0.006506
     -4.64162     -1.81419      8.16698        -0.010654     -0.006086     -0.001766
     -1.90330     -0.23724      8.19524        -0.013165      0.003093     -0.003533
     -1.89609     -0.29380     11.35403        -0.010891      0.007803     -0.008227
     -0.69276      5.04540      6.39894        -0.005746     -0.006599     -0.004079
     -0.58516      1.93719      6.49017        -0.003716     -0.006586     -0.002316
     -0.55304      1.96785      3.31882        -0.003471     -0.002199     -0.004787
      0.71272     -1.93083      8.20367        -0.011170      0.000760      0.001150
      0.74124     -1.92673     11.41427        -0.012581      0.001325     -0.002768
      0.84547     -5.00641      8.31184        -0.011052     -0.001914      0.001462
      2.03229      0.25025      3.40147        -0.005369     -0.009813     -0.002050
      4.90139      1.88014      6.46675        -0.007765     -0.001280     -0.002799
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85382070 eV

  ML energy  without entropy=     -320.85382070  ML energy(sigma->0) =     -320.85382070

      MLFF:  cpu time      0.0100: real time      0.0170
     LOOP+:  cpu time      0.0100: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.98865465 E(eV): -.32085382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1610  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31789   -14.30061   -14.15783     0.47625    -0.81552    -0.65960
  in kB     -28.51162   -28.47721   -28.19290     0.94837    -1.62398    -1.31348
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.511     -28.477     -28.193       0.948      -1.624      -1.313
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08611      0.24365      6.50630        -0.002630     -0.008112      0.001017
      0.55229     -3.93402      4.81311         0.048478      0.018283      0.010636
      1.71889     -3.18685      4.77430         0.063094     -0.005298      0.025622
      1.52943     -2.04149      4.81650         0.017165     -0.000230      0.004833
     -1.74670      3.44936      8.71090         0.017034     -0.002174      0.007400
      2.32258     -3.45442      5.65679         0.012015     -0.003636      0.008127
     -5.06326     -1.70647      9.73612        -0.008173     -0.010555     -0.001077
     -4.24460     -3.35334      7.82906        -0.002023     -0.001871     -0.005771
     -3.37332     -0.84430      7.87706        -0.007434     -0.000532      0.002737
     -1.79798      0.15985      9.78486        -0.005097      0.008112     -0.003521
     -1.78752      1.36981      2.46427        -0.006088      0.001278      0.001725
     -1.75366      1.14184      7.34042        -0.007693     -0.001382     -0.006952
     -0.91256      1.81429      4.89789         0.002289      0.001730     -0.001758
     -0.80803      3.51183      6.93579         0.007762     -0.003309      0.001301
     -0.76391     -1.32425      7.79987        -0.006146      0.001466      0.002720
     -0.54644     -1.02820     11.86915        -0.006965      0.002741     -0.004538
     -0.41466     -4.54428      4.77671         0.040842      0.062167     -0.001990
      0.67942     -3.50118      7.70303        -0.009830     -0.000327      0.005269
      0.82413      5.57547      6.65971        -0.005438      0.003955     -0.007467
      0.78294      1.15180      2.90930        -0.004132     -0.006548     -0.000131
      0.90131     -1.83498      9.81110        -0.001145      0.005033     -0.000493
      0.87653      1.44413      6.87860        -0.005626     -0.010690      0.003505
      1.46601     -4.94547      9.80527        -0.001823     -0.003584     -0.000822
      1.90795     -1.19420      7.46192        -0.003842     -0.006115     -0.002236
      1.76806     -0.38708      4.86294         0.005013     -0.006254      0.000072
     -2.11979      1.08177     12.20126        -0.006497      0.004092     -0.003896
      2.06218     -1.31297     12.15158        -0.007952     -0.002742      0.002366
     -1.76742      5.90135      7.25169        -0.002857     -0.006165      0.000209
      3.36522      1.17649      3.38411        -0.004338     -0.004216      0.002150
      3.66812      0.89908      6.60926        -0.002669     -0.003223     -0.002890
      4.50984      3.40644      6.95234        -0.009906     -0.000457     -0.006485
     -4.64167     -1.81422      8.16697        -0.010618     -0.006085     -0.001760
     -1.90336     -0.23722      8.19523        -0.013133      0.003095     -0.003522
     -1.89614     -0.29376     11.35399        -0.010848      0.007798     -0.008202
     -0.69278      5.04537      6.39892        -0.005738     -0.006582     -0.004068
     -0.58518      1.93716      6.49016        -0.003736     -0.006563     -0.002304
     -0.55305      1.96784      3.31880        -0.003464     -0.002196     -0.004766
      0.71266     -1.93083      8.20368        -0.011165      0.000760      0.001144
      0.74118     -1.92672     11.41425        -0.012554      0.001318     -0.002758
      0.84542     -5.00642      8.31185        -0.011021     -0.001912      0.001420
      2.03226      0.25020      3.40146        -0.005345     -0.009789     -0.002076
      4.90135      1.88014      6.46674        -0.007765     -0.001281     -0.002770
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85401101 eV

  ML energy  without entropy=     -320.85401101  ML energy(sigma->0) =     -320.85401101

      MLFF:  cpu time      0.0099: real time      0.0241
     LOOP+:  cpu time      0.0099: real time      0.0241

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.99044772 E(eV): -.32085401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1611  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31800   -14.30075   -14.15569     0.47757    -0.81474    -0.65993
  in kB     -28.51184   -28.47749   -28.18864     0.95099    -1.62242    -1.31413
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.512     -28.477     -28.189       0.951      -1.622      -1.314
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08610      0.24361      6.50630        -0.002629     -0.008086      0.001041
      0.55282     -3.93382      4.81323         0.048396      0.018211      0.010606
      1.71959     -3.18691      4.77458         0.062899     -0.005205      0.025573
      1.53019     -2.04151      4.81672         0.017091     -0.000213      0.004813
     -1.74595      3.44926      8.71123         0.017000     -0.002150      0.007395
      2.32311     -3.45459      5.65715         0.011971     -0.003578      0.008122
     -5.06333     -1.70656      9.73611        -0.008158     -0.010542     -0.001076
     -4.24462     -3.35335      7.82901        -0.001995     -0.001871     -0.005750
     -3.37338     -0.84430      7.87708        -0.007416     -0.000530      0.002741
     -1.79803      0.15992      9.78483        -0.005061      0.008087     -0.003512
     -1.78757      1.36983      2.46429        -0.006058      0.001282      0.001701
     -1.75372      1.14183      7.34036        -0.007691     -0.001365     -0.006924
     -0.91254      1.81430      4.89787         0.002257      0.001731     -0.001752
     -0.80797      3.51180      6.93580         0.007757     -0.003297      0.001305
     -0.76396     -1.32424      7.79989        -0.006135      0.001471      0.002693
     -0.54650     -1.02818     11.86911        -0.006950      0.002726     -0.004513
     -0.41432     -4.54376      4.77670         0.040889      0.061854     -0.002000
      0.67934     -3.50118      7.70307        -0.009806     -0.000323      0.005250
      0.82409      5.57550      6.65965        -0.005440      0.003981     -0.007448
      0.78290      1.15175      2.90930        -0.004131     -0.006542     -0.000125
      0.90130     -1.83494      9.81109        -0.001167      0.005025     -0.000493
      0.87649      1.44404      6.87863        -0.005634     -0.010676      0.003493
      1.46600     -4.94550      9.80527        -0.001872     -0.003595     -0.000821
      1.90791     -1.19425      7.46190        -0.003840     -0.006110     -0.002236
      1.76810     -0.38714      4.86295         0.005029     -0.006203      0.000072
     -2.11985      1.08180     12.20123        -0.006441      0.004095     -0.003881
      2.06212     -1.31300     12.15160        -0.007922     -0.002749      0.002350
     -1.76744      5.90130      7.25169        -0.002876     -0.006171      0.000207
      3.36518      1.17646      3.38413        -0.004318     -0.004217      0.002053
      3.66810      0.89905      6.60923        -0.002670     -0.003213     -0.002810
      4.50976      3.40644      6.95229        -0.009880     -0.000454     -0.006465
     -4.64172     -1.81425      8.16697        -0.010582     -0.006085     -0.001753
     -1.90342     -0.23721      8.19521        -0.013102      0.003097     -0.003510
     -1.89619     -0.29373     11.35395        -0.010805      0.007793     -0.008177
     -0.69281      5.04533      6.39890        -0.005731     -0.006564     -0.004056
     -0.58520      1.93713      6.49015        -0.003755     -0.006540     -0.002293
     -0.55307      1.96783      3.31878        -0.003456     -0.002194     -0.004746
      0.71261     -1.93083      8.20368        -0.011159      0.000760      0.001138
      0.74113     -1.92672     11.41424        -0.012528      0.001312     -0.002747
      0.84537     -5.00643      8.31185        -0.010991     -0.001910      0.001379
      2.03224      0.25016      3.40146        -0.005322     -0.009764     -0.002102
      4.90132      1.88013      6.46673        -0.007765     -0.001282     -0.002741
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85420072 eV

  ML energy  without entropy=     -320.85420072  ML energy(sigma->0) =     -320.85420072

      MLFF:  cpu time      0.0110: real time      0.0124
     LOOP+:  cpu time      0.0110: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.99223990 E(eV): -.32085420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1612  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31810   -14.30087   -14.15356     0.47888    -0.81397    -0.66025
  in kB     -28.51205   -28.47773   -28.18439     0.95360    -1.62088    -1.31477
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.512     -28.478     -28.184       0.954      -1.621      -1.315
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08609      0.24357      6.50631        -0.002628     -0.008059      0.001064
      0.55336     -3.93362      4.81335         0.048314      0.018138      0.010576
      1.72029     -3.18697      4.77487         0.062705     -0.005111      0.025523
      1.53095     -2.04152      4.81693         0.017018     -0.000197      0.004792
     -1.74520      3.44916      8.71156         0.016965     -0.002125      0.007389
      2.32365     -3.45475      5.65751         0.011926     -0.003520      0.008117
     -5.06340     -1.70664      9.73610        -0.008144     -0.010528     -0.001074
     -4.24463     -3.35337      7.82896        -0.001966     -0.001870     -0.005729
     -3.37344     -0.84431      7.87710        -0.007398     -0.000527      0.002745
     -1.79807      0.15999      9.78480        -0.005025      0.008062     -0.003502
     -1.78762      1.36984      2.46430        -0.006029      0.001287      0.001676
     -1.75379      1.14182      7.34030        -0.007689     -0.001349     -0.006896
     -0.91252      1.81432      4.89786         0.002224      0.001732     -0.001747
     -0.80790      3.51177      6.93581         0.007751     -0.003284      0.001309
     -0.76401     -1.32423      7.79992        -0.006124      0.001476      0.002667
     -0.54656     -1.02816     11.86908        -0.006936      0.002711     -0.004488
     -0.41399     -4.54324      4.77668         0.040936      0.061542     -0.002010
      0.67926     -3.50119      7.70311        -0.009783     -0.000319      0.005232
      0.82404      5.57553      6.65959        -0.005442      0.004006     -0.007429
      0.78287      1.15169      2.90930        -0.004129     -0.006537     -0.000119
      0.90129     -1.83490      9.81109        -0.001190      0.005016     -0.000493
      0.87644      1.44395      6.87866        -0.005641     -0.010662      0.003480
      1.46598     -4.94553      9.80526        -0.001922     -0.003605     -0.000819
      1.90788     -1.19430      7.46188        -0.003838     -0.006105     -0.002236
      1.76814     -0.38719      4.86295         0.005043     -0.006153      0.000072
     -2.11990      1.08184     12.20120        -0.006386      0.004098     -0.003867
      2.06205     -1.31302     12.15162        -0.007893     -0.002755      0.002335
     -1.76746      5.90124      7.25169        -0.002895     -0.006176      0.000206
      3.36515      1.17642      3.38415        -0.004298     -0.004217      0.001957
      3.66808      0.89902      6.60921        -0.002670     -0.003202     -0.002731
      4.50968      3.40644      6.95223        -0.009853     -0.000452     -0.006443
     -4.64177     -1.81428      8.16696        -0.010546     -0.006084     -0.001746
     -1.90349     -0.23719      8.19519        -0.013071      0.003099     -0.003499
     -1.89624     -0.29369     11.35391        -0.010762      0.007788     -0.008152
     -0.69284      5.04530      6.39888        -0.005724     -0.006546     -0.004045
     -0.58522      1.93709      6.49014        -0.003775     -0.006517     -0.002282
     -0.55309      1.96782      3.31875        -0.003449     -0.002190     -0.004725
      0.71256     -1.93082      8.20369        -0.011153      0.000760      0.001131
      0.74107     -1.92671     11.41423        -0.012501      0.001306     -0.002737
      0.84532     -5.00644      8.31186        -0.010960     -0.001908      0.001338
      2.03221      0.25011      3.40145        -0.005298     -0.009739     -0.002128
      4.90128      1.88012      6.46671        -0.007766     -0.001283     -0.002713
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85438982 eV

  ML energy  without entropy=     -320.85438982  ML energy(sigma->0) =     -320.85438982

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.99403122 E(eV): -.32085439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1613  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31820   -14.30098   -14.15143     0.48018    -0.81320    -0.66057
  in kB     -28.51225   -28.47795   -28.18015     0.95620    -1.61935    -1.31542
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.512     -28.478     -28.180       0.956      -1.619      -1.315
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08607      0.24353      6.50631        -0.002627     -0.008033      0.001087
      0.55389     -3.93341      4.81346         0.048232      0.018066      0.010546
      1.72099     -3.18703      4.77515         0.062512     -0.005018      0.025473
      1.53172     -2.04153      4.81715         0.016945     -0.000181      0.004771
     -1.74444      3.44906      8.71189         0.016930     -0.002101      0.007384
      2.32418     -3.45492      5.65787         0.011882     -0.003463      0.008112
     -5.06347     -1.70673      9.73609        -0.008129     -0.010514     -0.001072
     -4.24465     -3.35338      7.82891        -0.001938     -0.001869     -0.005708
     -3.37351     -0.84431      7.87712        -0.007380     -0.000525      0.002750
     -1.79811      0.16005      9.78477        -0.004989      0.008037     -0.003492
     -1.78767      1.36985      2.46431        -0.006000      0.001292      0.001652
     -1.75385      1.14181      7.34024        -0.007688     -0.001332     -0.006868
     -0.91250      1.81433      4.89784         0.002192      0.001733     -0.001741
     -0.80784      3.51174      6.93582         0.007746     -0.003272      0.001313
     -0.76406     -1.32422      7.79994        -0.006114      0.001481      0.002641
     -0.54661     -1.02813     11.86904        -0.006921      0.002696     -0.004463
     -0.41365     -4.54273      4.77666         0.040982      0.061231     -0.002021
      0.67918     -3.50119      7.70316        -0.009759     -0.000315      0.005213
      0.82400      5.57557      6.65952        -0.005443      0.004031     -0.007409
      0.78283      1.15164      2.90929        -0.004127     -0.006531     -0.000113
      0.90128     -1.83486      9.81108        -0.001212      0.005007     -0.000493
      0.87639      1.44386      6.87868        -0.005648     -0.010647      0.003467
      1.46597     -4.94556      9.80525        -0.001970     -0.003616     -0.000818
      1.90785     -1.19435      7.46187        -0.003836     -0.006099     -0.002236
      1.76818     -0.38724      4.86295         0.005058     -0.006103      0.000072
     -2.11996      1.08187     12.20117        -0.006330      0.004101     -0.003853
      2.06198     -1.31304     12.15164        -0.007864     -0.002761      0.002320
     -1.76749      5.90119      7.25169        -0.002913     -0.006181      0.000204
      3.36511      1.17639      3.38417        -0.004279     -0.004218      0.001862
      3.66805      0.89900      6.60919        -0.002671     -0.003191     -0.002652
      4.50959      3.40643      6.95218        -0.009827     -0.000451     -0.006422
     -4.64182     -1.81431      8.16695        -0.010511     -0.006082     -0.001739
     -1.90355     -0.23718      8.19518        -0.013039      0.003101     -0.003488
     -1.89630     -0.29365     11.35387        -0.010719      0.007782     -0.008127
     -0.69286      5.04527      6.39887        -0.005717     -0.006528     -0.004034
     -0.58523      1.93706      6.49013        -0.003794     -0.006494     -0.002271
     -0.55310      1.96781      3.31873        -0.003441     -0.002187     -0.004704
      0.71251     -1.93082      8.20369        -0.011148      0.000760      0.001125
      0.74101     -1.92671     11.41421        -0.012475      0.001300     -0.002727
      0.84527     -5.00644      8.31187        -0.010930     -0.001906      0.001298
      2.03219      0.25006      3.40144        -0.005275     -0.009715     -0.002153
      4.90124      1.88012      6.46670        -0.007766     -0.001285     -0.002685
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85457832 eV

  ML energy  without entropy=     -320.85457832  ML energy(sigma->0) =     -320.85457832

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.99582166 E(eV): -.32085458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1614  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31830   -14.30108   -14.14931     0.48149    -0.81243    -0.66089
  in kB     -28.51244   -28.47816   -28.17592     0.95881    -1.61781    -1.31606
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.512     -28.478     -28.176       0.959      -1.618      -1.316
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08606      0.24349      6.50632        -0.002627     -0.008006      0.001110
      0.55443     -3.93321      4.81358         0.048150      0.017994      0.010516
      1.72169     -3.18709      4.77543         0.062320     -0.004926      0.025423
      1.53248     -2.04154      4.81736         0.016873     -0.000166      0.004750
     -1.74369      3.44897      8.71221         0.016896     -0.002077      0.007379
      2.32471     -3.45508      5.65823         0.011838     -0.003407      0.008107
     -5.06353     -1.70682      9.73608        -0.008114     -0.010500     -0.001071
     -4.24467     -3.35340      7.82886        -0.001910     -0.001869     -0.005687
     -3.37357     -0.84432      7.87715        -0.007362     -0.000522      0.002754
     -1.79815      0.16012      9.78474        -0.004953      0.008013     -0.003482
     -1.78772      1.36986      2.46433        -0.005971      0.001297      0.001628
     -1.75392      1.14179      7.34019        -0.007686     -0.001315     -0.006840
     -0.91248      1.81434      4.89783         0.002160      0.001734     -0.001735
     -0.80777      3.51172      6.93583         0.007740     -0.003260      0.001317
     -0.76411     -1.32420      7.79996        -0.006103      0.001485      0.002615
     -0.54667     -1.02811     11.86900        -0.006907      0.002681     -0.004438
     -0.41331     -4.54221      4.77665         0.041027      0.060921     -0.002031
      0.67909     -3.50119      7.70320        -0.009735     -0.000311      0.005194
      0.82395      5.57560      6.65946        -0.005445      0.004056     -0.007390
      0.78280      1.15159      2.90929        -0.004125     -0.006525     -0.000107
      0.90127     -1.83482      9.81108        -0.001234      0.004999     -0.000492
      0.87635      1.44377      6.87871        -0.005655     -0.010633      0.003455
      1.46595     -4.94559      9.80525        -0.002019     -0.003627     -0.000816
      1.90782     -1.19440      7.46185        -0.003834     -0.006094     -0.002236
      1.76823     -0.38729      4.86295         0.005072     -0.006053      0.000072
     -2.12001      1.08190     12.20113        -0.006275      0.004104     -0.003838
      2.06192     -1.31306     12.15166        -0.007835     -0.002768      0.002304
     -1.76751      5.90114      7.25169        -0.002932     -0.006186      0.000203
      3.36507      1.17635      3.38419        -0.004259     -0.004219      0.001767
      3.66803      0.89897      6.60916        -0.002672     -0.003180     -0.002574
      4.50951      3.40643      6.95212        -0.009800     -0.000449     -0.006401
     -4.64187     -1.81434      8.16694        -0.010475     -0.006081     -0.001732
     -1.90361     -0.23716      8.19516        -0.013008      0.003103     -0.003476
     -1.89635     -0.29361     11.35384        -0.010676      0.007777     -0.008102
     -0.69289      5.04524      6.39885        -0.005709     -0.006510     -0.004023
     -0.58525      1.93703      6.49012        -0.003813     -0.006471     -0.002259
     -0.55312      1.96780      3.31871        -0.003434     -0.002184     -0.004684
      0.71245     -1.93082      8.20370        -0.011142      0.000759      0.001118
      0.74095     -1.92670     11.41420        -0.012448      0.001294     -0.002716
      0.84521     -5.00645      8.31187        -0.010899     -0.001904      0.001257
      2.03216      0.25002      3.40143        -0.005253     -0.009690     -0.002179
      4.90121      1.88011      6.46669        -0.007766     -0.001286     -0.002657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85476622 eV

  ML energy  without entropy=     -320.85476622  ML energy(sigma->0) =     -320.85476622

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.99761125 E(eV): -.32085477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1615  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31839   -14.30118   -14.14720     0.48280    -0.81166    -0.66122
  in kB     -28.51262   -28.47835   -28.17171     0.96141    -1.61629    -1.31670
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.512     -28.478     -28.172       0.961      -1.616      -1.317
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08605      0.24345      6.50632        -0.002627     -0.007980      0.001132
      0.55497     -3.93301      4.81370         0.048069      0.017921      0.010486
      1.72239     -3.18715      4.77572         0.062128     -0.004836      0.025373
      1.53323     -2.04155      4.81757         0.016801     -0.000150      0.004730
     -1.74293      3.44887      8.71254         0.016861     -0.002053      0.007373
      2.32524     -3.45523      5.65859         0.011794     -0.003350      0.008101
     -5.06360     -1.70691      9.73607        -0.008099     -0.010486     -0.001069
     -4.24468     -3.35341      7.82882        -0.001882     -0.001868     -0.005666
     -3.37363     -0.84432      7.87717        -0.007344     -0.000519      0.002758
     -1.79820      0.16019      9.78471        -0.004917      0.007988     -0.003473
     -1.78777      1.36987      2.46434        -0.005942      0.001301      0.001604
     -1.75398      1.14178      7.34013        -0.007684     -0.001298     -0.006813
     -0.91246      1.81436      4.89781         0.002129      0.001735     -0.001729
     -0.80771      3.51169      6.93585         0.007735     -0.003247      0.001321
     -0.76416     -1.32419      7.79999        -0.006092      0.001490      0.002589
     -0.54673     -1.02809     11.86896        -0.006892      0.002666     -0.004413
     -0.41297     -4.54170      4.77663         0.041072      0.060612     -0.002042
      0.67901     -3.50119      7.70325        -0.009711     -0.000307      0.005176
      0.82391      5.57563      6.65940        -0.005446      0.004081     -0.007370
      0.78276      1.15153      2.90929        -0.004123     -0.006518     -0.000101
      0.90126     -1.83478      9.81108        -0.001256      0.004990     -0.000492
      0.87630      1.44369      6.87874        -0.005662     -0.010618      0.003442
      1.46594     -4.94562      9.80524        -0.002067     -0.003637     -0.000815
      1.90779     -1.19445      7.46183        -0.003832     -0.006089     -0.002236
      1.76827     -0.38734      4.86295         0.005085     -0.006003      0.000072
     -2.12006      1.08194     12.20110        -0.006221      0.004106     -0.003824
      2.06185     -1.31309     12.15168        -0.007806     -0.002774      0.002289
     -1.76753      5.90109      7.25170        -0.002951     -0.006191      0.000201
      3.36504      1.17632      3.38421        -0.004240     -0.004219      0.001673
      3.66801      0.89894      6.60914        -0.002673     -0.003169     -0.002496
      4.50943      3.40642      6.95207        -0.009774     -0.000447     -0.006380
     -4.64192     -1.81437      8.16693        -0.010440     -0.006079     -0.001726
     -1.90367     -0.23715      8.19514        -0.012976      0.003105     -0.003465
     -1.89640     -0.29358     11.35380        -0.010633      0.007771     -0.008077
     -0.69292      5.04521      6.39883        -0.005702     -0.006492     -0.004011
     -0.58527      1.93700      6.49010        -0.003832     -0.006448     -0.002248
     -0.55314      1.96779      3.31869        -0.003427     -0.002180     -0.004664
      0.71240     -1.93081      8.20370        -0.011135      0.000759      0.001111
      0.74089     -1.92669     11.41419        -0.012422      0.001288     -0.002706
      0.84516     -5.00646      8.31188        -0.010869     -0.001902      0.001217
      2.03214      0.24997      3.40142        -0.005231     -0.009665     -0.002204
      4.90117      1.88011      6.46667        -0.007766     -0.001287     -0.002629
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85495353 eV

  ML energy  without entropy=     -320.85495353  ML energy(sigma->0) =     -320.85495353

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   2.99939997 E(eV): -.32085495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1616  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31848   -14.30126   -14.14509     0.48410    -0.81090    -0.66154
  in kB     -28.51280   -28.47851   -28.16752     0.96401    -1.61477    -1.31734
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.39 kB
  Total+kin.   -28.513     -28.478     -28.167       0.964      -1.615      -1.317
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08604      0.24341      6.50633        -0.002626     -0.007954      0.001154
      0.55551     -3.93281      4.81382         0.047987      0.017849      0.010455
      1.72309     -3.18720      4.77600         0.061937     -0.004746      0.025322
      1.53399     -2.04156      4.81779         0.016729     -0.000135      0.004709
     -1.74217      3.44878      8.71287         0.016827     -0.002030      0.007367
      2.32577     -3.45539      5.65895         0.011750     -0.003295      0.008095
     -5.06367     -1.70700      9.73606        -0.008084     -0.010472     -0.001067
     -4.24470     -3.35343      7.82877        -0.001854     -0.001867     -0.005646
     -3.37369     -0.84433      7.87719        -0.007326     -0.000516      0.002762
     -1.79824      0.16026      9.78468        -0.004881      0.007963     -0.003463
     -1.78782      1.36988      2.46436        -0.005914      0.001306      0.001581
     -1.75404      1.14177      7.34007        -0.007682     -0.001281     -0.006785
     -0.91244      1.81437      4.89780         0.002097      0.001736     -0.001723
     -0.80764      3.51166      6.93586         0.007729     -0.003235      0.001325
     -0.76421     -1.32418      7.80001        -0.006081      0.001494      0.002564
     -0.54679     -1.02806     11.86893        -0.006877      0.002651     -0.004387
     -0.41262     -4.54118      4.77661         0.041115      0.060304     -0.002052
      0.67893     -3.50120      7.70329        -0.009687     -0.000303      0.005157
      0.82386      5.57567      6.65934        -0.005448      0.004106     -0.007351
      0.78273      1.15148      2.90929        -0.004121     -0.006512     -0.000096
      0.90125     -1.83473      9.81107        -0.001278      0.004981     -0.000492
      0.87625      1.44360      6.87877        -0.005669     -0.010604      0.003430
      1.46592     -4.94565      9.80523        -0.002114     -0.003648     -0.000813
      1.90775     -1.19450      7.46181        -0.003830     -0.006083     -0.002236
      1.76831     -0.38740      4.86295         0.005099     -0.005954      0.000071
     -2.12012      1.08197     12.20107        -0.006166      0.004109     -0.003809
      2.06178     -1.31311     12.15170        -0.007777     -0.002780      0.002274
     -1.76756      5.90104      7.25170        -0.002969     -0.006196      0.000199
      3.36500      1.17628      3.38422        -0.004221     -0.004220      0.001580
      3.66799      0.89892      6.60912        -0.002674     -0.003158     -0.002420
      4.50935      3.40642      6.95202        -0.009747     -0.000446     -0.006359
     -4.64197     -1.81440      8.16692        -0.010405     -0.006077     -0.001719
     -1.90374     -0.23714      8.19513        -0.012945      0.003107     -0.003453
     -1.89645     -0.29354     11.35376        -0.010590      0.007765     -0.008052
     -0.69295      5.04518      6.39881        -0.005695     -0.006474     -0.004000
     -0.58529      1.93697      6.49009        -0.003851     -0.006425     -0.002237
     -0.55315      1.96778      3.31866        -0.003419     -0.002177     -0.004643
      0.71235     -1.93081      8.20371        -0.011129      0.000759      0.001105
      0.74083     -1.92669     11.41418        -0.012395      0.001282     -0.002696
      0.84511     -5.00647      8.31189        -0.010838     -0.001899      0.001178
      2.03211      0.24993      3.40141        -0.005209     -0.009640     -0.002229
      4.90113      1.88010      6.46666        -0.007767     -0.001288     -0.002601
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85514024 eV

  ML energy  without entropy=     -320.85514024  ML energy(sigma->0) =     -320.85514024

      MLFF:  cpu time      0.0099: real time      0.0192
     LOOP+:  cpu time      0.0099: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.00118784 E(eV): -.32085514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1617  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31856   -14.30134   -14.14299     0.48541    -0.81014    -0.66186
  in kB     -28.51296   -28.47867   -28.16334     0.96660    -1.61325    -1.31799
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.513     -28.479     -28.163       0.967      -1.613      -1.318
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08602      0.24338      6.50633        -0.002626     -0.007928      0.001176
      0.55604     -3.93261      4.81393         0.047906      0.017776      0.010425
      1.72378     -3.18726      4.77629         0.061747     -0.004657      0.025272
      1.53475     -2.04156      4.81800         0.016657     -0.000120      0.004688
     -1.74142      3.44869      8.71320         0.016793     -0.002006      0.007361
      2.32630     -3.45554      5.65931         0.011706     -0.003240      0.008089
     -5.06374     -1.70708      9.73606        -0.008070     -0.010458     -0.001066
     -4.24472     -3.35345      7.82872        -0.001827     -0.001866     -0.005625
     -3.37375     -0.84433      7.87722        -0.007308     -0.000513      0.002766
     -1.79828      0.16032      9.78466        -0.004845      0.007938     -0.003453
     -1.78787      1.36989      2.46437        -0.005886      0.001310      0.001558
     -1.75411      1.14176      7.34001        -0.007679     -0.001264     -0.006757
     -0.91242      1.81439      4.89779         0.002066      0.001737     -0.001717
     -0.80758      3.51163      6.93587         0.007723     -0.003223      0.001329
     -0.76427     -1.32417      7.80003        -0.006070      0.001499      0.002538
     -0.54684     -1.02804     11.86889        -0.006863      0.002636     -0.004362
     -0.41228     -4.54067      4.77660         0.041158      0.059997     -0.002063
      0.67885     -3.50120      7.70333        -0.009664     -0.000300      0.005139
      0.82382      5.57570      6.65927        -0.005449      0.004131     -0.007331
      0.78270      1.15142      2.90929        -0.004119     -0.006505     -0.000091
      0.90124     -1.83469      9.81107        -0.001299      0.004972     -0.000492
      0.87621      1.44351      6.87880        -0.005676     -0.010589      0.003418
      1.46590     -4.94568      9.80523        -0.002161     -0.003658     -0.000812
      1.90772     -1.19455      7.46179        -0.003828     -0.006078     -0.002236
      1.76835     -0.38745      4.86295         0.005111     -0.005905      0.000071
     -2.12017      1.08201     12.20104        -0.006112      0.004112     -0.003795
      2.06172     -1.31313     12.15172        -0.007748     -0.002785      0.002259
     -1.76758      5.90099      7.25170        -0.002987     -0.006200      0.000198
      3.36497      1.17625      3.38424        -0.004202     -0.004220      0.001488
      3.66796      0.89889      6.60909        -0.002675     -0.003148     -0.002343
      4.50926      3.40642      6.95196        -0.009721     -0.000444     -0.006338
     -4.64202     -1.81443      8.16692        -0.010370     -0.006075     -0.001712
     -1.90380     -0.23712      8.19511        -0.012913      0.003109     -0.003442
     -1.89650     -0.29350     11.35372        -0.010548      0.007760     -0.008026
     -0.69297      5.04515      6.39879        -0.005688     -0.006456     -0.003989
     -0.58531      1.93694      6.49008        -0.003869     -0.006401     -0.002226
     -0.55317      1.96777      3.31864        -0.003412     -0.002173     -0.004623
      0.71229     -1.93081      8.20371        -0.011123      0.000759      0.001098
      0.74077     -1.92668     11.41416        -0.012368      0.001276     -0.002685
      0.84506     -5.00648      8.31189        -0.010808     -0.001897      0.001138
      2.03209      0.24988      3.40140        -0.005187     -0.009615     -0.002254
      4.90110      1.88009      6.46665        -0.007767     -0.001289     -0.002573
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85532636 eV

  ML energy  without entropy=     -320.85532636  ML energy(sigma->0) =     -320.85532636

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.00297485 E(eV): -.32085533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1618  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31864   -14.30141   -14.14089     0.48671    -0.80938    -0.66219
  in kB     -28.51312   -28.47880   -28.15917     0.96920    -1.61174    -1.31863
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.513     -28.479     -28.159       0.969      -1.612      -1.319
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08601      0.24334      6.50634        -0.002626     -0.007902      0.001197
      0.55658     -3.93241      4.81405         0.047825      0.017704      0.010394
      1.72448     -3.18731      4.77657         0.061558     -0.004569      0.025221
      1.53550     -2.04157      4.81821         0.016586     -0.000105      0.004667
     -1.74066      3.44859      8.71353         0.016758     -0.001983      0.007355
      2.32683     -3.45570      5.65968         0.011663     -0.003185      0.008083
     -5.06381     -1.70717      9.73605        -0.008055     -0.010443     -0.001064
     -4.24473     -3.35346      7.82867        -0.001800     -0.001865     -0.005604
     -3.37382     -0.84434      7.87724        -0.007290     -0.000510      0.002771
     -1.79832      0.16039      9.78463        -0.004810      0.007914     -0.003442
     -1.78792      1.36990      2.46438        -0.005858      0.001315      0.001535
     -1.75417      1.14175      7.33995        -0.007677     -0.001247     -0.006729
     -0.91240      1.81440      4.89777         0.002035      0.001738     -0.001711
     -0.80751      3.51161      6.93588         0.007717     -0.003210      0.001333
     -0.76432     -1.32415      7.80005        -0.006059      0.001504      0.002512
     -0.54690     -1.02802     11.86885        -0.006848      0.002621     -0.004337
     -0.41193     -4.54016      4.77658         0.041199      0.059691     -0.002074
      0.67877     -3.50120      7.70338        -0.009640     -0.000296      0.005120
      0.82377      5.57574      6.65921        -0.005450      0.004155     -0.007312
      0.78266      1.15137      2.90929        -0.004117     -0.006498     -0.000085
      0.90123     -1.83465      9.81106        -0.001321      0.004964     -0.000492
      0.87616      1.44342      6.87883        -0.005682     -0.010574      0.003405
      1.46589     -4.94571      9.80522        -0.002208     -0.003668     -0.000810
      1.90769     -1.19460      7.46177        -0.003826     -0.006072     -0.002236
      1.76839     -0.38750      4.86295         0.005124     -0.005857      0.000070
     -2.12022      1.08204     12.20100        -0.006058      0.004114     -0.003780
      2.06165     -1.31316     12.15173        -0.007720     -0.002791      0.002243
     -1.76761      5.90093      7.25170        -0.003006     -0.006205      0.000196
      3.36493      1.17621      3.38425        -0.004183     -0.004221      0.001396
      3.66794      0.89886      6.60907        -0.002676     -0.003137     -0.002268
      4.50918      3.40641      6.95191        -0.009694     -0.000442     -0.006317
     -4.64207     -1.81445      8.16691        -0.010335     -0.006072     -0.001705
     -1.90386     -0.23711      8.19509        -0.012881      0.003111     -0.003430
     -1.89655     -0.29347     11.35368        -0.010505      0.007754     -0.008001
     -0.69300      5.04512      6.39877        -0.005681     -0.006437     -0.003977
     -0.58532      1.93691      6.49007        -0.003888     -0.006378     -0.002214
     -0.55319      1.96776      3.31862        -0.003405     -0.002169     -0.004603
      0.71224     -1.93080      8.20372        -0.011117      0.000759      0.001091
      0.74071     -1.92667     11.41415        -0.012341      0.001269     -0.002675
      0.84501     -5.00649      8.31190        -0.010778     -0.001895      0.001099
      2.03206      0.24983      3.40138        -0.005165     -0.009591     -0.002279
      4.90106      1.88009      6.46664        -0.007767     -0.001290     -0.002546
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85551189 eV

  ML energy  without entropy=     -320.85551189  ML energy(sigma->0) =     -320.85551189

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.00476102 E(eV): -.32085551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1619  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31872   -14.30146   -14.13881     0.48801    -0.80862    -0.66251
  in kB     -28.51327   -28.47892   -28.15501     0.97179    -1.61024    -1.31927
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.513     -28.479     -28.155       0.972      -1.610      -1.319
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08600      0.24330      6.50635        -0.002627     -0.007876      0.001218
      0.55712     -3.93220      4.81417         0.047743      0.017631      0.010363
      1.72518     -3.18737      4.77686         0.061370     -0.004483      0.025170
      1.53626     -2.04158      4.81842         0.016516     -0.000090      0.004647
     -1.73990      3.44850      8.71386         0.016724     -0.001961      0.007349
      2.32736     -3.45585      5.66004         0.011620     -0.003131      0.008077
     -5.06388     -1.70726      9.73604        -0.008040     -0.010428     -0.001062
     -4.24475     -3.35348      7.82863        -0.001773     -0.001863     -0.005583
     -3.37388     -0.84434      7.87726        -0.007272     -0.000507      0.002775
     -1.79836      0.16046      9.78460        -0.004774      0.007889     -0.003432
     -1.78797      1.36991      2.46440        -0.005830      0.001319      0.001512
     -1.75424      1.14174      7.33990        -0.007674     -0.001230     -0.006701
     -0.91239      1.81442      4.89776         0.002005      0.001739     -0.001705
     -0.80745      3.51158      6.93589         0.007711     -0.003198      0.001336
     -0.76437     -1.32414      7.80007        -0.006048      0.001508      0.002487
     -0.54696     -1.02800     11.86881        -0.006834      0.002606     -0.004311
     -0.41159     -4.53965      4.77656         0.041240      0.059386     -0.002085
      0.67869     -3.50120      7.70342        -0.009616     -0.000292      0.005102
      0.82373      5.57577      6.65915        -0.005451      0.004180     -0.007292
      0.78263      1.15131      2.90929        -0.004115     -0.006491     -0.000080
      0.90122     -1.83461      9.81106        -0.001342      0.004955     -0.000491
      0.87611      1.44333      6.87886        -0.005689     -0.010559      0.003393
      1.46587     -4.94574      9.80521        -0.002255     -0.003678     -0.000809
      1.90766     -1.19465      7.46175        -0.003824     -0.006066     -0.002235
      1.76844     -0.38755      4.86295         0.005136     -0.005808      0.000070
     -2.12028      1.08208     12.20097        -0.006004      0.004116     -0.003766
      2.06159     -1.31318     12.15175        -0.007691     -0.002797      0.002228
     -1.76763      5.90088      7.25170        -0.003024     -0.006209      0.000194
      3.36489      1.17618      3.38427        -0.004164     -0.004221      0.001305
      3.66792      0.89884      6.60905        -0.002677     -0.003126     -0.002193
      4.50910      3.40641      6.95186        -0.009668     -0.000440     -0.006296
     -4.64212     -1.81448      8.16690        -0.010300     -0.006069     -0.001698
     -1.90392     -0.23709      8.19508        -0.012849      0.003113     -0.003418
     -1.89660     -0.29343     11.35364        -0.010462      0.007747     -0.007975
     -0.69303      5.04508      6.39875        -0.005674     -0.006419     -0.003966
     -0.58534      1.93688      6.49006        -0.003906     -0.006355     -0.002203
     -0.55320      1.96775      3.31860        -0.003398     -0.002165     -0.004583
      0.71219     -1.93080      8.20372        -0.011110      0.000758      0.001084
      0.74065     -1.92667     11.41414        -0.012315      0.001263     -0.002665
      0.84495     -5.00650      8.31190        -0.010748     -0.001893      0.001061
      2.03204      0.24979      3.40137        -0.005144     -0.009566     -0.002304
      4.90102      1.88008      6.46662        -0.007768     -0.001291     -0.002518
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85569684 eV

  ML energy  without entropy=     -320.85569684  ML energy(sigma->0) =     -320.85569684

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.00654633 E(eV): -.32085570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1620  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31879   -14.30151   -14.13673     0.48931    -0.80787    -0.66283
  in kB     -28.51341   -28.47901   -28.15087     0.97437    -1.60874    -1.31992
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.513     -28.479     -28.151       0.974      -1.609      -1.320
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08598      0.24326      6.50635        -0.002627     -0.007850      0.001239
      0.55766     -3.93200      4.81429         0.047662      0.017559      0.010332
      1.72587     -3.18742      4.77714         0.061182     -0.004397      0.025118
      1.53701     -2.04158      4.81864         0.016445     -0.000076      0.004626
     -1.73915      3.44841      8.71420         0.016690     -0.001938      0.007343
      2.32789     -3.45599      5.66040         0.011577     -0.003077      0.008071
     -5.06394     -1.70735      9.73603        -0.008025     -0.010413     -0.001060
     -4.24476     -3.35349      7.82858        -0.001746     -0.001862     -0.005563
     -3.37394     -0.84434      7.87729        -0.007254     -0.000503      0.002779
     -1.79840      0.16052      9.78457        -0.004738      0.007864     -0.003422
     -1.78802      1.36992      2.46441        -0.005802      0.001324      0.001490
     -1.75430      1.14173      7.33984        -0.007672     -0.001214     -0.006674
     -0.91237      1.81443      4.89774         0.001975      0.001740     -0.001699
     -0.80738      3.51155      6.93590         0.007705     -0.003185      0.001340
     -0.76442     -1.32413      7.80009        -0.006037      0.001513      0.002461
     -0.54702     -1.02797     11.86878        -0.006819      0.002590     -0.004286
     -0.41124     -4.53914      4.77654         0.041280      0.059082     -0.002096
      0.67860     -3.50121      7.70346        -0.009593     -0.000288      0.005083
      0.82368      5.57580      6.65909        -0.005453      0.004204     -0.007272
      0.78259      1.15126      2.90929        -0.004113     -0.006483     -0.000075
      0.90121     -1.83457      9.81105        -0.001364      0.004946     -0.000491
      0.87606      1.44324      6.87889        -0.005695     -0.010544      0.003382
      1.46585     -4.94577      9.80520        -0.002301     -0.003688     -0.000807
      1.90762     -1.19471      7.46173        -0.003822     -0.006060     -0.002235
      1.76848     -0.38760      4.86295         0.005148     -0.005760      0.000069
     -2.12033      1.08211     12.20094        -0.005950      0.004119     -0.003751
      2.06152     -1.31320     12.15177        -0.007662     -0.002802      0.002213
     -1.76766      5.90083      7.25170        -0.003042     -0.006213      0.000193
      3.36486      1.17614      3.38428        -0.004145     -0.004222      0.001215
      3.66790      0.89881      6.60903        -0.002678     -0.003115     -0.002118
      4.50902      3.40641      6.95180        -0.009641     -0.000438     -0.006275
     -4.64217     -1.81451      8.16689        -0.010265     -0.006066     -0.001691
     -1.90398     -0.23708      8.19506        -0.012818      0.003115     -0.003406
     -1.89665     -0.29339     11.35360        -0.010420      0.007741     -0.007949
     -0.69306      5.04505      6.39873        -0.005667     -0.006400     -0.003954
     -0.58536      1.93685      6.49005        -0.003924     -0.006332     -0.002192
     -0.55322      1.96774      3.31857        -0.003391     -0.002161     -0.004563
      0.71213     -1.93079      8.20373        -0.011104      0.000758      0.001078
      0.74059     -1.92666     11.41412        -0.012288      0.001257     -0.002655
      0.84490     -5.00651      8.31191        -0.010718     -0.001891      0.001022
      2.03201      0.24974      3.40136        -0.005123     -0.009540     -0.002329
      4.90099      1.88008      6.46661        -0.007768     -0.001292     -0.002491
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85588120 eV

  ML energy  without entropy=     -320.85588120  ML energy(sigma->0) =     -320.85588120

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.00833081 E(eV): -.32085588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1621  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31886   -14.30155   -14.13466     0.49061    -0.80712    -0.66315
  in kB     -28.51355   -28.47909   -28.14674     0.97696    -1.60724    -1.32056
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.513     -28.479     -28.147       0.977      -1.607      -1.320
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08597      0.24322      6.50636        -0.002628     -0.007825      0.001259
      0.55820     -3.93180      4.81440         0.047581      0.017486      0.010301
      1.72657     -3.18747      4.77742         0.060995     -0.004312      0.025067
      1.53776     -2.04159      4.81885         0.016375     -0.000061      0.004605
     -1.73839      3.44832      8.71453         0.016656     -0.001916      0.007337
      2.32842     -3.45614      5.66077         0.011535     -0.003023      0.008065
     -5.06401     -1.70744      9.73602        -0.008010     -0.010398     -0.001058
     -4.24478     -3.35351      7.82853        -0.001720     -0.001861     -0.005542
     -3.37400     -0.84435      7.87731        -0.007236     -0.000500      0.002784
     -1.79844      0.16059      9.78454        -0.004703      0.007839     -0.003412
     -1.78807      1.36993      2.46442        -0.005775      0.001328      0.001467
     -1.75437      1.14172      7.33978        -0.007669     -0.001197     -0.006646
     -0.91235      1.81445      4.89773         0.001945      0.001741     -0.001693
     -0.80732      3.51152      6.93591         0.007699     -0.003173      0.001343
     -0.76447     -1.32412      7.80012        -0.006026      0.001517      0.002436
     -0.54708     -1.02795     11.86874        -0.006804      0.002575     -0.004260
     -0.41089     -4.53863      4.77653         0.041319      0.058779     -0.002107
      0.67852     -3.50121      7.70351        -0.009569     -0.000285      0.005065
      0.82363      5.57584      6.65903        -0.005454      0.004228     -0.007252
      0.78256      1.15120      2.90929        -0.004110     -0.006476     -0.000071
      0.90120     -1.83452      9.81105        -0.001385      0.004937     -0.000491
      0.87602      1.44315      6.87892        -0.005701     -0.010529      0.003370
      1.46583     -4.94580      9.80520        -0.002347     -0.003698     -0.000805
      1.90759     -1.19476      7.46172        -0.003820     -0.006054     -0.002235
      1.76852     -0.38765      4.86295         0.005159     -0.005713      0.000068
     -2.12038      1.08215     12.20091        -0.005897      0.004121     -0.003737
      2.06146     -1.31323     12.15179        -0.007633     -0.002807      0.002198
     -1.76768      5.90078      7.25171        -0.003061     -0.006217      0.000191
      3.36482      1.17610      3.38429        -0.004126     -0.004223      0.001125
      3.66787      0.89878      6.60901        -0.002680     -0.003104     -0.002044
      4.50894      3.40640      6.95175        -0.009615     -0.000436     -0.006255
     -4.64222     -1.81454      8.16688        -0.010230     -0.006063     -0.001684
     -1.90405     -0.23706      8.19504        -0.012786      0.003117     -0.003394
     -1.89670     -0.29335     11.35357        -0.010377      0.007735     -0.007924
     -0.69308      5.04502      6.39871        -0.005660     -0.006381     -0.003943
     -0.58538      1.93682      6.49004        -0.003941     -0.006309     -0.002181
     -0.55324      1.96773      3.31855        -0.003384     -0.002157     -0.004543
      0.71208     -1.93079      8.20373        -0.011097      0.000757      0.001071
      0.74053     -1.92666     11.41411        -0.012261      0.001251     -0.002645
      0.84485     -5.00652      8.31191        -0.010688     -0.001889      0.000984
      2.03199      0.24969      3.40135        -0.005103     -0.009515     -0.002353
      4.90095      1.88007      6.46660        -0.007768     -0.001293     -0.002464
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85606499 eV

  ML energy  without entropy=     -320.85606499  ML energy(sigma->0) =     -320.85606499

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.01011445 E(eV): -.32085606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1622  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31892   -14.30159   -14.13259     0.49190    -0.80637    -0.66348
  in kB     -28.51367   -28.47916   -28.14263     0.97954    -1.60575    -1.32120
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.513     -28.479     -28.143       0.980      -1.606      -1.321
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08596      0.24318      6.50636        -0.002629     -0.007799      0.001279
      0.55874     -3.93160      4.81452         0.047500      0.017413      0.010270
      1.72726     -3.18752      4.77771         0.060809     -0.004228      0.025015
      1.53851     -2.04159      4.81906         0.016306     -0.000047      0.004585
     -1.73763      3.44823      8.71486         0.016622     -0.001894      0.007331
      2.32895     -3.45628      5.66114         0.011493     -0.002970      0.008058
     -5.06408     -1.70753      9.73601        -0.007995     -0.010383     -0.001056
     -4.24479     -3.35352      7.82848        -0.001694     -0.001859     -0.005521
     -3.37406     -0.84435      7.87733        -0.007218     -0.000497      0.002788
     -1.79848      0.16066      9.78451        -0.004667      0.007815     -0.003401
     -1.78812      1.36994      2.46444        -0.005748      0.001332      0.001445
     -1.75443      1.14171      7.33973        -0.007666     -0.001180     -0.006618
     -0.91233      1.81446      4.89771         0.001915      0.001742     -0.001687
     -0.80725      3.51150      6.93592         0.007692     -0.003160      0.001347
     -0.76452     -1.32410      7.80014        -0.006015      0.001521      0.002411
     -0.54714     -1.02793     11.86870        -0.006790      0.002560     -0.004235
     -0.41054     -4.53813      4.77651         0.041358      0.058477     -0.002118
      0.67844     -3.50121      7.70355        -0.009545     -0.000281      0.005046
      0.82359      5.57588      6.65896        -0.005455      0.004252     -0.007232
      0.78252      1.15115      2.90929        -0.004108     -0.006468     -0.000066
      0.90119     -1.83448      9.81105        -0.001406      0.004927     -0.000491
      0.87597      1.44306      6.87895        -0.005707     -0.010513      0.003358
      1.46581     -4.94583      9.80519        -0.002392     -0.003707     -0.000804
      1.90756     -1.19481      7.46170        -0.003818     -0.006048     -0.002234
      1.76857     -0.38770      4.86295         0.005170     -0.005665      0.000068
     -2.12043      1.08218     12.20088        -0.005844      0.004123     -0.003722
      2.06139     -1.31325     12.15181        -0.007605     -0.002812      0.002183
     -1.76771      5.90073      7.25171        -0.003079     -0.006220      0.000189
      3.36479      1.17607      3.38430        -0.004107     -0.004223      0.001036
      3.66785      0.89876      6.60899        -0.002681     -0.003093     -0.001971
      4.50885      3.40640      6.95169        -0.009589     -0.000434     -0.006234
     -4.64227     -1.81457      8.16687        -0.010195     -0.006059     -0.001677
     -1.90411     -0.23705      8.19503        -0.012754      0.003119     -0.003382
     -1.89675     -0.29332     11.35353        -0.010335      0.007728     -0.007898
     -0.69311      5.04499      6.39869        -0.005653     -0.006362     -0.003931
     -0.58540      1.93679      6.49003        -0.003959     -0.006285     -0.002170
     -0.55325      1.96772      3.31853        -0.003378     -0.002152     -0.004523
      0.71203     -1.93079      8.20374        -0.011090      0.000757      0.001064
      0.74047     -1.92665     11.41410        -0.012234      0.001245     -0.002635
      0.84480     -5.00653      8.31192        -0.010659     -0.001887      0.000947
      2.03196      0.24965      3.40134        -0.005082     -0.009490     -0.002377
      4.90091      1.88006      6.46659        -0.007768     -0.001294     -0.002437
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85624819 eV

  ML energy  without entropy=     -320.85624819  ML energy(sigma->0) =     -320.85624819

      MLFF:  cpu time      0.0101: real time      0.0143
     LOOP+:  cpu time      0.0101: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.01189726 E(eV): -.32085625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1623  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31898   -14.30161   -14.13053     0.49320    -0.80563    -0.66380
  in kB     -28.51379   -28.47920   -28.13854     0.98212    -1.60427    -1.32185
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.514     -28.479     -28.138       0.982      -1.604      -1.322
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08594      0.24314      6.50637        -0.002630     -0.007774      0.001299
      0.55928     -3.93140      4.81464         0.047419      0.017340      0.010239
      1.72796     -3.18757      4.77799         0.060624     -0.004145      0.024963
      1.53926     -2.04160      4.81927         0.016237     -0.000033      0.004564
     -1.73687      3.44814      8.71519         0.016588     -0.001872      0.007324
      2.32947     -3.45642      5.66150         0.011451     -0.002918      0.008052
     -5.06415     -1.70761      9.73600        -0.007980     -0.010367     -0.001054
     -4.24481     -3.35354      7.82844        -0.001668     -0.001857     -0.005501
     -3.37412     -0.84436      7.87736        -0.007200     -0.000493      0.002792
     -1.79852      0.16073      9.78448        -0.004632      0.007790     -0.003391
     -1.78817      1.36996      2.46445        -0.005721      0.001337      0.001424
     -1.75450      1.14170      7.33967        -0.007663     -0.001164     -0.006590
     -0.91232      1.81448      4.89770         0.001885      0.001743     -0.001681
     -0.80719      3.51147      6.93593         0.007686     -0.003148      0.001350
     -0.76457     -1.32409      7.80016        -0.006004      0.001526      0.002386
     -0.54719     -1.02791     11.86867        -0.006775      0.002545     -0.004210
     -0.41019     -4.53762      4.77649         0.041395      0.058176     -0.002129
      0.67836     -3.50121      7.70359        -0.009522     -0.000278      0.005028
      0.82354      5.57591      6.65890        -0.005456      0.004276     -0.007212
      0.78249      1.15109      2.90929        -0.004106     -0.006459     -0.000062
      0.90117     -1.83444      9.81104        -0.001428      0.004918     -0.000491
      0.87592      1.44297      6.87897        -0.005713     -0.010498      0.003347
      1.46579     -4.94587      9.80518        -0.002437     -0.003717     -0.000802
      1.90753     -1.19486      7.46168        -0.003816     -0.006042     -0.002234
      1.76861     -0.38775      4.86295         0.005181     -0.005618      0.000067
     -2.12048      1.08222     12.20084        -0.005791      0.004125     -0.003708
      2.06133     -1.31327     12.15183        -0.007576     -0.002817      0.002167
     -1.76774      5.90067      7.25171        -0.003097     -0.006224      0.000188
      3.36475      1.17603      3.38431        -0.004089     -0.004223      0.000948
      3.66783      0.89873      6.60897        -0.002683     -0.003082     -0.001899
      4.50877      3.40639      6.95164        -0.009562     -0.000432     -0.006213
     -4.64232     -1.81460      8.16687        -0.010161     -0.006055     -0.001670
     -1.90417     -0.23703      8.19501        -0.012722      0.003121     -0.003370
     -1.89680     -0.29328     11.35349        -0.010293      0.007722     -0.007871
     -0.69314      5.04496      6.39867        -0.005646     -0.006343     -0.003920
     -0.58542      1.93675      6.49002        -0.003976     -0.006262     -0.002158
     -0.55327      1.96771      3.31851        -0.003371     -0.002148     -0.004504
      0.71197     -1.93078      8.20374        -0.011084      0.000756      0.001057
      0.74041     -1.92664     11.41408        -0.012207      0.001239     -0.002625
      0.84474     -5.00654      8.31192        -0.010629     -0.001885      0.000909
      2.03194      0.24960      3.40133        -0.005062     -0.009465     -0.002401
      4.90087      1.88006      6.46657        -0.007769     -0.001295     -0.002410
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85643082 eV

  ML energy  without entropy=     -320.85643082  ML energy(sigma->0) =     -320.85643082

      MLFF:  cpu time      0.0099: real time      0.0143
     LOOP+:  cpu time      0.0099: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.01367924 E(eV): -.32085643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1624  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31904   -14.30162   -14.12848     0.49449    -0.80488    -0.66412
  in kB     -28.51390   -28.47923   -28.13445     0.98469    -1.60278    -1.32249
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.38 kB
  Total+kin.   -28.514     -28.479     -28.134       0.985      -1.603      -1.322
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08593      0.24310      6.50638        -0.002631     -0.007748      0.001318
      0.55982     -3.93121      4.81476         0.047338      0.017268      0.010208
      1.72865     -3.18762      4.77828         0.060439     -0.004062      0.024911
      1.54001     -2.04160      4.81948         0.016168     -0.000019      0.004544
     -1.73611      3.44805      8.71553         0.016554     -0.001851      0.007318
      2.33000     -3.45656      5.66187         0.011409     -0.002866      0.008045
     -5.06422     -1.70770      9.73599        -0.007965     -0.010352     -0.001052
     -4.24482     -3.35356      7.82839        -0.001642     -0.001856     -0.005480
     -3.37419     -0.84436      7.87738        -0.007182     -0.000489      0.002797
     -1.79856      0.16079      9.78445        -0.004596      0.007765     -0.003381
     -1.78822      1.36997      2.46446        -0.005694      0.001341      0.001402
     -1.75456      1.14169      7.33961        -0.007660     -0.001147     -0.006562
     -0.91230      1.81449      4.89768         0.001856      0.001743     -0.001675
     -0.80712      3.51144      6.93595         0.007679     -0.003135      0.001354
     -0.76463     -1.32408      7.80018        -0.005993      0.001530      0.002361
     -0.54725     -1.02789     11.86863        -0.006761      0.002530     -0.004184
     -0.40984     -4.53712      4.77647         0.041432      0.057876     -0.002140
      0.67828     -3.50122      7.70364        -0.009498     -0.000274      0.005009
      0.82349      5.57595      6.65884        -0.005457      0.004299     -0.007192
      0.78245      1.15104      2.90929        -0.004103     -0.006451     -0.000057
      0.90116     -1.83440      9.81104        -0.001449      0.004909     -0.000491
      0.87587      1.44288      6.87900        -0.005719     -0.010482      0.003335
      1.46577     -4.94590      9.80518        -0.002482     -0.003726     -0.000800
      1.90749     -1.19491      7.46166        -0.003814     -0.006035     -0.002233
      1.76865     -0.38780      4.86295         0.005191     -0.005572      0.000066
     -2.12053      1.08225     12.20081        -0.005739      0.004127     -0.003693
      2.06126     -1.31330     12.15185        -0.007548     -0.002822      0.002152
     -1.76776      5.90062      7.25171        -0.003115     -0.006227      0.000186
      3.36472      1.17600      3.38432        -0.004070     -0.004224      0.000861
      3.66781      0.89870      6.60896        -0.002684     -0.003071     -0.001827
      4.50869      3.40639      6.95159        -0.009536     -0.000430     -0.006192
     -4.64237     -1.81463      8.16686        -0.010126     -0.006051     -0.001663
     -1.90423     -0.23702      8.19499        -0.012690      0.003123     -0.003358
     -1.89686     -0.29324     11.35345        -0.010250      0.007715     -0.007845
     -0.69317      5.04493      6.39865        -0.005639     -0.006324     -0.003908
     -0.58544      1.93672      6.49001        -0.003993     -0.006239     -0.002147
     -0.55328      1.96769      3.31848        -0.003364     -0.002143     -0.004484
      0.71192     -1.93078      8.20375        -0.011077      0.000756      0.001050
      0.74035     -1.92664     11.41407        -0.012180      0.001233     -0.002615
      0.84469     -5.00654      8.31193        -0.010600     -0.001883      0.000872
      2.03191      0.24955      3.40132        -0.005042     -0.009440     -0.002425
      4.90083      1.88005      6.46656        -0.007769     -0.001296     -0.002383
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85661288 eV

  ML energy  without entropy=     -320.85661288  ML energy(sigma->0) =     -320.85661288

      MLFF:  cpu time      0.0156: real time      0.0167
     LOOP+:  cpu time      0.0156: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.01546039 E(eV): -.32085661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1625  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31909   -14.30163   -14.12644     0.49578    -0.80414    -0.66445
  in kB     -28.51401   -28.47924   -28.13038     0.98726    -1.60131    -1.32313
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.514     -28.479     -28.130       0.987      -1.601      -1.323
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08592      0.24306      6.50638        -0.002632     -0.007723      0.001337
      0.56036     -3.93101      4.81487         0.047257      0.017195      0.010177
      1.72935     -3.18767      4.77857         0.060255     -0.003981      0.024858
      1.54075     -2.04160      4.81969         0.016099     -0.000006      0.004523
     -1.73535      3.44797      8.71586         0.016520     -0.001830      0.007311
      2.33053     -3.45670      5.66224         0.011367     -0.002814      0.008038
     -5.06429     -1.70779      9.73598        -0.007950     -0.010336     -0.001051
     -4.24484     -3.35357      7.82834        -0.001616     -0.001854     -0.005460
     -3.37425     -0.84437      7.87740        -0.007164     -0.000485      0.002801
     -1.79861      0.16086      9.78442        -0.004561      0.007741     -0.003370
     -1.78827      1.36998      2.46447        -0.005668      0.001345      0.001381
     -1.75463      1.14168      7.33956        -0.007657     -0.001130     -0.006535
     -0.91228      1.81451      4.89767         0.001827      0.001744     -0.001669
     -0.80706      3.51142      6.93596         0.007673     -0.003122      0.001357
     -0.76468     -1.32407      7.80020        -0.005983      0.001534      0.002336
     -0.54731     -1.02786     11.86859        -0.006746      0.002515     -0.004159
     -0.40949     -4.53662      4.77646         0.041468      0.057578     -0.002151
      0.67820     -3.50122      7.70368        -0.009475     -0.000271      0.004991
      0.82345      5.57598      6.65878        -0.005458      0.004323     -0.007172
      0.78242      1.15098      2.90928        -0.004101     -0.006443     -0.000053
      0.90115     -1.83435      9.81103        -0.001470      0.004900     -0.000490
      0.87582      1.44279      6.87903        -0.005724     -0.010467      0.003324
      1.46575     -4.94593      9.80517        -0.002526     -0.003736     -0.000798
      1.90746     -1.19496      7.46164        -0.003811     -0.006029     -0.002233
      1.76870     -0.38784      4.86295         0.005201     -0.005525      0.000065
     -2.12058      1.08229     12.20078        -0.005687      0.004129     -0.003679
      2.06120     -1.31332     12.15187        -0.007519     -0.002827      0.002137
     -1.76779      5.90057      7.25171        -0.003133     -0.006230      0.000184
      3.36468      1.17596      3.38433        -0.004052     -0.004224      0.000774
      3.66778      0.89868      6.60894        -0.002686     -0.003060     -0.001755
      4.50861      3.40639      6.95153        -0.009510     -0.000428     -0.006171
     -4.64242     -1.81466      8.16685        -0.010092     -0.006047     -0.001656
     -1.90430     -0.23700      8.19498        -0.012658      0.003125     -0.003346
     -1.89691     -0.29320     11.35341        -0.010208      0.007708     -0.007819
     -0.69319      5.04490      6.39863        -0.005632     -0.006304     -0.003897
     -0.58546      1.93669      6.49000        -0.004010     -0.006215     -0.002136
     -0.55330      1.96768      3.31846        -0.003358     -0.002138     -0.004464
      0.71186     -1.93078      8.20376        -0.011070      0.000755      0.001043
      0.74029     -1.92663     11.41406        -0.012153      0.001227     -0.002605
      0.84464     -5.00655      8.31193        -0.010570     -0.001881      0.000835
      2.03189      0.24951      3.40131        -0.005022     -0.009414     -0.002449
      4.90080      1.88004      6.46655        -0.007769     -0.001297     -0.002356
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85679436 eV

  ML energy  without entropy=     -320.85679436  ML energy(sigma->0) =     -320.85679436

      MLFF:  cpu time      0.0171: real time      0.0402
     LOOP+:  cpu time      0.0171: real time      0.0402

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.01724072 E(eV): -.32085679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1626  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31915   -14.30164   -14.12441     0.49708    -0.80340    -0.66478
  in kB     -28.51413   -28.47927   -28.12634     0.98986    -1.59982    -1.32379
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.514     -28.479     -28.126       0.990      -1.600      -1.324
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08590      0.24302      6.50639        -0.002633     -0.007698      0.001356
      0.56091     -3.93081      4.81499         0.047176      0.017122      0.010145
      1.73004     -3.18772      4.77885         0.060072     -0.003901      0.024806
      1.54150     -2.04161      4.81990         0.016033      0.000004      0.004504
     -1.73460      3.44788      8.71620         0.016486     -0.001809      0.007304
      2.33105     -3.45683      5.66260         0.011325     -0.002763      0.008031
     -5.06435     -1.70788      9.73597        -0.007935     -0.010320     -0.001049
     -4.24485     -3.35359      7.82829        -0.001591     -0.001852     -0.005439
     -3.37431     -0.84437      7.87743        -0.007146     -0.000482      0.002806
     -1.79864      0.16093      9.78439        -0.004525      0.007716     -0.003360
     -1.78832      1.36999      2.46449        -0.005641      0.001349      0.001360
     -1.75470      1.14167      7.33950        -0.007653     -0.001114     -0.006507
     -0.91227      1.81452      4.89766         0.001799      0.001745     -0.001663
     -0.80699      3.51139      6.93597         0.007666     -0.003110      0.001360
     -0.76473     -1.32405      7.80022        -0.005972      0.001538      0.002311
     -0.54737     -1.02784     11.86856        -0.006731      0.002500     -0.004133
     -0.40913     -4.53612      4.77644         0.041503      0.057280     -0.002163
      0.67811     -3.50122      7.70372        -0.009451     -0.000268      0.004973
      0.82340      5.57602      6.65872        -0.005459      0.004346     -0.007152
      0.78238      1.15093      2.90928        -0.004098     -0.006434     -0.000049
      0.90114     -1.83431      9.81103        -0.001490      0.004891     -0.000490
      0.87577      1.44270      6.87906        -0.005730     -0.010451      0.003312
      1.46573     -4.94596      9.80516        -0.002570     -0.003745     -0.000796
      1.90743     -1.19502      7.46162        -0.003809     -0.006023     -0.002232
      1.76874     -0.38789      4.86295         0.005211     -0.005479      0.000064
     -2.12063      1.08232     12.20075        -0.005635      0.004131     -0.003664
      2.06113     -1.31335     12.15189        -0.007493     -0.002828      0.002121
     -1.76781      5.90051      7.25171        -0.003150     -0.006233      0.000182
      3.36465      1.17592      3.38434        -0.004033     -0.004225      0.000688
      3.66776      0.89865      6.60892        -0.002688     -0.003049     -0.001685
      4.50852      3.40638      6.95148        -0.009483     -0.000426     -0.006150
     -4.64247     -1.81469      8.16684        -0.010058     -0.006042     -0.001649
     -1.90436     -0.23698      8.19496        -0.012625      0.003127     -0.003334
     -1.89696     -0.29317     11.35337        -0.010166      0.007701     -0.007792
     -0.69322      5.04487      6.39862        -0.005625     -0.006285     -0.003885
     -0.58547      1.93666      6.48999        -0.004027     -0.006192     -0.002125
     -0.55332      1.96767      3.31844        -0.003351     -0.002133     -0.004445
      0.71181     -1.93077      8.20376        -0.011063      0.000754      0.001036
      0.74023     -1.92663     11.41405        -0.012126      0.001220     -0.002595
      0.84459     -5.00656      8.31194        -0.010541     -0.001879      0.000799
      2.03186      0.24946      3.40130        -0.005003     -0.009389     -0.002472
      4.90076      1.88004      6.46654        -0.007769     -0.001298     -0.002330
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85697528 eV

  ML energy  without entropy=     -320.85697528  ML energy(sigma->0) =     -320.85697528

      MLFF:  cpu time      0.0189: real time      0.0191
     LOOP+:  cpu time      0.0189: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.01902023 E(eV): -.32085698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1627  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31919   -14.30163   -14.12235     0.49837    -0.80266    -0.66509
  in kB     -28.51421   -28.47925   -28.12224     0.99242    -1.59837    -1.32442
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.514     -28.479     -28.122       0.992      -1.598      -1.324
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08589      0.24298      6.50640        -0.002635     -0.007673      0.001374
      0.56145     -3.93061      4.81511         0.047095      0.017049      0.010113
      1.73073     -3.18777      4.77914         0.059890     -0.003822      0.024753
      1.54224     -2.04161      4.82011         0.015966      0.000018      0.004487
     -1.73384      3.44780      8.71653         0.016453     -0.001788      0.007297
      2.33157     -3.45697      5.66297         0.011284     -0.002713      0.008024
     -5.06442     -1.70797      9.73597        -0.007919     -0.010304     -0.001047
     -4.24487     -3.35360      7.82825        -0.001566     -0.001850     -0.005419
     -3.37437     -0.84437      7.87745        -0.007128     -0.000478      0.002810
     -1.79868      0.16099      9.78436        -0.004490      0.007691     -0.003349
     -1.78837      1.37000      2.46450        -0.005615      0.001354      0.001339
     -1.75476      1.14166      7.33944        -0.007650     -0.001097     -0.006479
     -0.91225      1.81453      4.89764         0.001770      0.001746     -0.001657
     -0.80692      3.51136      6.93598         0.007659     -0.003097      0.001363
     -0.76478     -1.32404      7.80024        -0.005961      0.001542      0.002287
     -0.54743     -1.02782     11.86852        -0.006718      0.002485     -0.004112
     -0.40878     -4.53562      4.77642         0.041537      0.056983     -0.002174
      0.67803     -3.50122      7.70377        -0.009428     -0.000264      0.004954
      0.82335      5.57606      6.65866        -0.005460      0.004369     -0.007132
      0.78235      1.15087      2.90928        -0.004096     -0.006425     -0.000045
      0.90113     -1.83427      9.81103        -0.001511      0.004881     -0.000490
      0.87572      1.44261      6.87909        -0.005735     -0.010435      0.003301
      1.46571     -4.94599      9.80516        -0.002614     -0.003754     -0.000794
      1.90740     -1.19507      7.46160        -0.003807     -0.006016     -0.002231
      1.76879     -0.38794      4.86295         0.005221     -0.005433      0.000062
     -2.12068      1.08236     12.20072        -0.005583      0.004132     -0.003649
      2.06107     -1.31337     12.15190        -0.007465     -0.002833      0.002106
     -1.76784      5.90046      7.25172        -0.003168     -0.006236      0.000180
      3.36461      1.17589      3.38435        -0.004015     -0.004225      0.000602
      3.66774      0.89862      6.60891        -0.002689     -0.003038     -0.001615
      4.50844      3.40638      6.95143        -0.009457     -0.000424     -0.006129
     -4.64252     -1.81472      8.16683        -0.010024     -0.006038     -0.001642
     -1.90442     -0.23697      8.19495        -0.012593      0.003129     -0.003322
     -1.89701     -0.29313     11.35333        -0.010124      0.007694     -0.007766
     -0.69325      5.04484      6.39860        -0.005618     -0.006265     -0.003873
     -0.58549      1.93663      6.48998        -0.004043     -0.006168     -0.002114
     -0.55333      1.96766      3.31842        -0.003345     -0.002128     -0.004426
      0.71175     -1.93077      8.20377        -0.011055      0.000754      0.001028
      0.74017     -1.92662     11.41403        -0.012099      0.001214     -0.002585
      0.84454     -5.00657      8.31194        -0.010511     -0.001877      0.000763
      2.03184      0.24942      3.40128        -0.004984     -0.009364     -0.002495
      4.90072      1.88003      6.46653        -0.007769     -0.001299     -0.002303
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85715564 eV

  ML energy  without entropy=     -320.85715564  ML energy(sigma->0) =     -320.85715564

      MLFF:  cpu time      0.0123: real time      0.0148
     LOOP+:  cpu time      0.0123: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.02079894 E(eV): -.32085716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1628  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31923   -14.30161   -14.12033     0.49966    -0.80193    -0.66542
  in kB     -28.51429   -28.47921   -28.11822     0.99498    -1.59691    -1.32506
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.514     -28.479     -28.118       0.995      -1.597      -1.325
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08588      0.24294      6.50640        -0.002636     -0.007648      0.001392
      0.56199     -3.93041      4.81522         0.047015      0.016976      0.010082
      1.73142     -3.18781      4.77942         0.059709     -0.003744      0.024700
      1.54298     -2.04161      4.82032         0.015898      0.000032      0.004466
     -1.73308      3.44771      8.71687         0.016419     -0.001767      0.007290
      2.33210     -3.45710      5.66334         0.011243     -0.002663      0.008016
     -5.06449     -1.70806      9.73596        -0.007904     -0.010288     -0.001045
     -4.24488     -3.35362      7.82820        -0.001541     -0.001847     -0.005398
     -3.37443     -0.84438      7.87748        -0.007110     -0.000474      0.002815
     -1.79872      0.16106      9.78433        -0.004455      0.007667     -0.003338
     -1.78842      1.37001      2.46451        -0.005589      0.001358      0.001319
     -1.75483      1.14165      7.33939        -0.007646     -0.001081     -0.006452
     -0.91224      1.81455      4.89763         0.001742      0.001747     -0.001651
     -0.80686      3.51133      6.93599         0.007652     -0.003084      0.001367
     -0.76483     -1.32403      7.80026        -0.005950      0.001547      0.002262
     -0.54748     -1.02780     11.86849        -0.006703      0.002470     -0.004086
     -0.40842     -4.53512      4.77640         0.041571      0.056687     -0.002186
      0.67795     -3.50123      7.70381        -0.009405     -0.000261      0.004936
      0.82331      5.57609      6.65859        -0.005461      0.004392     -0.007112
      0.78231      1.15081      2.90928        -0.004093     -0.006416     -0.000041
      0.90111     -1.83423      9.81102        -0.001532      0.004872     -0.000490
      0.87567      1.44252      6.87912        -0.005741     -0.010419      0.003290
      1.46569     -4.94602      9.80515        -0.002657     -0.003763     -0.000792
      1.90736     -1.19512      7.46158        -0.003805     -0.006009     -0.002231
      1.76883     -0.38799      4.86296         0.005230     -0.005388      0.000061
     -2.12073      1.08239     12.20068        -0.005532      0.004134     -0.003635
      2.06100     -1.31340     12.15192        -0.007436     -0.002837      0.002091
     -1.76787      5.90041      7.25172        -0.003186     -0.006238      0.000179
      3.36458      1.17585      3.38436        -0.003997     -0.004225      0.000518
      3.66771      0.89860      6.60889        -0.002691     -0.003027     -0.001545
      4.50836      3.40638      6.95137        -0.009431     -0.000422     -0.006108
     -4.64257     -1.81475      8.16683        -0.009990     -0.006032     -0.001635
     -1.90448     -0.23695      8.19493        -0.012561      0.003131     -0.003309
     -1.89706     -0.29309     11.35330        -0.010082      0.007687     -0.007739
     -0.69328      5.04481      6.39858        -0.005611     -0.006245     -0.003861
     -0.58551      1.93660      6.48997        -0.004059     -0.006145     -0.002103
     -0.55335      1.96765      3.31840        -0.003338     -0.002123     -0.004406
      0.71170     -1.93076      8.20377        -0.011048      0.000753      0.001021
      0.74011     -1.92661     11.41402        -0.012072      0.001208     -0.002575
      0.84448     -5.00658      8.31195        -0.010482     -0.001875      0.000727
      2.03181      0.24937      3.40127        -0.004965     -0.009339     -0.002518
      4.90068      1.88002      6.46651        -0.007770     -0.001300     -0.002277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85733543 eV

  ML energy  without entropy=     -320.85733543  ML energy(sigma->0) =     -320.85733543

      MLFF:  cpu time      0.0161: real time      0.0164
     LOOP+:  cpu time      0.0161: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.02257684 E(eV): -.32085734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1629  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31927   -14.30158   -14.11832     0.50094    -0.80120    -0.66574
  in kB     -28.51437   -28.47915   -28.11421     0.99754    -1.59545    -1.32571
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.514     -28.479     -28.114       0.998      -1.595      -1.326
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08586      0.24290      6.50641        -0.002638     -0.007623      0.001410
      0.56254     -3.93021      4.81534         0.046934      0.016903      0.010050
      1.73212     -3.18786      4.77971         0.059528     -0.003668      0.024647
      1.54372     -2.04161      4.82052         0.015831      0.000046      0.004446
     -1.73232      3.44763      8.71721         0.016386     -0.001747      0.007283
      2.33262     -3.45723      5.66371         0.011203     -0.002613      0.008009
     -5.06456     -1.70815      9.73595        -0.007889     -0.010271     -0.001043
     -4.24489     -3.35364      7.82815        -0.001517     -0.001845     -0.005378
     -3.37449     -0.84438      7.87750        -0.007092     -0.000469      0.002819
     -1.79876      0.16113      9.78431        -0.004420      0.007642     -0.003328
     -1.78847      1.37002      2.46452        -0.005564      0.001362      0.001298
     -1.75489      1.14164      7.33933        -0.007642     -0.001064     -0.006424
     -0.91222      1.81457      4.89761         0.001714      0.001747     -0.001645
     -0.80679      3.51131      6.93600         0.007645     -0.003072      0.001370
     -0.76488     -1.32401      7.80028        -0.005939      0.001551      0.002238
     -0.54754     -1.02778     11.86845        -0.006688      0.002455     -0.004061
     -0.40806     -4.53463      4.77638         0.041604      0.056392     -0.002198
      0.67787     -3.50123      7.70385        -0.009381     -0.000258      0.004918
      0.82326      5.57613      6.65853        -0.005462      0.004415     -0.007091
      0.78228      1.15076      2.90928        -0.004090     -0.006406     -0.000037
      0.90110     -1.83419      9.81102        -0.001552      0.004862     -0.000490
      0.87562      1.44243      6.87915        -0.005746     -0.010403      0.003279
      1.46567     -4.94606      9.80514        -0.002700     -0.003771     -0.000790
      1.90733     -1.19517      7.46156        -0.003803     -0.006003     -0.002230
      1.76888     -0.38804      4.86296         0.005239     -0.005343      0.000060
     -2.12078      1.08243     12.20065        -0.005481      0.004135     -0.003620
      2.06094     -1.31342     12.15194        -0.007408     -0.002841      0.002076
     -1.76789      5.90035      7.25172        -0.003203     -0.006241      0.000177
      3.36454      1.17582      3.38436        -0.003979     -0.004226      0.000434
      3.66769      0.89857      6.60888        -0.002693     -0.003016     -0.001476
      4.50828      3.40637      6.95132        -0.009405     -0.000420     -0.006088
     -4.64262     -1.81478      8.16682        -0.009956     -0.006027     -0.001628
     -1.90454     -0.23694      8.19491        -0.012529      0.003133     -0.003297
     -1.89711     -0.29305     11.35326        -0.010041      0.007680     -0.007713
     -0.69330      5.04477      6.39856        -0.005604     -0.006226     -0.003850
     -0.58553      1.93657      6.48996        -0.004075     -0.006122     -0.002091
     -0.55337      1.96764      3.31837        -0.003332     -0.002118     -0.004387
      0.71165     -1.93076      8.20378        -0.011041      0.000752      0.001014
      0.74005     -1.92661     11.41401        -0.012045      0.001203     -0.002565
      0.84443     -5.00659      8.31195        -0.010453     -0.001873      0.000691
      2.03179      0.24932      3.40126        -0.004946     -0.009313     -0.002541
      4.90064      1.88002      6.46650        -0.007770     -0.001301     -0.002251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85751466 eV

  ML energy  without entropy=     -320.85751466  ML energy(sigma->0) =     -320.85751466

      MLFF:  cpu time      0.0111: real time      0.0127
     LOOP+:  cpu time      0.0111: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.02435393 E(eV): -.32085751E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1630  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31929   -14.30154   -14.11631     0.50222    -0.80047    -0.66607
  in kB     -28.51442   -28.47907   -28.11021     1.00009    -1.59400    -1.32636
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.514     -28.479     -28.110       1.000      -1.594      -1.326
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08585      0.24286      6.50642        -0.002640     -0.007598      0.001428
      0.56308     -3.93002      4.81546         0.046852      0.016831      0.010019
      1.73281     -3.18790      4.77999         0.059349     -0.003592      0.024594
      1.54446     -2.04161      4.82073         0.015764      0.000059      0.004425
     -1.73156      3.44754      8.71754         0.016352     -0.001727      0.007276
      2.33314     -3.45735      5.66408         0.011162     -0.002564      0.008002
     -5.06463     -1.70824      9.73594        -0.007874     -0.010255     -0.001040
     -4.24491     -3.35365      7.82811        -0.001492     -0.001843     -0.005357
     -3.37456     -0.84439      7.87752        -0.007075     -0.000465      0.002824
     -1.79880      0.16119      9.78428        -0.004384      0.007617     -0.003317
     -1.78851      1.37004      2.46453        -0.005538      0.001366      0.001278
     -1.75496      1.14163      7.33927        -0.007638     -0.001048     -0.006396
     -0.91220      1.81458      4.89760         0.001686      0.001748     -0.001638
     -0.80672      3.51128      6.93602         0.007638     -0.003059      0.001372
     -0.76493     -1.32400      7.80030        -0.005928      0.001555      0.002213
     -0.54760     -1.02776     11.86841        -0.006673      0.002440     -0.004035
     -0.40770     -4.53413      4.77636         0.041635      0.056099     -0.002209
      0.67779     -3.50123      7.70390        -0.009358     -0.000255      0.004900
      0.82321      5.57617      6.65847        -0.005463      0.004438     -0.007071
      0.78224      1.15070      2.90928        -0.004088     -0.006397     -0.000033
      0.90109     -1.83414      9.81101        -0.001573      0.004853     -0.000490
      0.87557      1.44234      6.87918        -0.005751     -0.010387      0.003268
      1.46565     -4.94609      9.80514        -0.002742     -0.003780     -0.000789
      1.90730     -1.19522      7.46154        -0.003800     -0.005996     -0.002229
      1.76892     -0.38808      4.86296         0.005247     -0.005298      0.000059
     -2.12083      1.08246     12.20062        -0.005430      0.004137     -0.003606
      2.06087     -1.31344     12.15196        -0.007379     -0.002845      0.002062
     -1.76792      5.90030      7.25172        -0.003221     -0.006243      0.000175
      3.36451      1.17578      3.38437        -0.003961     -0.004226      0.000350
      3.66767      0.89855      6.60886        -0.002693     -0.003005     -0.001408
      4.50820      3.40637      6.95127        -0.009378     -0.000418     -0.006067
     -4.64266     -1.81481      8.16681        -0.009923     -0.006021     -0.001621
     -1.90461     -0.23692      8.19490        -0.012496      0.003134     -0.003284
     -1.89716     -0.29301     11.35322        -0.009999      0.007673     -0.007686
     -0.69333      5.04474      6.39854        -0.005598     -0.006206     -0.003838
     -0.58555      1.93654      6.48994        -0.004091     -0.006098     -0.002080
     -0.55338      1.96763      3.31835        -0.003325     -0.002112     -0.004368
      0.71159     -1.93076      8.20378        -0.011033      0.000751      0.001007
      0.73999     -1.92660     11.41399        -0.012018      0.001197     -0.002555
      0.84438     -5.00660      8.31196        -0.010424     -0.001872      0.000656
      2.03176      0.24928      3.40125        -0.004928     -0.009288     -0.002563
      4.90061      1.88001      6.46649        -0.007770     -0.001301     -0.002225
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85769333 eV

  ML energy  without entropy=     -320.85769333  ML energy(sigma->0) =     -320.85769333

      MLFF:  cpu time      0.0104: real time      0.0148
     LOOP+:  cpu time      0.0104: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.02613022 E(eV): -.32085769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1631  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31933   -14.30150   -14.11431     0.50351    -0.79974    -0.66639
  in kB     -28.51448   -28.47899   -28.10623     1.00265    -1.59255    -1.32701
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.514     -28.479     -28.106       1.003      -1.593      -1.327
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08584      0.24282      6.50642        -0.002642     -0.007573      0.001445
      0.56362     -3.92982      4.81557         0.046772      0.016758      0.009987
      1.73350     -3.18795      4.78028         0.059169     -0.003516      0.024541
      1.54520     -2.04161      4.82094         0.015697      0.000072      0.004404
     -1.73079      3.44746      8.71788         0.016319     -0.001707      0.007268
      2.33366     -3.45748      5.66445         0.011122     -0.002516      0.007994
     -5.06470     -1.70833      9.73593        -0.007859     -0.010238     -0.001038
     -4.24492     -3.35367      7.82806        -0.001468     -0.001840     -0.005337
     -3.37462     -0.84439      7.87755        -0.007057     -0.000461      0.002828
     -1.79884      0.16126      9.78425        -0.004349      0.007593     -0.003306
     -1.78856      1.37005      2.46455        -0.005513      0.001370      0.001259
     -1.75503      1.14162      7.33922        -0.007634     -0.001031     -0.006368
     -0.91219      1.81460      4.89758         0.001659      0.001749     -0.001632
     -0.80666      3.51125      6.93603         0.007631     -0.003046      0.001375
     -0.76499     -1.32399      7.80032        -0.005917      0.001559      0.002189
     -0.54766     -1.02773     11.86838        -0.006659      0.002425     -0.004010
     -0.40734     -4.53364      4.77634         0.041666      0.055806     -0.002221
      0.67770     -3.50123      7.70394        -0.009334     -0.000252      0.004881
      0.82317      5.57621      6.65841        -0.005463      0.004460     -0.007051
      0.78220      1.15065      2.90928        -0.004085     -0.006387     -0.000030
      0.90107     -1.83410      9.81101        -0.001593      0.004843     -0.000490
      0.87552      1.44225      6.87920        -0.005756     -0.010371      0.003258
      1.46562     -4.94612      9.80513        -0.002784     -0.003788     -0.000787
      1.90727     -1.19528      7.46152        -0.003798     -0.005989     -0.002228
      1.76897     -0.38813      4.86296         0.005255     -0.005253      0.000058
     -2.12088      1.08250     12.20059        -0.005379      0.004138     -0.003591
      2.06081     -1.31347     12.15198        -0.007351     -0.002849      0.002047
     -1.76795      5.90024      7.25172        -0.003238     -0.006245      0.000173
      3.36447      1.17574      3.38437        -0.003943     -0.004226      0.000268
      3.66764      0.89852      6.60885        -0.002696     -0.002994     -0.001341
      4.50811      3.40636      6.95121        -0.009352     -0.000416     -0.006046
     -4.64271     -1.81484      8.16680        -0.009889     -0.006016     -0.001614
     -1.90467     -0.23691      8.19488        -0.012464      0.003136     -0.003272
     -1.89721     -0.29298     11.35318        -0.009958      0.007665     -0.007659
     -0.69336      5.04471      6.39852        -0.005591     -0.006186     -0.003826
     -0.58557      1.93651      6.48993        -0.004107     -0.006075     -0.002069
     -0.55340      1.96762      3.31833        -0.003319     -0.002107     -0.004349
      0.71154     -1.93075      8.20379        -0.011026      0.000750      0.001000
      0.73993     -1.92659     11.41398        -0.011991      0.001191     -0.002546
      0.84433     -5.00661      8.31196        -0.010395     -0.001870      0.000621
      2.03174      0.24923      3.40124        -0.004910     -0.009263     -0.002586
      4.90057      1.88001      6.46648        -0.007770     -0.001302     -0.002199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85787145 eV

  ML energy  without entropy=     -320.85787145  ML energy(sigma->0) =     -320.85787145

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.02790570 E(eV): -.32085787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1632  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31935   -14.30145   -14.11232     0.50479    -0.79902    -0.66672
  in kB     -28.51454   -28.47889   -28.10226     1.00519    -1.59111    -1.32766
  external pressure =      -28.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.37 kB
  Total+kin.   -28.514     -28.479     -28.102       1.005      -1.591      -1.328
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08582      0.24278      6.50643        -0.002644     -0.007548      0.001462
      0.56417     -3.92962      4.81569         0.046692      0.016685      0.009955
      1.73419     -3.18799      4.78057         0.058991     -0.003441      0.024488
      1.54593     -2.04160      4.82114         0.015631      0.000084      0.004384
     -1.73003      3.44738      8.71822         0.016286     -0.001687      0.007261
      2.33419     -3.45760      5.66483         0.011082     -0.002468      0.007986
     -5.06477     -1.70842      9.73592        -0.007844     -0.010221     -0.001036
     -4.24494     -3.35368      7.82801        -0.001444     -0.001838     -0.005316
     -3.37468     -0.84439      7.87757        -0.007039     -0.000457      0.002833
     -1.79888      0.16133      9.78422        -0.004314      0.007568     -0.003295
     -1.78861      1.37006      2.46456        -0.005488      0.001374      0.001239
     -1.75509      1.14161      7.33916        -0.007630     -0.001015     -0.006341
     -0.91217      1.81461      4.89757         0.001632      0.001749     -0.001626
     -0.80659      3.51123      6.93604         0.007624     -0.003033      0.001378
     -0.76504     -1.32397      7.80034        -0.005906      0.001562      0.002165
     -0.54772     -1.02771     11.86834        -0.006644      0.002410     -0.003985
     -0.40698     -4.53314      4.77632         0.041696      0.055514     -0.002233
      0.67762     -3.50123      7.70398        -0.009311     -0.000249      0.004863
      0.82312      5.57624      6.65835        -0.005464      0.004483     -0.007030
      0.78217      1.15059      2.90928        -0.004082     -0.006377     -0.000026
      0.90106     -1.83406      9.81100        -0.001613      0.004834     -0.000490
      0.87548      1.44216      6.87923        -0.005760     -0.010354      0.003247
      1.46560     -4.94615      9.80512        -0.002826     -0.003797     -0.000784
      1.90723     -1.19533      7.46150        -0.003796     -0.005982     -0.002227
      1.76901     -0.38818      4.86296         0.005263     -0.005209      0.000056
     -2.12093      1.08254     12.20056        -0.005329      0.004140     -0.003576
      2.06074     -1.31349     12.15200        -0.007323     -0.002852      0.002032
     -1.76798      5.90019      7.25172        -0.003256     -0.006247      0.000171
      3.36444      1.17571      3.38438        -0.003925     -0.004227      0.000186
      3.66762      0.89849      6.60883        -0.002698     -0.002983     -0.001273
      4.50803      3.40636      6.95116        -0.009326     -0.000414     -0.006025
     -4.64276     -1.81487      8.16679        -0.009856     -0.006010     -0.001607
     -1.90473     -0.23689      8.19486        -0.012432      0.003138     -0.003259
     -1.89726     -0.29294     11.35314        -0.009916      0.007658     -0.007633
     -0.69339      5.04468      6.39850        -0.005584     -0.006166     -0.003814
     -0.58559      1.93648      6.48992        -0.004122     -0.006051     -0.002058
     -0.55342      1.96761      3.31831        -0.003313     -0.002101     -0.004330
      0.71148     -1.93075      8.20379        -0.011018      0.000749      0.000993
      0.73987     -1.92659     11.41397        -0.011964      0.001185     -0.002536
      0.84428     -5.00662      8.31196        -0.010367     -0.001868      0.000587
      2.03171      0.24918      3.40122        -0.004892     -0.009237     -0.002608
      4.90053      1.88000      6.46647        -0.007770     -0.001303     -0.002173
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85804901 eV

  ML energy  without entropy=     -320.85804901  ML energy(sigma->0) =     -320.85804901

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.02968039 E(eV): -.32085805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1633  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31938   -14.30139   -14.11033     0.50606    -0.79830    -0.66704
  in kB     -28.51459   -28.47877   -28.09831     1.00774    -1.58967    -1.32830
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.514     -28.479     -28.098       1.008      -1.590      -1.328
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08581      0.24274      6.50644        -0.002646     -0.007524      0.001478
      0.56471     -3.92943      4.81581         0.046612      0.016612      0.009923
      1.73488     -3.18803      4.78085         0.058813     -0.003366      0.024435
      1.54667     -2.04160      4.82135         0.015565      0.000095      0.004364
     -1.72927      3.44730      8.71856         0.016252     -0.001668      0.007253
      2.33471     -3.45772      5.66520         0.011042     -0.002420      0.007978
     -5.06483     -1.70851      9.73591        -0.007828     -0.010204     -0.001034
     -4.24495     -3.35370      7.82796        -0.001421     -0.001835     -0.005296
     -3.37474     -0.84440      7.87760        -0.007021     -0.000452      0.002837
     -1.79892      0.16139      9.78419        -0.004279      0.007544     -0.003284
     -1.78866      1.37007      2.46457        -0.005463      0.001378      0.001219
     -1.75516      1.14160      7.33911        -0.007626     -0.000998     -0.006313
     -0.91216      1.81463      4.89755         0.001605      0.001750     -0.001620
     -0.80653      3.51120      6.93605         0.007616     -0.003021      0.001381
     -0.76509     -1.32396      7.80036        -0.005895      0.001566      0.002141
     -0.54778     -1.02769     11.86831        -0.006629      0.002395     -0.003959
     -0.40662     -4.53265      4.77631         0.041725      0.055223     -0.002245
      0.67754     -3.50124      7.70402        -0.009288     -0.000246      0.004845
      0.82307      5.57628      6.65828        -0.005465      0.004505     -0.007010
      0.78213      1.15054      2.90928        -0.004079     -0.006367     -0.000023
      0.90105     -1.83402      9.81100        -0.001634      0.004824     -0.000490
      0.87542      1.44207      6.87926        -0.005765     -0.010338      0.003236
      1.46558     -4.94619      9.80512        -0.002867     -0.003805     -0.000782
      1.90720     -1.19538      7.46149        -0.003793     -0.005975     -0.002226
      1.76906     -0.38822      4.86296         0.005270     -0.005165      0.000055
     -2.12097      1.08257     12.20053        -0.005279      0.004141     -0.003562
      2.06068     -1.31352     12.15201        -0.007295     -0.002856      0.002017
     -1.76800      5.90014      7.25173        -0.003273     -0.006249      0.000169
      3.36440      1.17567      3.38438        -0.003907     -0.004227      0.000104
      3.66760      0.89847      6.60882        -0.002700     -0.002972     -0.001207
      4.50795      3.40636      6.95111        -0.009300     -0.000412     -0.006004
     -4.64281     -1.81490      8.16678        -0.009822     -0.006003     -0.001600
     -1.90479     -0.23688      8.19485        -0.012399      0.003140     -0.003247
     -1.89731     -0.29290     11.35310        -0.009875      0.007650     -0.007606
     -0.69341      5.04465      6.39848        -0.005578     -0.006145     -0.003803
     -0.58561      1.93645      6.48991        -0.004137     -0.006028     -0.002047
     -0.55343      1.96760      3.31829        -0.003307     -0.002095     -0.004311
      0.71143     -1.93075      8.20380        -0.011011      0.000748      0.000985
      0.73981     -1.92658     11.41396        -0.011937      0.001179     -0.002526
      0.84423     -5.00663      8.31197        -0.010338     -0.001866      0.000552
      2.03169      0.24914      3.40121        -0.004874     -0.009212     -0.002631
      4.90049      1.87999      6.46646        -0.007770     -0.001304     -0.002147
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85822602 eV

  ML energy  without entropy=     -320.85822602  ML energy(sigma->0) =     -320.85822602

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.03145428 E(eV): -.32085823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1634  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31940   -14.30133   -14.10836     0.50734    -0.79758    -0.66737
  in kB     -28.51463   -28.47864   -28.09438     1.01028    -1.58824    -1.32895
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.514     -28.479     -28.094       1.010      -1.588      -1.329
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08580      0.24270      6.50645        -0.002648     -0.007499      0.001495
      0.56526     -3.92923      4.81592         0.046532      0.016539      0.009890
      1.73557     -3.18808      4.78114         0.058636     -0.003293      0.024381
      1.54740     -2.04160      4.82156         0.015500      0.000107      0.004343
     -1.72851      3.44722      8.71890         0.016219     -0.001649      0.007246
      2.33523     -3.45784      5.66557         0.011002     -0.002373      0.007970
     -5.06490     -1.70859      9.73590        -0.007813     -0.010187     -0.001032
     -4.24496     -3.35372      7.82792        -0.001397     -0.001832     -0.005276
     -3.37480     -0.84440      7.87762        -0.007003     -0.000448      0.002842
     -1.79896      0.16146      9.78416        -0.004244      0.007519     -0.003273
     -1.78871      1.37008      2.46458        -0.005438      0.001382      0.001200
     -1.75523      1.14159      7.33905        -0.007621     -0.000982     -0.006285
     -0.91215      1.81464      4.89754         0.001578      0.001751     -0.001614
     -0.80646      3.51117      6.93606         0.007609     -0.003008      0.001384
     -0.76514     -1.32395      7.80038        -0.005884      0.001570      0.002117
     -0.54783     -1.02767     11.86827        -0.006615      0.002380     -0.003934
     -0.40625     -4.53216      4.77629         0.041754      0.054934     -0.002257
      0.67746     -3.50124      7.70407        -0.009265     -0.000243      0.004827
      0.82302      5.57632      6.65822        -0.005465      0.004527     -0.006989
      0.78210      1.15048      2.90928        -0.004076     -0.006357     -0.000020
      0.90103     -1.83397      9.81100        -0.001654      0.004815     -0.000490
      0.87537      1.44198      6.87929        -0.005770     -0.010321      0.003226
      1.46555     -4.94622      9.80511        -0.002908     -0.003813     -0.000780
      1.90717     -1.19543      7.46147        -0.003791     -0.005967     -0.002225
      1.76911     -0.38827      4.86296         0.005278     -0.005122      0.000053
     -2.12102      1.08261     12.20049        -0.005229      0.004142     -0.003547
      2.06061     -1.31354     12.15203        -0.007267     -0.002859      0.002002
     -1.76803      5.90008      7.25173        -0.003290     -0.006250      0.000167
      3.36437      1.17563      3.38438        -0.003890     -0.004227      0.000024
      3.66757      0.89844      6.60881        -0.002702     -0.002961     -0.001141
      4.50787      3.40635      6.95106        -0.009274     -0.000410     -0.005984
     -4.64286     -1.81493      8.16678        -0.009789     -0.005997     -0.001593
     -1.90486     -0.23686      8.19483        -0.012367      0.003142     -0.003234
     -1.89736     -0.29286     11.35307        -0.009834      0.007643     -0.007579
     -0.69344      5.04462      6.39846        -0.005571     -0.006125     -0.003791
     -0.58563      1.93642      6.48990        -0.004152     -0.006004     -0.002036
     -0.55345      1.96759      3.31827        -0.003301     -0.002089     -0.004292
      0.71137     -1.93074      8.20380        -0.011003      0.000747      0.000978
      0.73975     -1.92658     11.41394        -0.011910      0.001173     -0.002517
      0.84417     -5.00664      8.31197        -0.010309     -0.001864      0.000518
      2.03166      0.24909      3.40120        -0.004857     -0.009186     -0.002653
      4.90045      1.87999      6.46645        -0.007770     -0.001304     -0.002122
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85840249 eV

  ML energy  without entropy=     -320.85840249  ML energy(sigma->0) =     -320.85840249

      MLFF:  cpu time      0.0102: real time      0.0181
     LOOP+:  cpu time      0.0102: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.03322739 E(eV): -.32085840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1635  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31942   -14.30125   -14.10639     0.50861    -0.79686    -0.66769
  in kB     -28.51467   -28.47849   -28.09045     1.01282    -1.58681    -1.32960
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.514     -28.478     -28.090       1.013      -1.587      -1.330
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08578      0.24266      6.50645        -0.002650     -0.007475      0.001511
      0.56580     -3.92904      4.81604         0.046452      0.016466      0.009858
      1.73626     -3.18812      4.78142         0.058459     -0.003220      0.024327
      1.54814     -2.04160      4.82176         0.015435      0.000118      0.004323
     -1.72775      3.44714      8.71923         0.016186     -0.001630      0.007238
      2.33574     -3.45796      5.66595         0.010962     -0.002326      0.007962
     -5.06497     -1.70868      9.73589        -0.007798     -0.010169     -0.001030
     -4.24497     -3.35373      7.82787        -0.001374     -0.001829     -0.005256
     -3.37487     -0.84441      7.87765        -0.006985     -0.000443      0.002846
     -1.79899      0.16153      9.78413        -0.004210      0.007494     -0.003263
     -1.78876      1.37010      2.46459        -0.005413      0.001386      0.001181
     -1.75529      1.14158      7.33899        -0.007617     -0.000966     -0.006258
     -0.91213      1.81466      4.89753         0.001552      0.001751     -0.001608
     -0.80639      3.51115      6.93608         0.007601     -0.002995      0.001386
     -0.76519     -1.32393      7.80040        -0.005873      0.001574      0.002093
     -0.54789     -1.02765     11.86824        -0.006600      0.002365     -0.003909
     -0.40589     -4.53168      4.77627         0.041783      0.054645     -0.002270
      0.67738     -3.50124      7.70411        -0.009241     -0.000240      0.004809
      0.82297      5.57636      6.65816        -0.005466      0.004549     -0.006968
      0.78206      1.15042      2.90928        -0.004073     -0.006346     -0.000016
      0.90102     -1.83393      9.81099        -0.001674      0.004805     -0.000490
      0.87532      1.44189      6.87932        -0.005774     -0.010305      0.003215
      1.46553     -4.94625      9.80510        -0.002949     -0.003821     -0.000778
      1.90713     -1.19549      7.46145        -0.003789     -0.005960     -0.002224
      1.76915     -0.38832      4.86296         0.005284     -0.005079      0.000052
     -2.12107      1.08264     12.20046        -0.005180      0.004143     -0.003533
      2.06055     -1.31357     12.15205        -0.007240     -0.002862      0.001987
     -1.76806      5.90003      7.25173        -0.003308     -0.006252      0.000165
      3.36433      1.17559      3.38439        -0.003872     -0.004228     -0.000056
      3.66755      0.89841      6.60880        -0.002705     -0.002950     -0.001076
      4.50779      3.40635      6.95100        -0.009248     -0.000408     -0.005963
     -4.64291     -1.81496      8.16677        -0.009756     -0.005990     -0.001585
     -1.90492     -0.23685      8.19481        -0.012334      0.003144     -0.003221
     -1.89741     -0.29282     11.35303        -0.009792      0.007635     -0.007552
     -0.69347      5.04459      6.39844        -0.005564     -0.006105     -0.003779
     -0.58565      1.93639      6.48989        -0.004167     -0.005981     -0.002025
     -0.55347      1.96758      3.31824        -0.003295     -0.002083     -0.004273
      0.71132     -1.93074      8.20381        -0.010995      0.000746      0.000971
      0.73969     -1.92657     11.41393        -0.011882      0.001167     -0.002507
      0.84412     -5.00665      8.31197        -0.010281     -0.001862      0.000485
      2.03164      0.24905      3.40118        -0.004840     -0.009161     -0.002674
      4.90041      1.87998      6.46644        -0.007770     -0.001305     -0.002097
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85857840 eV

  ML energy  without entropy=     -320.85857840  ML energy(sigma->0) =     -320.85857840

      MLFF:  cpu time      0.0109: real time      0.0131
     LOOP+:  cpu time      0.0109: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.03499971 E(eV): -.32085858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1636  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31940   -14.30117   -14.10440     0.50988    -0.79615    -0.66799
  in kB     -28.51462   -28.47833   -28.08650     1.01534    -1.58539    -1.33018
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.514     -28.478     -28.086       1.015      -1.585      -1.330
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08577      0.24262      6.50646        -0.002646     -0.007451      0.001532
      0.56635     -3.92884      4.81616         0.046372      0.016392      0.009825
      1.73695     -3.18816      4.78171         0.058284     -0.003148      0.024273
      1.54887     -2.04159      4.82197         0.015370      0.000129      0.004304
     -1.72699      3.44706      8.71957         0.016153     -0.001611      0.007230
      2.33626     -3.45807      5.66632         0.010923     -0.002279      0.007954
     -5.06504     -1.70877      9.73588        -0.007783     -0.010152     -0.001028
     -4.24499     -3.35375      7.82782        -0.001351     -0.001826     -0.005235
     -3.37493     -0.84441      7.87767        -0.006968     -0.000438      0.002851
     -1.79903      0.16159      9.78410        -0.004175      0.007470     -0.003251
     -1.78880      1.37011      2.46460        -0.005389      0.001390      0.001163
     -1.75536      1.14157      7.33894        -0.007612     -0.000950     -0.006230
     -0.91212      1.81467      4.89751         0.001525      0.001752     -0.001602
     -0.80632      3.51112      6.93609         0.007594     -0.002982      0.001389
     -0.76525     -1.32392      7.80042        -0.005862      0.001578      0.002069
     -0.54795     -1.02763     11.86820        -0.006585      0.002350     -0.003884
     -0.40552     -4.53119      4.77625         0.041810      0.054358     -0.002282
      0.67730     -3.50124      7.70415        -0.009218     -0.000237      0.004791
      0.82293      5.57640      6.65810        -0.005467      0.004571     -0.006948
      0.78203      1.15037      2.90928        -0.004070     -0.006336     -0.000013
      0.90101     -1.83389      9.81099        -0.001693      0.004795     -0.000490
      0.87527      1.44179      6.87935        -0.005778     -0.010288      0.003205
      1.46550     -4.94629      9.80509        -0.002990     -0.003829     -0.000776
      1.90710     -1.19554      7.46143        -0.003786     -0.005953     -0.002223
      1.76920     -0.38836      4.86296         0.005291     -0.005036      0.000050
     -2.12111      1.08268     12.20043        -0.005130      0.004144     -0.003518
      2.06048     -1.31359     12.15207        -0.007212     -0.002865      0.001972
     -1.76809      5.89997      7.25173        -0.003325     -0.006253      0.000163
      3.36430      1.17556      3.38439        -0.003855     -0.004228     -0.000135
      3.66753      0.89839      6.60879        -0.002714     -0.002938     -0.001016
      4.50771      3.40635      6.95095        -0.009221     -0.000406     -0.005942
     -4.64296     -1.81499      8.16676        -0.009723     -0.005983     -0.001578
     -1.90498     -0.23683      8.19480        -0.012302      0.003145     -0.003209
     -1.89746     -0.29279     11.35299        -0.009751      0.007627     -0.007524
     -0.69350      5.04456      6.39842        -0.005558     -0.006084     -0.003767
     -0.58568      1.93636      6.48988        -0.004182     -0.005957     -0.002014
     -0.55348      1.96757      3.31822        -0.003289     -0.002077     -0.004255
      0.71126     -1.93074      8.20381        -0.010987      0.000745      0.000963
      0.73963     -1.92657     11.41392        -0.011855      0.001162     -0.002497
      0.84407     -5.00666      8.31198        -0.010252     -0.001860      0.000451
      2.03161      0.24900      3.40117        -0.004823     -0.009135     -0.002696
      4.90037      1.87997      6.46643        -0.007769     -0.001306     -0.002071
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85875378 eV

  ML energy  without entropy=     -320.85875378  ML energy(sigma->0) =     -320.85875378

      MLFF:  cpu time      0.0102: real time      0.0171
     LOOP+:  cpu time      0.0102: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.03677124 E(eV): -.32085875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1637  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31941   -14.30108   -14.10245     0.51115    -0.79543    -0.66831
  in kB     -28.51465   -28.47815   -28.08261     1.01787    -1.58397    -1.33083
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.514     -28.478     -28.083       1.018      -1.584      -1.331
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08575      0.24258      6.50647        -0.002649     -0.007427      0.001547
      0.56690     -3.92865      4.81627         0.046292      0.016319      0.009793
      1.73764     -3.18820      4.78200         0.058108     -0.003078      0.024219
      1.54960     -2.04159      4.82217         0.015306      0.000140      0.004284
     -1.72622      3.44698      8.71992         0.016119     -0.001592      0.007222
      2.33678     -3.45819      5.66669         0.010884     -0.002233      0.007945
     -5.06511     -1.70886      9.73587        -0.007768     -0.010134     -0.001025
     -4.24500     -3.35376      7.82778        -0.001329     -0.001823     -0.005215
     -3.37499     -0.84441      7.87770        -0.006950     -0.000434      0.002856
     -1.79907      0.16166      9.78407        -0.004140      0.007445     -0.003240
     -1.78885      1.37012      2.46461        -0.005365      0.001394      0.001144
     -1.75543      1.14156      7.33888        -0.007607     -0.000933     -0.006203
     -0.91210      1.81469      4.89750         0.001499      0.001752     -0.001596
     -0.80626      3.51109      6.93610         0.007586     -0.002969      0.001391
     -0.76530     -1.32390      7.80044        -0.005851      0.001581      0.002046
     -0.54801     -1.02761     11.86817        -0.006571      0.002335     -0.003859
     -0.40515     -4.53070      4.77623         0.041837      0.054072     -0.002294
      0.67721     -3.50125      7.70420        -0.009195     -0.000234      0.004772
      0.82288      5.57644      6.65804        -0.005467      0.004592     -0.006927
      0.78199      1.15031      2.90928        -0.004067     -0.006325     -0.000010
      0.90099     -1.83385      9.81098        -0.001713      0.004785     -0.000490
      0.87522      1.44170      6.87938        -0.005782     -0.010271      0.003194
      1.46548     -4.94632      9.80509        -0.003030     -0.003836     -0.000774
      1.90707     -1.19559      7.46141        -0.003784     -0.005945     -0.002222
      1.76924     -0.38841      4.86296         0.005297     -0.004993      0.000048
     -2.12116      1.08272     12.20040        -0.005081      0.004145     -0.003503
      2.06042     -1.31362     12.15209        -0.007185     -0.002868      0.001957
     -1.76812      5.89992      7.25173        -0.003342     -0.006254      0.000161
      3.36427      1.17552      3.38439        -0.003837     -0.004228     -0.000214
      3.66750      0.89836      6.60878        -0.002715     -0.002926     -0.000952
      4.50762      3.40634      6.95090        -0.009195     -0.000404     -0.005922
     -4.64301     -1.81502      8.16675        -0.009690     -0.005976     -0.001571
     -1.90504     -0.23681      8.19478        -0.012269      0.003147     -0.003196
     -1.89751     -0.29275     11.35295        -0.009710      0.007619     -0.007497
     -0.69353      5.04453      6.39841        -0.005551     -0.006063     -0.003755
     -0.58570      1.93633      6.48987        -0.004196     -0.005933     -0.002003
     -0.55350      1.96756      3.31820        -0.003283     -0.002071     -0.004236
      0.71121     -1.93073      8.20382        -0.010979      0.000744      0.000956
      0.73957     -1.92656     11.41391        -0.011828      0.001156     -0.002488
      0.84402     -5.00667      8.31198        -0.010224     -0.001858      0.000418
      2.03159      0.24895      3.40116        -0.004806     -0.009110     -0.002717
      4.90034      1.87997      6.46641        -0.007770     -0.001306     -0.002046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85892861 eV

  ML energy  without entropy=     -320.85892861  ML energy(sigma->0) =     -320.85892861

      MLFF:  cpu time      0.0101: real time      0.0154
     LOOP+:  cpu time      0.0101: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.03854200 E(eV): -.32085893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1638  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31942   -14.30098   -14.10050     0.51242    -0.79472    -0.66864
  in kB     -28.51467   -28.47796   -28.07873     1.02039    -1.58255    -1.33148
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.514     -28.478     -28.079       1.020      -1.583      -1.331
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08574      0.24254      6.50648        -0.002653     -0.007403      0.001562
      0.56744     -3.92845      4.81639         0.046212      0.016247      0.009760
      1.73833     -3.18823      4.78228         0.057934     -0.003008      0.024164
      1.55033     -2.04158      4.82238         0.015242      0.000152      0.004264
     -1.72546      3.44690      8.72026         0.016086     -0.001574      0.007214
      2.33730     -3.45830      5.66707         0.010845     -0.002188      0.007937
     -5.06518     -1.70895      9.73587        -0.007752     -0.010116     -0.001023
     -4.24501     -3.35378      7.82773        -0.001306     -0.001820     -0.005195
     -3.37505     -0.84442      7.87772        -0.006932     -0.000429      0.002860
     -1.79911      0.16173      9.78405        -0.004106      0.007421     -0.003229
     -1.78890      1.37013      2.46462        -0.005341      0.001397      0.001126
     -1.75549      1.14155      7.33883        -0.007603     -0.000917     -0.006175
     -0.91209      1.81470      4.89748         0.001474      0.001753     -0.001590
     -0.80619      3.51107      6.93611         0.007578     -0.002957      0.001394
     -0.76535     -1.32389      7.80046        -0.005840      0.001585      0.002022
     -0.54807     -1.02759     11.86813        -0.006556      0.002320     -0.003834
     -0.40479     -4.53022      4.77621         0.041862      0.053786     -0.002307
      0.67713     -3.50125      7.70424        -0.009172     -0.000232      0.004754
      0.82283      5.57648      6.65798        -0.005467      0.004614     -0.006906
      0.78195      1.15026      2.90928        -0.004064     -0.006314     -0.000007
      0.90098     -1.83380      9.81098        -0.001733      0.004775     -0.000489
      0.87517      1.44161      6.87940        -0.005786     -0.010254      0.003184
      1.46545     -4.94635      9.80508        -0.003069     -0.003844     -0.000772
      1.90703     -1.19564      7.46139        -0.003782     -0.005938     -0.002221
      1.76929     -0.38845      4.86296         0.005303     -0.004951      0.000047
     -2.12121      1.08275     12.20037        -0.005033      0.004146     -0.003489
      2.06036     -1.31364     12.15210        -0.007157     -0.002870      0.001942
     -1.76815      5.89986      7.25173        -0.003358     -0.006255      0.000159
      3.36423      1.17548      3.38439        -0.003820     -0.004228     -0.000291
      3.66748      0.89834      6.60877        -0.002716     -0.002915     -0.000888
      4.50754      3.40634      6.95084        -0.009169     -0.000402     -0.005901
     -4.64306     -1.81505      8.16674        -0.009657     -0.005969     -0.001564
     -1.90510     -0.23680      8.19477        -0.012237      0.003149     -0.003183
     -1.89755     -0.29271     11.35291        -0.009669      0.007611     -0.007470
     -0.69355      5.04450      6.39839        -0.005545     -0.006043     -0.003743
     -0.58572      1.93630      6.48986        -0.004210     -0.005910     -0.001992
     -0.55352      1.96755      3.31818        -0.003277     -0.002064     -0.004217
      0.71115     -1.93073      8.20382        -0.010971      0.000743      0.000948
      0.73951     -1.92655     11.41389        -0.011801      0.001150     -0.002478
      0.84397     -5.00667      8.31198        -0.010196     -0.001856      0.000385
      2.03157      0.24891      3.40114        -0.004789     -0.009084     -0.002738
      4.90030      1.87996      6.46640        -0.007770     -0.001307     -0.002021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85910290 eV

  ML energy  without entropy=     -320.85910290  ML energy(sigma->0) =     -320.85910290

      MLFF:  cpu time      0.0101: real time      0.0282
     LOOP+:  cpu time      0.0101: real time      0.0282

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.04031198 E(eV): -.32085910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1639  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31943   -14.30088   -14.09856     0.51368    -0.79401    -0.66896
  in kB     -28.51468   -28.47775   -28.07487     1.02291    -1.58114    -1.33213
  external pressure =      -28.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.36 kB
  Total+kin.   -28.514     -28.478     -28.075       1.023      -1.581      -1.332
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08573      0.24251      6.50648        -0.002657     -0.007379      0.001577
      0.56799     -3.92826      4.81651         0.046132      0.016174      0.009728
      1.73902     -3.18827      4.78257         0.057761     -0.002940      0.024110
      1.55105     -2.04158      4.82258         0.015179      0.000163      0.004245
     -1.72470      3.44683      8.72060         0.016053     -0.001556      0.007206
      2.33782     -3.45841      5.66744         0.010806     -0.002143      0.007928
     -5.06525     -1.70904      9.73586        -0.007737     -0.010098     -0.001021
     -4.24502     -3.35380      7.82768        -0.001284     -0.001817     -0.005175
     -3.37511     -0.84442      7.87775        -0.006915     -0.000424      0.002865
     -1.79914      0.16179      9.78402        -0.004071      0.007396     -0.003218
     -1.78895      1.37014      2.46463        -0.005317      0.001401      0.001108
     -1.75556      1.14155      7.33877        -0.007598     -0.000901     -0.006147
     -0.91207      1.81472      4.89747         0.001448      0.001753     -0.001584
     -0.80612      3.51104      6.93612         0.007570     -0.002944      0.001396
     -0.76540     -1.32388      7.80047        -0.005829      0.001589      0.001999
     -0.54813     -1.02756     11.86810        -0.006542      0.002305     -0.003809
     -0.40442     -4.52974      4.77619         0.041887      0.053502     -0.002319
      0.67705     -3.50125      7.70428        -0.009149     -0.000229      0.004736
      0.82278      5.57652      6.65791        -0.005468      0.004635     -0.006886
      0.78192      1.15020      2.90928        -0.004061     -0.006303     -0.000005
      0.90096     -1.83376      9.81097        -0.001752      0.004766     -0.000489
      0.87512      1.44152      6.87943        -0.005790     -0.010238      0.003174
      1.46543     -4.94639      9.80507        -0.003108     -0.003851     -0.000769
      1.90700     -1.19570      7.46137        -0.003779     -0.005931     -0.002219
      1.76934     -0.38850      4.86296         0.005309     -0.004909      0.000045
     -2.12125      1.08279     12.20034        -0.004984      0.004147     -0.003474
      2.06029     -1.31367     12.15212        -0.007130     -0.002872      0.001928
     -1.76818      5.89981      7.25173        -0.003375     -0.006256      0.000157
      3.36420      1.17545      3.38439        -0.003803     -0.004228     -0.000369
      3.66745      0.89831      6.60876        -0.002717     -0.002903     -0.000825
      4.50746      3.40634      6.95079        -0.009143     -0.000400     -0.005880
     -4.64311     -1.81508      8.16674        -0.009624     -0.005961     -0.001557
     -1.90517     -0.23678      8.19475        -0.012204      0.003151     -0.003170
     -1.89760     -0.29267     11.35287        -0.009628      0.007603     -0.007442
     -0.69358      5.04447      6.39837        -0.005538     -0.006022     -0.003732
     -0.58574      1.93627      6.48985        -0.004224     -0.005886     -0.001981
     -0.55353      1.96754      3.31816        -0.003272     -0.002058     -0.004199
      0.71110     -1.93072      8.20383        -0.010962      0.000742      0.000941
      0.73945     -1.92655     11.41388        -0.011773      0.001145     -0.002468
      0.84391     -5.00668      8.31198        -0.010168     -0.001854      0.000353
      2.03154      0.24886      3.40113        -0.004773     -0.009059     -0.002759
      4.90026      1.87995      6.46639        -0.007770     -0.001308     -0.001997
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85927666 eV

  ML energy  without entropy=     -320.85927666  ML energy(sigma->0) =     -320.85927666

      MLFF:  cpu time      0.0109: real time      0.0128
     LOOP+:  cpu time      0.0109: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.04208118 E(eV): -.32085928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1640  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31943   -14.30077   -14.09663     0.51495    -0.79331    -0.66929
  in kB     -28.51469   -28.47753   -28.07102     1.02543    -1.57974    -1.33278
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.514     -28.477     -28.071       1.025      -1.580      -1.333
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08571      0.24247      6.50649        -0.002661     -0.007355      0.001591
      0.56854     -3.92807      4.81662         0.046053      0.016101      0.009695
      1.73971     -3.18831      4.78286         0.057588     -0.002872      0.024055
      1.55178     -2.04157      4.82278         0.015116      0.000174      0.004225
     -1.72393      3.44675      8.72094         0.016020     -0.001538      0.007198
      2.33833     -3.45851      5.66782         0.010768     -0.002098      0.007919
     -5.06532     -1.70913      9.73585        -0.007722     -0.010080     -0.001019
     -4.24504     -3.35381      7.82764        -0.001262     -0.001814     -0.005155
     -3.37517     -0.84443      7.87777        -0.006897     -0.000419      0.002869
     -1.79918      0.16186      9.78399        -0.004037      0.007372     -0.003207
     -1.78900      1.37016      2.46464        -0.005294      0.001405      0.001090
     -1.75563      1.14154      7.33872        -0.007592     -0.000885     -0.006120
     -0.91206      1.81473      4.89745         0.001423      0.001754     -0.001578
     -0.80606      3.51101      6.93614         0.007562     -0.002931      0.001398
     -0.76545     -1.32386      7.80049        -0.005818      0.001592      0.001976
     -0.54818     -1.02754     11.86806        -0.006527      0.002290     -0.003784
     -0.40404     -4.52926      4.77617         0.041912      0.053218     -0.002332
      0.67697     -3.50125      7.70432        -0.009126     -0.000226      0.004718
      0.82273      5.57656      6.65785        -0.005468      0.004656     -0.006865
      0.78188      1.15014      2.90928        -0.004058     -0.006291     -0.000002
      0.90095     -1.83372      9.81097        -0.001772      0.004756     -0.000489
      0.87507      1.44143      6.87946        -0.005794     -0.010221      0.003164
      1.46540     -4.94642      9.80507        -0.003147     -0.003859     -0.000767
      1.90697     -1.19575      7.46135        -0.003777     -0.005923     -0.002218
      1.76938     -0.38854      4.86296         0.005314     -0.004867      0.000043
     -2.12130      1.08283     12.20031        -0.004936      0.004148     -0.003459
      2.06023     -1.31369     12.15214        -0.007103     -0.002875      0.001913
     -1.76821      5.89975      7.25174        -0.003392     -0.006257      0.000155
      3.36416      1.17541      3.38439        -0.003786     -0.004228     -0.000445
      3.66743      0.89828      6.60875        -0.002718     -0.002891     -0.000762
      4.50738      3.40633      6.95074        -0.009117     -0.000399     -0.005860
     -4.64316     -1.81511      8.16673        -0.009591     -0.005954     -0.001550
     -1.90523     -0.23677      8.19473        -0.012172      0.003152     -0.003157
     -1.89765     -0.29263     11.35284        -0.009587      0.007594     -0.007415
     -0.69361      5.04444      6.39835        -0.005532     -0.006001     -0.003720
     -0.58576      1.93624      6.48984        -0.004237     -0.005863     -0.001970
     -0.55355      1.96753      3.31814        -0.003266     -0.002051     -0.004180
      0.71104     -1.93072      8.20383        -0.010954      0.000740      0.000934
      0.73939     -1.92654     11.41387        -0.011746      0.001139     -0.002459
      0.84386     -5.00669      8.31199        -0.010140     -0.001853      0.000321
      2.03152      0.24882      3.40112        -0.004757     -0.009033     -0.002780
      4.90022      1.87995      6.46638        -0.007770     -0.001309     -0.001972
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85944988 eV

  ML energy  without entropy=     -320.85944988  ML energy(sigma->0) =     -320.85944988

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.04384962 E(eV): -.32085945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1641  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31943   -14.30065   -14.09471     0.51621    -0.79260    -0.66962
  in kB     -28.51469   -28.47729   -28.06719     1.02794    -1.57833    -1.33343
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.514     -28.477     -28.067       1.028      -1.578      -1.333
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08570      0.24243      6.50650        -0.002664     -0.007332      0.001605
      0.56909     -3.92787      4.81674         0.045973      0.016028      0.009662
      1.74039     -3.18835      4.78314         0.057416     -0.002805      0.024000
      1.55250     -2.04156      4.82299         0.015053      0.000184      0.004206
     -1.72317      3.44668      8.72128         0.015987     -0.001520      0.007189
      2.33885     -3.45862      5.66820         0.010729     -0.002053      0.007910
     -5.06539     -1.70922      9.73584        -0.007706     -0.010062     -0.001017
     -4.24505     -3.35383      7.82759        -0.001240     -0.001810     -0.005135
     -3.37524     -0.84443      7.87780        -0.006879     -0.000414      0.002874
     -1.79922      0.16192      9.78396        -0.004002      0.007347     -0.003196
     -1.78904      1.37017      2.46465        -0.005271      0.001408      0.001072
     -1.75570      1.14153      7.33866        -0.007587     -0.000869     -0.006092
     -0.91205      1.81475      4.89744         0.001398      0.001754     -0.001572
     -0.80599      3.51099      6.93615         0.007554     -0.002918      0.001401
     -0.76551     -1.32385      7.80051        -0.005807      0.001596      0.001952
     -0.54824     -1.02752     11.86803        -0.006513      0.002275     -0.003759
     -0.40367     -4.52878      4.77615         0.041935      0.052936     -0.002344
      0.67689     -3.50125      7.70437        -0.009103     -0.000224      0.004700
      0.82269      5.57660      6.65779        -0.005469      0.004677     -0.006844
      0.78185      1.15009      2.90928        -0.004055     -0.006280      0.000001
      0.90093     -1.83368      9.81097        -0.001791      0.004746     -0.000489
      0.87502      1.44134      6.87949        -0.005797     -0.010203      0.003154
      1.46537     -4.94646      9.80506        -0.003186     -0.003866     -0.000765
      1.90693     -1.19580      7.46133        -0.003774     -0.005915     -0.002216
      1.76943     -0.38859      4.86296         0.005320     -0.004825      0.000041
     -2.12134      1.08286     12.20028        -0.004888      0.004148     -0.003445
      2.06016     -1.31372     12.15216        -0.007075     -0.002877      0.001898
     -1.76824      5.89969      7.25174        -0.003409     -0.006258      0.000153
      3.36413      1.17537      3.38439        -0.003769     -0.004228     -0.000521
      3.66741      0.89826      6.60874        -0.002719     -0.002880     -0.000700
      4.50730      3.40633      6.95069        -0.009091     -0.000397     -0.005839
     -4.64321     -1.81514      8.16672        -0.009559     -0.005946     -0.001542
     -1.90529     -0.23675      8.19472        -0.012139      0.003154     -0.003144
     -1.89770     -0.29259     11.35280        -0.009547      0.007586     -0.007387
     -0.69364      5.04440      6.39833        -0.005525     -0.005980     -0.003708
     -0.58578      1.93621      6.48983        -0.004251     -0.005839     -0.001959
     -0.55357      1.96752      3.31811        -0.003260     -0.002045     -0.004162
      0.71099     -1.93072      8.20384        -0.010946      0.000739      0.000926
      0.73934     -1.92654     11.41386        -0.011719      0.001133     -0.002449
      0.84381     -5.00670      8.31199        -0.010112     -0.001851      0.000289
      2.03149      0.24877      3.40110        -0.004741     -0.009008     -0.002800
      4.90018      1.87994      6.46637        -0.007770     -0.001309     -0.001947
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85962257 eV

  ML energy  without entropy=     -320.85962257  ML energy(sigma->0) =     -320.85962257

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.04561730 E(eV): -.32085962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1642  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31943   -14.30052   -14.09279     0.51747    -0.79190    -0.66994
  in kB     -28.51469   -28.47704   -28.06338     1.03045    -1.57694    -1.33408
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.514     -28.477     -28.063       1.031      -1.577      -1.334
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08568      0.24239      6.50651        -0.002668     -0.007308      0.001618
      0.56963     -3.92768      4.81685         0.045893      0.015955      0.009629
      1.74108     -3.18838      4.78343         0.057244     -0.002739      0.023945
      1.55323     -2.04156      4.82319         0.014990      0.000195      0.004187
     -1.72241      3.44660      8.72162         0.015955     -0.001503      0.007181
      2.33936     -3.45872      5.66857         0.010691     -0.002009      0.007901
     -5.06545     -1.70931      9.73583        -0.007691     -0.010044     -0.001014
     -4.24506     -3.35385      7.82755        -0.001218     -0.001807     -0.005115
     -3.37530     -0.84443      7.87782        -0.006862     -0.000409      0.002878
     -1.79925      0.16199      9.78393        -0.003968      0.007323     -0.003184
     -1.78909      1.37018      2.46466        -0.005247      0.001412      0.001055
     -1.75576      1.14152      7.33861        -0.007582     -0.000853     -0.006065
     -0.91203      1.81476      4.89743         0.001373      0.001755     -0.001566
     -0.80592      3.51096      6.93616         0.007546     -0.002905      0.001403
     -0.76556     -1.32383      7.80053        -0.005796      0.001599      0.001929
     -0.54830     -1.02750     11.86800        -0.006498      0.002260     -0.003735
     -0.40330     -4.52830      4.77613         0.041958      0.052654     -0.002357
      0.67681     -3.50126      7.70441        -0.009080     -0.000221      0.004682
      0.82264      5.57664      6.65773        -0.005469      0.004698     -0.006823
      0.78181      1.15003      2.90928        -0.004052     -0.006268      0.000003
      0.90092     -1.83363      9.81096        -0.001810      0.004736     -0.000489
      0.87497      1.44125      6.87952        -0.005801     -0.010186      0.003144
      1.46535     -4.94649      9.80505        -0.003224     -0.003873     -0.000763
      1.90690     -1.19585      7.46131        -0.003772     -0.005907     -0.002215
      1.76948     -0.38863      4.86296         0.005325     -0.004784      0.000040
     -2.12139      1.08290     12.20024        -0.004840      0.004149     -0.003430
      2.06010     -1.31375     12.15217        -0.007048     -0.002879      0.001883
     -1.76827      5.89964      7.25174        -0.003425     -0.006258      0.000151
      3.36409      1.17533      3.38438        -0.003752     -0.004228     -0.000596
      3.66738      0.89823      6.60873        -0.002721     -0.002868     -0.000639
      4.50721      3.40632      6.95063        -0.009065     -0.000394     -0.005818
     -4.64326     -1.81517      8.16671        -0.009526     -0.005937     -0.001535
     -1.90535     -0.23673      8.19470        -0.012106      0.003156     -0.003131
     -1.89775     -0.29255     11.35276        -0.009506      0.007578     -0.007360
     -0.69367      5.04437      6.39831        -0.005519     -0.005959     -0.003696
     -0.58580      1.93618      6.48982        -0.004264     -0.005816     -0.001948
     -0.55358      1.96751      3.31809        -0.003255     -0.002038     -0.004144
      0.71093     -1.93071      8.20384        -0.010937      0.000738      0.000919
      0.73928     -1.92653     11.41384        -0.011691      0.001128     -0.002440
      0.84376     -5.00671      8.31199        -0.010084     -0.001849      0.000257
      2.03147      0.24872      3.40109        -0.004725     -0.008982     -0.002820
      4.90014      1.87993      6.46636        -0.007770     -0.001309     -0.001923
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85979473 eV

  ML energy  without entropy=     -320.85979473  ML energy(sigma->0) =     -320.85979473

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.04738421 E(eV): -.32085979E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1643  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31942   -14.30039   -14.09088     0.51872    -0.79120    -0.67027
  in kB     -28.51468   -28.47677   -28.05958     1.03295    -1.57554    -1.33473
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.514     -28.477     -28.060       1.033      -1.576      -1.335
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08567      0.24235      6.50652        -0.002672     -0.007284      0.001632
      0.57018     -3.92749      4.81697         0.045813      0.015882      0.009596
      1.74177     -3.18842      4.78372         0.057074     -0.002673      0.023890
      1.55395     -2.04155      4.82339         0.014928      0.000205      0.004168
     -1.72164      3.44653      8.72197         0.015922     -0.001486      0.007172
      2.33988     -3.45883      5.66895         0.010653     -0.001966      0.007892
     -5.06552     -1.70940      9.73582        -0.007676     -0.010025     -0.001012
     -4.24507     -3.35386      7.82750        -0.001197     -0.001803     -0.005095
     -3.37536     -0.84444      7.87785        -0.006844     -0.000404      0.002883
     -1.79929      0.16206      9.78390        -0.003934      0.007299     -0.003173
     -1.78914      1.37019      2.46467        -0.005224      0.001416      0.001037
     -1.75583      1.14151      7.33855        -0.007576     -0.000837     -0.006037
     -0.91202      1.81478      4.89741         0.001348      0.001755     -0.001560
     -0.80585      3.51093      6.93617         0.007538     -0.002892      0.001405
     -0.76561     -1.32382      7.80055        -0.005785      0.001603      0.001906
     -0.54836     -1.02748     11.86796        -0.006484      0.002246     -0.003710
     -0.40293     -4.52782      4.77611         0.041980      0.052374     -0.002370
      0.67672     -3.50126      7.70445        -0.009057     -0.000219      0.004665
      0.82259      5.57668      6.65767        -0.005469      0.004718     -0.006802
      0.78177      1.14998      2.90928        -0.004048     -0.006256      0.000006
      0.90090     -1.83359      9.81096        -0.001829      0.004726     -0.000489
      0.87491      1.44116      6.87955        -0.005804     -0.010169      0.003134
      1.46532     -4.94652      9.80505        -0.003262     -0.003880     -0.000761
      1.90686     -1.19591      7.46129        -0.003769     -0.005900     -0.002213
      1.76953     -0.38867      4.86296         0.005329     -0.004743      0.000038
     -2.12143      1.08294     12.20021        -0.004793      0.004149     -0.003415
      2.06004     -1.31377     12.15219        -0.007021     -0.002880      0.001869
     -1.76830      5.89958      7.25174        -0.003442     -0.006258      0.000149
      3.36406      1.17530      3.38438        -0.003735     -0.004228     -0.000671
      3.66736      0.89821      6.60873        -0.002723     -0.002857     -0.000578
      4.50713      3.40632      6.95058        -0.009039     -0.000392     -0.005798
     -4.64330     -1.81520      8.16670        -0.009494     -0.005929     -0.001528
     -1.90541     -0.23672      8.19468        -0.012074      0.003157     -0.003118
     -1.89780     -0.29252     11.35272        -0.009466      0.007569     -0.007332
     -0.69370      5.04434      6.39829        -0.005513     -0.005938     -0.003684
     -0.58582      1.93615      6.48981        -0.004277     -0.005792     -0.001937
     -0.55360      1.96750      3.31807        -0.003249     -0.002031     -0.004126
      0.71087     -1.93071      8.20384        -0.010929      0.000736      0.000911
      0.73922     -1.92652     11.41383        -0.011664      0.001122     -0.002430
      0.84371     -5.00672      8.31199        -0.010056     -0.001847      0.000226
      2.03144      0.24868      3.40108        -0.004710     -0.008957     -0.002840
      4.90010      1.87993      6.46635        -0.007769     -0.001310     -0.001899
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.85996637 eV

  ML energy  without entropy=     -320.85996637  ML energy(sigma->0) =     -320.85996637

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.04915036 E(eV): -.32085997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1644  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31942   -14.30025   -14.08898     0.51998    -0.79050    -0.67060
  in kB     -28.51466   -28.47649   -28.05579     1.03545    -1.57415    -1.33538
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.514     -28.476     -28.056       1.036      -1.574      -1.335
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08566      0.24231      6.50653        -0.002676     -0.007261      0.001645
      0.57073     -3.92730      4.81708         0.045734      0.015809      0.009563
      1.74246     -3.18845      4.78400         0.056904     -0.002608      0.023835
      1.55467     -2.04154      4.82359         0.014866      0.000215      0.004149
     -1.72088      3.44645      8.72231         0.015889     -0.001469      0.007164
      2.34039     -3.45892      5.66933         0.010616     -0.001923      0.007883
     -5.06559     -1.70949      9.73581        -0.007660     -0.010006     -0.001010
     -4.24508     -3.35388      7.82745        -0.001176     -0.001800     -0.005075
     -3.37542     -0.84444      7.87787        -0.006826     -0.000398      0.002888
     -1.79933      0.16212      9.78387        -0.003899      0.007274     -0.003162
     -1.78919      1.37021      2.46468        -0.005201      0.001419      0.001020
     -1.75590      1.14150      7.33850        -0.007571     -0.000821     -0.006010
     -0.91201      1.81480      4.89740         0.001324      0.001756     -0.001554
     -0.80579      3.51091      6.93619         0.007530     -0.002879      0.001407
     -0.76566     -1.32381      7.80056        -0.005774      0.001606      0.001884
     -0.54842     -1.02746     11.86793        -0.006469      0.002231     -0.003685
     -0.40255     -4.52734      4.77608         0.042002      0.052094     -0.002383
      0.67664     -3.50126      7.70449        -0.009034     -0.000216      0.004647
      0.82254      5.57673      6.65761        -0.005469      0.004739     -0.006781
      0.78174      1.14992      2.90928        -0.004045     -0.006244      0.000008
      0.90088     -1.83355      9.81095        -0.001849      0.004716     -0.000489
      0.87486      1.44106      6.87957        -0.005807     -0.010152      0.003124
      1.46529     -4.94656      9.80504        -0.003300     -0.003887     -0.000758
      1.90683     -1.19596      7.46127        -0.003766     -0.005892     -0.002212
      1.76957     -0.38872      4.86296         0.005334     -0.004703      0.000036
     -2.12148      1.08297     12.20018        -0.004746      0.004150     -0.003401
      2.05997     -1.31380     12.15221        -0.006994     -0.002882      0.001854
     -1.76833      5.89953      7.25174        -0.003458     -0.006258      0.000147
      3.36403      1.17526      3.38437        -0.003718     -0.004229     -0.000744
      3.66733      0.89818      6.60872        -0.002725     -0.002846     -0.000518
      4.50705      3.40632      6.95053        -0.009013     -0.000390     -0.005777
     -4.64335     -1.81523      8.16670        -0.009462     -0.005920     -0.001521
     -1.90548     -0.23670      8.19467        -0.012041      0.003159     -0.003105
     -1.89785     -0.29248     11.35269        -0.009426      0.007560     -0.007304
     -0.69372      5.04431      6.39827        -0.005506     -0.005917     -0.003672
     -0.58585      1.93612      6.48980        -0.004290     -0.005769     -0.001926
     -0.55362      1.96748      3.31805        -0.003244     -0.002024     -0.004108
      0.71082     -1.93070      8.20385        -0.010920      0.000735      0.000904
      0.73916     -1.92652     11.41382        -0.011637      0.001116     -0.002421
      0.84366     -5.00673      8.31199        -0.010029     -0.001845      0.000195
      2.03142      0.24863      3.40106        -0.004694     -0.008931     -0.002860
      4.90006      1.87992      6.46634        -0.007768     -0.001310     -0.001875
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86013747 eV

  ML energy  without entropy=     -320.86013747  ML energy(sigma->0) =     -320.86013747

      MLFF:  cpu time      0.0113: real time      0.0125
     LOOP+:  cpu time      0.0113: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.05091575 E(eV): -.32086014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1645  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31940   -14.30010   -14.08709     0.52123    -0.78981    -0.67093
  in kB     -28.51464   -28.47620   -28.05202     1.03794    -1.57277    -1.33603
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.514     -28.476     -28.052       1.038      -1.573      -1.336
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08564      0.24227      6.50653        -0.002679     -0.007237      0.001658
      0.57128     -3.92711      4.81720         0.045654      0.015736      0.009530
      1.74314     -3.18848      4.78429         0.056734     -0.002544      0.023780
      1.55539     -2.04153      4.82379         0.014805      0.000225      0.004129
     -1.72011      3.44638      8.72266         0.015856     -0.001452      0.007155
      2.34090     -3.45902      5.66971         0.010578     -0.001880      0.007874
     -5.06566     -1.70958      9.73580        -0.007645     -0.009987     -0.001008
     -4.24509     -3.35389      7.82741        -0.001155     -0.001796     -0.005055
     -3.37548     -0.84445      7.87790        -0.006809     -0.000393      0.002892
     -1.79936      0.16219      9.78384        -0.003865      0.007250     -0.003150
     -1.78923      1.37022      2.46469        -0.005179      0.001423      0.001004
     -1.75597      1.14150      7.33844        -0.007565     -0.000805     -0.005983
     -0.91200      1.81481      4.89738         0.001299      0.001756     -0.001548
     -0.80572      3.51088      6.93620         0.007521     -0.002867      0.001409
     -0.76571     -1.32379      7.80058        -0.005763      0.001610      0.001861
     -0.54848     -1.02744     11.86789        -0.006455      0.002216     -0.003661
     -0.40217     -4.52687      4.77606         0.042022      0.051816     -0.002396
      0.67656     -3.50126      7.70453        -0.009011     -0.000214      0.004629
      0.82249      5.57677      6.65755        -0.005470      0.004759     -0.006760
      0.78170      1.14986      2.90928        -0.004042     -0.006232      0.000011
      0.90087     -1.83351      9.81095        -0.001868      0.004706     -0.000489
      0.87481      1.44097      6.87960        -0.005810     -0.010134      0.003115
      1.46526     -4.94659      9.80503        -0.003337     -0.003893     -0.000756
      1.90680     -1.19601      7.46125        -0.003764     -0.005883     -0.002210
      1.76962     -0.38876      4.86296         0.005338     -0.004663      0.000034
     -2.12152      1.08301     12.20015        -0.004699      0.004150     -0.003386
      2.05991     -1.31382     12.15222        -0.006967     -0.002883      0.001839
     -1.76836      5.89947      7.25174        -0.003475     -0.006258      0.000145
      3.36399      1.17522      3.38437        -0.003701     -0.004229     -0.000818
      3.66731      0.89815      6.60871        -0.002728     -0.002836     -0.000458
      4.50697      3.40631      6.95048        -0.008987     -0.000388     -0.005757
     -4.64340     -1.81526      8.16669        -0.009430     -0.005911     -0.001514
     -1.90554     -0.23669      8.19465        -0.012008      0.003161     -0.003091
     -1.89790     -0.29244     11.35265        -0.009385      0.007552     -0.007277
     -0.69375      5.04428      6.39825        -0.005500     -0.005895     -0.003660
     -0.58587      1.93609      6.48979        -0.004303     -0.005745     -0.001915
     -0.55363      1.96747      3.31803        -0.003239     -0.002017     -0.004090
      0.71076     -1.93070      8.20385        -0.010912      0.000733      0.000896
      0.73910     -1.92651     11.41381        -0.011610      0.001111     -0.002411
      0.84360     -5.00674      8.31199        -0.010001     -0.001843      0.000164
      2.03140      0.24859      3.40105        -0.004679     -0.008906     -0.002880
      4.90002      1.87991      6.46633        -0.007768     -0.001310     -0.001851
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86030806 eV

  ML energy  without entropy=     -320.86030806  ML energy(sigma->0) =     -320.86030806

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.05268039 E(eV): -.32086031E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1646  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31939   -14.29994   -14.08520     0.52248    -0.78912    -0.67125
  in kB     -28.51461   -28.47588   -28.04827     1.04043    -1.57139    -1.33669
  external pressure =      -28.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.35 kB
  Total+kin.   -28.514     -28.476     -28.048       1.040      -1.571      -1.337
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08563      0.24223      6.50654        -0.002683     -0.007214      0.001671
      0.57183     -3.92691      4.81732         0.045575      0.015664      0.009497
      1.74383     -3.18852      4.78458         0.056566     -0.002481      0.023725
      1.55611     -2.04152      4.82399         0.014743      0.000235      0.004110
     -1.71935      3.44631      8.72300         0.015824     -0.001435      0.007146
      2.34142     -3.45912      5.67009         0.010541     -0.001838      0.007864
     -5.06573     -1.70967      9.73579        -0.007630     -0.009968     -0.001005
     -4.24510     -3.35391      7.82736        -0.001134     -0.001792     -0.005035
     -3.37554     -0.84445      7.87793        -0.006791     -0.000388      0.002897
     -1.79940      0.16225      9.78382        -0.003831      0.007225     -0.003139
     -1.78928      1.37023      2.46470        -0.005156      0.001426      0.000987
     -1.75604      1.14149      7.33839        -0.007559     -0.000789     -0.005955
     -0.91198      1.81483      4.89737         0.001275      0.001757     -0.001542
     -0.80565      3.51086      6.93621         0.007513     -0.002854      0.001411
     -0.76577     -1.32378      7.80060        -0.005752      0.001613      0.001838
     -0.54853     -1.02742     11.86786        -0.006440      0.002201     -0.003636
     -0.40180     -4.52640      4.77604         0.042042      0.051539     -0.002409
      0.67648     -3.50126      7.70458        -0.008989     -0.000211      0.004611
      0.82244      5.57681      6.65748        -0.005470      0.004779     -0.006739
      0.78166      1.14981      2.90928        -0.004038     -0.006220      0.000013
      0.90085     -1.83346      9.81094        -0.001886      0.004695     -0.000489
      0.87476      1.44088      6.87963        -0.005813     -0.010117      0.003105
      1.46523     -4.94663      9.80503        -0.003374     -0.003900     -0.000754
      1.90676     -1.19607      7.46123        -0.003761     -0.005875     -0.002209
      1.76967     -0.38880      4.86296         0.005341     -0.004623      0.000032
     -2.12156      1.08305     12.20012        -0.004653      0.004151     -0.003372
      2.05985     -1.31385     12.15224        -0.006940     -0.002885      0.001825
     -1.76839      5.89941      7.25174        -0.003491     -0.006258      0.000143
      3.36396      1.17518      3.38436        -0.003685     -0.004229     -0.000890
      3.66728      0.89813      6.60871        -0.002731     -0.002825     -0.000399
      4.50689      3.40631      6.95042        -0.008961     -0.000386     -0.005736
     -4.64345     -1.81529      8.16668        -0.009398     -0.005902     -0.001507
     -1.90560     -0.23667      8.19464        -0.011975      0.003162     -0.003078
     -1.89795     -0.29240     11.35261        -0.009345      0.007543     -0.007249
     -0.69378      5.04425      6.39823        -0.005494     -0.005874     -0.003648
     -0.58589      1.93606      6.48978        -0.004316     -0.005721     -0.001905
     -0.55365      1.96746      3.31801        -0.003234     -0.002010     -0.004072
      0.71071     -1.93070      8.20386        -0.010903      0.000732      0.000889
      0.73904     -1.92651     11.41379        -0.011583      0.001105     -0.002402
      0.84355     -5.00675      8.31200        -0.009974     -0.001841      0.000134
      2.03137      0.24854      3.40103        -0.004665     -0.008880     -0.002899
      4.89998      1.87991      6.46632        -0.007767     -0.001310     -0.001827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86047812 eV

  ML energy  without entropy=     -320.86047812  ML energy(sigma->0) =     -320.86047812

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.05444429 E(eV): -.32086048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1647  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31937   -14.29978   -14.08333     0.52373    -0.78842    -0.67158
  in kB     -28.51457   -28.47556   -28.04453     1.04291    -1.57001    -1.33734
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.514     -28.475     -28.044       1.043      -1.570      -1.337
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08561      0.24219      6.50655        -0.002686     -0.007190      0.001683
      0.57238     -3.92672      4.81743         0.045496      0.015591      0.009464
      1.74451     -3.18855      4.78486         0.056398     -0.002419      0.023669
      1.55683     -2.04151      4.82419         0.014682      0.000244      0.004091
     -1.71858      3.44624      8.72334         0.015791     -0.001418      0.007137
      2.34193     -3.45921      5.67047         0.010504     -0.001797      0.007855
     -5.06580     -1.70977      9.73578        -0.007615     -0.009949     -0.001003
     -4.24511     -3.35393      7.82732        -0.001114     -0.001788     -0.005015
     -3.37561     -0.84445      7.87795        -0.006774     -0.000382      0.002901
     -1.79943      0.16232      9.78379        -0.003798      0.007201     -0.003128
     -1.78933      1.37024      2.46471        -0.005134      0.001430      0.000971
     -1.75610      1.14148      7.33833        -0.007553     -0.000773     -0.005928
     -0.91197      1.81484      4.89736         0.001252      0.001757     -0.001536
     -0.80558      3.51083      6.93622         0.007504     -0.002841      0.001412
     -0.76582     -1.32376      7.80062        -0.005741      0.001616      0.001816
     -0.54859     -1.02740     11.86783        -0.006426      0.002186     -0.003612
     -0.40142     -4.52592      4.77602         0.042061      0.051262     -0.002422
      0.67640     -3.50127      7.70462        -0.008966     -0.000209      0.004593
      0.82239      5.57685      6.65742        -0.005470      0.004799     -0.006718
      0.78163      1.14975      2.90928        -0.004035     -0.006208      0.000016
      0.90084     -1.83342      9.81094        -0.001905      0.004685     -0.000489
      0.87471      1.44079      6.87966        -0.005816     -0.010099      0.003095
      1.46520     -4.94666      9.80502        -0.003410     -0.003906     -0.000751
      1.90673     -1.19612      7.46121        -0.003759     -0.005867     -0.002207
      1.76972     -0.38885      4.86296         0.005345     -0.004583      0.000030
     -2.12161      1.08309     12.20009        -0.004606      0.004151     -0.003357
      2.05978     -1.31387     12.15226        -0.006913     -0.002886      0.001810
     -1.76842      5.89936      7.25175        -0.003507     -0.006258      0.000141
      3.36393      1.17514      3.38436        -0.003668     -0.004229     -0.000962
      3.66726      0.89810      6.60870        -0.002734     -0.002814     -0.000340
      4.50681      3.40631      6.95037        -0.008936     -0.000384     -0.005716
     -4.64350     -1.81532      8.16667        -0.009366     -0.005893     -0.001500
     -1.90566     -0.23665      8.19462        -0.011943      0.003164     -0.003065
     -1.89800     -0.29236     11.35257        -0.009305      0.007534     -0.007221
     -0.69381      5.04422      6.39822        -0.005487     -0.005853     -0.003636
     -0.58591      1.93603      6.48977        -0.004328     -0.005698     -0.001894
     -0.55367      1.96745      3.31799        -0.003228     -0.002003     -0.004054
      0.71065     -1.93069      8.20386        -0.010894      0.000730      0.000881
      0.73898     -1.92650     11.41378        -0.011555      0.001099     -0.002393
      0.84350     -5.00676      8.31200        -0.009946     -0.001839      0.000103
      2.03135      0.24849      3.40102        -0.004650     -0.008855     -0.002919
      4.89994      1.87990      6.46631        -0.007766     -0.001310     -0.001804
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86064767 eV

  ML energy  without entropy=     -320.86064767  ML energy(sigma->0) =     -320.86064767

      MLFF:  cpu time      0.0104: real time      0.0138
     LOOP+:  cpu time      0.0104: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.05620743 E(eV): -.32086065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1648  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31935   -14.29961   -14.08146     0.52497    -0.78774    -0.67191
  in kB     -28.51453   -28.47521   -28.04081     1.04539    -1.56864    -1.33799
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.514     -28.475     -28.041       1.045      -1.569      -1.338
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08560      0.24215      6.50656        -0.002690     -0.007167      0.001696
      0.57293     -3.92653      4.81755         0.045416      0.015518      0.009430
      1.74520     -3.18858      4.78515         0.056231     -0.002357      0.023613
      1.55754     -2.04150      4.82439         0.014622      0.000254      0.004072
     -1.71781      3.44617      8.72369         0.015759     -0.001401      0.007128
      2.34244     -3.45931      5.67085         0.010467     -0.001755      0.007845
     -5.06587     -1.70986      9.73577        -0.007599     -0.009930     -0.001001
     -4.24513     -3.35394      7.82727        -0.001094     -0.001784     -0.004995
     -3.37567     -0.84446      7.87798        -0.006756     -0.000377      0.002906
     -1.79947      0.16239      9.78376        -0.003764      0.007177     -0.003116
     -1.78937      1.37026      2.46472        -0.005111      0.001433      0.000954
     -1.75617      1.14147      7.33828        -0.007547     -0.000758     -0.005900
     -0.91196      1.81486      4.89734         0.001228      0.001757     -0.001530
     -0.80551      3.51080      6.93624         0.007496     -0.002828      0.001414
     -0.76587     -1.32375      7.80063        -0.005730      0.001619      0.001793
     -0.54865     -1.02738     11.86779        -0.006411      0.002172     -0.003587
     -0.40104     -4.52545      4.77600         0.042080      0.050987     -0.002436
      0.67632     -3.50127      7.70466        -0.008943     -0.000207      0.004575
      0.82234      5.57690      6.65736        -0.005470      0.004819     -0.006697
      0.78159      1.14969      2.90928        -0.004031     -0.006195      0.000018
      0.90082     -1.83338      9.81093        -0.001924      0.004675     -0.000489
      0.87465      1.44070      6.87969        -0.005819     -0.010081      0.003086
      1.46517     -4.94670      9.80501        -0.003446     -0.003912     -0.000749
      1.90669     -1.19617      7.46119        -0.003756     -0.005859     -0.002205
      1.76977     -0.38889      4.86296         0.005348     -0.004544      0.000028
     -2.12165      1.08312     12.20006        -0.004560      0.004151     -0.003342
      2.05972     -1.31390     12.15227        -0.006886     -0.002888      0.001796
     -1.76845      5.89930      7.25175        -0.003523     -0.006257      0.000139
      3.36389      1.17511      3.38435        -0.003652     -0.004229     -0.001033
      3.66724      0.89808      6.60870        -0.002736     -0.002803     -0.000282
      4.50673      3.40630      6.95032        -0.008910     -0.000382     -0.005695
     -4.64355     -1.81535      8.16667        -0.009335     -0.005884     -0.001493
     -1.90572     -0.23664      8.19460        -0.011910      0.003165     -0.003052
     -1.89804     -0.29232     11.35253        -0.009266      0.007525     -0.007193
     -0.69384      5.04419      6.39820        -0.005481     -0.005831     -0.003625
     -0.58593      1.93600      6.48976        -0.004340     -0.005674     -0.001883
     -0.55368      1.96744      3.31797        -0.003223     -0.001996     -0.004036
      0.71059     -1.93069      8.20387        -0.010885      0.000728      0.000874
      0.73892     -1.92650     11.41377        -0.011528      0.001094     -0.002384
      0.84345     -5.00677      8.31200        -0.009919     -0.001838      0.000073
      2.03132      0.24845      3.40100        -0.004635     -0.008829     -0.002938
      4.89990      1.87989      6.46630        -0.007765     -0.001310     -0.001780
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86081669 eV

  ML energy  without entropy=     -320.86081669  ML energy(sigma->0) =     -320.86081669

      MLFF:  cpu time      0.0111: real time      0.0117
     LOOP+:  cpu time      0.0111: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.05796984 E(eV): -.32086082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1649  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31933   -14.29943   -14.07959     0.52621    -0.78705    -0.67224
  in kB     -28.51449   -28.47486   -28.03710     1.04786    -1.56727    -1.33864
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.514     -28.475     -28.037       1.048      -1.567      -1.339
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08558      0.24212      6.50657        -0.002693     -0.007144      0.001708
      0.57348     -3.92634      4.81766         0.045337      0.015445      0.009397
      1.74588     -3.18861      4.78544         0.056064     -0.002296      0.023558
      1.55826     -2.04149      4.82459         0.014561      0.000263      0.004053
     -1.71705      3.44610      8.72404         0.015727     -0.001385      0.007119
      2.34295     -3.45940      5.67123         0.010430     -0.001715      0.007835
     -5.06594     -1.70995      9.73577        -0.007584     -0.009911     -0.000998
     -4.24514     -3.35396      7.82722        -0.001074     -0.001780     -0.004975
     -3.37573     -0.84446      7.87801        -0.006739     -0.000371      0.002910
     -1.79950      0.16245      9.78373        -0.003730      0.007153     -0.003104
     -1.78942      1.37027      2.46473        -0.005089      0.001437      0.000938
     -1.75624      1.14147      7.33823        -0.007541     -0.000742     -0.005873
     -0.91195      1.81488      4.89733         0.001205      0.001758     -0.001524
     -0.80545      3.51078      6.93625         0.007487     -0.002815      0.001416
     -0.76592     -1.32373      7.80065        -0.005719      0.001623      0.001771
     -0.54871     -1.02736     11.86776        -0.006397      0.002157     -0.003563
     -0.40066     -4.52498      4.77598         0.042098      0.050713     -0.002449
      0.67623     -3.50127      7.70470        -0.008921     -0.000204      0.004557
      0.82229      5.57694      6.65730        -0.005470      0.004839     -0.006676
      0.78155      1.14964      2.90928        -0.004028     -0.006182      0.000020
      0.90080     -1.83334      9.81093        -0.001942      0.004665     -0.000489
      0.87460      1.44061      6.87972        -0.005822     -0.010063      0.003076
      1.46514     -4.94673      9.80501        -0.003482     -0.003918     -0.000747
      1.90666     -1.19623      7.46117        -0.003753     -0.005850     -0.002204
      1.76981     -0.38893      4.86296         0.005351     -0.004505      0.000026
     -2.12169      1.08316     12.20003        -0.004515      0.004151     -0.003328
      2.05966     -1.31393     12.15229        -0.006859     -0.002889      0.001781
     -1.76848      5.89924      7.25175        -0.003539     -0.006256      0.000137
      3.36386      1.17507      3.38434        -0.003636     -0.004228     -0.001103
      3.66721      0.89805      6.60869        -0.002739     -0.002792     -0.000225
      4.50664      3.40630      6.95027        -0.008884     -0.000380     -0.005675
     -4.64360     -1.81538      8.16666        -0.009303     -0.005874     -0.001486
     -1.90579     -0.23662      8.19459        -0.011877      0.003167     -0.003038
     -1.89809     -0.29228     11.35250        -0.009226      0.007516     -0.007165
     -0.69386      5.04416      6.39818        -0.005475     -0.005810     -0.003613
     -0.58596      1.93597      6.48975        -0.004352     -0.005651     -0.001872
     -0.55370      1.96743      3.31794        -0.003218     -0.001988     -0.004018
      0.71054     -1.93069      8.20387        -0.010876      0.000727      0.000866
      0.73886     -1.92649     11.41376        -0.011501      0.001088     -0.002375
      0.84340     -5.00678      8.31200        -0.009892     -0.001836      0.000044
      2.03130      0.24840      3.40099        -0.004621     -0.008804     -0.002957
      4.89986      1.87989      6.46629        -0.007765     -0.001310     -0.001757
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86098521 eV

  ML energy  without entropy=     -320.86098521  ML energy(sigma->0) =     -320.86098521

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.05973150 E(eV): -.32086099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1650  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31930   -14.29924   -14.07774     0.52745    -0.78636    -0.67256
  in kB     -28.51443   -28.47449   -28.03340     1.05033    -1.56591    -1.33929
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.514     -28.474     -28.033       1.050      -1.566      -1.339
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08557      0.24208      6.50658        -0.002697     -0.007121      0.001720
      0.57403     -3.92615      4.81778         0.045258      0.015373      0.009364
      1.74657     -3.18864      4.78572         0.055898     -0.002236      0.023502
      1.55897     -2.04148      4.82479         0.014501      0.000272      0.004034
     -1.71628      3.44603      8.72438         0.015695     -0.001368      0.007110
      2.34346     -3.45949      5.67161         0.010394     -0.001674      0.007825
     -5.06601     -1.71004      9.73576        -0.007569     -0.009891     -0.000996
     -4.24515     -3.35398      7.82718        -0.001054     -0.001776     -0.004956
     -3.37579     -0.84446      7.87803        -0.006721     -0.000365      0.002915
     -1.79954      0.16252      9.78370        -0.003696      0.007128     -0.003093
     -1.78947      1.37028      2.46474        -0.005068      0.001440      0.000923
     -1.75631      1.14146      7.33817        -0.007534     -0.000726     -0.005846
     -0.91194      1.81489      4.89731         0.001182      0.001758     -0.001518
     -0.80538      3.51075      6.93626         0.007478     -0.002802      0.001417
     -0.76597     -1.32372      7.80067        -0.005708      0.001626      0.001749
     -0.54877     -1.02734     11.86773        -0.006382      0.002142     -0.003539
     -0.40028     -4.52452      4.77596         0.042115      0.050439     -0.002462
      0.67615     -3.50127      7.70474        -0.008898     -0.000202      0.004540
      0.82224      5.57698      6.65724        -0.005470      0.004858     -0.006655
      0.78152      1.14958      2.90928        -0.004024     -0.006169      0.000022
      0.90078     -1.83329      9.81093        -0.001961      0.004654     -0.000489
      0.87455      1.44051      6.87974        -0.005824     -0.010045      0.003067
      1.46511     -4.94677      9.80500        -0.003517     -0.003924     -0.000744
      1.90663     -1.19628      7.46115        -0.003751     -0.005842     -0.002202
      1.76986     -0.38897      4.86296         0.005354     -0.004467      0.000023
     -2.12173      1.08320     12.20000        -0.004469      0.004151     -0.003313
      2.05959     -1.31395     12.15231        -0.006832     -0.002890      0.001767
     -1.76851      5.89919      7.25175        -0.003555     -0.006256      0.000134
      3.36382      1.17503      3.38434        -0.003619     -0.004228     -0.001173
      3.66719      0.89803      6.60869        -0.002742     -0.002781     -0.000168
      4.50656      3.40630      6.95022        -0.008858     -0.000378     -0.005654
     -4.64365     -1.81541      8.16665        -0.009271     -0.005864     -0.001479
     -1.90585     -0.23661      8.19457        -0.011844      0.003168     -0.003025
     -1.89814     -0.29224     11.35246        -0.009186      0.007507     -0.007137
     -0.69389      5.04413      6.39816        -0.005469     -0.005788     -0.003601
     -0.58598      1.93594      6.48974        -0.004364     -0.005627     -0.001861
     -0.55372      1.96742      3.31792        -0.003213     -0.001981     -0.004000
      0.71048     -1.93068      8.20388        -0.010867      0.000725      0.000859
      0.73880     -1.92648     11.41374        -0.011474      0.001083     -0.002365
      0.84335     -5.00679      8.31200        -0.009865     -0.001834      0.000014
      2.03128      0.24836      3.40097        -0.004607     -0.008778     -0.002976
      4.89982      1.87988      6.46628        -0.007764     -0.001310     -0.001733
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86115321 eV

  ML energy  without entropy=     -320.86115321  ML energy(sigma->0) =     -320.86115321

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.06149242 E(eV): -.32086115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1651  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31927   -14.29905   -14.07589     0.52869    -0.78568    -0.67289
  in kB     -28.51438   -28.47410   -28.02973     1.05279    -1.56455    -1.33994
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.514     -28.474     -28.030       1.053      -1.565      -1.340
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08556      0.24204      6.50659        -0.002700     -0.007098      0.001731
      0.57459     -3.92597      4.81789         0.045179      0.015300      0.009330
      1.74725     -3.18867      4.78601         0.055733     -0.002176      0.023446
      1.55969     -2.04147      4.82499         0.014442      0.000281      0.004015
     -1.71552      3.44596      8.72473         0.015663     -0.001352      0.007101
      2.34397     -3.45957      5.67199         0.010357     -0.001634      0.007815
     -5.06608     -1.71013      9.73575        -0.007553     -0.009872     -0.000993
     -4.24516     -3.35399      7.82713        -0.001034     -0.001772     -0.004936
     -3.37585     -0.84447      7.87806        -0.006704     -0.000360      0.002920
     -1.79957      0.16258      9.78367        -0.003663      0.007104     -0.003081
     -1.78951      1.37030      2.46475        -0.005046      0.001443      0.000907
     -1.75638      1.14145      7.33812        -0.007528     -0.000711     -0.005818
     -0.91193      1.81491      4.89730         0.001159      0.001758     -0.001512
     -0.80531      3.51073      6.93628         0.007470     -0.002789      0.001419
     -0.76603     -1.32370      7.80068        -0.005697      0.001629      0.001727
     -0.54883     -1.02732     11.86770        -0.006368      0.002128     -0.003514
     -0.39989     -4.52405      4.77593         0.042131      0.050167     -0.002476
      0.67607     -3.50127      7.70479        -0.008875     -0.000200      0.004522
      0.82219      5.57703      6.65718        -0.005470      0.004877     -0.006634
      0.78148      1.14952      2.90928        -0.004021     -0.006157      0.000024
      0.90077     -1.83325      9.81092        -0.001979      0.004644     -0.000489
      0.87450      1.44042      6.87977        -0.005827     -0.010027      0.003057
      1.46508     -4.94681      9.80499        -0.003552     -0.003930     -0.000742
      1.90659     -1.19633      7.46113        -0.003748     -0.005833     -0.002200
      1.76991     -0.38901      4.86297         0.005356     -0.004428      0.000021
     -2.12178      1.08324     12.19997        -0.004424      0.004151     -0.003298
      2.05953     -1.31398     12.15232        -0.006806     -0.002891      0.001752
     -1.76855      5.89913      7.25175        -0.003571     -0.006255      0.000132
      3.36379      1.17499      3.38433        -0.003603     -0.004228     -0.001242
      3.66716      0.89800      6.60869        -0.002744     -0.002770     -0.000112
      4.50648      3.40629      6.95016        -0.008832     -0.000376     -0.005634
     -4.64369     -1.81544      8.16664        -0.009240     -0.005854     -0.001472
     -1.90591     -0.23659      8.19456        -0.011812      0.003170     -0.003011
     -1.89819     -0.29221     11.35242        -0.009147      0.007498     -0.007109
     -0.69392      5.04410      6.39814        -0.005463     -0.005766     -0.003589
     -0.58600      1.93591      6.48973        -0.004376     -0.005604     -0.001851
     -0.55373      1.96741      3.31790        -0.003208     -0.001973     -0.003983
      0.71042     -1.93068      8.20388        -0.010858      0.000723      0.000851
      0.73874     -1.92648     11.41373        -0.011447      0.001077     -0.002356
      0.84329     -5.00680      8.31200        -0.009838     -0.001832     -0.000015
      2.03125      0.24831      3.40096        -0.004593     -0.008753     -0.002994
      4.89978      1.87987      6.46627        -0.007764     -0.001311     -0.001710
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86132070 eV

  ML energy  without entropy=     -320.86132070  ML energy(sigma->0) =     -320.86132070

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.06325262 E(eV): -.32086132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1652  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31924   -14.29884   -14.07405     0.52992    -0.78500    -0.67322
  in kB     -28.51431   -28.47370   -28.02606     1.05525    -1.56319    -1.34060
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.514     -28.474     -28.026       1.055      -1.563      -1.341
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08554      0.24200      6.50660        -0.002704     -0.007075      0.001743
      0.57514     -3.92578      4.81800         0.045101      0.015228      0.009296
      1.74793     -3.18870      4.78630         0.055568     -0.002118      0.023390
      1.56040     -2.04145      4.82519         0.014382      0.000290      0.003997
     -1.71475      3.44589      8.72508         0.015631     -0.001336      0.007092
      2.34448     -3.45966      5.67237         0.010321     -0.001594      0.007805
     -5.06615     -1.71022      9.73574        -0.007538     -0.009852     -0.000991
     -4.24517     -3.35401      7.82709        -0.001015     -0.001768     -0.004916
     -3.37591     -0.84447      7.87808        -0.006686     -0.000354      0.002924
     -1.79961      0.16265      9.78364        -0.003629      0.007080     -0.003070
     -1.78956      1.37031      2.46476        -0.005024      0.001447      0.000891
     -1.75645      1.14145      7.33806        -0.007521     -0.000695     -0.005791
     -0.91191      1.81492      4.89729         0.001136      0.001759     -0.001506
     -0.80524      3.51070      6.93629         0.007461     -0.002776      0.001420
     -0.76608     -1.32369      7.80070        -0.005686      0.001632      0.001705
     -0.54888     -1.02730     11.86766        -0.006354      0.002113     -0.003490
     -0.39951     -4.52358      4.77591         0.042147      0.049896     -0.002489
      0.67599     -3.50128      7.70483        -0.008853     -0.000198      0.004504
      0.82214      5.57707      6.65712        -0.005470      0.004896     -0.006613
      0.78144      1.14947      2.90928        -0.004017     -0.006143      0.000026
      0.90075     -1.83321      9.81092        -0.001997      0.004634     -0.000489
      0.87444      1.44033      6.87980        -0.005829     -0.010009      0.003048
      1.46505     -4.94684      9.80499        -0.003587     -0.003936     -0.000739
      1.90656     -1.19639      7.46111        -0.003746     -0.005825     -0.002198
      1.76996     -0.38906      4.86297         0.005359     -0.004390      0.000019
     -2.12182      1.08327     12.19994        -0.004379      0.004151     -0.003284
      2.05947     -1.31401     12.15234        -0.006779     -0.002892      0.001738
     -1.76858      5.89907      7.25175        -0.003586     -0.006254      0.000130
      3.36376      1.17495      3.38432        -0.003587     -0.004228     -0.001311
      3.66714      0.89797      6.60868        -0.002747     -0.002759     -0.000056
      4.50640      3.40629      6.95011        -0.008807     -0.000374     -0.005613
     -4.64374     -1.81547      8.16663        -0.009209     -0.005844     -0.001464
     -1.90597     -0.23657      8.19454        -0.011779      0.003171     -0.002998
     -1.89824     -0.29217     11.35238        -0.009108      0.007488     -0.007081
     -0.69395      5.04407      6.39812        -0.005457     -0.005744     -0.003577
     -0.58602      1.93588      6.48972        -0.004387     -0.005580     -0.001840
     -0.55375      1.96740      3.31788        -0.003203     -0.001965     -0.003965
      0.71037     -1.93067      8.20389        -0.010848      0.000722      0.000844
      0.73868     -1.92647     11.41372        -0.011420      0.001071     -0.002347
      0.84324     -5.00681      8.31200        -0.009811     -0.001830     -0.000044
      2.03123      0.24826      3.40094        -0.004579     -0.008727     -0.003012
      4.89974      1.87987      6.46627        -0.007763     -0.001311     -0.001687
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86148768 eV

  ML energy  without entropy=     -320.86148768  ML energy(sigma->0) =     -320.86148768

      MLFF:  cpu time      0.0098: real time      0.0214
     LOOP+:  cpu time      0.0098: real time      0.0214

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.06501208 E(eV): -.32086149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1653  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31921   -14.29864   -14.07222     0.53115    -0.78432    -0.67354
  in kB     -28.51424   -28.47328   -28.02242     1.05770    -1.56184    -1.34125
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.514     -28.473     -28.022       1.058      -1.562      -1.341
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08553      0.24196      6.50661        -0.002708     -0.007052      0.001754
      0.57569     -3.92559      4.81812         0.045022      0.015155      0.009262
      1.74862     -3.18873      4.78658         0.055404     -0.002060      0.023335
      1.56111     -2.04144      4.82539         0.014323      0.000299      0.003978
     -1.71398      3.44582      8.72542         0.015599     -0.001320      0.007082
      2.34499     -3.45974      5.67275         0.010285     -0.001555      0.007795
     -5.06622     -1.71031      9.73573        -0.007522     -0.009832     -0.000989
     -4.24518     -3.35402      7.82704        -0.000996     -0.001764     -0.004897
     -3.37598     -0.84447      7.87811        -0.006669     -0.000348      0.002929
     -1.79964      0.16271      9.78362        -0.003596      0.007056     -0.003058
     -1.78961      1.37032      2.46477        -0.005003      0.001450      0.000876
     -1.75652      1.14144      7.33801        -0.007515     -0.000679     -0.005764
     -0.91190      1.81494      4.89727         0.001113      0.001759     -0.001500
     -0.80517      3.51068      6.93630         0.007452     -0.002763      0.001422
     -0.76613     -1.32367      7.80071        -0.005675      0.001635      0.001683
     -0.54894     -1.02728     11.86763        -0.006339      0.002098     -0.003466
     -0.39912     -4.52312      4.77589         0.042162      0.049626     -0.002503
      0.67591     -3.50128      7.70487        -0.008830     -0.000196      0.004487
      0.82209      5.57711      6.65706        -0.005469      0.004915     -0.006592
      0.78141      1.14941      2.90928        -0.004013     -0.006130      0.000028
      0.90073     -1.83317      9.81091        -0.002016      0.004623     -0.000489
      0.87439      1.44024      6.87983        -0.005831     -0.009991      0.003039
      1.46502     -4.94688      9.80498        -0.003622     -0.003941     -0.000737
      1.90652     -1.19644      7.46109        -0.003743     -0.005816     -0.002196
      1.77001     -0.38910      4.86297         0.005361     -0.004353      0.000017
     -2.12186      1.08331     12.19991        -0.004334      0.004151     -0.003269
      2.05941     -1.31403     12.15236        -0.006753     -0.002892      0.001724
     -1.76861      5.89902      7.25175        -0.003602     -0.006253      0.000128
      3.36372      1.17491      3.38431        -0.003571     -0.004228     -0.001379
      3.66711      0.89795      6.60868        -0.002749     -0.002748     -0.000001
      4.50632      3.40629      6.95006        -0.008781     -0.000372     -0.005593
     -4.64379     -1.81550      8.16663        -0.009178     -0.005833     -0.001457
     -1.90603     -0.23656      8.19453        -0.011746      0.003173     -0.002985
     -1.89828     -0.29213     11.35235        -0.009068      0.007479     -0.007053
     -0.69398      5.04404      6.39810        -0.005451     -0.005722     -0.003565
     -0.58605      1.93585      6.48971        -0.004399     -0.005556     -0.001829
     -0.55377      1.96739      3.31786        -0.003198     -0.001958     -0.003947
      0.71031     -1.93067      8.20389        -0.010839      0.000720      0.000836
      0.73862     -1.92647     11.41371        -0.011393      0.001066     -0.002338
      0.84319     -5.00682      8.31200        -0.009784     -0.001828     -0.000072
      2.03120      0.24822      3.40093        -0.004566     -0.008702     -0.003031
      4.89970      1.87986      6.46626        -0.007762     -0.001311     -0.001664
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86165416 eV

  ML energy  without entropy=     -320.86165416  ML energy(sigma->0) =     -320.86165416

      MLFF:  cpu time      0.0101: real time      0.0197
     LOOP+:  cpu time      0.0101: real time      0.0197

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.06677081 E(eV): -.32086165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1654  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31917   -14.29842   -14.07040     0.53238    -0.78364    -0.67387
  in kB     -28.51417   -28.47285   -28.01879     1.06015    -1.56049    -1.34190
  external pressure =      -28.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.34 kB
  Total+kin.   -28.514     -28.473     -28.019       1.060      -1.560      -1.342
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08551      0.24192      6.50661        -0.002712     -0.007030      0.001765
      0.57624     -3.92540      4.81823         0.044943      0.015082      0.009229
      1.74930     -3.18875      4.78687         0.055241     -0.002002      0.023278
      1.56182     -2.04143      4.82558         0.014264      0.000307      0.003959
     -1.71321      3.44576      8.72577         0.015567     -0.001304      0.007073
      2.34550     -3.45982      5.67314         0.010249     -0.001516      0.007785
     -5.06629     -1.71040      9.73572        -0.007507     -0.009812     -0.000986
     -4.24519     -3.35404      7.82700        -0.000977     -0.001759     -0.004877
     -3.37604     -0.84448      7.87814        -0.006651     -0.000342      0.002933
     -1.79968      0.16278      9.78359        -0.003563      0.007032     -0.003046
     -1.78965      1.37034      2.46477        -0.004982      0.001453      0.000861
     -1.75659      1.14143      7.33796        -0.007508     -0.000664     -0.005737
     -0.91189      1.81496      4.89726         0.001091      0.001759     -0.001494
     -0.80510      3.51065      6.93631         0.007443     -0.002750      0.001423
     -0.76618     -1.32366      7.80073        -0.005664      0.001638      0.001661
     -0.54900     -1.02726     11.86760        -0.006325      0.002084     -0.003442
     -0.39874     -4.52266      4.77587         0.042177      0.049357     -0.002517
      0.67583     -3.50128      7.70491        -0.008808     -0.000194      0.004469
      0.82204      5.57716      6.65699        -0.005469      0.004934     -0.006571
      0.78137      1.14935      2.90928        -0.004010     -0.006117      0.000030
      0.90071     -1.83312      9.81091        -0.002034      0.004613     -0.000489
      0.87434      1.44015      6.87986        -0.005833     -0.009973      0.003030
      1.46499     -4.94691      9.80497        -0.003656     -0.003946     -0.000734
      1.90649     -1.19649      7.46107        -0.003740     -0.005807     -0.002194
      1.77006     -0.38914      4.86297         0.005362     -0.004315      0.000014
     -2.12190      1.08335     12.19988        -0.004290      0.004150     -0.003255
      2.05934     -1.31406     12.15237        -0.006727     -0.002893      0.001709
     -1.76864      5.89896      7.25175        -0.003617     -0.006251      0.000126
      3.36369      1.17487      3.38430        -0.003555     -0.004228     -0.001446
      3.66709      0.89792      6.60868        -0.002752     -0.002737      0.000054
      4.50624      3.40628      6.95001        -0.008755     -0.000370     -0.005572
     -4.64384     -1.81553      8.16662        -0.009146     -0.005823     -0.001450
     -1.90610     -0.23654      8.19451        -0.011713      0.003174     -0.002971
     -1.89833     -0.29209     11.35231        -0.009029      0.007470     -0.007025
     -0.69401      5.04401      6.39808        -0.005445     -0.005700     -0.003553
     -0.58607      1.93582      6.48970        -0.004410     -0.005533     -0.001819
     -0.55378      1.96738      3.31784        -0.003193     -0.001950     -0.003930
      0.71025     -1.93067      8.20390        -0.010829      0.000718      0.000828
      0.73856     -1.92646     11.41369        -0.011366      0.001060     -0.002329
      0.84314     -5.00683      8.31200        -0.009758     -0.001826     -0.000100
      2.03118      0.24817      3.40091        -0.004553     -0.008677     -0.003048
      4.89966      1.87985      6.46625        -0.007762     -0.001312     -0.001641
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86182013 eV

  ML energy  without entropy=     -320.86182013  ML energy(sigma->0) =     -320.86182013

      MLFF:  cpu time      0.0115: real time      0.0122
     LOOP+:  cpu time      0.0115: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.06852882 E(eV): -.32086182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1655  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31913   -14.29820   -14.06858     0.53361    -0.78296    -0.67420
  in kB     -28.51409   -28.47241   -28.01517     1.06259    -1.55914    -1.34255
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.514     -28.472     -28.015       1.063      -1.559      -1.342
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08550      0.24188      6.50662        -0.002716     -0.007007      0.001776
      0.57680     -3.92521      4.81835         0.044865      0.015010      0.009194
      1.74998     -3.18878      4.78716         0.055078     -0.001946      0.023222
      1.56252     -2.04141      4.82578         0.014205      0.000316      0.003941
     -1.71245      3.44569      8.72612         0.015535     -0.001288      0.007064
      2.34600     -3.45990      5.67352         0.010214     -0.001478      0.007774
     -5.06635     -1.71049      9.73571        -0.007492     -0.009792     -0.000984
     -4.24519     -3.35406      7.82695        -0.000958     -0.001755     -0.004857
     -3.37610     -0.84448      7.87816        -0.006634     -0.000336      0.002938
     -1.79971      0.16284      9.78356        -0.003529      0.007008     -0.003035
     -1.78970      1.37035      2.46478        -0.004961      0.001456      0.000846
     -1.75665      1.14143      7.33790        -0.007501     -0.000649     -0.005710
     -0.91188      1.81497      4.89724         0.001069      0.001759     -0.001488
     -0.80504      3.51062      6.93633         0.007434     -0.002737      0.001424
     -0.76624     -1.32364      7.80075        -0.005653      0.001641      0.001640
     -0.54906     -1.02724     11.86757        -0.006310      0.002069     -0.003418
     -0.39835     -4.52220      4.77584         0.042190      0.049089     -0.002531
      0.67574     -3.50128      7.70495        -0.008785     -0.000192      0.004451
      0.82199      5.57720      6.65693        -0.005469      0.004953     -0.006550
      0.78133      1.14930      2.90928        -0.004006     -0.006103      0.000032
      0.90070     -1.83308      9.81090        -0.002052      0.004602     -0.000489
      0.87428      1.44005      6.87988        -0.005835     -0.009954      0.003020
      1.46495     -4.94695      9.80496        -0.003689     -0.003952     -0.000732
      1.90645     -1.19655      7.46105        -0.003737     -0.005798     -0.002192
      1.77011     -0.38918      4.86297         0.005364     -0.004278      0.000012
     -2.12194      1.08339     12.19985        -0.004246      0.004150     -0.003240
      2.05928     -1.31408     12.15239        -0.006700     -0.002894      0.001695
     -1.76868      5.89890      7.25176        -0.003633     -0.006250      0.000124
      3.36366      1.17483      3.38429        -0.003539     -0.004228     -0.001513
      3.66706      0.89790      6.60868        -0.002754     -0.002726      0.000108
      4.50616      3.40628      6.94996        -0.008730     -0.000368     -0.005552
     -4.64389     -1.81557      8.16661        -0.009115     -0.005812     -0.001443
     -1.90616     -0.23652      8.19449        -0.011680      0.003176     -0.002957
     -1.89838     -0.29205     11.35227        -0.008990      0.007460     -0.006997
     -0.69404      5.04398      6.39806        -0.005438     -0.005678     -0.003541
     -0.58609      1.93579      6.48969        -0.004421     -0.005509     -0.001808
     -0.55380      1.96737      3.31782        -0.003188     -0.001942     -0.003912
      0.71020     -1.93066      8.20390        -0.010820      0.000716      0.000821
      0.73850     -1.92646     11.41368        -0.011339      0.001054     -0.002320
      0.84309     -5.00684      8.31200        -0.009731     -0.001824     -0.000128
      2.03115      0.24813      3.40090        -0.004539     -0.008651     -0.003066
      4.89962      1.87985      6.46624        -0.007761     -0.001312     -0.001619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86198561 eV

  ML energy  without entropy=     -320.86198561  ML energy(sigma->0) =     -320.86198561

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.07028611 E(eV): -.32086199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1656  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31909   -14.29797   -14.06677     0.53483    -0.78229    -0.67453
  in kB     -28.51401   -28.47195   -28.01157     1.06503    -1.55780    -1.34320
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.514     -28.472     -28.012       1.065      -1.558      -1.343
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08548      0.24184      6.50663        -0.002719     -0.006985      0.001787
      0.57735     -3.92503      4.81846         0.044786      0.014937      0.009160
      1.75066     -3.18881      4.78745         0.054916     -0.001890      0.023166
      1.56323     -2.04140      4.82598         0.014147      0.000324      0.003922
     -1.71168      3.44562      8.72647         0.015504     -0.001273      0.007054
      2.34651     -3.45998      5.67390         0.010178     -0.001440      0.007764
     -5.06642     -1.71058      9.73570        -0.007476     -0.009771     -0.000981
     -4.24520     -3.35407      7.82691        -0.000940     -0.001750     -0.004838
     -3.37616     -0.84448      7.87819        -0.006616     -0.000330      0.002942
     -1.79974      0.16291      9.78353        -0.003496      0.006983     -0.003023
     -1.78975      1.37036      2.46479        -0.004940      0.001459      0.000831
     -1.75672      1.14142      7.33785        -0.007494     -0.000633     -0.005682
     -0.91187      1.81499      4.89723         0.001047      0.001760     -0.001482
     -0.80497      3.51060      6.93634         0.007424     -0.002724      0.001426
     -0.76629     -1.32363      7.80076        -0.005642      0.001644      0.001618
     -0.54912     -1.02722     11.86753        -0.006296      0.002055     -0.003393
     -0.39796     -4.52174      4.77582         0.042204      0.048822     -0.002544
      0.67566     -3.50128      7.70499        -0.008763     -0.000190      0.004434
      0.82194      5.57725      6.65687        -0.005469      0.004971     -0.006529
      0.78130      1.14924      2.90928        -0.004002     -0.006090      0.000034
      0.90068     -1.83304      9.81090        -0.002069      0.004592     -0.000489
      0.87423      1.43996      6.87991        -0.005837     -0.009936      0.003011
      1.46492     -4.94699      9.80496        -0.003723     -0.003957     -0.000729
      1.90642     -1.19660      7.46103        -0.003735     -0.005789     -0.002190
      1.77016     -0.38922      4.86297         0.005365     -0.004241      0.000010
     -2.12198      1.08343     12.19982        -0.004202      0.004149     -0.003225
      2.05922     -1.31411     12.15241        -0.006674     -0.002894      0.001681
     -1.76871      5.89884      7.25176        -0.003648     -0.006248      0.000121
      3.36363      1.17480      3.38427        -0.003523     -0.004227     -0.001579
      3.66704      0.89787      6.60868        -0.002757     -0.002715      0.000161
      4.50608      3.40628      6.94990        -0.008704     -0.000366     -0.005532
     -4.64394     -1.81560      8.16660        -0.009085     -0.005801     -0.001436
     -1.90622     -0.23651      8.19448        -0.011647      0.003177     -0.002944
     -1.89843     -0.29201     11.35224        -0.008952      0.007450     -0.006969
     -0.69406      5.04395      6.39805        -0.005432     -0.005656     -0.003530
     -0.58611      1.93576      6.48968        -0.004432     -0.005486     -0.001797
     -0.55382      1.96736      3.31780        -0.003184     -0.001934     -0.003895
      0.71014     -1.93066      8.20390        -0.010810      0.000714      0.000813
      0.73844     -1.92645     11.41367        -0.011312      0.001049     -0.002311
      0.84304     -5.00685      8.31200        -0.009705     -0.001823     -0.000156
      2.03113      0.24808      3.40088        -0.004526     -0.008626     -0.003084
      4.89958      1.87984      6.46623        -0.007760     -0.001312     -0.001596
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86215058 eV

  ML energy  without entropy=     -320.86215058  ML energy(sigma->0) =     -320.86215058

      MLFF:  cpu time      0.0119: real time      0.0130
     LOOP+:  cpu time      0.0119: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.07204268 E(eV): -.32086215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1657  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31906   -14.29774   -14.06498     0.53604    -0.78162    -0.67486
  in kB     -28.51395   -28.47150   -28.00799     1.06744    -1.55647    -1.34386
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.514     -28.471     -28.008       1.068      -1.556      -1.344
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08547      0.24181      6.50664        -0.002723     -0.006962      0.001797
      0.57790     -3.92484      4.81858         0.044708      0.014865      0.009126
      1.75134     -3.18883      4.78773         0.054755     -0.001834      0.023110
      1.56394     -2.04139      4.82617         0.014089      0.000332      0.003904
     -1.71091      3.44556      8.72682         0.015470     -0.001260      0.007044
      2.34702     -3.46006      5.67429         0.010143     -0.001402      0.007753
     -5.06649     -1.71067      9.73569        -0.007461     -0.009751     -0.000979
     -4.24521     -3.35409      7.82686        -0.000921     -0.001746     -0.004818
     -3.37622     -0.84449      7.87822        -0.006599     -0.000324      0.002947
     -1.79978      0.16297      9.78350        -0.003463      0.006959     -0.003011
     -1.78979      1.37038      2.46480        -0.004919      0.001463      0.000817
     -1.75679      1.14141      7.33780        -0.007487     -0.000618     -0.005655
     -0.91186      1.81500      4.89722         0.001025      0.001760     -0.001476
     -0.80490      3.51057      6.93635         0.007415     -0.002711      0.001427
     -0.76634     -1.32361      7.80078        -0.005631      0.001646      0.001597
     -0.54918     -1.02720     11.86750        -0.006282      0.002040     -0.003369
     -0.39757     -4.52128      4.77580         0.042216      0.048556     -0.002558
      0.67558     -3.50129      7.70504        -0.008741     -0.000188      0.004416
      0.82189      5.57729      6.65681        -0.005468      0.004990     -0.006507
      0.78126      1.14918      2.90928        -0.003998     -0.006076      0.000035
      0.90066     -1.83299      9.81089        -0.002087      0.004581     -0.000490
      0.87417      1.43987      6.87994        -0.005838     -0.009918      0.003002
      1.46489     -4.94702      9.80495        -0.003756     -0.003962     -0.000727
      1.90639     -1.19665      7.46101        -0.003732     -0.005780     -0.002188
      1.77021     -0.38926      4.86297         0.005366     -0.004205      0.000007
     -2.12202      1.08347     12.19979        -0.004159      0.004149     -0.003211
      2.05916     -1.31414     12.15242        -0.006648     -0.002895      0.001666
     -1.76874      5.89879      7.25176        -0.003663     -0.006246      0.000119
      3.36359      1.17476      3.38426        -0.003508     -0.004227     -0.001644
      3.66701      0.89785      6.60868        -0.002760     -0.002704      0.000214
      4.50599      3.40627      6.94985        -0.008678     -0.000364     -0.005511
     -4.64398     -1.81563      8.16660        -0.009054     -0.005790     -0.001429
     -1.90628     -0.23649      8.19446        -0.011614      0.003178     -0.002930
     -1.89848     -0.29197     11.35220        -0.008913      0.007441     -0.006940
     -0.69409      5.04392      6.39803        -0.005426     -0.005634     -0.003518
     -0.58614      1.93573      6.48967        -0.004442     -0.005462     -0.001787
     -0.55383      1.96735      3.31778        -0.003179     -0.001926     -0.003878
      0.71008     -1.93066      8.20391        -0.010801      0.000713      0.000805
      0.73838     -1.92644     11.41366        -0.011283      0.001045     -0.002302
      0.84299     -5.00686      8.31200        -0.009678     -0.001821     -0.000183
      2.03111      0.24803      3.40086        -0.004514     -0.008600     -0.003101
      4.89954      1.87983      6.46622        -0.007759     -0.001312     -0.001574
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86231505 eV

  ML energy  without entropy=     -320.86231505  ML energy(sigma->0) =     -320.86231505

      MLFF:  cpu time      0.0150: real time      0.0153
     LOOP+:  cpu time      0.0150: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.07379853 E(eV): -.32086232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1658  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31901   -14.29750   -14.06319     0.53726    -0.78095    -0.67519
  in kB     -28.51385   -28.47102   -28.00442     1.06986    -1.55513    -1.34452
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.514     -28.471     -28.004       1.070      -1.555      -1.344
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08545      0.24177      6.50665        -0.002727     -0.006940      0.001807
      0.57846     -3.92465      4.81869         0.044630      0.014793      0.009092
      1.75203     -3.18886      4.78802         0.054594     -0.001780      0.023054
      1.56464     -2.04137      4.82637         0.014031      0.000340      0.003886
     -1.71014      3.44550      8.72716         0.015438     -0.001244      0.007034
      2.34752     -3.46013      5.67467         0.010108     -0.001365      0.007743
     -5.06656     -1.71076      9.73568        -0.007446     -0.009730     -0.000977
     -4.24522     -3.35411      7.82682        -0.000903     -0.001741     -0.004799
     -3.37628     -0.84449      7.87825        -0.006582     -0.000318      0.002951
     -1.79981      0.16304      9.78347        -0.003430      0.006935     -0.003000
     -1.78984      1.37039      2.46481        -0.004899      0.001466      0.000802
     -1.75686      1.14141      7.33774        -0.007480     -0.000603     -0.005628
     -0.91185      1.81502      4.89720         0.001003      0.001760     -0.001470
     -0.80483      3.51055      6.93637         0.007406     -0.002698      0.001428
     -0.76639     -1.32360      7.80079        -0.005620      0.001649      0.001575
     -0.54924     -1.02718     11.86747        -0.006267      0.002026     -0.003345
     -0.39718     -4.52082      4.77577         0.042228      0.048291     -0.002572
      0.67550     -3.50129      7.70508        -0.008718     -0.000186      0.004398
      0.82184      5.57734      6.65675        -0.005468      0.005008     -0.006486
      0.78122      1.14913      2.90928        -0.003995     -0.006062      0.000037
      0.90064     -1.83295      9.81089        -0.002105      0.004570     -0.000490
      0.87412      1.43978      6.87997        -0.005840     -0.009899      0.002993
      1.46485     -4.94706      9.80494        -0.003789     -0.003967     -0.000724
      1.90635     -1.19671      7.46099        -0.003729     -0.005771     -0.002185
      1.77026     -0.38930      4.86297         0.005367     -0.004169      0.000005
     -2.12206      1.08350     12.19976        -0.004115      0.004148     -0.003196
      2.05909     -1.31416     12.15244        -0.006622     -0.002895      0.001652
     -1.76878      5.89873      7.25176        -0.003679     -0.006244      0.000117
      3.36356      1.17472      3.38425        -0.003492     -0.004227     -0.001709
      3.66698      0.89782      6.60868        -0.002762     -0.002693      0.000267
      4.50591      3.40627      6.94980        -0.008653     -0.000362     -0.005491
     -4.64403     -1.81566      8.16659        -0.009023     -0.005779     -0.001422
     -1.90634     -0.23647      8.19445        -0.011581      0.003180     -0.002917
     -1.89852     -0.29193     11.35216        -0.008874      0.007431     -0.006912
     -0.69412      5.04389      6.39801        -0.005420     -0.005612     -0.003506
     -0.58616      1.93570      6.48966        -0.004453     -0.005439     -0.001776
     -0.55385      1.96734      3.31776        -0.003174     -0.001918     -0.003861
      0.71003     -1.93065      8.20391        -0.010791      0.000711      0.000798
      0.73832     -1.92644     11.41364        -0.011257      0.001039     -0.002293
      0.84293     -5.00686      8.31200        -0.009652     -0.001819     -0.000211
      2.03108      0.24799      3.40085        -0.004501     -0.008575     -0.003118
      4.89950      1.87982      6.46621        -0.007758     -0.001312     -0.001551
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86247903 eV

  ML energy  without entropy=     -320.86247903  ML energy(sigma->0) =     -320.86247903

      MLFF:  cpu time      0.0114: real time      0.0179
     LOOP+:  cpu time      0.0114: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.07555366 E(eV): -.32086248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1659  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31896   -14.29725   -14.06140     0.53848    -0.78028    -0.67551
  in kB     -28.51376   -28.47052   -28.00087     1.07228    -1.55380    -1.34517
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.513     -28.470     -28.001       1.072      -1.554      -1.345
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08544      0.24173      6.50666        -0.002731     -0.006918      0.001817
      0.57901     -3.92447      4.81880         0.044552      0.014720      0.009058
      1.75271     -3.18888      4.78831         0.054434     -0.001726      0.022997
      1.56534     -2.04135      4.82656         0.013973      0.000348      0.003867
     -1.70937      3.44543      8.72751         0.015407     -0.001229      0.007024
      2.34803     -3.46020      5.67506         0.010073     -0.001328      0.007732
     -5.06663     -1.71085      9.73567        -0.007430     -0.009710     -0.000974
     -4.24523     -3.35412      7.82677        -0.000885     -0.001736     -0.004779
     -3.37635     -0.84449      7.87827        -0.006564     -0.000312      0.002955
     -1.79984      0.16310      9.78345        -0.003398      0.006911     -0.002988
     -1.78989      1.37040      2.46481        -0.004878      0.001469      0.000788
     -1.75693      1.14140      7.33769        -0.007472     -0.000587     -0.005601
     -0.91184      1.81504      4.89719         0.000982      0.001760     -0.001464
     -0.80476      3.51052      6.93638         0.007396     -0.002685      0.001429
     -0.76645     -1.32358      7.80081        -0.005609      0.001652      0.001554
     -0.54929     -1.02716     11.86744        -0.006253      0.002012     -0.003321
     -0.39679     -4.52037      4.77575         0.042239      0.048027     -0.002586
      0.67542     -3.50129      7.70512        -0.008696     -0.000184      0.004381
      0.82179      5.57739      6.65669        -0.005468      0.005026     -0.006465
      0.78119      1.14907      2.90928        -0.003991     -0.006048      0.000039
      0.90062     -1.83291      9.81089        -0.002122      0.004560     -0.000490
      0.87407      1.43969      6.88000        -0.005841     -0.009880      0.002984
      1.46482     -4.94710      9.80494        -0.003821     -0.003971     -0.000722
      1.90632     -1.19676      7.46097        -0.003726     -0.005762     -0.002183
      1.77031     -0.38934      4.86297         0.005368     -0.004133      0.000003
     -2.12210      1.08354     12.19973        -0.004072      0.004148     -0.003182
      2.05903     -1.31419     12.15245        -0.006596     -0.002895      0.001638
     -1.76881      5.89867      7.25176        -0.003694     -0.006242      0.000115
      3.36353      1.17468      3.38423        -0.003477     -0.004226     -0.001773
      3.66696      0.89780      6.60868        -0.002765     -0.002682      0.000319
      4.50583      3.40627      6.94975        -0.008627     -0.000360     -0.005471
     -4.64408     -1.81569      8.16658        -0.008993     -0.005767     -0.001415
     -1.90640     -0.23646      8.19443        -0.011548      0.003181     -0.002903
     -1.89857     -0.29189     11.35212        -0.008836      0.007421     -0.006884
     -0.69415      5.04386      6.39799        -0.005415     -0.005590     -0.003494
     -0.58618      1.93568      6.48965        -0.004463     -0.005415     -0.001766
     -0.55387      1.96733      3.31774        -0.003170     -0.001909     -0.003843
      0.70997     -1.93065      8.20392        -0.010781      0.000709      0.000790
      0.73826     -1.92643     11.41363        -0.011230      0.001034     -0.002284
      0.84288     -5.00687      8.31200        -0.009626     -0.001817     -0.000237
      2.03106      0.24794      3.40083        -0.004488     -0.008550     -0.003135
      4.89945      1.87982      6.46620        -0.007757     -0.001312     -0.001529
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86264252 eV

  ML energy  without entropy=     -320.86264252  ML energy(sigma->0) =     -320.86264252

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.07730808 E(eV): -.32086264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1660  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31891   -14.29699   -14.05963     0.53969    -0.77962    -0.67584
  in kB     -28.51366   -28.47001   -27.99734     1.07470    -1.55248    -1.34582
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.513     -28.470     -27.997       1.075      -1.552      -1.346
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08542      0.24169      6.50667        -0.002736     -0.006896      0.001827
      0.57957     -3.92428      4.81892         0.044474      0.014648      0.009023
      1.75339     -3.18890      4.78859         0.054275     -0.001673      0.022940
      1.56604     -2.04134      4.82676         0.013916      0.000356      0.003849
     -1.70860      3.44537      8.72786         0.015375     -0.001214      0.007014
      2.34853     -3.46028      5.67544         0.010038     -0.001291      0.007721
     -5.06670     -1.71094      9.73567        -0.007415     -0.009689     -0.000972
     -4.24524     -3.35414      7.82673        -0.000868     -0.001731     -0.004760
     -3.37641     -0.84450      7.87830        -0.006547     -0.000306      0.002960
     -1.79987      0.16317      9.78342        -0.003365      0.006888     -0.002976
     -1.78993      1.37042      2.46482        -0.004858      0.001472      0.000774
     -1.75700      1.14140      7.33764        -0.007465     -0.000572     -0.005574
     -0.91183      1.81505      4.89718         0.000961      0.001760     -0.001458
     -0.80469      3.51050      6.93639         0.007387     -0.002672      0.001430
     -0.76650     -1.32357      7.80082        -0.005598      0.001655      0.001533
     -0.54935     -1.02715     11.86741        -0.006239      0.001997     -0.003298
     -0.39640     -4.51991      4.77573         0.042250      0.047764     -0.002601
      0.67534     -3.50129      7.70516        -0.008674     -0.000182      0.004363
      0.82174      5.57743      6.65663        -0.005467      0.005043     -0.006444
      0.78115      1.14901      2.90928        -0.003987     -0.006034      0.000040
      0.90060     -1.83287      9.81088        -0.002140      0.004549     -0.000490
      0.87401      1.43959      6.88002        -0.005842     -0.009862      0.002975
      1.46478     -4.94713      9.80493        -0.003853     -0.003976     -0.000719
      1.90628     -1.19682      7.46095        -0.003723     -0.005753     -0.002180
      1.77036     -0.38938      4.86297         0.005368     -0.004097      0.000000
     -2.12214      1.08358     12.19970        -0.004029      0.004147     -0.003167
      2.05897     -1.31422     12.15247        -0.006570     -0.002895      0.001624
     -1.76884      5.89861      7.25176        -0.003709     -0.006240      0.000113
      3.36349      1.17464      3.38422        -0.003461     -0.004226     -0.001836
      3.66693      0.89777      6.60868        -0.002768     -0.002671      0.000370
      4.50575      3.40626      6.94970        -0.008602     -0.000358     -0.005450
     -4.64413     -1.81572      8.16657        -0.008962     -0.005756     -0.001408
     -1.90647     -0.23644      8.19442        -0.011516      0.003182     -0.002889
     -1.89862     -0.29185     11.35209        -0.008797      0.007411     -0.006856
     -0.69418      5.04383      6.39797        -0.005409     -0.005567     -0.003482
     -0.58621      1.93565      6.48965        -0.004473     -0.005391     -0.001755
     -0.55388      1.96732      3.31772        -0.003165     -0.001901     -0.003826
      0.70991     -1.93064      8.20392        -0.010771      0.000707      0.000782
      0.73820     -1.92643     11.41362        -0.011203      0.001028     -0.002275
      0.84283     -5.00688      8.31200        -0.009600     -0.001815     -0.000264
      2.03103      0.24790      3.40082        -0.004476     -0.008524     -0.003152
      4.89941      1.87981      6.46620        -0.007756     -0.001312     -0.001507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86280552 eV

  ML energy  without entropy=     -320.86280552  ML energy(sigma->0) =     -320.86280552

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.07906180 E(eV): -.32086281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1661  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31886   -14.29673   -14.05786     0.54090    -0.77895    -0.67617
  in kB     -28.51355   -28.46949   -27.99382     1.07711    -1.55115    -1.34647
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.33 kB
  Total+kin.   -28.513     -28.469     -27.994       1.077      -1.551      -1.346
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08541      0.24165      6.50668        -0.002740     -0.006874      0.001836
      0.58012     -3.92410      4.81903         0.044396      0.014576      0.008989
      1.75407     -3.18893      4.78888         0.054116     -0.001621      0.022884
      1.56675     -2.04132      4.82695         0.013859      0.000363      0.003831
     -1.70783      3.44531      8.72821         0.015344     -0.001199      0.007005
      2.34904     -3.46035      5.67583         0.010004     -0.001255      0.007710
     -5.06677     -1.71103      9.73566        -0.007400     -0.009668     -0.000969
     -4.24525     -3.35415      7.82668        -0.000850     -0.001727     -0.004741
     -3.37647     -0.84450      7.87833        -0.006530     -0.000300      0.002964
     -1.79991      0.16323      9.78339        -0.003332      0.006864     -0.002964
     -1.78998      1.37043      2.46483        -0.004838      0.001475      0.000760
     -1.75707      1.14139      7.33758        -0.007457     -0.000557     -0.005547
     -0.91182      1.81507      4.89716         0.000940      0.001761     -0.001452
     -0.80462      3.51047      6.93641         0.007377     -0.002659      0.001431
     -0.76655     -1.32355      7.80084        -0.005587      0.001657      0.001512
     -0.54941     -1.02713     11.86738        -0.006224      0.001983     -0.003274
     -0.39600     -4.51946      4.77570         0.042260      0.047502     -0.002615
      0.67526     -3.50129      7.70520        -0.008652     -0.000180      0.004346
      0.82169      5.57748      6.65657        -0.005467      0.005061     -0.006423
      0.78111      1.14896      2.90928        -0.003983     -0.006020      0.000042
      0.90058     -1.83282      9.81088        -0.002157      0.004538     -0.000490
      0.87396      1.43950      6.88005        -0.005844     -0.009843      0.002966
      1.46475     -4.94717      9.80492        -0.003885     -0.003981     -0.000717
      1.90625     -1.19687      7.46093        -0.003720     -0.005743     -0.002178
      1.77041     -0.38942      4.86297         0.005368     -0.004062     -0.000002
     -2.12218      1.08362     12.19967        -0.003987      0.004146     -0.003153
      2.05891     -1.31425     12.15248        -0.006544     -0.002895      0.001610
     -1.76888      5.89855      7.25176        -0.003723     -0.006238      0.000110
      3.36346      1.17460      3.38420        -0.003446     -0.004226     -0.001899
      3.66691      0.89775      6.60868        -0.002771     -0.002660      0.000421
      4.50567      3.40626      6.94965        -0.008577     -0.000356     -0.005430
     -4.64418     -1.81575      8.16657        -0.008932     -0.005744     -0.001401
     -1.90653     -0.23642      8.19440        -0.011483      0.003184     -0.002875
     -1.89867     -0.29181     11.35205        -0.008759      0.007401     -0.006827
     -0.69421      5.04380      6.39795        -0.005403     -0.005545     -0.003471
     -0.58623      1.93562      6.48964        -0.004483     -0.005368     -0.001745
     -0.55390      1.96731      3.31769        -0.003161     -0.001893     -0.003809
      0.70985     -1.93064      8.20393        -0.010761      0.000705      0.000775
      0.73814     -1.92642     11.41361        -0.011176      0.001022     -0.002266
      0.84278     -5.00689      8.31200        -0.009573     -0.001813     -0.000290
      2.03101      0.24785      3.40080        -0.004464     -0.008499     -0.003168
      4.89937      1.87980      6.46619        -0.007755     -0.001312     -0.001485
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86296802 eV

  ML energy  without entropy=     -320.86296802  ML energy(sigma->0) =     -320.86296802

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.08081481 E(eV): -.32086297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1662  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31880   -14.29646   -14.05610     0.54210    -0.77829    -0.67650
  in kB     -28.51344   -28.46895   -27.99031     1.07951    -1.54983    -1.34713
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.513     -28.469     -27.990       1.080      -1.550      -1.347
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08539      0.24161      6.50669        -0.002744     -0.006852      0.001845
      0.58068     -3.92392      4.81914         0.044318      0.014504      0.008954
      1.75475     -3.18895      4.78917         0.053957     -0.001569      0.022827
      1.56744     -2.04131      4.82715         0.013803      0.000371      0.003813
     -1.70707      3.44524      8.72856         0.015313     -0.001185      0.006994
      2.34954     -3.46041      5.67621         0.009969     -0.001219      0.007699
     -5.06684     -1.71113      9.73565        -0.007385     -0.009647     -0.000967
     -4.24526     -3.35417      7.82664        -0.000833     -0.001722     -0.004721
     -3.37653     -0.84450      7.87836        -0.006513     -0.000294      0.002969
     -1.79994      0.16330      9.78336        -0.003300      0.006840     -0.002952
     -1.79002      1.37044      2.46484        -0.004818      0.001478      0.000747
     -1.75714      1.14138      7.33753        -0.007450     -0.000542     -0.005520
     -0.91181      1.81509      4.89715         0.000919      0.001761     -0.001446
     -0.80455      3.51045      6.93642         0.007368     -0.002646      0.001432
     -0.76660     -1.32354      7.80085        -0.005576      0.001660      0.001491
     -0.54947     -1.02711     11.86734        -0.006210      0.001969     -0.003250
     -0.39561     -4.51901      4.77568         0.042270      0.047241     -0.002629
      0.67517     -3.50129      7.70524        -0.008630     -0.000179      0.004328
      0.82164      5.57753      6.65651        -0.005466      0.005079     -0.006402
      0.78107      1.14890      2.90928        -0.003979     -0.006005      0.000043
      0.90056     -1.83278      9.81087        -0.002175      0.004528     -0.000490
      0.87390      1.43941      6.88008        -0.005845     -0.009824      0.002957
      1.46471     -4.94721      9.80492        -0.003917     -0.003985     -0.000714
      1.90621     -1.19692      7.46091        -0.003717     -0.005734     -0.002176
      1.77046     -0.38946      4.86297         0.005368     -0.004027     -0.000005
     -2.12222      1.08366     12.19964        -0.003945      0.004145     -0.003138
      2.05884     -1.31427     12.15250        -0.006518     -0.002895      0.001596
     -1.76891      5.89850      7.25176        -0.003738     -0.006236      0.000108
      3.36343      1.17456      3.38419        -0.003430     -0.004225     -0.001961
      3.66688      0.89772      6.60869        -0.002774     -0.002649      0.000471
      4.50559      3.40625      6.94960        -0.008551     -0.000354     -0.005410
     -4.64423     -1.81578      8.16656        -0.008902     -0.005732     -0.001394
     -1.90659     -0.23640      8.19438        -0.011450      0.003185     -0.002862
     -1.89871     -0.29177     11.35201        -0.008721      0.007391     -0.006799
     -0.69424      5.04377      6.39793        -0.005397     -0.005523     -0.003459
     -0.58625      1.93559      6.48963        -0.004492     -0.005344     -0.001734
     -0.55392      1.96730      3.31767        -0.003156     -0.001884     -0.003792
      0.70980     -1.93064      8.20393        -0.010751      0.000702      0.000767
      0.73808     -1.92642     11.41360        -0.011150      0.001017     -0.002258
      0.84273     -5.00690      8.31200        -0.009548     -0.001811     -0.000316
      2.03099      0.24781      3.40078        -0.004452     -0.008474     -0.003184
      4.89933      1.87980      6.46618        -0.007754     -0.001312     -0.001464
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86313004 eV

  ML energy  without entropy=     -320.86313004  ML energy(sigma->0) =     -320.86313004

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.08256711 E(eV): -.32086313E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1663  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31875   -14.29619   -14.05435     0.54331    -0.77763    -0.67682
  in kB     -28.51333   -28.46841   -27.98683     1.08190    -1.54852    -1.34778
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.513     -28.468     -27.987       1.082      -1.549      -1.348
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08538      0.24157      6.50670        -0.002748     -0.006830      0.001854
      0.58123     -3.92373      4.81926         0.044240      0.014432      0.008920
      1.75543     -3.18897      4.78945         0.053800     -0.001518      0.022770
      1.56814     -2.04129      4.82734         0.013747      0.000378      0.003795
     -1.70630      3.44518      8.72892         0.015281     -0.001170      0.006984
      2.35005     -3.46048      5.67660         0.009935     -0.001184      0.007688
     -5.06691     -1.71122      9.73564        -0.007369     -0.009626     -0.000964
     -4.24527     -3.35419      7.82659        -0.000816     -0.001717     -0.004702
     -3.37659     -0.84450      7.87838        -0.006495     -0.000287      0.002973
     -1.79997      0.16336      9.78333        -0.003267      0.006816     -0.002941
     -1.79007      1.37046      2.46484        -0.004798      0.001481      0.000733
     -1.75721      1.14138      7.33748        -0.007442     -0.000527     -0.005493
     -0.91180      1.81510      4.89713         0.000898      0.001761     -0.001440
     -0.80448      3.51042      6.93643         0.007358     -0.002633      0.001433
     -0.76666     -1.32352      7.80087        -0.005565      0.001662      0.001471
     -0.54953     -1.02709     11.86731        -0.006196      0.001954     -0.003226
     -0.39521     -4.51856      4.77565         0.042278      0.046981     -0.002644
      0.67509     -3.50130      7.70528        -0.008607     -0.000177      0.004311
      0.82159      5.57757      6.65645        -0.005466      0.005096     -0.006380
      0.78104      1.14884      2.90928        -0.003975     -0.005991      0.000045
      0.90054     -1.83274      9.81087        -0.002192      0.004517     -0.000490
      0.87385      1.43932      6.88011        -0.005846     -0.009805      0.002949
      1.46468     -4.94724      9.80491        -0.003948     -0.003989     -0.000711
      1.90618     -1.19698      7.46089        -0.003714     -0.005725     -0.002173
      1.77051     -0.38950      4.86297         0.005368     -0.003992     -0.000007
     -2.12225      1.08370     12.19961        -0.003903      0.004145     -0.003124
      2.05878     -1.31430     12.15251        -0.006493     -0.002895      0.001581
     -1.76895      5.89844      7.25176        -0.003753     -0.006233      0.000106
      3.36340      1.17452      3.38417        -0.003415     -0.004225     -0.002023
      3.66686      0.89770      6.60869        -0.002777     -0.002638      0.000521
      4.50551      3.40625      6.94954        -0.008526     -0.000352     -0.005390
     -4.64427     -1.81581      8.16655        -0.008872     -0.005720     -0.001387
     -1.90665     -0.23639      8.19437        -0.011417      0.003186     -0.002848
     -1.89876     -0.29173     11.35198        -0.008683      0.007381     -0.006771
     -0.69427      5.04374      6.39792        -0.005391     -0.005500     -0.003447
     -0.58628      1.93556      6.48962        -0.004502     -0.005321     -0.001724
     -0.55394      1.96729      3.31765        -0.003152     -0.001876     -0.003775
      0.70974     -1.93063      8.20393        -0.010741      0.000700      0.000759
      0.73802     -1.92641     11.41358        -0.011123      0.001011     -0.002249
      0.84268     -5.00691      8.31199        -0.009522     -0.001809     -0.000342
      2.03096      0.24776      3.40077        -0.004440     -0.008449     -0.003200
      4.89929      1.87979      6.46617        -0.007753     -0.001312     -0.001442
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86329158 eV

  ML energy  without entropy=     -320.86329158  ML energy(sigma->0) =     -320.86329158

      MLFF:  cpu time      0.0098: real time      0.0179
     LOOP+:  cpu time      0.0098: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.08431872 E(eV): -.32086329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1664  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31869   -14.29591   -14.05260     0.54451    -0.77697    -0.67715
  in kB     -28.51321   -28.46785   -27.98335     1.08429    -1.54721    -1.34843
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.513     -28.468     -27.983       1.084      -1.547      -1.348
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08536      0.24154      6.50671        -0.002752     -0.006808      0.001863
      0.58179     -3.92355      4.81937         0.044162      0.014360      0.008885
      1.75610     -3.18899      4.78974         0.053643     -0.001467      0.022713
      1.56884     -2.04127      4.82753         0.013691      0.000385      0.003777
     -1.70553      3.44512      8.72927         0.015250     -0.001156      0.006974
      2.35055     -3.46054      5.67698         0.009901     -0.001149      0.007677
     -5.06698     -1.71131      9.73563        -0.007354     -0.009604     -0.000962
     -4.24527     -3.35420      7.82655        -0.000799     -0.001712     -0.004683
     -3.37665     -0.84451      7.87841        -0.006478     -0.000281      0.002977
     -1.80000      0.16343      9.78331        -0.003235      0.006792     -0.002929
     -1.79011      1.37047      2.46485        -0.004779      0.001483      0.000720
     -1.75728      1.14137      7.33743        -0.007434     -0.000512     -0.005466
     -0.91179      1.81512      4.89712         0.000878      0.001761     -0.001434
     -0.80441      3.51040      6.93645         0.007348     -0.002620      0.001433
     -0.76671     -1.32351      7.80088        -0.005554      0.001665      0.001450
     -0.54959     -1.02707     11.86728        -0.006182      0.001940     -0.003202
     -0.39482     -4.51811      4.77563         0.042286      0.046722     -0.002658
      0.67501     -3.50130      7.70532        -0.008585     -0.000175      0.004293
      0.82153      5.57762      6.65639        -0.005465      0.005113     -0.006359
      0.78100      1.14879      2.90928        -0.003971     -0.005976      0.000046
      0.90052     -1.83270      9.81086        -0.002209      0.004506     -0.000490
      0.87379      1.43922      6.88014        -0.005846     -0.009786      0.002940
      1.46464     -4.94728      9.80490        -0.003979     -0.003993     -0.000709
      1.90614     -1.19703      7.46087        -0.003711     -0.005715     -0.002170
      1.77056     -0.38953      4.86297         0.005367     -0.003958     -0.000010
     -2.12229      1.08374     12.19958        -0.003861      0.004144     -0.003109
      2.05872     -1.31433     12.15253        -0.006467     -0.002894      0.001567
     -1.76898      5.89838      7.25177        -0.003767     -0.006230      0.000104
      3.36336      1.17448      3.38415        -0.003400     -0.004225     -0.002084
      3.66683      0.89767      6.60869        -0.002779     -0.002626      0.000571
      4.50543      3.40625      6.94949        -0.008501     -0.000350     -0.005370
     -4.64432     -1.81584      8.16654        -0.008842     -0.005708     -0.001380
     -1.90671     -0.23637      8.19435        -0.011384      0.003187     -0.002834
     -1.89881     -0.29169     11.35194        -0.008645      0.007371     -0.006742
     -0.69430      5.04371      6.39790        -0.005385     -0.005478     -0.003436
     -0.58630      1.93553      6.48961        -0.004511     -0.005297     -0.001713
     -0.55395      1.96728      3.31763        -0.003148     -0.001867     -0.003758
      0.70968     -1.93063      8.20394        -0.010731      0.000698      0.000752
      0.73796     -1.92641     11.41357        -0.011096      0.001006     -0.002240
      0.84263     -5.00692      8.31199        -0.009496     -0.001807     -0.000368
      2.03094      0.24771      3.40075        -0.004429     -0.008424     -0.003216
      4.89925      1.87978      6.46616        -0.007752     -0.001312     -0.001421
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86345263 eV

  ML energy  without entropy=     -320.86345263  ML energy(sigma->0) =     -320.86345263

      MLFF:  cpu time      0.0098: real time      0.0203
     LOOP+:  cpu time      0.0098: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.08606964 E(eV): -.32086345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1665  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31862   -14.29562   -14.05087     0.54570    -0.77631    -0.67748
  in kB     -28.51309   -28.46728   -27.97990     1.08668    -1.54590    -1.34909
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.513     -28.467     -27.980       1.087      -1.546      -1.349
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08535      0.24150      6.50672        -0.002757     -0.006787      0.001872
      0.58235     -3.92337      4.81948         0.044084      0.014288      0.008851
      1.75678     -3.18901      4.79003         0.053486     -0.001417      0.022657
      1.56953     -2.04125      4.82772         0.013636      0.000392      0.003759
     -1.70476      3.44506      8.72962         0.015219     -0.001142      0.006964
      2.35105     -3.46061      5.67737         0.009867     -0.001114      0.007665
     -5.06705     -1.71140      9.73562        -0.007339     -0.009583     -0.000959
     -4.24528     -3.35422      7.82650        -0.000782     -0.001707     -0.004664
     -3.37671     -0.84451      7.87844        -0.006461     -0.000274      0.002982
     -1.80003      0.16349      9.78328        -0.003203      0.006768     -0.002917
     -1.79016      1.37049      2.46486        -0.004759      0.001486      0.000707
     -1.75735      1.14137      7.33738        -0.007426     -0.000497     -0.005440
     -0.91179      1.81514      4.89711         0.000857      0.001761     -0.001428
     -0.80434      3.51037      6.93646         0.007338     -0.002607      0.001434
     -0.76676     -1.32349      7.80090        -0.005543      0.001667      0.001430
     -0.54965     -1.02705     11.86725        -0.006167      0.001926     -0.003179
     -0.39442     -4.51767      4.77561         0.042294      0.046464     -0.002673
      0.67493     -3.50130      7.70536        -0.008563     -0.000174      0.004276
      0.82148      5.57767      6.65633        -0.005464      0.005130     -0.006338
      0.78096      1.14873      2.90928        -0.003967     -0.005962      0.000048
      0.90050     -1.83265      9.81086        -0.002226      0.004495     -0.000490
      0.87374      1.43913      6.88016        -0.005847     -0.009767      0.002931
      1.46460     -4.94732      9.80490        -0.004009     -0.003997     -0.000706
      1.90611     -1.19709      7.46084        -0.003709     -0.005705     -0.002168
      1.77061     -0.38957      4.86297         0.005367     -0.003924     -0.000012
     -2.12233      1.08378     12.19955        -0.003820      0.004143     -0.003095
      2.05866     -1.31435     12.15255        -0.006442     -0.002894      0.001553
     -1.76902      5.89832      7.25177        -0.003782     -0.006228      0.000102
      3.36333      1.17444      3.38413        -0.003385     -0.004224     -0.002144
      3.66680      0.89765      6.60870        -0.002782     -0.002615      0.000619
      4.50535      3.40624      6.94944        -0.008476     -0.000349     -0.005350
     -4.64437     -1.81587      8.16654        -0.008812     -0.005695     -0.001373
     -1.90677     -0.23635      8.19434        -0.011351      0.003188     -0.002820
     -1.89885     -0.29165     11.35190        -0.008608      0.007360     -0.006714
     -0.69432      5.04368      6.39788        -0.005379     -0.005455     -0.003424
     -0.58633      1.93550      6.48960        -0.004520     -0.005274     -0.001703
     -0.55397      1.96727      3.31761        -0.003143     -0.001858     -0.003742
      0.70962     -1.93063      8.20394        -0.010720      0.000696      0.000744
      0.73790     -1.92640     11.41356        -0.011069      0.001000     -0.002232
      0.84257     -5.00693      8.31199        -0.009470     -0.001805     -0.000393
      2.03091      0.24767      3.40073        -0.004417     -0.008399     -0.003232
      4.89921      1.87978      6.46615        -0.007750     -0.001311     -0.001399
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86361321 eV

  ML energy  without entropy=     -320.86361321  ML energy(sigma->0) =     -320.86361321

      MLFF:  cpu time      0.0099: real time      0.0143
     LOOP+:  cpu time      0.0099: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.08781986 E(eV): -.32086361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1666  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31856   -14.29533   -14.04914     0.54690    -0.77566    -0.67781
  in kB     -28.51296   -28.46669   -27.97646     1.08905    -1.54459    -1.34974
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.513     -28.467     -27.976       1.089      -1.545      -1.350
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08533      0.24146      6.50673        -0.002761     -0.006765      0.001880
      0.58290     -3.92318      4.81959         0.044007      0.014217      0.008816
      1.75746     -3.18903      4.79032         0.053331     -0.001368      0.022600
      1.57023     -2.04123      4.82792         0.013580      0.000399      0.003742
     -1.70398      3.44500      8.72997         0.015187     -0.001128      0.006953
      2.35155     -3.46067      5.67776         0.009833     -0.001079      0.007654
     -5.06712     -1.71149      9.73561        -0.007323     -0.009562     -0.000957
     -4.24529     -3.35424      7.82646        -0.000765     -0.001702     -0.004645
     -3.37678     -0.84451      7.87847        -0.006444     -0.000268      0.002986
     -1.80006      0.16356      9.78325        -0.003171      0.006745     -0.002905
     -1.79021      1.37050      2.46487        -0.004740      0.001489      0.000694
     -1.75742      1.14136      7.33732        -0.007418     -0.000482     -0.005413
     -0.91178      1.81515      4.89709         0.000837      0.001761     -0.001421
     -0.80427      3.51035      6.93647         0.007328     -0.002594      0.001435
     -0.76681     -1.32348      7.80091        -0.005532      0.001670      0.001409
     -0.54970     -1.02703     11.86722        -0.006153      0.001912     -0.003155
     -0.39402     -4.51722      4.77558         0.042301      0.046207     -0.002688
      0.67485     -3.50130      7.70541        -0.008541     -0.000172      0.004258
      0.82143      5.57772      6.65627        -0.005464      0.005147     -0.006317
      0.78092      1.14867      2.90928        -0.003963     -0.005947      0.000049
      0.90048     -1.83261      9.81085        -0.002243      0.004484     -0.000490
      0.87368      1.43904      6.88019        -0.005847     -0.009748      0.002922
      1.46457     -4.94736      9.80489        -0.004039     -0.004001     -0.000703
      1.90607     -1.19714      7.46082        -0.003706     -0.005696     -0.002165
      1.77066     -0.38961      4.86297         0.005366     -0.003890     -0.000015
     -2.12237      1.08381     12.19952        -0.003779      0.004141     -0.003081
      2.05860     -1.31438     12.15256        -0.006416     -0.002893      0.001539
     -1.76905      5.89826      7.25177        -0.003796     -0.006225      0.000099
      3.36330      1.17440      3.38412        -0.003370     -0.004224     -0.002204
      3.66678      0.89762      6.60870        -0.002785     -0.002604      0.000668
      4.50527      3.40624      6.94939        -0.008450     -0.000347     -0.005330
     -4.64442     -1.81590      8.16653        -0.008782     -0.005683     -0.001366
     -1.90684     -0.23634      8.19432        -0.011318      0.003189     -0.002807
     -1.89890     -0.29161     11.35187        -0.008570      0.007350     -0.006686
     -0.69435      5.04365      6.39786        -0.005374     -0.005432     -0.003412
     -0.58635      1.93547      6.48959        -0.004529     -0.005251     -0.001692
     -0.55399      1.96726      3.31759        -0.003139     -0.001850     -0.003725
      0.70957     -1.93062      8.20395        -0.010710      0.000694      0.000736
      0.73784     -1.92639     11.41355        -0.011042      0.000995     -0.002223
      0.84252     -5.00694      8.31199        -0.009445     -0.001803     -0.000418
      2.03089      0.24762      3.40072        -0.004406     -0.008373     -0.003247
      4.89916      1.87977      6.46615        -0.007749     -0.001311     -0.001378
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86377330 eV

  ML energy  without entropy=     -320.86377330  ML energy(sigma->0) =     -320.86377330

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.08956939 E(eV): -.32086377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1667  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31849   -14.29503   -14.04742     0.54809    -0.77500    -0.67814
  in kB     -28.51283   -28.46609   -27.97304     1.09142    -1.54329    -1.35039
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.513     -28.466     -27.973       1.091      -1.543      -1.350
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08532      0.24142      6.50674        -0.002765     -0.006744      0.001888
      0.58346     -3.92300      4.81971         0.043929      0.014145      0.008781
      1.75814     -3.18905      4.79060         0.053176     -0.001320      0.022543
      1.57092     -2.04121      4.82811         0.013525      0.000405      0.003724
     -1.70321      3.44494      8.73032         0.015156     -0.001114      0.006943
      2.35205     -3.46073      5.67815         0.009800     -0.001045      0.007643
     -5.06719     -1.71158      9.73560        -0.007308     -0.009540     -0.000955
     -4.24530     -3.35425      7.82641        -0.000749     -0.001696     -0.004626
     -3.37684     -0.84452      7.87849        -0.006427     -0.000261      0.002990
     -1.80010      0.16362      9.78322        -0.003139      0.006721     -0.002893
     -1.79025      1.37051      2.46487        -0.004721      0.001492      0.000681
     -1.75749      1.14136      7.33727        -0.007409     -0.000467     -0.005386
     -0.91177      1.81517      4.89708         0.000817      0.001761     -0.001415
     -0.80421      3.51032      6.93649         0.007318     -0.002581      0.001435
     -0.76687     -1.32346      7.80092        -0.005521      0.001672      0.001389
     -0.54976     -1.02701     11.86719        -0.006139      0.001898     -0.003131
     -0.39362     -4.51678      4.77556         0.042307      0.045951     -0.002703
      0.67477     -3.50130      7.70545        -0.008519     -0.000170      0.004241
      0.82138      5.57776      6.65621        -0.005463      0.005163     -0.006296
      0.78089      1.14862      2.90929        -0.003958     -0.005932      0.000051
      0.90046     -1.83257      9.81085        -0.002259      0.004473     -0.000490
      0.87363      1.43894      6.88022        -0.005848     -0.009729      0.002913
      1.46453     -4.94739      9.80488        -0.004069     -0.004005     -0.000701
      1.90604     -1.19719      7.46080        -0.003703     -0.005686     -0.002162
      1.77071     -0.38965      4.86297         0.005365     -0.003856     -0.000017
     -2.12240      1.08385     12.19949        -0.003738      0.004140     -0.003066
      2.05854     -1.31441     12.15258        -0.006391     -0.002892      0.001525
     -1.76909      5.89820      7.25177        -0.003811     -0.006222      0.000097
      3.36327      1.17436      3.38410        -0.003355     -0.004223     -0.002263
      3.66675      0.89760      6.60871        -0.002788     -0.002593      0.000716
      4.50519      3.40624      6.94934        -0.008425     -0.000345     -0.005309
     -4.64447     -1.81593      8.16652        -0.008752     -0.005670     -0.001359
     -1.90690     -0.23632      8.19431        -0.011285      0.003190     -0.002793
     -1.89895     -0.29157     11.35183        -0.008533      0.007340     -0.006657
     -0.69438      5.04362      6.39784        -0.005368     -0.005410     -0.003401
     -0.58637      1.93544      6.48958        -0.004538     -0.005227     -0.001682
     -0.55400      1.96725      3.31757        -0.003135     -0.001841     -0.003708
      0.70951     -1.93062      8.20395        -0.010700      0.000691      0.000729
      0.73778     -1.92639     11.41353        -0.011016      0.000990     -0.002214
      0.84247     -5.00695      8.31199        -0.009419     -0.001802     -0.000443
      2.03087      0.24758      3.40070        -0.004395     -0.008348     -0.003262
      4.89912      1.87976      6.46614        -0.007748     -0.001311     -0.001357
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86393292 eV

  ML energy  without entropy=     -320.86393292  ML energy(sigma->0) =     -320.86393292

      MLFF:  cpu time      0.0098: real time      0.0181
     LOOP+:  cpu time      0.0098: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.09131823 E(eV): -.32086393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1668  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31843   -14.29472   -14.04571     0.54927    -0.77435    -0.67847
  in kB     -28.51269   -28.46549   -27.96963     1.09379    -1.54199    -1.35105
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.32 kB
  Total+kin.   -28.512     -28.465     -27.970       1.094      -1.542      -1.351
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08530      0.24138      6.50675        -0.002770     -0.006722      0.001896
      0.58402     -3.92282      4.81982         0.043852      0.014073      0.008746
      1.75882     -3.18907      4.79089         0.053021     -0.001272      0.022486
      1.57162     -2.04119      4.82830         0.013471      0.000412      0.003707
     -1.70244      3.44488      8.73068         0.015125     -0.001101      0.006932
      2.35255     -3.46079      5.67853         0.009767     -0.001012      0.007631
     -5.06726     -1.71167      9.73559        -0.007293     -0.009518     -0.000952
     -4.24530     -3.35427      7.82637        -0.000733     -0.001691     -0.004607
     -3.37690     -0.84452      7.87852        -0.006410     -0.000255      0.002995
     -1.80013      0.16369      9.78319        -0.003107      0.006697     -0.002881
     -1.79030      1.37053      2.46488        -0.004702      0.001494      0.000668
     -1.75756      1.14135      7.33722        -0.007401     -0.000453     -0.005359
     -0.91176      1.81519      4.89707         0.000797      0.001761     -0.001409
     -0.80414      3.51030      6.93650         0.007308     -0.002568      0.001436
     -0.76692     -1.32344      7.80094        -0.005510      0.001674      0.001369
     -0.54982     -1.02700     11.86716        -0.006125      0.001884     -0.003108
     -0.39322     -4.51633      4.77553         0.042313      0.045696     -0.002717
      0.67469     -3.50130      7.70549        -0.008498     -0.000169      0.004224
      0.82133      5.57781      6.65615        -0.005462      0.005180     -0.006274
      0.78085      1.14856      2.90929        -0.003954     -0.005917      0.000052
      0.90044     -1.83253      9.81084        -0.002276      0.004462     -0.000490
      0.87357      1.43885      6.88025        -0.005848     -0.009710      0.002905
      1.46449     -4.94743      9.80488        -0.004099     -0.004008     -0.000698
      1.90600     -1.19725      7.46078        -0.003700     -0.005676     -0.002160
      1.77076     -0.38969      4.86297         0.005363     -0.003823     -0.000020
     -2.12244      1.08389     12.19946        -0.003697      0.004139     -0.003052
      2.05848     -1.31444     12.15259        -0.006366     -0.002892      0.001511
     -1.76912      5.89814      7.25177        -0.003825     -0.006218      0.000095
      3.36323      1.17432      3.38408        -0.003340     -0.004223     -0.002321
      3.66672      0.89757      6.60871        -0.002791     -0.002582      0.000763
      4.50511      3.40623      6.94929        -0.008400     -0.000343     -0.005289
     -4.64451     -1.81596      8.16651        -0.008723     -0.005657     -0.001352
     -1.90696     -0.23630      8.19429        -0.011252      0.003191     -0.002779
     -1.89899     -0.29153     11.35179        -0.008495      0.007329     -0.006629
     -0.69441      5.04359      6.39782        -0.005362     -0.005387     -0.003389
     -0.58640      1.93542      6.48957        -0.004546     -0.005204     -0.001672
     -0.55402      1.96724      3.31755        -0.003131     -0.001832     -0.003691
      0.70945     -1.93061      8.20396        -0.010689      0.000689      0.000721
      0.73772     -1.92638     11.41352        -0.010989      0.000984     -0.002205
      0.84242     -5.00696      8.31199        -0.009394     -0.001800     -0.000467
      2.03084      0.24753      3.40068        -0.004384     -0.008323     -0.003277
      4.89908      1.87975      6.46613        -0.007746     -0.001311     -0.001336
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86409206 eV

  ML energy  without entropy=     -320.86409206  ML energy(sigma->0) =     -320.86409206

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.09306639 E(eV): -.32086409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1669  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31836   -14.29441   -14.04401     0.55046    -0.77370    -0.67879
  in kB     -28.51255   -28.46487   -27.96624     1.09614    -1.54070    -1.35170
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.512     -28.465     -27.966       1.096      -1.541      -1.352
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08529      0.24134      6.50676        -0.002774     -0.006701      0.001904
      0.58458     -3.92264      4.81993         0.043775      0.014002      0.008711
      1.75949     -3.18909      4.79118         0.052868     -0.001225      0.022428
      1.57231     -2.04118      4.82849         0.013417      0.000419      0.003689
     -1.70167      3.44483      8.73103         0.015093     -0.001087      0.006922
      2.35305     -3.46084      5.67892         0.009733     -0.000979      0.007619
     -5.06733     -1.71176      9.73558        -0.007277     -0.009496     -0.000950
     -4.24531     -3.35428      7.82632        -0.000717     -0.001686     -0.004588
     -3.37696     -0.84452      7.87855        -0.006393     -0.000248      0.002999
     -1.80016      0.16375      9.78317        -0.003075      0.006674     -0.002869
     -1.79034      1.37054      2.46489        -0.004683      0.001497      0.000656
     -1.75763      1.14135      7.33717        -0.007393     -0.000438     -0.005333
     -0.91175      1.81520      4.89705         0.000778      0.001761     -0.001403
     -0.80407      3.51027      6.93651         0.007298     -0.002555      0.001436
     -0.76697     -1.32343      7.80095        -0.005499      0.001677      0.001349
     -0.54988     -1.02698     11.86713        -0.006111      0.001870     -0.003084
     -0.39282     -4.51589      4.77550         0.042318      0.045442     -0.002732
      0.67460     -3.50131      7.70553        -0.008476     -0.000167      0.004206
      0.82128      5.57786      6.65609        -0.005461      0.005196     -0.006253
      0.78081      1.14850      2.90929        -0.003950     -0.005902      0.000054
      0.90042     -1.83248      9.81084        -0.002293      0.004451     -0.000490
      0.87352      1.43876      6.88028        -0.005848     -0.009691      0.002896
      1.46445     -4.94747      9.80487        -0.004128     -0.004012     -0.000695
      1.90597     -1.19730      7.46076        -0.003697     -0.005666     -0.002157
      1.77081     -0.38972      4.86297         0.005362     -0.003790     -0.000022
     -2.12248      1.08393     12.19943        -0.003657      0.004138     -0.003037
      2.05841     -1.31446     12.15260        -0.006341     -0.002891      0.001497
     -1.76916      5.89808      7.25177        -0.003839     -0.006215      0.000093
      3.36320      1.17428      3.38406        -0.003326     -0.004222     -0.002379
      3.66670      0.89755      6.60872        -0.002794     -0.002571      0.000810
      4.50503      3.40623      6.94924        -0.008375     -0.000341     -0.005269
     -4.64456     -1.81600      8.16651        -0.008694     -0.005644     -0.001345
     -1.90702     -0.23629      8.19428        -0.011219      0.003193     -0.002765
     -1.89904     -0.29149     11.35176        -0.008458      0.007319     -0.006601
     -0.69444      5.04356      6.39780        -0.005356     -0.005364     -0.003377
     -0.58642      1.93539      6.48956        -0.004555     -0.005180     -0.001661
     -0.55404      1.96723      3.31753        -0.003127     -0.001823     -0.003675
      0.70939     -1.93061      8.20396        -0.010679      0.000687      0.000713
      0.73766     -1.92638     11.41351        -0.010962      0.000979     -0.002197
      0.84237     -5.00697      8.31198        -0.009369     -0.001798     -0.000492
      2.03082      0.24749      3.40066        -0.004373     -0.008298     -0.003292
      4.89904      1.87975      6.46612        -0.007745     -0.001310     -0.001315
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86425073 eV

  ML energy  without entropy=     -320.86425073  ML energy(sigma->0) =     -320.86425073

      MLFF:  cpu time      0.0098: real time      0.0200
     LOOP+:  cpu time      0.0098: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.09481386 E(eV): -.32086425E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1670  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31828   -14.29409   -14.04232     0.55164    -0.77305    -0.67912
  in kB     -28.51241   -28.46424   -27.96287     1.09849    -1.53940    -1.35236
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.512     -28.464     -27.963       1.099      -1.539      -1.352
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08527      0.24131      6.50678        -0.002779     -0.006680      0.001911
      0.58513     -3.92246      4.82004         0.043697      0.013931      0.008676
      1.76017     -3.18910      4.79146         0.052715     -0.001178      0.022371
      1.57300     -2.04115      4.82868         0.013363      0.000425      0.003672
     -1.70090      3.44477      8.73138         0.015062     -0.001074      0.006911
      2.35355     -3.46090      5.67931         0.009700     -0.000946      0.007608
     -5.06740     -1.71185      9.73557        -0.007262     -0.009475     -0.000947
     -4.24532     -3.35430      7.82628        -0.000701     -0.001680     -0.004569
     -3.37702     -0.84452      7.87858        -0.006376     -0.000242      0.003003
     -1.80019      0.16382      9.78314        -0.003044      0.006650     -0.002857
     -1.79039      1.37056      2.46489        -0.004664      0.001500      0.000643
     -1.75770      1.14134      7.33712        -0.007384     -0.000423     -0.005306
     -0.91174      1.81522      4.89704         0.000758      0.001761     -0.001397
     -0.80400      3.51025      6.93653         0.007288     -0.002542      0.001436
     -0.76702     -1.32341      7.80097        -0.005489      0.001679      0.001329
     -0.54994     -1.02696     11.86710        -0.006097      0.001855     -0.003061
     -0.39241     -4.51545      4.77548         0.042323      0.045189     -0.002747
      0.67452     -3.50131      7.70557        -0.008454     -0.000166      0.004189
      0.82122      5.57791      6.65603        -0.005460      0.005212     -0.006232
      0.78077      1.14845      2.90929        -0.003946     -0.005887      0.000055
      0.90040     -1.83244      9.81083        -0.002309      0.004440     -0.000490
      0.87346      1.43867      6.88030        -0.005848     -0.009671      0.002887
      1.46442     -4.94751      9.80486        -0.004157     -0.004015     -0.000693
      1.90593     -1.19736      7.46074        -0.003695     -0.005657     -0.002154
      1.77086     -0.38976      4.86297         0.005360     -0.003757     -0.000024
     -2.12251      1.08397     12.19940        -0.003617      0.004136     -0.003023
      2.05835     -1.31449     12.15262        -0.006316     -0.002890      0.001484
     -1.76920      5.89802      7.25177        -0.003853     -0.006212      0.000090
      3.36317      1.17424      3.38404        -0.003311     -0.004222     -0.002436
      3.66667      0.89752      6.60872        -0.002796     -0.002560      0.000856
      4.50494      3.40623      6.94919        -0.008350     -0.000339     -0.005249
     -4.64461     -1.81603      8.16650        -0.008664     -0.005631     -0.001338
     -1.90708     -0.23627      8.19426        -0.011187      0.003194     -0.002751
     -1.89909     -0.29145     11.35172        -0.008421      0.007308     -0.006572
     -0.69447      5.04353      6.39779        -0.005351     -0.005341     -0.003366
     -0.58645      1.93536      6.48955        -0.004563     -0.005157     -0.001651
     -0.55405      1.96722      3.31751        -0.003123     -0.001814     -0.003658
      0.70933     -1.93061      8.20396        -0.010668      0.000684      0.000706
      0.73760     -1.92637     11.41350        -0.010935      0.000974     -0.002188
      0.84232     -5.00698      8.31198        -0.009344     -0.001796     -0.000516
      2.03080      0.24744      3.40065        -0.004362     -0.008273     -0.003306
      4.89900      1.87974      6.46612        -0.007743     -0.001310     -0.001295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86440892 eV

  ML energy  without entropy=     -320.86440892  ML energy(sigma->0) =     -320.86440892

      MLFF:  cpu time      0.0098: real time      0.0154
     LOOP+:  cpu time      0.0098: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.09656066 E(eV): -.32086441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1671  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31821   -14.29377   -14.04063     0.55282    -0.77241    -0.67945
  in kB     -28.51226   -28.46359   -27.95951     1.10084    -1.53812    -1.35301
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.512     -28.464     -27.959       1.101      -1.538      -1.353
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08525      0.24127      6.50679        -0.002783     -0.006659      0.001919
      0.58569     -3.92228      4.82015         0.043620      0.013859      0.008641
      1.76085     -3.18912      4.79175         0.052562     -0.001132      0.022314
      1.57368     -2.04113      4.82887         0.013309      0.000431      0.003655
     -1.70013      3.44471      8.73173         0.015031     -0.001061      0.006900
      2.35405     -3.46095      5.67970         0.009668     -0.000913      0.007596
     -5.06747     -1.71194      9.73556        -0.007247     -0.009453     -0.000945
     -4.24533     -3.35432      7.82624        -0.000685     -0.001675     -0.004550
     -3.37708     -0.84453      7.87861        -0.006359     -0.000235      0.003007
     -1.80022      0.16388      9.78311        -0.003012      0.006627     -0.002845
     -1.79043      1.37057      2.46490        -0.004645      0.001502      0.000631
     -1.75778      1.14134      7.33706        -0.007375     -0.000409     -0.005279
     -0.91174      1.81524      4.89703         0.000739      0.001761     -0.001391
     -0.80393      3.51022      6.93654         0.007278     -0.002529      0.001437
     -0.76708     -1.32340      7.80098        -0.005478      0.001681      0.001309
     -0.55000     -1.02694     11.86707        -0.006082      0.001842     -0.003038
     -0.39201     -4.51501      4.77545         0.042327      0.044937     -0.002763
      0.67444     -3.50131      7.70561        -0.008432     -0.000164      0.004172
      0.82117      5.57796      6.65597        -0.005459      0.005228     -0.006211
      0.78073      1.14839      2.90929        -0.003942     -0.005872      0.000056
      0.90038     -1.83240      9.81083        -0.002325      0.004429     -0.000490
      0.87341      1.43857      6.88033        -0.005848     -0.009652      0.002879
      1.46438     -4.94755      9.80486        -0.004186     -0.004018     -0.000690
      1.90590     -1.19741      7.46072        -0.003692     -0.005646     -0.002151
      1.77091     -0.38980      4.86297         0.005358     -0.003725     -0.000027
     -2.12255      1.08401     12.19937        -0.003577      0.004135     -0.003009
      2.05829     -1.31452     12.15263        -0.006291     -0.002888      0.001470
     -1.76923      5.89797      7.25177        -0.003867     -0.006208      0.000088
      3.36314      1.17420      3.38401        -0.003296     -0.004221     -0.002493
      3.66665      0.89750      6.60873        -0.002799     -0.002549      0.000902
      4.50486      3.40622      6.94914        -0.008325     -0.000337     -0.005229
     -4.64466     -1.81606      8.16649        -0.008635     -0.005618     -0.001332
     -1.90714     -0.23625      8.19425        -0.011154      0.003194     -0.002737
     -1.89913     -0.29141     11.35169        -0.008384      0.007297     -0.006544
     -0.69450      5.04350      6.39777        -0.005345     -0.005319     -0.003354
     -0.58647      1.93533      6.48954        -0.004571     -0.005134     -0.001641
     -0.55407      1.96721      3.31749        -0.003119     -0.001805     -0.003642
      0.70928     -1.93060      8.20397        -0.010658      0.000682      0.000698
      0.73754     -1.92637     11.41349        -0.010908      0.000969     -0.002179
      0.84227     -5.00699      8.31198        -0.009319     -0.001794     -0.000540
      2.03077      0.24740      3.40063        -0.004352     -0.008248     -0.003321
      4.89895      1.87973      6.46611        -0.007741     -0.001310     -0.001274
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86456665 eV

  ML energy  without entropy=     -320.86456665  ML energy(sigma->0) =     -320.86456665

      MLFF:  cpu time      0.0111: real time      0.0124
     LOOP+:  cpu time      0.0111: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.09830677 E(eV): -.32086457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1672  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31813   -14.29344   -14.03895     0.55399    -0.77176    -0.67978
  in kB     -28.51211   -28.46294   -27.95617     1.10317    -1.53683    -1.35367
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.512     -28.463     -27.956       1.103      -1.537      -1.354
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08524      0.24123      6.50680        -0.002788     -0.006637      0.001926
      0.58625     -3.92210      4.82027         0.043543      0.013788      0.008606
      1.76152     -3.18914      4.79204         0.052410     -0.001087      0.022257
      1.57437     -2.04111      4.82906         0.013255      0.000437      0.003637
     -1.69936      3.44466      8.73209         0.015000     -0.001048      0.006890
      2.35455     -3.46100      5.68009         0.009635     -0.000881      0.007584
     -5.06754     -1.71204      9.73556        -0.007232     -0.009430     -0.000942
     -4.24533     -3.35433      7.82619        -0.000670     -0.001670     -0.004531
     -3.37714     -0.84453      7.87864        -0.006342     -0.000229      0.003012
     -1.80025      0.16394      9.78308        -0.002981      0.006603     -0.002833
     -1.79048      1.37058      2.46491        -0.004627      0.001505      0.000619
     -1.75785      1.14133      7.33701        -0.007367     -0.000394     -0.005253
     -0.91173      1.81525      4.89701         0.000720      0.001761     -0.001385
     -0.80386      3.51020      6.93656         0.007267     -0.002517      0.001437
     -0.76713     -1.32338      7.80099        -0.005467      0.001683      0.001289
     -0.55006     -1.02692     11.86704        -0.006068      0.001828     -0.003014
     -0.39161     -4.51457      4.77543         0.042330      0.044686     -0.002778
      0.67436     -3.50131      7.70565        -0.008410     -0.000163      0.004154
      0.82112      5.57801      6.65591        -0.005458      0.005244     -0.006190
      0.78070      1.14834      2.90929        -0.003937     -0.005857      0.000058
      0.90035     -1.83235      9.81083        -0.002342      0.004418     -0.000490
      0.87335      1.43848      6.88036        -0.005848     -0.009633      0.002870
      1.46434     -4.94758      9.80485        -0.004214     -0.004021     -0.000687
      1.90586     -1.19747      7.46070        -0.003689     -0.005636     -0.002149
      1.77096     -0.38983      4.86297         0.005356     -0.003693     -0.000029
     -2.12258      1.08405     12.19934        -0.003537      0.004133     -0.002994
      2.05823     -1.31455     12.15265        -0.006266     -0.002887      0.001456
     -1.76927      5.89791      7.25177        -0.003881     -0.006204      0.000086
      3.36311      1.17416      3.38399        -0.003282     -0.004220     -0.002549
      3.66662      0.89747      6.60874        -0.002802     -0.002538      0.000947
      4.50478      3.40622      6.94909        -0.008300     -0.000335     -0.005209
     -4.64470     -1.81609      8.16648        -0.008606     -0.005604     -0.001325
     -1.90720     -0.23623      8.19423        -0.011121      0.003195     -0.002723
     -1.89918     -0.29137     11.35165        -0.008347      0.007286     -0.006515
     -0.69453      5.04347      6.39775        -0.005339     -0.005296     -0.003343
     -0.58650      1.93530      6.48953        -0.004579     -0.005110     -0.001631
     -0.55409      1.96720      3.31747        -0.003115     -0.001796     -0.003625
      0.70922     -1.93060      8.20397        -0.010647      0.000679      0.000690
      0.73748     -1.92636     11.41347        -0.010881      0.000964     -0.002171
      0.84222     -5.00700      8.31198        -0.009294     -0.001792     -0.000563
      2.03075      0.24735      3.40061        -0.004341     -0.008224     -0.003335
      4.89891      1.87973      6.46610        -0.007740     -0.001309     -0.001254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86472392 eV

  ML energy  without entropy=     -320.86472392  ML energy(sigma->0) =     -320.86472392

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.10005222 E(eV): -.32086472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1673  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31806   -14.29311   -14.03728     0.55516    -0.77112    -0.68011
  in kB     -28.51196   -28.46227   -27.95284     1.10550    -1.53555    -1.35432
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.512     -28.462     -27.953       1.106      -1.536      -1.354
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08522      0.24119      6.50681        -0.002792     -0.006616      0.001933
      0.58681     -3.92192      4.82038         0.043466      0.013717      0.008571
      1.76220     -3.18915      4.79232         0.052259     -0.001042      0.022200
      1.57506     -2.04109      4.82925         0.013202      0.000443      0.003620
     -1.69858      3.44460      8.73244         0.014969     -0.001036      0.006879
      2.35505     -3.46105      5.68048         0.009603     -0.000849      0.007572
     -5.06761     -1.71213      9.73555        -0.007217     -0.009408     -0.000940
     -4.24534     -3.35435      7.82615        -0.000655     -0.001664     -0.004512
     -3.37721     -0.84453      7.87867        -0.006325     -0.000222      0.003016
     -1.80028      0.16401      9.78306        -0.002949      0.006580     -0.002821
     -1.79052      1.37060      2.46491        -0.004609      0.001508      0.000607
     -1.75792      1.14133      7.33696        -0.007358     -0.000380     -0.005226
     -0.91172      1.81527      4.89700         0.000701      0.001761     -0.001379
     -0.80379      3.51017      6.93657         0.007257     -0.002504      0.001437
     -0.76718     -1.32336      7.80100        -0.005456      0.001685      0.001270
     -0.55011     -1.02691     11.86701        -0.006054      0.001814     -0.002991
     -0.39120     -4.51414      4.77540         0.042333      0.044436     -0.002793
      0.67428     -3.50131      7.70569        -0.008389     -0.000162      0.004137
      0.82107      5.57806      6.65585        -0.005457      0.005260     -0.006169
      0.78066      1.14828      2.90929        -0.003933     -0.005841      0.000059
      0.90033     -1.83231      9.81082        -0.002358      0.004407     -0.000490
      0.87329      1.43839      6.88039        -0.005848     -0.009613      0.002862
      1.46430     -4.94762      9.80484        -0.004242     -0.004024     -0.000685
      1.90582     -1.19752      7.46068        -0.003686     -0.005626     -0.002145
      1.77101     -0.38987      4.86297         0.005354     -0.003661     -0.000032
     -2.12262      1.08409     12.19931        -0.003498      0.004132     -0.002980
      2.05817     -1.31457     12.15266        -0.006241     -0.002886      0.001442
     -1.76931      5.89785      7.25177        -0.003894     -0.006201      0.000084
      3.36307      1.17412      3.38397        -0.003268     -0.004220     -0.002604
      3.66659      0.89745      6.60875        -0.002805     -0.002527      0.000992
      4.50470      3.40622      6.94904        -0.008275     -0.000333     -0.005189
     -4.64475     -1.81612      8.16648        -0.008577     -0.005591     -0.001318
     -1.90727     -0.23622      8.19422        -0.011088      0.003196     -0.002709
     -1.89923     -0.29133     11.35161        -0.008310      0.007276     -0.006487
     -0.69456      5.04344      6.39773        -0.005334     -0.005273     -0.003331
     -0.58652      1.93527      6.48952        -0.004586     -0.005087     -0.001620
     -0.55411      1.96719      3.31745        -0.003111     -0.001787     -0.003609
      0.70916     -1.93060      8.20398        -0.010636      0.000677      0.000683
      0.73742     -1.92636     11.41346        -0.010855      0.000959     -0.002162
      0.84216     -5.00701      8.31197        -0.009269     -0.001790     -0.000586
      2.03072      0.24731      3.40059        -0.004331     -0.008199     -0.003349
      4.89887      1.87972      6.46609        -0.007738     -0.001309     -0.001234
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86488071 eV

  ML energy  without entropy=     -320.86488071  ML energy(sigma->0) =     -320.86488071

      MLFF:  cpu time      0.0099: real time      0.0159
     LOOP+:  cpu time      0.0099: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.10179699 E(eV): -.32086488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1674  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31798   -14.29277   -14.03562     0.55633    -0.77048    -0.68044
  in kB     -28.51181   -28.46160   -27.94954     1.10783    -1.53427    -1.35498
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.512     -28.462     -27.949       1.108      -1.534      -1.355
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08521      0.24115      6.50682        -0.002797     -0.006596      0.001940
      0.58737     -3.92174      4.82049         0.043389      0.013646      0.008536
      1.76287     -3.18917      4.79261         0.052108     -0.000998      0.022142
      1.57574     -2.04107      4.82944         0.013149      0.000449      0.003603
     -1.69781      3.44455      8.73280         0.014938     -0.001023      0.006868
      2.35555     -3.46110      5.68087         0.009570     -0.000818      0.007560
     -5.06768     -1.71222      9.73554        -0.007201     -0.009386     -0.000937
     -4.24535     -3.35437      7.82610        -0.000640     -0.001658     -0.004493
     -3.37727     -0.84453      7.87869        -0.006308     -0.000215      0.003020
     -1.80031      0.16407      9.78303        -0.002918      0.006556     -0.002809
     -1.79057      1.37061      2.46492        -0.004590      0.001510      0.000595
     -1.75799      1.14133      7.33691        -0.007349     -0.000365     -0.005200
     -0.91171      1.81529      4.89698         0.000682      0.001761     -0.001373
     -0.80372      3.51015      6.93658         0.007247     -0.002491      0.001437
     -0.76723     -1.32335      7.80102        -0.005445      0.001687      0.001250
     -0.55017     -1.02689     11.86698        -0.006040      0.001800     -0.002968
     -0.39079     -4.51370      4.77537         0.042336      0.044187     -0.002808
      0.67420     -3.50131      7.70573        -0.008367     -0.000160      0.004120
      0.82101      5.57811      6.65579        -0.005456      0.005275     -0.006147
      0.78062      1.14822      2.90929        -0.003929     -0.005826      0.000060
      0.90031     -1.83227      9.81082        -0.002374      0.004395     -0.000490
      0.87324      1.43829      6.88041        -0.005848     -0.009593      0.002853
      1.46426     -4.94766      9.80484        -0.004270     -0.004027     -0.000682
      1.90579     -1.19757      7.46066        -0.003682     -0.005616     -0.002142
      1.77107     -0.38991      4.86297         0.005352     -0.003629     -0.000034
     -2.12265      1.08413     12.19928        -0.003459      0.004130     -0.002966
      2.05811     -1.31460     12.15268        -0.006216     -0.002884      0.001429
     -1.76934      5.89779      7.25177        -0.003908     -0.006197      0.000081
      3.36304      1.17408      3.38395        -0.003253     -0.004219     -0.002659
      3.66657      0.89742      6.60875        -0.002808     -0.002516      0.001036
      4.50462      3.40622      6.94899        -0.008251     -0.000331     -0.005170
     -4.64480     -1.81615      8.16647        -0.008548     -0.005577     -0.001311
     -1.90733     -0.23620      8.19420        -0.011055      0.003197     -0.002695
     -1.89927     -0.29129     11.35158        -0.008274      0.007265     -0.006458
     -0.69459      5.04341      6.39771        -0.005328     -0.005250     -0.003319
     -0.58655      1.93525      6.48952        -0.004594     -0.005064     -0.001610
     -0.55412      1.96718      3.31743        -0.003107     -0.001778     -0.003592
      0.70910     -1.93059      8.20398        -0.010625      0.000674      0.000675
      0.73736     -1.92635     11.41345        -0.010828      0.000954     -0.002154
      0.84211     -5.00702      8.31197        -0.009244     -0.001788     -0.000609
      2.03070      0.24726      3.40057        -0.004321     -0.008174     -0.003362
      4.89883      1.87971      6.46609        -0.007736     -0.001308     -0.001214
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86503704 eV

  ML energy  without entropy=     -320.86503704  ML energy(sigma->0) =     -320.86503704

      MLFF:  cpu time      0.0101: real time      0.0144
     LOOP+:  cpu time      0.0101: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.10354109 E(eV): -.32086504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1675  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31791   -14.29242   -14.03397     0.55749    -0.76984    -0.68077
  in kB     -28.51166   -28.46091   -27.94625     1.11015    -1.53300    -1.35564
  external pressure =      -28.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.31 kB
  Total+kin.   -28.511     -28.461     -27.946       1.110      -1.533      -1.356
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08519      0.24112      6.50683        -0.002801     -0.006575      0.001946
      0.58793     -3.92156      4.82060         0.043312      0.013576      0.008501
      1.76355     -3.18918      4.79290         0.051958     -0.000955      0.022085
      1.57643     -2.04105      4.82962         0.013095      0.000455      0.003585
     -1.69704      3.44449      8.73315         0.014907     -0.001011      0.006857
      2.35604     -3.46115      5.68126         0.009538     -0.000787      0.007548
     -5.06775     -1.71231      9.73553        -0.007186     -0.009363     -0.000935
     -4.24535     -3.35438      7.82606        -0.000625     -0.001653     -0.004474
     -3.37733     -0.84454      7.87872        -0.006291     -0.000208      0.003024
     -1.80033      0.16414      9.78300        -0.002887      0.006533     -0.002797
     -1.79061      1.37063      2.46492        -0.004572      0.001513      0.000584
     -1.75806      1.14132      7.33686        -0.007340     -0.000351     -0.005173
     -0.91171      1.81530      4.89697         0.000663      0.001761     -0.001367
     -0.80365      3.51012      6.93660         0.007236     -0.002478      0.001438
     -0.76729     -1.32333      7.80103        -0.005434      0.001689      0.001231
     -0.55023     -1.02687     11.86695        -0.006026      0.001786     -0.002945
     -0.39039     -4.51327      4.77535         0.042337      0.043939     -0.002824
      0.67412     -3.50132      7.70577        -0.008345     -0.000159      0.004103
      0.82096      5.57816      6.65573        -0.005455      0.005291     -0.006126
      0.78058      1.14817      2.90929        -0.003924     -0.005810      0.000062
      0.90029     -1.83223      9.81081        -0.002390      0.004384     -0.000490
      0.87318      1.43820      6.88044        -0.005847     -0.009574      0.002845
      1.46422     -4.94770      9.80483        -0.004297     -0.004029     -0.000679
      1.90575     -1.19763      7.46064        -0.003679     -0.005606     -0.002139
      1.77112     -0.38994      4.86297         0.005349     -0.003598     -0.000037
     -2.12269      1.08417     12.19925        -0.003420      0.004128     -0.002951
      2.05805     -1.31463     12.15269        -0.006191     -0.002883      0.001415
     -1.76938      5.89773      7.25178        -0.003921     -0.006193      0.000079
      3.36301      1.17404      3.38392        -0.003239     -0.004218     -0.002713
      3.66654      0.89740      6.60876        -0.002811     -0.002506      0.001080
      4.50454      3.40621      6.94894        -0.008226     -0.000329     -0.005150
     -4.64485     -1.81618      8.16646        -0.008520     -0.005563     -0.001304
     -1.90739     -0.23618      8.19419        -0.011022      0.003198     -0.002681
     -1.89932     -0.29125     11.35154        -0.008237      0.007254     -0.006430
     -0.69462      5.04338      6.39769        -0.005323     -0.005227     -0.003308
     -0.58657      1.93522      6.48951        -0.004601     -0.005040     -0.001600
     -0.55414      1.96717      3.31741        -0.003103     -0.001768     -0.003576
      0.70904     -1.93059      8.20398        -0.010615      0.000671      0.000667
      0.73730     -1.92635     11.41344        -0.010801      0.000949     -0.002145
      0.84206     -5.00703      8.31197        -0.009219     -0.001786     -0.000632
      2.03068      0.24721      3.40056        -0.004311     -0.008149     -0.003376
      4.89879      1.87970      6.46608        -0.007734     -0.001308     -0.001194
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86519292 eV

  ML energy  without entropy=     -320.86519292  ML energy(sigma->0) =     -320.86519292

      MLFF:  cpu time      0.0108: real time      0.0129
     LOOP+:  cpu time      0.0108: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.10528452 E(eV): -.32086519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1676  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31783   -14.29207   -14.03233     0.55865    -0.76920    -0.68110
  in kB     -28.51151   -28.46022   -27.94297     1.11246    -1.53172    -1.35630
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.511     -28.460     -27.943       1.113      -1.532      -1.356
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08517      0.24108      6.50684        -0.002806     -0.006554      0.001953
      0.58849     -3.92139      4.82071         0.043235      0.013505      0.008466
      1.76422     -3.18920      4.79318         0.051808     -0.000912      0.022027
      1.57711     -2.04103      4.82981         0.013042      0.000460      0.003568
     -1.69627      3.44444      8.73351         0.014876     -0.000998      0.006846
      2.35654     -3.46120      5.68165         0.009506     -0.000756      0.007535
     -5.06782     -1.71240      9.73552        -0.007171     -0.009341     -0.000932
     -4.24536     -3.35440      7.82602        -0.000610     -0.001647     -0.004456
     -3.37739     -0.84454      7.87875        -0.006274     -0.000202      0.003028
     -1.80036      0.16420      9.78297        -0.002856      0.006510     -0.002785
     -1.79066      1.37064      2.46493        -0.004554      0.001515      0.000572
     -1.75813      1.14132      7.33681        -0.007331     -0.000337     -0.005147
     -0.91170      1.81532      4.89696         0.000644      0.001761     -0.001361
     -0.80358      3.51010      6.93661         0.007226     -0.002465      0.001438
     -0.76734     -1.32332      7.80104        -0.005423      0.001691      0.001212
     -0.55029     -1.02685     11.86692        -0.006012      0.001772     -0.002922
     -0.38998     -4.51284      4.77532         0.042339      0.043693     -0.002839
      0.67404     -3.50132      7.70581        -0.008324     -0.000158      0.004086
      0.82091      5.57821      6.65567        -0.005454      0.005306     -0.006105
      0.78055      1.14811      2.90929        -0.003920     -0.005794      0.000063
      0.90026     -1.83218      9.81081        -0.002406      0.004373     -0.000490
      0.87312      1.43811      6.88047        -0.005846     -0.009554      0.002836
      1.46418     -4.94774      9.80482        -0.004324     -0.004032     -0.000676
      1.90572     -1.19768      7.46062        -0.003675     -0.005596     -0.002136
      1.77117     -0.38998      4.86296         0.005346     -0.003567     -0.000040
     -2.12272      1.08421     12.19922        -0.003382      0.004127     -0.002937
      2.05799     -1.31466     12.15271        -0.006167     -0.002881      0.001401
     -1.76942      5.89767      7.25178        -0.003935     -0.006188      0.000077
      3.36298      1.17400      3.38390        -0.003225     -0.004218     -0.002767
      3.66651      0.89737      6.60877        -0.002813     -0.002495      0.001123
      4.50446      3.40621      6.94888        -0.008201     -0.000327     -0.005130
     -4.64489     -1.81621      8.16645        -0.008491     -0.005549     -0.001298
     -1.90745     -0.23616      8.19417        -0.010990      0.003199     -0.002668
     -1.89936     -0.29121     11.35151        -0.008201      0.007243     -0.006401
     -0.69465      5.04336      6.39767        -0.005317     -0.005204     -0.003296
     -0.58660      1.93519      6.48950        -0.004608     -0.005017     -0.001590
     -0.55416      1.96716      3.31739        -0.003100     -0.001759     -0.003560
      0.70898     -1.93058      8.20399        -0.010604      0.000669      0.000660
      0.73724     -1.92634     11.41343        -0.010774      0.000944     -0.002137
      0.84201     -5.00704      8.31196        -0.009195     -0.001784     -0.000655
      2.03065      0.24717      3.40054        -0.004301     -0.008124     -0.003389
      4.89874      1.87970      6.46607        -0.007732     -0.001307     -0.001174
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86534833 eV

  ML energy  without entropy=     -320.86534833  ML energy(sigma->0) =     -320.86534833

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.10702728 E(eV): -.32086535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1677  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31770   -14.29172   -14.03068     0.55981    -0.76856    -0.68146
  in kB     -28.51124   -28.45951   -27.93970     1.11478    -1.53046    -1.35701
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.511     -28.459     -27.940       1.115      -1.530      -1.357
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08516      0.24104      6.50685        -0.002810     -0.006533      0.001959
      0.58905     -3.92121      4.82082         0.043159      0.013434      0.008431
      1.76490     -3.18921      4.79347         0.051659     -0.000870      0.021970
      1.57779     -2.04100      4.83000         0.012989      0.000466      0.003551
     -1.69549      3.44438      8.73386         0.014845     -0.000986      0.006834
      2.35704     -3.46124      5.68204         0.009474     -0.000726      0.007523
     -5.06789     -1.71249      9.73551        -0.007156     -0.009318     -0.000930
     -4.24537     -3.35441      7.82597        -0.000596     -0.001641     -0.004437
     -3.37745     -0.84454      7.87878        -0.006257     -0.000195      0.003032
     -1.80039      0.16426      9.78295        -0.002825      0.006486     -0.002773
     -1.79070      1.37066      2.46494        -0.004537      0.001517      0.000561
     -1.75820      1.14132      7.33676        -0.007321     -0.000322     -0.005120
     -0.91169      1.81534      4.89694         0.000626      0.001761     -0.001356
     -0.80351      3.51008      6.93662         0.007215     -0.002452      0.001438
     -0.76739     -1.32330      7.80105        -0.005412      0.001693      0.001192
     -0.55035     -1.02683     11.86689        -0.005998      0.001758     -0.002899
     -0.38957     -4.51241      4.77529         0.042339      0.043447     -0.002855
      0.67395     -3.50132      7.70585        -0.008302     -0.000157      0.004068
      0.82086      5.57826      6.65561        -0.005453      0.005321     -0.006084
      0.78051      1.14805      2.90929        -0.003915     -0.005779      0.000064
      0.90024     -1.83214      9.81080        -0.002422      0.004362     -0.000490
      0.87307      1.43802      6.88050        -0.005858     -0.009536      0.002833
      1.46414     -4.94778      9.80482        -0.004339     -0.004033     -0.000679
      1.90568     -1.19774      7.46060        -0.003671     -0.005586     -0.002132
      1.77122     -0.39001      4.86296         0.005343     -0.003536     -0.000042
     -2.12276      1.08425     12.19920        -0.003344      0.004125     -0.002923
      2.05793     -1.31469     12.15272        -0.006142     -0.002879      0.001388
     -1.76945      5.89761      7.25178        -0.003948     -0.006184      0.000075
      3.36295      1.17396      3.38387        -0.003211     -0.004217     -0.002820
      3.66648      0.89735      6.60878        -0.002816     -0.002484      0.001166
      4.50438      3.40621      6.94883        -0.008176     -0.000325     -0.005110
     -4.64494     -1.81624      8.16645        -0.008463     -0.005535     -0.001291
     -1.90751     -0.23615      8.19416        -0.010957      0.003200     -0.002654
     -1.89941     -0.29117     11.35147        -0.008165      0.007231     -0.006373
     -0.69467      5.04333      6.39766        -0.005312     -0.005181     -0.003285
     -0.58662      1.93516      6.48949        -0.004616     -0.004994     -0.001580
     -0.55417      1.96715      3.31737        -0.003096     -0.001750     -0.003544
      0.70893     -1.93058      8.20399        -0.010593      0.000666      0.000652
      0.73718     -1.92634     11.41341        -0.010748      0.000939     -0.002128
      0.84196     -5.00705      8.31196        -0.009170     -0.001782     -0.000677
      2.03063      0.24712      3.40052        -0.004291     -0.008100     -0.003402
      4.89870      1.87969      6.46607        -0.007730     -0.001307     -0.001154
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86550328 eV

  ML energy  without entropy=     -320.86550328  ML energy(sigma->0) =     -320.86550328

      MLFF:  cpu time      0.0099: real time      0.0173
     LOOP+:  cpu time      0.0099: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.10876938 E(eV): -.32086550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1678  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31762   -14.29136   -14.02906     0.56097    -0.76793    -0.68179
  in kB     -28.51109   -28.45879   -27.93646     1.11707    -1.52919    -1.35768
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.511     -28.459     -27.936       1.117      -1.529      -1.358
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08514      0.24100      6.50686        -0.002815     -0.006513      0.001965
      0.58961     -3.92103      4.82093         0.043082      0.013364      0.008396
      1.76557     -3.18922      4.79375         0.051510     -0.000828      0.021912
      1.57847     -2.04098      4.83018         0.012936      0.000471      0.003533
     -1.69472      3.44433      8.73422         0.014814     -0.000974      0.006823
      2.35753     -3.46128      5.68243         0.009443     -0.000696      0.007511
     -5.06796     -1.71258      9.73550        -0.007141     -0.009295     -0.000927
     -4.24537     -3.35443      7.82593        -0.000581     -0.001636     -0.004418
     -3.37751     -0.84454      7.87881        -0.006240     -0.000188      0.003036
     -1.80042      0.16433      9.78292        -0.002794      0.006463     -0.002761
     -1.79074      1.37067      2.46494        -0.004519      0.001520      0.000550
     -1.75827      1.14131      7.33671        -0.007312     -0.000308     -0.005094
     -0.91169      1.81535      4.89693         0.000608      0.001761     -0.001350
     -0.80344      3.51005      6.93664         0.007204     -0.002439      0.001437
     -0.76745     -1.32328      7.80107        -0.005401      0.001695      0.001173
     -0.55041     -1.02682     11.86686        -0.005984      0.001745     -0.002876
     -0.38916     -4.51198      4.77527         0.042339      0.043202     -0.002871
      0.67387     -3.50132      7.70589        -0.008281     -0.000155      0.004051
      0.82080      5.57831      6.65555        -0.005452      0.005335     -0.006063
      0.78047      1.14800      2.90929        -0.003911     -0.005763      0.000065
      0.90022     -1.83210      9.81080        -0.002437      0.004350     -0.000490
      0.87301      1.43792      6.88053        -0.005856     -0.009516      0.002825
      1.46409     -4.94782      9.80481        -0.004366     -0.004035     -0.000676
      1.90565     -1.19779      7.46058        -0.003667     -0.005576     -0.002128
      1.77127     -0.39005      4.86296         0.005340     -0.003506     -0.000045
     -2.12279      1.08429     12.19917        -0.003306      0.004123     -0.002909
      2.05787     -1.31471     12.15273        -0.006118     -0.002877      0.001374
     -1.76949      5.89755      7.25178        -0.003961     -0.006180      0.000072
      3.36292      1.17392      3.38385        -0.003197     -0.004216     -0.002873
      3.66646      0.89732      6.60879        -0.002819     -0.002473      0.001209
      4.50430      3.40620      6.94878        -0.008152     -0.000323     -0.005090
     -4.64499     -1.81627      8.16644        -0.008434     -0.005521     -0.001284
     -1.90757     -0.23613      8.19414        -0.010924      0.003200     -0.002640
     -1.89946     -0.29113     11.35143        -0.008129      0.007220     -0.006345
     -0.69470      5.04330      6.39764        -0.005306     -0.005158     -0.003274
     -0.58665      1.93513      6.48948        -0.004623     -0.004971     -0.001570
     -0.55419      1.96714      3.31735        -0.003092     -0.001740     -0.003527
      0.70887     -1.93058      8.20399        -0.010581      0.000663      0.000644
      0.73712     -1.92633     11.41340        -0.010721      0.000934     -0.002120
      0.84191     -5.00706      8.31196        -0.009146     -0.001780     -0.000699
      2.03060      0.24708      3.40050        -0.004281     -0.008075     -0.003415
      4.89866      1.87968      6.46606        -0.007728     -0.001306     -0.001135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86565778 eV

  ML energy  without entropy=     -320.86565778  ML energy(sigma->0) =     -320.86565778

      MLFF:  cpu time      0.0100: real time      0.0143
     LOOP+:  cpu time      0.0100: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.11051081 E(eV): -.32086566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1679  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31755   -14.29099   -14.02744     0.56212    -0.76729    -0.68213
  in kB     -28.51094   -28.45806   -27.93324     1.11937    -1.52793    -1.35834
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.511     -28.458     -27.933       1.119      -1.528      -1.358
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08513      0.24096      6.50687        -0.002820     -0.006492      0.001971
      0.59017     -3.92086      4.82104         0.043006      0.013293      0.008361
      1.76624     -3.18923      4.79404         0.051362     -0.000787      0.021855
      1.57915     -2.04096      4.83037         0.012884      0.000476      0.003516
     -1.69395      3.44428      8.73457         0.014783     -0.000962      0.006812
      2.35803     -3.46132      5.68283         0.009411     -0.000666      0.007498
     -5.06803     -1.71267      9.73549        -0.007125     -0.009273     -0.000925
     -4.24538     -3.35445      7.82588        -0.000567     -0.001630     -0.004400
     -3.37757     -0.84454      7.87884        -0.006223     -0.000181      0.003040
     -1.80045      0.16439      9.78289        -0.002764      0.006440     -0.002749
     -1.79079      1.37069      2.46495        -0.004502      0.001522      0.000539
     -1.75834      1.14131      7.33666        -0.007303     -0.000294     -0.005068
     -0.91168      1.81537      4.89692         0.000590      0.001761     -0.001344
     -0.80336      3.51003      6.93665         0.007193     -0.002426      0.001437
     -0.76750     -1.32327      7.80108        -0.005391      0.001697      0.001154
     -0.55047     -1.02680     11.86684        -0.005970      0.001731     -0.002853
     -0.38874     -4.51155      4.77524         0.042339      0.042958     -0.002887
      0.67379     -3.50132      7.70593        -0.008260     -0.000154      0.004034
      0.82075      5.57836      6.65549        -0.005450      0.005350     -0.006042
      0.78043      1.14794      2.90929        -0.003906     -0.005747      0.000067
      0.90020     -1.83206      9.81079        -0.002453      0.004339     -0.000490
      0.87295      1.43783      6.88055        -0.005853     -0.009497      0.002816
      1.46405     -4.94786      9.80480        -0.004392     -0.004037     -0.000672
      1.90561     -1.19785      7.46056        -0.003663     -0.005565     -0.002124
      1.77133     -0.39008      4.86296         0.005337     -0.003476     -0.000047
     -2.12282      1.08433     12.19914        -0.003268      0.004121     -0.002895
      2.05781     -1.31474     12.15275        -0.006093     -0.002875      0.001361
     -1.76953      5.89749      7.25178        -0.003974     -0.006175      0.000070
      3.36288      1.17387      3.38382        -0.003183     -0.004215     -0.002924
      3.66643      0.89730      6.60880        -0.002822     -0.002462      0.001250
      4.50422      3.40620      6.94873        -0.008127     -0.000321     -0.005071
     -4.64503     -1.81630      8.16643        -0.008406     -0.005506     -0.001278
     -1.90763     -0.23611      8.19413        -0.010891      0.003201     -0.002626
     -1.89950     -0.29109     11.35140        -0.008093      0.007209     -0.006316
     -0.69473      5.04327      6.39762        -0.005301     -0.005135     -0.003262
     -0.58667      1.93511      6.48947        -0.004631     -0.004947     -0.001560
     -0.55421      1.96713      3.31733        -0.003089     -0.001731     -0.003511
      0.70881     -1.93057      8.20400        -0.010570      0.000661      0.000637
      0.73706     -1.92632     11.41339        -0.010695      0.000929     -0.002111
      0.84186     -5.00707      8.31195        -0.009122     -0.001778     -0.000721
      2.03058      0.24703      3.40048        -0.004272     -0.008051     -0.003427
      4.89861      1.87968      6.46605        -0.007726     -0.001305     -0.001116
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86581182 eV

  ML energy  without entropy=     -320.86581182  ML energy(sigma->0) =     -320.86581182

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.11225159 E(eV): -.32086581E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1680  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31747   -14.29062   -14.02583     0.56327    -0.76666    -0.68246
  in kB     -28.51079   -28.45733   -27.93004     1.12165    -1.52667    -1.35900
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.510     -28.457     -27.930       1.122      -1.527      -1.359
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08511      0.24093      6.50689        -0.002825     -0.006471      0.001977
      0.59074     -3.92068      4.82115         0.042929      0.013223      0.008326
      1.76692     -3.18925      4.79433         0.051214     -0.000746      0.021797
      1.57983     -2.04093      4.83056         0.012831      0.000481      0.003499
     -1.69317      3.44423      8.73493         0.014752     -0.000950      0.006801
      2.35852     -3.46136      5.68322         0.009380     -0.000636      0.007486
     -5.06810     -1.71276      9.73548        -0.007110     -0.009250     -0.000922
     -4.24539     -3.35446      7.82584        -0.000553     -0.001624     -0.004381
     -3.37763     -0.84455      7.87887        -0.006207     -0.000174      0.003044
     -1.80048      0.16445      9.78287        -0.002733      0.006417     -0.002737
     -1.79083      1.37070      2.46495        -0.004484      0.001524      0.000528
     -1.75842      1.14130      7.33661        -0.007293     -0.000280     -0.005042
     -0.91167      1.81539      4.89690         0.000572      0.001761     -0.001338
     -0.80329      3.51000      6.93667         0.007182     -0.002413      0.001437
     -0.76755     -1.32325      7.80109        -0.005380      0.001699      0.001136
     -0.55053     -1.02678     11.86681        -0.005956      0.001717     -0.002830
     -0.38833     -4.51113      4.77521         0.042338      0.042715     -0.002902
      0.67371     -3.50132      7.70597        -0.008238     -0.000153      0.004017
      0.82070      5.57842      6.65543        -0.005449      0.005365     -0.006021
      0.78039      1.14788      2.90929        -0.003902     -0.005731      0.000068
      0.90017     -1.83201      9.81079        -0.002469      0.004327     -0.000490
      0.87290      1.43774      6.88058        -0.005850     -0.009478      0.002808
      1.46401     -4.94789      9.80480        -0.004419     -0.004040     -0.000668
      1.90557     -1.19790      7.46053        -0.003658     -0.005555     -0.002120
      1.77138     -0.39012      4.86296         0.005333     -0.003446     -0.000050
     -2.12286      1.08437     12.19911        -0.003231      0.004119     -0.002881
      2.05775     -1.31477     12.15276        -0.006069     -0.002873      0.001347
     -1.76957      5.89743      7.25178        -0.003987     -0.006170      0.000068
      3.36285      1.17383      3.38379        -0.003169     -0.004214     -0.002976
      3.66640      0.89728      6.60881        -0.002824     -0.002451      0.001292
      4.50414      3.40620      6.94868        -0.008103     -0.000320     -0.005051
     -4.64508     -1.81633      8.16642        -0.008378     -0.005492     -0.001271
     -1.90769     -0.23609      8.19411        -0.010859      0.003202     -0.002612
     -1.89955     -0.29105     11.35136        -0.008057      0.007198     -0.006288
     -0.69476      5.04324      6.39760        -0.005295     -0.005112     -0.003251
     -0.58670      1.93508      6.48946        -0.004639     -0.004924     -0.001551
     -0.55423      1.96712      3.31731        -0.003085     -0.001721     -0.003495
      0.70875     -1.93057      8.20400        -0.010559      0.000658      0.000629
      0.73700     -1.92632     11.41338        -0.010668      0.000924     -0.002103
      0.84181     -5.00708      8.31195        -0.009097     -0.001776     -0.000743
      2.03056      0.24699      3.40046        -0.004263     -0.008026     -0.003440
      4.89857      1.87967      6.46605        -0.007723     -0.001304     -0.001098
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86596541 eV

  ML energy  without entropy=     -320.86596541  ML energy(sigma->0) =     -320.86596541

      MLFF:  cpu time      0.0099: real time      0.0165
     LOOP+:  cpu time      0.0099: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.11399170 E(eV): -.32086597E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1681  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31740   -14.29025   -14.02423     0.56441    -0.76603    -0.68279
  in kB     -28.51064   -28.45658   -27.92685     1.12393    -1.52541    -1.35967
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.510     -28.457     -27.927       1.124      -1.525      -1.360
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08509      0.24089      6.50690        -0.002830     -0.006451      0.001983
      0.59130     -3.92051      4.82126         0.042853      0.013152      0.008290
      1.76759     -3.18926      4.79461         0.051067     -0.000706      0.021739
      1.58051     -2.04091      4.83074         0.012779      0.000486      0.003482
     -1.69240      3.44417      8.73529         0.014722     -0.000938      0.006789
      2.35901     -3.46140      5.68361         0.009348     -0.000607      0.007473
     -5.06817     -1.71286      9.73547        -0.007095     -0.009227     -0.000920
     -4.24539     -3.35448      7.82580        -0.000540     -0.001618     -0.004363
     -3.37770     -0.84455      7.87890        -0.006190     -0.000167      0.003048
     -1.80050      0.16452      9.78284        -0.002703      0.006394     -0.002725
     -1.79088      1.37072      2.46496        -0.004467      0.001527      0.000517
     -1.75849      1.14130      7.33656        -0.007284     -0.000266     -0.005015
     -0.91167      1.81541      4.89689         0.000554      0.001760     -0.001332
     -0.80322      3.50998      6.93668         0.007172     -0.002400      0.001437
     -0.76760     -1.32323      7.80110        -0.005369      0.001700      0.001117
     -0.55058     -1.02677     11.86678        -0.005942      0.001704     -0.002807
     -0.38792     -4.51070      4.77518         0.042336      0.042473     -0.002918
      0.67363     -3.50132      7.70601        -0.008217     -0.000152      0.004000
      0.82064      5.57847      6.65537        -0.005448      0.005379     -0.006000
      0.78035      1.14783      2.90929        -0.003897     -0.005715      0.000069
      0.90015     -1.83197      9.81078        -0.002484      0.004316     -0.000490
      0.87284      1.43764      6.88061        -0.005847     -0.009459      0.002800
      1.46397     -4.94793      9.80479        -0.004445     -0.004042     -0.000664
      1.90554     -1.19796      7.46051        -0.003654     -0.005545     -0.002116
      1.77143     -0.39015      4.86296         0.005330     -0.003416     -0.000052
     -2.12289      1.08441     12.19908        -0.003193      0.004117     -0.002867
      2.05769     -1.31480     12.15277        -0.006045     -0.002871      0.001334
     -1.76961      5.89737      7.25178        -0.004000     -0.006166      0.000066
      3.36282      1.17379      3.38377        -0.003155     -0.004214     -0.003026
      3.66637      0.89725      6.60882        -0.002827     -0.002440      0.001333
      4.50406      3.40619      6.94863        -0.008078     -0.000318     -0.005031
     -4.64513     -1.81637      8.16642        -0.008350     -0.005477     -0.001264
     -1.90776     -0.23607      8.19410        -0.010826      0.003203     -0.002598
     -1.89959     -0.29101     11.35133        -0.008022      0.007186     -0.006259
     -0.69479      5.04321      6.39758        -0.005290     -0.005089     -0.003240
     -0.58673      1.93505      6.48945        -0.004646     -0.004900     -0.001541
     -0.55424      1.96711      3.31729        -0.003082     -0.001712     -0.003479
      0.70869     -1.93057      8.20401        -0.010547      0.000656      0.000621
      0.73694     -1.92631     11.41337        -0.010641      0.000920     -0.002094
      0.84175     -5.00709      8.31195        -0.009073     -0.001774     -0.000764
      2.03053      0.24694      3.40044        -0.004253     -0.008002     -0.003452
      4.89853      1.87966      6.46604        -0.007720     -0.001303     -0.001079
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86611855 eV

  ML energy  without entropy=     -320.86611855  ML energy(sigma->0) =     -320.86611855

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.11573116 E(eV): -.32086612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1682  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31728   -14.28987   -14.02264     0.56555    -0.76540    -0.68312
  in kB     -28.51041   -28.45582   -27.92368     1.12619    -1.52416    -1.36031
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.510     -28.456     -27.924       1.126      -1.524      -1.360
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08508      0.24085      6.50691        -0.002835     -0.006430      0.001988
      0.59186     -3.92033      4.82137         0.042776      0.013082      0.008255
      1.76826     -3.18927      4.79490         0.050920     -0.000667      0.021681
      1.58119     -2.04088      4.83093         0.012732      0.000490      0.003466
     -1.69163      3.44412      8.73564         0.014691     -0.000927      0.006778
      2.35951     -3.46144      5.68400         0.009317     -0.000578      0.007460
     -5.06824     -1.71295      9.73546        -0.007080     -0.009204     -0.000917
     -4.24540     -3.35449      7.82575        -0.000526     -0.001612     -0.004344
     -3.37776     -0.84455      7.87893        -0.006173     -0.000160      0.003052
     -1.80053      0.16458      9.78281        -0.002672      0.006370     -0.002713
     -1.79092      1.37073      2.46496        -0.004450      0.001529      0.000507
     -1.75856      1.14130      7.33651        -0.007274     -0.000252     -0.004989
     -0.91166      1.81542      4.89688         0.000536      0.001760     -0.001326
     -0.80315      3.50996      6.93669         0.007161     -0.002387      0.001436
     -0.76766     -1.32322      7.80111        -0.005358      0.001702      0.001098
     -0.55064     -1.02675     11.86675        -0.005928      0.001690     -0.002784
     -0.38750     -4.51028      4.77516         0.042333      0.042232     -0.002934
      0.67355     -3.50133      7.70605        -0.008196     -0.000151      0.003983
      0.82059      5.57852      6.65531        -0.005446      0.005393     -0.005979
      0.78032      1.14777      2.90929        -0.003893     -0.005699      0.000070
      0.90012     -1.83193      9.81078        -0.002499      0.004305     -0.000490
      0.87278      1.43755      6.88064        -0.005844     -0.009440      0.002791
      1.46393     -4.94797      9.80478        -0.004471     -0.004043     -0.000661
      1.90550     -1.19801      7.46049        -0.003654     -0.005534     -0.002114
      1.77148     -0.39019      4.86296         0.005326     -0.003386     -0.000055
     -2.12292      1.08445     12.19905        -0.003157      0.004114     -0.002853
      2.05763     -1.31483     12.15279        -0.006021     -0.002868      0.001321
     -1.76965      5.89731      7.25178        -0.004013     -0.006161      0.000063
      3.36279      1.17375      3.38374        -0.003141     -0.004213     -0.003076
      3.66635      0.89723      6.60884        -0.002830     -0.002429      0.001373
      4.50398      3.40619      6.94858        -0.008054     -0.000316     -0.005012
     -4.64518     -1.81640      8.16641        -0.008322     -0.005462     -0.001258
     -1.90782     -0.23606      8.19408        -0.010793      0.003203     -0.002584
     -1.89964     -0.29097     11.35129        -0.007986      0.007175     -0.006231
     -0.69482      5.04318      6.39756        -0.005284     -0.005065     -0.003228
     -0.58675      1.93502      6.48944        -0.004653     -0.004877     -0.001531
     -0.55426      1.96710      3.31727        -0.003078     -0.001702     -0.003463
      0.70863     -1.93056      8.20401        -0.010535      0.000653      0.000614
      0.73688     -1.92631     11.41335        -0.010615      0.000915     -0.002086
      0.84170     -5.00710      8.31194        -0.009048     -0.001771     -0.000785
      2.03051      0.24690      3.40042        -0.004244     -0.007977     -0.003464
      4.89849      1.87965      6.46603        -0.007718     -0.001302     -0.001061
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86627124 eV

  ML energy  without entropy=     -320.86627124  ML energy(sigma->0) =     -320.86627124

      MLFF:  cpu time      0.0112: real time      0.0124
     LOOP+:  cpu time      0.0112: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.11746997 E(eV): -.32086627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1683  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31721   -14.28948   -14.02105     0.56669    -0.76477    -0.68345
  in kB     -28.51026   -28.45505   -27.92053     1.12846    -1.52291    -1.36098
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.30 kB
  Total+kin.   -28.510     -28.455     -27.920       1.129      -1.523      -1.361
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08506      0.24081      6.50692        -0.002840     -0.006410      0.001994
      0.59242     -3.92016      4.82148         0.042700      0.013012      0.008220
      1.76893     -3.18928      4.79518         0.050774     -0.000628      0.021624
      1.58186     -2.04086      4.83111         0.012680      0.000495      0.003449
     -1.69085      3.44407      8.73600         0.014660     -0.000915      0.006766
      2.36000     -3.46147      5.68439         0.009286     -0.000549      0.007447
     -5.06831     -1.71304      9.73546        -0.007065     -0.009180     -0.000915
     -4.24540     -3.35451      7.82571        -0.000513     -0.001606     -0.004326
     -3.37782     -0.84455      7.87896        -0.006156     -0.000153      0.003056
     -1.80056      0.16464      9.78278        -0.002642      0.006347     -0.002701
     -1.79097      1.37075      2.46497        -0.004433      0.001531      0.000496
     -1.75863      1.14130      7.33646        -0.007265     -0.000238     -0.004963
     -0.91166      1.81544      4.89686         0.000519      0.001760     -0.001320
     -0.80308      3.50993      6.93671         0.007149     -0.002374      0.001436
     -0.76771     -1.32320      7.80113        -0.005347      0.001704      0.001080
     -0.55070     -1.02673     11.86672        -0.005914      0.001677     -0.002762
     -0.38709     -4.50986      4.77513         0.042330      0.041992     -0.002950
      0.67347     -3.50133      7.70609        -0.008175     -0.000150      0.003966
      0.82054      5.57857      6.65525        -0.005445      0.005407     -0.005958
      0.78028      1.14771      2.90929        -0.003888     -0.005683      0.000072
      0.90010     -1.83188      9.81077        -0.002515      0.004293     -0.000490
      0.87273      1.43746      6.88066        -0.005841     -0.009420      0.002783
      1.46388     -4.94801      9.80478        -0.004497     -0.004045     -0.000657
      1.90547     -1.19806      7.46047        -0.003650     -0.005523     -0.002109
      1.77153     -0.39022      4.86296         0.005322     -0.003357     -0.000057
     -2.12295      1.08449     12.19902        -0.003120      0.004112     -0.002839
      2.05757     -1.31485     12.15280        -0.005997     -0.002866      0.001307
     -1.76969      5.89724      7.25178        -0.004025     -0.006156      0.000061
      3.36276      1.17371      3.38371        -0.003127     -0.004212     -0.003126
      3.66632      0.89720      6.60885        -0.002833     -0.002418      0.001413
      4.50390      3.40619      6.94853        -0.008029     -0.000314     -0.004992
     -4.64522     -1.81643      8.16640        -0.008294     -0.005447     -0.001251
     -1.90788     -0.23604      8.19407        -0.010761      0.003204     -0.002570
     -1.89968     -0.29093     11.35126        -0.007951      0.007163     -0.006203
     -0.69485      5.04315      6.39755        -0.005279     -0.005042     -0.003217
     -0.58678      1.93499      6.48944        -0.004660     -0.004854     -0.001521
     -0.55428      1.96709      3.31725        -0.003075     -0.001693     -0.003447
      0.70857     -1.93056      8.20401        -0.010524      0.000650      0.000606
      0.73682     -1.92630     11.41334        -0.010588      0.000910     -0.002078
      0.84165     -5.00711      8.31194        -0.009024     -0.001769     -0.000806
      2.03048      0.24685      3.40041        -0.004235     -0.007953     -0.003475
      4.89844      1.87965      6.46603        -0.007715     -0.001302     -0.001042
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86642349 eV

  ML energy  without entropy=     -320.86642349  ML energy(sigma->0) =     -320.86642349

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.11920814 E(eV): -.32086642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1684  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31713   -14.28909   -14.01948     0.56782    -0.76414    -0.68379
  in kB     -28.51011   -28.45428   -27.91739     1.13072    -1.52166    -1.36165
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.510     -28.454     -27.917       1.131      -1.522      -1.362
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08504      0.24077      6.50693        -0.002845     -0.006390      0.001999
      0.59299     -3.91999      4.82159         0.042624      0.012942      0.008185
      1.76961     -3.18929      4.79547         0.050629     -0.000590      0.021566
      1.58253     -2.04083      4.83129         0.012629      0.000500      0.003432
     -1.69008      3.44402      8.73636         0.014630     -0.000904      0.006755
      2.36049     -3.46151      5.68479         0.009256     -0.000521      0.007434
     -5.06838     -1.71313      9.73545        -0.007050     -0.009157     -0.000912
     -4.24541     -3.35453      7.82567        -0.000499     -0.001600     -0.004308
     -3.37788     -0.84455      7.87899        -0.006140     -0.000146      0.003059
     -1.80058      0.16471      9.78276        -0.002612      0.006324     -0.002688
     -1.79101      1.37076      2.46498        -0.004416      0.001533      0.000486
     -1.75870      1.14129      7.33641        -0.007255     -0.000224     -0.004937
     -0.91165      1.81546      4.89685         0.000501      0.001760     -0.001314
     -0.80301      3.50991      6.93672         0.007138     -0.002361      0.001436
     -0.76776     -1.32318      7.80114        -0.005336      0.001705      0.001061
     -0.55076     -1.02671     11.86669        -0.005901      0.001663     -0.002739
     -0.38667     -4.50944      4.77510         0.042327      0.041752     -0.002967
      0.67339     -3.50133      7.70613        -0.008154     -0.000149      0.003949
      0.82048      5.57862      6.65519        -0.005444      0.005421     -0.005937
      0.78024      1.14766      2.90929        -0.003883     -0.005667      0.000073
      0.90008     -1.83184      9.81077        -0.002530      0.004282     -0.000490
      0.87267      1.43736      6.88069        -0.005839     -0.009400      0.002774
      1.46384     -4.94805      9.80477        -0.004523     -0.004047     -0.000654
      1.90543     -1.19812      7.46045        -0.003645     -0.005513     -0.002105
      1.77159     -0.39025      4.86296         0.005317     -0.003328     -0.000060
     -2.12298      1.08453     12.19900        -0.003084      0.004110     -0.002824
      2.05751     -1.31488     12.15281        -0.005973     -0.002863      0.001294
     -1.76972      5.89718      7.25178        -0.004038     -0.006151      0.000059
      3.36273      1.17367      3.38368        -0.003114     -0.004211     -0.003175
      3.66629      0.89718      6.60886        -0.002835     -0.002407      0.001452
      4.50382      3.40618      6.94848        -0.008005     -0.000312     -0.004973
     -4.64527     -1.81646      8.16640        -0.008266     -0.005432     -0.001244
     -1.90794     -0.23602      8.19405        -0.010728      0.003204     -0.002556
     -1.89973     -0.29089     11.35122        -0.007916      0.007152     -0.006174
     -0.69488      5.04312      6.39753        -0.005273     -0.005019     -0.003206
     -0.58680      1.93497      6.48943        -0.004665     -0.004831     -0.001511
     -0.55429      1.96708      3.31723        -0.003071     -0.001683     -0.003432
      0.70851     -1.93055      8.20402        -0.010512      0.000648      0.000598
      0.73676     -1.92630     11.41333        -0.010562      0.000905     -0.002069
      0.84160     -5.00712      8.31194        -0.009000     -0.001767     -0.000826
      2.03046      0.24681      3.40039        -0.004226     -0.007928     -0.003487
      4.89840      1.87964      6.46602        -0.007712     -0.001301     -0.001024
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86657529 eV

  ML energy  without entropy=     -320.86657529  ML energy(sigma->0) =     -320.86657529

      MLFF:  cpu time      0.0099: real time      0.0169
     LOOP+:  cpu time      0.0099: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.12094565 E(eV): -.32086658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1685  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31707   -14.28873   -14.01793     0.56892    -0.76349    -0.68411
  in kB     -28.51000   -28.45356   -27.91431     1.13291    -1.52036    -1.36228
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.510     -28.453     -27.914       1.133      -1.520      -1.362
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08503      0.24074      6.50694        -0.002849     -0.006371      0.002004
      0.59355     -3.91981      4.82170         0.042547      0.012872      0.008149
      1.77028     -3.18930      4.79576         0.050484     -0.000552      0.021508
      1.58321     -2.04081      4.83148         0.012577      0.000505      0.003416
     -1.68930      3.44397      8.73671         0.014599     -0.000893      0.006743
      2.36099     -3.46154      5.68518         0.009225     -0.000493      0.007421
     -5.06845     -1.71322      9.73544        -0.007035     -0.009134     -0.000910
     -4.24541     -3.35454      7.82563        -0.000486     -0.001594     -0.004289
     -3.37794     -0.84455      7.87902        -0.006123     -0.000139      0.003063
     -1.80061      0.16477      9.78273        -0.002582      0.006301     -0.002676
     -1.79105      1.37078      2.46498        -0.004399      0.001536      0.000476
     -1.75877      1.14129      7.33636        -0.007245     -0.000211     -0.004911
     -0.91164      1.81548      4.89684         0.000484      0.001760     -0.001308
     -0.80294      3.50988      6.93674         0.007127     -0.002349      0.001435
     -0.76782     -1.32317      7.80115        -0.005325      0.001707      0.001043
     -0.55082     -1.02670     11.86667        -0.005887      0.001650     -0.002717
     -0.38625     -4.50902      4.77507         0.042331      0.041525     -0.002990
      0.67330     -3.50133      7.70617        -0.008132     -0.000148      0.003932
      0.82043      5.57868      6.65513        -0.005442      0.005434     -0.005916
      0.78020      1.14760      2.90930        -0.003879     -0.005650      0.000074
      0.90005     -1.83180      9.81076        -0.002545      0.004270     -0.000490
      0.87261      1.43727      6.88072        -0.005838     -0.009379      0.002766
      1.46380     -4.94809      9.80476        -0.004548     -0.004048     -0.000651
      1.90540     -1.19817      7.46043        -0.003640     -0.005502     -0.002101
      1.77164     -0.39029      4.86296         0.005313     -0.003300     -0.000062
     -2.12302      1.08457     12.19897        -0.003047      0.004108     -0.002810
      2.05745     -1.31491     12.15283        -0.005949     -0.002861      0.001281
     -1.76976      5.89712      7.25178        -0.004058     -0.006156      0.000064
      3.36270      1.17363      3.38365        -0.003100     -0.004210     -0.003223
      3.66626      0.89715      6.60887        -0.002838     -0.002396      0.001491
      4.50374      3.40618      6.94844        -0.007980     -0.000310     -0.004953
     -4.64532     -1.81649      8.16639        -0.008238     -0.005417     -0.001238
     -1.90800     -0.23600      8.19404        -0.010695      0.003205     -0.002542
     -1.89977     -0.29085     11.35119        -0.007881      0.007140     -0.006146
     -0.69491      5.04310      6.39751        -0.005268     -0.004995     -0.003195
     -0.58683      1.93494      6.48942        -0.004671     -0.004808     -0.001501
     -0.55431      1.96707      3.31721        -0.003068     -0.001673     -0.003416
      0.70845     -1.93055      8.20402        -0.010500      0.000645      0.000591
      0.73670     -1.92629     11.41332        -0.010535      0.000901     -0.002061
      0.84155     -5.00713      8.31193        -0.008976     -0.001765     -0.000846
      2.03044      0.24676      3.40037        -0.004217     -0.007904     -0.003498
      4.89836      1.87963      6.46602        -0.007710     -0.001300     -0.001005
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86672665 eV

  ML energy  without entropy=     -320.86672665  ML energy(sigma->0) =     -320.86672665

      MLFF:  cpu time      0.0100: real time      0.0144
     LOOP+:  cpu time      0.0100: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.12268252 E(eV): -.32086673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1686  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31699   -14.28833   -14.01638     0.57005    -0.76287    -0.68444
  in kB     -28.50984   -28.45277   -27.91121     1.13516    -1.51912    -1.36295
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.510     -28.453     -27.911       1.135      -1.519      -1.363
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08501      0.24070      6.50695        -0.002853     -0.006351      0.002008
      0.59411     -3.91964      4.82181         0.042474      0.012804      0.008114
      1.77095     -3.18931      4.79604         0.050340     -0.000515      0.021450
      1.58388     -2.04078      4.83166         0.012526      0.000509      0.003399
     -1.68853      3.44392      8.73707         0.014569     -0.000881      0.006731
      2.36148     -3.46157      5.68557         0.009195     -0.000465      0.007408
     -5.06852     -1.71331      9.73543        -0.007020     -0.009110     -0.000907
     -4.24542     -3.35456      7.82558        -0.000473     -0.001588     -0.004271
     -3.37800     -0.84456      7.87905        -0.006106     -0.000132      0.003067
     -1.80064      0.16483      9.78270        -0.002552      0.006278     -0.002664
     -1.79110      1.37079      2.46499        -0.004382      0.001538      0.000466
     -1.75885      1.14129      7.33631        -0.007235     -0.000197     -0.004885
     -0.91164      1.81549      4.89683         0.000467      0.001760     -0.001302
     -0.80287      3.50986      6.93675         0.007116     -0.002336      0.001435
     -0.76787     -1.32315      7.80116        -0.005314      0.001708      0.001025
     -0.55088     -1.02668     11.86664        -0.005873      0.001637     -0.002694
     -0.38583     -4.50860      4.77504         0.042324      0.041286     -0.003007
      0.67322     -3.50133      7.70621        -0.008111     -0.000147      0.003915
      0.82038      5.57873      6.65507        -0.005441      0.005448     -0.005895
      0.78016      1.14754      2.90930        -0.003874     -0.005634      0.000075
      0.90003     -1.83176      9.81076        -0.002560      0.004258     -0.000490
      0.87255      1.43718      6.88075        -0.005836     -0.009359      0.002757
      1.46375     -4.94813      9.80476        -0.004573     -0.004049     -0.000649
      1.90536     -1.19823      7.46041        -0.003635     -0.005492     -0.002097
      1.77169     -0.39032      4.86296         0.005308     -0.003271     -0.000065
     -2.12305      1.08461     12.19894        -0.003012      0.004105     -0.002796
      2.05739     -1.31494     12.15284        -0.005925     -0.002858      0.001267
     -1.76980      5.89706      7.25178        -0.004071     -0.006151      0.000062
      3.36267      1.17359      3.38362        -0.003087     -0.004209     -0.003271
      3.66624      0.89713      6.60889        -0.002840     -0.002385      0.001530
      4.50366      3.40618      6.94839        -0.007956     -0.000308     -0.004934
     -4.64536     -1.81652      8.16638        -0.008211     -0.005402     -0.001231
     -1.90806     -0.23598      8.19402        -0.010663      0.003205     -0.002528
     -1.89982     -0.29081     11.35115        -0.007846      0.007128     -0.006118
     -0.69494      5.04307      6.39749        -0.005263     -0.004972     -0.003183
     -0.58686      1.93491      6.48941        -0.004676     -0.004786     -0.001491
     -0.55433      1.96706      3.31719        -0.003065     -0.001664     -0.003400
      0.70839     -1.93055      8.20402        -0.010488      0.000642      0.000583
      0.73664     -1.92629     11.41331        -0.010509      0.000896     -0.002053
      0.84150     -5.00714      8.31193        -0.008952     -0.001763     -0.000866
      2.03041      0.24672      3.40035        -0.004209     -0.007880     -0.003509
      4.89831      1.87962      6.46601        -0.007707     -0.001299     -0.000987
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86687757 eV

  ML energy  without entropy=     -320.86687757  ML energy(sigma->0) =     -320.86687757

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.12441875 E(eV): -.32086688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1687  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31691   -14.28793   -14.01483     0.57117    -0.76224    -0.68478
  in kB     -28.50968   -28.45197   -27.90813     1.13739    -1.51787    -1.36362
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.509     -28.452     -27.908       1.137      -1.518      -1.364
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08499      0.24066      6.50697        -0.002858     -0.006331      0.002013
      0.59468     -3.91947      4.82192         0.042401      0.012736      0.008079
      1.77162     -3.18932      4.79633         0.050196     -0.000478      0.021392
      1.58455     -2.04076      4.83184         0.012476      0.000514      0.003382
     -1.68775      3.44388      8.73743         0.014538     -0.000870      0.006719
      2.36197     -3.46160      5.68597         0.009164     -0.000438      0.007395
     -5.06859     -1.71340      9.73542        -0.007005     -0.009087     -0.000905
     -4.24542     -3.35457      7.82554        -0.000461     -0.001582     -0.004253
     -3.37806     -0.84456      7.87908        -0.006090     -0.000125      0.003071
     -1.80066      0.16490      9.78268        -0.002523      0.006256     -0.002652
     -1.79114      1.37081      2.46499        -0.004366      0.001540      0.000456
     -1.75892      1.14129      7.33626        -0.007225     -0.000183     -0.004859
     -0.91163      1.81551      4.89681         0.000450      0.001759     -0.001296
     -0.80280      3.50984      6.93677         0.007105     -0.002323      0.001434
     -0.76792     -1.32313      7.80117        -0.005303      0.001710      0.001007
     -0.55094     -1.02666     11.86661        -0.005859      0.001623     -0.002672
     -0.38542     -4.50818      4.77501         0.042316      0.041049     -0.003024
      0.67314     -3.50133      7.70625        -0.008090     -0.000146      0.003898
      0.82032      5.57878      6.65501        -0.005439      0.005461     -0.005874
      0.78012      1.14749      2.90930        -0.003869     -0.005617      0.000077
      0.90000     -1.83171      9.81075        -0.002575      0.004247     -0.000490
      0.87249      1.43708      6.88077        -0.005835     -0.009338      0.002749
      1.46371     -4.94817      9.80475        -0.004597     -0.004051     -0.000646
      1.90532     -1.19828      7.46039        -0.003631     -0.005481     -0.002092
      1.77174     -0.39036      4.86296         0.005304     -0.003243     -0.000067
     -2.12308      1.08465     12.19891        -0.002976      0.004103     -0.002782
      2.05733     -1.31497     12.15285        -0.005901     -0.002855      0.001254
     -1.76984      5.89700      7.25178        -0.004083     -0.006147      0.000060
      3.36263      1.17354      3.38359        -0.003073     -0.004208     -0.003318
      3.66621      0.89711      6.60890        -0.002843     -0.002374      0.001568
      4.50358      3.40617      6.94834        -0.007932     -0.000306     -0.004914
     -4.64541     -1.81655      8.16638        -0.008183     -0.005387     -0.001225
     -1.90812     -0.23597      8.19401        -0.010630      0.003205     -0.002513
     -1.89986     -0.29077     11.35112        -0.007811      0.007117     -0.006089
     -0.69497      5.04304      6.39747        -0.005258     -0.004948     -0.003172
     -0.58688      1.93488      6.48940        -0.004681     -0.004763     -0.001481
     -0.55435      1.96705      3.31717        -0.003062     -0.001654     -0.003385
      0.70833     -1.93054      8.20403        -0.010476      0.000639      0.000575
      0.73658     -1.92628     11.41330        -0.010483      0.000891     -0.002044
      0.84145     -5.00715      8.31192        -0.008928     -0.001761     -0.000886
      2.03039      0.24667      3.40033        -0.004200     -0.007856     -0.003520
      4.89827      1.87962      6.46600        -0.007705     -0.001298     -0.000968
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86702805 eV

  ML energy  without entropy=     -320.86702805  ML energy(sigma->0) =     -320.86702805

      MLFF:  cpu time      0.0099: real time      0.0167
     LOOP+:  cpu time      0.0099: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.12615434 E(eV): -.32086703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1688  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31683   -14.28753   -14.01329     0.57229    -0.76161    -0.68511
  in kB     -28.50952   -28.45117   -27.90507     1.13961    -1.51663    -1.36429
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.509     -28.451     -27.905       1.140      -1.517      -1.364
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08498      0.24062      6.50698        -0.002862     -0.006312      0.002017
      0.59524     -3.91930      4.82202         0.042326      0.012667      0.008043
      1.77229     -3.18932      4.79661         0.050053     -0.000441      0.021334
      1.58522     -2.04073      4.83202         0.012426      0.000518      0.003365
     -1.68698      3.44383      8.73779         0.014508     -0.000860      0.006707
      2.36246     -3.46163      5.68636         0.009134     -0.000411      0.007382
     -5.06866     -1.71349      9.73541        -0.006990     -0.009063     -0.000902
     -4.24543     -3.35459      7.82550        -0.000448     -0.001576     -0.004234
     -3.37812     -0.84456      7.87911        -0.006073     -0.000118      0.003074
     -1.80069      0.16496      9.78265        -0.002493      0.006233     -0.002640
     -1.79119      1.37082      2.46500        -0.004349      0.001542      0.000446
     -1.75899      1.14128      7.33621        -0.007215     -0.000169     -0.004833
     -0.91163      1.81553      4.89680         0.000433      0.001759     -0.001290
     -0.80273      3.50981      6.93678         0.007094     -0.002311      0.001433
     -0.76798     -1.32312      7.80118        -0.005292      0.001711      0.000989
     -0.55099     -1.02665     11.86658        -0.005845      0.001610     -0.002649
     -0.38499     -4.50777      4.77498         0.042310      0.040814     -0.003042
      0.67306     -3.50134      7.70629        -0.008069     -0.000145      0.003882
      0.82027      5.57884      6.65495        -0.005437      0.005474     -0.005853
      0.78009      1.14743      2.90930        -0.003864     -0.005601      0.000078
      0.89998     -1.83167      9.81075        -0.002589      0.004235     -0.000490
      0.87244      1.43699      6.88080        -0.005834     -0.009317      0.002740
      1.46366     -4.94821      9.80474        -0.004621     -0.004052     -0.000644
      1.90529     -1.19834      7.46037        -0.003626     -0.005471     -0.002088
      1.77180     -0.39039      4.86296         0.005299     -0.003215     -0.000069
     -2.12311      1.08469     12.19888        -0.002941      0.004100     -0.002768
      2.05727     -1.31500     12.15287        -0.005877     -0.002852      0.001241
     -1.76988      5.89694      7.25179        -0.004096     -0.006143      0.000059
      3.36260      1.17350      3.38356        -0.003060     -0.004207     -0.003365
      3.66618      0.89708      6.60892        -0.002846     -0.002364      0.001605
      4.50350      3.40617      6.94829        -0.007907     -0.000304     -0.004895
     -4.64546     -1.81658      8.16637        -0.008156     -0.005371     -0.001218
     -1.90818     -0.23595      8.19399        -0.010598      0.003206     -0.002499
     -1.89991     -0.29073     11.35108        -0.007776      0.007105     -0.006061
     -0.69500      5.04301      6.39746        -0.005253     -0.004925     -0.003160
     -0.58691      1.93486      6.48939        -0.004685     -0.004740     -0.001471
     -0.55436      1.96704      3.31716        -0.003058     -0.001644     -0.003369
      0.70828     -1.93054      8.20403        -0.010464      0.000637      0.000568
      0.73652     -1.92628     11.41328        -0.010456      0.000886     -0.002036
      0.84140     -5.00716      8.31192        -0.008905     -0.001759     -0.000905
      2.03036      0.24663      3.40031        -0.004192     -0.007832     -0.003530
      4.89822      1.87961      6.46600        -0.007702     -0.001297     -0.000950
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86717810 eV

  ML energy  without entropy=     -320.86717810  ML energy(sigma->0) =     -320.86717810

      MLFF:  cpu time      0.0099: real time      0.0154
     LOOP+:  cpu time      0.0099: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.12788929 E(eV): -.32086718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1689  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31676   -14.28712   -14.01177     0.57340    -0.76099    -0.68545
  in kB     -28.50937   -28.45036   -27.90203     1.14183    -1.51538    -1.36495
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.509     -28.450     -27.902       1.142      -1.515      -1.365
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08496      0.24059      6.50699        -0.002866     -0.006293      0.002022
      0.59581     -3.91913      4.82213         0.042249      0.012597      0.008007
      1.77296     -3.18933      4.79690         0.049912     -0.000405      0.021276
      1.58589     -2.04070      4.83221         0.012376      0.000522      0.003349
     -1.68620      3.44378      8.73814         0.014477     -0.000849      0.006695
      2.36295     -3.46165      5.68676         0.009105     -0.000384      0.007369
     -5.06873     -1.71358      9.73540        -0.006975     -0.009039     -0.000900
     -4.24543     -3.35461      7.82545        -0.000436     -0.001569     -0.004216
     -3.37818     -0.84456      7.87914        -0.006057     -0.000111      0.003078
     -1.80072      0.16502      9.78262        -0.002464      0.006210     -0.002628
     -1.79123      1.37084      2.46500        -0.004333      0.001544      0.000436
     -1.75906      1.14128      7.33616        -0.007205     -0.000156     -0.004807
     -0.91162      1.81555      4.89679         0.000416      0.001759     -0.001284
     -0.80266      3.50979      6.93679         0.007082     -0.002298      0.001433
     -0.76803     -1.32310      7.80119        -0.005281      0.001713      0.000971
     -0.55105     -1.02663     11.86656        -0.005832      0.001597     -0.002627
     -0.38457     -4.50735      4.77495         0.042305      0.040582     -0.003060
      0.67298     -3.50134      7.70633        -0.008048     -0.000144      0.003865
      0.82021      5.57889      6.65489        -0.005436      0.005487     -0.005832
      0.78005      1.14738      2.90930        -0.003860     -0.005584      0.000079
      0.89995     -1.83163      9.81074        -0.002604      0.004224     -0.000490
      0.87238      1.43690      6.88083        -0.005832     -0.009297      0.002732
      1.46362     -4.94825      9.80474        -0.004645     -0.004053     -0.000641
      1.90525     -1.19839      7.46035        -0.003621     -0.005460     -0.002083
      1.77185     -0.39042      4.86296         0.005294     -0.003188     -0.000072
     -2.12314      1.08474     12.19886        -0.002906      0.004098     -0.002755
      2.05721     -1.31502     12.15288        -0.005854     -0.002849      0.001228
     -1.76992      5.89688      7.25179        -0.004109     -0.006139      0.000059
      3.36257      1.17346      3.38353        -0.003047     -0.004206     -0.003411
      3.66615      0.89706      6.60893        -0.002848     -0.002353      0.001643
      4.50343      3.40617      6.94824        -0.007883     -0.000302     -0.004875
     -4.64550     -1.81661      8.16636        -0.008129     -0.005355     -0.001212
     -1.90824     -0.23593      8.19398        -0.010565      0.003206     -0.002485
     -1.89995     -0.29069     11.35105        -0.007741      0.007093     -0.006033
     -0.69503      5.04298      6.39744        -0.005248     -0.004902     -0.003149
     -0.58693      1.93483      6.48938        -0.004690     -0.004718     -0.001461
     -0.55438      1.96703      3.31714        -0.003055     -0.001634     -0.003353
      0.70822     -1.93054      8.20403        -0.010452      0.000634      0.000560
      0.73646     -1.92627     11.41327        -0.010430      0.000882     -0.002028
      0.84135     -5.00717      8.31191        -0.008881     -0.001756     -0.000925
      2.03034      0.24658      3.40029        -0.004184     -0.007808     -0.003541
      4.89818      1.87960      6.46599        -0.007700     -0.001296     -0.000932
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86732771 eV

  ML energy  without entropy=     -320.86732771  ML energy(sigma->0) =     -320.86732771

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.12962360 E(eV): -.32086733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1690  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31668   -14.28672   -14.01025     0.57451    -0.76036    -0.68578
  in kB     -28.50921   -28.44955   -27.89901     1.14403    -1.51413    -1.36561
  external pressure =      -28.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.29 kB
  Total+kin.   -28.509     -28.449     -27.899       1.144      -1.514      -1.366
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08494      0.24055      6.50700        -0.002870     -0.006273      0.002026
      0.59637     -3.91896      4.82224         0.042172      0.012527      0.007972
      1.77363     -3.18934      4.79718         0.049770     -0.000369      0.021218
      1.58655     -2.04068      4.83239         0.012327      0.000526      0.003333
     -1.68543      3.44373      8.73850         0.014447     -0.000838      0.006683
      2.36344     -3.46168      5.68715         0.009075     -0.000357      0.007356
     -5.06880     -1.71367      9.73539        -0.006960     -0.009016     -0.000897
     -4.24544     -3.35462      7.82541        -0.000423     -0.001563     -0.004198
     -3.37825     -0.84456      7.87917        -0.006040     -0.000104      0.003082
     -1.80074      0.16508      9.78260        -0.002434      0.006187     -0.002616
     -1.79127      1.37085      2.46500        -0.004317      0.001546      0.000427
     -1.75913      1.14128      7.33611        -0.007194     -0.000142     -0.004782
     -0.91162      1.81556      4.89677         0.000400      0.001759     -0.001278
     -0.80259      3.50977      6.93681         0.007071     -0.002285      0.001432
     -0.76808     -1.32308      7.80120        -0.005270      0.001714      0.000953
     -0.55111     -1.02661     11.86653        -0.005818      0.001584     -0.002605
     -0.38415     -4.50694      4.77492         0.042300      0.040352     -0.003078
      0.67290     -3.50134      7.70636        -0.008027     -0.000143      0.003848
      0.82016      5.57895      6.65484        -0.005434      0.005500     -0.005811
      0.78001      1.14732      2.90930        -0.003855     -0.005568      0.000080
      0.89993     -1.83159      9.81074        -0.002619      0.004212     -0.000490
      0.87232      1.43680      6.88086        -0.005830     -0.009276      0.002723
      1.46357     -4.94829      9.80473        -0.004668     -0.004053     -0.000638
      1.90521     -1.19845      7.46033        -0.003617     -0.005449     -0.002079
      1.77190     -0.39045      4.86296         0.005288     -0.003160     -0.000074
     -2.12317      1.08478     12.19883        -0.002871      0.004095     -0.002741
      2.05715     -1.31505     12.15289        -0.005830     -0.002846      0.001215
     -1.76996      5.89682      7.25179        -0.004123     -0.006136      0.000058
      3.36254      1.17342      3.38349        -0.003034     -0.004205     -0.003457
      3.66612      0.89703      6.60895        -0.002851     -0.002342      0.001679
      4.50335      3.40616      6.94819        -0.007859     -0.000300     -0.004856
     -4.64555     -1.81664      8.16635        -0.008102     -0.005340     -0.001205
     -1.90830     -0.23591      8.19397        -0.010533      0.003207     -0.002471
     -1.90000     -0.29065     11.35101        -0.007707      0.007081     -0.006005
     -0.69506      5.04295      6.39742        -0.005243     -0.004878     -0.003137
     -0.58696      1.93480      6.48938        -0.004695     -0.004695     -0.001452
     -0.55440      1.96702      3.31712        -0.003052     -0.001624     -0.003338
      0.70816     -1.93053      8.20404        -0.010439      0.000631      0.000553
      0.73640     -1.92627     11.41326        -0.010404      0.000877     -0.002020
      0.84130     -5.00718      8.31191        -0.008858     -0.001754     -0.000944
      2.03032      0.24654      3.40027        -0.004175     -0.007784     -0.003551
      4.89814      1.87960      6.46599        -0.007697     -0.001295     -0.000913
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86747689 eV

  ML energy  without entropy=     -320.86747689  ML energy(sigma->0) =     -320.86747689

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.13135728 E(eV): -.32086748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1691  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31660   -14.28631   -14.00874     0.57561    -0.75974    -0.68611
  in kB     -28.50906   -28.44874   -27.89601     1.14622    -1.51288    -1.36627
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -28.509     -28.449     -27.896       1.146      -1.513      -1.366
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08493      0.24051      6.50701        -0.002875     -0.006254      0.002030
      0.59694     -3.91879      4.82235         0.042095      0.012458      0.007936
      1.77430     -3.18934      4.79747         0.049629     -0.000334      0.021160
      1.58722     -2.04065      4.83257         0.012278      0.000529      0.003316
     -1.68465      3.44369      8.73886         0.014417     -0.000827      0.006671
      2.36393     -3.46170      5.68754         0.009045     -0.000331      0.007342
     -5.06887     -1.71377      9.73538        -0.006945     -0.008992     -0.000895
     -4.24544     -3.35464      7.82537        -0.000411     -0.001557     -0.004180
     -3.37831     -0.84456      7.87920        -0.006024     -0.000097      0.003085
     -1.80077      0.16515      9.78257        -0.002405      0.006164     -0.002604
     -1.79132      1.37087      2.46501        -0.004301      0.001548      0.000417
     -1.75921      1.14128      7.33606        -0.007184     -0.000129     -0.004756
     -0.91161      1.81558      4.89676         0.000383      0.001758     -0.001272
     -0.80252      3.50974      6.93682         0.007060     -0.002273      0.001431
     -0.76813     -1.32306      7.80121        -0.005259      0.001715      0.000936
     -0.55117     -1.02660     11.86650        -0.005804      0.001571     -0.002582
     -0.38373     -4.50653      4.77489         0.042294      0.040122     -0.003098
      0.67282     -3.50134      7.70640        -0.008007     -0.000142      0.003831
      0.82010      5.57900      6.65478        -0.005433      0.005513     -0.005791
      0.77997      1.14726      2.90930        -0.003850     -0.005551      0.000082
      0.89990     -1.83154      9.81073        -0.002633      0.004200     -0.000490
      0.87226      1.43671      6.88088        -0.005828     -0.009255      0.002715
      1.46352     -4.94833      9.80472        -0.004691     -0.004054     -0.000636
      1.90518     -1.19850      7.46030        -0.003613     -0.005438     -0.002074
      1.77196     -0.39049      4.86296         0.005283     -0.003133     -0.000076
     -2.12320      1.08482     12.19880        -0.002836      0.004092     -0.002727
      2.05709     -1.31508     12.15290        -0.005807     -0.002843      0.001202
     -1.77001      5.89676      7.25179        -0.004137     -0.006134      0.000058
      3.36251      1.17338      3.38346        -0.003021     -0.004204     -0.003503
      3.66609      0.89701      6.60896        -0.002854     -0.002332      0.001716
      4.50327      3.40616      6.94814        -0.007835     -0.000298     -0.004836
     -4.64560     -1.81667      8.16635        -0.008075     -0.005324     -0.001199
     -1.90836     -0.23589      8.19395        -0.010500      0.003207     -0.002457
     -1.90004     -0.29061     11.35098        -0.007673      0.007069     -0.005976
     -0.69509      5.04293      6.39740        -0.005239     -0.004855     -0.003126
     -0.58699      1.93478      6.48937        -0.004699     -0.004672     -0.001442
     -0.55442      1.96701      3.31710        -0.003049     -0.001614     -0.003322
      0.70810     -1.93053      8.20404        -0.010427      0.000628      0.000545
      0.73634     -1.92626     11.41325        -0.010377      0.000873     -0.002012
      0.84125     -5.00719      8.31190        -0.008835     -0.001752     -0.000963
      2.03029      0.24649      3.40025        -0.004167     -0.007761     -0.003561
      4.89809      1.87959      6.46598        -0.007694     -0.001293     -0.000895
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86762564 eV

  ML energy  without entropy=     -320.86762564  ML energy(sigma->0) =     -320.86762564

      MLFF:  cpu time      0.0140: real time      0.0202
     LOOP+:  cpu time      0.0140: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.13309033 E(eV): -.32086763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1692  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31652   -14.28590   -14.00724     0.57670    -0.75911    -0.68644
  in kB     -28.50890   -28.44792   -27.89303     1.14840    -1.51164    -1.36693
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -28.509     -28.448     -27.893       1.148      -1.512      -1.367
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08491      0.24047      6.50703        -0.002879     -0.006235      0.002034
      0.59750     -3.91862      4.82245         0.042021      0.012389      0.007900
      1.77497     -3.18935      4.79775         0.049488     -0.000299      0.021102
      1.58789     -2.04062      4.83275         0.012229      0.000533      0.003300
     -1.68387      3.44364      8.73922         0.014387     -0.000817      0.006659
      2.36442     -3.46172      5.68794         0.009016     -0.000305      0.007329
     -5.06894     -1.71386      9.73537        -0.006930     -0.008968     -0.000892
     -4.24545     -3.35465      7.82533        -0.000400     -0.001551     -0.004162
     -3.37837     -0.84456      7.87923        -0.006007     -0.000089      0.003089
     -1.80079      0.16521      9.78254        -0.002376      0.006142     -0.002592
     -1.79136      1.37088      2.46501        -0.004285      0.001550      0.000408
     -1.75928      1.14128      7.33602        -0.007173     -0.000116     -0.004730
     -0.91161      1.81560      4.89675         0.000367      0.001758     -0.001266
     -0.80244      3.50972      6.93684         0.007048     -0.002260      0.001430
     -0.76819     -1.32305      7.80122        -0.005248      0.001717      0.000918
     -0.55123     -1.02658     11.86648        -0.005790      0.001558     -0.002560
     -0.38330     -4.50612      4.77486         0.042287      0.039893     -0.003117
      0.67274     -3.50134      7.70644        -0.007986     -0.000141      0.003815
      0.82005      5.57906      6.65472        -0.005431      0.005526     -0.005770
      0.77993      1.14721      2.90930        -0.003845     -0.005534      0.000083
      0.89987     -1.83150      9.81073        -0.002648      0.004189     -0.000490
      0.87220      1.43662      6.88091        -0.005825     -0.009235      0.002707
      1.46348     -4.94838      9.80472        -0.004713     -0.004054     -0.000633
      1.90514     -1.19856      7.46028        -0.003608     -0.005427     -0.002069
      1.77201     -0.39052      4.86296         0.005277     -0.003106     -0.000078
     -2.12323      1.08486     12.19877        -0.002802      0.004089     -0.002713
      2.05703     -1.31511     12.15292        -0.005784     -0.002840      0.001189
     -1.77005      5.89669      7.25179        -0.004151     -0.006131      0.000059
      3.36248      1.17333      3.38343        -0.003008     -0.004203     -0.003547
      3.66607      0.89699      6.60898        -0.002856     -0.002321      0.001752
      4.50319      3.40616      6.94809        -0.007811     -0.000296     -0.004817
     -4.64564     -1.81670      8.16634        -0.008048     -0.005308     -0.001193
     -1.90842     -0.23588      8.19394        -0.010468      0.003207     -0.002444
     -1.90009     -0.29057     11.35094        -0.007638      0.007057     -0.005948
     -0.69512      5.04290      6.39738        -0.005234     -0.004832     -0.003114
     -0.58701      1.93475      6.48936        -0.004704     -0.004649     -0.001432
     -0.55443      1.96700      3.31708        -0.003046     -0.001604     -0.003307
      0.70804     -1.93053      8.20404        -0.010414      0.000625      0.000537
      0.73628     -1.92626     11.41324        -0.010351      0.000868     -0.002003
      0.84119     -5.00720      8.31190        -0.008812     -0.001750     -0.000982
      2.03027      0.24645      3.40023        -0.004159     -0.007737     -0.003571
      4.89805      1.87958      6.46597        -0.007691     -0.001292     -0.000877
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86777396 eV

  ML energy  without entropy=     -320.86777396  ML energy(sigma->0) =     -320.86777396

      MLFF:  cpu time      0.0179: real time      0.0180
     LOOP+:  cpu time      0.0179: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.13482275 E(eV): -.32086777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1693  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31645   -14.28550   -14.00576     0.57780    -0.75849    -0.68677
  in kB     -28.50875   -28.44712   -27.89006     1.15058    -1.51039    -1.36758
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -28.508     -28.447     -27.890       1.151      -1.510      -1.367
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08489      0.24044      6.50704        -0.002883     -0.006216      0.002037
      0.59807     -3.91845      4.82256         0.041947      0.012322      0.007864
      1.77563     -3.18936      4.79804         0.049349     -0.000266      0.021044
      1.58855     -2.04059      4.83293         0.012181      0.000537      0.003284
     -1.68310      3.44360      8.73958         0.014357     -0.000806      0.006647
      2.36491     -3.46174      5.68833         0.008987     -0.000279      0.007315
     -5.06901     -1.71395      9.73537        -0.006915     -0.008943     -0.000890
     -4.24545     -3.35467      7.82528        -0.000388     -0.001544     -0.004144
     -3.37843     -0.84457      7.87926        -0.005991     -0.000082      0.003092
     -1.80082      0.16527      9.78252        -0.002347      0.006119     -0.002580
     -1.79141      1.37090      2.46502        -0.004269      0.001552      0.000399
     -1.75935      1.14127      7.33597        -0.007162     -0.000102     -0.004705
     -0.91161      1.81562      4.89673         0.000351      0.001758     -0.001261
     -0.80237      3.50970      6.93685         0.007037     -0.002248      0.001429
     -0.76824     -1.32303      7.80123        -0.005237      0.001718      0.000901
     -0.55129     -1.02657     11.86645        -0.005777      0.001545     -0.002538
     -0.38288     -4.50571      4.77483         0.042279      0.039666     -0.003137
      0.67266     -3.50134      7.70648        -0.007966     -0.000139      0.003798
      0.82000      5.57911      6.65466        -0.005430      0.005538     -0.005749
      0.77989      1.14715      2.90930        -0.003840     -0.005518      0.000084
      0.89985     -1.83146      9.81072        -0.002662      0.004177     -0.000490
      0.87214      1.43652      6.88094        -0.005822     -0.009214      0.002698
      1.46343     -4.94842      9.80471        -0.004736     -0.004055     -0.000630
      1.90510     -1.19861      7.46026        -0.003604     -0.005416     -0.002065
      1.77206     -0.39055      4.86296         0.005272     -0.003080     -0.000081
     -2.12326      1.08490     12.19874        -0.002768      0.004087     -0.002699
      2.05697     -1.31514     12.15293        -0.005760     -0.002836      0.001176
     -1.77009      5.89663      7.25179        -0.004165     -0.006129      0.000060
      3.36245      1.17329      3.38339        -0.002995     -0.004202     -0.003592
      3.66604      0.89696      6.60899        -0.002859     -0.002310      0.001787
      4.50311      3.40616      6.94804        -0.007786     -0.000294     -0.004798
     -4.64569     -1.81673      8.16633        -0.008021     -0.005292     -0.001186
     -1.90848     -0.23586      8.19392        -0.010435      0.003207     -0.002430
     -1.90013     -0.29053     11.35091        -0.007604      0.007045     -0.005920
     -0.69515      5.04287      6.39737        -0.005229     -0.004809     -0.003103
     -0.58704      1.93472      6.48935        -0.004709     -0.004627     -0.001423
     -0.55445      1.96699      3.31706        -0.003043     -0.001594     -0.003291
      0.70798     -1.93052      8.20405        -0.010402      0.000623      0.000530
      0.73622     -1.92625     11.41323        -0.010325      0.000864     -0.001995
      0.84114     -5.00721      8.31189        -0.008789     -0.001748     -0.001001
      2.03025      0.24640      3.40021        -0.004152     -0.007714     -0.003580
      4.89801      1.87957      6.46597        -0.007689     -0.001291     -0.000859
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86792186 eV

  ML energy  without entropy=     -320.86792186  ML energy(sigma->0) =     -320.86792186

      MLFF:  cpu time      0.0150: real time      0.0186
     LOOP+:  cpu time      0.0150: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.13655455 E(eV): -.32086792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1694  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31637   -14.28508   -14.00428     0.57888    -0.75786    -0.68710
  in kB     -28.50859   -28.44629   -27.88712     1.15274    -1.50915    -1.36823
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -28.508     -28.446     -27.887       1.153      -1.509      -1.368
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08488      0.24040      6.50705        -0.002887     -0.006197      0.002041
      0.59863     -3.91828      4.82267         0.041874      0.012255      0.007828
      1.77630     -3.18936      4.79832         0.049209     -0.000233      0.020986
      1.58921     -2.04056      4.83311         0.012133      0.000540      0.003268
     -1.68232      3.44355      8.73994         0.014327     -0.000796      0.006635
      2.36539     -3.46176      5.68873         0.008958     -0.000253      0.007302
     -5.06908     -1.71404      9.73536        -0.006900     -0.008919     -0.000887
     -4.24546     -3.35468      7.82524        -0.000376     -0.001538     -0.004126
     -3.37849     -0.84457      7.87929        -0.005974     -0.000075      0.003096
     -1.80084      0.16533      9.78249        -0.002318      0.006096     -0.002567
     -1.79145      1.37091      2.46502        -0.004253      0.001553      0.000389
     -1.75942      1.14127      7.33592        -0.007151     -0.000089     -0.004679
     -0.91160      1.81563      4.89672         0.000335      0.001757     -0.001255
     -0.80230      3.50967      6.93687         0.007025     -0.002235      0.001428
     -0.76829     -1.32301      7.80124        -0.005226      0.001719      0.000883
     -0.55135     -1.02655     11.86642        -0.005763      0.001532     -0.002516
     -0.38245     -4.50530      4.77480         0.042270      0.039439     -0.003158
      0.67258     -3.50134      7.70652        -0.007945     -0.000138      0.003782
      0.81994      5.57917      6.65460        -0.005428      0.005550     -0.005728
      0.77985      1.14709      2.90930        -0.003835     -0.005501      0.000085
      0.89982     -1.83142      9.81072        -0.002676      0.004165     -0.000490
      0.87209      1.43643      6.88097        -0.005819     -0.009194      0.002690
      1.46338     -4.94846      9.80471        -0.004758     -0.004055     -0.000627
      1.90507     -1.19867      7.46024        -0.003600     -0.005405     -0.002060
      1.77212     -0.39058      4.86296         0.005266     -0.003053     -0.000083
     -2.12329      1.08494     12.19872        -0.002734      0.004084     -0.002685
      2.05692     -1.31517     12.15294        -0.005737     -0.002833      0.001163
     -1.77013      5.89657      7.25179        -0.004179     -0.006128      0.000061
      3.36242      1.17325      3.38336        -0.002982     -0.004201     -0.003635
      3.66601      0.89694      6.60901        -0.002861     -0.002300      0.001823
      4.50303      3.40615      6.94799        -0.007762     -0.000292     -0.004778
     -4.64574     -1.81677      8.16633        -0.007994     -0.005276     -0.001180
     -1.90854     -0.23584      8.19391        -0.010403      0.003208     -0.002416
     -1.90018     -0.29049     11.35087        -0.007571      0.007033     -0.005892
     -0.69518      5.04284      6.39735        -0.005225     -0.004785     -0.003091
     -0.58707      1.93469      6.48934        -0.004713     -0.004604     -0.001413
     -0.55447      1.96699      3.31704        -0.003040     -0.001585     -0.003275
      0.70792     -1.93052      8.20405        -0.010389      0.000620      0.000522
      0.73616     -1.92625     11.41321        -0.010299      0.000859     -0.001987
      0.84109     -5.00722      8.31189        -0.008766     -0.001745     -0.001020
      2.03022      0.24636      3.40019        -0.004144     -0.007691     -0.003590
      4.89796      1.87957      6.46596        -0.007686     -0.001290     -0.000842
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86806933 eV

  ML energy  without entropy=     -320.86806933  ML energy(sigma->0) =     -320.86806933

      MLFF:  cpu time      0.0147: real time      0.0209
     LOOP+:  cpu time      0.0147: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.13828573 E(eV): -.32086807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1695  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31629   -14.28466   -14.00281     0.57997    -0.75723    -0.68742
  in kB     -28.50844   -28.44545   -27.88419     1.15490    -1.50790    -1.36889
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -28.508     -28.445     -27.884       1.155      -1.508      -1.369
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08486      0.24036      6.50706        -0.002892     -0.006178      0.002044
      0.59920     -3.91811      4.82278         0.041800      0.012188      0.007792
      1.77697     -3.18937      4.79861         0.049070     -0.000200      0.020928
      1.58987     -2.04054      4.83329         0.012086      0.000544      0.003252
     -1.68154      3.44351      8.74030         0.014297     -0.000786      0.006623
      2.36588     -3.46178      5.68913         0.008929     -0.000228      0.007288
     -5.06915     -1.71413      9.73535        -0.006885     -0.008895     -0.000884
     -4.24546     -3.35470      7.82520        -0.000365     -0.001531     -0.004108
     -3.37855     -0.84457      7.87933        -0.005958     -0.000068      0.003099
     -1.80087      0.16540      9.78246        -0.002289      0.006074     -0.002555
     -1.79149      1.37093      2.46503        -0.004237      0.001555      0.000380
     -1.75950      1.14127      7.33587        -0.007140     -0.000076     -0.004653
     -0.91160      1.81565      4.89671         0.000319      0.001757     -0.001249
     -0.80223      3.50965      6.93688         0.007014     -0.002223      0.001427
     -0.76835     -1.32300      7.80125        -0.005215      0.001721      0.000866
     -0.55140     -1.02653     11.86640        -0.005750      0.001519     -0.002494
     -0.38203     -4.50490      4.77477         0.042261      0.039213     -0.003178
      0.67250     -3.50135      7.70656        -0.007924     -0.000138      0.003765
      0.81989      5.57922      6.65454        -0.005427      0.005563     -0.005707
      0.77981      1.14704      2.90930        -0.003830     -0.005484      0.000086
      0.89980     -1.83137      9.81071        -0.002690      0.004153     -0.000490
      0.87203      1.43634      6.88099        -0.005816     -0.009173      0.002682
      1.46334     -4.94850      9.80470        -0.004779     -0.004055     -0.000624
      1.90503     -1.19872      7.46022        -0.003595     -0.005394     -0.002055
      1.77217     -0.39061      4.86295         0.005260     -0.003027     -0.000085
     -2.12332      1.08498     12.19869        -0.002701      0.004081     -0.002672
      2.05686     -1.31520     12.15295        -0.005714     -0.002829      0.001150
     -1.77017      5.89651      7.25179        -0.004193     -0.006126      0.000062
      3.36239      1.17321      3.38332        -0.002970     -0.004200     -0.003679
      3.66598      0.89692      6.60903        -0.002864     -0.002289      0.001857
      4.50295      3.40615      6.94794        -0.007738     -0.000290     -0.004759
     -4.64578     -1.81680      8.16632        -0.007968     -0.005260     -0.001173
     -1.90861     -0.23582      8.19389        -0.010371      0.003208     -0.002402
     -1.90022     -0.29045     11.35084        -0.007537      0.007021     -0.005864
     -0.69521      5.04281      6.39733        -0.005221     -0.004762     -0.003079
     -0.58709      1.93467      6.48933        -0.004717     -0.004581     -0.001404
     -0.55449      1.96698      3.31702        -0.003037     -0.001575     -0.003260
      0.70786     -1.93051      8.20405        -0.010377      0.000617      0.000515
      0.73610     -1.92624     11.41320        -0.010273      0.000855     -0.001979
      0.84104     -5.00723      8.31188        -0.008743     -0.001743     -0.001038
      2.03020      0.24632      3.40017        -0.004136     -0.007668     -0.003599
      4.89792      1.87956      6.46596        -0.007683     -0.001288     -0.000824
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86821638 eV

  ML energy  without entropy=     -320.86821638  ML energy(sigma->0) =     -320.86821638

      MLFF:  cpu time      0.0142: real time      0.0181
     LOOP+:  cpu time      0.0142: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.14001629 E(eV): -.32086822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1696  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31621   -14.28424   -14.00135     0.58104    -0.75661    -0.68775
  in kB     -28.50828   -28.44461   -27.88128     1.15705    -1.50666    -1.36954
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -28.508     -28.445     -27.881       1.157      -1.507      -1.369
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08484      0.24032      6.50707        -0.002896     -0.006160      0.002047
      0.59977     -3.91794      4.82288         0.041726      0.012120      0.007756
      1.77764     -3.18937      4.79889         0.048932     -0.000167      0.020870
      1.59053     -2.04051      4.83346         0.012039      0.000548      0.003236
     -1.68077      3.44346      8.74066         0.014267     -0.000776      0.006611
      2.36637     -3.46180      5.68952         0.008900     -0.000203      0.007275
     -5.06922     -1.71422      9.73534        -0.006870     -0.008870     -0.000882
     -4.24546     -3.35472      7.82516        -0.000354     -0.001525     -0.004090
     -3.37861     -0.84457      7.87936        -0.005942     -0.000061      0.003102
     -1.80089      0.16546      9.78244        -0.002261      0.006051     -0.002543
     -1.79154      1.37094      2.46503        -0.004222      0.001557      0.000372
     -1.75957      1.14127      7.33582        -0.007129     -0.000063     -0.004628
     -0.91159      1.81567      4.89670         0.000303      0.001757     -0.001243
     -0.80216      3.50963      6.93690         0.007002     -0.002210      0.001425
     -0.76840     -1.32298      7.80126        -0.005204      0.001722      0.000849
     -0.55146     -1.02652     11.86637        -0.005736      0.001506     -0.002473
     -0.38160     -4.50449      4.77474         0.042252      0.038989     -0.003198
      0.67241     -3.50135      7.70660        -0.007903     -0.000137      0.003748
      0.81983      5.57928      6.65448        -0.005425      0.005575     -0.005687
      0.77978      1.14698      2.90930        -0.003825     -0.005467      0.000088
      0.89977     -1.83133      9.81071        -0.002704      0.004142     -0.000490
      0.87197      1.43624      6.88102        -0.005813     -0.009152      0.002674
      1.46329     -4.94854      9.80469        -0.004801     -0.004055     -0.000622
      1.90500     -1.19878      7.46020        -0.003591     -0.005383     -0.002050
      1.77222     -0.39065      4.86295         0.005254     -0.003001     -0.000087
     -2.12334      1.08502     12.19866        -0.002667      0.004078     -0.002658
      2.05680     -1.31523     12.15297        -0.005691     -0.002826      0.001137
     -1.77021      5.89645      7.25179        -0.004207     -0.006123      0.000063
      3.36236      1.17316      3.38329        -0.002957     -0.004200     -0.003721
      3.66595      0.89689      6.60904        -0.002866     -0.002279      0.001892
      4.50287      3.40615      6.94789        -0.007714     -0.000288     -0.004740
     -4.64583     -1.81683      8.16631        -0.007942     -0.005243     -0.001167
     -1.90867     -0.23580      8.19388        -0.010338      0.003208     -0.002388
     -1.90026     -0.29041     11.35080        -0.007503      0.007008     -0.005835
     -0.69524      5.04279      6.39731        -0.005216     -0.004739     -0.003068
     -0.58712      1.93464      6.48933        -0.004722     -0.004558     -0.001395
     -0.55450      1.96697      3.31700        -0.003034     -0.001565     -0.003245
      0.70780     -1.93051      8.20406        -0.010364      0.000614      0.000507
      0.73604     -1.92624     11.41319        -0.010247      0.000850     -0.001971
      0.84099     -5.00724      8.31188        -0.008721     -0.001741     -0.001056
      2.03017      0.24627      3.40015        -0.004129     -0.007645     -0.003608
      4.89787      1.87955      6.46595        -0.007680     -0.001287     -0.000807
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86836301 eV

  ML energy  without entropy=     -320.86836301  ML energy(sigma->0) =     -320.86836301

      MLFF:  cpu time      0.0139: real time      0.0162
     LOOP+:  cpu time      0.0139: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.14174623 E(eV): -.32086836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1697  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31613   -14.28381   -13.99990     0.58212    -0.75599    -0.68808
  in kB     -28.50812   -28.44375   -27.87839     1.15919    -1.50543    -1.37020
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -28.508     -28.444     -27.878       1.159      -1.505      -1.370
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08482      0.24029      6.50709        -0.002900     -0.006141      0.002051
      0.60033     -3.91778      4.82299         0.041650      0.012052      0.007720
      1.77831     -3.18937      4.79918         0.048794     -0.000135      0.020812
      1.59119     -2.04048      4.83364         0.011992      0.000551      0.003220
     -1.67999      3.44342      8.74102         0.014237     -0.000766      0.006598
      2.36685     -3.46181      5.68992         0.008871     -0.000179      0.007261
     -5.06929     -1.71431      9.73533        -0.006855     -0.008846     -0.000879
     -4.24547     -3.35473      7.82511        -0.000343     -0.001518     -0.004073
     -3.37867     -0.84457      7.87939        -0.005925     -0.000054      0.003106
     -1.80091      0.16552      9.78241        -0.002232      0.006029     -0.002531
     -1.79158      1.37096      2.46503        -0.004206      0.001559      0.000363
     -1.75964      1.14127      7.33578        -0.007118     -0.000050     -0.004603
     -0.91159      1.81569      4.89668         0.000287      0.001756     -0.001237
     -0.80209      3.50961      6.93691         0.006991     -0.002198      0.001424
     -0.76845     -1.32296      7.80127        -0.005193      0.001723      0.000832
     -0.55152     -1.02650     11.86635        -0.005722      0.001493     -0.002451
     -0.38117     -4.50409      4.77471         0.042243      0.038765     -0.003218
      0.67233     -3.50135      7.70664        -0.007883     -0.000137      0.003732
      0.81978      5.57933      6.65443        -0.005423      0.005587     -0.005666
      0.77974      1.14693      2.90930        -0.003819     -0.005450      0.000089
      0.89974     -1.83129      9.81070        -0.002718      0.004130     -0.000490
      0.87191      1.43615      6.88105        -0.005810     -0.009132      0.002665
      1.46324     -4.94858      9.80469        -0.004822     -0.004055     -0.000619
      1.90496     -1.19883      7.46018        -0.003587     -0.005371     -0.002046
      1.77228     -0.39068      4.86295         0.005247     -0.002976     -0.000089
     -2.12337      1.08507     12.19863        -0.002634      0.004075     -0.002644
      2.05674     -1.31525     12.15298        -0.005668     -0.002822      0.001125
     -1.77026      5.89638      7.25179        -0.004220     -0.006120      0.000063
      3.36233      1.17312      3.38325        -0.002945     -0.004199     -0.003764
      3.66592      0.89687      6.60906        -0.002869     -0.002268      0.001925
      4.50279      3.40614      6.94785        -0.007691     -0.000286     -0.004720
     -4.64588     -1.81686      8.16631        -0.007915     -0.005227     -0.001161
     -1.90873     -0.23578      8.19387        -0.010306      0.003208     -0.002374
     -1.90031     -0.29036     11.35077        -0.007470      0.006996     -0.005807
     -0.69527      5.04276      6.39729        -0.005212     -0.004716     -0.003056
     -0.58715      1.93461      6.48932        -0.004726     -0.004536     -0.001385
     -0.55452      1.96696      3.31698        -0.003031     -0.001555     -0.003229
      0.70774     -1.93051      8.20406        -0.010351      0.000611      0.000500
      0.73598     -1.92623     11.41318        -0.010220      0.000846     -0.001963
      0.84094     -5.00725      8.31187        -0.008698     -0.001738     -0.001075
      2.03015      0.24623      3.40013        -0.004122     -0.007622     -0.003617
      4.89783      1.87954      6.46595        -0.007676     -0.001285     -0.000790
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86850922 eV

  ML energy  without entropy=     -320.86850922  ML energy(sigma->0) =     -320.86850922

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.14347556 E(eV): -.32086851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1698  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31605   -14.28337   -13.99845     0.58319    -0.75537    -0.68841
  in kB     -28.50796   -28.44289   -27.87552     1.16133    -1.50419    -1.37086
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.28 kB
  Total+kin.   -28.508     -28.443     -27.875       1.161      -1.504      -1.371
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08481      0.24025      6.50710        -0.002905     -0.006122      0.002054
      0.60090     -3.91761      4.82310         0.041575      0.011984      0.007684
      1.77897     -3.18938      4.79946         0.048658     -0.000103      0.020754
      1.59185     -2.04045      4.83382         0.011945      0.000555      0.003205
     -1.67921      3.44337      8.74138         0.014207     -0.000756      0.006586
      2.36734     -3.46183      5.69031         0.008843     -0.000154      0.007247
     -5.06936     -1.71440      9.73532        -0.006840     -0.008821     -0.000876
     -4.24547     -3.35475      7.82507        -0.000332     -0.001512     -0.004055
     -3.37873     -0.84457      7.87942        -0.005909     -0.000046      0.003109
     -1.80094      0.16558      9.78239        -0.002204      0.006006     -0.002519
     -1.79162      1.37098      2.46504        -0.004191      0.001561      0.000354
     -1.75971      1.14127      7.33573        -0.007107     -0.000037     -0.004577
     -0.91159      1.81570      4.89667         0.000272      0.001756     -0.001231
     -0.80202      3.50958      6.93692         0.006979     -0.002186      0.001423
     -0.76851     -1.32294      7.80128        -0.005182      0.001724      0.000815
     -0.55158     -1.02649     11.86632        -0.005709      0.001480     -0.002429
     -0.38074     -4.50369      4.77467         0.042233      0.038542     -0.003238
      0.67225     -3.50135      7.70667        -0.007862     -0.000136      0.003715
      0.81972      5.57939      6.65437        -0.005422      0.005599     -0.005645
      0.77970      1.14687      2.90931        -0.003814     -0.005433      0.000090
      0.89971     -1.83125      9.81070        -0.002732      0.004118     -0.000490
      0.87185      1.43606      6.88108        -0.005807     -0.009111      0.002657
      1.46319     -4.94862      9.80468        -0.004843     -0.004055     -0.000616
      1.90492     -1.19889      7.46016        -0.003583     -0.005360     -0.002041
      1.77233     -0.39071      4.86295         0.005241     -0.002950     -0.000091
     -2.12340      1.08511     12.19861        -0.002602      0.004071     -0.002631
      2.05668     -1.31528     12.15299        -0.005645     -0.002818      0.001112
     -1.77030      5.89632      7.25179        -0.004232     -0.006117      0.000063
      3.36230      1.17308      3.38321        -0.002932     -0.004198     -0.003806
      3.66589      0.89685      6.60908        -0.002871     -0.002257      0.001959
      4.50271      3.40614      6.94780        -0.007667     -0.000284     -0.004701
     -4.64592     -1.81689      8.16630        -0.007889     -0.005210     -0.001154
     -1.90879     -0.23576      8.19385        -0.010273      0.003208     -0.002360
     -1.90035     -0.29032     11.35074        -0.007437      0.006984     -0.005779
     -0.69530      5.04273      6.39728        -0.005208     -0.004693     -0.003044
     -0.58718      1.93459      6.48931        -0.004729     -0.004513     -0.001376
     -0.55454      1.96695      3.31696        -0.003028     -0.001544     -0.003214
      0.70768     -1.93050      8.20406        -0.010338      0.000608      0.000493
      0.73592     -1.92623     11.41317        -0.010194      0.000842     -0.001955
      0.84089     -5.00726      8.31186        -0.008676     -0.001736     -0.001092
      2.03013      0.24618      3.40011        -0.004115     -0.007600     -0.003625
      4.89778      1.87954      6.46594        -0.007673     -0.001284     -0.000773
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86865502 eV

  ML energy  without entropy=     -320.86865502  ML energy(sigma->0) =     -320.86865502

      MLFF:  cpu time      0.0100: real time      0.0324
     LOOP+:  cpu time      0.0100: real time      0.0324

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.14520427 E(eV): -.32086866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1699  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31597   -14.28293   -13.99702     0.58426    -0.75475    -0.68874
  in kB     -28.50780   -28.44202   -27.87266     1.16346    -1.50296    -1.37151
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -28.507     -28.442     -27.873       1.164      -1.503      -1.371
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08479      0.24021      6.50711        -0.002909     -0.006104      0.002057
      0.60147     -3.91745      4.82320         0.041501      0.011917      0.007648
      1.77964     -3.18938      4.79975         0.048521     -0.000072      0.020696
      1.59251     -2.04042      4.83400         0.011898      0.000558      0.003189
     -1.67844      3.44333      8.74174         0.014178     -0.000746      0.006574
      2.36783     -3.46184      5.69071         0.008815     -0.000130      0.007233
     -5.06943     -1.71449      9.73531        -0.006826     -0.008796     -0.000873
     -4.24548     -3.35476      7.82503        -0.000321     -0.001505     -0.004037
     -3.37879     -0.84457      7.87945        -0.005893     -0.000039      0.003112
     -1.80096      0.16564      9.78236        -0.002176      0.005984     -0.002507
     -1.79167      1.37099      2.46504        -0.004175      0.001562      0.000346
     -1.75979      1.14127      7.33568        -0.007095     -0.000024     -0.004552
     -0.91158      1.81572      4.89666         0.000256      0.001755     -0.001226
     -0.80195      3.50956      6.93694         0.006967     -0.002173      0.001422
     -0.76856     -1.32293      7.80129        -0.005171      0.001725      0.000798
     -0.55164     -1.02647     11.86630        -0.005696      0.001467     -0.002407
     -0.38031     -4.50329      4.77464         0.042222      0.038319     -0.003258
      0.67217     -3.50135      7.70671        -0.007842     -0.000136      0.003699
      0.81967      5.57945      6.65431        -0.005420      0.005610     -0.005624
      0.77966      1.14681      2.90931        -0.003809     -0.005416      0.000091
      0.89969     -1.83121      9.81069        -0.002746      0.004106     -0.000490
      0.87179      1.43596      6.88110        -0.005803     -0.009090      0.002649
      1.46315     -4.94866      9.80467        -0.004863     -0.004054     -0.000613
      1.90489     -1.19894      7.46014        -0.003578     -0.005348     -0.002036
      1.77238     -0.39074      4.86295         0.005234     -0.002925     -0.000093
     -2.12343      1.08515     12.19858        -0.002569      0.004068     -0.002617
      2.05662     -1.31531     12.15300        -0.005622     -0.002814      0.001099
     -1.77034      5.89626      7.25179        -0.004244     -0.006113      0.000063
      3.36227      1.17304      3.38318        -0.002920     -0.004197     -0.003847
      3.66586      0.89682      6.60910        -0.002873     -0.002247      0.001992
      4.50263      3.40614      6.94775        -0.007643     -0.000282     -0.004682
     -4.64597     -1.81692      8.16629        -0.007863     -0.005194     -0.001148
     -1.90885     -0.23575      8.19384        -0.010241      0.003208     -0.002346
     -1.90040     -0.29028     11.35070        -0.007404      0.006971     -0.005751
     -0.69533      5.04270      6.39726        -0.005204     -0.004670     -0.003033
     -0.58720      1.93456      6.48930        -0.004733     -0.004491     -0.001367
     -0.55456      1.96694      3.31694        -0.003025     -0.001534     -0.003199
      0.70762     -1.93050      8.20406        -0.010326      0.000605      0.000485
      0.73586     -1.92622     11.41316        -0.010168      0.000837     -0.001947
      0.84084     -5.00727      8.31186        -0.008654     -0.001734     -0.001110
      2.03010      0.24614      3.40008        -0.004108     -0.007577     -0.003633
      4.89774      1.87953      6.46594        -0.007670     -0.001282     -0.000756
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86880040 eV

  ML energy  without entropy=     -320.86880040  ML energy(sigma->0) =     -320.86880040

      MLFF:  cpu time      0.0100: real time      0.0164
     LOOP+:  cpu time      0.0100: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.14693238 E(eV): -.32086880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1700  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31589   -14.28249   -13.99559     0.58533    -0.75414    -0.68907
  in kB     -28.50763   -28.44114   -27.86982     1.16558    -1.50174    -1.37217
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -28.507     -28.441     -27.870       1.166      -1.502      -1.372
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08477      0.24017      6.50712        -0.002913     -0.006085      0.002059
      0.60204     -3.91728      4.82331         0.041426      0.011851      0.007611
      1.78031     -3.18938      4.80003         0.048385     -0.000041      0.020638
      1.59317     -2.04039      4.83417         0.011852      0.000561      0.003173
     -1.67766      3.44329      8.74210         0.014148     -0.000736      0.006561
      2.36831     -3.46185      5.69111         0.008787     -0.000107      0.007219
     -5.06950     -1.71458      9.73530        -0.006811     -0.008771     -0.000871
     -4.24548     -3.35478      7.82499        -0.000310     -0.001499     -0.004019
     -3.37885     -0.84457      7.87948        -0.005876     -0.000032      0.003116
     -1.80098      0.16571      9.78233        -0.002148      0.005961     -0.002495
     -1.79171      1.37101      2.46505        -0.004160      0.001564      0.000337
     -1.75986      1.14127      7.33563        -0.007084     -0.000012     -0.004527
     -0.91158      1.81574      4.89664         0.000241      0.001755     -0.001220
     -0.80187      3.50954      6.93695         0.006956     -0.002161      0.001420
     -0.76861     -1.32291      7.80129        -0.005160      0.001726      0.000781
     -0.55170     -1.02646     11.86627        -0.005682      0.001455     -0.002386
     -0.37988     -4.50289      4.77461         0.042210      0.038097     -0.003278
      0.67209     -3.50135      7.70675        -0.007821     -0.000135      0.003682
      0.81961      5.57950      6.65425        -0.005419      0.005622     -0.005604
      0.77962      1.14676      2.90931        -0.003804     -0.005399      0.000093
      0.89966     -1.83116      9.81069        -0.002760      0.004094     -0.000490
      0.87173      1.43587      6.88113        -0.005800     -0.009070      0.002641
      1.46310     -4.94870      9.80467        -0.004884     -0.004054     -0.000610
      1.90485     -1.19900      7.46012        -0.003574     -0.005337     -0.002031
      1.77244     -0.39077      4.86295         0.005228     -0.002900     -0.000095
     -2.12346      1.08519     12.19855        -0.002537      0.004065     -0.002603
      2.05657     -1.31534     12.15301        -0.005600     -0.002810      0.001087
     -1.77038      5.89620      7.25179        -0.004256     -0.006108      0.000063
      3.36224      1.17299      3.38314        -0.002907     -0.004196     -0.003888
      3.66583      0.89680      6.60912        -0.002876     -0.002237      0.002025
      4.50255      3.40613      6.94770        -0.007619     -0.000280     -0.004663
     -4.64602     -1.81695      8.16628        -0.007837     -0.005177     -0.001141
     -1.90891     -0.23573      8.19382        -0.010209      0.003208     -0.002332
     -1.90044     -0.29024     11.35067        -0.007371      0.006959     -0.005723
     -0.69536      5.04267      6.39724        -0.005200     -0.004646     -0.003021
     -0.58723      1.93453      6.48929        -0.004736     -0.004469     -0.001358
     -0.55457      1.96693      3.31693        -0.003022     -0.001524     -0.003184
      0.70756     -1.93050      8.20407        -0.010313      0.000602      0.000478
      0.73580     -1.92622     11.41315        -0.010143      0.000833     -0.001939
      0.84079     -5.00728      8.31185        -0.008631     -0.001732     -0.001127
      2.03008      0.24609      3.40006        -0.004101     -0.007555     -0.003641
      4.89769      1.87952      6.46593        -0.007667     -0.001281     -0.000739
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86894536 eV

  ML energy  without entropy=     -320.86894536  ML energy(sigma->0) =     -320.86894536

      MLFF:  cpu time      0.0101: real time      0.0143
     LOOP+:  cpu time      0.0101: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.14865988 E(eV): -.32086895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1701  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31580   -14.28205   -13.99417     0.58639    -0.75353    -0.68941
  in kB     -28.50747   -28.44025   -27.86699     1.16770    -1.50052    -1.37283
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -28.507     -28.440     -27.867       1.168      -1.501      -1.373
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08475      0.24014      6.50714        -0.002917     -0.006066      0.002062
      0.60260     -3.91712      4.82341         0.041352      0.011784      0.007575
      1.78097     -3.18938      4.80031         0.048250     -0.000010      0.020580
      1.59382     -2.04036      4.83435         0.011806      0.000564      0.003158
     -1.67688      3.44325      8.74246         0.014118     -0.000727      0.006549
      2.36880     -3.46186      5.69150         0.008758     -0.000083      0.007205
     -5.06957     -1.71467      9.73529        -0.006796     -0.008746     -0.000868
     -4.24548     -3.35479      7.82495        -0.000300     -0.001492     -0.004002
     -3.37891     -0.84457      7.87952        -0.005860     -0.000025      0.003119
     -1.80101      0.16577      9.78231        -0.002120      0.005939     -0.002483
     -1.79175      1.37102      2.46505        -0.004145      0.001566      0.000329
     -1.75993      1.14127      7.33559        -0.007072      0.000001     -0.004501
     -0.91158      1.81576      4.89663         0.000225      0.001754     -0.001214
     -0.80180      3.50951      6.93697         0.006944     -0.002149      0.001419
     -0.76867     -1.32289      7.80130        -0.005149      0.001727      0.000765
     -0.55176     -1.02644     11.86625        -0.005669      0.001442     -0.002364
     -0.37944     -4.50249      4.77458         0.042197      0.037876     -0.003298
      0.67201     -3.50135      7.70679        -0.007801     -0.000134      0.003665
      0.81955      5.57956      6.65419        -0.005417      0.005633     -0.005583
      0.77958      1.14670      2.90931        -0.003799     -0.005382      0.000094
      0.89963     -1.83112      9.81068        -0.002773      0.004082     -0.000490
      0.87167      1.43577      6.88116        -0.005797     -0.009049      0.002632
      1.46305     -4.94875      9.80466        -0.004904     -0.004053     -0.000608
      1.90481     -1.19905      7.46010        -0.003570     -0.005325     -0.002026
      1.77249     -0.39080      4.86295         0.005221     -0.002875     -0.000097
     -2.12348      1.08523     12.19852        -0.002505      0.004062     -0.002590
      2.05651     -1.31537     12.15302        -0.005577     -0.002806      0.001074
     -1.77043      5.89613      7.25179        -0.004268     -0.006104      0.000063
      3.36221      1.17295      3.38310        -0.002895     -0.004196     -0.003928
      3.66580      0.89678      6.60914        -0.002878     -0.002226      0.002057
      4.50248      3.40613      6.94765        -0.007595     -0.000278     -0.004644
     -4.64606     -1.81698      8.16628        -0.007811     -0.005160     -0.001135
     -1.90897     -0.23571      8.19381        -0.010177      0.003208     -0.002318
     -1.90048     -0.29020     11.35063        -0.007338      0.006946     -0.005695
     -0.69539      5.04265      6.39722        -0.005196     -0.004623     -0.003009
     -0.58726      1.93451      6.48928        -0.004739     -0.004446     -0.001349
     -0.55459      1.96692      3.31691        -0.003019     -0.001514     -0.003169
      0.70750     -1.93049      8.20407        -0.010300      0.000599      0.000471
      0.73574     -1.92621     11.41313        -0.010117      0.000829     -0.001931
      0.84074     -5.00729      8.31185        -0.008609     -0.001729     -0.001144
      2.03005      0.24605      3.40004        -0.004094     -0.007532     -0.003649
      4.89765      1.87951      6.46593        -0.007663     -0.001279     -0.000722
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86908991 eV

  ML energy  without entropy=     -320.86908991  ML energy(sigma->0) =     -320.86908991

      MLFF:  cpu time      0.0101: real time      0.0191
     LOOP+:  cpu time      0.0101: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.15038678 E(eV): -.32086909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1702  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31572   -14.28160   -13.99276     0.58745    -0.75291    -0.68974
  in kB     -28.50730   -28.43935   -27.86419     1.16981    -1.49930    -1.37350
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -28.507     -28.439     -27.864       1.170      -1.499      -1.373
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08474      0.24010      6.50715        -0.002922     -0.006048      0.002065
      0.60317     -3.91695      4.82352         0.041277      0.011717      0.007539
      1.78164     -3.18939      4.80060         0.048115      0.000019      0.020522
      1.59448     -2.04033      4.83452         0.011760      0.000567      0.003142
     -1.67610      3.44321      8.74282         0.014089     -0.000717      0.006536
      2.36928     -3.46187      5.69190         0.008731     -0.000060      0.007191
     -5.06964     -1.71476      9.73528        -0.006781     -0.008721     -0.000865
     -4.24549     -3.35481      7.82491        -0.000290     -0.001486     -0.003984
     -3.37898     -0.84457      7.87955        -0.005844     -0.000018      0.003122
     -1.80103      0.16583      9.78228        -0.002092      0.005916     -0.002471
     -1.79179      1.37104      2.46505        -0.004130      0.001567      0.000321
     -1.76001      1.14127      7.33554        -0.007061      0.000014     -0.004476
     -0.91158      1.81578      4.89662         0.000210      0.001754     -0.001208
     -0.80173      3.50949      6.93698         0.006932     -0.002137      0.001417
     -0.76872     -1.32287      7.80131        -0.005138      0.001728      0.000748
     -0.55181     -1.02643     11.86622        -0.005655      0.001429     -0.002343
     -0.37901     -4.50210      4.77454         0.042184      0.037656     -0.003317
      0.67193     -3.50136      7.70683        -0.007781     -0.000134      0.003649
      0.81950      5.57962      6.65413        -0.005416      0.005645     -0.005563
      0.77954      1.14665      2.90931        -0.003793     -0.005365      0.000095
      0.89960     -1.83108      9.81068        -0.002787      0.004070     -0.000490
      0.87161      1.43568      6.88119        -0.005793     -0.009028      0.002624
      1.46300     -4.94879      9.80465        -0.004924     -0.004052     -0.000605
      1.90478     -1.19911      7.46007        -0.003566     -0.005314     -0.002021
      1.77254     -0.39083      4.86295         0.005214     -0.002851     -0.000099
     -2.12351      1.08527     12.19850        -0.002473      0.004058     -0.002576
      2.05645     -1.31540     12.15304        -0.005555     -0.002802      0.001062
     -1.77047      5.89607      7.25179        -0.004279     -0.006099      0.000062
      3.36218      1.17291      3.38306        -0.002883     -0.004195     -0.003968
      3.66578      0.89675      6.60916        -0.002880     -0.002216      0.002089
      4.50240      3.40613      6.94760        -0.007572     -0.000276     -0.004624
     -4.64611     -1.81701      8.16627        -0.007785     -0.005143     -0.001128
     -1.90903     -0.23569      8.19380        -0.010144      0.003208     -0.002304
     -1.90053     -0.29016     11.35060        -0.007306      0.006934     -0.005667
     -0.69542      5.04262      6.39720        -0.005192     -0.004600     -0.002998
     -0.58729      1.93448      6.48928        -0.004742     -0.004424     -0.001340
     -0.55461      1.96691      3.31689        -0.003017     -0.001504     -0.003154
      0.70743     -1.93049      8.20407        -0.010287      0.000596      0.000464
      0.73568     -1.92621     11.41312        -0.010091      0.000825     -0.001923
      0.84069     -5.00730      8.31184        -0.008587     -0.001727     -0.001161
      2.03003      0.24600      3.40002        -0.004088     -0.007510     -0.003657
      4.89760      1.87951      6.46593        -0.007660     -0.001278     -0.000706
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86923405 eV

  ML energy  without entropy=     -320.86923405  ML energy(sigma->0) =     -320.86923405

      MLFF:  cpu time      0.0107: real time      0.0135
     LOOP+:  cpu time      0.0107: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.15211307 E(eV): -.32086923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1703  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31564   -14.28114   -13.99136     0.58850    -0.75230    -0.69007
  in kB     -28.50714   -28.43844   -27.86140     1.17190    -1.49808    -1.37416
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -28.507     -28.438     -27.861       1.172      -1.498      -1.374
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08472      0.24006      6.50716        -0.002926     -0.006030      0.002067
      0.60374     -3.91679      4.82362         0.041202      0.011651      0.007502
      1.78230     -3.18939      4.80088         0.047980      0.000048      0.020464
      1.59513     -2.04030      4.83470         0.011715      0.000570      0.003127
     -1.67532      3.44316      8.74318         0.014059     -0.000708      0.006524
      2.36976     -3.46188      5.69230         0.008703     -0.000038      0.007177
     -5.06971     -1.71485      9.73527        -0.006767     -0.008696     -0.000862
     -4.24549     -3.35483      7.82486        -0.000280     -0.001479     -0.003966
     -3.37904     -0.84457      7.87958        -0.005828     -0.000010      0.003125
     -1.80105      0.16589      9.78226        -0.002064      0.005894     -0.002459
     -1.79184      1.37106      2.46506        -0.004115      0.001569      0.000313
     -1.76008      1.14127      7.33549        -0.007049      0.000026     -0.004451
     -0.91157      1.81579      4.89661         0.000195      0.001753     -0.001202
     -0.80166      3.50947      6.93700         0.006920     -0.002124      0.001416
     -0.76877     -1.32286      7.80132        -0.005127      0.001729      0.000732
     -0.55187     -1.02641     11.86620        -0.005642      0.001417     -0.002322
     -0.37858     -4.50170      4.77451         0.042172      0.037437     -0.003337
      0.67185     -3.50136      7.70687        -0.007760     -0.000133      0.003633
      0.81944      5.57968      6.65408        -0.005414      0.005656     -0.005542
      0.77950      1.14659      2.90931        -0.003788     -0.005348      0.000096
      0.89958     -1.83104      9.81067        -0.002800      0.004058     -0.000489
      0.87155      1.43559      6.88121        -0.005790     -0.009007      0.002616
      1.46295     -4.94883      9.80465        -0.004943     -0.004052     -0.000602
      1.90474     -1.19916      7.46005        -0.003561     -0.005302     -0.002016
      1.77260     -0.39086      4.86295         0.005207     -0.002827     -0.000101
     -2.12354      1.08532     12.19847        -0.002441      0.004055     -0.002563
      2.05639     -1.31543     12.15305        -0.005532     -0.002798      0.001049
     -1.77051      5.89601      7.25179        -0.004290     -0.006093      0.000062
      3.36215      1.17286      3.38302        -0.002871     -0.004194     -0.004008
      3.66575      0.89673      6.60918        -0.002883     -0.002205      0.002120
      4.50232      3.40613      6.94755        -0.007548     -0.000274     -0.004605
     -4.64615     -1.81704      8.16626        -0.007760     -0.005126     -0.001122
     -1.90909     -0.23567      8.19378        -0.010112      0.003207     -0.002291
     -1.90057     -0.29012     11.35057        -0.007273      0.006921     -0.005640
     -0.69545      5.04259      6.39719        -0.005188     -0.004577     -0.002986
     -0.58731      1.93445      6.48927        -0.004745     -0.004402     -0.001330
     -0.55463      1.96690      3.31687        -0.003014     -0.001494     -0.003139
      0.70737     -1.93049      8.20408        -0.010274      0.000592      0.000456
      0.73562     -1.92620     11.41311        -0.010065      0.000820     -0.001915
      0.84064     -5.00731      8.31183        -0.008565     -0.001725     -0.001178
      2.03000      0.24596      3.40000        -0.004081     -0.007488     -0.003664
      4.89756      1.87950      6.46592        -0.007656     -0.001276     -0.000689
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86937777 eV

  ML energy  without entropy=     -320.86937777  ML energy(sigma->0) =     -320.86937777

      MLFF:  cpu time      0.0108: real time      0.0124
     LOOP+:  cpu time      0.0108: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.15383876 E(eV): -.32086938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1704  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31556   -14.28068   -13.98997     0.58955    -0.75169    -0.69040
  in kB     -28.50698   -28.43753   -27.85863     1.17399    -1.49687    -1.37482
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -28.507     -28.437     -27.859       1.174      -1.497      -1.375
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08470      0.24003      6.50717        -0.002930     -0.006011      0.002070
      0.60431     -3.91663      4.82373         0.041128      0.011585      0.007466
      1.78297     -3.18939      4.80117         0.047846      0.000077      0.020406
      1.59578     -2.04027      4.83487         0.011669      0.000573      0.003112
     -1.67455      3.44312      8.74354         0.014030     -0.000698      0.006511
      2.37025     -3.46189      5.69269         0.008675     -0.000015      0.007163
     -5.06978     -1.71494      9.73527        -0.006752     -0.008671     -0.000860
     -4.24549     -3.35484      7.82482        -0.000270     -0.001472     -0.003949
     -3.37910     -0.84457      7.87961        -0.005811     -0.000003      0.003128
     -1.80107      0.16595      9.78223        -0.002037      0.005872     -0.002447
     -1.79188      1.37107      2.46506        -0.004100      0.001570      0.000305
     -1.76015      1.14127      7.33545        -0.007037      0.000039     -0.004426
     -0.91157      1.81581      4.89659         0.000180      0.001753     -0.001197
     -0.80159      3.50945      6.93701         0.006908     -0.002112      0.001414
     -0.76883     -1.32284      7.80133        -0.005116      0.001730      0.000716
     -0.55193     -1.02640     11.86617        -0.005629      0.001404     -0.002300
     -0.37814     -4.50131      4.77448         0.042159      0.037219     -0.003356
      0.67177     -3.50136      7.70690        -0.007740     -0.000132      0.003616
      0.81939      5.57973      6.65402        -0.005412      0.005667     -0.005521
      0.77946      1.14654      2.90931        -0.003783     -0.005331      0.000098
      0.89955     -1.83099      9.81067        -0.002813      0.004046     -0.000489
      0.87149      1.43549      6.88124        -0.005786     -0.008986      0.002608
      1.46290     -4.94887      9.80464        -0.004963     -0.004051     -0.000599
      1.90470     -1.19922      7.46003        -0.003557     -0.005291     -0.002011
      1.77265     -0.39089      4.86295         0.005200     -0.002803     -0.000103
     -2.12356      1.08536     12.19844        -0.002410      0.004051     -0.002549
      2.05633     -1.31546     12.15306        -0.005510     -0.002794      0.001037
     -1.77056      5.89595      7.25180        -0.004301     -0.006088      0.000061
      3.36212      1.17282      3.38298        -0.002859     -0.004193     -0.004047
      3.66572      0.89671      6.60920        -0.002885     -0.002195      0.002151
      4.50224      3.40612      6.94751        -0.007525     -0.000272     -0.004586
     -4.64620     -1.81707      8.16626        -0.007734     -0.005109     -0.001116
     -1.90915     -0.23565      8.19377        -0.010080      0.003207     -0.002277
     -1.90061     -0.29008     11.35053        -0.007241      0.006908     -0.005612
     -0.69548      5.04256      6.39717        -0.005183     -0.004554     -0.002975
     -0.58734      1.93443      6.48926        -0.004748     -0.004380     -0.001321
     -0.55465      1.96689      3.31685        -0.003011     -0.001484     -0.003124
      0.70731     -1.93048      8.20408        -0.010261      0.000589      0.000449
      0.73556     -1.92620     11.41310        -0.010039      0.000816     -0.001907
      0.84058     -5.00732      8.31183        -0.008544     -0.001723     -0.001194
      2.02998      0.24591      3.39998        -0.004075     -0.007465     -0.003671
      4.89751      1.87949      6.46592        -0.007652     -0.001274     -0.000673
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86952109 eV

  ML energy  without entropy=     -320.86952109  ML energy(sigma->0) =     -320.86952109

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.15556385 E(eV): -.32086952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1705  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31548   -14.28022   -13.98859     0.59060    -0.75108    -0.69074
  in kB     -28.50682   -28.43662   -27.85587     1.17608    -1.49565    -1.37548
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -28.507     -28.437     -27.856       1.176      -1.496      -1.375
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08468      0.23999      6.50719        -0.002934     -0.005993      0.002072
      0.60488     -3.91646      4.82383         0.041053      0.011518      0.007429
      1.78363     -3.18939      4.80145         0.047712      0.000105      0.020348
      1.59643     -2.04024      4.83505         0.011624      0.000575      0.003096
     -1.67377      3.44308      8.74390         0.014001     -0.000689      0.006498
      2.37073     -3.46189      5.69309         0.008647      0.000007      0.007149
     -5.06985     -1.71504      9.73526        -0.006738     -0.008646     -0.000857
     -4.24550     -3.35486      7.82478        -0.000260     -0.001465     -0.003931
     -3.37916     -0.84457      7.87964        -0.005795      0.000004      0.003131
     -1.80110      0.16601      9.78221        -0.002009      0.005850     -0.002435
     -1.79192      1.37109      2.46506        -0.004086      0.001572      0.000297
     -1.76023      1.14127      7.33540        -0.007025      0.000051     -0.004401
     -0.91157      1.81583      4.89658         0.000166      0.001752     -0.001191
     -0.80152      3.50943      6.93703         0.006896     -0.002100      0.001412
     -0.76888     -1.32282      7.80134        -0.005105      0.001731      0.000699
     -0.55199     -1.02638     11.86615        -0.005615      0.001392     -0.002279
     -0.37771     -4.50092      4.77444         0.042145      0.037002     -0.003376
      0.67169     -3.50136      7.70694        -0.007720     -0.000132      0.003600
      0.81933      5.57979      6.65396        -0.005411      0.005678     -0.005501
      0.77942      1.14648      2.90931        -0.003777     -0.005314      0.000099
      0.89952     -1.83095      9.81066        -0.002826      0.004034     -0.000489
      0.87143      1.43540      6.88127        -0.005782     -0.008965      0.002600
      1.46285     -4.94891      9.80464        -0.004982     -0.004049     -0.000597
      1.90466     -1.19927      7.46001        -0.003553     -0.005279     -0.002006
      1.77271     -0.39092      4.86295         0.005192     -0.002779     -0.000105
     -2.12359      1.08540     12.19842        -0.002379      0.004048     -0.002536
      2.05628     -1.31549     12.15307        -0.005488     -0.002789      0.001024
     -1.77060      5.89588      7.25180        -0.004312     -0.006082      0.000061
      3.36209      1.17278      3.38294        -0.002847     -0.004192     -0.004085
      3.66569      0.89668      6.60922        -0.002887     -0.002185      0.002182
      4.50216      3.40612      6.94746        -0.007501     -0.000270     -0.004567
     -4.64625     -1.81710      8.16625        -0.007709     -0.005092     -0.001109
     -1.90921     -0.23563      8.19376        -0.010048      0.003207     -0.002263
     -1.90066     -0.29004     11.35050        -0.007209      0.006895     -0.005584
     -0.69551      5.04254      6.39715        -0.005179     -0.004531     -0.002964
     -0.58737      1.93440      6.48925        -0.004751     -0.004358     -0.001313
     -0.55466      1.96689      3.31683        -0.003008     -0.001474     -0.003109
      0.70725     -1.93048      8.20408        -0.010248      0.000586      0.000442
      0.73551     -1.92619     11.41309        -0.010014      0.000812     -0.001899
      0.84053     -5.00733      8.31182        -0.008522     -0.001721     -0.001211
      2.02996      0.24587      3.39996        -0.004068     -0.007443     -0.003678
      4.89747      1.87948      6.46591        -0.007648     -0.001273     -0.000657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86966400 eV

  ML energy  without entropy=     -320.86966400  ML energy(sigma->0) =     -320.86966400

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.15728834 E(eV): -.32086966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1706  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31540   -14.27976   -13.98721     0.59164    -0.75048    -0.69107
  in kB     -28.50666   -28.43569   -27.85314     1.17815    -1.49444    -1.37615
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.27 kB
  Total+kin.   -28.506     -28.436     -27.853       1.178      -1.494      -1.376
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08467      0.23995      6.50720        -0.002938     -0.005975      0.002074
      0.60545     -3.91630      4.82394         0.040979      0.011453      0.007393
      1.78430     -3.18939      4.80173         0.047579      0.000133      0.020290
      1.59708     -2.04021      4.83522         0.011579      0.000578      0.003081
     -1.67299      3.44304      8.74426         0.013971     -0.000680      0.006486
      2.37121     -3.46189      5.69349         0.008620      0.000029      0.007135
     -5.06992     -1.71513      9.73525        -0.006723     -0.008621     -0.000854
     -4.24550     -3.35487      7.82474        -0.000250     -0.001459     -0.003913
     -3.37922     -0.84457      7.87968        -0.005779      0.000011      0.003134
     -1.80112      0.16608      9.78218        -0.001982      0.005827     -0.002423
     -1.79197      1.37110      2.46507        -0.004071      0.001574      0.000289
     -1.76030      1.14127      7.33535        -0.007013      0.000064     -0.004376
     -0.91157      1.81585      4.89657         0.000151      0.001751     -0.001185
     -0.80144      3.50940      6.93704         0.006884     -0.002088      0.001411
     -0.76893     -1.32280      7.80134        -0.005094      0.001732      0.000683
     -0.55205     -1.02637     11.86612        -0.005602      0.001379     -0.002258
     -0.37727     -4.50053      4.77441         0.042131      0.036786     -0.003396
      0.67161     -3.50136      7.70698        -0.007700     -0.000131      0.003583
      0.81928      5.57985      6.65390        -0.005409      0.005688     -0.005480
      0.77938      1.14642      2.90931        -0.003772     -0.005297      0.000100
      0.89949     -1.83091      9.81066        -0.002839      0.004022     -0.000489
      0.87137      1.43531      6.88129        -0.005779     -0.008944      0.002591
      1.46280     -4.94895      9.80463        -0.005001     -0.004048     -0.000594
      1.90463     -1.19933      7.45999        -0.003549     -0.005267     -0.002000
      1.77276     -0.39095      4.86294         0.005185     -0.002756     -0.000107
     -2.12361      1.08544     12.19839        -0.002348      0.004044     -0.002522
      2.05622     -1.31551     12.15308        -0.005465     -0.002785      0.001012
     -1.77065      5.89582      7.25180        -0.004323     -0.006077      0.000060
      3.36206      1.17273      3.38290        -0.002835     -0.004191     -0.004123
      3.66566      0.89666      6.60924        -0.002889     -0.002174      0.002212
      4.50208      3.40612      6.94741        -0.007478     -0.000268     -0.004548
     -4.64629     -1.81713      8.16624        -0.007683     -0.005074     -0.001103
     -1.90927     -0.23561      8.19374        -0.010016      0.003207     -0.002249
     -1.90070     -0.29000     11.35047        -0.007177      0.006882     -0.005556
     -0.69555      5.04251      6.39713        -0.005175     -0.004508     -0.002953
     -0.58740      1.93438      6.48924        -0.004753     -0.004336     -0.001304
     -0.55468      1.96688      3.31681        -0.003005     -0.001464     -0.003094
      0.70719     -1.93048      8.20408        -0.010235      0.000583      0.000435
      0.73545     -1.92619     11.41308        -0.009988      0.000808     -0.001891
      0.84048     -5.00734      8.31181        -0.008501     -0.001719     -0.001227
      2.02993      0.24583      3.39994        -0.004062     -0.007421     -0.003685
      4.89742      1.87948      6.46591        -0.007645     -0.001271     -0.000641
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86980651 eV

  ML energy  without entropy=     -320.86980651  ML energy(sigma->0) =     -320.86980651

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.15901224 E(eV): -.32086981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1707  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31531   -14.27929   -13.98585     0.59268    -0.74987    -0.69140
  in kB     -28.50650   -28.43476   -27.85042     1.18021    -1.49324    -1.37681
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -28.506     -28.435     -27.850       1.180      -1.493      -1.377
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08465      0.23991      6.50721        -0.002942     -0.005956      0.002077
      0.60602     -3.91614      4.82404         0.040905      0.011387      0.007356
      1.78496     -3.18939      4.80202         0.047446      0.000160      0.020232
      1.59773     -2.04017      4.83540         0.011535      0.000580      0.003066
     -1.67221      3.44300      8.74462         0.013942     -0.000671      0.006473
      2.37170     -3.46190      5.69389         0.008593      0.000050      0.007120
     -5.06999     -1.71522      9.73524        -0.006709     -0.008595     -0.000852
     -4.24550     -3.35489      7.82470        -0.000241     -0.001452     -0.003896
     -3.37928     -0.84457      7.87971        -0.005763      0.000018      0.003137
     -1.80114      0.16614      9.78215        -0.001954      0.005805     -0.002411
     -1.79201      1.37112      2.46507        -0.004057      0.001575      0.000281
     -1.76037      1.14127      7.33531        -0.007001      0.000076     -0.004351
     -0.91156      1.81587      4.89656         0.000136      0.001751     -0.001179
     -0.80137      3.50938      6.93706         0.006872     -0.002076      0.001409
     -0.76899     -1.32278      7.80135        -0.005083      0.001733      0.000667
     -0.55211     -1.02635     11.86610        -0.005589      0.001367     -0.002237
     -0.37683     -4.50014      4.77437         0.042117      0.036571     -0.003416
      0.67153     -3.50136      7.70702        -0.007680     -0.000130      0.003567
      0.81922      5.57991      6.65385        -0.005407      0.005699     -0.005460
      0.77934      1.14637      2.90931        -0.003767     -0.005279      0.000102
      0.89946     -1.83087      9.81065        -0.002852      0.004010     -0.000489
      0.87131      1.43521      6.88132        -0.005775     -0.008923      0.002583
      1.46274     -4.94900      9.80462        -0.005019     -0.004047     -0.000591
      1.90459     -1.19938      7.45997        -0.003544     -0.005255     -0.001995
      1.77281     -0.39098      4.86294         0.005177     -0.002733     -0.000109
     -2.12364      1.08548     12.19836        -0.002318      0.004041     -0.002509
      2.05616     -1.31554     12.15309        -0.005443     -0.002780      0.001000
     -1.77069      5.89576      7.25180        -0.004334     -0.006071      0.000060
      3.36203      1.17269      3.38286        -0.002823     -0.004191     -0.004160
      3.66563      0.89664      6.60926        -0.002891     -0.002164      0.002242
      4.50200      3.40611      6.94736        -0.007454     -0.000266     -0.004529
     -4.64634     -1.81716      8.16624        -0.007658     -0.005057     -0.001096
     -1.90933     -0.23560      8.19373        -0.009984      0.003206     -0.002235
     -1.90074     -0.28996     11.35043        -0.007146      0.006870     -0.005528
     -0.69558      5.04248      6.39712        -0.005171     -0.004485     -0.002941
     -0.58743      1.93435      6.48924        -0.004755     -0.004314     -0.001295
     -0.55470      1.96687      3.31679        -0.003003     -0.001453     -0.003079
      0.70713     -1.93047      8.20409        -0.010222      0.000579      0.000428
      0.73539     -1.92618     11.41307        -0.009963      0.000804     -0.001883
      0.84043     -5.00735      8.31181        -0.008479     -0.001717     -0.001243
      2.02991      0.24578      3.39991        -0.004056     -0.007398     -0.003692
      4.89738      1.87947      6.46590        -0.007641     -0.001269     -0.000625
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.86994861 eV

  ML energy  without entropy=     -320.86994861  ML energy(sigma->0) =     -320.86994861

      MLFF:  cpu time      0.0112: real time      0.0121
     LOOP+:  cpu time      0.0112: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.16073554 E(eV): -.32086995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1708  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31519   -14.27881   -13.98448     0.59370    -0.74926    -0.69176
  in kB     -28.50625   -28.43381   -27.84770     1.18225    -1.49202    -1.37751
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -28.506     -28.434     -27.848       1.182      -1.492      -1.377
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08463      0.23988      6.50722        -0.002946     -0.005938      0.002079
      0.60659     -3.91598      4.82414         0.040831      0.011322      0.007320
      1.78562     -3.18939      4.80230         0.047307      0.000188      0.020177
      1.59838     -2.04014      4.83557         0.011490      0.000583      0.003051
     -1.67143      3.44296      8.74498         0.013913     -0.000662      0.006460
      2.37218     -3.46190      5.69428         0.008565      0.000072      0.007106
     -5.07006     -1.71531      9.73523        -0.006694     -0.008570     -0.000849
     -4.24550     -3.35490      7.82466        -0.000231     -0.001445     -0.003878
     -3.37934     -0.84457      7.87974        -0.005747      0.000026      0.003140
     -1.80116      0.16620      9.78213        -0.001927      0.005783     -0.002399
     -1.79205      1.37114      2.46507        -0.004042      0.001576      0.000274
     -1.76044      1.14127      7.33526        -0.006989      0.000088     -0.004327
     -0.91156      1.81589      4.89654         0.000122      0.001750     -0.001174
     -0.80130      3.50936      6.93707         0.006860     -0.002064      0.001407
     -0.76904     -1.32277      7.80136        -0.005072      0.001734      0.000651
     -0.55217     -1.02634     11.86607        -0.005576      0.001354     -0.002216
     -0.37639     -4.49975      4.77434         0.042102      0.036357     -0.003436
      0.67145     -3.50136      7.70705        -0.007660     -0.000130      0.003551
      0.81916      5.57997      6.65379        -0.005405      0.005709     -0.005439
      0.77931      1.14631      2.90931        -0.003762     -0.005262      0.000103
      0.89943     -1.83083      9.81065        -0.002865      0.003998     -0.000489
      0.87125      1.43512      6.88135        -0.005770     -0.008902      0.002575
      1.46269     -4.94904      9.80462        -0.005037     -0.004045     -0.000589
      1.90455     -1.19944      7.45995        -0.003540     -0.005244     -0.001990
      1.77287     -0.39101      4.86294         0.005170     -0.002710     -0.000110
     -2.12366      1.08553     12.19834        -0.002287      0.004037     -0.002496
      2.05610     -1.31557     12.15310        -0.005421     -0.002776      0.000987
     -1.77073      5.89569      7.25180        -0.004344     -0.006065      0.000059
      3.36200      1.17265      3.38282        -0.002811     -0.004190     -0.004197
      3.66560      0.89661      6.60929        -0.002893     -0.002154      0.002272
      4.50193      3.40611      6.94732        -0.007431     -0.000264     -0.004510
     -4.64638     -1.81719      8.16623        -0.007633     -0.005040     -0.001090
     -1.90939     -0.23558      8.19371        -0.009952      0.003206     -0.002221
     -1.90079     -0.28992     11.35040        -0.007114      0.006857     -0.005501
     -0.69561      5.04246      6.39710        -0.005166     -0.004462     -0.002930
     -0.58745      1.93432      6.48923        -0.004758     -0.004292     -0.001286
     -0.55472      1.96686      3.31678        -0.003000     -0.001443     -0.003064
      0.70707     -1.93047      8.20409        -0.010209      0.000576      0.000420
      0.73533     -1.92618     11.41305        -0.009937      0.000800     -0.001875
      0.84038     -5.00736      8.31180        -0.008458     -0.001715     -0.001258
      2.02988      0.24574      3.39989        -0.004050     -0.007376     -0.003698
      4.89733      1.87946      6.46590        -0.007631     -0.001269     -0.000612
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87009030 eV

  ML energy  without entropy=     -320.87009030  ML energy(sigma->0) =     -320.87009030

      MLFF:  cpu time      0.0104: real time      0.0136
     LOOP+:  cpu time      0.0104: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.16245825 E(eV): -.32087009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1709  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31511   -14.27834   -13.98313     0.59473    -0.74865    -0.69209
  in kB     -28.50608   -28.43286   -27.84501     1.18430    -1.49081    -1.37818
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -28.506     -28.433     -27.845       1.184      -1.491      -1.378
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08461      0.23984      6.50724        -0.002950     -0.005920      0.002081
      0.60716     -3.91582      4.82425         0.040757      0.011257      0.007284
      1.78629     -3.18939      4.80258         0.047176      0.000215      0.020118
      1.59903     -2.04011      4.83574         0.011446      0.000585      0.003036
     -1.67065      3.44293      8.74535         0.013883     -0.000653      0.006448
      2.37266     -3.46190      5.69468         0.008538      0.000093      0.007092
     -5.07013     -1.71540      9.73522        -0.006680     -0.008545     -0.000846
     -4.24551     -3.35492      7.82462        -0.000222     -0.001438     -0.003861
     -3.37940     -0.84457      7.87977        -0.005731      0.000033      0.003143
     -1.80118      0.16626      9.78210        -0.001900      0.005761     -0.002387
     -1.79209      1.37115      2.46508        -0.004028      0.001578      0.000266
     -1.76052      1.14127      7.33521        -0.006977      0.000101     -0.004302
     -0.91156      1.81590      4.89653         0.000107      0.001749     -0.001168
     -0.80123      3.50934      6.93709         0.006848     -0.002051      0.001406
     -0.76909     -1.32275      7.80137        -0.005062      0.001734      0.000636
     -0.55223     -1.02632     11.86605        -0.005563      0.001342     -0.002195
     -0.37595     -4.49936      4.77430         0.042086      0.036144     -0.003456
      0.67137     -3.50137      7.70709        -0.007640     -0.000130      0.003535
      0.81911      5.58003      6.65373        -0.005403      0.005720     -0.005419
      0.77927      1.14626      2.90932        -0.003756     -0.005245      0.000105
      0.89940     -1.83078      9.81064        -0.002878      0.003986     -0.000488
      0.87119      1.43503      6.88138        -0.005766     -0.008880      0.002567
      1.46264     -4.94908      9.80461        -0.005055     -0.004044     -0.000586
      1.90452     -1.19949      7.45993        -0.003536     -0.005232     -0.001984
      1.77292     -0.39104      4.86294         0.005162     -0.002687     -0.000112
     -2.12369      1.08557     12.19831        -0.002257      0.004033     -0.002482
      2.05605     -1.31560     12.15311        -0.005399     -0.002771      0.000975
     -1.77078      5.89563      7.25180        -0.004355     -0.006059      0.000059
      3.36197      1.17260      3.38277        -0.002799     -0.004189     -0.004233
      3.66557      0.89659      6.60931        -0.002895     -0.002144      0.002301
      4.50185      3.40611      6.94727        -0.007407     -0.000262     -0.004491
     -4.64643     -1.81722      8.16622        -0.007608     -0.005022     -0.001083
     -1.90945     -0.23556      8.19370        -0.009920      0.003205     -0.002208
     -1.90083     -0.28987     11.35037        -0.007083      0.006844     -0.005473
     -0.69564      5.04243      6.39708        -0.005162     -0.004439     -0.002919
     -0.58748      1.93430      6.48922        -0.004760     -0.004271     -0.001277
     -0.55473      1.96685      3.31676        -0.002997     -0.001433     -0.003049
      0.70701     -1.93046      8.20409        -0.010196      0.000573      0.000413
      0.73527     -1.92617     11.41304        -0.009912      0.000796     -0.001867
      0.84033     -5.00737      8.31179        -0.008436     -0.001712     -0.001274
      2.02986      0.24569      3.39987        -0.004044     -0.007353     -0.003704
      4.89729      1.87945      6.46590        -0.007627     -0.001267     -0.000597
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87023159 eV

  ML energy  without entropy=     -320.87023159  ML energy(sigma->0) =     -320.87023159

      MLFF:  cpu time      0.0100: real time      0.0188
     LOOP+:  cpu time      0.0100: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.16418037 E(eV): -.32087023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1710  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31502   -14.27786   -13.98179     0.59575    -0.74805    -0.69242
  in kB     -28.50592   -28.43191   -27.84235     1.18633    -1.48961    -1.37884
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -28.506     -28.432     -27.842       1.186      -1.490      -1.379
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08459      0.23980      6.50725        -0.002954     -0.005902      0.002082
      0.60773     -3.91566      4.82435         0.040682      0.011192      0.007247
      1.78695     -3.18938      4.80286         0.047046      0.000241      0.020060
      1.59968     -2.04008      4.83591         0.011402      0.000588      0.003021
     -1.66987      3.44289      8.74571         0.013854     -0.000644      0.006436
      2.37314     -3.46190      5.69508         0.008511      0.000113      0.007077
     -5.07020     -1.71549      9.73521        -0.006666     -0.008520     -0.000844
     -4.24551     -3.35493      7.82458        -0.000213     -0.001431     -0.003843
     -3.37946     -0.84457      7.87981        -0.005715      0.000040      0.003146
     -1.80120      0.16632      9.78208        -0.001874      0.005739     -0.002375
     -1.79214      1.37117      2.46508        -0.004013      0.001579      0.000259
     -1.76059      1.14127      7.33517        -0.006965      0.000113     -0.004277
     -0.91156      1.81592      4.89652         0.000093      0.001749     -0.001162
     -0.80116      3.50932      6.93710         0.006836     -0.002039      0.001404
     -0.76915     -1.32273      7.80137        -0.005051      0.001735      0.000620
     -0.55228     -1.02631     11.86603        -0.005550      0.001330     -0.002174
     -0.37551     -4.49898      4.77427         0.042071      0.035932     -0.003476
      0.67128     -3.50137      7.70713        -0.007620     -0.000129      0.003519
      0.81905      5.58009      6.65367        -0.005401      0.005730     -0.005398
      0.77923      1.14620      2.90932        -0.003751     -0.005228      0.000106
      0.89937     -1.83074      9.81064        -0.002891      0.003974     -0.000488
      0.87113      1.43493      6.88140        -0.005762     -0.008859      0.002559
      1.46259     -4.94912      9.80460        -0.005073     -0.004042     -0.000584
      1.90448     -1.19955      7.45991        -0.003531     -0.005220     -0.001979
      1.77298     -0.39107      4.86294         0.005154     -0.002665     -0.000114
     -2.12371      1.08561     12.19828        -0.002227      0.004029     -0.002469
      2.05599     -1.31563     12.15312        -0.005377     -0.002766      0.000963
     -1.77082      5.89557      7.25180        -0.004365     -0.006054      0.000058
      3.36194      1.17256      3.38273        -0.002787     -0.004188     -0.004269
      3.66554      0.89657      6.60933        -0.002897     -0.002133      0.002330
      4.50177      3.40611      6.94722        -0.007384     -0.000260     -0.004472
     -4.64648     -1.81725      8.16622        -0.007583     -0.005004     -0.001077
     -1.90951     -0.23554      8.19369        -0.009888      0.003205     -0.002194
     -1.90087     -0.28983     11.35033        -0.007052      0.006831     -0.005445
     -0.69567      5.04240      6.39706        -0.005157     -0.004416     -0.002909
     -0.58751      1.93427      6.48921        -0.004762     -0.004249     -0.001269
     -0.55475      1.96684      3.31674        -0.002995     -0.001423     -0.003035
      0.70695     -1.93046      8.20410        -0.010182      0.000569      0.000406
      0.73521     -1.92617     11.41303        -0.009886      0.000792     -0.001859
      0.84028     -5.00738      8.31178        -0.008415     -0.001710     -0.001289
      2.02984      0.24565      3.39985        -0.004038     -0.007331     -0.003710
      4.89724      1.87945      6.46589        -0.007623     -0.001265     -0.000581
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87037248 eV

  ML energy  without entropy=     -320.87037248  ML energy(sigma->0) =     -320.87037248

      MLFF:  cpu time      0.0101: real time      0.0143
     LOOP+:  cpu time      0.0101: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.16590190 E(eV): -.32087037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1711  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31494   -14.27738   -13.98046     0.59677    -0.74745    -0.69276
  in kB     -28.50575   -28.43095   -27.83970     1.18837    -1.48841    -1.37951
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -28.505     -28.431     -27.840       1.188      -1.488      -1.379
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08457      0.23977      6.50726        -0.002958     -0.005884      0.002084
      0.60830     -3.91550      4.82445         0.040608      0.011127      0.007211
      1.78761     -3.18938      4.80315         0.046916      0.000266      0.020002
      1.60032     -2.04005      4.83608         0.011358      0.000590      0.003007
     -1.66909      3.44285      8.74607         0.013824     -0.000636      0.006423
      2.37362     -3.46190      5.69548         0.008484      0.000134      0.007063
     -5.07027     -1.71558      9.73520        -0.006651     -0.008495     -0.000841
     -4.24551     -3.35495      7.82453        -0.000204     -0.001425     -0.003826
     -3.37952     -0.84457      7.87984        -0.005699      0.000047      0.003148
     -1.80122      0.16638      9.78205        -0.001847      0.005717     -0.002363
     -1.79218      1.37119      2.46508        -0.003999      0.001580      0.000252
     -1.76066      1.14127      7.33512        -0.006952      0.000125     -0.004253
     -0.91156      1.81594      4.89651         0.000079      0.001748     -0.001157
     -0.80108      3.50929      6.93711         0.006824     -0.002027      0.001402
     -0.76920     -1.32271      7.80138        -0.005040      0.001736      0.000604
     -0.55234     -1.02629     11.86600        -0.005536      0.001317     -0.002154
     -0.37507     -4.49859      4.77423         0.042054      0.035721     -0.003496
      0.67120     -3.50137      7.70717        -0.007600     -0.000129      0.003502
      0.81899      5.58015      6.65362        -0.005399      0.005740     -0.005378
      0.77919      1.14615      2.90932        -0.003746     -0.005210      0.000108
      0.89934     -1.83070      9.81063        -0.002904      0.003962     -0.000488
      0.87107      1.43484      6.88143        -0.005757     -0.008838      0.002551
      1.46254     -4.94917      9.80460        -0.005091     -0.004040     -0.000581
      1.90444     -1.19960      7.45989        -0.003527     -0.005208     -0.001974
      1.77303     -0.39110      4.86294         0.005146     -0.002643     -0.000116
     -2.12374      1.08565     12.19826        -0.002198      0.004026     -0.002456
      2.05593     -1.31566     12.15313        -0.005356     -0.002762      0.000951
     -1.77087      5.89550      7.25180        -0.004376     -0.006048      0.000058
      3.36191      1.17251      3.38269        -0.002775     -0.004187     -0.004305
      3.66551      0.89655      6.60936        -0.002898     -0.002123      0.002358
      4.50169      3.40610      6.94717        -0.007361     -0.000258     -0.004453
     -4.64652     -1.81728      8.16621        -0.007559     -0.004987     -0.001070
     -1.90957     -0.23552      8.19367        -0.009856      0.003204     -0.002180
     -1.90091     -0.28979     11.35030        -0.007020      0.006817     -0.005418
     -0.69570      5.04238      6.39704        -0.005153     -0.004393     -0.002898
     -0.58754      1.93425      6.48921        -0.004764     -0.004227     -0.001260
     -0.55477      1.96683      3.31672        -0.002992     -0.001413     -0.003020
      0.70689     -1.93046      8.20410        -0.010169      0.000566      0.000399
      0.73515     -1.92616     11.41302        -0.009861      0.000788     -0.001851
      0.84023     -5.00739      8.31178        -0.008394     -0.001708     -0.001305
      2.02981      0.24560      3.39983        -0.004032     -0.007309     -0.003715
      4.89720      1.87944      6.46589        -0.007619     -0.001263     -0.000566
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87051298 eV

  ML energy  without entropy=     -320.87051298  ML energy(sigma->0) =     -320.87051298

      MLFF:  cpu time      0.0100: real time      0.0273
     LOOP+:  cpu time      0.0100: real time      0.0273

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.16762285 E(eV): -.32087051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1712  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31485   -14.27689   -13.97914     0.59779    -0.74684    -0.69310
  in kB     -28.50558   -28.42998   -27.83706     1.19039    -1.48721    -1.38018
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -28.505     -28.430     -27.837       1.190      -1.487      -1.380
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08456      0.23973      6.50728        -0.002961     -0.005866      0.002086
      0.60887     -3.91534      4.82455         0.040533      0.011062      0.007175
      1.78827     -3.18938      4.80343         0.046786      0.000292      0.019944
      1.60096     -2.04001      4.83626         0.011314      0.000592      0.002992
     -1.66831      3.44281      8.74643         0.013795     -0.000627      0.006410
      2.37410     -3.46189      5.69587         0.008457      0.000154      0.007048
     -5.07034     -1.71567      9.73519        -0.006637     -0.008470     -0.000839
     -4.24552     -3.35496      7.82449        -0.000195     -0.001418     -0.003809
     -3.37958     -0.84457      7.87987        -0.005683      0.000054      0.003151
     -1.80124      0.16644      9.78203        -0.001820      0.005695     -0.002351
     -1.79222      1.37120      2.46509        -0.003985      0.001582      0.000244
     -1.76074      1.14127      7.33508        -0.006940      0.000137     -0.004228
     -0.91156      1.81596      4.89649         0.000065      0.001747     -0.001151
     -0.80101      3.50927      6.93713         0.006811     -0.002015      0.001400
     -0.76925     -1.32269      7.80139        -0.005029      0.001736      0.000589
     -0.55240     -1.02628     11.86598        -0.005523      0.001305     -0.002133
     -0.37463     -4.49821      4.77420         0.042037      0.035510     -0.003516
      0.67112     -3.50137      7.70720        -0.007581     -0.000128      0.003486
      0.81894      5.58021      6.65356        -0.005397      0.005749     -0.005358
      0.77915      1.14609      2.90932        -0.003740     -0.005193      0.000109
      0.89931     -1.83066      9.81063        -0.002916      0.003950     -0.000488
      0.87101      1.43475      6.88146        -0.005753     -0.008817      0.002542
      1.46248     -4.94921      9.80459        -0.005108     -0.004038     -0.000579
      1.90441     -1.19966      7.45986        -0.003523     -0.005196     -0.001968
      1.77309     -0.39112      4.86294         0.005138     -0.002621     -0.000118
     -2.12376      1.08570     12.19823        -0.002168      0.004022     -0.002443
      2.05587     -1.31569     12.15314        -0.005334     -0.002757      0.000939
     -1.77092      5.89544      7.25180        -0.004386     -0.006041      0.000057
      3.36188      1.17247      3.38264        -0.002764     -0.004185     -0.004340
      3.66548      0.89652      6.60938        -0.002900     -0.002113      0.002386
      4.50161      3.40610      6.94712        -0.007337     -0.000256     -0.004434
     -4.64657     -1.81731      8.16621        -0.007534     -0.004969     -0.001064
     -1.90963     -0.23550      8.19366        -0.009824      0.003204     -0.002166
     -1.90096     -0.28975     11.35027        -0.006989      0.006804     -0.005390
     -0.69573      5.04235      6.39703        -0.005149     -0.004370     -0.002887
     -0.58757      1.93422      6.48920        -0.004766     -0.004206     -0.001251
     -0.55479      1.96682      3.31670        -0.002990     -0.001402     -0.003005
      0.70683     -1.93045      8.20410        -0.010156      0.000562      0.000392
      0.73509     -1.92616     11.41301        -0.009835      0.000784     -0.001843
      0.84018     -5.00740      8.31177        -0.008373     -0.001706     -0.001320
      2.02979      0.24556      3.39980        -0.004026     -0.007287     -0.003721
      4.89715      1.87943      6.46588        -0.007615     -0.001261     -0.000550
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87065307 eV

  ML energy  without entropy=     -320.87065307  ML energy(sigma->0) =     -320.87065307

      MLFF:  cpu time      0.0100: real time      0.0152
     LOOP+:  cpu time      0.0100: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.16934321 E(eV): -.32087065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1713  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31477   -14.27640   -13.97783     0.59880    -0.74624    -0.69343
  in kB     -28.50540   -28.42901   -27.83445     1.19240    -1.48602    -1.38085
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.26 kB
  Total+kin.   -28.505     -28.429     -27.834       1.192      -1.486      -1.381
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08454      0.23969      6.50729        -0.002965     -0.005848      0.002087
      0.60945     -3.91518      4.82466         0.040460      0.010998      0.007138
      1.78894     -3.18938      4.80371         0.046657      0.000317      0.019886
      1.60161     -2.03998      4.83643         0.011271      0.000594      0.002978
     -1.66753      3.44278      8.74679         0.013766     -0.000619      0.006397
      2.37458     -3.46189      5.69627         0.008430      0.000174      0.007034
     -5.07041     -1.71576      9.73519        -0.006623     -0.008444     -0.000836
     -4.24552     -3.35498      7.82445        -0.000187     -0.001411     -0.003791
     -3.37964     -0.84457      7.87990        -0.005667      0.000062      0.003154
     -1.80126      0.16650      9.78200        -0.001794      0.005673     -0.002339
     -1.79226      1.37122      2.46509        -0.003971      0.001583      0.000237
     -1.76081      1.14127      7.33503        -0.006927      0.000148     -0.004204
     -0.91155      1.81598      4.89648         0.000051      0.001746     -0.001145
     -0.80094      3.50925      6.93714         0.006799     -0.002003      0.001398
     -0.76931     -1.32268      7.80139        -0.005018      0.001737      0.000573
     -0.55246     -1.02626     11.86596        -0.005510      0.001293     -0.002112
     -0.37419     -4.49783      4.77416         0.042019      0.035301     -0.003537
      0.67104     -3.50137      7.70724        -0.007561     -0.000128      0.003470
      0.81888      5.58027      6.65350        -0.005395      0.005759     -0.005338
      0.77911      1.14604      2.90932        -0.003735     -0.005176      0.000111
      0.89928     -1.83061      9.81062        -0.002929      0.003937     -0.000488
      0.87095      1.43465      6.88148        -0.005748     -0.008795      0.002534
      1.46243     -4.94925      9.80459        -0.005125     -0.004036     -0.000576
      1.90437     -1.19971      7.45984        -0.003518     -0.005184     -0.001962
      1.77314     -0.39115      4.86294         0.005130     -0.002599     -0.000119
     -2.12379      1.08574     12.19821        -0.002139      0.004018     -0.002429
      2.05582     -1.31572     12.15316        -0.005312     -0.002752      0.000927
     -1.77096      5.89537      7.25180        -0.004396     -0.006035      0.000056
      3.36185      1.17243      3.38260        -0.002752     -0.004184     -0.004374
      3.66545      0.89650      6.60940        -0.002902     -0.002103      0.002414
      4.50154      3.40610      6.94708        -0.007314     -0.000254     -0.004415
     -4.64661     -1.81734      8.16620        -0.007509     -0.004951     -0.001058
     -1.90968     -0.23548      8.19365        -0.009793      0.003203     -0.002152
     -1.90100     -0.28971     11.35023        -0.006959      0.006791     -0.005363
     -0.69576      5.04232      6.39701        -0.005144     -0.004348     -0.002876
     -0.58760      1.93419      6.48919        -0.004767     -0.004184     -0.001243
     -0.55481      1.96682      3.31668        -0.002987     -0.001392     -0.002991
      0.70677     -1.93045      8.20410        -0.010142      0.000559      0.000385
      0.73503     -1.92615     11.41300        -0.009810      0.000780     -0.001835
      0.84013     -5.00741      8.31176        -0.008352     -0.001703     -0.001335
      2.02976      0.24552      3.39978        -0.004020     -0.007264     -0.003726
      4.89711      1.87942      6.46588        -0.007611     -0.001259     -0.000535
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87079277 eV

  ML energy  without entropy=     -320.87079277  ML energy(sigma->0) =     -320.87079277

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.17106298 E(eV): -.32087079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1714  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31468   -14.27591   -13.97652     0.59980    -0.74564    -0.69377
  in kB     -28.50523   -28.42803   -27.83185     1.19441    -1.48482    -1.38152
  external pressure =      -28.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.505     -28.428     -27.832       1.194      -1.485      -1.381
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08452      0.23965      6.50730        -0.002969     -0.005830      0.002089
      0.61002     -3.91503      4.82476         0.040386      0.010934      0.007102
      1.78960     -3.18937      4.80399         0.046527      0.000341      0.019828
      1.60225     -2.03995      4.83660         0.011228      0.000596      0.002963
     -1.66675      3.44274      8.74716         0.013737     -0.000611      0.006384
      2.37506     -3.46188      5.69667         0.008403      0.000193      0.007019
     -5.07048     -1.71585      9.73518        -0.006609     -0.008419     -0.000833
     -4.24552     -3.35499      7.82441        -0.000178     -0.001404     -0.003774
     -3.37970     -0.84457      7.87994        -0.005651      0.000069      0.003156
     -1.80128      0.16656      9.78198        -0.001768      0.005651     -0.002327
     -1.79231      1.37124      2.46509        -0.003957      0.001584      0.000230
     -1.76089      1.14127      7.33499        -0.006915      0.000160     -0.004179
     -0.91155      1.81600      4.89647         0.000037      0.001746     -0.001140
     -0.80087      3.50923      6.93716         0.006786     -0.001991      0.001396
     -0.76936     -1.32266      7.80140        -0.005007      0.001738      0.000558
     -0.55252     -1.02625     11.86593        -0.005497      0.001281     -0.002092
     -0.37374     -4.49745      4.77412         0.042001      0.035092     -0.003557
      0.67096     -3.50137      7.70728        -0.007541     -0.000128      0.003454
      0.81882      5.58033      6.65345        -0.005393      0.005768     -0.005317
      0.77907      1.14598      2.90932        -0.003729     -0.005158      0.000112
      0.89925     -1.83057      9.81062        -0.002941      0.003925     -0.000487
      0.87089      1.43456      6.88151        -0.005744     -0.008774      0.002526
      1.46238     -4.94929      9.80458        -0.005141     -0.004034     -0.000574
      1.90433     -1.19977      7.45982        -0.003514     -0.005172     -0.001957
      1.77319     -0.39118      4.86294         0.005122     -0.002578     -0.000121
     -2.12381      1.08578     12.19818        -0.002110      0.004014     -0.002416
      2.05576     -1.31575     12.15317        -0.005291     -0.002747      0.000915
     -1.77101      5.89531      7.25180        -0.004406     -0.006029      0.000056
      3.36182      1.17238      3.38256        -0.002741     -0.004183     -0.004408
      3.66541      0.89648      6.60943        -0.002903     -0.002093      0.002441
      4.50146      3.40609      6.94703        -0.007291     -0.000253     -0.004397
     -4.64666     -1.81737      8.16619        -0.007485     -0.004933     -0.001052
     -1.90974     -0.23546      8.19363        -0.009761      0.003202     -0.002139
     -1.90104     -0.28967     11.35020        -0.006928      0.006778     -0.005335
     -0.69579      5.04230      6.39699        -0.005140     -0.004325     -0.002865
     -0.58762      1.93417      6.48918        -0.004769     -0.004162     -0.001234
     -0.55482      1.96681      3.31667        -0.002984     -0.001382     -0.002976
      0.70670     -1.93045      8.20411        -0.010129      0.000556      0.000378
      0.73497     -1.92615     11.41299        -0.009785      0.000776     -0.001827
      0.84008     -5.00742      8.31175        -0.008331     -0.001701     -0.001350
      2.02974      0.24547      3.39976        -0.004014     -0.007242     -0.003731
      4.89706      1.87942      6.46588        -0.007607     -0.001257     -0.000520
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87093208 eV

  ML energy  without entropy=     -320.87093208  ML energy(sigma->0) =     -320.87093208

      MLFF:  cpu time      0.0106: real time      0.0128
     LOOP+:  cpu time      0.0106: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.17278218 E(eV): -.32087093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1715  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31459   -14.27542   -13.97522     0.60081    -0.74504    -0.69411
  in kB     -28.50505   -28.42705   -27.82926     1.19640    -1.48363    -1.38220
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.505     -28.427     -27.829       1.196      -1.484      -1.382
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08450      0.23962      6.50731        -0.002972     -0.005813      0.002090
      0.61059     -3.91487      4.82486         0.040312      0.010869      0.007066
      1.79026     -3.18937      4.80428         0.046398      0.000366      0.019771
      1.60289     -2.03992      4.83677         0.011185      0.000598      0.002949
     -1.66597      3.44270      8.74752         0.013709     -0.000602      0.006371
      2.37554     -3.46187      5.69707         0.008377      0.000213      0.007005
     -5.07055     -1.71594      9.73517        -0.006594     -0.008393     -0.000831
     -4.24552     -3.35501      7.82437        -0.000170     -0.001397     -0.003757
     -3.37976     -0.84457      7.87997        -0.005635      0.000076      0.003159
     -1.80130      0.16662      9.78195        -0.001741      0.005629     -0.002315
     -1.79235      1.37125      2.46509        -0.003943      0.001585      0.000223
     -1.76096      1.14127      7.33494        -0.006902      0.000172     -0.004155
     -0.91155      1.81601      4.89646         0.000023      0.001745     -0.001134
     -0.80080      3.50921      6.93717         0.006774     -0.001979      0.001394
     -0.76941     -1.32264      7.80141        -0.004996      0.001738      0.000543
     -0.55258     -1.02624     11.86591        -0.005484      0.001269     -0.002071
     -0.37330     -4.49707      4.77409         0.041983      0.034885     -0.003577
      0.67088     -3.50137      7.70732        -0.007522     -0.000127      0.003438
      0.81877      5.58039      6.65339        -0.005391      0.005778     -0.005297
      0.77903      1.14593      2.90932        -0.003724     -0.005141      0.000114
      0.89922     -1.83053      9.81061        -0.002953      0.003913     -0.000487
      0.87083      1.43446      6.88154        -0.005739     -0.008753      0.002518
      1.46232     -4.94934      9.80457        -0.005158     -0.004032     -0.000571
      1.90429     -1.19982      7.45980        -0.003510     -0.005160     -0.001951
      1.77325     -0.39121      4.86293         0.005114     -0.002556     -0.000123
     -2.12383      1.08582     12.19815        -0.002082      0.004010     -0.002403
      2.05570     -1.31578     12.15318        -0.005269     -0.002742      0.000903
     -1.77105      5.89525      7.25180        -0.004416     -0.006022      0.000055
      3.36179      1.17234      3.38251        -0.002729     -0.004182     -0.004441
      3.66538      0.89646      6.60945        -0.002905     -0.002083      0.002468
      4.50138      3.40609      6.94698        -0.007268     -0.000251     -0.004378
     -4.64670     -1.81740      8.16619        -0.007461     -0.004915     -0.001045
     -1.90980     -0.23544      8.19362        -0.009729      0.003202     -0.002125
     -1.90108     -0.28963     11.35017        -0.006897      0.006765     -0.005308
     -0.69582      5.04227      6.39697        -0.005135     -0.004302     -0.002854
     -0.58765      1.93414      6.48917        -0.004770     -0.004141     -0.001226
     -0.55484      1.96680      3.31665        -0.002982     -0.001371     -0.002962
      0.70664     -1.93044      8.20411        -0.010116      0.000552      0.000371
      0.73491     -1.92615     11.41298        -0.009760      0.000772     -0.001819
      0.84003     -5.00743      8.31175        -0.008311     -0.001699     -0.001364
      2.02971      0.24543      3.39974        -0.004008     -0.007220     -0.003736
      4.89701      1.87941      6.46587        -0.007602     -0.001255     -0.000505
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87107100 eV

  ML energy  without entropy=     -320.87107100  ML energy(sigma->0) =     -320.87107100

      MLFF:  cpu time      0.0108: real time      0.0125
     LOOP+:  cpu time      0.0108: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.17450079 E(eV): -.32087107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1716  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31450   -14.27492   -13.97393     0.60180    -0.74445    -0.69445
  in kB     -28.50487   -28.42606   -27.82670     1.19839    -1.48244    -1.38287
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.505     -28.426     -27.827       1.198      -1.482      -1.383
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08448      0.23958      6.50733        -0.002976     -0.005795      0.002091
      0.61116     -3.91471      4.82496         0.040238      0.010805      0.007029
      1.79092     -3.18937      4.80456         0.046269      0.000389      0.019713
      1.60353     -2.03988      4.83694         0.011142      0.000600      0.002934
     -1.66519      3.44267      8.74788         0.013680     -0.000594      0.006357
      2.37602     -3.46187      5.69747         0.008350      0.000232      0.006990
     -5.07062     -1.71603      9.73516        -0.006580     -0.008367     -0.000828
     -4.24552     -3.35502      7.82433        -0.000161     -0.001390     -0.003739
     -3.37982     -0.84457      7.88000        -0.005620      0.000083      0.003162
     -1.80132      0.16668      9.78193        -0.001715      0.005608     -0.002303
     -1.79239      1.37127      2.46510        -0.003929      0.001586      0.000216
     -1.76103      1.14127      7.33490        -0.006889      0.000184     -0.004130
     -0.91155      1.81603      4.89645         0.000010      0.001744     -0.001128
     -0.80072      3.50919      6.93719         0.006762     -0.001967      0.001392
     -0.76947     -1.32262      7.80141        -0.004985      0.001738      0.000528
     -0.55264     -1.02622     11.86589        -0.005472      0.001257     -0.002051
     -0.37285     -4.49669      4.77405         0.041964      0.034678     -0.003598
      0.67080     -3.50137      7.70735        -0.007502     -0.000127      0.003422
      0.81871      5.58045      6.65333        -0.005388      0.005787     -0.005277
      0.77899      1.14587      2.90932        -0.003718     -0.005123      0.000116
      0.89919     -1.83049      9.81061        -0.002965      0.003901     -0.000487
      0.87077      1.43437      6.88157        -0.005734     -0.008731      0.002510
      1.46227     -4.94938      9.80457        -0.005174     -0.004030     -0.000568
      1.90426     -1.19988      7.45978        -0.003505     -0.005147     -0.001946
      1.77330     -0.39124      4.86293         0.005105     -0.002535     -0.000125
     -2.12386      1.08587     12.19813        -0.002053      0.004006     -0.002390
      2.05565     -1.31581     12.15319        -0.005248     -0.002737      0.000891
     -1.77110      5.89518      7.25180        -0.004426     -0.006015      0.000054
      3.36176      1.17229      3.38246        -0.002718     -0.004181     -0.004474
      3.66535      0.89643      6.60948        -0.002907     -0.002073      0.002494
      4.50130      3.40609      6.94694        -0.007245     -0.000249     -0.004359
     -4.64675     -1.81743      8.16618        -0.007436     -0.004897     -0.001039
     -1.90986     -0.23542      8.19361        -0.009698      0.003201     -0.002111
     -1.90113     -0.28959     11.35014        -0.006867      0.006752     -0.005280
     -0.69585      5.04224      6.39696        -0.005131     -0.004279     -0.002844
     -0.58768      1.93412      6.48917        -0.004772     -0.004119     -0.001217
     -0.55486      1.96679      3.31663        -0.002979     -0.001361     -0.002947
      0.70658     -1.93044      8.20411        -0.010102      0.000549      0.000364
      0.73485     -1.92614     11.41296        -0.009735      0.000768     -0.001812
      0.83998     -5.00744      8.31174        -0.008290     -0.001697     -0.001378
      2.02969      0.24538      3.39971        -0.004002     -0.007198     -0.003741
      4.89697      1.87940      6.46587        -0.007597     -0.001253     -0.000491
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87120952 eV

  ML energy  without entropy=     -320.87120952  ML energy(sigma->0) =     -320.87120952

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.17621883 E(eV): -.32087121E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1717  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31441   -14.27443   -13.97266     0.60280    -0.74385    -0.69478
  in kB     -28.50470   -28.42507   -27.82415     1.20036    -1.48125    -1.38354
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.504     -28.425     -27.824       1.200      -1.481      -1.383
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08446      0.23954      6.50734        -0.002979     -0.005777      0.002092
      0.61173     -3.91456      4.82506         0.040164      0.010741      0.006993
      1.79158     -3.18936      4.80484         0.046140      0.000413      0.019656
      1.60417     -2.03985      4.83710         0.011100      0.000601      0.002920
     -1.66441      3.44263      8.74824         0.013651     -0.000586      0.006344
      2.37650     -3.46186      5.69787         0.008324      0.000250      0.006976
     -5.07069     -1.71612      9.73515        -0.006566     -0.008341     -0.000825
     -4.24553     -3.35504      7.82429        -0.000153     -0.001383     -0.003722
     -3.37988     -0.84457      7.88004        -0.005604      0.000090      0.003164
     -1.80134      0.16674      9.78190        -0.001689      0.005586     -0.002292
     -1.79243      1.37129      2.46510        -0.003915      0.001587      0.000209
     -1.76111      1.14127      7.33485        -0.006877      0.000195     -0.004106
     -0.91155      1.81605      4.89643        -0.000004      0.001743     -0.001123
     -0.80065      3.50916      6.93720         0.006749     -0.001955      0.001390
     -0.76952     -1.32260      7.80142        -0.004975      0.001739      0.000513
     -0.55269     -1.02621     11.86587        -0.005459      0.001245     -0.002031
     -0.37241     -4.49632      4.77401         0.041945      0.034473     -0.003618
      0.67072     -3.50138      7.70739        -0.007483     -0.000127      0.003406
      0.81865      5.58051      6.65327        -0.005386      0.005796     -0.005257
      0.77895      1.14582      2.90932        -0.003713     -0.005106      0.000117
      0.89916     -1.83045      9.81060        -0.002978      0.003889     -0.000487
      0.87071      1.43428      6.88159        -0.005729     -0.008710      0.002501
      1.46221     -4.94942      9.80456        -0.005190     -0.004027     -0.000566
      1.90422     -1.19993      7.45976        -0.003501     -0.005135     -0.001940
      1.77336     -0.39126      4.86293         0.005097     -0.002514     -0.000126
     -2.12388      1.08591     12.19810        -0.002025      0.004001     -0.002377
      2.05559     -1.31583     12.15320        -0.005227     -0.002731      0.000879
     -1.77115      5.89512      7.25180        -0.004435     -0.006008      0.000053
      3.36173      1.17225      3.38242        -0.002707     -0.004180     -0.004507
      3.66532      0.89641      6.60950        -0.002908     -0.002063      0.002520
      4.50122      3.40609      6.94689        -0.007222     -0.000247     -0.004341
     -4.64680     -1.81746      8.16617        -0.007412     -0.004879     -0.001033
     -1.90992     -0.23540      8.19360        -0.009666      0.003200     -0.002098
     -1.90117     -0.28955     11.35010        -0.006836      0.006738     -0.005253
     -0.69589      5.04222      6.39694        -0.005127     -0.004256     -0.002833
     -0.58771      1.93409      6.48916        -0.004773     -0.004098     -0.001209
     -0.55488      1.96678      3.31661        -0.002977     -0.001351     -0.002933
      0.70652     -1.93044      8.20411        -0.010089      0.000545      0.000358
      0.73479     -1.92614     11.41295        -0.009710      0.000764     -0.001804
      0.83993     -5.00745      8.31173        -0.008269     -0.001694     -0.001393
      2.02967      0.24534      3.39969        -0.003997     -0.007176     -0.003745
      4.89692      1.87939      6.46587        -0.007592     -0.001251     -0.000476
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87134765 eV

  ML energy  without entropy=     -320.87134765  ML energy(sigma->0) =     -320.87134765

      MLFF:  cpu time      0.0100: real time      0.0163
     LOOP+:  cpu time      0.0100: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.17793630 E(eV): -.32087135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1718  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31432   -14.27392   -13.97138     0.60378    -0.74325    -0.69512
  in kB     -28.50452   -28.42407   -27.82162     1.20233    -1.48006    -1.38422
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.504     -28.424     -27.822       1.202      -1.480      -1.384
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08444      0.23951      6.50735        -0.002982     -0.005760      0.002093
      0.61231     -3.91440      4.82516         0.040090      0.010676      0.006957
      1.79224     -3.18936      4.80512         0.046012      0.000435      0.019598
      1.60481     -2.03981      4.83727         0.011058      0.000603      0.002906
     -1.66363      3.44260      8.74861         0.013622     -0.000578      0.006332
      2.37697     -3.46185      5.69827         0.008298      0.000269      0.006961
     -5.07076     -1.71621      9.73514        -0.006551     -0.008315     -0.000823
     -4.24553     -3.35505      7.82425        -0.000145     -0.001376     -0.003705
     -3.37994     -0.84457      7.88007        -0.005588      0.000097      0.003167
     -1.80136      0.16680      9.78188        -0.001664      0.005564     -0.002280
     -1.79248      1.37130      2.46510        -0.003901      0.001588      0.000202
     -1.76118      1.14128      7.33481        -0.006864      0.000207     -0.004082
     -0.91155      1.81607      4.89642        -0.000018      0.001742     -0.001117
     -0.80058      3.50914      6.93722         0.006736     -0.001944      0.001388
     -0.76957     -1.32258      7.80143        -0.004964      0.001739      0.000498
     -0.55275     -1.02620     11.86584        -0.005446      0.001233     -0.002011
     -0.37196     -4.49594      4.77397         0.041925      0.034268     -0.003638
      0.67064     -3.50138      7.70743        -0.007463     -0.000126      0.003390
      0.81859      5.58057      6.65322        -0.005384      0.005804     -0.005237
      0.77891      1.14576      2.90933        -0.003707     -0.005089      0.000119
      0.89913     -1.83041      9.81060        -0.002990      0.003876     -0.000486
      0.87065      1.43418      6.88162        -0.005724     -0.008688      0.002493
      1.46216     -4.94946      9.80456        -0.005206     -0.004025     -0.000563
      1.90418     -1.19999      7.45974        -0.003496     -0.005123     -0.001934
      1.77341     -0.39129      4.86293         0.005089     -0.002494     -0.000128
     -2.12390      1.08595     12.19808        -0.001997      0.003997     -0.002364
      2.05553     -1.31586     12.15321        -0.005206     -0.002726      0.000867
     -1.77119      5.89505      7.25180        -0.004445     -0.006001      0.000053
      3.36170      1.17221      3.38237        -0.002695     -0.004178     -0.004539
      3.66529      0.89639      6.60953        -0.002910     -0.002053      0.002546
      4.50115      3.40608      6.94684        -0.007199     -0.000245     -0.004322
     -4.64684     -1.81749      8.16617        -0.007388     -0.004861     -0.001027
     -1.90998     -0.23538      8.19358        -0.009634      0.003199     -0.002084
     -1.90121     -0.28950     11.35007        -0.006806      0.006725     -0.005226
     -0.69592      5.04219      6.39692        -0.005122     -0.004233     -0.002822
     -0.58774      1.93407      6.48915        -0.004774     -0.004077     -0.001200
     -0.55490      1.96677      3.31659        -0.002975     -0.001340     -0.002918
      0.70646     -1.93043      8.20411        -0.010075      0.000542      0.000351
      0.73473     -1.92613     11.41294        -0.009685      0.000760     -0.001796
      0.83988     -5.00746      8.31172        -0.008249     -0.001692     -0.001407
      2.02964      0.24530      3.39967        -0.003991     -0.007154     -0.003750
      4.89688      1.87938      6.46586        -0.007587     -0.001249     -0.000462
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87148540 eV

  ML energy  without entropy=     -320.87148540  ML energy(sigma->0) =     -320.87148540

      MLFF:  cpu time      0.0101: real time      0.0155
     LOOP+:  cpu time      0.0101: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.17965319 E(eV): -.32087149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1719  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31423   -14.27342   -13.97012     0.60477    -0.74266    -0.69546
  in kB     -28.50434   -28.42307   -27.81910     1.20429    -1.47887    -1.38490
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.504     -28.423     -27.819       1.204      -1.479      -1.385
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08443      0.23947      6.50737        -0.002986     -0.005742      0.002094
      0.61288     -3.91425      4.82526         0.040017      0.010612      0.006920
      1.79290     -3.18935      4.80540         0.045884      0.000458      0.019541
      1.60545     -2.03978      4.83744         0.011016      0.000604      0.002891
     -1.66285      3.44256      8.74897         0.013593     -0.000570      0.006319
      2.37745     -3.46183      5.69866         0.008272      0.000288      0.006946
     -5.07083     -1.71630      9.73513        -0.006537     -0.008288     -0.000820
     -4.24553     -3.35507      7.82421        -0.000137     -0.001369     -0.003688
     -3.38000     -0.84457      7.88011        -0.005572      0.000105      0.003169
     -1.80138      0.16686      9.78185        -0.001638      0.005542     -0.002268
     -1.79252      1.37132      2.46510        -0.003888      0.001590      0.000196
     -1.76125      1.14128      7.33476        -0.006851      0.000218     -0.004058
     -0.91155      1.81609      4.89641        -0.000031      0.001741     -0.001111
     -0.80051      3.50912      6.93723         0.006724     -0.001932      0.001386
     -0.76963     -1.32256      7.80143        -0.004953      0.001740      0.000483
     -0.55281     -1.02618     11.86582        -0.005433      0.001221     -0.001990
     -0.37151     -4.49557      4.77394         0.041905      0.034064     -0.003659
      0.67056     -3.50138      7.70746        -0.007444     -0.000126      0.003374
      0.81854      5.58063      6.65316        -0.005381      0.005813     -0.005217
      0.77887      1.14571      2.90933        -0.003702     -0.005071      0.000121
      0.89910     -1.83036      9.81059        -0.003001      0.003864     -0.000486
      0.87058      1.43409      6.88165        -0.005719     -0.008667      0.002485
      1.46211     -4.94951      9.80455        -0.005221     -0.004022     -0.000561
      1.90414     -1.20004      7.45972        -0.003492     -0.005111     -0.001928
      1.77347     -0.39132      4.86293         0.005080     -0.002473     -0.000129
     -2.12392      1.08599     12.19805        -0.001969      0.003993     -0.002352
      2.05548     -1.31589     12.15321        -0.005185     -0.002721      0.000856
     -1.77124      5.89499      7.25180        -0.004454     -0.005994      0.000052
      3.36167      1.17216      3.38232        -0.002684     -0.004177     -0.004570
      3.66526      0.89637      6.60956        -0.002912     -0.002043      0.002571
      4.50107      3.40608      6.94680        -0.007176     -0.000243     -0.004303
     -4.64689     -1.81752      8.16616        -0.007364     -0.004843     -0.001021
     -1.91004     -0.23536      8.19357        -0.009603      0.003198     -0.002070
     -1.90125     -0.28946     11.35004        -0.006776      0.006712     -0.005199
     -0.69595      5.04216      6.39690        -0.005118     -0.004210     -0.002812
     -0.58777      1.93404      6.48914        -0.004775     -0.004055     -0.001192
     -0.55491      1.96676      3.31657        -0.002972     -0.001330     -0.002904
      0.70640     -1.93043      8.20412        -0.010061      0.000538      0.000344
      0.73467     -1.92613     11.41293        -0.009660      0.000756     -0.001788
      0.83983     -5.00748      8.31171        -0.008228     -0.001690     -0.001421
      2.02962      0.24525      3.39965        -0.003986     -0.007133     -0.003754
      4.89683      1.87938      6.46586        -0.007581     -0.001247     -0.000448
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87162275 eV

  ML energy  without entropy=     -320.87162275  ML energy(sigma->0) =     -320.87162275

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.18136951 E(eV): -.32087162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1720  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31414   -14.27292   -13.96887     0.60575    -0.74206    -0.69581
  in kB     -28.50415   -28.42207   -27.81661     1.20624    -1.47769    -1.38558
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.504     -28.422     -27.817       1.206      -1.478      -1.385
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08441      0.23943      6.50738        -0.002989     -0.005725      0.002095
      0.61345     -3.91409      4.82536         0.039943      0.010548      0.006884
      1.79356     -3.18935      4.80568         0.045757      0.000479      0.019483
      1.60608     -2.03975      4.83761         0.010974      0.000606      0.002877
     -1.66207      3.44253      8.74933         0.013564     -0.000562      0.006306
      2.37793     -3.46182      5.69906         0.008246      0.000306      0.006931
     -5.07090     -1.71639      9.73512        -0.006522     -0.008262     -0.000818
     -4.24553     -3.35508      7.82417        -0.000130     -0.001362     -0.003671
     -3.38006     -0.84457      7.88014        -0.005557      0.000112      0.003171
     -1.80140      0.16692      9.78183        -0.001612      0.005521     -0.002256
     -1.79256      1.37134      2.46511        -0.003874      0.001591      0.000189
     -1.76133      1.14128      7.33472        -0.006838      0.000230     -0.004034
     -0.91155      1.81611      4.89640        -0.000044      0.001740     -0.001106
     -0.80043      3.50910      6.93725         0.006711     -0.001920      0.001383
     -0.76968     -1.32255      7.80144        -0.004942      0.001740      0.000468
     -0.55287     -1.02617     11.86580        -0.005420      0.001209     -0.001970
     -0.37106     -4.49520      4.77390         0.041884      0.033861     -0.003679
      0.67048     -3.50138      7.70750        -0.007425     -0.000126      0.003359
      0.81848      5.58069      6.65310        -0.005379      0.005821     -0.005197
      0.77883      1.14565      2.90933        -0.003696     -0.005054      0.000123
      0.89907     -1.83032      9.81059        -0.003013      0.003852     -0.000486
      0.87052      1.43400      6.88167        -0.005713     -0.008645      0.002477
      1.46205     -4.94955      9.80454        -0.005236     -0.004019     -0.000558
      1.90411     -1.20010      7.45970        -0.003487     -0.005098     -0.001922
      1.77352     -0.39135      4.86293         0.005071     -0.002453     -0.000131
     -2.12395      1.08604     12.19802        -0.001942      0.003989     -0.002339
      2.05542     -1.31592     12.15322        -0.005164     -0.002715      0.000844
     -1.77129      5.89493      7.25180        -0.004463     -0.005987      0.000051
      3.36164      1.17212      3.38228        -0.002673     -0.004175     -0.004601
      3.66523      0.89634      6.60958        -0.002913     -0.002033      0.002596
      4.50099      3.40608      6.94675        -0.007153     -0.000241     -0.004285
     -4.64693     -1.81755      8.16615        -0.007341     -0.004825     -0.001015
     -1.91010     -0.23535      8.19356        -0.009572      0.003198     -0.002057
     -1.90129     -0.28942     11.35001        -0.006746      0.006698     -0.005172
     -0.69598      5.04214      6.39689        -0.005114     -0.004187     -0.002801
     -0.58780      1.93402      6.48914        -0.004775     -0.004034     -0.001184
     -0.55493      1.96676      3.31656        -0.002970     -0.001319     -0.002890
      0.70634     -1.93043      8.20412        -0.010048      0.000534      0.000337
      0.73461     -1.92612     11.41292        -0.009635      0.000752     -0.001780
      0.83977     -5.00749      8.31171        -0.008208     -0.001687     -0.001434
      2.02959      0.24521      3.39962        -0.003980     -0.007111     -0.003758
      4.89678      1.87937      6.46586        -0.007576     -0.001244     -0.000434
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87175972 eV

  ML energy  without entropy=     -320.87175972  ML energy(sigma->0) =     -320.87175972

      MLFF:  cpu time      0.0100: real time      0.0170
     LOOP+:  cpu time      0.0100: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.18308526 E(eV): -.32087176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1721  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31405   -14.27241   -13.96762     0.60672    -0.74147    -0.69615
  in kB     -28.50397   -28.42106   -27.81413     1.20818    -1.47651    -1.38626
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.504     -28.421     -27.814       1.208      -1.477      -1.386
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08439      0.23940      6.50739        -0.002992     -0.005707      0.002096
      0.61403     -3.91394      4.82546         0.039870      0.010484      0.006847
      1.79422     -3.18934      4.80596         0.045630      0.000501      0.019426
      1.60672     -2.03971      4.83778         0.010932      0.000607      0.002863
     -1.66129      3.44250      8.74969         0.013535     -0.000554      0.006293
      2.37840     -3.46181      5.69946         0.008220      0.000324      0.006916
     -5.07098     -1.71647      9.73511        -0.006508     -0.008235     -0.000815
     -4.24553     -3.35510      7.82413        -0.000122     -0.001355     -0.003654
     -3.38012     -0.84457      7.88017        -0.005541      0.000119      0.003174
     -1.80142      0.16698      9.78180        -0.001587      0.005499     -0.002244
     -1.79260      1.37135      2.46511        -0.003861      0.001592      0.000182
     -1.76140      1.14128      7.33467        -0.006825      0.000241     -0.004010
     -0.91155      1.81613      4.89639        -0.000058      0.001739     -0.001100
     -0.80036      3.50908      6.93726         0.006698     -0.001908      0.001381
     -0.76973     -1.32253      7.80144        -0.004931      0.001740      0.000454
     -0.55293     -1.02615     11.86578        -0.005407      0.001197     -0.001950
     -0.37061     -4.49483      4.77386         0.041862      0.033659     -0.003699
      0.67040     -3.50138      7.70754        -0.007406     -0.000126      0.003343
      0.81842      5.58076      6.65305        -0.005376      0.005830     -0.005177
      0.77879      1.14560      2.90933        -0.003691     -0.005036      0.000125
      0.89903     -1.83028      9.81058        -0.003025      0.003839     -0.000485
      0.87046      1.43390      6.88170        -0.005708     -0.008624      0.002469
      1.46199     -4.94959      9.80454        -0.005251     -0.004016     -0.000555
      1.90407     -1.20015      7.45968        -0.003483     -0.005086     -0.001916
      1.77358     -0.39137      4.86293         0.005063     -0.002433     -0.000133
     -2.12397      1.08608     12.19800        -0.001914      0.003984     -0.002326
      2.05537     -1.31595     12.15323        -0.005143     -0.002710      0.000832
     -1.77134      5.89486      7.25181        -0.004472     -0.005980      0.000050
      3.36161      1.17207      3.38223        -0.002662     -0.004174     -0.004632
      3.66520      0.89632      6.60961        -0.002914     -0.002023      0.002621
      4.50091      3.40608      6.94670        -0.007130     -0.000239     -0.004266
     -4.64698     -1.81758      8.16615        -0.007317     -0.004806     -0.001008
     -1.91016     -0.23533      8.19354        -0.009540      0.003197     -0.002043
     -1.90134     -0.28938     11.34997        -0.006716      0.006685     -0.005144
     -0.69601      5.04211      6.39687        -0.005110     -0.004165     -0.002791
     -0.58783      1.93399      6.48913        -0.004776     -0.004013     -0.001176
     -0.55495      1.96675      3.31654        -0.002968     -0.001309     -0.002875
      0.70627     -1.93042      8.20412        -0.010034      0.000531      0.000330
      0.73455     -1.92612     11.41291        -0.009610      0.000748     -0.001772
      0.83972     -5.00750      8.31170        -0.008187     -0.001685     -0.001448
      2.02957      0.24516      3.39960        -0.003975     -0.007089     -0.003762
      4.89674      1.87936      6.46586        -0.007570     -0.001242     -0.000421
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87189631 eV

  ML energy  without entropy=     -320.87189631  ML energy(sigma->0) =     -320.87189631

      MLFF:  cpu time      0.0101: real time      0.0144
     LOOP+:  cpu time      0.0101: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.18480044 E(eV): -.32087190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1722  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31395   -14.27190   -13.96639     0.60769    -0.74087    -0.69649
  in kB     -28.50379   -28.42005   -27.81166     1.21011    -1.47532    -1.38694
  external pressure =      -28.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.25 kB
  Total+kin.   -28.503     -28.420     -27.812       1.210      -1.475      -1.387
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08437      0.23936      6.50741        -0.002996     -0.005690      0.002097
      0.61460     -3.91378      4.82556         0.039796      0.010421      0.006811
      1.79488     -3.18933      4.80624         0.045503      0.000522      0.019369
      1.60735     -2.03968      4.83794         0.010891      0.000609      0.002849
     -1.66051      3.44246      8.75006         0.013507     -0.000546      0.006280
      2.37888     -3.46179      5.69986         0.008194      0.000341      0.006901
     -5.07105     -1.71656      9.73511        -0.006493     -0.008208     -0.000813
     -4.24554     -3.35511      7.82409        -0.000114     -0.001348     -0.003637
     -3.38018     -0.84457      7.88021        -0.005525      0.000126      0.003176
     -1.80143      0.16704      9.78178        -0.001562      0.005478     -0.002232
     -1.79264      1.37137      2.46511        -0.003847      0.001593      0.000176
     -1.76147      1.14128      7.33463        -0.006812      0.000252     -0.003986
     -0.91155      1.81614      4.89637        -0.000071      0.001738     -0.001095
     -0.80029      3.50906      6.93728         0.006686     -0.001896      0.001379
     -0.76979     -1.32251      7.80145        -0.004921      0.001740      0.000439
     -0.55299     -1.02614     11.86576        -0.005395      0.001185     -0.001930
     -0.37016     -4.49446      4.77382         0.041841      0.033457     -0.003720
      0.67032     -3.50138      7.70757        -0.007386     -0.000125      0.003327
      0.81836      5.58082      6.65299        -0.005374      0.005838     -0.005157
      0.77875      1.14554      2.90933        -0.003685     -0.005019      0.000126
      0.89900     -1.83024      9.81058        -0.003037      0.003827     -0.000485
      0.87040      1.43381      6.88173        -0.005703     -0.008602      0.002460
      1.46194     -4.94964      9.80453        -0.005266     -0.004013     -0.000553
      1.90403     -1.20021      7.45966        -0.003478     -0.005074     -0.001910
      1.77363     -0.39140      4.86293         0.005054     -0.002414     -0.000134
     -2.12399      1.08612     12.19797        -0.001887      0.003980     -0.002313
      2.05531     -1.31598     12.15324        -0.005122     -0.002704      0.000821
     -1.77138      5.89480      7.25181        -0.004481     -0.005972      0.000049
      3.36159      1.17203      3.38218        -0.002651     -0.004173     -0.004662
      3.66517      0.89630      6.60964        -0.002916     -0.002013      0.002645
      4.50084      3.40607      6.94666        -0.007107     -0.000237     -0.004248
     -4.64702     -1.81761      8.16614        -0.007293     -0.004788     -0.001002
     -1.91022     -0.23531      8.19353        -0.009509      0.003195     -0.002030
     -1.90138     -0.28934     11.34994        -0.006687      0.006671     -0.005117
     -0.69604      5.04209      6.39685        -0.005105     -0.004142     -0.002780
     -0.58786      1.93397      6.48912        -0.004777     -0.003992     -0.001167
     -0.55497      1.96674      3.31652        -0.002965     -0.001299     -0.002861
      0.70621     -1.93042      8.20412        -0.010020      0.000527      0.000324
      0.73449     -1.92611     11.41290        -0.009585      0.000745     -0.001765
      0.83967     -5.00751      8.31169        -0.008167     -0.001682     -0.001461
      2.02954      0.24512      3.39958        -0.003969     -0.007068     -0.003765
      4.89669      1.87935      6.46585        -0.007564     -0.001240     -0.000407
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87203251 eV

  ML energy  without entropy=     -320.87203251  ML energy(sigma->0) =     -320.87203251

      MLFF:  cpu time      0.0111: real time      0.0232
     LOOP+:  cpu time      0.0111: real time      0.0232

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.18651505 E(eV): -.32087203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1723  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31386   -14.27139   -13.96516     0.60865    -0.74028    -0.69683
  in kB     -28.50360   -28.41904   -27.80922     1.21203    -1.47414    -1.38762
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -28.503     -28.419     -27.809       1.212      -1.474      -1.388
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08435      0.23932      6.50742        -0.002999     -0.005673      0.002097
      0.61518     -3.91363      4.82566         0.039723      0.010357      0.006775
      1.79554     -3.18933      4.80653         0.045377      0.000543      0.019312
      1.60799     -2.03964      4.83811         0.010849      0.000610      0.002835
     -1.65973      3.44243      8.75042         0.013478     -0.000539      0.006267
      2.37936     -3.46178      5.70026         0.008169      0.000359      0.006886
     -5.07112     -1.71665      9.73510        -0.006479     -0.008181     -0.000810
     -4.24554     -3.35513      7.82405        -0.000107     -0.001340     -0.003620
     -3.38024     -0.84457      7.88024        -0.005510      0.000133      0.003178
     -1.80145      0.16710      9.78175        -0.001537      0.005456     -0.002221
     -1.79269      1.37139      2.46511        -0.003834      0.001593      0.000170
     -1.76155      1.14129      7.33459        -0.006798      0.000263     -0.003962
     -0.91155      1.81616      4.89636        -0.000084      0.001737     -0.001089
     -0.80022      3.50904      6.93729         0.006673     -0.001884      0.001376
     -0.76984     -1.32249      7.80145        -0.004910      0.001740      0.000425
     -0.55305     -1.02613     11.86573        -0.005382      0.001174     -0.001911
     -0.36971     -4.49409      4.77378         0.041818      0.033257     -0.003740
      0.67024     -3.50138      7.70761        -0.007367     -0.000125      0.003311
      0.81830      5.58088      6.65294        -0.005371      0.005846     -0.005137
      0.77871      1.14549      2.90933        -0.003680     -0.005001      0.000128
      0.89897     -1.83020      9.81057        -0.003048      0.003815     -0.000485
      0.87034      1.43372      6.88175        -0.005697     -0.008580      0.002452
      1.46188     -4.94968      9.80452        -0.005281     -0.004010     -0.000550
      1.90399     -1.20026      7.45964        -0.003474     -0.005061     -0.001904
      1.77369     -0.39143      4.86292         0.005045     -0.002394     -0.000136
     -2.12401      1.08617     12.19795        -0.001860      0.003975     -0.002300
      2.05525     -1.31601     12.15325        -0.005101     -0.002699      0.000809
     -1.77143      5.89473      7.25181        -0.004490     -0.005965      0.000049
      3.36156      1.17198      3.38213        -0.002640     -0.004171     -0.004691
      3.66514      0.89628      6.60966        -0.002917     -0.002004      0.002669
      4.50076      3.40607      6.94661        -0.007084     -0.000235     -0.004229
     -4.64707     -1.81764      8.16613        -0.007270     -0.004769     -0.000996
     -1.91028     -0.23529      8.19352        -0.009478      0.003194     -0.002016
     -1.90142     -0.28930     11.34991        -0.006657      0.006657     -0.005090
     -0.69607      5.04206      6.39684        -0.005101     -0.004119     -0.002770
     -0.58789      1.93394      6.48912        -0.004777     -0.003971     -0.001159
     -0.55499      1.96673      3.31650        -0.002963     -0.001288     -0.002847
      0.70615     -1.93042      8.20413        -0.010007      0.000524      0.000317
      0.73444     -1.92611     11.41289        -0.009560      0.000741     -0.001757
      0.83962     -5.00752      8.31168        -0.008147     -0.001680     -0.001474
      2.02952      0.24508      3.39956        -0.003964     -0.007046     -0.003768
      4.89664      1.87935      6.46585        -0.007559     -0.001238     -0.000394
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87216833 eV

  ML energy  without entropy=     -320.87216833  ML energy(sigma->0) =     -320.87216833

      MLFF:  cpu time      0.0159: real time      0.0160
     LOOP+:  cpu time      0.0159: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.18822910 E(eV): -.32087217E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1724  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31377   -14.27088   -13.96394     0.60961    -0.73969    -0.69718
  in kB     -28.50342   -28.41802   -27.80679     1.21394    -1.47297    -1.38831
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -28.503     -28.418     -27.807       1.214      -1.473      -1.388
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08433      0.23929      6.50743        -0.003002     -0.005656      0.002098
      0.61575     -3.91348      4.82576         0.039649      0.010293      0.006738
      1.79620     -3.18932      4.80681         0.045251      0.000563      0.019255
      1.60862     -2.03961      4.83828         0.010808      0.000611      0.002821
     -1.65895      3.44240      8.75078         0.013449     -0.000531      0.006253
      2.37983     -3.46176      5.70066         0.008143      0.000376      0.006871
     -5.07119     -1.71674      9.73509        -0.006464     -0.008153     -0.000808
     -4.24554     -3.35514      7.82401        -0.000100     -0.001333     -0.003603
     -3.38030     -0.84456      7.88028        -0.005494      0.000140      0.003180
     -1.80147      0.16716      9.78173        -0.001512      0.005435     -0.002209
     -1.79273      1.37141      2.46512        -0.003821      0.001594      0.000163
     -1.76162      1.14129      7.33454        -0.006785      0.000275     -0.003938
     -0.91155      1.81618      4.89635        -0.000097      0.001736     -0.001083
     -0.80014      3.50902      6.93731         0.006660     -0.001872      0.001374
     -0.76989     -1.32247      7.80146        -0.004899      0.001740      0.000410
     -0.55310     -1.02611     11.86571        -0.005369      0.001162     -0.001891
     -0.36926     -4.49373      4.77374         0.041795      0.033057     -0.003761
      0.67016     -3.50139      7.70765        -0.007348     -0.000125      0.003295
      0.81825      5.58094      6.65288        -0.005368      0.005853     -0.005117
      0.77867      1.14543      2.90933        -0.003674     -0.004984      0.000130
      0.89894     -1.83016      9.81057        -0.003060      0.003802     -0.000484
      0.87028      1.43362      6.88178        -0.005692     -0.008559      0.002444
      1.46183     -4.94972      9.80452        -0.005295     -0.004007     -0.000548
      1.90396     -1.20032      7.45961        -0.003469     -0.005049     -0.001898
      1.77374     -0.39145      4.86292         0.005036     -0.002375     -0.000137
     -2.12403      1.08621     12.19792        -0.001834      0.003971     -0.002288
      2.05520     -1.31604     12.15326        -0.005080     -0.002693      0.000798
     -1.77148      5.89467      7.25181        -0.004499     -0.005957      0.000048
      3.36153      1.17194      3.38208        -0.002629     -0.004169     -0.004720
      3.66510      0.89626      6.60969        -0.002918     -0.001994      0.002693
      4.50068      3.40607      6.94656        -0.007061     -0.000234     -0.004211
     -4.64711     -1.81767      8.16613        -0.007246     -0.004751     -0.000990
     -1.91034     -0.23527      8.19351        -0.009446      0.003193     -0.002002
     -1.90146     -0.28926     11.34988        -0.006628      0.006644     -0.005063
     -0.69610      5.04203      6.39682        -0.005096     -0.004096     -0.002759
     -0.58791      1.93392      6.48911        -0.004777     -0.003950     -0.001151
     -0.55501      1.96672      3.31649        -0.002961     -0.001278     -0.002833
      0.70609     -1.93041      8.20413        -0.009993      0.000520      0.000310
      0.73438     -1.92610     11.41288        -0.009535      0.000737     -0.001749
      0.83957     -5.00753      8.31167        -0.008126     -0.001678     -0.001487
      2.02950      0.24503      3.39953        -0.003959     -0.007025     -0.003772
      4.89660      1.87934      6.46585        -0.007553     -0.001236     -0.000380
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87230377 eV

  ML energy  without entropy=     -320.87230377  ML energy(sigma->0) =     -320.87230377

      MLFF:  cpu time      0.0102: real time      0.0338
     LOOP+:  cpu time      0.0102: real time      0.0338

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.18994259 E(eV): -.32087230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1725  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31368   -14.27037   -13.96273     0.61057    -0.73910    -0.69752
  in kB     -28.50323   -28.41699   -27.80438     1.21584    -1.47179    -1.38899
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -28.503     -28.417     -27.804       1.216      -1.472      -1.389
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08431      0.23925      6.50745        -0.003005     -0.005639      0.002098
      0.61633     -3.91333      4.82586         0.039576      0.010230      0.006702
      1.79686     -3.18931      4.80709         0.045126      0.000583      0.019198
      1.60925     -2.03957      4.83844         0.010767      0.000612      0.002808
     -1.65817      3.44236      8.75115         0.013421     -0.000524      0.006240
      2.38031     -3.46174      5.70106         0.008118      0.000393      0.006857
     -5.07126     -1.71683      9.73508        -0.006450     -0.008126     -0.000805
     -4.24554     -3.35516      7.82397        -0.000093     -0.001326     -0.003586
     -3.38036     -0.84456      7.88031        -0.005478      0.000147      0.003182
     -1.80149      0.16722      9.78171        -0.001487      0.005413     -0.002197
     -1.79277      1.37142      2.46512        -0.003807      0.001595      0.000157
     -1.76170      1.14129      7.33450        -0.006772      0.000286     -0.003914
     -0.91155      1.81620      4.89634        -0.000110      0.001735     -0.001078
     -0.80007      3.50900      6.93732         0.006647     -0.001861      0.001371
     -0.76995     -1.32245      7.80146        -0.004888      0.001741      0.000396
     -0.55316     -1.02610     11.86569        -0.005356      0.001150     -0.001871
     -0.36881     -4.49336      4.77370         0.041772      0.032859     -0.003782
      0.67008     -3.50139      7.70768        -0.007329     -0.000125      0.003280
      0.81819      5.58101      6.65282        -0.005366      0.005861     -0.005097
      0.77863      1.14538      2.90933        -0.003669     -0.004966      0.000132
      0.89890     -1.83011      9.81056        -0.003071      0.003790     -0.000484
      0.87021      1.43353      6.88181        -0.005686     -0.008537      0.002435
      1.46177     -4.94977      9.80451        -0.005309     -0.004004     -0.000546
      1.90392     -1.20037      7.45959        -0.003465     -0.005036     -0.001892
      1.77379     -0.39148      4.86292         0.005027     -0.002356     -0.000139
     -2.12405      1.08625     12.19790        -0.001807      0.003966     -0.002275
      2.05514     -1.31607     12.15327        -0.005060     -0.002688      0.000786
     -1.77153      5.89460      7.25181        -0.004507     -0.005950      0.000047
      3.36150      1.17189      3.38203        -0.002618     -0.004168     -0.004749
      3.66507      0.89623      6.60972        -0.002919     -0.001984      0.002716
      4.50060      3.40607      6.94652        -0.007039     -0.000232     -0.004192
     -4.64716     -1.81770      8.16612        -0.007223     -0.004732     -0.000985
     -1.91039     -0.23525      8.19349        -0.009415      0.003192     -0.001989
     -1.90150     -0.28922     11.34985        -0.006599      0.006630     -0.005037
     -0.69614      5.04201      6.39680        -0.005092     -0.004073     -0.002749
     -0.58794      1.93389      6.48910        -0.004778     -0.003929     -0.001143
     -0.55502      1.96672      3.31647        -0.002959     -0.001268     -0.002818
      0.70603     -1.93041      8.20413        -0.009979      0.000517      0.000304
      0.73432     -1.92610     11.41287        -0.009511      0.000733     -0.001741
      0.83952     -5.00754      8.31166        -0.008106     -0.001675     -0.001500
      2.02947      0.24499      3.39951        -0.003954     -0.007003     -0.003775
      4.89655      1.87933      6.46584        -0.007547     -0.001234     -0.000367
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87243882 eV

  ML energy  without entropy=     -320.87243882  ML energy(sigma->0) =     -320.87243882

      MLFF:  cpu time      0.0105: real time      0.0132
     LOOP+:  cpu time      0.0105: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.19165551 E(eV): -.32087244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1726  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31358   -14.26984   -13.96152     0.61152    -0.73851    -0.69786
  in kB     -28.50305   -28.41595   -27.80198     1.21774    -1.47062    -1.38968
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -28.503     -28.416     -27.802       1.218      -1.471      -1.390
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08429      0.23921      6.50746        -0.003008     -0.005622      0.002098
      0.61690     -3.91318      4.82596         0.039503      0.010169      0.006666
      1.79752     -3.18931      4.80737         0.045001      0.000603      0.019141
      1.60988     -2.03954      4.83861         0.010726      0.000613      0.002794
     -1.65738      3.44233      8.75151         0.013392     -0.000516      0.006227
      2.38078     -3.46172      5.70146         0.008092      0.000409      0.006841
     -5.07133     -1.71692      9.73507        -0.006436     -0.008100     -0.000802
     -4.24554     -3.35517      7.82393        -0.000086     -0.001319     -0.003569
     -3.38042     -0.84456      7.88034        -0.005463      0.000154      0.003184
     -1.80150      0.16728      9.78168        -0.001462      0.005392     -0.002185
     -1.79281      1.37144      2.46512        -0.003794      0.001596      0.000151
     -1.76177      1.14129      7.33446        -0.006758      0.000297     -0.003890
     -0.91155      1.81622      4.89633        -0.000123      0.001734     -0.001072
     -0.80000      3.50898      6.93734         0.006634     -0.001849      0.001369
     -0.77000     -1.32243      7.80147        -0.004878      0.001741      0.000382
     -0.55322     -1.02609     11.86567        -0.005344      0.001139     -0.001851
     -0.36835     -4.49300      4.77366         0.041749      0.032661     -0.003802
      0.67000     -3.50139      7.70772        -0.007310     -0.000124      0.003264
      0.81813      5.58107      6.65277        -0.005363      0.005868     -0.005078
      0.77859      1.14532      2.90934        -0.003663     -0.004948      0.000134
      0.89887     -1.83007      9.81056        -0.003083      0.003777     -0.000484
      0.87015      1.43344      6.88183        -0.005680     -0.008515      0.002427
      1.46171     -4.94981      9.80451        -0.005323     -0.004000     -0.000543
      1.90388     -1.20043      7.45957        -0.003460     -0.005024     -0.001885
      1.77385     -0.39151      4.86292         0.005018     -0.002337     -0.000140
     -2.12407      1.08629     12.19787        -0.001781      0.003962     -0.002263
      2.05509     -1.31610     12.15328        -0.005039     -0.002682      0.000775
     -1.77158      5.89454      7.25181        -0.004516     -0.005942      0.000046
      3.36147      1.17185      3.38198        -0.002607     -0.004166     -0.004777
      3.66504      0.89621      6.60975        -0.002920     -0.001974      0.002739
      4.50053      3.40606      6.94647        -0.007016     -0.000230     -0.004174
     -4.64720     -1.81773      8.16612        -0.007200     -0.004713     -0.000979
     -1.91045     -0.23523      8.19348        -0.009384      0.003191     -0.001976
     -1.90154     -0.28918     11.34981        -0.006569      0.006616     -0.005010
     -0.69617      5.04198      6.39678        -0.005088     -0.004050     -0.002739
     -0.58797      1.93387      6.48909        -0.004778     -0.003908     -0.001135
     -0.55504      1.96671      3.31645        -0.002957     -0.001258     -0.002804
      0.70597     -1.93041      8.20413        -0.009965      0.000513      0.000297
      0.73426     -1.92609     11.41285        -0.009486      0.000730     -0.001734
      0.83947     -5.00755      8.31165        -0.008086     -0.001673     -0.001512
      2.02945      0.24495      3.39949        -0.003948     -0.006982     -0.003777
      4.89650      1.87932      6.46584        -0.007541     -0.001232     -0.000354
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87257350 eV

  ML energy  without entropy=     -320.87257350  ML energy(sigma->0) =     -320.87257350

      MLFF:  cpu time      0.0108: real time      0.0124
     LOOP+:  cpu time      0.0108: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.19336787 E(eV): -.32087257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1727  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31349   -14.26932   -13.96033     0.61247    -0.73792    -0.69821
  in kB     -28.50286   -28.41490   -27.79961     1.21963    -1.46945    -1.39036
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -28.503     -28.415     -27.800       1.220      -1.469      -1.390
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08427      0.23918      6.50747        -0.003011     -0.005605      0.002098
      0.61748     -3.91303      4.82606         0.039429      0.010107      0.006630
      1.79817     -3.18930      4.80765         0.044877      0.000622      0.019083
      1.61051     -2.03950      4.83877         0.010686      0.000614      0.002780
     -1.65660      3.44230      8.75187         0.013364     -0.000509      0.006214
      2.38125     -3.46170      5.70186         0.008067      0.000426      0.006826
     -5.07140     -1.71701      9.73506        -0.006422     -0.008075     -0.000800
     -4.24554     -3.35519      7.82389        -0.000079     -0.001312     -0.003552
     -3.38048     -0.84456      7.88038        -0.005447      0.000161      0.003186
     -1.80152      0.16734      9.78166        -0.001437      0.005371     -0.002174
     -1.79285      1.37146      2.46512        -0.003781      0.001597      0.000145
     -1.76184      1.14130      7.33441        -0.006745      0.000308     -0.003867
     -0.91155      1.81624      4.89631        -0.000136      0.001733     -0.001067
     -0.79993      3.50896      6.93735         0.006621     -0.001837      0.001366
     -0.77005     -1.32241      7.80147        -0.004867      0.001741      0.000368
     -0.55328     -1.02608     11.86565        -0.005331      0.001127     -0.001832
     -0.36790     -4.49263      4.77362         0.041725      0.032464     -0.003823
      0.66992     -3.50139      7.70775        -0.007291     -0.000124      0.003248
      0.81807      5.58113      6.65271        -0.005360      0.005876     -0.005058
      0.77855      1.14527      2.90934        -0.003657     -0.004931      0.000136
      0.89884     -1.83003      9.81055        -0.003094      0.003765     -0.000483
      0.87009      1.43334      6.88186        -0.005674     -0.008493      0.002419
      1.46166     -4.94985      9.80450        -0.005336     -0.003997     -0.000541
      1.90384     -1.20048      7.45955        -0.003456     -0.005011     -0.001879
      1.77390     -0.39153      4.86292         0.005009     -0.002318     -0.000142
     -2.12409      1.08634     12.19785        -0.001755      0.003957     -0.002250
      2.05503     -1.31613     12.15329        -0.005019     -0.002676      0.000763
     -1.77162      5.89447      7.25181        -0.004524     -0.005934      0.000045
      3.36144      1.17180      3.38193        -0.002597     -0.004164     -0.004805
      3.66501      0.89619      6.60978        -0.002921     -0.001965      0.002762
      4.50045      3.40606      6.94642        -0.006993     -0.000228     -0.004155
     -4.64725     -1.81776      8.16611        -0.007177     -0.004695     -0.000973
     -1.91051     -0.23521      8.19347        -0.009353      0.003189     -0.001962
     -1.90159     -0.28913     11.34978        -0.006540      0.006602     -0.004983
     -0.69620      5.04196      6.39677        -0.005083     -0.004027     -0.002729
     -0.58800      1.93384      6.48909        -0.004778     -0.003887     -0.001127
     -0.55506      1.96670      3.31643        -0.002954     -0.001247     -0.002790
      0.70590     -1.93040      8.20413        -0.009951      0.000509      0.000291
      0.73420     -1.92609     11.41284        -0.009462      0.000726     -0.001726
      0.83942     -5.00756      8.31164        -0.008066     -0.001670     -0.001525
      2.02942      0.24490      3.39946        -0.003943     -0.006961     -0.003780
      4.89646      1.87932      6.46584        -0.007536     -0.001229     -0.000340
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87270780 eV

  ML energy  without entropy=     -320.87270780  ML energy(sigma->0) =     -320.87270780

      MLFF:  cpu time      0.0105: real time      0.0128
     LOOP+:  cpu time      0.0105: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.19507968 E(eV): -.32087271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1728  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31340   -14.26879   -13.95915     0.61342    -0.73733    -0.69855
  in kB     -28.50268   -28.41384   -27.79725     1.22152    -1.46827    -1.39105
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -28.502     -28.414     -27.797       1.222      -1.468      -1.391
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08425      0.23914      6.50749        -0.003014     -0.005588      0.002098
      0.61805     -3.91288      4.82616         0.039356      0.010046      0.006593
      1.79883     -3.18929      4.80793         0.044754      0.000641      0.019026
      1.61114     -2.03947      4.83894         0.010645      0.000615      0.002767
     -1.65582      3.44227      8.75224         0.013335     -0.000502      0.006200
      2.38173     -3.46168      5.70226         0.008042      0.000442      0.006811
     -5.07147     -1.71710      9.73505        -0.006409     -0.008050     -0.000797
     -4.24554     -3.35520      7.82385        -0.000072     -0.001305     -0.003535
     -3.38054     -0.84456      7.88041        -0.005432      0.000169      0.003188
     -1.80154      0.16740      9.78163        -0.001413      0.005350     -0.002162
     -1.79290      1.37147      2.46512        -0.003768      0.001598      0.000139
     -1.76192      1.14130      7.33437        -0.006731      0.000318     -0.003843
     -0.91155      1.81626      4.89630        -0.000148      0.001732     -0.001061
     -0.79985      3.50894      6.93737         0.006608     -0.001825      0.001363
     -0.77011     -1.32240      7.80148        -0.004856      0.001740      0.000354
     -0.55334     -1.02606     11.86563        -0.005319      0.001116     -0.001812
     -0.36744     -4.49227      4.77358         0.041701      0.032268     -0.003844
      0.66984     -3.50139      7.70779        -0.007272     -0.000124      0.003233
      0.81801      5.58120      6.65266        -0.005357      0.005883     -0.005038
      0.77851      1.14521      2.90934        -0.003651     -0.004913      0.000138
      0.89880     -1.82999      9.81055        -0.003105      0.003752     -0.000483
      0.87003      1.43325      6.88189        -0.005668     -0.008471      0.002410
      1.46160     -4.94990      9.80449        -0.005349     -0.003993     -0.000538
      1.90381     -1.20054      7.45953        -0.003451     -0.004999     -0.001873
      1.77396     -0.39156      4.86292         0.005000     -0.002300     -0.000143
     -2.12411      1.08638     12.19782        -0.001730      0.003953     -0.002238
      2.05498     -1.31616     12.15330        -0.004999     -0.002670      0.000752
     -1.77167      5.89441      7.25181        -0.004532     -0.005926      0.000044
      3.36141      1.17175      3.38188        -0.002586     -0.004163     -0.004832
      3.66498      0.89617      6.60981        -0.002922     -0.001955      0.002784
      4.50037      3.40606      6.94638        -0.006971     -0.000226     -0.004137
     -4.64729     -1.81779      8.16610        -0.007154     -0.004676     -0.000967
     -1.91057     -0.23519      8.19346        -0.009322      0.003188     -0.001949
     -1.90163     -0.28909     11.34975        -0.006512      0.006589     -0.004956
     -0.69623      5.04193      6.39675        -0.005079     -0.004005     -0.002718
     -0.58803      1.93382      6.48908        -0.004778     -0.003866     -0.001119
     -0.55508      1.96669      3.31641        -0.002952     -0.001237     -0.002776
      0.70584     -1.93040      8.20414        -0.009937      0.000506      0.000284
      0.73414     -1.92608     11.41283        -0.009437      0.000722     -0.001718
      0.83937     -5.00757      8.31164        -0.008046     -0.001668     -0.001537
      2.02940      0.24486      3.39944        -0.003938     -0.006940     -0.003782
      4.89641      1.87931      6.46584        -0.007530     -0.001227     -0.000327
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87284173 eV

  ML energy  without entropy=     -320.87284173  ML energy(sigma->0) =     -320.87284173

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.19679092 E(eV): -.32087284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1729  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31331   -14.26825   -13.95797     0.61436    -0.73675    -0.69890
  in kB     -28.50249   -28.41277   -27.79490     1.22339    -1.46711    -1.39173
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -28.502     -28.413     -27.795       1.223      -1.467      -1.392
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08423      0.23910      6.50750        -0.003017     -0.005571      0.002098
      0.61863     -3.91273      4.82625         0.039282      0.009986      0.006557
      1.79949     -3.18928      4.80821         0.044631      0.000659      0.018969
      1.61177     -2.03943      4.83910         0.010605      0.000615      0.002753
     -1.65504      3.44224      8.75260         0.013307     -0.000494      0.006187
      2.38220     -3.46166      5.70266         0.008017      0.000458      0.006796
     -5.07154     -1.71719      9.73504        -0.006396     -0.008025     -0.000795
     -4.24554     -3.35522      7.82381        -0.000066     -0.001298     -0.003518
     -3.38060     -0.84456      7.88045        -0.005416      0.000176      0.003190
     -1.80155      0.16746      9.78161        -0.001389      0.005328     -0.002150
     -1.79294      1.37149      2.46513        -0.003755      0.001598      0.000133
     -1.76199      1.14130      7.33433        -0.006718      0.000329     -0.003820
     -0.91155      1.81628      4.89629        -0.000161      0.001731     -0.001056
     -0.79978      3.50891      6.93738         0.006595     -0.001814      0.001361
     -0.77016     -1.32238      7.80148        -0.004845      0.001740      0.000340
     -0.55340     -1.02605     11.86561        -0.005306      0.001104     -0.001793
     -0.36699     -4.49191      4.77354         0.041677      0.032074     -0.003864
      0.66976     -3.50139      7.70783        -0.007254     -0.000124      0.003217
      0.81796      5.58126      6.65260        -0.005354      0.005890     -0.005019
      0.77847      1.14516      2.90934        -0.003646     -0.004896      0.000141
      0.89877     -1.82995      9.81054        -0.003116      0.003740     -0.000483
      0.86997      1.43316      6.88191        -0.005662     -0.008450      0.002402
      1.46154     -4.94994      9.80449        -0.005362     -0.003989     -0.000536
      1.90377     -1.20059      7.45951        -0.003446     -0.004986     -0.001867
      1.77401     -0.39159      4.86292         0.004990     -0.002282     -0.000144
     -2.12413      1.08642     12.19780        -0.001704      0.003948     -0.002225
      2.05492     -1.31619     12.15331        -0.004978     -0.002664      0.000741
     -1.77172      5.89434      7.25181        -0.004540     -0.005918      0.000044
      3.36138      1.17171      3.38183        -0.002575     -0.004161     -0.004859
      3.66495      0.89615      6.60984        -0.002923     -0.001945      0.002806
      4.50030      3.40606      6.94633        -0.006948     -0.000225     -0.004119
     -4.64734     -1.81782      8.16610        -0.007131     -0.004657     -0.000961
     -1.91063     -0.23517      8.19344        -0.009291      0.003187     -0.001935
     -1.90167     -0.28905     11.34972        -0.006483      0.006575     -0.004930
     -0.69626      5.04191      6.39673        -0.005075     -0.003982     -0.002708
     -0.58806      1.93379      6.48907        -0.004777     -0.003845     -0.001111
     -0.55510      1.96668      3.31640        -0.002950     -0.001227     -0.002762
      0.70578     -1.93040      8.20414        -0.009923      0.000502      0.000278
      0.73408     -1.92608     11.41282        -0.009413      0.000718     -0.001711
      0.83932     -5.00758      8.31163        -0.008027     -0.001665     -0.001549
      2.02937      0.24481      3.39942        -0.003933     -0.006918     -0.003785
      4.89636      1.87930      6.46583        -0.007524     -0.001224     -0.000314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87297528 eV

  ML energy  without entropy=     -320.87297528  ML energy(sigma->0) =     -320.87297528

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.19850162 E(eV): -.32087298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1730  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31321   -14.26771   -13.95680     0.61530    -0.73616    -0.69924
  in kB     -28.50231   -28.41170   -27.79258     1.22527    -1.46594    -1.39242
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.24 kB
  Total+kin.   -28.502     -28.412     -27.793       1.225      -1.466      -1.392
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08422      0.23907      6.50751        -0.003020     -0.005554      0.002098
      0.61921     -3.91258      4.82635         0.039208      0.009926      0.006521
      1.80014     -3.18927      4.80848         0.044508      0.000678      0.018912
      1.61240     -2.03940      4.83926         0.010565      0.000616      0.002740
     -1.65426      3.44221      8.75296         0.013278     -0.000487      0.006174
      2.38267     -3.46164      5.70306         0.007992      0.000474      0.006781
     -5.07161     -1.71728      9.73503        -0.006383     -0.008001     -0.000792
     -4.24555     -3.35523      7.82378        -0.000059     -0.001290     -0.003501
     -3.38066     -0.84456      7.88048        -0.005401      0.000183      0.003192
     -1.80157      0.16752      9.78158        -0.001364      0.005307     -0.002139
     -1.79298      1.37151      2.46513        -0.003742      0.001599      0.000127
     -1.76207      1.14131      7.33428        -0.006704      0.000340     -0.003796
     -0.91156      1.81630      4.89628        -0.000173      0.001730     -0.001050
     -0.79971      3.50889      6.93740         0.006582     -0.001802      0.001358
     -0.77021     -1.32236      7.80149        -0.004835      0.001740      0.000327
     -0.55346     -1.02604     11.86559        -0.005293      0.001093     -0.001774
     -0.36653     -4.49155      4.77350         0.041653      0.031881     -0.003885
      0.66968     -3.50139      7.70786        -0.007235     -0.000124      0.003202
      0.81790      5.58133      6.65254        -0.005351      0.005896     -0.004999
      0.77843      1.14511      2.90934        -0.003640     -0.004878      0.000143
      0.89874     -1.82991      9.81053        -0.003127      0.003727     -0.000482
      0.86990      1.43306      6.88194        -0.005656     -0.008428      0.002394
      1.46148     -4.94998      9.80448        -0.005375     -0.003985     -0.000533
      1.90373     -1.20065      7.45949        -0.003442     -0.004973     -0.001860
      1.77407     -0.39161      4.86291         0.004981     -0.002264     -0.000146
     -2.12415      1.08647     12.19777        -0.001679      0.003943     -0.002213
      2.05487     -1.31622     12.15331        -0.004958     -0.002658      0.000730
     -1.77177      5.89428      7.25181        -0.004548     -0.005910      0.000043
      3.36136      1.17166      3.38177        -0.002565     -0.004159     -0.004886
      3.66491      0.89613      6.60987        -0.002924     -0.001936      0.002828
      4.50022      3.40605      6.94629        -0.006926     -0.000223     -0.004100
     -4.64738     -1.81785      8.16609        -0.007108     -0.004638     -0.000955
     -1.91069     -0.23515      8.19343        -0.009260      0.003185     -0.001922
     -1.90171     -0.28901     11.34969        -0.006454      0.006561     -0.004903
     -0.69629      5.04188      6.39672        -0.005070     -0.003959     -0.002698
     -0.58809      1.93377      6.48906        -0.004777     -0.003824     -0.001103
     -0.55512      1.96668      3.31638        -0.002948     -0.001216     -0.002748
      0.70572     -1.93039      8.20414        -0.009909      0.000498      0.000271
      0.73402     -1.92608     11.41281        -0.009388      0.000715     -0.001703
      0.83927     -5.00759      8.31162        -0.008007     -0.001662     -0.001561
      2.02935      0.24477      3.39939        -0.003928     -0.006897     -0.003787
      4.89632      1.87929      6.46583        -0.007518     -0.001222     -0.000301
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87310846 eV

  ML energy  without entropy=     -320.87310846  ML energy(sigma->0) =     -320.87310846

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.20021176 E(eV): -.32087311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1731  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31312   -14.26716   -13.95564     0.61624    -0.73558    -0.69959
  in kB     -28.50213   -28.41061   -27.79027     1.22713    -1.46477    -1.39310
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -28.502     -28.411     -27.790       1.227      -1.465      -1.393
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08420      0.23903      6.50753        -0.003022     -0.005537      0.002098
      0.61978     -3.91243      4.82645         0.039135      0.009867      0.006485
      1.80080     -3.18927      4.80876         0.044386      0.000696      0.018855
      1.61302     -2.03936      4.83943         0.010526      0.000617      0.002726
     -1.65347      3.44218      8.75333         0.013250     -0.000480      0.006160
      2.38315     -3.46161      5.70346         0.007967      0.000489      0.006766
     -5.07168     -1.71737      9.73503        -0.006370     -0.007978     -0.000790
     -4.24555     -3.35524      7.82374        -0.000053     -0.001283     -0.003485
     -3.38072     -0.84455      7.88052        -0.005386      0.000190      0.003193
     -1.80159      0.16758      9.78156        -0.001340      0.005286     -0.002127
     -1.79302      1.37153      2.46513        -0.003729      0.001600      0.000121
     -1.76214      1.14131      7.33424        -0.006690      0.000350     -0.003773
     -0.91156      1.81631      4.89627        -0.000186      0.001729     -0.001045
     -0.79964      3.50887      6.93741         0.006568     -0.001790      0.001355
     -0.77027     -1.32234      7.80149        -0.004824      0.001740      0.000313
     -0.55351     -1.02603     11.86557        -0.005281      0.001082     -0.001754
     -0.36607     -4.49120      4.77345         0.041629      0.031688     -0.003906
      0.66960     -3.50140      7.70790        -0.007216     -0.000124      0.003186
      0.81784      5.58139      6.65249        -0.005348      0.005903     -0.004980
      0.77839      1.14505      2.90934        -0.003634     -0.004861      0.000145
      0.89870     -1.82986      9.81053        -0.003138      0.003715     -0.000482
      0.86984      1.43297      6.88197        -0.005650     -0.008406      0.002385
      1.46142     -4.95003      9.80448        -0.005388     -0.003981     -0.000531
      1.90369     -1.20070      7.45947        -0.003437     -0.004961     -0.001854
      1.77412     -0.39164      4.86291         0.004972     -0.002246     -0.000147
     -2.12417      1.08651     12.19775        -0.001654      0.003938     -0.002200
      2.05481     -1.31625     12.15332        -0.004938     -0.002652      0.000718
     -1.77182      5.89421      7.25181        -0.004556     -0.005901      0.000042
      3.36133      1.17162      3.38172        -0.002554     -0.004157     -0.004912
      3.66488      0.89610      6.60990        -0.002925     -0.001926      0.002849
      4.50014      3.40605      6.94624        -0.006903     -0.000221     -0.004082
     -4.64743     -1.81788      8.16609        -0.007085     -0.004619     -0.000949
     -1.91075     -0.23513      8.19342        -0.009230      0.003184     -0.001909
     -1.90175     -0.28897     11.34966        -0.006426      0.006547     -0.004877
     -0.69633      5.04186      6.39670        -0.005066     -0.003936     -0.002688
     -0.58812      1.93375      6.48906        -0.004777     -0.003803     -0.001095
     -0.55513      1.96667      3.31636        -0.002946     -0.001206     -0.002734
      0.70565     -1.93039      8.20414        -0.009895      0.000495      0.000265
      0.73396     -1.92607     11.41280        -0.009364      0.000711     -0.001695
      0.83922     -5.00760      8.31161        -0.007987     -0.001660     -0.001573
      2.02932      0.24473      3.39937        -0.003923     -0.006876     -0.003788
      4.89627      1.87929      6.46583        -0.007512     -0.001219     -0.000289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87324127 eV

  ML energy  without entropy=     -320.87324127  ML energy(sigma->0) =     -320.87324127

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.20192135 E(eV): -.32087324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1732  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31303   -14.26661   -13.95449     0.61717    -0.73499    -0.69993
  in kB     -28.50195   -28.40951   -27.78798     1.22899    -1.46361    -1.39379
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -28.502     -28.409     -27.788       1.229      -1.464      -1.394
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08418      0.23899      6.50754        -0.003025     -0.005521      0.002098
      0.62036     -3.91228      4.82655         0.039062      0.009808      0.006449
      1.80146     -3.18926      4.80904         0.044265      0.000714      0.018798
      1.61365     -2.03932      4.83959         0.010486      0.000618      0.002713
     -1.65269      3.44215      8.75369         0.013222     -0.000473      0.006147
      2.38362     -3.46159      5.70386         0.007943      0.000504      0.006751
     -5.07175     -1.71745      9.73502        -0.006357     -0.007955     -0.000788
     -4.24555     -3.35526      7.82370        -0.000047     -0.001276     -0.003468
     -3.38078     -0.84455      7.88055        -0.005370      0.000197      0.003195
     -1.80160      0.16764      9.78154        -0.001316      0.005265     -0.002116
     -1.79306      1.37154      2.46513        -0.003717      0.001600      0.000115
     -1.76221      1.14131      7.33420        -0.006677      0.000361     -0.003749
     -0.91156      1.81633      4.89625        -0.000198      0.001728     -0.001039
     -0.79956      3.50885      6.93743         0.006555     -0.001779      0.001353
     -0.77032     -1.32232      7.80149        -0.004813      0.001740      0.000299
     -0.55357     -1.02601     11.86555        -0.005268      0.001070     -0.001735
     -0.36561     -4.49084      4.77341         0.041604      0.031497     -0.003926
      0.66952     -3.50140      7.70793        -0.007197     -0.000124      0.003170
      0.81778      5.58145      6.65243        -0.005345      0.005909     -0.004960
      0.77835      1.14500      2.90934        -0.003628     -0.004843      0.000147
      0.89867     -1.82982      9.81052        -0.003149      0.003702     -0.000482
      0.86978      1.43288      6.88199        -0.005643     -0.008384      0.002377
      1.46136     -4.95007      9.80447        -0.005400     -0.003977     -0.000529
      1.90365     -1.20076      7.45945        -0.003432     -0.004948     -0.001847
      1.77418     -0.39166      4.86291         0.004962     -0.002229     -0.000148
     -2.12419      1.08655     12.19772        -0.001629      0.003934     -0.002188
      2.05475     -1.31627     12.15333        -0.004918     -0.002646      0.000707
     -1.77187      5.89415      7.25181        -0.004564     -0.005893      0.000041
      3.36130      1.17157      3.38167        -0.002544     -0.004155     -0.004937
      3.66485      0.89608      6.60993        -0.002926     -0.001917      0.002870
      4.50007      3.40605      6.94620        -0.006881     -0.000219     -0.004064
     -4.64747     -1.81791      8.16608        -0.007063     -0.004601     -0.000944
     -1.91081     -0.23511      8.19341        -0.009199      0.003183     -0.001895
     -1.90179     -0.28893     11.34963        -0.006397      0.006533     -0.004850
     -0.69636      5.04183      6.39668        -0.005062     -0.003914     -0.002678
     -0.58815      1.93372      6.48905        -0.004776     -0.003783     -0.001087
     -0.55515      1.96666      3.31634        -0.002944     -0.001195     -0.002720
      0.70559     -1.93039      8.20414        -0.009881      0.000491      0.000258
      0.73390     -1.92607     11.41279        -0.009340      0.000707     -0.001688
      0.83917     -5.00761      8.31160        -0.007967     -0.001657     -0.001584
      2.02930      0.24468      3.39935        -0.003918     -0.006855     -0.003790
      4.89622      1.87928      6.46583        -0.007506     -0.001217     -0.000276
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87337371 eV

  ML energy  without entropy=     -320.87337371  ML energy(sigma->0) =     -320.87337371

      MLFF:  cpu time      0.0100: real time      0.0154
     LOOP+:  cpu time      0.0099: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.20363039 E(eV): -.32087337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1733  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31294   -14.26605   -13.95335     0.61810    -0.73441    -0.70028
  in kB     -28.50176   -28.40840   -27.78570     1.23084    -1.46245    -1.39448
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -28.501     -28.408     -27.786       1.231      -1.462      -1.394
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08416      0.23896      6.50756        -0.003028     -0.005504      0.002097
      0.62094     -3.91214      4.82664         0.038989      0.009750      0.006412
      1.80211     -3.18925      4.80932         0.044143      0.000732      0.018741
      1.61427     -2.03929      4.83975         0.010447      0.000618      0.002700
     -1.65191      3.44212      8.75406         0.013194     -0.000467      0.006133
      2.38409     -3.46156      5.70426         0.007918      0.000519      0.006736
     -5.07182     -1.71754      9.73501        -0.006345     -0.007933     -0.000785
     -4.24555     -3.35527      7.82366        -0.000040     -0.001269     -0.003451
     -3.38084     -0.84455      7.88059        -0.005355      0.000204      0.003197
     -1.80162      0.16770      9.78151        -0.001293      0.005244     -0.002104
     -1.79310      1.37156      2.46513        -0.003704      0.001601      0.000109
     -1.76229      1.14132      7.33416        -0.006663      0.000371     -0.003726
     -0.91156      1.81635      4.89624        -0.000211      0.001726     -0.001034
     -0.79949      3.50883      6.93744         0.006542     -0.001767      0.001350
     -0.77037     -1.32230      7.80150        -0.004803      0.001740      0.000286
     -0.55363     -1.02600     11.86553        -0.005256      0.001059     -0.001716
     -0.36515     -4.49049      4.77337         0.041579      0.031307     -0.003947
      0.66944     -3.50140      7.70797        -0.007179     -0.000123      0.003155
      0.81772      5.58152      6.65238        -0.005342      0.005916     -0.004941
      0.77831      1.14494      2.90935        -0.003623     -0.004826      0.000150
      0.89864     -1.82978      9.81052        -0.003160      0.003690     -0.000481
      0.86972      1.43278      6.88202        -0.005637     -0.008362      0.002368
      1.46131     -4.95012      9.80446        -0.005412     -0.003973     -0.000526
      1.90362     -1.20081      7.45943        -0.003427     -0.004935     -0.001841
      1.77423     -0.39169      4.86291         0.004953     -0.002211     -0.000150
     -2.12421      1.08660     12.19770        -0.001604      0.003929     -0.002176
      2.05470     -1.31630     12.15334        -0.004898     -0.002640      0.000696
     -1.77192      5.89408      7.25181        -0.004572     -0.005885      0.000040
      3.36127      1.17153      3.38162        -0.002534     -0.004153     -0.004963
      3.66482      0.89606      6.60996        -0.002927     -0.001908      0.002891
      4.49999      3.40605      6.94615        -0.006858     -0.000217     -0.004046
     -4.64752     -1.81794      8.16607        -0.007040     -0.004582     -0.000938
     -1.91086     -0.23509      8.19339        -0.009168      0.003181     -0.001882
     -1.90183     -0.28889     11.34960        -0.006369      0.006519     -0.004824
     -0.69639      5.04181      6.39666        -0.005057     -0.003891     -0.002668
     -0.58818      1.93370      6.48904        -0.004776     -0.003762     -0.001080
     -0.55517      1.96665      3.31633        -0.002942     -0.001185     -0.002706
      0.70553     -1.93038      8.20414        -0.009867      0.000487      0.000252
      0.73384     -1.92606     11.41278        -0.009315      0.000704     -0.001680
      0.83912     -5.00762      8.31159        -0.007948     -0.001655     -0.001596
      2.02927      0.24464      3.39932        -0.003913     -0.006834     -0.003791
      4.89617      1.87927      6.46583        -0.007500     -0.001214     -0.000263
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87350579 eV

  ML energy  without entropy=     -320.87350579  ML energy(sigma->0) =     -320.87350579

      MLFF:  cpu time      0.0105: real time      0.0128
     LOOP+:  cpu time      0.0105: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.20533888 E(eV): -.32087351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1734  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31285   -14.26549   -13.95222     0.61903    -0.73382    -0.70062
  in kB     -28.50158   -28.40728   -27.78345     1.23269    -1.46129    -1.39517
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -28.501     -28.407     -27.783       1.233      -1.461      -1.395
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08414      0.23892      6.50757        -0.003030     -0.005488      0.002097
      0.62151     -3.91199      4.82674         0.038916      0.009692      0.006376
      1.80277     -3.18924      4.80960         0.044023      0.000749      0.018685
      1.61490     -2.03925      4.83991         0.010408      0.000619      0.002687
     -1.65113      3.44209      8.75442         0.013166     -0.000460      0.006120
      2.38456     -3.46153      5.70466         0.007894      0.000534      0.006721
     -5.07189     -1.71763      9.73500        -0.006333     -0.007911     -0.000783
     -4.24555     -3.35529      7.82362        -0.000034     -0.001262     -0.003435
     -3.38090     -0.84455      7.88062        -0.005340      0.000211      0.003199
     -1.80163      0.16776      9.78149        -0.001269      0.005223     -0.002093
     -1.79314      1.37158      2.46513        -0.003691      0.001602      0.000103
     -1.76236      1.14132      7.33412        -0.006649      0.000382     -0.003703
     -0.91156      1.81637      4.89623        -0.000223      0.001725     -0.001028
     -0.79942      3.50881      6.93746         0.006529     -0.001756      0.001347
     -0.77043     -1.32228      7.80150        -0.004792      0.001739      0.000273
     -0.55369     -1.02599     11.86551        -0.005243      0.001048     -0.001697
     -0.36469     -4.49013      4.77333         0.041554      0.031117     -0.003968
      0.66936     -3.50140      7.70800        -0.007160     -0.000123      0.003139
      0.81766      5.58158      6.65232        -0.005339      0.005922     -0.004922
      0.77827      1.14489      2.90935        -0.003617     -0.004808      0.000152
      0.89860     -1.82974      9.81051        -0.003170      0.003677     -0.000481
      0.86966      1.43269      6.88205        -0.005630     -0.008340      0.002360
      1.46125     -4.95016      9.80446        -0.005424     -0.003969     -0.000524
      1.90358     -1.20087      7.45941        -0.003423     -0.004923     -0.001834
      1.77429     -0.39171      4.86291         0.004943     -0.002194     -0.000151
     -2.12423      1.08664     12.19767        -0.001580      0.003924     -0.002164
      2.05465     -1.31633     12.15335        -0.004878     -0.002634      0.000685
     -1.77197      5.89402      7.25181        -0.004579     -0.005876      0.000039
      3.36124      1.17148      3.38156        -0.002523     -0.004151     -0.004987
      3.66479      0.89604      6.60999        -0.002928     -0.001898      0.002911
      4.49991      3.40604      6.94610        -0.006836     -0.000216     -0.004028
     -4.64756     -1.81797      8.16607        -0.007018     -0.004563     -0.000932
     -1.91092     -0.23507      8.19338        -0.009137      0.003180     -0.001869
     -1.90187     -0.28885     11.34956        -0.006341      0.006505     -0.004798
     -0.69642      5.04178      6.39665        -0.005053     -0.003869     -0.002658
     -0.58821      1.93367      6.48904        -0.004775     -0.003741     -0.001072
     -0.55519      1.96664      3.31631        -0.002940     -0.001175     -0.002692
      0.70547     -1.93038      8.20415        -0.009853      0.000484      0.000245
      0.73378     -1.92606     11.41277        -0.009291      0.000700     -0.001672
      0.83907     -5.00763      8.31158        -0.007928     -0.001652     -0.001607
      2.02925      0.24460      3.39930        -0.003908     -0.006813     -0.003793
      4.89613      1.87926      6.46582        -0.007494     -0.001211     -0.000251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87363750 eV

  ML energy  without entropy=     -320.87363750  ML energy(sigma->0) =     -320.87363750

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.20704683 E(eV): -.32087364E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1735  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31276   -14.26492   -13.95109     0.61995    -0.73324    -0.70097
  in kB     -28.50140   -28.40615   -27.78121     1.23453    -1.46013    -1.39585
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -28.501     -28.406     -27.781       1.235      -1.460      -1.396
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08412      0.23888      6.50758        -0.003033     -0.005471      0.002097
      0.62209     -3.91184      4.82683         0.038842      0.009634      0.006340
      1.80342     -3.18923      4.80988         0.043903      0.000767      0.018628
      1.61552     -2.03922      4.84007         0.010370      0.000619      0.002674
     -1.65034      3.44206      8.75478         0.013137     -0.000453      0.006106
      2.38503     -3.46150      5.70506         0.007869      0.000549      0.006705
     -5.07196     -1.71772      9.73499        -0.006321     -0.007890     -0.000780
     -4.24555     -3.35530      7.82358        -0.000028     -0.001255     -0.003418
     -3.38096     -0.84455      7.88066        -0.005325      0.000218      0.003200
     -1.80165      0.16781      9.78147        -0.001245      0.005202     -0.002081
     -1.79319      1.37160      2.46513        -0.003679      0.001602      0.000098
     -1.76244      1.14132      7.33407        -0.006635      0.000392     -0.003680
     -0.91156      1.81639      4.89622        -0.000235      0.001724     -0.001023
     -0.79934      3.50879      6.93747         0.006515     -0.001744      0.001344
     -0.77048     -1.32226      7.80151        -0.004782      0.001739      0.000259
     -0.55375     -1.02598     11.86549        -0.005231      0.001037     -0.001678
     -0.36423     -4.48978      4.77328         0.041528      0.030929     -0.003988
      0.66928     -3.50140      7.70804        -0.007141     -0.000123      0.003124
      0.81760      5.58165      6.65227        -0.005336      0.005928     -0.004902
      0.77823      1.14484      2.90935        -0.003611     -0.004790      0.000154
      0.89857     -1.82970      9.81051        -0.003181      0.003665     -0.000480
      0.86959      1.43260      6.88207        -0.005624     -0.008318      0.002352
      1.46119     -4.95020      9.80445        -0.005436     -0.003964     -0.000521
      1.90354     -1.20092      7.45939        -0.003418     -0.004910     -0.001827
      1.77434     -0.39174      4.86291         0.004934     -0.002177     -0.000152
     -2.12425      1.08669     12.19765        -0.001556      0.003919     -0.002152
      2.05459     -1.31636     12.15336        -0.004858     -0.002628      0.000674
     -1.77202      5.89395      7.25181        -0.004587     -0.005868      0.000038
      3.36121      1.17143      3.38151        -0.002513     -0.004149     -0.005012
      3.66475      0.89602      6.61002        -0.002928     -0.001889      0.002931
      4.49984      3.40604      6.94606        -0.006814     -0.000214     -0.004009
     -4.64761     -1.81800      8.16606        -0.006996     -0.004544     -0.000926
     -1.91098     -0.23505      8.19337        -0.009107      0.003178     -0.001856
     -1.90191     -0.28880     11.34953        -0.006313      0.006491     -0.004771
     -0.69645      5.04176      6.39663        -0.005049     -0.003847     -0.002648
     -0.58824      1.93365      6.48903        -0.004774     -0.003720     -0.001064
     -0.55521      1.96664      3.31629        -0.002938     -0.001164     -0.002678
      0.70541     -1.93038      8.20415        -0.009839      0.000480      0.000239
      0.73372     -1.92605     11.41276        -0.009267      0.000696     -0.001665
      0.83902     -5.00764      8.31157        -0.007909     -0.001649     -0.001618
      2.02922      0.24455      3.39927        -0.003904     -0.006792     -0.003794
      4.89608      1.87925      6.46582        -0.007488     -0.001209     -0.000239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87376885 eV

  ML energy  without entropy=     -320.87376885  ML energy(sigma->0) =     -320.87376885

      MLFF:  cpu time      0.0106: real time      0.0126
     LOOP+:  cpu time      0.0106: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.20875424 E(eV): -.32087377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1736  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31267   -14.26436   -13.94998     0.62087    -0.73266    -0.70131
  in kB     -28.50123   -28.40503   -27.77899     1.23636    -1.45897    -1.39654
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -28.501     -28.405     -27.779       1.236      -1.459      -1.396
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08410      0.23885      6.50760        -0.003035     -0.005455      0.002096
      0.62267     -3.91170      4.82693         0.038769      0.009575      0.006304
      1.80408     -3.18922      4.81016         0.043783      0.000784      0.018571
      1.61614     -2.03918      4.84023         0.010331      0.000620      0.002660
     -1.64956      3.44203      8.75515         0.013109     -0.000446      0.006093
      2.38550     -3.46148      5.70546         0.007845      0.000563      0.006690
     -5.07203     -1.71781      9.73498        -0.006308     -0.007867     -0.000778
     -4.24555     -3.35532      7.82354        -0.000022     -0.001248     -0.003402
     -3.38102     -0.84454      7.88069        -0.005310      0.000224      0.003202
     -1.80166      0.16787      9.78144        -0.001222      0.005181     -0.002070
     -1.79323      1.37162      2.46514        -0.003666      0.001603      0.000092
     -1.76251      1.14133      7.33403        -0.006621      0.000402     -0.003657
     -0.91157      1.81641      4.89621        -0.000247      0.001723     -0.001017
     -0.79927      3.50877      6.93749         0.006502     -0.001733      0.001342
     -0.77053     -1.32224      7.80151        -0.004771      0.001739      0.000246
     -0.55381     -1.02597     11.86547        -0.005219      0.001026     -0.001659
     -0.36377     -4.48943      4.77324         0.041502      0.030743     -0.004009
      0.66920     -3.50140      7.70807        -0.007123     -0.000123      0.003109
      0.81754      5.58172      6.65221        -0.005332      0.005934     -0.004883
      0.77819      1.14478      2.90935        -0.003605     -0.004773      0.000157
      0.89853     -1.82966      9.81050        -0.003192      0.003652     -0.000480
      0.86953      1.43250      6.88210        -0.005617     -0.008296      0.002343
      1.46113     -4.95025      9.80445        -0.005447     -0.003960     -0.000519
      1.90350     -1.20098      7.45937        -0.003413     -0.004897     -0.001821
      1.77440     -0.39176      4.86290         0.004924     -0.002160     -0.000153
     -2.12427      1.08673     12.19763        -0.001532      0.003914     -0.002140
      2.05454     -1.31639     12.15336        -0.004839     -0.002621      0.000663
     -1.77207      5.89389      7.25181        -0.004594     -0.005859      0.000037
      3.36118      1.17139      3.38145        -0.002503     -0.004147     -0.005035
      3.66472      0.89600      6.61005        -0.002929     -0.001880      0.002951
      4.49976      3.40604      6.94601        -0.006792     -0.000212     -0.003991
     -4.64765     -1.81803      8.16606        -0.006973     -0.004526     -0.000921
     -1.91104     -0.23503      8.19336        -0.009076      0.003177     -0.001843
     -1.90195     -0.28876     11.34950        -0.006285      0.006477     -0.004745
     -0.69649      5.04173      6.39661        -0.005044     -0.003825     -0.002639
     -0.58827      1.93362      6.48902        -0.004773     -0.003700     -0.001057
     -0.55523      1.96663      3.31628        -0.002936     -0.001154     -0.002664
      0.70534     -1.93038      8.20415        -0.009824      0.000476      0.000233
      0.73367     -1.92605     11.41275        -0.009243      0.000693     -0.001657
      0.83897     -5.00765      8.31156        -0.007890     -0.001646     -0.001629
      2.02920      0.24451      3.39925        -0.003899     -0.006771     -0.003795
      4.89603      1.87925      6.46582        -0.007482     -0.001206     -0.000226
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87389983 eV

  ML energy  without entropy=     -320.87389983  ML energy(sigma->0) =     -320.87389983

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.21046111 E(eV): -.32087390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1737  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31258   -14.26381   -13.94887     0.62178    -0.73208    -0.70166
  in kB     -28.50105   -28.40392   -27.77679     1.23817    -1.45781    -1.39723
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -28.501     -28.404     -27.777       1.238      -1.458      -1.397
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08408      0.23881      6.50761        -0.003038     -0.005438      0.002095
      0.62325     -3.91155      4.82703         0.038695      0.009513      0.006268
      1.80473     -3.18921      4.81043         0.043663      0.000801      0.018514
      1.61676     -2.03914      4.84040         0.010293      0.000621      0.002647
     -1.64878      3.44201      8.75551         0.013081     -0.000440      0.006079
      2.38597     -3.46145      5.70586         0.007821      0.000578      0.006675
     -5.07210     -1.71790      9.73497        -0.006295     -0.007842     -0.000775
     -4.24555     -3.35533      7.82350        -0.000017     -0.001240     -0.003386
     -3.38108     -0.84454      7.88073        -0.005295      0.000231      0.003204
     -1.80168      0.16793      9.78142        -0.001199      0.005160     -0.002058
     -1.79327      1.37163      2.46514        -0.003654      0.001603      0.000087
     -1.76258      1.14133      7.33399        -0.006607      0.000413     -0.003634
     -0.91157      1.81643      4.89620        -0.000260      0.001721     -0.001012
     -0.79920      3.50875      6.93750         0.006488     -0.001722      0.001339
     -0.77059     -1.32222      7.80151        -0.004760      0.001738      0.000233
     -0.55386     -1.02595     11.86545        -0.005206      0.001015     -0.001640
     -0.36331     -4.48908      4.77320         0.041475      0.030556     -0.004030
      0.66912     -3.50140      7.70811        -0.007104     -0.000123      0.003093
      0.81748      5.58178      6.65216        -0.005329      0.005939     -0.004864
      0.77815      1.14473      2.90935        -0.003599     -0.004755      0.000159
      0.89850     -1.82962      9.81050        -0.003202      0.003640     -0.000479
      0.86947      1.43241      6.88213        -0.005610     -0.008274      0.002335
      1.46107     -4.95029      9.80444        -0.005459     -0.003955     -0.000516
      1.90346     -1.20103      7.45935        -0.003408     -0.004884     -0.001814
      1.77445     -0.39179      4.86290         0.004914     -0.002144     -0.000154
     -2.12428      1.08677     12.19760        -0.001508      0.003909     -0.002127
      2.05448     -1.31642     12.15337        -0.004819     -0.002615      0.000652
     -1.77212      5.89382      7.25181        -0.004601     -0.005850      0.000036
      3.36116      1.17134      3.38140        -0.002493     -0.004145     -0.005059
      3.66469      0.89598      6.61008        -0.002930     -0.001870      0.002971
      4.49968      3.40604      6.94597        -0.006769     -0.000210     -0.003973
     -4.64770     -1.81805      8.16605        -0.006952     -0.004507     -0.000915
     -1.91110     -0.23501      8.19335        -0.009045      0.003175     -0.001829
     -1.90199     -0.28872     11.34947        -0.006257      0.006463     -0.004719
     -0.69652      5.04171      6.39660        -0.005040     -0.003803     -0.002629
     -0.58830      1.93360      6.48902        -0.004772     -0.003679     -0.001049
     -0.55525      1.96662      3.31626        -0.002934     -0.001143     -0.002651
      0.70528     -1.93037      8.20415        -0.009810      0.000473      0.000227
      0.73361     -1.92604     11.41274        -0.009219      0.000689     -0.001650
      0.83892     -5.00766      8.31155        -0.007870     -0.001644     -0.001640
      2.02917      0.24447      3.39923        -0.003894     -0.006750     -0.003795
      4.89599      1.87924      6.46582        -0.007476     -0.001203     -0.000214
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87403046 eV

  ML energy  without entropy=     -320.87403046  ML energy(sigma->0) =     -320.87403046

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.21216744 E(eV): -.32087403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1738  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31250   -14.26326   -13.94778     0.62268    -0.73150    -0.70200
  in kB     -28.50088   -28.40284   -27.77460     1.23996    -1.45666    -1.39792
  external pressure =      -28.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.23 kB
  Total+kin.   -28.501     -28.403     -27.775       1.240      -1.457      -1.398
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08406      0.23878      6.50762        -0.003040     -0.005422      0.002095
      0.62382     -3.91141      4.82712         0.038621      0.009450      0.006232
      1.80539     -3.18920      4.81071         0.043544      0.000817      0.018457
      1.61738     -2.03911      4.84056         0.010255      0.000621      0.002634
     -1.64799      3.44198      8.75588         0.013053     -0.000433      0.006066
      2.38644     -3.46141      5.70626         0.007797      0.000592      0.006659
     -5.07217     -1.71798      9.73496        -0.006281     -0.007814     -0.000773
     -4.24555     -3.35534      7.82347        -0.000011     -0.001233     -0.003370
     -3.38114     -0.84454      7.88076        -0.005280      0.000238      0.003205
     -1.80169      0.16799      9.78140        -0.001175      0.005139     -0.002047
     -1.79331      1.37165      2.46514        -0.003641      0.001604      0.000081
     -1.76266      1.14134      7.33395        -0.006593      0.000423     -0.003611
     -0.91157      1.81645      4.89619        -0.000272      0.001720     -0.001006
     -0.79913      3.50874      6.93752         0.006475     -0.001711      0.001337
     -0.77064     -1.32220      7.80152        -0.004750      0.001738      0.000220
     -0.55392     -1.02594     11.86543        -0.005194      0.001004     -0.001622
     -0.36285     -4.48873      4.77315         0.041447      0.030371     -0.004051
      0.66904     -3.50140      7.70815        -0.007086     -0.000123      0.003078
      0.81742      5.58185      6.65210        -0.005326      0.005945     -0.004845
      0.77811      1.14467      2.90935        -0.003593     -0.004738      0.000162
      0.89846     -1.82958      9.81049        -0.003212      0.003627     -0.000479
      0.86940      1.43232      6.88215        -0.005604     -0.008252      0.002326
      1.46101     -4.95034      9.80444        -0.005470     -0.003951     -0.000514
      1.90343     -1.20109      7.45933        -0.003403     -0.004871     -0.001807
      1.77451     -0.39181      4.86290         0.004905     -0.002127     -0.000156
     -2.12430      1.08682     12.19758        -0.001485      0.003904     -0.002115
      2.05443     -1.31645     12.15338        -0.004800     -0.002608      0.000641
     -1.77217      5.89376      7.25181        -0.004608     -0.005841      0.000035
      3.36113      1.17130      3.38134        -0.002483     -0.004143     -0.005082
      3.66466      0.89595      6.61012        -0.002930     -0.001861      0.002990
      4.49961      3.40603      6.94592        -0.006747     -0.000208     -0.003955
     -4.64774     -1.81808      8.16604        -0.006930     -0.004488     -0.000909
     -1.91116     -0.23499      8.19333        -0.009015      0.003173     -0.001816
     -1.90203     -0.28868     11.34944        -0.006230      0.006449     -0.004693
     -0.69655      5.04168      6.39658        -0.005036     -0.003781     -0.002619
     -0.58833      1.93358      6.48901        -0.004771     -0.003659     -0.001041
     -0.55526      1.96661      3.31624        -0.002932     -0.001133     -0.002637
      0.70522     -1.93037      8.20415        -0.009796      0.000469      0.000220
      0.73355     -1.92604     11.41272        -0.009195      0.000686     -0.001642
      0.83887     -5.00767      8.31154        -0.007851     -0.001641     -0.001651
      2.02915      0.24442      3.39920        -0.003889     -0.006729     -0.003796
      4.89594      1.87923      6.46582        -0.007469     -0.001201     -0.000202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87416072 eV

  ML energy  without entropy=     -320.87416072  ML energy(sigma->0) =     -320.87416072

      MLFF:  cpu time      0.0100: real time      0.0202
     LOOP+:  cpu time      0.0100: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.21387324 E(eV): -.32087416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1739  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31241   -14.26272   -13.94669     0.62357    -0.73092    -0.70235
  in kB     -28.50072   -28.40176   -27.77244     1.24174    -1.45550    -1.39861
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.500     -28.402     -27.772       1.242      -1.456      -1.399
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08404      0.23874      6.50764        -0.003043     -0.005406      0.002094
      0.62440     -3.91127      4.82722         0.038549      0.009386      0.006196
      1.80604     -3.18918      4.81099         0.043425      0.000833      0.018401
      1.61800     -2.03907      4.84071         0.010218      0.000622      0.002622
     -1.64721      3.44195      8.75624         0.013025     -0.000427      0.006052
      2.38691     -3.46138      5.70666         0.007773      0.000605      0.006644
     -5.07224     -1.71807      9.73496        -0.006265     -0.007784     -0.000771
     -4.24555     -3.35536      7.82343        -0.000005     -0.001226     -0.003353
     -3.38120     -0.84454      7.88080        -0.005265      0.000245      0.003207
     -1.80170      0.16805      9.78137        -0.001152      0.005118     -0.002035
     -1.79335      1.37167      2.46514        -0.003629      0.001604      0.000076
     -1.76273      1.14134      7.33391        -0.006578      0.000433     -0.003588
     -0.91157      1.81647      4.89617        -0.000284      0.001719     -0.001001
     -0.79905      3.50872      6.93753         0.006461     -0.001699      0.001334
     -0.77069     -1.32218      7.80152        -0.004739      0.001737      0.000207
     -0.55398     -1.02593     11.86541        -0.005182      0.000993     -0.001603
     -0.36238     -4.48839      4.77311         0.041416      0.030185     -0.004072
      0.66896     -3.50141      7.70818        -0.007067     -0.000123      0.003062
      0.81736      5.58191      6.65205        -0.005323      0.005950     -0.004827
      0.77807      1.14462      2.90936        -0.003587     -0.004720      0.000164
      0.89843     -1.82954      9.81049        -0.003223      0.003614     -0.000479
      0.86934      1.43223      6.88218        -0.005597     -0.008230      0.002317
      1.46095     -4.95038      9.80443        -0.005480     -0.003946     -0.000512
      1.90339     -1.20114      7.45931        -0.003399     -0.004858     -0.001800
      1.77456     -0.39184      4.86290         0.004895     -0.002111     -0.000157
     -2.12432      1.08686     12.19755        -0.001462      0.003898     -0.002103
      2.05437     -1.31648     12.15339        -0.004780     -0.002602      0.000631
     -1.77223      5.89369      7.25181        -0.004615     -0.005832      0.000035
      3.36110      1.17125      3.38129        -0.002473     -0.004141     -0.005104
      3.66462      0.89593      6.61015        -0.002931     -0.001852      0.003009
      4.49953      3.40603      6.94588        -0.006725     -0.000207     -0.003937
     -4.64779     -1.81811      8.16604        -0.006908     -0.004470     -0.000904
     -1.91121     -0.23497      8.19332        -0.008985      0.003172     -0.001803
     -1.90207     -0.28864     11.34941        -0.006202      0.006435     -0.004667
     -0.69658      5.04166      6.39656        -0.005032     -0.003759     -0.002610
     -0.58836      1.93355      6.48900        -0.004770     -0.003638     -0.001034
     -0.55528      1.96661      3.31622        -0.002930     -0.001123     -0.002623
      0.70516     -1.93037      8.20415        -0.009781      0.000465      0.000214
      0.73349     -1.92603     11.41271        -0.009171      0.000682     -0.001634
      0.83882     -5.00768      8.31153        -0.007832     -0.001638     -0.001661
      2.02912      0.24438      3.39918        -0.003884     -0.006709     -0.003797
      4.89589      1.87922      6.46582        -0.007463     -0.001198     -0.000190
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87429062 eV

  ML energy  without entropy=     -320.87429062  ML energy(sigma->0) =     -320.87429062

      MLFF:  cpu time      0.0102: real time      0.0202
     LOOP+:  cpu time      0.0102: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.21557849 E(eV): -.32087429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1740  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31233   -14.26219   -13.94561     0.62446    -0.73034    -0.70270
  in kB     -28.50055   -28.40071   -27.77028     1.24351    -1.45435    -1.39930
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.500     -28.401     -27.770       1.244      -1.454      -1.399
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08402      0.23870      6.50765        -0.003045     -0.005389      0.002093
      0.62498     -3.91112      4.82731         0.038478      0.009322      0.006160
      1.80670     -3.18917      4.81127         0.043306      0.000848      0.018344
      1.61862     -2.03903      4.84087         0.010180      0.000622      0.002609
     -1.64643      3.44192      8.75660         0.012997     -0.000420      0.006039
      2.38738     -3.46135      5.70706         0.007749      0.000619      0.006629
     -5.07232     -1.71816      9.73495        -0.006250     -0.007751     -0.000768
     -4.24555     -3.35537      7.82339         0.000000     -0.001219     -0.003337
     -3.38126     -0.84454      7.88084        -0.005250      0.000252      0.003209
     -1.80172      0.16811      9.78135        -0.001129      0.005097     -0.002024
     -1.79339      1.37169      2.46514        -0.003617      0.001605      0.000070
     -1.76281      1.14134      7.33387        -0.006564      0.000443     -0.003565
     -0.91158      1.81649      4.89616        -0.000295      0.001717     -0.000995
     -0.79898      3.50870      6.93755         0.006448     -0.001688      0.001331
     -0.77075     -1.32217      7.80152        -0.004729      0.001737      0.000194
     -0.55404     -1.02592     11.86539        -0.005169      0.000982     -0.001584
     -0.36192     -4.48804      4.77306         0.041384      0.029999     -0.004093
      0.66888     -3.50141      7.70822        -0.007049     -0.000123      0.003047
      0.81730      5.58198      6.65199        -0.005319      0.005956     -0.004808
      0.77803      1.14457      2.90936        -0.003582     -0.004703      0.000167
      0.89839     -1.82949      9.81048        -0.003233      0.003602     -0.000478
      0.86928      1.43213      6.88220        -0.005590     -0.008208      0.002309
      1.46089     -4.95043      9.80442        -0.005491     -0.003941     -0.000509
      1.90335     -1.20120      7.45929        -0.003394     -0.004845     -0.001793
      1.77462     -0.39186      4.86290         0.004885     -0.002095     -0.000158
     -2.12434      1.08690     12.19753        -0.001439      0.003893     -0.002092
      2.05432     -1.31651     12.15339        -0.004761     -0.002595      0.000620
     -1.77228      5.89363      7.25182        -0.004621     -0.005823      0.000034
      3.36107      1.17120      3.38123        -0.002463     -0.004139     -0.005127
      3.66459      0.89591      6.61018        -0.002932     -0.001843      0.003027
      4.49945      3.40603      6.94583        -0.006703     -0.000205     -0.003919
     -4.64783     -1.81814      8.16603        -0.006886     -0.004451     -0.000898
     -1.91127     -0.23495      8.19331        -0.008954      0.003170     -0.001790
     -1.90211     -0.28860     11.34938        -0.006175      0.006421     -0.004641
     -0.69661      5.04163      6.39655        -0.005028     -0.003737     -0.002600
     -0.58839      1.93353      6.48900        -0.004768     -0.003618     -0.001026
     -0.55530      1.96660      3.31621        -0.002928     -0.001112     -0.002609
      0.70509     -1.93036      8.20416        -0.009767      0.000461      0.000208
      0.73343     -1.92603     11.41270        -0.009147      0.000679     -0.001627
      0.83877     -5.00769      8.31152        -0.007813     -0.001635     -0.001672
      2.02910      0.24434      3.39915        -0.003880     -0.006688     -0.003797
      4.89584      1.87922      6.46581        -0.007456     -0.001195     -0.000178
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87442016 eV

  ML energy  without entropy=     -320.87442016  ML energy(sigma->0) =     -320.87442016

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.21728321 E(eV): -.32087442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1741  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31225   -14.26167   -13.94453     0.62534    -0.72976    -0.70304
  in kB     -28.50039   -28.39967   -27.76815     1.24525    -1.45320    -1.39999
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.500     -28.400     -27.768       1.245      -1.453      -1.400
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08400      0.23867      6.50767        -0.003047     -0.005373      0.002092
      0.62556     -3.91098      4.82740         0.038407      0.009256      0.006124
      1.80735     -3.18916      4.81154         0.043186      0.000863      0.018288
      1.61924     -2.03900      4.84103         0.010143      0.000622      0.002596
     -1.64564      3.44190      8.75697         0.012969     -0.000414      0.006025
      2.38785     -3.46132      5.70746         0.007725      0.000633      0.006613
     -5.07239     -1.71825      9.73494        -0.006233     -0.007717     -0.000766
     -4.24555     -3.35539      7.82335         0.000006     -0.001212     -0.003321
     -3.38132     -0.84453      7.88087        -0.005235      0.000259      0.003210
     -1.80173      0.16816      9.78133        -0.001107      0.005077     -0.002013
     -1.79343      1.37170      2.46514        -0.003605      0.001605      0.000065
     -1.76288      1.14135      7.33383        -0.006550      0.000453     -0.003542
     -0.91158      1.81651      4.89615        -0.000307      0.001716     -0.000990
     -0.79891      3.50868      6.93756         0.006434     -0.001677      0.001328
     -0.77080     -1.32215      7.80152        -0.004718      0.001736      0.000181
     -0.55410     -1.02591     11.86537        -0.005157      0.000971     -0.001566
     -0.36145     -4.48770      4.77302         0.041351      0.029814     -0.004114
      0.66880     -3.50141      7.70825        -0.007031     -0.000123      0.003032
      0.81724      5.58205      6.65194        -0.005316      0.005961     -0.004789
      0.77799      1.14451      2.90936        -0.003576     -0.004685      0.000170
      0.89835     -1.82945      9.81048        -0.003243      0.003589     -0.000478
      0.86922      1.43204      6.88223        -0.005583     -0.008186      0.002300
      1.46082     -4.95047      9.80442        -0.005502     -0.003936     -0.000507
      1.90331     -1.20125      7.45926        -0.003389     -0.004832     -0.001786
      1.77468     -0.39188      4.86290         0.004875     -0.002079     -0.000159
     -2.12435      1.08695     12.19751        -0.001416      0.003888     -0.002080
      2.05426     -1.31654     12.15340        -0.004741     -0.002589      0.000609
     -1.77233      5.89356      7.25182        -0.004628     -0.005814      0.000033
      3.36104      1.17116      3.38117        -0.002453     -0.004136     -0.005148
      3.66456      0.89589      6.61021        -0.002932     -0.001834      0.003045
      4.49938      3.40603      6.94579        -0.006682     -0.000203     -0.003901
     -4.64787     -1.81817      8.16603        -0.006865     -0.004433     -0.000893
     -1.91133     -0.23493      8.19330        -0.008924      0.003168     -0.001777
     -1.90215     -0.28856     11.34935        -0.006148      0.006407     -0.004615
     -0.69665      5.04161      6.39653        -0.005024     -0.003715     -0.002590
     -0.58842      1.93351      6.48899        -0.004767     -0.003597     -0.001019
     -0.55532      1.96659      3.31619        -0.002926     -0.001102     -0.002596
      0.70503     -1.93036      8.20416        -0.009753      0.000458      0.000202
      0.73337     -1.92603     11.41269        -0.009123      0.000675     -0.001619
      0.83871     -5.00770      8.31151        -0.007794     -0.001632     -0.001682
      2.02908      0.24429      3.39913        -0.003875     -0.006667     -0.003797
      4.89579      1.87921      6.46581        -0.007450     -0.001192     -0.000167
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87454934 eV

  ML energy  without entropy=     -320.87454934  ML energy(sigma->0) =     -320.87454934

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.21898739 E(eV): -.32087455E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1742  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31217   -14.26116   -13.94347     0.62621    -0.72919    -0.70339
  in kB     -28.50024   -28.39866   -27.76603     1.24698    -1.45205    -1.40068
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.500     -28.399     -27.766       1.247      -1.452      -1.401
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08398      0.23863      6.50768        -0.003050     -0.005357      0.002091
      0.62614     -3.91084      4.82750         0.038335      0.009189      0.006089
      1.80800     -3.18915      4.81182         0.043067      0.000876      0.018231
      1.61985     -2.03896      4.84119         0.010105      0.000622      0.002583
     -1.64486      3.44187      8.75733         0.012942     -0.000407      0.006012
      2.38832     -3.46128      5.70785         0.007701      0.000646      0.006597
     -5.07246     -1.71834      9.73493        -0.006216     -0.007680     -0.000763
     -4.24555     -3.35540      7.82331         0.000011     -0.001205     -0.003305
     -3.38138     -0.84453      7.88091        -0.005220      0.000266      0.003212
     -1.80175      0.16822      9.78130        -0.001084      0.005056     -0.002001
     -1.79347      1.37172      2.46514        -0.003592      0.001605      0.000060
     -1.76296      1.14135      7.33378        -0.006535      0.000463     -0.003520
     -0.91158      1.81653      4.89614        -0.000319      0.001715     -0.000985
     -0.79884      3.50866      6.93758         0.006421     -0.001666      0.001325
     -0.77085     -1.32213      7.80153        -0.004708      0.001735      0.000169
     -0.55416     -1.02590     11.86536        -0.005145      0.000960     -0.001547
     -0.36099     -4.48736      4.77297         0.041318      0.029629     -0.004135
      0.66872     -3.50141      7.70828        -0.007013     -0.000123      0.003017
      0.81718      5.58211      6.65188        -0.005313      0.005966     -0.004770
      0.77795      1.14446      2.90936        -0.003570     -0.004668      0.000172
      0.89832     -1.82941      9.81047        -0.003253      0.003576     -0.000477
      0.86915      1.43195      6.88226        -0.005576     -0.008163      0.002291
      1.46076     -4.95051      9.80441        -0.005512     -0.003931     -0.000504
      1.90327     -1.20131      7.45924        -0.003384     -0.004819     -0.001779
      1.77473     -0.39191      4.86289         0.004866     -0.002063     -0.000160
     -2.12437      1.08699     12.19748        -0.001393      0.003883     -0.002068
      2.05421     -1.31657     12.15341        -0.004722     -0.002582      0.000598
     -1.77238      5.89349      7.25182        -0.004635     -0.005805      0.000032
      3.36102      1.17111      3.38112        -0.002443     -0.004134     -0.005170
      3.66452      0.89587      6.61025        -0.002932     -0.001825      0.003063
      4.49930      3.40602      6.94575        -0.006660     -0.000201     -0.003883
     -4.64792     -1.81820      8.16602        -0.006843     -0.004414     -0.000887
     -1.91139     -0.23491      8.19329        -0.008894      0.003166     -0.001764
     -1.90219     -0.28851     11.34932        -0.006121      0.006392     -0.004590
     -0.69668      5.04158      6.39651        -0.005019     -0.003693     -0.002581
     -0.58845      1.93348      6.48898        -0.004765     -0.003577     -0.001012
     -0.55534      1.96658      3.31617        -0.002925     -0.001092     -0.002582
      0.70497     -1.93036      8.20416        -0.009738      0.000454      0.000196
      0.73331     -1.92602     11.41268        -0.009099      0.000672     -0.001612
      0.83866     -5.00772      8.31150        -0.007775     -0.001629     -0.001692
      2.02905      0.24425      3.39910        -0.003870     -0.006647     -0.003797
      4.89575      1.87920      6.46581        -0.007443     -0.001190     -0.000155
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87467816 eV

  ML energy  without entropy=     -320.87467816  ML energy(sigma->0) =     -320.87467816

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.22069103 E(eV): -.32087468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1743  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31210   -14.26066   -13.94242     0.62707    -0.72861    -0.70374
  in kB     -28.50009   -28.39766   -27.76393     1.24869    -1.45090    -1.40138
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.500     -28.398     -27.764       1.249      -1.451      -1.401
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08396      0.23859      6.50769        -0.003052     -0.005341      0.002090
      0.62672     -3.91070      4.82759         0.038264      0.009122      0.006053
      1.80866     -3.18914      4.81210         0.042948      0.000889      0.018175
      1.62047     -2.03892      4.84135         0.010067      0.000622      0.002571
     -1.64407      3.44185      8.75770         0.012914     -0.000401      0.005998
      2.38879     -3.46124      5.70825         0.007678      0.000659      0.006582
     -5.07253     -1.71842      9.73492        -0.006197     -0.007641     -0.000761
     -4.24555     -3.35541      7.82328         0.000016     -0.001198     -0.003289
     -3.38144     -0.84453      7.88094        -0.005205      0.000273      0.003213
     -1.80176      0.16828      9.78128        -0.001061      0.005035     -0.001990
     -1.79351      1.37174      2.46514        -0.003580      0.001606      0.000055
     -1.76303      1.14136      7.33374        -0.006521      0.000472     -0.003497
     -0.91159      1.81654      4.89613        -0.000331      0.001713     -0.000979
     -0.79876      3.50864      6.93759         0.006407     -0.001654      0.001322
     -0.77091     -1.32211      7.80153        -0.004697      0.001735      0.000156
     -0.55422     -1.02588     11.86534        -0.005133      0.000950     -0.001529
     -0.36052     -4.48701      4.77293         0.041285      0.029445     -0.004156
      0.66864     -3.50141      7.70832        -0.006994     -0.000123      0.003001
      0.81712      5.58218      6.65183        -0.005309      0.005970     -0.004752
      0.77791      1.14441      2.90936        -0.003564     -0.004650      0.000175
      0.89828     -1.82937      9.81047        -0.003263      0.003564     -0.000477
      0.86909      1.43185      6.88228        -0.005569     -0.008141      0.002283
      1.46070     -4.95056      9.80441        -0.005522     -0.003926     -0.000502
      1.90323     -1.20136      7.45922        -0.003379     -0.004806     -0.001772
      1.77479     -0.39193      4.86289         0.004856     -0.002048     -0.000161
     -2.12439      1.08704     12.19746        -0.001371      0.003877     -0.002056
      2.05416     -1.31660     12.15342        -0.004703     -0.002576      0.000588
     -1.77243      5.89343      7.25182        -0.004641     -0.005795      0.000031
      3.36099      1.17106      3.38106        -0.002433     -0.004131     -0.005191
      3.66449      0.89585      6.61028        -0.002933     -0.001816      0.003081
      4.49923      3.40602      6.94570        -0.006638     -0.000200     -0.003865
     -4.64796     -1.81823      8.16601        -0.006822     -0.004395     -0.000882
     -1.91144     -0.23489      8.19327        -0.008864      0.003164     -0.001752
     -1.90223     -0.28847     11.34929        -0.006094      0.006378     -0.004564
     -0.69671      5.04156      6.39650        -0.005015     -0.003671     -0.002571
     -0.58849      1.93346      6.48898        -0.004764     -0.003557     -0.001004
     -0.55536      1.96658      3.31616        -0.002923     -0.001082     -0.002569
      0.70490     -1.93035      8.20416        -0.009724      0.000450      0.000190
      0.73325     -1.92602     11.41267        -0.009076      0.000668     -0.001604
      0.83861     -5.00773      8.31149        -0.007756     -0.001627     -0.001701
      2.02903      0.24421      3.39908        -0.003866     -0.006627     -0.003797
      4.89570      1.87919      6.46581        -0.007436     -0.001187     -0.000144
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87480661 eV

  ML energy  without entropy=     -320.87480661  ML energy(sigma->0) =     -320.87480661

      MLFF:  cpu time      0.0107: real time      0.0127
     LOOP+:  cpu time      0.0107: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.22239414 E(eV): -.32087481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1744  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31202   -14.26017   -13.94137     0.62792    -0.72803    -0.70409
  in kB     -28.49994   -28.39668   -27.76185     1.25039    -1.44976    -1.40207
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.500     -28.397     -27.762       1.250      -1.450      -1.402
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08394      0.23856      6.50771        -0.003054     -0.005325      0.002089
      0.62730     -3.91056      4.82768         0.038191      0.009053      0.006017
      1.80931     -3.18912      4.81238         0.042829      0.000901      0.018119
      1.62108     -2.03888      4.84151         0.010030      0.000621      0.002558
     -1.64329      3.44182      8.75806         0.012886     -0.000395      0.005985
      2.38926     -3.46121      5.70865         0.007654      0.000672      0.006566
     -5.07260     -1.71851      9.73491        -0.006179     -0.007600     -0.000759
     -4.24555     -3.35543      7.82324         0.000021     -0.001190     -0.003273
     -3.38150     -0.84452      7.88098        -0.005190      0.000280      0.003214
     -1.80177      0.16834      9.78126        -0.001039      0.005015     -0.001979
     -1.79356      1.37176      2.46514        -0.003568      0.001606      0.000050
     -1.76310      1.14136      7.33370        -0.006506      0.000482     -0.003474
     -0.91159      1.81656      4.89612        -0.000343      0.001712     -0.000974
     -0.79869      3.50862      6.93761         0.006393     -0.001643      0.001319
     -0.77096     -1.32209      7.80153        -0.004687      0.001734      0.000144
     -0.55427     -1.02587     11.86532        -0.005120      0.000939     -0.001511
     -0.36005     -4.48667      4.77288         0.041251      0.029262     -0.004177
      0.66856     -3.50141      7.70835        -0.006976     -0.000123      0.002986
      0.81706      5.58225      6.65177        -0.005305      0.005975     -0.004733
      0.77787      1.14435      2.90937        -0.003558     -0.004632      0.000178
      0.89825     -1.82933      9.81046        -0.003273      0.003551     -0.000476
      0.86903      1.43176      6.88231        -0.005561     -0.008119      0.002274
      1.46064     -4.95060      9.80440        -0.005532     -0.003920     -0.000499
      1.90320     -1.20142      7.45920        -0.003374     -0.004793     -0.001765
      1.77484     -0.39196      4.86289         0.004846     -0.002033     -0.000162
     -2.12440      1.08708     12.19743        -0.001348      0.003872     -0.002044
      2.05410     -1.31663     12.15342        -0.004684     -0.002569      0.000577
     -1.77248      5.89336      7.25182        -0.004647     -0.005786      0.000030
      3.36096      1.17102      3.38100        -0.002423     -0.004129     -0.005211
      3.66446      0.89583      6.61032        -0.002933     -0.001807      0.003098
      4.49915      3.40602      6.94566        -0.006616     -0.000198     -0.003847
     -4.64801     -1.81826      8.16601        -0.006800     -0.004375     -0.000876
     -1.91150     -0.23487      8.19326        -0.008834      0.003161     -0.001739
     -1.90227     -0.28843     11.34926        -0.006067      0.006363     -0.004538
     -0.69674      5.04154      6.39648        -0.005011     -0.003649     -0.002562
     -0.58852      1.93344      6.48897        -0.004762     -0.003537     -0.000997
     -0.55538      1.96657      3.31614        -0.002921     -0.001072     -0.002555
      0.70484     -1.93035      8.20416        -0.009709      0.000446      0.000183
      0.73319     -1.92601     11.41266        -0.009052      0.000665     -0.001597
      0.83856     -5.00774      8.31148        -0.007737     -0.001624     -0.001711
      2.02900      0.24416      3.39906        -0.003861     -0.006606     -0.003797
      4.89565      1.87919      6.46581        -0.007430     -0.001184     -0.000132
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87493470 eV

  ML energy  without entropy=     -320.87493470  ML energy(sigma->0) =     -320.87493470

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.22409672 E(eV): -.32087493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1745  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31195   -14.25968   -13.94033     0.62876    -0.72746    -0.70443
  in kB     -28.49980   -28.39571   -27.75978     1.25206    -1.44861    -1.40276
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.499     -28.396     -27.760       1.252      -1.449      -1.403
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08391      0.23852      6.50772        -0.003056     -0.005309      0.002088
      0.62788     -3.91042      4.82778         0.038119      0.008984      0.005981
      1.80996     -3.18911      4.81265         0.042711      0.000911      0.018063
      1.62170     -2.03885      4.84166         0.009992      0.000620      0.002545
     -1.64251      3.44180      8.75843         0.012858     -0.000389      0.005971
      2.38972     -3.46117      5.70905         0.007631      0.000684      0.006550
     -5.07267     -1.71860      9.73490        -0.006159     -0.007558     -0.000756
     -4.24555     -3.35544      7.82320         0.000026     -0.001183     -0.003257
     -3.38156     -0.84452      7.88102        -0.005175      0.000287      0.003215
     -1.80178      0.16840      9.78123        -0.001017      0.004995     -0.001967
     -1.79360      1.37178      2.46514        -0.003556      0.001607      0.000045
     -1.76318      1.14137      7.33366        -0.006492      0.000492     -0.003452
     -0.91159      1.81658      4.89611        -0.000354      0.001711     -0.000969
     -0.79862      3.50860      6.93762         0.006380     -0.001632      0.001316
     -0.77101     -1.32207      7.80153        -0.004676      0.001733      0.000131
     -0.55433     -1.02586     11.86530        -0.005108      0.000928     -0.001492
     -0.35958     -4.48633      4.77283         0.041216      0.029078     -0.004199
      0.66848     -3.50141      7.70839        -0.006958     -0.000123      0.002971
      0.81700      5.58231      6.65172        -0.005301      0.005979     -0.004714
      0.77783      1.14430      2.90937        -0.003552     -0.004615      0.000181
      0.89821     -1.82929      9.81045        -0.003283      0.003538     -0.000476
      0.86896      1.43167      6.88234        -0.005554     -0.008097      0.002265
      1.46058     -4.95065      9.80440        -0.005541     -0.003915     -0.000497
      1.90316     -1.20147      7.45918        -0.003369     -0.004780     -0.001758
      1.77490     -0.39198      4.86289         0.004836     -0.002017     -0.000163
     -2.12442      1.08712     12.19741        -0.001327      0.003867     -0.002033
      2.05405     -1.31666     12.15343        -0.004665     -0.002563      0.000567
     -1.77254      5.89330      7.25182        -0.004653     -0.005776      0.000029
      3.36093      1.17097      3.38094        -0.002414     -0.004126     -0.005231
      3.66442      0.89581      6.61035        -0.002933     -0.001798      0.003115
      4.49907      3.40602      6.94561        -0.006594     -0.000196     -0.003829
     -4.64805     -1.81828      8.16600        -0.006779     -0.004356     -0.000871
     -1.91156     -0.23485      8.19325        -0.008804      0.003159     -0.001726
     -1.90231     -0.28839     11.34923        -0.006041      0.006348     -0.004513
     -0.69678      5.04151      6.39646        -0.005006     -0.003626     -0.002552
     -0.58855      1.93341      6.48896        -0.004760     -0.003518     -0.000990
     -0.55540      1.96656      3.31612        -0.002919     -0.001062     -0.002542
      0.70478     -1.93035      8.20416        -0.009695      0.000443      0.000177
      0.73313     -1.92601     11.41265        -0.009028      0.000662     -0.001589
      0.83851     -5.00775      8.31146        -0.007718     -0.001621     -0.001720
      2.02898      0.24412      3.39903        -0.003856     -0.006586     -0.003797
      4.89560      1.87918      6.46581        -0.007423     -0.001181     -0.000121
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87506243 eV

  ML energy  without entropy=     -320.87506243  ML energy(sigma->0) =     -320.87506243

      MLFF:  cpu time      0.0101: real time      0.0276
     LOOP+:  cpu time      0.0101: real time      0.0276

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.22579876 E(eV): -.32087506E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1746  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31188   -14.25921   -13.93930     0.62959    -0.72688    -0.70478
  in kB     -28.49966   -28.39477   -27.75773     1.25372    -1.44747    -1.40346
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.499     -28.395     -27.758       1.254      -1.447      -1.403
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08389      0.23849      6.50774        -0.003058     -0.005294      0.002087
      0.62846     -3.91028      4.82787         0.038048      0.008915      0.005946
      1.81061     -3.18910      4.81293         0.042592      0.000921      0.018007
      1.62231     -2.03881      4.84182         0.009954      0.000619      0.002533
     -1.64172      3.44177      8.75879         0.012831     -0.000383      0.005958
      2.39019     -3.46113      5.70945         0.007608      0.000697      0.006535
     -5.07274     -1.71869      9.73490        -0.006140     -0.007514     -0.000754
     -4.24555     -3.35546      7.82316         0.000031     -0.001176     -0.003240
     -3.38162     -0.84452      7.88105        -0.005160      0.000293      0.003216
     -1.80180      0.16845      9.78121        -0.000995      0.004974     -0.001956
     -1.79364      1.37180      2.46515        -0.003544      0.001607      0.000040
     -1.76325      1.14137      7.33362        -0.006477      0.000502     -0.003429
     -0.91160      1.81660      4.89609        -0.000366      0.001709     -0.000963
     -0.79854      3.50858      6.93764         0.006366     -0.001620      0.001312
     -0.77107     -1.32205      7.80154        -0.004666      0.001733      0.000119
     -0.55439     -1.02585     11.86528        -0.005096      0.000918     -0.001474
     -0.35912     -4.48600      4.77279         0.041180      0.028895     -0.004220
      0.66840     -3.50142      7.70842        -0.006940     -0.000123      0.002956
      0.81694      5.58238      6.65167        -0.005297      0.005984     -0.004695
      0.77778      1.14425      2.90937        -0.003546     -0.004597      0.000184
      0.89817     -1.82925      9.81045        -0.003292      0.003526     -0.000475
      0.86890      1.43158      6.88236        -0.005547     -0.008074      0.002257
      1.46051     -4.95069      9.80439        -0.005551     -0.003910     -0.000495
      1.90312     -1.20153      7.45916        -0.003364     -0.004766     -0.001751
      1.77495     -0.39200      4.86289         0.004826     -0.002003     -0.000164
     -2.12444      1.08717     12.19739        -0.001305      0.003861     -0.002021
      2.05399     -1.31669     12.15344        -0.004646     -0.002556      0.000556
     -1.77259      5.89323      7.25182        -0.004660     -0.005767      0.000029
      3.36090      1.17092      3.38089        -0.002404     -0.004124     -0.005251
      3.66439      0.89579      6.61038        -0.002934     -0.001789      0.003132
      4.49900      3.40601      6.94557        -0.006573     -0.000194     -0.003811
     -4.64810     -1.81831      8.16600        -0.006757     -0.004336     -0.000866
     -1.91162     -0.23482      8.19324        -0.008775      0.003156     -0.001713
     -1.90235     -0.28835     11.34920        -0.006015      0.006334     -0.004487
     -0.69681      5.04149      6.39645        -0.005002     -0.003603     -0.002542
     -0.58858      1.93339      6.48896        -0.004758     -0.003498     -0.000982
     -0.55541      1.96656      3.31611        -0.002917     -0.001052     -0.002528
      0.70472     -1.93035      8.20416        -0.009680      0.000439      0.000171
      0.73308     -1.92600     11.41264        -0.009005      0.000658     -0.001582
      0.83846     -5.00776      8.31145        -0.007699     -0.001618     -0.001730
      2.02895      0.24408      3.39901        -0.003852     -0.006566     -0.003796
      4.89555      1.87917      6.46581        -0.007416     -0.001178     -0.000110
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87518979 eV

  ML energy  without entropy=     -320.87518979  ML energy(sigma->0) =     -320.87518979

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.22750026 E(eV): -.32087519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1747  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31177   -14.25843   -13.93828     0.63053    -0.72631    -0.70513
  in kB     -28.49944   -28.39322   -27.75569     1.25560    -1.44632    -1.40415
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.22 kB
  Total+kin.   -28.499     -28.393     -27.756       1.256      -1.446      -1.404
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08387      0.23845      6.50775        -0.003060     -0.005278      0.002085
      0.62904     -3.91014      4.82796         0.038001      0.008913      0.005910
      1.81126     -3.18908      4.81320         0.042473      0.000930      0.017951
      1.62292     -2.03877      4.84198         0.009916      0.000618      0.002521
     -1.64094      3.44175      8.75915         0.012803     -0.000377      0.005944
      2.39066     -3.46109      5.70985         0.007585      0.000709      0.006519
     -5.07281     -1.71877      9.73489        -0.006144     -0.007535     -0.000751
     -4.24555     -3.35547      7.82312         0.000035     -0.001168     -0.003224
     -3.38168     -0.84452      7.88109        -0.005145      0.000300      0.003216
     -1.80181      0.16851      9.78119        -0.000973      0.004954     -0.001945
     -1.79368      1.37181      2.46515        -0.003532      0.001607      0.000035
     -1.76333      1.14138      7.33358        -0.006463      0.000511     -0.003407
     -0.91160      1.81662      4.89608        -0.000377      0.001708     -0.000958
     -0.79847      3.50856      6.93765         0.006352     -0.001609      0.001308
     -0.77112     -1.32203      7.80154        -0.004655      0.001732      0.000107
     -0.55445     -1.02584     11.86527        -0.005084      0.000907     -0.001456
     -0.35865     -4.48566      4.77274         0.041144      0.028712     -0.004241
      0.66832     -3.50142      7.70846        -0.006922     -0.000123      0.002941
      0.81688      5.58245      6.65161        -0.005293      0.005988     -0.004676
      0.77774      1.14419      2.90937        -0.003540     -0.004580      0.000187
      0.89814     -1.82921      9.81044        -0.003302      0.003513     -0.000475
      0.86884      1.43148      6.88239        -0.005539     -0.008052      0.002248
      1.46045     -4.95074      9.80438        -0.005560     -0.003904     -0.000492
      1.90308     -1.20158      7.45914        -0.003359     -0.004753     -0.001743
      1.77501     -0.39203      4.86289         0.004816     -0.001988     -0.000164
     -2.12445      1.08721     12.19736        -0.001283      0.003856     -0.002010
      2.05394     -1.31672     12.15344        -0.004628     -0.002550      0.000546
     -1.77264      5.89316      7.25182        -0.004666     -0.005758      0.000028
      3.36088      1.17088      3.38083        -0.002394     -0.004121     -0.005271
      3.66436      0.89577      6.61042        -0.002934     -0.001780      0.003149
      4.49892      3.40601      6.94552        -0.006551     -0.000193     -0.003793
     -4.64814     -1.81834      8.16599        -0.006735     -0.004315     -0.000861
     -1.91168     -0.23480      8.19323        -0.008745      0.003154     -0.001701
     -1.90239     -0.28831     11.34917        -0.005989      0.006319     -0.004461
     -0.69684      5.04146      6.39643        -0.004997     -0.003580     -0.002533
     -0.58861      1.93337      6.48895        -0.004756     -0.003479     -0.000975
     -0.55543      1.96655      3.31609        -0.002916     -0.001043     -0.002515
      0.70465     -1.93034      8.20417        -0.009665      0.000435      0.000165
      0.73302     -1.92600     11.41263        -0.008981      0.000655     -0.001575
      0.83841     -5.00777      8.31144        -0.007681     -0.001615     -0.001739
      2.02893      0.24404      3.39898        -0.003847     -0.006546     -0.003795
      4.89551      1.87916      6.46581        -0.007409     -0.001175     -0.000099
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87531682 eV

  ML energy  without entropy=     -320.87531682  ML energy(sigma->0) =     -320.87531682

      MLFF:  cpu time      0.0108: real time      0.0123
     LOOP+:  cpu time      0.0108: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.22920123 E(eV): -.32087532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1748  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31171   -14.25797   -13.93726     0.63135    -0.72574    -0.70548
  in kB     -28.49932   -28.39230   -27.75367     1.25722    -1.44518    -1.40485
  external pressure =      -28.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.499     -28.392     -27.754       1.257      -1.445      -1.405
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08385      0.23841      6.50776        -0.003062     -0.005262      0.002084
      0.62962     -3.91000      4.82805         0.037909      0.008832      0.005874
      1.81192     -3.18907      4.81348         0.042359      0.000942      0.017895
      1.62353     -2.03873      4.84213         0.009878      0.000617      0.002508
     -1.64015      3.44172      8.75952         0.012776     -0.000372      0.005930
      2.39112     -3.46105      5.71025         0.007562      0.000721      0.006503
     -5.07288     -1.71886      9.73488        -0.006124     -0.007490     -0.000749
     -4.24555     -3.35548      7.82309         0.000039     -0.001161     -0.003207
     -3.38173     -0.84451      7.88113        -0.005129      0.000307      0.003217
     -1.80182      0.16857      9.78117        -0.000951      0.004934     -0.001934
     -1.79372      1.37183      2.46515        -0.003521      0.001608      0.000030
     -1.76340      1.14138      7.33354        -0.006448      0.000521     -0.003385
     -0.91160      1.81664      4.89607        -0.000389      0.001707     -0.000953
     -0.79840      3.50854      6.93767         0.006338     -0.001597      0.001304
     -0.77117     -1.32201      7.80154        -0.004645      0.001731      0.000095
     -0.55451     -1.02583     11.86525        -0.005072      0.000897     -0.001438
     -0.35818     -4.48533      4.77269         0.041123      0.028539     -0.004261
      0.66824     -3.50142      7.70849        -0.006904     -0.000123      0.002926
      0.81682      5.58252      6.65156        -0.005289      0.005992     -0.004658
      0.77770      1.14414      2.90937        -0.003534     -0.004562      0.000189
      0.89810     -1.82917      9.81044        -0.003312      0.003500     -0.000474
      0.86877      1.43139      6.88241        -0.005532     -0.008029      0.002239
      1.46039     -4.95078      9.80438        -0.005569     -0.003898     -0.000490
      1.90304     -1.20164      7.45912        -0.003354     -0.004740     -0.001736
      1.77506     -0.39205      4.86288         0.004806     -0.001974     -0.000165
     -2.12447      1.08726     12.19734        -0.001262      0.003850     -0.001998
      2.05389     -1.31674     12.15345        -0.004609     -0.002543      0.000535
     -1.77269      5.89310      7.25182        -0.004672     -0.005748      0.000027
      3.36085      1.17083      3.38077        -0.002385     -0.004119     -0.005290
      3.66432      0.89575      6.61045        -0.002934     -0.001771      0.003165
      4.49885      3.40601      6.94548        -0.006530     -0.000191     -0.003776
     -4.64819     -1.81837      8.16599        -0.006714     -0.004295     -0.000856
     -1.91173     -0.23478      8.19322        -0.008716      0.003151     -0.001688
     -1.90243     -0.28827     11.34914        -0.005963      0.006304     -0.004436
     -0.69687      5.04144      6.39641        -0.004992     -0.003557     -0.002523
     -0.58864      1.93334      6.48894        -0.004754     -0.003459     -0.000968
     -0.55545      1.96654      3.31607        -0.002914     -0.001033     -0.002501
      0.70459     -1.93034      8.20417        -0.009651      0.000431      0.000159
      0.73296     -1.92600     11.41262        -0.008958      0.000652     -0.001567
      0.83836     -5.00778      8.31143        -0.007662     -0.001612     -0.001748
      2.02890      0.24399      3.39896        -0.003843     -0.006526     -0.003794
      4.89546      1.87915      6.46580        -0.007402     -0.001173     -0.000088
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87544349 eV

  ML energy  without entropy=     -320.87544349  ML energy(sigma->0) =     -320.87544349

      MLFF:  cpu time      0.0105: real time      0.0139
     LOOP+:  cpu time      0.0105: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.23090169 E(eV): -.32087544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1749  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31166   -14.25750   -13.93626     0.63216    -0.72517    -0.70583
  in kB     -28.49921   -28.39137   -27.75167     1.25884    -1.44404    -1.40554
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.499     -28.391     -27.752       1.259      -1.444      -1.405
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08383      0.23838      6.50778        -0.003064     -0.005247      0.002082
      0.63020     -3.90986      4.82814         0.037815      0.008750      0.005837
      1.81257     -3.18906      4.81375         0.042246      0.000954      0.017840
      1.62414     -2.03870      4.84229         0.009841      0.000616      0.002496
     -1.63937      3.44170      8.75988         0.012748     -0.000366      0.005916
      2.39159     -3.46101      5.71065         0.007539      0.000733      0.006488
     -5.07295     -1.71895      9.73487        -0.006104     -0.007446     -0.000747
     -4.24555     -3.35550      7.82305         0.000044     -0.001153     -0.003191
     -3.38179     -0.84451      7.88116        -0.005114      0.000314      0.003217
     -1.80183      0.16862      9.78114        -0.000929      0.004914     -0.001923
     -1.79376      1.37185      2.46515        -0.003509      0.001608      0.000025
     -1.76348      1.14139      7.33350        -0.006433      0.000530     -0.003362
     -0.91161      1.81666      4.89606        -0.000400      0.001706     -0.000947
     -0.79832      3.50852      6.93768         0.006324     -0.001586      0.001301
     -0.77123     -1.32199      7.80154        -0.004634      0.001730      0.000083
     -0.55457     -1.02582     11.86523        -0.005060      0.000887     -0.001420
     -0.35770     -4.48499      4.77265         0.041104      0.028368     -0.004282
      0.66816     -3.50142      7.70853        -0.006886     -0.000123      0.002911
      0.81676      5.58259      6.65150        -0.005285      0.005995     -0.004639
      0.77766      1.14409      2.90938        -0.003528     -0.004545      0.000192
      0.89806     -1.82913      9.81043        -0.003321      0.003487     -0.000473
      0.86871      1.43130      6.88244        -0.005524     -0.008007      0.002230
      1.46033     -4.95083      9.80437        -0.005578     -0.003892     -0.000488
      1.90300     -1.20169      7.45910        -0.003349     -0.004727     -0.001729
      1.77512     -0.39207      4.86288         0.004796     -0.001961     -0.000166
     -2.12448      1.08730     12.19732        -0.001241      0.003845     -0.001986
      2.05383     -1.31677     12.15346        -0.004590     -0.002537      0.000525
     -1.77275      5.89303      7.25182        -0.004677     -0.005739      0.000027
      3.36082      1.17078      3.38071        -0.002375     -0.004116     -0.005308
      3.66429      0.89572      6.61049        -0.002934     -0.001762      0.003181
      4.49877      3.40601      6.94544        -0.006508     -0.000189     -0.003758
     -4.64823     -1.81840      8.16598        -0.006692     -0.004275     -0.000851
     -1.91179     -0.23476      8.19321        -0.008686      0.003149     -0.001675
     -1.90247     -0.28822     11.34911        -0.005937      0.006289     -0.004411
     -0.69691      5.04142      6.39639        -0.004988     -0.003534     -0.002514
     -0.58867      1.93332      6.48894        -0.004752     -0.003439     -0.000961
     -0.55547      1.96653      3.31606        -0.002912     -0.001023     -0.002488
      0.70453     -1.93034      8.20417        -0.009636      0.000427      0.000153
      0.73290     -1.92599     11.41261        -0.008935      0.000648     -0.001560
      0.83831     -5.00779      8.31142        -0.007644     -0.001609     -0.001757
      2.02887      0.24395      3.39893        -0.003838     -0.006506     -0.003792
      4.89541      1.87915      6.46580        -0.007394     -0.001170     -0.000077
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87556981 eV

  ML energy  without entropy=     -320.87556981  ML energy(sigma->0) =     -320.87556981

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.23260162 E(eV): -.32087557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1750  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31159   -14.25703   -13.93526     0.63298    -0.72459    -0.70618
  in kB     -28.49908   -28.39044   -27.74969     1.26046    -1.44290    -1.40624
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.499     -28.390     -27.750       1.261      -1.443      -1.406
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08381      0.23834      6.50779        -0.003065     -0.005231      0.002081
      0.63078     -3.90972      4.82823         0.037735      0.008676      0.005801
      1.81322     -3.18904      4.81403         0.042131      0.000964      0.017784
      1.62475     -2.03866      4.84244         0.009804      0.000615      0.002484
     -1.63858      3.44167      8.76025         0.012721     -0.000360      0.005903
      2.39206     -3.46097      5.71105         0.007516      0.000744      0.006472
     -5.07302     -1.71903      9.73486        -0.006084     -0.007401     -0.000744
     -4.24555     -3.35551      7.82301         0.000048     -0.001146     -0.003174
     -3.38185     -0.84451      7.88120        -0.005099      0.000320      0.003217
     -1.80184      0.16868      9.78112        -0.000907      0.004894     -0.001912
     -1.79380      1.37187      2.46515        -0.003497      0.001608      0.000020
     -1.76355      1.14140      7.33346        -0.006418      0.000540     -0.003340
     -0.91161      1.81668      4.89605        -0.000412      0.001704     -0.000942
     -0.79825      3.50851      6.93770         0.006310     -0.001575      0.001297
     -0.77128     -1.32197      7.80154        -0.004624      0.001730      0.000071
     -0.55462     -1.02581     11.86522        -0.005048      0.000876     -0.001402
     -0.35723     -4.48466      4.77260         0.041072      0.028191     -0.004303
      0.66808     -3.50142      7.70856        -0.006868     -0.000123      0.002896
      0.81670      5.58265      6.65145        -0.005281      0.005999     -0.004620
      0.77762      1.14404      2.90938        -0.003522     -0.004527      0.000195
      0.89802     -1.82909      9.81043        -0.003331      0.003475     -0.000473
      0.86865      1.43120      6.88247        -0.005516     -0.007985      0.002221
      1.46026     -4.95087      9.80437        -0.005586     -0.003887     -0.000485
      1.90296     -1.20175      7.45908        -0.003344     -0.004714     -0.001721
      1.77517     -0.39210      4.86288         0.004785     -0.001947     -0.000167
     -2.12450      1.08734     12.19729        -0.001220      0.003839     -0.001975
      2.05378     -1.31680     12.15346        -0.004572     -0.002530      0.000515
     -1.77280      5.89297      7.25182        -0.004683     -0.005729      0.000026
      3.36079      1.17073      3.38065        -0.002366     -0.004113     -0.005326
      3.66426      0.89570      6.61053        -0.002934     -0.001753      0.003197
      4.49870      3.40601      6.94539        -0.006487     -0.000188     -0.003740
     -4.64827     -1.81843      8.16597        -0.006671     -0.004255     -0.000846
     -1.91185     -0.23474      8.19319        -0.008656      0.003147     -0.001663
     -1.90251     -0.28818     11.34908        -0.005911      0.006274     -0.004386
     -0.69694      5.04139      6.39638        -0.004983     -0.003511     -0.002505
     -0.58870      1.93330      6.48893        -0.004750     -0.003420     -0.000954
     -0.55549      1.96653      3.31604        -0.002910     -0.001013     -0.002475
      0.70446     -1.93033      8.20417        -0.009621      0.000424      0.000147
      0.73284     -1.92599     11.41260        -0.008912      0.000645     -0.001552
      0.83826     -5.00780      8.31141        -0.007625     -0.001606     -0.001766
      2.02885      0.24391      3.39891        -0.003834     -0.006486     -0.003791
      4.89536      1.87914      6.46580        -0.007387     -0.001167     -0.000066
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87569577 eV

  ML energy  without entropy=     -320.87569577  ML energy(sigma->0) =     -320.87569577

      MLFF:  cpu time      0.0101: real time      0.0211
     LOOP+:  cpu time      0.0101: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.23430102 E(eV): -.32087570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1751  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31151   -14.25656   -13.93427     0.63379    -0.72402    -0.70653
  in kB     -28.49893   -28.38949   -27.74772     1.26208    -1.44176    -1.40694
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.499     -28.389     -27.748       1.262      -1.442      -1.407
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08379      0.23831      6.50781        -0.003067     -0.005216      0.002079
      0.63136     -3.90959      4.82833         0.037672      0.008613      0.005767
      1.81387     -3.18903      4.81431         0.042014      0.000974      0.017728
      1.62536     -2.03862      4.84260         0.009768      0.000613      0.002472
     -1.63780      3.44165      8.76061         0.012693     -0.000355      0.005889
      2.39252     -3.46093      5.71145         0.007493      0.000755      0.006457
     -5.07309     -1.71912      9.73485        -0.006065     -0.007357     -0.000742
     -4.24555     -3.35552      7.82298         0.000052     -0.001138     -0.003158
     -3.38191     -0.84450      7.88124        -0.005084      0.000327      0.003217
     -1.80186      0.16874      9.78110        -0.000886      0.004874     -0.001900
     -1.79384      1.37189      2.46515        -0.003486      0.001608      0.000015
     -1.76362      1.14140      7.33343        -0.006404      0.000549     -0.003318
     -0.91162      1.81670      4.89604        -0.000423      0.001703     -0.000937
     -0.79818      3.50849      6.93771         0.006296     -0.001563      0.001292
     -0.77134     -1.32195      7.80154        -0.004613      0.001729      0.000059
     -0.55468     -1.02580     11.86520        -0.005035      0.000866     -0.001385
     -0.35676     -4.48433      4.77255         0.041026      0.028007     -0.004324
      0.66800     -3.50142      7.70859        -0.006850     -0.000123      0.002881
      0.81664      5.58272      6.65140        -0.005276      0.006002     -0.004601
      0.77758      1.14398      2.90938        -0.003516     -0.004510      0.000199
      0.89799     -1.82905      9.81042        -0.003340      0.003462     -0.000472
      0.86858      1.43111      6.88249        -0.005508     -0.007962      0.002213
      1.46020     -4.95092      9.80436        -0.005594     -0.003881     -0.000483
      1.90293     -1.20180      7.45906        -0.003339     -0.004700     -0.001714
      1.77523     -0.39212      4.86288         0.004775     -0.001933     -0.000168
     -2.12451      1.08739     12.19727        -0.001199      0.003833     -0.001964
      2.05373     -1.31683     12.15347        -0.004553     -0.002523      0.000504
     -1.77285      5.89290      7.25182        -0.004689     -0.005719      0.000026
      3.36077      1.17069      3.38059        -0.002356     -0.004110     -0.005344
      3.66422      0.89568      6.61056        -0.002934     -0.001745      0.003213
      4.49862      3.40600      6.94535        -0.006465     -0.000186     -0.003722
     -4.64832     -1.81846      8.16597        -0.006650     -0.004234     -0.000840
     -1.91190     -0.23472      8.19318        -0.008627      0.003144     -0.001650
     -1.90255     -0.28814     11.34905        -0.005885      0.006260     -0.004360
     -0.69697      5.04137      6.39636        -0.004978     -0.003487     -0.002495
     -0.58873      1.93327      6.48892        -0.004747     -0.003400     -0.000947
     -0.55551      1.96652      3.31602        -0.002909     -0.001003     -0.002461
      0.70440     -1.93033      8.20417        -0.009607      0.000420      0.000142
      0.73278     -1.92598     11.41259        -0.008888      0.000641     -0.001545
      0.83821     -5.00781      8.31140        -0.007607     -0.001603     -0.001774
      2.02882      0.24386      3.39888        -0.003829     -0.006466     -0.003789
      4.89531      1.87913      6.46580        -0.007380     -0.001164     -0.000056
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87582137 eV

  ML energy  without entropy=     -320.87582137  ML energy(sigma->0) =     -320.87582137

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.23599988 E(eV): -.32087582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1752  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31144   -14.25608   -13.93329     0.63460    -0.72345    -0.70688
  in kB     -28.49877   -28.38854   -27.74577     1.26370    -1.44063    -1.40764
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.498     -28.388     -27.746       1.264      -1.441      -1.408
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08377      0.23827      6.50782        -0.003069     -0.005200      0.002077
      0.63194     -3.90945      4.82842         0.037617      0.008556      0.005732
      1.81452     -3.18902      4.81458         0.041896      0.000981      0.017672
      1.62597     -2.03858      4.84275         0.009731      0.000610      0.002459
     -1.63701      3.44163      8.76098         0.012665     -0.000349      0.005876
      2.39299     -3.46088      5.71185         0.007470      0.000766      0.006441
     -5.07316     -1.71921      9.73484        -0.006045     -0.007314     -0.000740
     -4.24555     -3.35554      7.82294         0.000056     -0.001131     -0.003141
     -3.38197     -0.84450      7.88127        -0.005069      0.000334      0.003217
     -1.80187      0.16880      9.78108        -0.000865      0.004854     -0.001889
     -1.79388      1.37191      2.46515        -0.003474      0.001608      0.000010
     -1.76370      1.14141      7.33339        -0.006389      0.000558     -0.003296
     -0.91162      1.81672      4.89603        -0.000434      0.001701     -0.000932
     -0.79811      3.50847      6.93773         0.006281     -0.001552      0.001288
     -0.77139     -1.32193      7.80154        -0.004603      0.001728      0.000048
     -0.55474     -1.02579     11.86518        -0.005023      0.000856     -0.001367
     -0.35629     -4.48400      4.77250         0.040974      0.027820     -0.004346
      0.66792     -3.50142      7.70863        -0.006832     -0.000123      0.002866
      0.81658      5.58279      6.65134        -0.005272      0.006005     -0.004582
      0.77754      1.14393      2.90938        -0.003510     -0.004492      0.000202
      0.89795     -1.82901      9.81042        -0.003349      0.003449     -0.000472
      0.86852      1.43102      6.88252        -0.005500     -0.007940      0.002204
      1.46013     -4.95096      9.80436        -0.005603     -0.003875     -0.000481
      1.90289     -1.20186      7.45904        -0.003334     -0.004687     -0.001706
      1.77528     -0.39214      4.86288         0.004765     -0.001919     -0.000169
     -2.12453      1.08743     12.19725        -0.001178      0.003828     -0.001952
      2.05367     -1.31686     12.15348        -0.004535     -0.002516      0.000494
     -1.77291      5.89283      7.25182        -0.004694     -0.005709      0.000025
      3.36074      1.17064      3.38053        -0.002347     -0.004108     -0.005362
      3.66419      0.89566      6.61060        -0.002934     -0.001736      0.003228
      4.49855      3.40600      6.94530        -0.006444     -0.000184     -0.003704
     -4.64836     -1.81848      8.16596        -0.006628     -0.004213     -0.000835
     -1.91196     -0.23470      8.19317        -0.008597      0.003141     -0.001638
     -1.90259     -0.28810     11.34902        -0.005859      0.006245     -0.004335
     -0.69700      5.04135      6.39635        -0.004973     -0.003464     -0.002486
     -0.58876      1.93325      6.48892        -0.004745     -0.003381     -0.000940
     -0.55553      1.96651      3.31601        -0.002907     -0.000994     -0.002448
      0.70434     -1.93033      8.20417        -0.009592      0.000416      0.000136
      0.73272     -1.92598     11.41258        -0.008865      0.000638     -0.001538
      0.83816     -5.00782      8.31139        -0.007588     -0.001600     -0.001783
      2.02880      0.24382      3.39886        -0.003825     -0.006447     -0.003786
      4.89526      1.87912      6.46580        -0.007372     -0.001160     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87594661 eV

  ML energy  without entropy=     -320.87594661  ML energy(sigma->0) =     -320.87594661

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.23769822 E(eV): -.32087595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1753  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31136   -14.25560   -13.93232     0.63541    -0.72288    -0.70723
  in kB     -28.49862   -28.38759   -27.74383     1.26531    -1.43949    -1.40833
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.498     -28.388     -27.744       1.265      -1.439      -1.408
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08375      0.23823      6.50784        -0.003070     -0.005185      0.002074
      0.63253     -3.90932      4.82851         0.037555      0.008496      0.005697
      1.81517     -3.18900      4.81485         0.041779      0.000988      0.017617
      1.62658     -2.03854      4.84291         0.009694      0.000608      0.002447
     -1.63623      3.44160      8.76134         0.012637     -0.000344      0.005862
      2.39345     -3.46084      5.71225         0.007447      0.000777      0.006425
     -5.07323     -1.71929      9.73483        -0.006026     -0.007271     -0.000738
     -4.24555     -3.35555      7.82290         0.000059     -0.001123     -0.003124
     -3.38203     -0.84450      7.88131        -0.005054      0.000341      0.003216
     -1.80188      0.16885      9.78105        -0.000844      0.004834     -0.001878
     -1.79392      1.37192      2.46515        -0.003462      0.001609      0.000006
     -1.76377      1.14141      7.33335        -0.006374      0.000567     -0.003274
     -0.91162      1.81674      4.89602        -0.000446      0.001700     -0.000926
     -0.79803      3.50845      6.93774         0.006267     -0.001540      0.001283
     -0.77144     -1.32191      7.80155        -0.004592      0.001727      0.000036
     -0.55480     -1.02578     11.86517        -0.005011      0.000846     -0.001349
     -0.35581     -4.48367      4.77245         0.040928      0.027636     -0.004368
      0.66784     -3.50143      7.70866        -0.006814     -0.000123      0.002851
      0.81652      5.58286      6.65129        -0.005267      0.006008     -0.004563
      0.77750      1.14388      2.90938        -0.003504     -0.004475      0.000205
      0.89791     -1.82897      9.81041        -0.003358      0.003436     -0.000471
      0.86846      1.43093      6.88254        -0.005492     -0.007917      0.002195
      1.46007     -4.95101      9.80435        -0.005611     -0.003868     -0.000478
      1.90285     -1.20191      7.45902        -0.003329     -0.004673     -0.001698
      1.77534     -0.39216      4.86287         0.004755     -0.001905     -0.000169
     -2.12454      1.08748     12.19722        -0.001158      0.003822     -0.001941
      2.05362     -1.31689     12.15348        -0.004517     -0.002510      0.000484
     -1.77296      5.89277      7.25182        -0.004700     -0.005699      0.000025
      3.36071      1.17059      3.38047        -0.002338     -0.004105     -0.005379
      3.66416      0.89564      6.61063        -0.002933     -0.001727      0.003243
      4.49847      3.40600      6.94526        -0.006423     -0.000183     -0.003687
     -4.64841     -1.81851      8.16596        -0.006607     -0.004192     -0.000830
     -1.91202     -0.23468      8.19316        -0.008567      0.003139     -0.001625
     -1.90263     -0.28806     11.34900        -0.005834      0.006230     -0.004310
     -0.69704      5.04132      6.39633        -0.004968     -0.003441     -0.002477
     -0.58879      1.93323      6.48891        -0.004742     -0.003361     -0.000934
     -0.55555      1.96651      3.31599        -0.002905     -0.000984     -0.002434
      0.70427     -1.93032      8.20417        -0.009577      0.000412      0.000130
      0.73266     -1.92597     11.41257        -0.008842      0.000635     -0.001531
      0.83811     -5.00783      8.31138        -0.007570     -0.001597     -0.001791
      2.02877      0.24378      3.39883        -0.003820     -0.006427     -0.003784
      4.89522      1.87912      6.46580        -0.007365     -0.001157     -0.000035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87607150 eV

  ML energy  without entropy=     -320.87607150  ML energy(sigma->0) =     -320.87607150

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.23939603 E(eV): -.32087607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1754  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31130   -14.25513   -13.93136     0.63620    -0.72231    -0.70759
  in kB     -28.49849   -28.38665   -27.74191     1.26689    -1.43835    -1.40903
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.498     -28.387     -27.742       1.267      -1.438      -1.409
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08373      0.23820      6.50785        -0.003072     -0.005170      0.002072
      0.63311     -3.90918      4.82860         0.037481      0.008430      0.005662
      1.81582     -3.18899      4.81513         0.041664      0.000995      0.017561
      1.62718     -2.03851      4.84306         0.009657      0.000607      0.002435
     -1.63544      3.44158      8.76171         0.012610     -0.000339      0.005849
      2.39391     -3.46079      5.71265         0.007425      0.000788      0.006410
     -5.07330     -1.71938      9.73483        -0.006008     -0.007230     -0.000735
     -4.24555     -3.35556      7.82286         0.000063     -0.001116     -0.003107
     -3.38209     -0.84449      7.88135        -0.005039      0.000347      0.003216
     -1.80189      0.16891      9.78103        -0.000823      0.004814     -0.001867
     -1.79396      1.37194      2.46515        -0.003451      0.001609      0.000001
     -1.76385      1.14142      7.33331        -0.006359      0.000577     -0.003252
     -0.91163      1.81676      4.89601        -0.000457      0.001699     -0.000921
     -0.79796      3.50843      6.93776         0.006253     -0.001529      0.001278
     -0.77150     -1.32189      7.80155        -0.004582      0.001726      0.000024
     -0.55486     -1.02577     11.86515        -0.004999      0.000836     -0.001332
     -0.35534     -4.48334      4.77240         0.040891      0.027460     -0.004389
      0.66776     -3.50143      7.70869        -0.006796     -0.000124      0.002836
      0.81646      5.58293      6.65123        -0.005262      0.006011     -0.004544
      0.77746      1.14383      2.90939        -0.003498     -0.004457      0.000208
      0.89787     -1.82893      9.81041        -0.003368      0.003423     -0.000471
      0.86839      1.43083      6.88257        -0.005484     -0.007895      0.002186
      1.46001     -4.95105      9.80434        -0.005618     -0.003862     -0.000476
      1.90281     -1.20197      7.45900        -0.003324     -0.004660     -0.001691
      1.77539     -0.39219      4.86287         0.004744     -0.001892     -0.000170
     -2.12456      1.08752     12.19720        -0.001138      0.003816     -0.001930
      2.05357     -1.31692     12.15349        -0.004498     -0.002503      0.000474
     -1.77302      5.89270      7.25182        -0.004705     -0.005690      0.000024
      3.36068      1.17054      3.38041        -0.002329     -0.004102     -0.005396
      3.66412      0.89562      6.61067        -0.002933     -0.001718      0.003258
      4.49840      3.40600      6.94522        -0.006401     -0.000181     -0.003669
     -4.64845     -1.81854      8.16595        -0.006586     -0.004171     -0.000825
     -1.91208     -0.23466      8.19315        -0.008538      0.003136     -0.001613
     -1.90267     -0.28802     11.34897        -0.005808      0.006215     -0.004285
     -0.69707      5.04130      6.39631        -0.004963     -0.003417     -0.002468
     -0.58883      1.93321      6.48890        -0.004740     -0.003342     -0.000927
     -0.55557      1.96650      3.31597        -0.002904     -0.000974     -0.002421
      0.70421     -1.93032      8.20417        -0.009562      0.000408      0.000124
      0.73260     -1.92597     11.41256        -0.008819      0.000631     -0.001523
      0.83806     -5.00784      8.31136        -0.007552     -0.001594     -0.001799
      2.02875      0.24374      3.39881        -0.003816     -0.006408     -0.003781
      4.89517      1.87911      6.46580        -0.007358     -0.001154     -0.000025
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87619603 eV

  ML energy  without entropy=     -320.87619603  ML energy(sigma->0) =     -320.87619603

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.24109331 E(eV): -.32087620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1755  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31124   -14.25466   -13.93040     0.63699    -0.72174    -0.70794
  in kB     -28.49837   -28.38570   -27.74001     1.26846    -1.43722    -1.40974
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.498     -28.386     -27.740       1.269      -1.437      -1.410
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08371      0.23816      6.50786        -0.003073     -0.005155      0.002070
      0.63369     -3.90905      4.82869         0.037399      0.008360      0.005626
      1.81647     -3.18897      4.81540         0.041550      0.001002      0.017506
      1.62779     -2.03847      4.84322         0.009621      0.000606      0.002423
     -1.63466      3.44156      8.76207         0.012583     -0.000334      0.005834
      2.39438     -3.46075      5.71305         0.007402      0.000798      0.006394
     -5.07337     -1.71946      9.73482        -0.005989     -0.007189     -0.000733
     -4.24555     -3.35558      7.82283         0.000066     -0.001108     -0.003090
     -3.38215     -0.84449      7.88139        -0.005023      0.000354      0.003214
     -1.80190      0.16897      9.78101        -0.000802      0.004794     -0.001856
     -1.79400      1.37196      2.46515        -0.003439      0.001609     -0.000004
     -1.76392      1.14143      7.33327        -0.006344      0.000586     -0.003230
     -0.91163      1.81678      4.89600        -0.000468      0.001697     -0.000916
     -0.79789      3.50841      6.93777         0.006238     -0.001518      0.001273
     -0.77155     -1.32187      7.80155        -0.004571      0.001725      0.000013
     -0.55492     -1.02576     11.86513        -0.004987      0.000826     -0.001314
     -0.35486     -4.48302      4.77235         0.040862      0.027288     -0.004410
      0.66768     -3.50143      7.70873        -0.006778     -0.000124      0.002821
      0.81640      5.58300      6.65118        -0.005257      0.006014     -0.004524
      0.77742      1.14377      2.90939        -0.003491     -0.004440      0.000211
      0.89783     -1.82889      9.81040        -0.003377      0.003410     -0.000470
      0.86833      1.43074      6.88259        -0.005476     -0.007872      0.002177
      1.45994     -4.95110      9.80434        -0.005626     -0.003856     -0.000474
      1.90277     -1.20202      7.45898        -0.003319     -0.004647     -0.001683
      1.77545     -0.39221      4.86287         0.004734     -0.001879     -0.000171
     -2.12457      1.08757     12.19718        -0.001118      0.003810     -0.001919
      2.05351     -1.31695     12.15349        -0.004480     -0.002496      0.000463
     -1.77307      5.89264      7.25182        -0.004710     -0.005680      0.000024
      3.36066      1.17050      3.38034        -0.002319     -0.004099     -0.005412
      3.66409      0.89560      6.61071        -0.002933     -0.001710      0.003272
      4.49832      3.40599      6.94517        -0.006380     -0.000179     -0.003651
     -4.64849     -1.81857      8.16595        -0.006564     -0.004149     -0.000821
     -1.91213     -0.23464      8.19314        -0.008508      0.003133     -0.001601
     -1.90271     -0.28798     11.34894        -0.005783      0.006200     -0.004260
     -0.69710      5.04128      6.39630        -0.004958     -0.003393     -0.002459
     -0.58886      1.93318      6.48890        -0.004737     -0.003323     -0.000920
     -0.55559      1.96649      3.31596        -0.002902     -0.000964     -0.002408
      0.70415     -1.93032      8.20417        -0.009547      0.000405      0.000118
      0.73255     -1.92597     11.41255        -0.008796      0.000628     -0.001516
      0.83801     -5.00785      8.31135        -0.007533     -0.001591     -0.001807
      2.02872      0.24369      3.39878        -0.003812     -0.006389     -0.003778
      4.89512      1.87910      6.46580        -0.007350     -0.001151     -0.000014
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87632021 eV

  ML energy  without entropy=     -320.87632021  ML energy(sigma->0) =     -320.87632021

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.24279007 E(eV): -.32087632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1756  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31118   -14.25418   -13.92945     0.63778    -0.72117    -0.70829
  in kB     -28.49826   -28.38476   -27.73812     1.27003    -1.43609    -1.41044
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.498     -28.385     -27.738       1.270      -1.436      -1.410
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08369      0.23813      6.50788        -0.003075     -0.005140      0.002067
      0.63427     -3.90892      4.82877         0.037317      0.008292      0.005590
      1.81712     -3.18896      4.81568         0.041436      0.001008      0.017451
      1.62839     -2.03843      4.84337         0.009584      0.000604      0.002411
     -1.63387      3.44154      8.76243         0.012555     -0.000329      0.005820
      2.39484     -3.46070      5.71345         0.007380      0.000809      0.006378
     -5.07344     -1.71955      9.73481        -0.005971     -0.007149     -0.000731
     -4.24555     -3.35559      7.82279         0.000069     -0.001100     -0.003072
     -3.38221     -0.84448      7.88142        -0.005008      0.000361      0.003213
     -1.80191      0.16902      9.78099        -0.000781      0.004774     -0.001846
     -1.79404      1.37198      2.46515        -0.003428      0.001609     -0.000008
     -1.76400      1.14143      7.33323        -0.006328      0.000595     -0.003208
     -0.91164      1.81680      4.89598        -0.000479      0.001696     -0.000911
     -0.79781      3.50840      6.93779         0.006224     -0.001506      0.001267
     -0.77160     -1.32185      7.80155        -0.004561      0.001724      0.000002
     -0.55498     -1.02575     11.86512        -0.004975      0.000816     -0.001297
     -0.35439     -4.48269      4.77230         0.040833      0.027116     -0.004431
      0.66760     -3.50143      7.70876        -0.006761     -0.000124      0.002806
      0.81634      5.58307      6.65113        -0.005252      0.006016     -0.004505
      0.77738      1.14372      2.90939        -0.003485     -0.004422      0.000214
      0.89779     -1.82885      9.81039        -0.003386      0.003397     -0.000469
      0.86826      1.43065      6.88262        -0.005468     -0.007850      0.002168
      1.45988     -4.95114      9.80433        -0.005633     -0.003849     -0.000471
      1.90273     -1.20207      7.45896        -0.003314     -0.004633     -0.001675
      1.77551     -0.39223      4.86287         0.004723     -0.001867     -0.000171
     -2.12458      1.08761     12.19716        -0.001098      0.003804     -0.001907
      2.05346     -1.31698     12.15350        -0.004462     -0.002490      0.000453
     -1.77312      5.89257      7.25182        -0.004715     -0.005670      0.000024
      3.36063      1.17045      3.38028        -0.002310     -0.004096     -0.005429
      3.66405      0.89558      6.61075        -0.002933     -0.001701      0.003286
      4.49824      3.40599      6.94513        -0.006359     -0.000178     -0.003634
     -4.64854     -1.81860      8.16594        -0.006543     -0.004128     -0.000816
     -1.91219     -0.23462      8.19313        -0.008479      0.003130     -0.001588
     -1.90275     -0.28794     11.34891        -0.005758      0.006185     -0.004235
     -0.69714      5.04125      6.39628        -0.004953     -0.003369     -0.002449
     -0.58889      1.93316      6.48889        -0.004734     -0.003304     -0.000914
     -0.55561      1.96649      3.31594        -0.002900     -0.000955     -0.002395
      0.70408     -1.93032      8.20418        -0.009533      0.000401      0.000113
      0.73249     -1.92596     11.41254        -0.008774      0.000624     -0.001509
      0.83796     -5.00786      8.31134        -0.007515     -0.001588     -0.001815
      2.02870      0.24365      3.39876        -0.003807     -0.006370     -0.003775
      4.89507      1.87909      6.46580        -0.007342     -0.001148     -0.000004
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87644404 eV

  ML energy  without entropy=     -320.87644404  ML energy(sigma->0) =     -320.87644404

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.24448631 E(eV): -.32087644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1757  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31112   -14.25370   -13.92851     0.63856    -0.72060    -0.70864
  in kB     -28.49813   -28.38381   -27.73624     1.27159    -1.43496    -1.41114
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.498     -28.384     -27.736       1.272      -1.435      -1.411
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08366      0.23809      6.50789        -0.003076     -0.005125      0.002065
      0.63486     -3.90878      4.82886         0.037241      0.008229      0.005554
      1.81777     -3.18894      4.81595         0.041321      0.001014      0.017396
      1.62900     -2.03839      4.84352         0.009548      0.000603      0.002399
     -1.63309      3.44152      8.76280         0.012528     -0.000324      0.005807
      2.39531     -3.46065      5.71385         0.007358      0.000819      0.006362
     -5.07351     -1.71963      9.73480        -0.005954     -0.007109     -0.000728
     -4.24555     -3.35560      7.82275         0.000072     -0.001092     -0.003055
     -3.38227     -0.84448      7.88146        -0.004992      0.000367      0.003211
     -1.80192      0.16908      9.78097        -0.000761      0.004754     -0.001835
     -1.79408      1.37200      2.46515        -0.003416      0.001609     -0.000013
     -1.76407      1.14144      7.33319        -0.006313      0.000604     -0.003186
     -0.91164      1.81682      4.89597        -0.000491      0.001694     -0.000905
     -0.79774      3.50838      6.93780         0.006209     -0.001494      0.001262
     -0.77166     -1.32183      7.80155        -0.004550      0.001723     -0.000010
     -0.55503     -1.02574     11.86510        -0.004963      0.000806     -0.001280
     -0.35391     -4.48237      4.77225         0.040797      0.026942     -0.004452
      0.66753     -3.50143      7.70879        -0.006743     -0.000124      0.002791
      0.81627      5.58314      6.65107        -0.005247      0.006018     -0.004486
      0.77734      1.14367      2.90939        -0.003479     -0.004405      0.000217
      0.89775     -1.82881      9.81039        -0.003395      0.003385     -0.000469
      0.86820      1.43056      6.88265        -0.005460     -0.007827      0.002159
      1.45981     -4.95119      9.80433        -0.005640     -0.003843     -0.000469
      1.90269     -1.20213      7.45894        -0.003308     -0.004620     -0.001667
      1.77556     -0.39225      4.86287         0.004713     -0.001854     -0.000172
     -2.12460      1.08766     12.19713        -0.001079      0.003799     -0.001896
      2.05341     -1.31701     12.15351        -0.004444     -0.002483      0.000443
     -1.77318      5.89250      7.25182        -0.004720     -0.005660      0.000024
      3.36060      1.17040      3.38022        -0.002301     -0.004092     -0.005444
      3.66402      0.89556      6.61078        -0.002932     -0.001693      0.003300
      4.49817      3.40599      6.94509        -0.006338     -0.000176     -0.003616
     -4.64858     -1.81862      8.16593        -0.006522     -0.004106     -0.000811
     -1.91225     -0.23460      8.19312        -0.008450      0.003128     -0.001576
     -1.90279     -0.28789     11.34888        -0.005732      0.006170     -0.004210
     -0.69717      5.04123      6.39626        -0.004947     -0.003344     -0.002440
     -0.58892      1.93314      6.48889        -0.004731     -0.003284     -0.000907
     -0.55562      1.96648      3.31592        -0.002898     -0.000945     -0.002381
      0.70402     -1.93031      8.20418        -0.009518      0.000397      0.000107
      0.73243     -1.92596     11.41253        -0.008751      0.000621     -0.001501
      0.83791     -5.00787      8.31133        -0.007497     -0.001585     -0.001823
      2.02867      0.24361      3.39873        -0.003803     -0.006350     -0.003771
      4.89502      1.87909      6.46580        -0.007335     -0.001145      0.000006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87656752 eV

  ML energy  without entropy=     -320.87656752  ML energy(sigma->0) =     -320.87656752

      MLFF:  cpu time      0.0133: real time      0.0197
     LOOP+:  cpu time      0.0133: real time      0.0197

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.24618202 E(eV): -.32087657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1758  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31105   -14.25323   -13.92758     0.63934    -0.72003    -0.70900
  in kB     -28.49800   -28.38286   -27.73439     1.27314    -1.43383    -1.41185
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.498     -28.383     -27.734       1.273      -1.434      -1.412
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08364      0.23805      6.50791        -0.003077     -0.005110      0.002062
      0.63544     -3.90865      4.82895         0.037173      0.008171      0.005519
      1.81842     -3.18893      4.81622         0.041206      0.001019      0.017340
      1.62960     -2.03835      4.84367         0.009512      0.000600      0.002388
     -1.63230      3.44149      8.76316         0.012500     -0.000319      0.005793
      2.39577     -3.46060      5.71425         0.007335      0.000828      0.006347
     -5.07358     -1.71972      9.73479        -0.005936     -0.007070     -0.000726
     -4.24555     -3.35562      7.82272         0.000075     -0.001084     -0.003037
     -3.38233     -0.84448      7.88150        -0.004976      0.000374      0.003210
     -1.80193      0.16914      9.78094        -0.000741      0.004735     -0.001824
     -1.79412      1.37202      2.46515        -0.003405      0.001609     -0.000017
     -1.76414      1.14145      7.33316        -0.006298      0.000613     -0.003164
     -0.91165      1.81684      4.89596        -0.000502      0.001693     -0.000900
     -0.79767      3.50836      6.93782         0.006195     -0.001483      0.001256
     -0.77171     -1.32181      7.80155        -0.004540      0.001722     -0.000021
     -0.55509     -1.02573     11.86508        -0.004951      0.000796     -0.001263
     -0.35343     -4.48205      4.77220         0.040756      0.026765     -0.004473
      0.66745     -3.50143      7.70883        -0.006725     -0.000124      0.002776
      0.81621      5.58321      6.65102        -0.005242      0.006020     -0.004466
      0.77730      1.14362      2.90940        -0.003473     -0.004387      0.000221
      0.89771     -1.82877      9.81038        -0.003404      0.003372     -0.000468
      0.86814      1.43047      6.88267        -0.005452     -0.007804      0.002150
      1.45975     -4.95123      9.80432        -0.005647     -0.003836     -0.000467
      1.90265     -1.20218      7.45892        -0.003303     -0.004606     -0.001659
      1.77562     -0.39228      4.86286         0.004702     -0.001842     -0.000172
     -2.12461      1.08770     12.19711        -0.001059      0.003793     -0.001885
      2.05336     -1.31704     12.15351        -0.004426     -0.002476      0.000433
     -1.77323      5.89244      7.25182        -0.004725     -0.005650      0.000024
      3.36057      1.17035      3.38016        -0.002292     -0.004089     -0.005460
      3.66399      0.89554      6.61082        -0.002932     -0.001684      0.003314
      4.49810      3.40599      6.94505        -0.006317     -0.000174     -0.003598
     -4.64863     -1.81865      8.16593        -0.006501     -0.004083     -0.000806
     -1.91230     -0.23458      8.19311        -0.008420      0.003125     -0.001564
     -1.90282     -0.28785     11.34885        -0.005707      0.006155     -0.004185
     -0.69720      5.04121      6.39625        -0.004942     -0.003320     -0.002431
     -0.58895      1.93312      6.48888        -0.004728     -0.003265     -0.000901
     -0.55564      1.96647      3.31591        -0.002897     -0.000935     -0.002368
      0.70396     -1.93031      8.20418        -0.009503      0.000393      0.000101
      0.73237     -1.92595     11.41252        -0.008728      0.000618     -0.001494
      0.83786     -5.00788      8.31132        -0.007479     -0.001582     -0.001831
      2.02865      0.24356      3.39871        -0.003799     -0.006331     -0.003768
      4.89497      1.87908      6.46580        -0.007327     -0.001142      0.000015
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87669064 eV

  ML energy  without entropy=     -320.87669064  ML energy(sigma->0) =     -320.87669064

      MLFF:  cpu time      0.0178: real time      0.0186
     LOOP+:  cpu time      0.0178: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.24787721 E(eV): -.32087669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1759  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31098   -14.25275   -13.92666     0.64012    -0.71947    -0.70935
  in kB     -28.49787   -28.38191   -27.73255     1.27469    -1.43270    -1.41255
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.498     -28.382     -27.733       1.275      -1.433      -1.412
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08362      0.23802      6.50792        -0.003079     -0.005095      0.002059
      0.63602     -3.90852      4.82904         0.037108      0.008115      0.005484
      1.81907     -3.18891      4.81650         0.041092      0.001023      0.017285
      1.63020     -2.03832      4.84382         0.009476      0.000597      0.002376
     -1.63151      3.44147      8.76353         0.012473     -0.000315      0.005780
      2.39623     -3.46056      5.71465         0.007313      0.000838      0.006331
     -5.07366     -1.71980      9.73478        -0.005919     -0.007032     -0.000724
     -4.24555     -3.35563      7.82268         0.000077     -0.001076     -0.003019
     -3.38238     -0.84447      7.88154        -0.004961      0.000381      0.003207
     -1.80194      0.16919      9.78092        -0.000721      0.004715     -0.001813
     -1.79416      1.37204      2.46515        -0.003393      0.001609     -0.000022
     -1.76422      1.14145      7.33312        -0.006283      0.000622     -0.003143
     -0.91165      1.81686      4.89595        -0.000513      0.001691     -0.000895
     -0.79759      3.50834      6.93783         0.006180     -0.001471      0.001250
     -0.77176     -1.32179      7.80155        -0.004529      0.001720     -0.000032
     -0.55515     -1.02572     11.86507        -0.004939      0.000786     -0.001245
     -0.35295     -4.48173      4.77215         0.040713      0.026588     -0.004494
      0.66737     -3.50143      7.70886        -0.006708     -0.000124      0.002761
      0.81615      5.58328      6.65097        -0.005236      0.006022     -0.004446
      0.77726      1.14356      2.90940        -0.003467     -0.004370      0.000224
      0.89768     -1.82873      9.81038        -0.003412      0.003359     -0.000468
      0.86807      1.43037      6.88270        -0.005443     -0.007782      0.002141
      1.45968     -4.95128      9.80432        -0.005654     -0.003829     -0.000465
      1.90262     -1.20224      7.45890        -0.003298     -0.004592     -0.001651
      1.77567     -0.39230      4.86286         0.004692     -0.001830     -0.000172
     -2.12463      1.08774     12.19709        -0.001040      0.003787     -0.001874
      2.05330     -1.31707     12.15352        -0.004409     -0.002469      0.000423
     -1.77329      5.89237      7.25182        -0.004730     -0.005640      0.000024
      3.36055      1.17031      3.38009        -0.002284     -0.004086     -0.005475
      3.66395      0.89552      6.61086        -0.002931     -0.001676      0.003328
      4.49802      3.40599      6.94500        -0.006296     -0.000173     -0.003581
     -4.64867     -1.81868      8.16592        -0.006479     -0.004061     -0.000801
     -1.91236     -0.23456      8.19310        -0.008391      0.003122     -0.001552
     -1.90286     -0.28781     11.34882        -0.005682      0.006140     -0.004161
     -0.69723      5.04118      6.39623        -0.004937     -0.003295     -0.002422
     -0.58898      1.93309      6.48887        -0.004725     -0.003246     -0.000895
     -0.55566      1.96647      3.31589        -0.002895     -0.000926     -0.002355
      0.70389     -1.93031      8.20418        -0.009488      0.000389      0.000096
      0.73231     -1.92595     11.41251        -0.008705      0.000614     -0.001487
      0.83781     -5.00789      8.31130        -0.007461     -0.001579     -0.001838
      2.02862      0.24352      3.39868        -0.003795     -0.006312     -0.003764
      4.89492      1.87907      6.46580        -0.007319     -0.001138      0.000025
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87681342 eV

  ML energy  without entropy=     -320.87681342  ML energy(sigma->0) =     -320.87681342

      MLFF:  cpu time      0.0147: real time      0.0152
     LOOP+:  cpu time      0.0147: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.24957188 E(eV): -.32087681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1760  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31092   -14.25227   -13.92574     0.64089    -0.71890    -0.70971
  in kB     -28.49774   -28.38095   -27.73072     1.27623    -1.43157    -1.41326
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.497     -28.381     -27.731       1.276      -1.432      -1.413
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08360      0.23798      6.50794        -0.003080     -0.005081      0.002057
      0.63661     -3.90839      4.82913         0.037038      0.008057      0.005449
      1.81971     -3.18889      4.81677         0.040978      0.001028      0.017230
      1.63080     -2.03828      4.84398         0.009440      0.000594      0.002364
     -1.63073      3.44145      8.76389         0.012445     -0.000310      0.005766
      2.39669     -3.46051      5.71505         0.007290      0.000847      0.006315
     -5.07373     -1.71989      9.73477        -0.005903     -0.006995     -0.000721
     -4.24555     -3.35564      7.82265         0.000080     -0.001068     -0.003001
     -3.38244     -0.84447      7.88157        -0.004945      0.000387      0.003205
     -1.80195      0.16925      9.78090        -0.000701      0.004695     -0.001802
     -1.79421      1.37206      2.46515        -0.003382      0.001609     -0.000026
     -1.76429      1.14146      7.33308        -0.006267      0.000631     -0.003121
     -0.91166      1.81688      4.89594        -0.000524      0.001689     -0.000890
     -0.79752      3.50832      6.93785         0.006165     -0.001460      0.001243
     -0.77182     -1.32177      7.80155        -0.004519      0.001719     -0.000043
     -0.55521     -1.02571     11.86505        -0.004927      0.000777     -0.001228
     -0.35247     -4.48141      4.77210         0.040672      0.026413     -0.004516
      0.66729     -3.50144      7.70889        -0.006690     -0.000124      0.002747
      0.81609      5.58335      6.65092        -0.005231      0.006024     -0.004427
      0.77721      1.14351      2.90940        -0.003460     -0.004352      0.000227
      0.89764     -1.82869      9.81037        -0.003421      0.003346     -0.000467
      0.86801      1.43028      6.88272        -0.005435     -0.007759      0.002132
      1.45961     -4.95132      9.80431        -0.005660     -0.003822     -0.000462
      1.90258     -1.20229      7.45888        -0.003293     -0.004579     -0.001643
      1.77573     -0.39232      4.86286         0.004681     -0.001818     -0.000173
     -2.12464      1.08779     12.19706        -0.001021      0.003781     -0.001863
      2.05325     -1.31710     12.15352        -0.004391     -0.002462      0.000413
     -1.77334      5.89230      7.25182        -0.004735     -0.005630      0.000024
      3.36052      1.17026      3.38003        -0.002275     -0.004083     -0.005490
      3.66392      0.89550      6.61090        -0.002931     -0.001667      0.003341
      4.49795      3.40598      6.94496        -0.006275     -0.000171     -0.003563
     -4.64871     -1.81871      8.16592        -0.006458     -0.004039     -0.000797
     -1.91242     -0.23453      8.19309        -0.008361      0.003119     -0.001540
     -1.90290     -0.28777     11.34879        -0.005657      0.006125     -0.004136
     -0.69727      5.04116      6.39621        -0.004931     -0.003271     -0.002413
     -0.58902      1.93307      6.48887        -0.004722     -0.003227     -0.000888
     -0.55568      1.96646      3.31588        -0.002894     -0.000916     -0.002341
      0.70383     -1.93031      8.20418        -0.009472      0.000385      0.000090
      0.73225     -1.92594     11.41250        -0.008683      0.000611     -0.001480
      0.83776     -5.00791      8.31129        -0.007444     -0.001576     -0.001845
      2.02860      0.24348      3.39866        -0.003790     -0.006293     -0.003760
      4.89487      1.87906      6.46580        -0.007312     -0.001135      0.000035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87693585 eV

  ML energy  without entropy=     -320.87693585  ML energy(sigma->0) =     -320.87693585

      MLFF:  cpu time      0.0142: real time      0.0203
     LOOP+:  cpu time      0.0142: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.25126603 E(eV): -.32087694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1761  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31085   -14.25179   -13.92483     0.64166    -0.71833    -0.71006
  in kB     -28.49761   -28.38000   -27.72891     1.27776    -1.43044    -1.41396
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.497     -28.380     -27.729       1.278      -1.430      -1.414
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08358      0.23795      6.50795        -0.003081     -0.005066      0.002054
      0.63719     -3.90826      4.82921         0.036963      0.007997      0.005414
      1.82036     -3.18888      4.81704         0.040865      0.001034      0.017175
      1.63140     -2.03824      4.84413         0.009404      0.000592      0.002352
     -1.62994      3.44143      8.76426         0.012418     -0.000306      0.005752
      2.39716     -3.46045      5.71545         0.007268      0.000856      0.006299
     -5.07380     -1.71997      9.73477        -0.005886     -0.006958     -0.000719
     -4.24554     -3.35565      7.82261         0.000082     -0.001061     -0.002983
     -3.38250     -0.84446      7.88161        -0.004930      0.000394      0.003203
     -1.80196      0.16930      9.78088        -0.000681      0.004675     -0.001791
     -1.79425      1.37207      2.46515        -0.003371      0.001609     -0.000031
     -1.76437      1.14147      7.33304        -0.006252      0.000640     -0.003099
     -0.91167      1.81690      4.89593        -0.000535      0.001688     -0.000885
     -0.79745      3.50831      6.93786         0.006151     -0.001448      0.001237
     -0.77187     -1.32175      7.80155        -0.004508      0.001718     -0.000054
     -0.55527     -1.02570     11.86504        -0.004915      0.000767     -0.001211
     -0.35200     -4.48109      4.77204         0.040635      0.026241     -0.004537
      0.66721     -3.50144      7.70893        -0.006672     -0.000125      0.002732
      0.81603      5.58342      6.65086        -0.005225      0.006025     -0.004407
      0.77717      1.14346      2.90940        -0.003454     -0.004335      0.000231
      0.89760     -1.82865      9.81037        -0.003430      0.003333     -0.000466
      0.86794      1.43019      6.88275        -0.005426     -0.007736      0.002123
      1.45955     -4.95137      9.80430        -0.005667     -0.003815     -0.000460
      1.90254     -1.20235      7.45886        -0.003287     -0.004565     -0.001635
      1.77578     -0.39234      4.86286         0.004670     -0.001806     -0.000173
     -2.12465      1.08783     12.19704        -0.001002      0.003775     -0.001852
      2.05320     -1.31713     12.15353        -0.004373     -0.002455      0.000403
     -1.77340      5.89224      7.25182        -0.004740     -0.005619      0.000024
      3.36049      1.17021      3.37997        -0.002266     -0.004080     -0.005504
      3.66388      0.89548      6.61094        -0.002930     -0.001659      0.003354
      4.49787      3.40598      6.94492        -0.006254     -0.000170     -0.003546
     -4.64876     -1.81873      8.16591        -0.006437     -0.004016     -0.000792
     -1.91247     -0.23451      8.19308        -0.008332      0.003116     -0.001529
     -1.90294     -0.28773     11.34877        -0.005632      0.006110     -0.004111
     -0.69730      5.04114      6.39620        -0.004925     -0.003246     -0.002404
     -0.58905      1.93305      6.48886        -0.004719     -0.003208     -0.000882
     -0.55570      1.96646      3.31586        -0.002892     -0.000907     -0.002328
      0.70376     -1.93030      8.20418        -0.009457      0.000381      0.000085
      0.73219     -1.92594     11.41249        -0.008660      0.000607     -0.001473
      0.83771     -5.00792      8.31128        -0.007426     -0.001572     -0.001853
      2.02857      0.24344      3.39863        -0.003786     -0.006274     -0.003755
      4.89482      1.87905      6.46580        -0.007304     -0.001132      0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87705793 eV

  ML energy  without entropy=     -320.87705793  ML energy(sigma->0) =     -320.87705793

      MLFF:  cpu time      0.0178: real time      0.0189
     LOOP+:  cpu time      0.0178: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.25295967 E(eV): -.32087706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1762  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31079   -14.25131   -13.92393     0.64242    -0.71777    -0.71042
  in kB     -28.49749   -28.37905   -27.72712     1.27928    -1.42931    -1.41467
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.497     -28.379     -27.727       1.279      -1.429      -1.415
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08356      0.23791      6.50796        -0.003082     -0.005051      0.002051
      0.63777     -3.90813      4.82930         0.036885      0.007935      0.005378
      1.82101     -3.18886      4.81732         0.040753      0.001039      0.017120
      1.63200     -2.03820      4.84428         0.009369      0.000589      0.002341
     -1.62916      3.44141      8.76462         0.012390     -0.000301      0.005738
      2.39762     -3.46040      5.71585         0.007246      0.000865      0.006283
     -5.07387     -1.72006      9.73476        -0.005870     -0.006922     -0.000717
     -4.24554     -3.35567      7.82257         0.000084     -0.001053     -0.002965
     -3.38256     -0.84446      7.88165        -0.004914      0.000400      0.003200
     -1.80197      0.16936      9.78086        -0.000661      0.004656     -0.001781
     -1.79429      1.37209      2.46515        -0.003359      0.001609     -0.000035
     -1.76444      1.14147      7.33300        -0.006236      0.000649     -0.003078
     -0.91167      1.81692      4.89592        -0.000546      0.001686     -0.000880
     -0.79737      3.50829      6.93788         0.006136     -0.001436      0.001231
     -0.77192     -1.32173      7.80155        -0.004498      0.001717     -0.000065
     -0.55533     -1.02569     11.86502        -0.004903      0.000758     -0.001195
     -0.35152     -4.48077      4.77199         0.040601      0.026072     -0.004557
      0.66713     -3.50144      7.70896        -0.006655     -0.000125      0.002717
      0.81597      5.58349      6.65081        -0.005220      0.006027     -0.004387
      0.77713      1.14341      2.90941        -0.003448     -0.004317      0.000234
      0.89756     -1.82861      9.81036        -0.003438      0.003320     -0.000466
      0.86788      1.43010      6.88277        -0.005418     -0.007714      0.002114
      1.45948     -4.95141      9.80430        -0.005673     -0.003808     -0.000458
      1.90250     -1.20240      7.45884        -0.003282     -0.004552     -0.001627
      1.77584     -0.39236      4.86286         0.004659     -0.001795     -0.000173
     -2.12466      1.08788     12.19702        -0.000984      0.003769     -0.001842
      2.05315     -1.31715     12.15353        -0.004355     -0.002448      0.000393
     -1.77346      5.89217      7.25182        -0.004744     -0.005609      0.000024
      3.36047      1.17016      3.37990        -0.002257     -0.004077     -0.005518
      3.66385      0.89546      6.61097        -0.002930     -0.001650      0.003367
      4.49780      3.40598      6.94487        -0.006233     -0.000168     -0.003528
     -4.64880     -1.81876      8.16591        -0.006416     -0.003993     -0.000787
     -1.91253     -0.23449      8.19306        -0.008303      0.003113     -0.001517
     -1.90298     -0.28769     11.34874        -0.005608      0.006095     -0.004086
     -0.69733      5.04112      6.39618        -0.004920     -0.003221     -0.002396
     -0.58908      1.93303      6.48885        -0.004716     -0.003188     -0.000876
     -0.55572      1.96645      3.31584        -0.002890     -0.000897     -0.002315
      0.70370     -1.93030      8.20418        -0.009442      0.000377      0.000079
      0.73213     -1.92594     11.41248        -0.008638      0.000604     -0.001465
      0.83766     -5.00793      8.31127        -0.007408     -0.001569     -0.001860
      2.02855      0.24339      3.39861        -0.003782     -0.006256     -0.003751
      4.89478      1.87905      6.46580        -0.007296     -0.001129      0.000054
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87717967 eV

  ML energy  without entropy=     -320.87717967  ML energy(sigma->0) =     -320.87717967

      MLFF:  cpu time      0.0126: real time      0.0148
     LOOP+:  cpu time      0.0126: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.25465279 E(eV): -.32087718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1763  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31073   -14.25083   -13.92304     0.64318    -0.71720    -0.71077
  in kB     -28.49737   -28.37809   -27.72534     1.28079    -1.42819    -1.41538
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.497     -28.378     -27.725       1.281      -1.428      -1.415
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08354      0.23788      6.50798        -0.003083     -0.005037      0.002048
      0.63836     -3.90800      4.82939         0.036808      0.007875      0.005343
      1.82166     -3.18885      4.81759         0.040642      0.001045      0.017065
      1.63260     -2.03817      4.84443         0.009334      0.000587      0.002329
     -1.62837      3.44139      8.76499         0.012363     -0.000297      0.005724
      2.39808     -3.46035      5.71625         0.007224      0.000874      0.006268
     -5.07394     -1.72014      9.73475        -0.005854     -0.006886     -0.000715
     -4.24554     -3.35568      7.82254         0.000087     -0.001045     -0.002947
     -3.38262     -0.84446      7.88169        -0.004899      0.000407      0.003197
     -1.80197      0.16942      9.78084        -0.000642      0.004636     -0.001770
     -1.79433      1.37211      2.46515        -0.003348      0.001609     -0.000040
     -1.76452      1.14148      7.33297        -0.006220      0.000658     -0.003056
     -0.91168      1.81694      4.89591        -0.000557      0.001684     -0.000875
     -0.79730      3.50827      6.93789         0.006121     -0.001425      0.001224
     -0.77198     -1.32171      7.80155        -0.004487      0.001716     -0.000076
     -0.55538     -1.02568     11.86501        -0.004891      0.000748     -0.001178
     -0.35103     -4.48046      4.77194         0.040565      0.025903     -0.004578
      0.66705     -3.50144      7.70899        -0.006637     -0.000125      0.002702
      0.81590      5.58356      6.65076        -0.005214      0.006028     -0.004367
      0.77709      1.14336      2.90941        -0.003441     -0.004300      0.000238
      0.89752     -1.82857      9.81036        -0.003447      0.003307     -0.000465
      0.86781      1.43000      6.88280        -0.005409     -0.007691      0.002105
      1.45941     -4.95146      9.80429        -0.005679     -0.003801     -0.000456
      1.90246     -1.20246      7.45883        -0.003277     -0.004538     -0.001619
      1.77589     -0.39239      4.86285         0.004648     -0.001784     -0.000173
     -2.12468      1.08792     12.19700        -0.000965      0.003763     -0.001831
      2.05309     -1.31718     12.15354        -0.004338     -0.002441      0.000383
     -1.77351      5.89210      7.25182        -0.004748     -0.005599      0.000024
      3.36044      1.17011      3.37984        -0.002249     -0.004073     -0.005532
      3.66381      0.89544      6.61101        -0.002929     -0.001642      0.003379
      4.49772      3.40598      6.94483        -0.006212     -0.000167     -0.003511
     -4.64884     -1.81879      8.16590        -0.006395     -0.003970     -0.000783
     -1.91259     -0.23447      8.19305        -0.008273      0.003111     -0.001505
     -1.90302     -0.28765     11.34871        -0.005583      0.006079     -0.004062
     -0.69737      5.04109      6.39616        -0.004914     -0.003197     -0.002387
     -0.58911      1.93301      6.48885        -0.004712     -0.003169     -0.000870
     -0.55574      1.96644      3.31583        -0.002889     -0.000887     -0.002302
      0.70364     -1.93030      8.20418        -0.009427      0.000374      0.000074
      0.73208     -1.92593     11.41247        -0.008615      0.000600     -0.001458
      0.83761     -5.00794      8.31126        -0.007390     -0.001566     -0.001867
      2.02852      0.24335      3.39858        -0.003778     -0.006237     -0.003746
      4.89473      1.87904      6.46580        -0.007288     -0.001125      0.000064
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87730107 eV

  ML energy  without entropy=     -320.87730107  ML energy(sigma->0) =     -320.87730107

      MLFF:  cpu time      0.0151: real time      0.0153
     LOOP+:  cpu time      0.0150: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.25634539 E(eV): -.32087730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1764  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31067   -14.25035   -13.92215     0.64394    -0.71664    -0.71113
  in kB     -28.49725   -28.37714   -27.72358     1.28230    -1.42706    -1.41609
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.497     -28.377     -27.724       1.282      -1.427      -1.416
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08351      0.23784      6.50799        -0.003084     -0.005022      0.002045
      0.63894     -3.90788      4.82947         0.036734      0.007816      0.005308
      1.82231     -3.18883      4.81786         0.040530      0.001050      0.017010
      1.63320     -2.03813      4.84458         0.009299      0.000585      0.002318
     -1.62758      3.44137      8.76535         0.012336     -0.000293      0.005710
      2.39854     -3.46030      5.71665         0.007202      0.000882      0.006252
     -5.07401     -1.72022      9.73474        -0.005838     -0.006851     -0.000713
     -4.24554     -3.35569      7.82250         0.000089     -0.001037     -0.002929
     -3.38268     -0.84445      7.88172        -0.004883      0.000413      0.003194
     -1.80198      0.16947      9.78081        -0.000622      0.004616     -0.001759
     -1.79437      1.37213      2.46515        -0.003337      0.001609     -0.000044
     -1.76459      1.14149      7.33293        -0.006205      0.000667     -0.003035
     -0.91168      1.81696      4.89590        -0.000568      0.001682     -0.000870
     -0.79723      3.50825      6.93791         0.006106     -0.001414      0.001217
     -0.77203     -1.32169      7.80155        -0.004477      0.001714     -0.000086
     -0.55544     -1.02567     11.86499        -0.004879      0.000739     -0.001161
     -0.35055     -4.48014      4.77189         0.040526      0.025733     -0.004599
      0.66697     -3.50144      7.70902        -0.006620     -0.000125      0.002687
      0.81584      5.58363      6.65070        -0.005208      0.006029     -0.004348
      0.77705      1.14331      2.90941        -0.003435     -0.004283      0.000241
      0.89748     -1.82853      9.81035        -0.003455      0.003294     -0.000464
      0.86775      1.42991      6.88282        -0.005400     -0.007668      0.002096
      1.45935     -4.95150      9.80429        -0.005684     -0.003794     -0.000454
      1.90242     -1.20251      7.45881        -0.003271     -0.004524     -0.001611
      1.77595     -0.39241      4.86285         0.004637     -0.001773     -0.000173
     -2.12469      1.08797     12.19698        -0.000947      0.003757     -0.001820
      2.05304     -1.31721     12.15354        -0.004320     -0.002434      0.000373
     -1.77357      5.89204      7.25182        -0.004753     -0.005589      0.000025
      3.36041      1.17006      3.37977        -0.002240     -0.004070     -0.005545
      3.66378      0.89542      6.61105        -0.002929     -0.001634      0.003392
      4.49765      3.40598      6.94479        -0.006192     -0.000165     -0.003493
     -4.64889     -1.81882      8.16590        -0.006374     -0.003948     -0.000778
     -1.91264     -0.23445      8.19304        -0.008244      0.003108     -0.001493
     -1.90305     -0.28760     11.34868        -0.005558      0.006064     -0.004037
     -0.69740      5.04107      6.39615        -0.004909     -0.003172     -0.002378
     -0.58914      1.93298      6.48884        -0.004709     -0.003150     -0.000864
     -0.55576      1.96644      3.31581        -0.002887     -0.000877     -0.002288
      0.70357     -1.93030      8.20418        -0.009411      0.000370      0.000068
      0.73202     -1.92593     11.41246        -0.008592      0.000597     -0.001451
      0.83756     -5.00795      8.31124        -0.007373     -0.001563     -0.001874
      2.02849      0.24331      3.39856        -0.003774     -0.006218     -0.003741
      4.89468      1.87903      6.46580        -0.007279     -0.001122      0.000073
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87742212 eV

  ML energy  without entropy=     -320.87742212  ML energy(sigma->0) =     -320.87742212

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.25803748 E(eV): -.32087742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1765  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31061   -14.24987   -13.92128     0.64469    -0.71607    -0.71148
  in kB     -28.49712   -28.37617   -27.72183     1.28380    -1.42594    -1.41680
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.497     -28.376     -27.722       1.284      -1.426      -1.417
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08349      0.23780      6.50801        -0.003085     -0.005008      0.002041
      0.63953     -3.90775      4.82956         0.036663      0.007760      0.005273
      1.82295     -3.18881      4.81813         0.040419      0.001054      0.016955
      1.63379     -2.03809      4.84473         0.009265      0.000583      0.002306
     -1.62680      3.44135      8.76572         0.012308     -0.000289      0.005696
      2.39900     -3.46024      5.71705         0.007180      0.000890      0.006236
     -5.07408     -1.72030      9.73473        -0.005823     -0.006816     -0.000710
     -4.24554     -3.35571      7.82247         0.000091     -0.001029     -0.002911
     -3.38274     -0.84445      7.88176        -0.004868      0.000420      0.003190
     -1.80199      0.16953      9.78079        -0.000603      0.004597     -0.001749
     -1.79441      1.37215      2.46515        -0.003326      0.001609     -0.000048
     -1.76466      1.14150      7.33289        -0.006189      0.000676     -0.003013
     -0.91169      1.81698      4.89589        -0.000579      0.001680     -0.000865
     -0.79716      3.50824      6.93792         0.006091     -0.001402      0.001211
     -0.77208     -1.32167      7.80155        -0.004466      0.001713     -0.000097
     -0.55550     -1.02566     11.86498        -0.004867      0.000730     -0.001144
     -0.35007     -4.47983      4.77183         0.040485      0.025563     -0.004620
      0.66689     -3.50144      7.70906        -0.006602     -0.000125      0.002673
      0.81578      5.58371      6.65065        -0.005203      0.006030     -0.004328
      0.77701      1.14325      2.90941        -0.003429     -0.004265      0.000245
      0.89743     -1.82849      9.81034        -0.003464      0.003281     -0.000464
      0.86769      1.42982      6.88285        -0.005392     -0.007645      0.002087
      1.45928     -4.95155      9.80428        -0.005690     -0.003787     -0.000451
      1.90238     -1.20256      7.45879        -0.003266     -0.004511     -0.001602
      1.77600     -0.39243      4.86285         0.004626     -0.001762     -0.000174
     -2.12470      1.08801     12.19695        -0.000929      0.003751     -0.001809
      2.05299     -1.31724     12.15355        -0.004303     -0.002427      0.000364
     -1.77362      5.89197      7.25182        -0.004757     -0.005578      0.000025
      3.36039      1.17002      3.37971        -0.002231     -0.004066     -0.005558
      3.66374      0.89540      6.61109        -0.002928     -0.001625      0.003404
      4.49757      3.40597      6.94475        -0.006171     -0.000164     -0.003476
     -4.64893     -1.81884      8.16589        -0.006354     -0.003925     -0.000773
     -1.91270     -0.23443      8.19303        -0.008214      0.003105     -0.001482
     -1.90309     -0.28756     11.34865        -0.005534      0.006049     -0.004013
     -0.69743      5.04105      6.39613        -0.004903     -0.003148     -0.002369
     -0.58917      1.93296      6.48884        -0.004705     -0.003130     -0.000859
     -0.55578      1.96643      3.31580        -0.002886     -0.000868     -0.002275
      0.70351     -1.93029      8.20418        -0.009396      0.000366      0.000063
      0.73196     -1.92592     11.41245        -0.008570      0.000594     -0.001444
      0.83751     -5.00796      8.31123        -0.007355     -0.001560     -0.001880
      2.02847      0.24327      3.39853        -0.003770     -0.006199     -0.003736
      4.89463      1.87902      6.46580        -0.007271     -0.001119      0.000082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87754283 eV

  ML energy  without entropy=     -320.87754283  ML energy(sigma->0) =     -320.87754283

      MLFF:  cpu time      0.0101: real time      0.0153
     LOOP+:  cpu time      0.0101: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.25972906 E(eV): -.32087754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1766  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31054   -14.24939   -13.92041     0.64544    -0.71551    -0.71184
  in kB     -28.49699   -28.37521   -27.72010     1.28529    -1.42481    -1.41751
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.497     -28.375     -27.720       1.285      -1.425      -1.417
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08347      0.23777      6.50802        -0.003086     -0.004993      0.002038
      0.64011     -3.90762      4.82965         0.036593      0.007704      0.005238
      1.82360     -3.18880      4.81841         0.040308      0.001059      0.016900
      1.63439     -2.03805      4.84488         0.009231      0.000580      0.002295
     -1.62601      3.44133      8.76608         0.012281     -0.000285      0.005683
      2.39946     -3.46019      5.71745         0.007158      0.000898      0.006220
     -5.07415     -1.72039      9.73472        -0.005807     -0.006782     -0.000708
     -4.24554     -3.35572      7.82243         0.000093     -0.001021     -0.002893
     -3.38279     -0.84444      7.88180        -0.004853      0.000426      0.003187
     -1.80200      0.16958      9.78077        -0.000585      0.004577     -0.001738
     -1.79445      1.37217      2.46515        -0.003315      0.001609     -0.000053
     -1.76474      1.14150      7.33286        -0.006173      0.000685     -0.002992
     -0.91170      1.81700      4.89588        -0.000590      0.001677     -0.000860
     -0.79708      3.50822      6.93794         0.006076     -0.001391      0.001204
     -0.77214     -1.32165      7.80155        -0.004456      0.001712     -0.000108
     -0.55556     -1.02565     11.86497        -0.004854      0.000720     -0.001128
     -0.34959     -4.47952      4.77178         0.040443      0.025393     -0.004642
      0.66681     -3.50144      7.70909        -0.006585     -0.000125      0.002658
      0.81572      5.58378      6.65060        -0.005197      0.006030     -0.004308
      0.77697      1.14320      2.90942        -0.003422     -0.004248      0.000249
      0.89739     -1.82845      9.81034        -0.003472      0.003267     -0.000463
      0.86762      1.42973      6.88287        -0.005383     -0.007623      0.002078
      1.45921     -4.95159      9.80428        -0.005695     -0.003780     -0.000449
      1.90234     -1.20262      7.45877        -0.003260     -0.004497     -0.001594
      1.77606     -0.39245      4.86285         0.004615     -0.001751     -0.000174
     -2.12471      1.08806     12.19693        -0.000911      0.003745     -0.001799
      2.05294     -1.31727     12.15355        -0.004286     -0.002420      0.000354
     -1.77368      5.89190      7.25182        -0.004761     -0.005568      0.000025
      3.36036      1.16997      3.37964        -0.002223     -0.004063     -0.005571
      3.66371      0.89538      6.61113        -0.002927     -0.001617      0.003415
      4.49750      3.40597      6.94471        -0.006151     -0.000162     -0.003458
     -4.64898     -1.81887      8.16589        -0.006333     -0.003902     -0.000769
     -1.91276     -0.23441      8.19302        -0.008185      0.003102     -0.001471
     -1.90313     -0.28752     11.34863        -0.005510      0.006034     -0.003989
     -0.69747      5.04103      6.39612        -0.004897     -0.003123     -0.002360
     -0.58921      1.93294      6.48883        -0.004701     -0.003111     -0.000853
     -0.55580      1.96642      3.31578        -0.002884     -0.000858     -0.002262
      0.70344     -1.93029      8.20418        -0.009380      0.000362      0.000057
      0.73190     -1.92592     11.41244        -0.008548      0.000590     -0.001437
      0.83746     -5.00797      8.31122        -0.007338     -0.001556     -0.001887
      2.02844      0.24322      3.39851        -0.003766     -0.006181     -0.003730
      4.89458      1.87902      6.46580        -0.007263     -0.001115      0.000091
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87766320 eV

  ML energy  without entropy=     -320.87766320  ML energy(sigma->0) =     -320.87766320

      MLFF:  cpu time      0.0112: real time      0.0119
     LOOP+:  cpu time      0.0112: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.26142013 E(eV): -.32087766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1767  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31048   -14.24890   -13.91955     0.64619    -0.71494    -0.71220
  in kB     -28.49686   -28.37425   -27.71839     1.28678    -1.42369    -1.41821
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.497     -28.374     -27.718       1.287      -1.424      -1.418
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08345      0.23773      6.50804        -0.003087     -0.004979      0.002035
      0.64070     -3.90750      4.82973         0.036521      0.007647      0.005204
      1.82425     -3.18878      4.81868         0.040197      0.001063      0.016846
      1.63498     -2.03802      4.84502         0.009197      0.000578      0.002283
     -1.62522      3.44131      8.76644         0.012253     -0.000281      0.005669
      2.39992     -3.46014      5.71784         0.007136      0.000906      0.006204
     -5.07422     -1.72047      9.73471        -0.005792     -0.006748     -0.000706
     -4.24554     -3.35573      7.82240         0.000094     -0.001013     -0.002875
     -3.38285     -0.84444      7.88184        -0.004837      0.000433      0.003183
     -1.80201      0.16964      9.78075        -0.000566      0.004557     -0.001727
     -1.79449      1.37219      2.46515        -0.003303      0.001609     -0.000057
     -1.76481      1.14151      7.33282        -0.006157      0.000693     -0.002970
     -0.91170      1.81702      4.89587        -0.000601      0.001675     -0.000855
     -0.79701      3.50820      6.93795         0.006061     -0.001379      0.001197
     -0.77219     -1.32163      7.80155        -0.004445      0.001710     -0.000118
     -0.55562     -1.02564     11.86495        -0.004842      0.000711     -0.001111
     -0.34910     -4.47921      4.77172         0.040402      0.025225     -0.004663
      0.66673     -3.50145      7.70912        -0.006568     -0.000126      0.002643
      0.81566      5.58385      6.65055        -0.005191      0.006031     -0.004288
      0.77693      1.14315      2.90942        -0.003416     -0.004230      0.000253
      0.89735     -1.82841      9.81033        -0.003480      0.003254     -0.000462
      0.86756      1.42964      6.88290        -0.005374     -0.007600      0.002068
      1.45915     -4.95164      9.80427        -0.005701     -0.003772     -0.000447
      1.90230     -1.20267      7.45875        -0.003255     -0.004483     -0.001586
      1.77612     -0.39247      4.86285         0.004604     -0.001740     -0.000174
     -2.12472      1.08810     12.19691        -0.000893      0.003739     -0.001788
      2.05289     -1.31730     12.15356        -0.004268     -0.002413      0.000344
     -1.77374      5.89184      7.25182        -0.004765     -0.005557      0.000025
      3.36033      1.16992      3.37958        -0.002214     -0.004060     -0.005583
      3.66367      0.89536      6.61117        -0.002926     -0.001609      0.003427
      4.49742      3.40597      6.94466        -0.006130     -0.000161     -0.003441
     -4.64902     -1.81890      8.16588        -0.006313     -0.003879     -0.000764
     -1.91281     -0.23439      8.19301        -0.008155      0.003100     -0.001459
     -1.90317     -0.28748     11.34860        -0.005486      0.006019     -0.003964
     -0.69750      5.04101      6.39610        -0.004892     -0.003099     -0.002352
     -0.58924      1.93292      6.48882        -0.004697     -0.003092     -0.000848
     -0.55582      1.96642      3.31577        -0.002883     -0.000848     -0.002248
      0.70338     -1.93029      8.20418        -0.009365      0.000358      0.000052
      0.73184     -1.92592     11.41243        -0.008525      0.000587     -0.001430
      0.83741     -5.00798      8.31121        -0.007320     -0.001553     -0.001893
      2.02842      0.24318      3.39848        -0.003762     -0.006162     -0.003724
      4.89453      1.87901      6.46580        -0.007255     -0.001112      0.000101
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87778323 eV

  ML energy  without entropy=     -320.87778323  ML energy(sigma->0) =     -320.87778323

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.26311069 E(eV): -.32087778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1768  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31042   -14.24845   -13.91869     0.64693    -0.71437    -0.71255
  in kB     -28.49674   -28.37334   -27.71669     1.28824    -1.42255    -1.41892
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.496     -28.373     -27.717       1.288      -1.423      -1.419
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08343      0.23770      6.50805        -0.003088     -0.004964      0.002032
      0.64128     -3.90737      4.82982         0.036447      0.007589      0.005169
      1.82489     -3.18877      4.81895         0.040087      0.001067      0.016791
      1.63558     -2.03798      4.84517         0.009164      0.000580      0.002271
     -1.62443      3.44129      8.76681         0.012226     -0.000277      0.005655
      2.40038     -3.46008      5.71824         0.007114      0.000914      0.006189
     -5.07429     -1.72055      9.73471        -0.005776     -0.006714     -0.000704
     -4.24554     -3.35574      7.82236         0.000096     -0.001005     -0.002857
     -3.38291     -0.84443      7.88188        -0.004822      0.000439      0.003180
     -1.80201      0.16969      9.78073        -0.000547      0.004537     -0.001717
     -1.79453      1.37221      2.46515        -0.003292      0.001609     -0.000061
     -1.76489      1.14152      7.33278        -0.006141      0.000702     -0.002949
     -0.91171      1.81704      4.89586        -0.000612      0.001673     -0.000850
     -0.79694      3.50819      6.93797         0.006045     -0.001368      0.001190
     -0.77225     -1.32160      7.80155        -0.004435      0.001705     -0.000128
     -0.55568     -1.02563     11.86494        -0.004830      0.000702     -0.001095
     -0.34862     -4.47890      4.77167         0.040362      0.025059     -0.004684
      0.66665     -3.50145      7.70915        -0.006550     -0.000126      0.002628
      0.81559      5.58392      6.65050        -0.005185      0.006032     -0.004268
      0.77689      1.14310      2.90942        -0.003409     -0.004213      0.000256
      0.89731     -1.82837      9.81033        -0.003489      0.003241     -0.000462
      0.86749      1.42954      6.88292        -0.005365     -0.007577      0.002059
      1.45908     -4.95168      9.80427        -0.005706     -0.003765     -0.000445
      1.90227     -1.20273      7.45873        -0.003249     -0.004469     -0.001577
      1.77617     -0.39249      4.86284         0.004593     -0.001730     -0.000174
     -2.12474      1.08815     12.19689        -0.000876      0.003732     -0.001778
      2.05283     -1.31733     12.15356        -0.004251     -0.002405      0.000334
     -1.77379      5.89177      7.25182        -0.004768     -0.005547      0.000026
      3.36030      1.16987      3.37951        -0.002206     -0.004056     -0.005595
      3.66364      0.89534      6.61121        -0.002926     -0.001601      0.003438
      4.49735      3.40597      6.94462        -0.006110     -0.000159     -0.003424
     -4.64906     -1.81893      8.16588        -0.006292     -0.003856     -0.000759
     -1.91287     -0.23437      8.19300        -0.008126      0.003097     -0.001448
     -1.90321     -0.28744     11.34857        -0.005461      0.006004     -0.003940
     -0.69753      5.04098      6.39608        -0.004886     -0.003075     -0.002343
     -0.58927      1.93290      6.48882        -0.004694     -0.003072     -0.000842
     -0.55584      1.96641      3.31575        -0.002881     -0.000838     -0.002235
      0.70332     -1.93028      8.20418        -0.009349      0.000354      0.000047
      0.73178     -1.92591     11.41242        -0.008503      0.000583     -0.001422
      0.83736     -5.00799      8.31119        -0.007303     -0.001550     -0.001900
      2.02839      0.24314      3.39846        -0.003758     -0.006143     -0.003719
      4.89448      1.87900      6.46580        -0.007246     -0.001109      0.000110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87790293 eV

  ML energy  without entropy=     -320.87790293  ML energy(sigma->0) =     -320.87790293

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.26480074 E(eV): -.32087790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1769  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31036   -14.24796   -13.91785     0.64766    -0.71381    -0.71291
  in kB     -28.49662   -28.37238   -27.71501     1.28971    -1.42143    -1.41963
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.496     -28.372     -27.715       1.290      -1.421      -1.420
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08341      0.23766      6.50807        -0.003088     -0.004950      0.002029
      0.64187     -3.90725      4.82990         0.036372      0.007531      0.005134
      1.82554     -3.18875      4.81922         0.039977      0.001072      0.016737
      1.63617     -2.03794      4.84532         0.009130      0.000577      0.002260
     -1.62365      3.44128      8.76717         0.012199     -0.000273      0.005641
      2.40084     -3.46002      5.71864         0.007092      0.000921      0.006173
     -5.07436     -1.72063      9.73470        -0.005761     -0.006681     -0.000702
     -4.24554     -3.35576      7.82233         0.000098     -0.000997     -0.002839
     -3.38297     -0.84443      7.88191        -0.004807      0.000446      0.003176
     -1.80202      0.16975      9.78071        -0.000529      0.004518     -0.001706
     -1.79457      1.37223      2.46515        -0.003281      0.001609     -0.000066
     -1.76496      1.14153      7.33275        -0.006125      0.000711     -0.002927
     -0.91172      1.81706      4.89585        -0.000623      0.001670     -0.000845
     -0.79686      3.50817      6.93798         0.006030     -0.001357      0.001183
     -0.77230     -1.32158      7.80154        -0.004425      0.001704     -0.000138
     -0.55573     -1.02562     11.86492        -0.004818      0.000693     -0.001079
     -0.34813     -4.47859      4.77161         0.040324      0.024894     -0.004704
      0.66657     -3.50145      7.70919        -0.006533     -0.000126      0.002614
      0.81553      5.58399      6.65044        -0.005179      0.006032     -0.004249
      0.77685      1.14305      2.90942        -0.003403     -0.004196      0.000260
      0.89727     -1.82833      9.81032        -0.003497      0.003228     -0.000461
      0.86743      1.42945      6.88295        -0.005356     -0.007554      0.002050
      1.45901     -4.95173      9.80426        -0.005711     -0.003757     -0.000443
      1.90223     -1.20278      7.45871        -0.003244     -0.004455     -0.001569
      1.77623     -0.39251      4.86284         0.004582     -0.001720     -0.000174
     -2.12475      1.08819     12.19687        -0.000858      0.003726     -0.001767
      2.05278     -1.31736     12.15357        -0.004234     -0.002398      0.000325
     -1.77385      5.89170      7.25182        -0.004772     -0.005536      0.000026
      3.36028      1.16982      3.37944        -0.002198     -0.004053     -0.005606
      3.66360      0.89532      6.61125        -0.002925     -0.001593      0.003449
      4.49728      3.40597      6.94458        -0.006089     -0.000158     -0.003406
     -4.64911     -1.81895      8.16587        -0.006272     -0.003834     -0.000755
     -1.91293     -0.23435      8.19299        -0.008097      0.003094     -0.001437
     -1.90325     -0.28740     11.34854        -0.005438      0.005989     -0.003916
     -0.69757      5.04096      6.39607        -0.004881     -0.003051     -0.002335
     -0.58930      1.93288      6.48881        -0.004690     -0.003053     -0.000837
     -0.55586      1.96641      3.31573        -0.002880     -0.000828     -0.002222
      0.70325     -1.93028      8.20418        -0.009334      0.000350      0.000041
      0.73172     -1.92591     11.41241        -0.008480      0.000580     -0.001415
      0.83731     -5.00800      8.31118        -0.007286     -0.001546     -0.001906
      2.02837      0.24310      3.39843        -0.003754     -0.006125     -0.003713
      4.89443      1.87899      6.46580        -0.007238     -0.001105      0.000118
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87802229 eV

  ML energy  without entropy=     -320.87802229  ML energy(sigma->0) =     -320.87802229

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.26649029 E(eV): -.32087802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1770  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31030   -14.24748   -13.91701     0.64840    -0.71324    -0.71326
  in kB     -28.49650   -28.37142   -27.71334     1.29117    -1.42030    -1.42034
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.496     -28.371     -27.713       1.291      -1.420      -1.420
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08338      0.23763      6.50808        -0.003089     -0.004936      0.002026
      0.64245     -3.90712      4.82999         0.036298      0.007474      0.005099
      1.82618     -3.18873      4.81949         0.039867      0.001078      0.016682
      1.63676     -2.03790      4.84547         0.009097      0.000574      0.002249
     -1.62286      3.44126      8.76754         0.012171     -0.000269      0.005627
      2.40130     -3.45997      5.71904         0.007070      0.000929      0.006157
     -5.07442     -1.72072      9.73469        -0.005746     -0.006648     -0.000700
     -4.24554     -3.35577      7.82229         0.000100     -0.000989     -0.002821
     -3.38303     -0.84442      7.88195        -0.004792      0.000452      0.003172
     -1.80203      0.16980      9.78069        -0.000511      0.004498     -0.001696
     -1.79461      1.37225      2.46515        -0.003270      0.001608     -0.000070
     -1.76504      1.14153      7.33271        -0.006109      0.000720     -0.002906
     -0.91172      1.81708      4.89584        -0.000634      0.001667     -0.000840
     -0.79679      3.50815      6.93799         0.006015     -0.001346      0.001177
     -0.77235     -1.32156      7.80154        -0.004415      0.001703     -0.000148
     -0.55579     -1.02562     11.86491        -0.004806      0.000684     -0.001062
     -0.34765     -4.47828      4.77156         0.040284      0.024730     -0.004725
      0.66649     -3.50145      7.70922        -0.006516     -0.000126      0.002599
      0.81547      5.58407      6.65039        -0.005173      0.006032     -0.004229
      0.77680      1.14300      2.90943        -0.003396     -0.004178      0.000264
      0.89723     -1.82829      9.81032        -0.003505      0.003215     -0.000460
      0.86736      1.42936      6.88297        -0.005347     -0.007531      0.002040
      1.45894     -4.95178      9.80426        -0.005716     -0.003749     -0.000441
      1.90219     -1.20283      7.45869        -0.003238     -0.004442     -0.001561
      1.77628     -0.39254      4.86284         0.004571     -0.001710     -0.000174
     -2.12476      1.08824     12.19684        -0.000841      0.003720     -0.001757
      2.05273     -1.31739     12.15357        -0.004217     -0.002390      0.000315
     -1.77391      5.89164      7.25182        -0.004775     -0.005525      0.000027
      3.36025      1.16977      3.37938        -0.002189     -0.004049     -0.005618
      3.66357      0.89530      6.61129        -0.002924     -0.001585      0.003460
      4.49720      3.40596      6.94454        -0.006069     -0.000156     -0.003389
     -4.64915     -1.81898      8.16586        -0.006252     -0.003811     -0.000750
     -1.91298     -0.23432      8.19298        -0.008067      0.003091     -0.001426
     -1.90328     -0.28736     11.34852        -0.005414      0.005973     -0.003892
     -0.69760      5.04094      6.39605        -0.004875     -0.003027     -0.002326
     -0.58933      1.93285      6.48881        -0.004686     -0.003033     -0.000831
     -0.55588      1.96640      3.31572        -0.002878     -0.000818     -0.002208
      0.70319     -1.93028      8.20418        -0.009318      0.000346      0.000036
      0.73167     -1.92590     11.41240        -0.008458      0.000576     -0.001408
      0.83726     -5.00801      8.31117        -0.007268     -0.001543     -0.001912
      2.02834      0.24305      3.39840        -0.003751     -0.006106     -0.003707
      4.89438      1.87899      6.46580        -0.007229     -0.001102      0.000127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87814131 eV

  ML energy  without entropy=     -320.87814131  ML energy(sigma->0) =     -320.87814131

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.26817934 E(eV): -.32087814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1771  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31023   -14.24700   -13.91618     0.64913    -0.71268    -0.71362
  in kB     -28.49638   -28.37045   -27.71169     1.29263    -1.41918    -1.42105
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.496     -28.370     -27.712       1.293      -1.419      -1.421
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08336      0.23759      6.50810        -0.003090     -0.004921      0.002023
      0.64304     -3.90700      4.83007         0.036225      0.007418      0.005065
      1.82683     -3.18871      4.81976         0.039757      0.001083      0.016628
      1.63736     -2.03787      4.84561         0.009064      0.000571      0.002238
     -1.62207      3.44124      8.76790         0.012144     -0.000266      0.005613
      2.40176     -3.45991      5.71944         0.007048      0.000936      0.006141
     -5.07449     -1.72080      9.73468        -0.005732     -0.006615     -0.000698
     -4.24553     -3.35578      7.82226         0.000101     -0.000981     -0.002803
     -3.38309     -0.84442      7.88199        -0.004777      0.000458      0.003169
     -1.80204      0.16986      9.78067        -0.000493      0.004478     -0.001685
     -1.79465      1.37227      2.46515        -0.003259      0.001608     -0.000074
     -1.76511      1.14154      7.33267        -0.006093      0.000728     -0.002885
     -0.91173      1.81710      4.89583        -0.000645      0.001664     -0.000835
     -0.79672      3.50814      6.93801         0.006000     -0.001335      0.001170
     -0.77241     -1.32154      7.80154        -0.004404      0.001702     -0.000158
     -0.55585     -1.02561     11.86490        -0.004794      0.000675     -0.001046
     -0.34716     -4.47798      4.77150         0.040243      0.024567     -0.004746
      0.66641     -3.50145      7.70925        -0.006498     -0.000127      0.002584
      0.81541      5.58414      6.65034        -0.005168      0.006032     -0.004209
      0.77676      1.14295      2.90943        -0.003390     -0.004161      0.000268
      0.89719     -1.82825      9.81031        -0.003513      0.003202     -0.000459
      0.86730      1.42927      6.88300        -0.005337     -0.007508      0.002031
      1.45887     -4.95182      9.80425        -0.005720     -0.003742     -0.000439
      1.90215     -1.20289      7.45867        -0.003233     -0.004428     -0.001552
      1.77634     -0.39256      4.86284         0.004560     -0.001700     -0.000174
     -2.12477      1.08828     12.19682        -0.000824      0.003714     -0.001746
      2.05268     -1.31742     12.15357        -0.004199     -0.002383      0.000305
     -1.77396      5.89157      7.25183        -0.004779     -0.005514      0.000027
      3.36022      1.16972      3.37931        -0.002181     -0.004046     -0.005628
      3.66353      0.89528      6.61134        -0.002923     -0.001577      0.003471
      4.49713      3.40596      6.94450        -0.006049     -0.000155     -0.003372
     -4.64919     -1.81901      8.16586        -0.006232     -0.003789     -0.000746
     -1.91304     -0.23430      8.19297        -0.008038      0.003088     -0.001415
     -1.90332     -0.28731     11.34849        -0.005390      0.005958     -0.003868
     -0.69763      5.04092      6.39603        -0.004869     -0.003003     -0.002318
     -0.58937      1.93283      6.48880        -0.004681     -0.003014     -0.000826
     -0.55590      1.96639      3.31570        -0.002877     -0.000808     -0.002195
      0.70312     -1.93028      8.20419        -0.009302      0.000342      0.000031
      0.73161     -1.92590     11.41239        -0.008436      0.000573     -0.001401
      0.83721     -5.00802      8.31115        -0.007251     -0.001539     -0.001918
      2.02831      0.24301      3.39838        -0.003747     -0.006087     -0.003702
      4.89433      1.87898      6.46580        -0.007220     -0.001098      0.000136
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87826000 eV

  ML energy  without entropy=     -320.87826000  ML energy(sigma->0) =     -320.87826000

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.26986788 E(eV): -.32087826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1772  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31017   -14.24651   -13.91536     0.64985    -0.71212    -0.71398
  in kB     -28.49626   -28.36949   -27.71005     1.29407    -1.41806    -1.42176
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.496     -28.369     -27.710       1.294      -1.418      -1.422
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08334      0.23755      6.50811        -0.003090     -0.004907      0.002020
      0.64363     -3.90688      4.83015         0.036153      0.007362      0.005030
      1.82747     -3.18870      4.82003         0.039647      0.001087      0.016573
      1.63795     -2.03783      4.84576         0.009031      0.000568      0.002227
     -1.62128      3.44122      8.76827         0.012117     -0.000262      0.005599
      2.40222     -3.45985      5.71984         0.007027      0.000943      0.006125
     -5.07456     -1.72088      9.73467        -0.005717     -0.006582     -0.000695
     -4.24553     -3.35579      7.82222         0.000103     -0.000973     -0.002785
     -3.38315     -0.84441      7.88203        -0.004761      0.000465      0.003165
     -1.80204      0.16991      9.78065        -0.000475      0.004458     -0.001675
     -1.79469      1.37228      2.46515        -0.003248      0.001608     -0.000079
     -1.76518      1.14155      7.33264        -0.006076      0.000737     -0.002864
     -0.91174      1.81712      4.89582        -0.000656      0.001662     -0.000830
     -0.79664      3.50812      6.93802         0.005984     -0.001324      0.001163
     -0.77246     -1.32152      7.80154        -0.004394      0.001700     -0.000168
     -0.55591     -1.02560     11.86488        -0.004782      0.000667     -0.001030
     -0.34668     -4.47767      4.77145         0.040201      0.024403     -0.004767
      0.66634     -3.50145      7.70928        -0.006481     -0.000127      0.002570
      0.81534      5.58421      6.65029        -0.005162      0.006032     -0.004190
      0.77672      1.14290      2.90943        -0.003383     -0.004144      0.000272
      0.89715     -1.82821      9.81031        -0.003521      0.003188     -0.000458
      0.86723      1.42918      6.88302        -0.005328     -0.007485      0.002022
      1.45880     -4.95187      9.80424        -0.005725     -0.003734     -0.000437
      1.90211     -1.20294      7.45865        -0.003227     -0.004414     -0.001544
      1.77639     -0.39258      4.86284         0.004549     -0.001690     -0.000173
     -2.12478      1.08833     12.19680        -0.000807      0.003708     -0.001736
      2.05263     -1.31745     12.15358        -0.004182     -0.002375      0.000296
     -1.77402      5.89150      7.25183        -0.004782     -0.005503      0.000027
      3.36020      1.16968      3.37924        -0.002173     -0.004042     -0.005639
      3.66350      0.89527      6.61138        -0.002922     -0.001569      0.003481
      4.49705      3.40596      6.94446        -0.006028     -0.000153     -0.003355
     -4.64924     -1.81903      8.16585        -0.006212     -0.003766     -0.000741
     -1.91309     -0.23428      8.19296        -0.008009      0.003085     -0.001404
     -1.90336     -0.28727     11.34846        -0.005366      0.005943     -0.003844
     -0.69767      5.04090      6.39602        -0.004864     -0.002980     -0.002309
     -0.58940      1.93281      6.48880        -0.004677     -0.002995     -0.000821
     -0.55592      1.96639      3.31569        -0.002875     -0.000799     -0.002182
      0.70306     -1.93027      8.20419        -0.009287      0.000338      0.000026
      0.73155     -1.92590     11.41238        -0.008414      0.000570     -0.001394
      0.83716     -5.00803      8.31114        -0.007234     -0.001536     -0.001924
      2.02829      0.24297      3.39835        -0.003743     -0.006069     -0.003696
      4.89428      1.87897      6.46580        -0.007212     -0.001095      0.000145
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87837835 eV

  ML energy  without entropy=     -320.87837835  ML energy(sigma->0) =     -320.87837835

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.27155592 E(eV): -.32087838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1773  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31011   -14.24603   -13.91454     0.65058    -0.71156    -0.71433
  in kB     -28.49614   -28.36852   -27.70842     1.29551    -1.41694    -1.42247
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.496     -28.368     -27.708       1.296      -1.417      -1.422
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08332      0.23752      6.50812        -0.003091     -0.004893      0.002017
      0.64421     -3.90675      4.83024         0.036082      0.007308      0.004996
      1.82812     -3.18868      4.82030         0.039538      0.001091      0.016519
      1.63854     -2.03779      4.84591         0.008999      0.000565      0.002216
     -1.62050      3.44120      8.76863         0.012090     -0.000258      0.005585
      2.40268     -3.45979      5.72024         0.007005      0.000950      0.006109
     -5.07463     -1.72096      9.73466        -0.005702     -0.006550     -0.000693
     -4.24553     -3.35580      7.82219         0.000105     -0.000965     -0.002767
     -3.38320     -0.84441      7.88207        -0.004746      0.000471      0.003161
     -1.80205      0.16997      9.78062        -0.000457      0.004439     -0.001665
     -1.79473      1.37230      2.46514        -0.003236      0.001608     -0.000083
     -1.76526      1.14156      7.33260        -0.006060      0.000746     -0.002842
     -0.91174      1.81714      4.89581        -0.000667      0.001659     -0.000825
     -0.79657      3.50810      6.93804         0.005969     -0.001313      0.001156
     -0.77251     -1.32150      7.80154        -0.004384      0.001699     -0.000178
     -0.55597     -1.02559     11.86487        -0.004770      0.000658     -0.001014
     -0.34619     -4.47737      4.77139         0.040159      0.024241     -0.004788
      0.66626     -3.50146      7.70931        -0.006464     -0.000127      0.002555
      0.81528      5.58428      6.65024        -0.005156      0.006032     -0.004170
      0.77668      1.14284      2.90944        -0.003377     -0.004126      0.000277
      0.89710     -1.82817      9.81030        -0.003528      0.003175     -0.000458
      0.86717      1.42909      6.88305        -0.005319     -0.007463      0.002012
      1.45874     -4.95191      9.80424        -0.005729     -0.003726     -0.000434
      1.90207     -1.20300      7.45863        -0.003221     -0.004400     -0.001535
      1.77645     -0.39260      4.86283         0.004538     -0.001681     -0.000173
     -2.12479      1.08837     12.19678        -0.000791      0.003701     -0.001726
      2.05258     -1.31747     12.15358        -0.004165     -0.002368      0.000286
     -1.77408      5.89143      7.25183        -0.004785     -0.005492      0.000028
      3.36017      1.16963      3.37918        -0.002165     -0.004038     -0.005649
      3.66346      0.89525      6.61142        -0.002921     -0.001561      0.003491
      4.49698      3.40596      6.94441        -0.006008     -0.000152     -0.003338
     -4.64928     -1.81906      8.16585        -0.006192     -0.003744     -0.000737
     -1.91315     -0.23426      8.19295        -0.007980      0.003082     -0.001393
     -1.90340     -0.28723     11.34843        -0.005343      0.005927     -0.003820
     -0.69770      5.04088      6.39600        -0.004859     -0.002956     -0.002301
     -0.58943      1.93279      6.48879        -0.004673     -0.002975     -0.000816
     -0.55594      1.96638      3.31567        -0.002874     -0.000789     -0.002169
      0.70300     -1.93027      8.20419        -0.009271      0.000333      0.000021
      0.73149     -1.92589     11.41237        -0.008391      0.000566     -0.001387
      0.83711     -5.00804      8.31113        -0.007217     -0.001533     -0.001930
      2.02826      0.24293      3.39833        -0.003739     -0.006050     -0.003689
      4.89423      1.87896      6.46580        -0.007203     -0.001091      0.000153
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87849637 eV

  ML energy  without entropy=     -320.87849637  ML energy(sigma->0) =     -320.87849637

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.27324346 E(eV): -.32087850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1774  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31006   -14.24554   -13.91373     0.65129    -0.71099    -0.71469
  in kB     -28.49602   -28.36755   -27.70682     1.29694    -1.41582    -1.42319
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.496     -28.368     -27.707       1.297      -1.416      -1.423
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08330      0.23748      6.50814        -0.003091     -0.004879      0.002014
      0.64480     -3.90663      4.83032         0.036009      0.007253      0.004961
      1.82876     -3.18866      4.82057         0.039429      0.001094      0.016465
      1.63913     -2.03775      4.84605         0.008966      0.000562      0.002205
     -1.61971      3.44119      8.76899         0.012062     -0.000255      0.005572
      2.40313     -3.45973      5.72064         0.006984      0.000957      0.006093
     -5.07470     -1.72104      9.73465        -0.005687     -0.006518     -0.000691
     -4.24553     -3.35582      7.82215         0.000106     -0.000958     -0.002749
     -3.38326     -0.84440      7.88211        -0.004732      0.000477      0.003157
     -1.80206      0.17002      9.78060        -0.000440      0.004419     -0.001654
     -1.79476      1.37232      2.46514        -0.003225      0.001608     -0.000087
     -1.76533      1.14157      7.33257        -0.006043      0.000754     -0.002821
     -0.91175      1.81716      4.89579        -0.000678      0.001655     -0.000820
     -0.79650      3.50809      6.93805         0.005954     -0.001302      0.001149
     -0.77257     -1.32148      7.80154        -0.004373      0.001698     -0.000188
     -0.55603     -1.02558     11.86486        -0.004758      0.000649     -0.000998
     -0.34570     -4.47707      4.77133         0.040117      0.024080     -0.004808
      0.66618     -3.50146      7.70935        -0.006447     -0.000127      0.002540
      0.81522      5.58436      6.65019        -0.005150      0.006032     -0.004151
      0.77664      1.14279      2.90944        -0.003370     -0.004109      0.000281
      0.89706     -1.82813      9.81029        -0.003536      0.003162     -0.000457
      0.86710      1.42900      6.88307        -0.005309     -0.007440      0.002002
      1.45867     -4.95196      9.80423        -0.005733     -0.003718     -0.000432
      1.90203     -1.20305      7.45861        -0.003216     -0.004386     -0.001526
      1.77650     -0.39262      4.86283         0.004526     -0.001671     -0.000173
     -2.12480      1.08842     12.19676        -0.000774      0.003695     -0.001716
      2.05253     -1.31750     12.15359        -0.004149     -0.002360      0.000277
     -1.77414      5.89137      7.25183        -0.004788     -0.005481      0.000028
      3.36014      1.16958      3.37911        -0.002157     -0.004034     -0.005659
      3.66343      0.89523      6.61146        -0.002920     -0.001553      0.003501
      4.49691      3.40596      6.94437        -0.005988     -0.000150     -0.003320
     -4.64932     -1.81909      8.16584        -0.006172     -0.003721     -0.000732
     -1.91321     -0.23424      8.19294        -0.007951      0.003079     -0.001382
     -1.90343     -0.28719     11.34841        -0.005320      0.005912     -0.003796
     -0.69773      5.04086      6.39599        -0.004853     -0.002933     -0.002293
     -0.58946      1.93277      6.48878        -0.004668     -0.002956     -0.000811
     -0.55596      1.96638      3.31566        -0.002873     -0.000779     -0.002155
      0.70293     -1.93027      8.20419        -0.009255      0.000329      0.000016
      0.73143     -1.92589     11.41236        -0.008369      0.000563     -0.001380
      0.83706     -5.00805      8.31112        -0.007200     -0.001529     -0.001936
      2.02824      0.24288      3.39830        -0.003735     -0.006032     -0.003683
      4.89418      1.87895      6.46580        -0.007194     -0.001088      0.000162
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87861406 eV

  ML energy  without entropy=     -320.87861406  ML energy(sigma->0) =     -320.87861406

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.27493051 E(eV): -.32087861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1775  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31000   -14.24505   -13.91293     0.65201    -0.71043    -0.71505
  in kB     -28.49591   -28.36658   -27.70522     1.29836    -1.41470    -1.42390
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.496     -28.367     -27.705       1.298      -1.415      -1.424
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08327      0.23745      6.50815        -0.003092     -0.004864      0.002010
      0.64539     -3.90651      4.83040         0.035936      0.007197      0.004927
      1.82941     -3.18865      4.82084         0.039321      0.001097      0.016411
      1.63972     -2.03772      4.84620         0.008934      0.000561      0.002195
     -1.61892      3.44117      8.76936         0.012035     -0.000251      0.005558
      2.40359     -3.45967      5.72103         0.006962      0.000964      0.006077
     -5.07477     -1.72112      9.73465        -0.005673     -0.006486     -0.000689
     -4.24553     -3.35583      7.82212         0.000108     -0.000950     -0.002731
     -3.38332     -0.84440      7.88215        -0.004717      0.000484      0.003153
     -1.80206      0.17008      9.78058        -0.000422      0.004399     -0.001644
     -1.79480      1.37234      2.46514        -0.003214      0.001608     -0.000091
     -1.76541      1.14158      7.33253        -0.006027      0.000763     -0.002800
     -0.91176      1.81718      4.89578        -0.000688      0.001652     -0.000816
     -0.79643      3.50807      6.93807         0.005938     -0.001291      0.001142
     -0.77262     -1.32146      7.80154        -0.004363      0.001696     -0.000198
     -0.55608     -1.02557     11.86484        -0.004746      0.000641     -0.000983
     -0.34521     -4.47677      4.77128         0.040076      0.023920     -0.004829
      0.66610     -3.50146      7.70938        -0.006430     -0.000128      0.002526
      0.81516      5.58443      6.65013        -0.005144      0.006031     -0.004132
      0.77660      1.14274      2.90944        -0.003364     -0.004092      0.000285
      0.89702     -1.82809      9.81029        -0.003544      0.003149     -0.000456
      0.86704      1.42890      6.88310        -0.005300     -0.007417      0.001993
      1.45860     -4.95200      9.80423        -0.005737     -0.003710     -0.000430
      1.90199     -1.20310      7.45859        -0.003210     -0.004372     -0.001518
      1.77656     -0.39264      4.86283         0.004515     -0.001662     -0.000173
     -2.12481      1.08846     12.19674        -0.000758      0.003689     -0.001705
      2.05247     -1.31753     12.15359        -0.004132     -0.002352      0.000267
     -1.77419      5.89130      7.25183        -0.004790     -0.005470      0.000028
      3.36012      1.16953      3.37904        -0.002149     -0.004031     -0.005668
      3.66339      0.89521      6.61150        -0.002918     -0.001545      0.003511
      4.49683      3.40595      6.94433        -0.005968     -0.000149     -0.003303
     -4.64937     -1.81911      8.16584        -0.006152     -0.003699     -0.000728
     -1.91326     -0.23422      8.19293        -0.007922      0.003076     -0.001372
     -1.90347     -0.28715     11.34838        -0.005297      0.005897     -0.003773
     -0.69777      5.04084      6.39597        -0.004848     -0.002910     -0.002284
     -0.58950      1.93275      6.48878        -0.004664     -0.002937     -0.000806
     -0.55598      1.96637      3.31564        -0.002871     -0.000769     -0.002142
      0.70287     -1.93027      8.20419        -0.009239      0.000325      0.000010
      0.73137     -1.92588     11.41235        -0.008347      0.000560     -0.001372
      0.83700     -5.00807      8.31110        -0.007183     -0.001526     -0.001941
      2.02821      0.24284      3.39828        -0.003731     -0.006013     -0.003676
      4.89413      1.87895      6.46581        -0.007185     -0.001084      0.000170
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87873142 eV

  ML energy  without entropy=     -320.87873142  ML energy(sigma->0) =     -320.87873142

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.27661706 E(eV): -.32087873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1776  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30995   -14.24457   -13.91215     0.65271    -0.70987    -0.71541
  in kB     -28.49582   -28.36562   -27.70365     1.29976    -1.41359    -1.42462
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.495     -28.366     -27.704       1.300      -1.414      -1.425
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08325      0.23741      6.50817        -0.003092     -0.004850      0.002007
      0.64597     -3.90639      4.83048         0.035860      0.007141      0.004891
      1.83005     -3.18863      4.82111         0.039213      0.001099      0.016357
      1.64030     -2.03768      4.84634         0.008901      0.000559      0.002184
     -1.61813      3.44115      8.76972         0.012008     -0.000247      0.005544
      2.40405     -3.45961      5.72143         0.006941      0.000970      0.006061
     -5.07484     -1.72120      9.73464        -0.005659     -0.006454     -0.000687
     -4.24553     -3.35584      7.82208         0.000109     -0.000942     -0.002714
     -3.38338     -0.84439      7.88218        -0.004702      0.000490      0.003149
     -1.80207      0.17013      9.78056        -0.000405      0.004379     -0.001634
     -1.79484      1.37236      2.46514        -0.003203      0.001607     -0.000095
     -1.76548      1.14159      7.33250        -0.006010      0.000771     -0.002779
     -0.91177      1.81720      4.89577        -0.000699      0.001649     -0.000811
     -0.79635      3.50805      6.93808         0.005923     -0.001280      0.001135
     -0.77267     -1.32144      7.80153        -0.004352      0.001695     -0.000208
     -0.55614     -1.02557     11.86483        -0.004734      0.000632     -0.000967
     -0.34472     -4.47647      4.77122         0.040034      0.023761     -0.004850
      0.66602     -3.50146      7.70941        -0.006412     -0.000128      0.002511
      0.81509      5.58450      6.65008        -0.005138      0.006031     -0.004112
      0.77656      1.14269      2.90945        -0.003358     -0.004074      0.000289
      0.89698     -1.82806      9.81028        -0.003552      0.003135     -0.000455
      0.86697      1.42881      6.88312        -0.005291     -0.007394      0.001983
      1.45853     -4.95205      9.80422        -0.005741     -0.003702     -0.000428
      1.90195     -1.20316      7.45858        -0.003204     -0.004358     -0.001509
      1.77661     -0.39266      4.86283         0.004504     -0.001652     -0.000173
     -2.12482      1.08851     12.19672        -0.000742      0.003682     -0.001695
      2.05242     -1.31756     12.15359        -0.004115     -0.002345      0.000258
     -1.77425      5.89123      7.25183        -0.004793     -0.005459      0.000029
      3.36009      1.16948      3.37897        -0.002140     -0.004027     -0.005678
      3.66336      0.89519      6.61154        -0.002917     -0.001537      0.003520
      4.49676      3.40595      6.94429        -0.005948     -0.000147     -0.003286
     -4.64941     -1.81914      8.16583        -0.006133     -0.003677     -0.000724
     -1.91332     -0.23420      8.19292        -0.007893      0.003073     -0.001361
     -1.90351     -0.28711     11.34835        -0.005271      0.005882     -0.003748
     -0.69780      5.04082      6.39595        -0.004842     -0.002887     -0.002276
     -0.58953      1.93273      6.48877        -0.004659     -0.002918     -0.000801
     -0.55600      1.96637      3.31563        -0.002870     -0.000759     -0.002129
      0.70280     -1.93027      8.20419        -0.009223      0.000321      0.000005
      0.73132     -1.92588     11.41234        -0.008325      0.000556     -0.001365
      0.83695     -5.00808      8.31109        -0.007166     -0.001522     -0.001947
      2.02819      0.24280      3.39825        -0.003728     -0.005995     -0.003670
      4.89408      1.87894      6.46581        -0.007176     -0.001081      0.000178
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87884845 eV

  ML energy  without entropy=     -320.87884845  ML energy(sigma->0) =     -320.87884845

      MLFF:  cpu time      0.0107: real time      0.0128
     LOOP+:  cpu time      0.0107: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.27830311 E(eV): -.32087885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1777  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30990   -14.24408   -13.91136     0.65342    -0.70931    -0.71577
  in kB     -28.49571   -28.36464   -27.70209     1.30117    -1.41247    -1.42534
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.495     -28.365     -27.702       1.301      -1.412      -1.425
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08323      0.23738      6.50818        -0.003093     -0.004836      0.002004
      0.64656     -3.90627      4.83056         0.035788      0.007087      0.004857
      1.83070     -3.18861      4.82138         0.039105      0.001102      0.016303
      1.64089     -2.03764      4.84649         0.008869      0.000557      0.002173
     -1.61735      3.44113      8.77009         0.011981     -0.000244      0.005530
      2.40451     -3.45955      5.72183         0.006920      0.000976      0.006045
     -5.07491     -1.72128      9.73463        -0.005644     -0.006422     -0.000685
     -4.24553     -3.35585      7.82205         0.000111     -0.000934     -0.002696
     -3.38344     -0.84438      7.88222        -0.004687      0.000496      0.003145
     -1.80207      0.17019      9.78054        -0.000388      0.004359     -0.001624
     -1.79488      1.37238      2.46514        -0.003192      0.001607     -0.000100
     -1.76555      1.14160      7.33246        -0.005994      0.000780     -0.002758
     -0.91178      1.81722      4.89576        -0.000710      0.001646     -0.000806
     -0.79628      3.50804      6.93810         0.005908     -0.001269      0.001129
     -0.77273     -1.32142      7.80153        -0.004341      0.001693     -0.000218
     -0.55620     -1.02556     11.86482        -0.004722      0.000624     -0.000951
     -0.34423     -4.47617      4.77116         0.039991      0.023602     -0.004870
      0.66594     -3.50146      7.70944        -0.006395     -0.000128      0.002497
      0.81503      5.58458      6.65003        -0.005132      0.006030     -0.004093
      0.77652      1.14264      2.90945        -0.003351     -0.004057      0.000294
      0.89693     -1.82802      9.81028        -0.003559      0.003122     -0.000455
      0.86691      1.42872      6.88315        -0.005281     -0.007371      0.001973
      1.45846     -4.95209      9.80422        -0.005745     -0.003693     -0.000426
      1.90191     -1.20321      7.45856        -0.003199     -0.004344     -0.001500
      1.77667     -0.39268      4.86283         0.004493     -0.001643     -0.000173
     -2.12483      1.08855     12.19669        -0.000726      0.003676     -0.001685
      2.05237     -1.31759     12.15360        -0.004098     -0.002337      0.000248
     -1.77431      5.89117      7.25183        -0.004795     -0.005448      0.000029
      3.36006      1.16943      3.37890        -0.002132     -0.004023     -0.005686
      3.66332      0.89517      6.61159        -0.002916     -0.001529      0.003529
      4.49669      3.40595      6.94425        -0.005928     -0.000146     -0.003269
     -4.64945     -1.81916      8.16583        -0.006113     -0.003654     -0.000719
     -1.91337     -0.23417      8.19291        -0.007864      0.003070     -0.001350
     -1.90355     -0.28707     11.34833        -0.005248      0.005867     -0.003724
     -0.69784      5.04079      6.39594        -0.004837     -0.002864     -0.002268
     -0.58956      1.93271      6.48877        -0.004655     -0.002899     -0.000796
     -0.55602      1.96636      3.31561        -0.002869     -0.000750     -0.002116
      0.70274     -1.93026      8.20419        -0.009207      0.000317      0.000000
      0.73126     -1.92588     11.41233        -0.008303      0.000553     -0.001358
      0.83690     -5.00809      8.31108        -0.007149     -0.001519     -0.001952
      2.02816      0.24276      3.39823        -0.003724     -0.005977     -0.003663
      4.89403      1.87893      6.46581        -0.007167     -0.001077      0.000187
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87896515 eV

  ML energy  without entropy=     -320.87896515  ML energy(sigma->0) =     -320.87896515

      MLFF:  cpu time      0.0100: real time      0.0137
     LOOP+:  cpu time      0.0100: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.27998866 E(eV): -.32087897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1778  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30984   -14.24359   -13.91059     0.65412    -0.70875    -0.71613
  in kB     -28.49559   -28.36367   -27.70055     1.30256    -1.41135    -1.42605
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.495     -28.364     -27.701       1.303      -1.411      -1.426
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08321      0.23734      6.50820        -0.003093     -0.004822      0.002001
      0.64715     -3.90615      4.83065         0.035717      0.007033      0.004823
      1.83134     -3.18859      4.82165         0.038998      0.001104      0.016249
      1.64148     -2.03761      4.84663         0.008837      0.000555      0.002162
     -1.61656      3.44112      8.77045         0.011954     -0.000240      0.005516
      2.40496     -3.45949      5.72223         0.006899      0.000983      0.006029
     -5.07498     -1.72136      9.73462        -0.005630     -0.006391     -0.000683
     -4.24553     -3.35586      7.82202         0.000112     -0.000927     -0.002678
     -3.38349     -0.84438      7.88226        -0.004672      0.000502      0.003141
     -1.80208      0.17024      9.78052        -0.000371      0.004340     -0.001614
     -1.79492      1.37240      2.46514        -0.003181      0.001607     -0.000104
     -1.76563      1.14160      7.33243        -0.005977      0.000788     -0.002737
     -0.91178      1.81724      4.89575        -0.000721      0.001642     -0.000801
     -0.79621      3.50802      6.93811         0.005892     -0.001258      0.001122
     -0.77278     -1.32140      7.80153        -0.004331      0.001692     -0.000228
     -0.55626     -1.02555     11.86481        -0.004710      0.000615     -0.000936
     -0.34374     -4.47588      4.77110         0.039947      0.023444     -0.004891
      0.66586     -3.50146      7.70947        -0.006378     -0.000128      0.002482
      0.81497      5.58465      6.64998        -0.005126      0.006029     -0.004074
      0.77647      1.14259      2.90945        -0.003345     -0.004040      0.000298
      0.89689     -1.82798      9.81027        -0.003567      0.003109     -0.000454
      0.86684      1.42863      6.88317        -0.005271     -0.007348      0.001964
      1.45839     -4.95214      9.80421        -0.005748     -0.003685     -0.000424
      1.90187     -1.20327      7.45854        -0.003193     -0.004330     -0.001491
      1.77673     -0.39270      4.86282         0.004482     -0.001634     -0.000172
     -2.12484      1.08860     12.19667        -0.000710      0.003670     -0.001675
      2.05232     -1.31762     12.15360        -0.004082     -0.002329      0.000239
     -1.77437      5.89110      7.25183        -0.004798     -0.005437      0.000029
      3.36004      1.16938      3.37883        -0.002124     -0.004019     -0.005695
      3.66329      0.89515      6.61163        -0.002914     -0.001522      0.003538
      4.49661      3.40595      6.94421        -0.005908     -0.000145     -0.003252
     -4.64950     -1.81919      8.16582        -0.006094     -0.003632     -0.000715
     -1.91343     -0.23415      8.19290        -0.007836      0.003067     -0.001340
     -1.90358     -0.28703     11.34830        -0.005226      0.005851     -0.003701
     -0.69787      5.04077      6.39592        -0.004832     -0.002841     -0.002259
     -0.58959      1.93269      6.48876        -0.004650     -0.002880     -0.000792
     -0.55604      1.96635      3.31560        -0.002867     -0.000740     -0.002103
      0.70267     -1.93026      8.20419        -0.009191      0.000313     -0.000005
      0.73120     -1.92587     11.41232        -0.008281      0.000550     -0.001351
      0.83685     -5.00810      8.31106        -0.007132     -0.001515     -0.001958
      2.02813      0.24272      3.39820        -0.003720     -0.005958     -0.003656
      4.89398      1.87892      6.46581        -0.007158     -0.001074      0.000195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87908153 eV

  ML energy  without entropy=     -320.87908153  ML energy(sigma->0) =     -320.87908153

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.28167372 E(eV): -.32087908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1779  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30978   -14.24310   -13.90982     0.65481    -0.70818    -0.71649
  in kB     -28.49548   -28.36270   -27.69902     1.30395    -1.41023    -1.42677
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.495     -28.363     -27.699       1.304      -1.410      -1.427
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08318      0.23731      6.50821        -0.003093     -0.004808      0.001998
      0.64774     -3.90603      4.83073         0.035645      0.006980      0.004789
      1.83198     -3.18858      4.82192         0.038891      0.001107      0.016195
      1.64206     -2.03757      4.84678         0.008805      0.000553      0.002152
     -1.61577      3.44110      8.77082         0.011927     -0.000237      0.005502
      2.40542     -3.45943      5.72263         0.006878      0.000989      0.006013
     -5.07505     -1.72144      9.73461        -0.005616     -0.006360     -0.000681
     -4.24552     -3.35588      7.82198         0.000114     -0.000919     -0.002661
     -3.38355     -0.84437      7.88230        -0.004658      0.000508      0.003137
     -1.80209      0.17029      9.78050        -0.000354      0.004320     -0.001603
     -1.79496      1.37242      2.46514        -0.003170      0.001607     -0.000108
     -1.76570      1.14161      7.33239        -0.005960      0.000796     -0.002716
     -0.91179      1.81726      4.89574        -0.000732      0.001639     -0.000796
     -0.79613      3.50800      6.93812         0.005877     -0.001248      0.001115
     -0.77283     -1.32138      7.80153        -0.004320      0.001690     -0.000238
     -0.55632     -1.02554     11.86479        -0.004698      0.000607     -0.000920
     -0.34325     -4.47558      4.77104         0.039903      0.023287     -0.004912
      0.66578     -3.50146      7.70950        -0.006361     -0.000128      0.002468
      0.81490      5.58472      6.64993        -0.005120      0.006028     -0.004055
      0.77643      1.14254      2.90946        -0.003338     -0.004022      0.000303
      0.89685     -1.82794      9.81027        -0.003574      0.003095     -0.000453
      0.86678      1.42854      6.88320        -0.005262     -0.007324      0.001954
      1.45832     -4.95218      9.80421        -0.005751     -0.003677     -0.000422
      1.90183     -1.20332      7.45852        -0.003187     -0.004316     -0.001482
      1.77678     -0.39272      4.86282         0.004471     -0.001625     -0.000172
     -2.12485      1.08864     12.19665        -0.000695      0.003663     -0.001665
      2.05227     -1.31765     12.15360        -0.004065     -0.002321      0.000230
     -1.77443      5.89103      7.25183        -0.004800     -0.005425      0.000030
      3.36001      1.16933      3.37876        -0.002117     -0.004015     -0.005703
      3.66325      0.89513      6.61167        -0.002913     -0.001514      0.003547
      4.49654      3.40595      6.94417        -0.005889     -0.000143     -0.003235
     -4.64954     -1.81922      8.16582        -0.006074     -0.003610     -0.000711
     -1.91348     -0.23413      8.19289        -0.007808      0.003064     -0.001330
     -1.90362     -0.28698     11.34827        -0.005203      0.005836     -0.003678
     -0.69790      5.04075      6.39591        -0.004826     -0.002818     -0.002251
     -0.58963      1.93267      6.48876        -0.004645     -0.002861     -0.000787
     -0.55606      1.96635      3.31558        -0.002866     -0.000730     -0.002089
      0.70261     -1.93026      8.20419        -0.009175      0.000309     -0.000010
      0.73114     -1.92587     11.41231        -0.008259      0.000547     -0.001344
      0.83680     -5.00811      8.31105        -0.007116     -0.001511     -0.001963
      2.02811      0.24267      3.39817        -0.003716     -0.005940     -0.003649
      4.89393      1.87892      6.46581        -0.007149     -0.001070      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87919758 eV

  ML energy  without entropy=     -320.87919758  ML energy(sigma->0) =     -320.87919758

      MLFF:  cpu time      0.0099: real time      0.0171
     LOOP+:  cpu time      0.0099: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.28335830 E(eV): -.32087920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1780  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30973   -14.24261   -13.90906     0.65551    -0.70762    -0.71685
  in kB     -28.49538   -28.36173   -27.69750     1.30533    -1.40911    -1.42748
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.495     -28.362     -27.697       1.305      -1.409      -1.427
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08316      0.23727      6.50823        -0.003093     -0.004794      0.001995
      0.64832     -3.90592      4.83081         0.035573      0.006926      0.004755
      1.83263     -3.18856      4.82219         0.038784      0.001110      0.016142
      1.64265     -2.03753      4.84692         0.008773      0.000550      0.002141
     -1.61498      3.44108      8.77118         0.011901     -0.000233      0.005488
      2.40588     -3.45936      5.72303         0.006857      0.000995      0.005997
     -5.07512     -1.72152      9.73460        -0.005601     -0.006329     -0.000679
     -4.24552     -3.35589      7.82195         0.000115     -0.000911     -0.002644
     -3.38361     -0.84437      7.88234        -0.004643      0.000515      0.003133
     -1.80209      0.17035      9.78048        -0.000338      0.004300     -0.001593
     -1.79500      1.37244      2.46514        -0.003160      0.001606     -0.000112
     -1.76578      1.14162      7.33236        -0.005944      0.000805     -0.002695
     -0.91180      1.81728      4.89573        -0.000742      0.001635     -0.000792
     -0.79606      3.50799      6.93814         0.005861     -0.001237      0.001109
     -0.77289     -1.32136      7.80152        -0.004309      0.001688     -0.000247
     -0.55638     -1.02553     11.86478        -0.004686      0.000599     -0.000905
     -0.34276     -4.47529      4.77098         0.039859      0.023131     -0.004933
      0.66570     -3.50147      7.70953        -0.006344     -0.000129      0.002453
      0.81484      5.58480      6.64988        -0.005114      0.006027     -0.004036
      0.77639      1.14249      2.90946        -0.003331     -0.004005      0.000307
      0.89680     -1.82790      9.81026        -0.003581      0.003082     -0.000452
      0.86671      1.42845      6.88322        -0.005252     -0.007301      0.001944
      1.45825     -4.95223      9.80420        -0.005755     -0.003668     -0.000420
      1.90179     -1.20337      7.45850        -0.003181     -0.004302     -0.001473
      1.77684     -0.39274      4.86282         0.004460     -0.001617     -0.000171
     -2.12486      1.08869     12.19663        -0.000679      0.003657     -0.001655
      2.05222     -1.31768     12.15361        -0.004048     -0.002314      0.000220
     -1.77449      5.89096      7.25183        -0.004802     -0.005414      0.000030
      3.35999      1.16928      3.37869        -0.002109     -0.004011     -0.005711
      3.66321      0.89511      6.61172        -0.002911     -0.001506      0.003556
      4.49647      3.40594      6.94413        -0.005869     -0.000142     -0.003218
     -4.64958     -1.81924      8.16581        -0.006055     -0.003588     -0.000707
     -1.91354     -0.23411      8.19288        -0.007779      0.003061     -0.001319
     -1.90366     -0.28694     11.34825        -0.005181      0.005820     -0.003654
     -0.69794      5.04073      6.39589        -0.004821     -0.002796     -0.002243
     -0.58966      1.93265      6.48875        -0.004640     -0.002842     -0.000782
     -0.55608      1.96634      3.31557        -0.002865     -0.000721     -0.002076
      0.70254     -1.93026      8.20419        -0.009159      0.000305     -0.000015
      0.73108     -1.92586     11.41230        -0.008237      0.000543     -0.001337
      0.83675     -5.00812      8.31103        -0.007099     -0.001508     -0.001968
      2.02808      0.24263      3.39815        -0.003712     -0.005922     -0.003642
      4.89388      1.87891      6.46581        -0.007140     -0.001067      0.000211
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87931330 eV

  ML energy  without entropy=     -320.87931330  ML energy(sigma->0) =     -320.87931330

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.28504238 E(eV): -.32087931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1781  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30968   -14.24213   -13.90830     0.65620    -0.70706    -0.71721
  in kB     -28.49527   -28.36075   -27.69600     1.30670    -1.40799    -1.42820
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.495     -28.361     -27.696       1.307      -1.408      -1.428
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08314      0.23723      6.50824        -0.003093     -0.004780      0.001991
      0.64891     -3.90580      4.83089         0.035499      0.006872      0.004721
      1.83327     -3.18854      4.82245         0.038678      0.001113      0.016088
      1.64323     -2.03750      4.84707         0.008742      0.000548      0.002131
     -1.61419      3.44107      8.77154         0.011874     -0.000230      0.005474
      2.40633     -3.45930      5.72342         0.006836      0.001000      0.005981
     -5.07519     -1.72160      9.73460        -0.005587     -0.006298     -0.000677
     -4.24552     -3.35590      7.82192         0.000116     -0.000904     -0.002626
     -3.38367     -0.84436      7.88238        -0.004628      0.000521      0.003129
     -1.80210      0.17040      9.78046        -0.000321      0.004280     -0.001583
     -1.79504      1.37246      2.46514        -0.003149      0.001606     -0.000116
     -1.76585      1.14163      7.33232        -0.005927      0.000813     -0.002674
     -0.91181      1.81730      4.89572        -0.000753      0.001632     -0.000787
     -0.79599      3.50797      6.93815         0.005846     -0.001227      0.001102
     -0.77294     -1.32134      7.80152        -0.004299      0.001687     -0.000257
     -0.55643     -1.02553     11.86477        -0.004674      0.000591     -0.000889
     -0.34226     -4.47500      4.77092         0.039816      0.022976     -0.004953
      0.66562     -3.50147      7.70956        -0.006327     -0.000129      0.002439
      0.81478      5.58487      6.64983        -0.005108      0.006026     -0.004017
      0.77635      1.14244      2.90946        -0.003325     -0.003988      0.000312
      0.89676     -1.82786      9.81026        -0.003589      0.003068     -0.000451
      0.86665      1.42836      6.88325        -0.005242     -0.007278      0.001934
      1.45818     -4.95228      9.80420        -0.005758     -0.003660     -0.000418
      1.90175     -1.20343      7.45848        -0.003175     -0.004288     -0.001465
      1.77689     -0.39276      4.86282         0.004449     -0.001608     -0.000171
     -2.12487      1.08873     12.19661        -0.000664      0.003650     -0.001645
      2.05217     -1.31771     12.15361        -0.004032     -0.002306      0.000211
     -1.77455      5.89090      7.25183        -0.004804     -0.005402      0.000030
      3.35996      1.16923      3.37862        -0.002101     -0.004007     -0.005719
      3.66318      0.89509      6.61176        -0.002910     -0.001499      0.003564
      4.49639      3.40594      6.94409        -0.005849     -0.000140     -0.003201
     -4.64962     -1.81927      8.16581        -0.006036     -0.003566     -0.000703
     -1.91360     -0.23409      8.19287        -0.007751      0.003058     -0.001309
     -1.90369     -0.28690     11.34822        -0.005159      0.005804     -0.003631
     -0.69797      5.04071      6.39587        -0.004815     -0.002773     -0.002235
     -0.58969      1.93263      6.48874        -0.004636     -0.002824     -0.000778
     -0.55610      1.96634      3.31555        -0.002864     -0.000711     -0.002063
      0.70248     -1.93025      8.20419        -0.009143      0.000301     -0.000020
      0.73102     -1.92586     11.41229        -0.008215      0.000540     -0.001330
      0.83670     -5.00813      8.31102        -0.007082     -0.001504     -0.001973
      2.02805      0.24259      3.39812        -0.003708     -0.005904     -0.003635
      4.89383      1.87890      6.46581        -0.007130     -0.001063      0.000218
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87942870 eV

  ML energy  without entropy=     -320.87942870  ML energy(sigma->0) =     -320.87942870

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.28672597 E(eV): -.32087943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1782  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30963   -14.24164   -13.90756     0.65688    -0.70650    -0.71757
  in kB     -28.49517   -28.35978   -27.69452     1.30807    -1.40688    -1.42891
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.495     -28.360     -27.694       1.308      -1.407      -1.429
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08312      0.23720      6.50826        -0.003093     -0.004765      0.001988
      0.64950     -3.90568      4.83097         0.035426      0.006818      0.004687
      1.83391     -3.18852      4.82272         0.038572      0.001116      0.016035
      1.64382     -2.03746      4.84721         0.008710      0.000545      0.002120
     -1.61340      3.44105      8.77191         0.011847     -0.000226      0.005460
      2.40679     -3.45924      5.72382         0.006815      0.001006      0.005965
     -5.07526     -1.72168      9.73459        -0.005573     -0.006267     -0.000675
     -4.24552     -3.35591      7.82188         0.000118     -0.000896     -0.002609
     -3.38373     -0.84435      7.88242        -0.004614      0.000527      0.003125
     -1.80210      0.17046      9.78044        -0.000305      0.004261     -0.001573
     -1.79508      1.37248      2.46514        -0.003138      0.001606     -0.000120
     -1.76592      1.14164      7.33229        -0.005910      0.000821     -0.002653
     -0.91182      1.81732      4.89571        -0.000764      0.001628     -0.000782
     -0.79591      3.50796      6.93817         0.005830     -0.001216      0.001096
     -0.77300     -1.32132      7.80152        -0.004288      0.001685     -0.000266
     -0.55649     -1.02552     11.86476        -0.004662      0.000583     -0.000874
     -0.34177     -4.47470      4.77086         0.039772      0.022823     -0.004974
      0.66555     -3.50147      7.70959        -0.006310     -0.000129      0.002424
      0.81471      5.58495      6.64978        -0.005102      0.006025     -0.003999
      0.77631      1.14239      2.90947        -0.003318     -0.003971      0.000316
      0.89672     -1.82782      9.81025        -0.003596      0.003055     -0.000450
      0.86658      1.42827      6.88327        -0.005232     -0.007255      0.001924
      1.45811     -4.95232      9.80419        -0.005761     -0.003651     -0.000416
      1.90171     -1.20348      7.45846        -0.003169     -0.004274     -0.001456
      1.77695     -0.39278      4.86281         0.004437     -0.001600     -0.000171
     -2.12488      1.08878     12.19659        -0.000649      0.003644     -0.001636
      2.05212     -1.31774     12.15361        -0.004015     -0.002298      0.000202
     -1.77461      5.89083      7.25183        -0.004806     -0.005391      0.000031
      3.35993      1.16918      3.37855        -0.002093     -0.004003     -0.005726
      3.66314      0.89507      6.61180        -0.002908     -0.001491      0.003572
      4.49632      3.40594      6.94405        -0.005830     -0.000139     -0.003184
     -4.64967     -1.81929      8.16580        -0.006016     -0.003544     -0.000698
     -1.91365     -0.23407      8.19286        -0.007723      0.003055     -0.001299
     -1.90373     -0.28686     11.34819        -0.005137      0.005789     -0.003608
     -0.69801      5.04069      6.39586        -0.004810     -0.002751     -0.002227
     -0.58972      1.93260      6.48874        -0.004631     -0.002805     -0.000773
     -0.55612      1.96633      3.31554        -0.002862     -0.000702     -0.002050
      0.70241     -1.93025      8.20419        -0.009127      0.000297     -0.000025
      0.73096     -1.92586     11.41228        -0.008193      0.000537     -0.001323
      0.83665     -5.00814      8.31101        -0.007066     -0.001500     -0.001978
      2.02803      0.24255      3.39810        -0.003704     -0.005885     -0.003627
      4.89378      1.87889      6.46581        -0.007121     -0.001060      0.000226
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87954378 eV

  ML energy  without entropy=     -320.87954378  ML energy(sigma->0) =     -320.87954378

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.28840907 E(eV): -.32087954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1783  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30958   -14.24115   -13.90682     0.65756    -0.70594    -0.71793
  in kB     -28.49507   -28.35881   -27.69305     1.30942    -1.40576    -1.42963
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.495     -28.359     -27.693       1.309      -1.406      -1.430
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08309      0.23716      6.50827        -0.003093     -0.004751      0.001985
      0.65009     -3.90557      4.83105         0.035353      0.006765      0.004653
      1.83456     -3.18850      4.82299         0.038466      0.001118      0.015982
      1.64440     -2.03742      4.84735         0.008679      0.000543      0.002110
     -1.61262      3.44104      8.77227         0.011820     -0.000223      0.005446
      2.40724     -3.45917      5.72422         0.006794      0.001012      0.005949
     -5.07533     -1.72176      9.73458        -0.005559     -0.006236     -0.000673
     -4.24552     -3.35592      7.82185         0.000119     -0.000888     -0.002592
     -3.38378     -0.84435      7.88245        -0.004599      0.000533      0.003120
     -1.80211      0.17051      9.78042        -0.000289      0.004241     -0.001563
     -1.79512      1.37250      2.46513        -0.003127      0.001605     -0.000125
     -1.76600      1.14165      7.33226        -0.005893      0.000829     -0.002633
     -0.91183      1.81734      4.89570        -0.000774      0.001625     -0.000777
     -0.79584      3.50794      6.93818         0.005814     -0.001206      0.001089
     -0.77305     -1.32129      7.80152        -0.004277      0.001683     -0.000276
     -0.55655     -1.02551     11.86475        -0.004650      0.000575     -0.000859
     -0.34128     -4.47441      4.77080         0.039728      0.022670     -0.004994
      0.66547     -3.50147      7.70963        -0.006293     -0.000129      0.002410
      0.81465      5.58502      6.64973        -0.005096      0.006024     -0.003980
      0.77627      1.14234      2.90947        -0.003312     -0.003954      0.000321
      0.89667     -1.82778      9.81024        -0.003603      0.003041     -0.000450
      0.86652      1.42817      6.88329        -0.005222     -0.007232      0.001914
      1.45803     -4.95237      9.80419        -0.005763     -0.003642     -0.000414
      1.90168     -1.20353      7.45845        -0.003163     -0.004260     -0.001447
      1.77700     -0.39280      4.86281         0.004426     -0.001592     -0.000170
     -2.12489      1.08883     12.19657        -0.000634      0.003637     -0.001626
      2.05207     -1.31776     12.15362        -0.003999     -0.002290      0.000193
     -1.77466      5.89076      7.25183        -0.004808     -0.005379      0.000031
      3.35991      1.16913      3.37848        -0.002086     -0.003999     -0.005733
      3.66311      0.89506      6.61185        -0.002907     -0.001484      0.003580
      4.49625      3.40594      6.94401        -0.005810     -0.000138     -0.003167
     -4.64971     -1.81932      8.16580        -0.005997     -0.003523     -0.000694
     -1.91371     -0.23405      8.19286        -0.007695      0.003051     -0.001288
     -1.90377     -0.28682     11.34817        -0.005114      0.005773     -0.003585
     -0.69804      5.04067      6.39584        -0.004805     -0.002728     -0.002219
     -0.58976      1.93258      6.48873        -0.004626     -0.002787     -0.000769
     -0.55614      1.96633      3.31552        -0.002861     -0.000692     -0.002037
      0.70235     -1.93025      8.20419        -0.009111      0.000293     -0.000029
      0.73091     -1.92585     11.41227        -0.008172      0.000534     -0.001316
      0.83660     -5.00815      8.31099        -0.007049     -0.001497     -0.001982
      2.02800      0.24251      3.39807        -0.003700     -0.005867     -0.003620
      4.89373      1.87889      6.46581        -0.007112     -0.001056      0.000234
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87965853 eV

  ML energy  without entropy=     -320.87965853  ML energy(sigma->0) =     -320.87965853

      MLFF:  cpu time      0.0101: real time      0.0224
     LOOP+:  cpu time      0.0101: real time      0.0224

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.29009169 E(eV): -.32087966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1784  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30953   -14.24066   -13.90610     0.65824    -0.70538    -0.71828
  in kB     -28.49497   -28.35784   -27.69161     1.31077    -1.40465    -1.43034
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.495     -28.358     -27.692       1.311      -1.405      -1.430
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08307      0.23713      6.50829        -0.003093     -0.004737      0.001982
      0.65068     -3.90545      4.83113         0.035281      0.006713      0.004619
      1.83520     -3.18848      4.82326         0.038360      0.001120      0.015929
      1.64498     -2.03739      4.84749         0.008648      0.000540      0.002099
     -1.61183      3.44102      8.77263         0.011793     -0.000220      0.005432
      2.40770     -3.45911      5.72462         0.006773      0.001017      0.005933
     -5.07540     -1.72184      9.73457        -0.005545     -0.006206     -0.000671
     -4.24552     -3.35593      7.82182         0.000120     -0.000881     -0.002575
     -3.38384     -0.84434      7.88249        -0.004585      0.000539      0.003116
     -1.80211      0.17056      9.78040        -0.000273      0.004221     -0.001553
     -1.79516      1.37252      2.46513        -0.003116      0.001605     -0.000129
     -1.76607      1.14166      7.33222        -0.005876      0.000837     -0.002612
     -0.91184      1.81736      4.89569        -0.000785      0.001621     -0.000773
     -0.79577      3.50793      6.93819         0.005799     -0.001195      0.001082
     -0.77310     -1.32127      7.80151        -0.004267      0.001682     -0.000285
     -0.55661     -1.02550     11.86473        -0.004639      0.000567     -0.000844
     -0.34078     -4.47413      4.77074         0.039682      0.022518     -0.005013
      0.66539     -3.50147      7.70966        -0.006277     -0.000129      0.002395
      0.81459      5.58510      6.64968        -0.005089      0.006022     -0.003963
      0.77623      1.14229      2.90947        -0.003305     -0.003937      0.000326
      0.89663     -1.82775      9.81024        -0.003610      0.003028     -0.000449
      0.86645      1.42808      6.88332        -0.005212     -0.007209      0.001904
      1.45796     -4.95241      9.80418        -0.005766     -0.003634     -0.000412
      1.90164     -1.20359      7.45843        -0.003157     -0.004246     -0.001438
      1.77706     -0.39282      4.86281         0.004415     -0.001584     -0.000170
     -2.12490      1.08887     12.19655        -0.000619      0.003631     -0.001616
      2.05202     -1.31779     12.15362        -0.003983     -0.002282      0.000184
     -1.77472      5.89070      7.25183        -0.004810     -0.005367      0.000031
      3.35988      1.16908      3.37841        -0.002078     -0.003994     -0.005739
      3.66307      0.89504      6.61189        -0.002905     -0.001476      0.003588
      4.49617      3.40594      6.94397        -0.005790     -0.000136     -0.003150
     -4.64975     -1.81934      8.16579        -0.005978     -0.003501     -0.000690
     -1.91376     -0.23402      8.19285        -0.007667      0.003048     -0.001278
     -1.90380     -0.28678     11.34814        -0.005092      0.005757     -0.003562
     -0.69807      5.04065      6.39583        -0.004799     -0.002706     -0.002211
     -0.58979      1.93256      6.48873        -0.004621     -0.002768     -0.000764
     -0.55616      1.96632      3.31551        -0.002860     -0.000683     -0.002024
      0.70228     -1.93025      8.20419        -0.009095      0.000289     -0.000034
      0.73085     -1.92585     11.41226        -0.008150      0.000530     -0.001308
      0.83655     -5.00816      8.31098        -0.007032     -0.001493     -0.001987
      2.02798      0.24246      3.39805        -0.003697     -0.005849     -0.003612
      4.89368      1.87888      6.46582        -0.007102     -0.001052      0.000241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87977297 eV

  ML energy  without entropy=     -320.87977297  ML energy(sigma->0) =     -320.87977297

      MLFF:  cpu time      0.0113: real time      0.0120
     LOOP+:  cpu time      0.0113: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.29177382 E(eV): -.32087977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1785  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30948   -14.24018   -13.90538     0.65891    -0.70482    -0.71864
  in kB     -28.49488   -28.35687   -27.69017     1.31211    -1.40354    -1.43106
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.495     -28.357     -27.690       1.312      -1.404      -1.431
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08305      0.23709      6.50830        -0.003093     -0.004724      0.001979
      0.65127     -3.90534      4.83120         0.035209      0.006661      0.004585
      1.83584     -3.18847      4.82352         0.038255      0.001123      0.015876
      1.64557     -2.03735      4.84764         0.008617      0.000538      0.002089
     -1.61104      3.44100      8.77300         0.011767     -0.000216      0.005418
      2.40815     -3.45904      5.72501         0.006753      0.001022      0.005917
     -5.07547     -1.72192      9.73456        -0.005531     -0.006175     -0.000669
     -4.24552     -3.35594      7.82178         0.000121     -0.000873     -0.002558
     -3.38390     -0.84434      7.88253        -0.004571      0.000545      0.003112
     -1.80211      0.17062      9.78038        -0.000257      0.004202     -0.001543
     -1.79520      1.37254      2.46513        -0.003105      0.001605     -0.000133
     -1.76615      1.14167      7.33219        -0.005859      0.000845     -0.002591
     -0.91185      1.81738      4.89568        -0.000796      0.001617     -0.000768
     -0.79570      3.50791      6.93821         0.005783     -0.001185      0.001076
     -0.77316     -1.32125      7.80151        -0.004256      0.001680     -0.000294
     -0.55667     -1.02549     11.86472        -0.004627      0.000559     -0.000829
     -0.34029     -4.47384      4.77068         0.039636      0.022366     -0.005034
      0.66531     -3.50147      7.70969        -0.006260     -0.000130      0.002381
      0.81452      5.58517      6.64963        -0.005083      0.006020     -0.003944
      0.77619      1.14224      2.90948        -0.003298     -0.003920      0.000331
      0.89658     -1.82771      9.81023        -0.003617      0.003014     -0.000448
      0.86639      1.42799      6.88334        -0.005202     -0.007185      0.001894
      1.45789     -4.95246      9.80418        -0.005768     -0.003625     -0.000411
      1.90160     -1.20364      7.45841        -0.003151     -0.004232     -0.001429
      1.77711     -0.39284      4.86281         0.004404     -0.001576     -0.000169
     -2.12490      1.08892     12.19653        -0.000605      0.003624     -0.001606
      2.05197     -1.31782     12.15362        -0.003966     -0.002274      0.000175
     -1.77478      5.89063      7.25183        -0.004811     -0.005356      0.000031
      3.35985      1.16903      3.37834        -0.002070     -0.003990     -0.005746
      3.66303      0.89502      6.61193        -0.002903     -0.001469      0.003595
      4.49610      3.40594      6.94393        -0.005771     -0.000135     -0.003133
     -4.64980     -1.81937      8.16579        -0.005959     -0.003479     -0.000686
     -1.91382     -0.23400      8.19284        -0.007639      0.003044     -0.001268
     -1.90384     -0.28674     11.34812        -0.005070      0.005742     -0.003539
     -0.69811      5.04063      6.39581        -0.004794     -0.002684     -0.002203
     -0.58982      1.93254      6.48872        -0.004615     -0.002750     -0.000760
     -0.55618      1.96632      3.31549        -0.002859     -0.000673     -0.002011
      0.70222     -1.93025      8.20419        -0.009079      0.000285     -0.000039
      0.73079     -1.92584     11.41225        -0.008128      0.000527     -0.001301
      0.83650     -5.00817      8.31097        -0.007016     -0.001489     -0.001992
      2.02795      0.24242      3.39802        -0.003693     -0.005831     -0.003605
      4.89363      1.87887      6.46582        -0.007093     -0.001049      0.000249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.87988708 eV

  ML energy  without entropy=     -320.87988708  ML energy(sigma->0) =     -320.87988708

      MLFF:  cpu time      0.0101: real time      0.0183
     LOOP+:  cpu time      0.0101: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.29345546 E(eV): -.32087989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1786  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30943   -14.23969   -13.90466     0.65958    -0.70426    -0.71901
  in kB     -28.49478   -28.35590   -27.68875     1.31344    -1.40242    -1.43178
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.494     -28.356     -27.689       1.314      -1.402      -1.432
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08303      0.23706      6.50831        -0.003092     -0.004710      0.001976
      0.65186     -3.90522      4.83128         0.035137      0.006609      0.004551
      1.83648     -3.18845      4.82379         0.038150      0.001124      0.015823
      1.64615     -2.03731      4.84778         0.008586      0.000535      0.002079
     -1.61025      3.44099      8.77336         0.011740     -0.000213      0.005405
      2.40861     -3.45897      5.72541         0.006732      0.001028      0.005901
     -5.07554     -1.72200      9.73455        -0.005517     -0.006145     -0.000667
     -4.24552     -3.35596      7.82175         0.000123     -0.000866     -0.002541
     -3.38396     -0.84433      7.88257        -0.004556      0.000551      0.003108
     -1.80212      0.17067      9.78036        -0.000241      0.004182     -0.001534
     -1.79524      1.37256      2.46513        -0.003095      0.001604     -0.000137
     -1.76622      1.14168      7.33216        -0.005842      0.000853     -0.002570
     -0.91185      1.81740      4.89567        -0.000807      0.001613     -0.000763
     -0.79562      3.50790      6.93822         0.005768     -0.001175      0.001069
     -0.77321     -1.32123      7.80151        -0.004246      0.001678     -0.000304
     -0.55673     -1.02549     11.86471        -0.004615      0.000551     -0.000814
     -0.33979     -4.47355      4.77062         0.039591      0.022215     -0.005054
      0.66523     -3.50148      7.70972        -0.006243     -0.000130      0.002367
      0.81446      5.58525      6.64958        -0.005077      0.006018     -0.003926
      0.77614      1.14219      2.90948        -0.003292     -0.003903      0.000336
      0.89654     -1.82767      9.81023        -0.003624      0.003001     -0.000447
      0.86632      1.42790      6.88337        -0.005192     -0.007162      0.001884
      1.45782     -4.95250      9.80417        -0.005771     -0.003616     -0.000409
      1.90156     -1.20369      7.45839        -0.003145     -0.004217     -0.001419
      1.77717     -0.39286      4.86281         0.004393     -0.001568     -0.000168
     -2.12491      1.08896     12.19651        -0.000590      0.003617     -0.001597
      2.05192     -1.31785     12.15363        -0.003950     -0.002266      0.000166
     -1.77484      5.89056      7.25183        -0.004813     -0.005344      0.000032
      3.35983      1.16898      3.37827        -0.002063     -0.003986     -0.005752
      3.66300      0.89500      6.61198        -0.002901     -0.001461      0.003603
      4.49603      3.40593      6.94389        -0.005751     -0.000133     -0.003117
     -4.64984     -1.81940      8.16578        -0.005941     -0.003458     -0.000682
     -1.91387     -0.23398      8.19283        -0.007611      0.003041     -0.001258
     -1.90388     -0.28670     11.34809        -0.005048      0.005726     -0.003516
     -0.69814      5.04061      6.39579        -0.004789     -0.002662     -0.002195
     -0.58986      1.93252      6.48872        -0.004610     -0.002731     -0.000755
     -0.55620      1.96631      3.31548        -0.002857     -0.000664     -0.001998
      0.70215     -1.93024      8.20419        -0.009063      0.000281     -0.000044
      0.73073     -1.92584     11.41224        -0.008106      0.000524     -0.001294
      0.83645     -5.00818      8.31095        -0.006999     -0.001485     -0.001996
      2.02792      0.24238      3.39799        -0.003689     -0.005813     -0.003597
      4.89358      1.87886      6.46582        -0.007083     -0.001045      0.000256
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88000087 eV

  ML energy  without entropy=     -320.88000087  ML energy(sigma->0) =     -320.88000087

      MLFF:  cpu time      0.0112: real time      0.0121
     LOOP+:  cpu time      0.0112: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.29513663 E(eV): -.32088000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1787  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30939   -14.23920   -13.90395     0.66024    -0.70370    -0.71937
  in kB     -28.49469   -28.35492   -27.68734     1.31476    -1.40131    -1.43250
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.494     -28.355     -27.687       1.315      -1.401      -1.432
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08300      0.23702      6.50833        -0.003092     -0.004696      0.001972
      0.65245     -3.90511      4.83136         0.035065      0.006557      0.004517
      1.83712     -3.18843      4.82406         0.038045      0.001126      0.015770
      1.64673     -2.03728      4.84792         0.008556      0.000533      0.002069
     -1.60946      3.44097      8.77373         0.011713     -0.000210      0.005391
      2.40906     -3.45891      5.72581         0.006712      0.001033      0.005885
     -5.07561     -1.72207      9.73454        -0.005503     -0.006115     -0.000665
     -4.24551     -3.35597      7.82172         0.000124     -0.000859     -0.002524
     -3.38401     -0.84432      7.88261        -0.004542      0.000557      0.003104
     -1.80212      0.17072      9.78034        -0.000226      0.004162     -0.001524
     -1.79528      1.37258      2.46513        -0.003084      0.001604     -0.000141
     -1.76629      1.14169      7.33212        -0.005825      0.000861     -0.002550
     -0.91186      1.81742      4.89567        -0.000817      0.001609     -0.000759
     -0.79555      3.50788      6.93823         0.005752     -0.001164      0.001063
     -0.77326     -1.32121      7.80150        -0.004236      0.001677     -0.000313
     -0.55678     -1.02548     11.86470        -0.004603      0.000543     -0.000799
     -0.33929     -4.47327      4.77056         0.039545      0.022066     -0.005075
      0.66515     -3.50148      7.70975        -0.006226     -0.000130      0.002352
      0.81440      5.58532      6.64953        -0.005071      0.006016     -0.003907
      0.77610      1.14214      2.90949        -0.003285     -0.003886      0.000340
      0.89649     -1.82763      9.81022        -0.003631      0.002987     -0.000446
      0.86626      1.42781      6.88339        -0.005181     -0.007139      0.001874
      1.45775     -4.95255      9.80417        -0.005773     -0.003607     -0.000407
      1.90152     -1.20375      7.45837        -0.003139     -0.004203     -0.001410
      1.77722     -0.39288      4.86280         0.004382     -0.001560     -0.000168
     -2.12492      1.08901     12.19649        -0.000576      0.003611     -0.001587
      2.05187     -1.31788     12.15363        -0.003934     -0.002259      0.000157
     -1.77490      5.89049      7.25183        -0.004814     -0.005332      0.000032
      3.35980      1.16893      3.37820        -0.002055     -0.003982     -0.005757
      3.66296      0.89498      6.61202        -0.002899     -0.001454      0.003610
      4.49596      3.40593      6.94385        -0.005732     -0.000132     -0.003100
     -4.64988     -1.81942      8.16578        -0.005922     -0.003436     -0.000678
     -1.91393     -0.23396      8.19282        -0.007583      0.003037     -0.001248
     -1.90391     -0.28665     11.34807        -0.005027      0.005710     -0.003493
     -0.69818      5.04059      6.39578        -0.004783     -0.002640     -0.002187
     -0.58989      1.93250      6.48871        -0.004605     -0.002713     -0.000751
     -0.55622      1.96631      3.31546        -0.002856     -0.000655     -0.001985
      0.70209     -1.93024      8.20419        -0.009046      0.000278     -0.000049
      0.73067     -1.92584     11.41223        -0.008085      0.000521     -0.001287
      0.83640     -5.00819      8.31094        -0.006983     -0.001481     -0.002001
      2.02790      0.24234      3.39797        -0.003685     -0.005795     -0.003589
      4.89353      1.87886      6.46582        -0.007073     -0.001041      0.000263
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88011435 eV

  ML energy  without entropy=     -320.88011435  ML energy(sigma->0) =     -320.88011435

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.29681731 E(eV): -.32088011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1788  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30934   -14.23871   -13.90325     0.66090    -0.70315    -0.71973
  in kB     -28.49460   -28.35395   -27.68595     1.31607    -1.40019    -1.43322
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.494     -28.354     -27.686       1.316      -1.400      -1.433
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08298      0.23699      6.50834        -0.003092     -0.004682      0.001969
      0.65303     -3.90500      4.83144         0.034992      0.006505      0.004484
      1.83777     -3.18841      4.82432         0.037941      0.001127      0.015717
      1.64731     -2.03724      4.84806         0.008525      0.000531      0.002059
     -1.60867      3.44096      8.77409         0.011687     -0.000206      0.005377
      2.40951     -3.45884      5.72621         0.006691      0.001038      0.005869
     -5.07568     -1.72215      9.73454        -0.005490     -0.006084     -0.000663
     -4.24551     -3.35598      7.82169         0.000125     -0.000851     -0.002508
     -3.38407     -0.84432      7.88265        -0.004528      0.000563      0.003100
     -1.80213      0.17078      9.78032        -0.000210      0.004143     -0.001514
     -1.79532      1.37260      2.46513        -0.003073      0.001603     -0.000145
     -1.76637      1.14170      7.33209        -0.005808      0.000869     -0.002529
     -0.91187      1.81744      4.89566        -0.000828      0.001606     -0.000754
     -0.79548      3.50787      6.93825         0.005736     -0.001154      0.001057
     -0.77332     -1.32119      7.80150        -0.004225      0.001675     -0.000322
     -0.55684     -1.02547     11.86469        -0.004591      0.000535     -0.000784
     -0.33880     -4.47298      4.77049         0.039499      0.021917     -0.005095
      0.66507     -3.50148      7.70978        -0.006209     -0.000130      0.002338
      0.81433      5.58540      6.64948        -0.005065      0.006014     -0.003889
      0.77606      1.14209      2.90949        -0.003278     -0.003869      0.000345
      0.89645     -1.82759      9.81022        -0.003638      0.002974     -0.000445
      0.86619      1.42772      6.88342        -0.005171     -0.007116      0.001864
      1.45768     -4.95259      9.80416        -0.005775     -0.003598     -0.000405
      1.90148     -1.20380      7.45835        -0.003133     -0.004189     -0.001401
      1.77728     -0.39290      4.86280         0.004371     -0.001552     -0.000167
     -2.12493      1.08905     12.19647        -0.000562      0.003604     -0.001578
      2.05182     -1.31791     12.15363        -0.003918     -0.002251      0.000148
     -1.77496      5.89043      7.25183        -0.004815     -0.005320      0.000032
      3.35978      1.16888      3.37813        -0.002048     -0.003977     -0.005763
      3.66293      0.89496      6.61207        -0.002897     -0.001447      0.003617
      4.49588      3.40593      6.94381        -0.005712     -0.000131     -0.003083
     -4.64992     -1.81945      8.16577        -0.005903     -0.003415     -0.000674
     -1.91398     -0.23394      8.19281        -0.007555      0.003034     -0.001238
     -1.90395     -0.28661     11.34804        -0.005005      0.005695     -0.003470
     -0.69821      5.04057      6.39576        -0.004778     -0.002619     -0.002179
     -0.58992      1.93248      6.48871        -0.004600     -0.002695     -0.000746
     -0.55624      1.96630      3.31545        -0.002855     -0.000645     -0.001973
      0.70202     -1.93024      8.20419        -0.009030      0.000274     -0.000053
      0.73061     -1.92583     11.41222        -0.008063      0.000518     -0.001280
      0.83635     -5.00820      8.31092        -0.006967     -0.001478     -0.002005
      2.02787      0.24230      3.39794        -0.003681     -0.005778     -0.003580
      4.89348      1.87885      6.46582        -0.007064     -0.001037      0.000270
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88022751 eV

  ML energy  without entropy=     -320.88022751  ML energy(sigma->0) =     -320.88022751

      MLFF:  cpu time      0.0104: real time      0.0134
     LOOP+:  cpu time      0.0104: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.29849751 E(eV): -.32088023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1789  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30930   -14.23822   -13.90256     0.66156    -0.70259    -0.72009
  in kB     -28.49452   -28.35298   -27.68457     1.31738    -1.39908    -1.43394
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.494     -28.353     -27.685       1.317      -1.399      -1.434
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08296      0.23695      6.50836        -0.003091     -0.004668      0.001966
      0.65362     -3.90488      4.83152         0.034920      0.006454      0.004450
      1.83841     -3.18839      4.82459         0.037837      0.001129      0.015664
      1.64788     -2.03721      4.84820         0.008495      0.000528      0.002049
     -1.60788      3.44094      8.77445         0.011660     -0.000203      0.005363
      2.40997     -3.45877      5.72660         0.006671      0.001043      0.005853
     -5.07575     -1.72223      9.73453        -0.005476     -0.006054     -0.000661
     -4.24551     -3.35599      7.82165         0.000126     -0.000844     -0.002491
     -3.38413     -0.84431      7.88269        -0.004514      0.000568      0.003095
     -1.80213      0.17083      9.78030        -0.000195      0.004123     -0.001504
     -1.79536      1.37262      2.46513        -0.003062      0.001603     -0.000149
     -1.76644      1.14171      7.33206        -0.005791      0.000877     -0.002509
     -0.91188      1.81746      4.89565        -0.000839      0.001602     -0.000749
     -0.79540      3.50785      6.93826         0.005721     -0.001144      0.001050
     -0.77337     -1.32117      7.80150        -0.004215      0.001673     -0.000331
     -0.55690     -1.02547     11.86468        -0.004580      0.000528     -0.000769
     -0.33830     -4.47270      4.77043         0.039453      0.021769     -0.005115
      0.66499     -3.50148      7.70981        -0.006193     -0.000130      0.002324
      0.81427      5.58547      6.64943        -0.005059      0.006012     -0.003871
      0.77602      1.14204      2.90949        -0.003272     -0.003852      0.000350
      0.89640     -1.82756      9.81021        -0.003644      0.002960     -0.000444
      0.86613      1.42763      6.88344        -0.005160     -0.007092      0.001853
      1.45760     -4.95264      9.80416        -0.005776     -0.003589     -0.000403
      1.90144     -1.20385      7.45834        -0.003127     -0.004175     -0.001392
      1.77734     -0.39292      4.86280         0.004360     -0.001545     -0.000167
     -2.12494      1.08910     12.19645        -0.000548      0.003597     -0.001568
      2.05177     -1.31794     12.15363        -0.003902     -0.002243      0.000139
     -1.77502      5.89036      7.25183        -0.004816     -0.005308      0.000032
      3.35975      1.16883      3.37806        -0.002040     -0.003973     -0.005768
      3.66289      0.89494      6.61211        -0.002895     -0.001439      0.003624
      4.49581      3.40593      6.94377        -0.005693     -0.000129     -0.003066
     -4.64997     -1.81947      8.16577        -0.005884     -0.003393     -0.000670
     -1.91404     -0.23392      8.19280        -0.007527      0.003030     -0.001228
     -1.90399     -0.28657     11.34801        -0.004983      0.005679     -0.003448
     -0.69825      5.04055      6.39575        -0.004773     -0.002597     -0.002171
     -0.58995      1.93246      6.48870        -0.004595     -0.002677     -0.000742
     -0.55626      1.96630      3.31543        -0.002854     -0.000636     -0.001960
      0.70196     -1.93024      8.20419        -0.009014      0.000270     -0.000058
      0.73056     -1.92583     11.41221        -0.008042      0.000515     -0.001273
      0.83630     -5.00821      8.31091        -0.006950     -0.001474     -0.002009
      2.02784      0.24225      3.39792        -0.003677     -0.005760     -0.003572
      4.89342      1.87884      6.46582        -0.007054     -0.001034      0.000277
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88034036 eV

  ML energy  without entropy=     -320.88034036  ML energy(sigma->0) =     -320.88034036

      MLFF:  cpu time      0.0113: real time      0.0120
     LOOP+:  cpu time      0.0113: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.30017723 E(eV): -.32088034E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1790  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30926   -14.23774   -13.90188     0.66221    -0.70203    -0.72045
  in kB     -28.49443   -28.35201   -27.68321     1.31867    -1.39797    -1.43466
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.494     -28.352     -27.683       1.319      -1.398      -1.435
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08293      0.23692      6.50837        -0.003090     -0.004654      0.001963
      0.65421     -3.90477      4.83159         0.034847      0.006403      0.004416
      1.83905     -3.18837      4.82486         0.037733      0.001130      0.015612
      1.64846     -2.03717      4.84834         0.008464      0.000526      0.002039
     -1.60709      3.44093      8.77482         0.011633     -0.000200      0.005349
      2.41042     -3.45870      5.72700         0.006651      0.001047      0.005837
     -5.07582     -1.72231      9.73452        -0.005462     -0.006025     -0.000659
     -4.24551     -3.35600      7.82162         0.000127     -0.000836     -0.002474
     -3.38419     -0.84430      7.88273        -0.004499      0.000574      0.003091
     -1.80213      0.17088      9.78028        -0.000180      0.004103     -0.001494
     -1.79539      1.37264      2.46512        -0.003052      0.001603     -0.000153
     -1.76651      1.14172      7.33202        -0.005774      0.000884     -0.002488
     -0.91189      1.81748      4.89564        -0.000849      0.001598     -0.000745
     -0.79533      3.50784      6.93827         0.005705     -0.001134      0.001044
     -0.77342     -1.32115      7.80149        -0.004204      0.001671     -0.000340
     -0.55696     -1.02546     11.86467        -0.004568      0.000520     -0.000754
     -0.33780     -4.47242      4.77037         0.039406      0.021622     -0.005136
      0.66492     -3.50148      7.70984        -0.006176     -0.000131      0.002309
      0.81421      5.58555      6.64938        -0.005053      0.006010     -0.003852
      0.77598      1.14199      2.90950        -0.003265     -0.003835      0.000355
      0.89636     -1.82752      9.81020        -0.003651      0.002947     -0.000443
      0.86606      1.42754      6.88346        -0.005150     -0.007069      0.001843
      1.45753     -4.95269      9.80415        -0.005778     -0.003579     -0.000401
      1.90140     -1.20391      7.45832        -0.003121     -0.004161     -0.001382
      1.77739     -0.39294      4.86280         0.004349     -0.001537     -0.000166
     -2.12494      1.08914     12.19643        -0.000535      0.003590     -0.001559
      2.05172     -1.31796     12.15364        -0.003886     -0.002235      0.000130
     -1.77508      5.89029      7.25183        -0.004817     -0.005296      0.000033
      3.35972      1.16878      3.37798        -0.002033     -0.003968     -0.005773
      3.66285      0.89493      6.61216        -0.002893     -0.001432      0.003630
      4.49574      3.40593      6.94373        -0.005674     -0.000128     -0.003050
     -4.65001     -1.81950      8.16576        -0.005866     -0.003372     -0.000666
     -1.91409     -0.23389      8.19279        -0.007500      0.003026     -0.001218
     -1.90402     -0.28653     11.34799        -0.004962      0.005663     -0.003425
     -0.69828      5.04054      6.39573        -0.004768     -0.002576     -0.002163
     -0.58999      1.93244      6.48869        -0.004589     -0.002659     -0.000738
     -0.55628      1.96629      3.31542        -0.002852     -0.000627     -0.001947
      0.70189     -1.93023      8.20419        -0.008997      0.000266     -0.000063
      0.73050     -1.92583     11.41221        -0.008021      0.000512     -0.001266
      0.83625     -5.00823      8.31090        -0.006934     -0.001470     -0.002013
      2.02782      0.24221      3.39789        -0.003673     -0.005742     -0.003564
      4.89337      1.87883      6.46583        -0.007044     -0.001030      0.000284
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88045289 eV

  ML energy  without entropy=     -320.88045289  ML energy(sigma->0) =     -320.88045289

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.30185647 E(eV): -.32088045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1791  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30922   -14.23725   -13.90120     0.66286    -0.70147    -0.72081
  in kB     -28.49435   -28.35104   -27.68186     1.31996    -1.39685    -1.43538
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.494     -28.351     -27.682       1.320      -1.397      -1.435
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08291      0.23688      6.50839        -0.003090     -0.004641      0.001959
      0.65480     -3.90466      4.83167         0.034775      0.006352      0.004383
      1.83969     -3.18835      4.82512         0.037629      0.001131      0.015559
      1.64904     -2.03713      4.84848         0.008434      0.000524      0.002029
     -1.60630      3.44092      8.77518         0.011607     -0.000197      0.005335
      2.41087     -3.45863      5.72740         0.006631      0.001052      0.005821
     -1.10145      5.16139      4.83327        -0.005448     -0.005995     -0.000657
     -4.24551     -3.35601      7.82159         0.000128     -0.000829     -0.002458
     -3.38424     -0.84430      7.88277        -0.004485      0.000580      0.003087
     -1.80214      0.17094      9.78026        -0.000165      0.004084     -0.001485
     -1.79543      1.37266      2.46512        -0.003041      0.001602     -0.000157
     -1.76659      1.14173      7.33199        -0.005757      0.000892     -0.002468
     -0.91190      1.81750      4.89563        -0.000860      0.001594     -0.000740
     -0.79526      3.50782      6.93829         0.005689     -0.001124      0.001037
     -0.77348     -1.32113      7.80149        -0.004194      0.001670     -0.000349
     -0.55702     -1.02545     11.86466        -0.004556      0.000512     -0.000740
     -0.33730     -4.47214      4.77030         0.039359      0.021476     -0.005156
      0.66484     -3.50148      7.70987        -0.006159     -0.000131      0.002295
      0.81414      5.58562      6.64933        -0.005047      0.006008     -0.003834
      0.77594      1.14194      2.90950        -0.003258     -0.003818      0.000360
      0.89631     -1.82748      9.81020        -0.003658      0.002933     -0.000442
      0.86600      1.42745      6.88349        -0.005139     -0.007046      0.001833
      1.45746     -4.95273      9.80414        -0.005780     -0.003570     -0.000399
      1.90136     -1.20396      7.45830        -0.003115     -0.004146     -0.001373
      1.77745     -0.39296      4.86280         0.004338     -0.001530     -0.000165
     -2.12495      1.08919     12.19641        -0.000521      0.003583     -0.001550
      2.05167     -1.31799     12.15364        -0.003870     -0.002227      0.000121
     -1.77515      5.89022      7.25183        -0.004818     -0.005284      0.000033
      3.35970      1.16873      3.37791        -0.002025     -0.003963     -0.005777
      3.66282      0.89491      6.61220        -0.002891     -0.001425      0.003637
      4.49566      3.40593      6.94369        -0.005655     -0.000127     -0.003033
     -4.65005     -1.81952      8.16576        -0.005847     -0.003351     -0.000662
     -1.91414     -0.23387      8.19278        -0.007472      0.003023     -0.001208
     -1.90406     -0.28649     11.34796        -0.004940      0.005647     -0.003402
     -0.69831      5.04052      6.39572        -0.004762     -0.002554     -0.002155
     -0.59002      1.93242      6.48869        -0.004584     -0.002641     -0.000733
     -0.55630      1.96629      3.31540        -0.002851     -0.000618     -0.001934
      0.70183     -1.93023      8.20419        -0.008981      0.000262     -0.000067
      0.73044     -1.92582     11.41220        -0.007999      0.000508     -0.001259
      0.83620     -5.00824      8.31088        -0.006918     -0.001466     -0.002018
      2.02779      0.24217      3.39786        -0.003669     -0.005724     -0.003555
      4.89332      1.87883      6.46583        -0.007034     -0.001026      0.000291
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88056510 eV

  ML energy  without entropy=     -320.88056510  ML energy(sigma->0) =     -320.88056510

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.30353524 E(eV): -.32088057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1792  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30918   -14.23676   -13.90053     0.66350    -0.70091    -0.72118
  in kB     -28.49427   -28.35007   -27.68053     1.32124    -1.39574    -1.43610
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.494     -28.350     -27.680       1.321      -1.396      -1.436
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08289      0.23685      6.50840        -0.003089     -0.004627      0.001956
      0.65539     -3.90455      4.83175         0.034703      0.006302      0.004350
      1.84033     -3.18834      4.82539         0.037526      0.001132      0.015507
      1.64962     -2.03710      4.84862         0.008404      0.000521      0.002019
     -1.60551      3.44090      8.77554         0.011580     -0.000194      0.005321
      2.41132     -3.45856      5.72779         0.006610      0.001057      0.005805
     -1.10152      5.16131      4.83326        -0.005435     -0.005965     -0.000655
     -4.24551     -3.35602      7.82156         0.000129     -0.000822     -0.002441
     -3.38430     -0.84429      7.88281        -0.004471      0.000586      0.003082
     -1.80214      0.17099      9.78025        -0.000150      0.004064     -0.001475
     -1.79547      1.37268      2.46512        -0.003030      0.001601     -0.000161
     -1.76666      1.14175      7.33196        -0.005740      0.000899     -0.002448
     -0.91191      1.81753      4.89562        -0.000870      0.001590     -0.000736
     -0.79519      3.50781      6.93830         0.005674     -0.001114      0.001031
     -0.77353     -1.32110      7.80149        -0.004183      0.001668     -0.000358
     -0.55708     -1.02545     11.86465        -0.004544      0.000505     -0.000725
     -0.33680     -4.47186      4.77024         0.039312      0.021330     -0.005176
      0.66476     -3.50149      7.70990        -0.006143     -0.000131      0.002281
      0.81408      5.58570      6.64928        -0.005040      0.006005     -0.003816
      0.77589      1.14190      2.90951        -0.003251     -0.003801      0.000366
      0.89627     -1.82744      9.81019        -0.003664      0.002919     -0.000441
      0.86593      1.42736      6.88351        -0.005129     -0.007022      0.001822
      1.45739     -4.95278      9.80414        -0.005781     -0.003561     -0.000398
      1.90132     -1.20401      7.45828        -0.003109     -0.004132     -0.001364
      1.77750     -0.39298      4.86279         0.004327     -0.001523     -0.000165
     -2.12496      1.08923     12.19639        -0.000508      0.003576     -0.001540
      2.05162     -1.31802     12.15364        -0.003854     -0.002219      0.000112
     -1.77521      5.89016      7.25183        -0.004819     -0.005272      0.000033
      3.35967      1.16868      3.37784        -0.002018     -0.003959     -0.005781
      3.66278      0.89489      6.61225        -0.002889     -0.001418      0.003643
      4.49559      3.40592      6.94365        -0.005635     -0.000125     -0.003016
     -4.65010     -1.81955      8.16575        -0.005829     -0.003330     -0.000659
     -1.91420     -0.23385      8.19277        -0.007445      0.003019     -0.001198
     -1.90410     -0.28645     11.34794        -0.004919      0.005632     -0.003380
     -0.69835      5.04050      6.39570        -0.004757     -0.002533     -0.002148
     -0.59005      1.93241      6.48868        -0.004578     -0.002623     -0.000729
     -0.55632      1.96628      3.31539        -0.002850     -0.000609     -0.001921
      0.70176     -1.93023      8.20419        -0.008965      0.000258     -0.000072
      0.73038     -1.92582     11.41219        -0.007978      0.000505     -0.001252
      0.83615     -5.00825      8.31087        -0.006901     -0.001462     -0.002022
      2.02776      0.24213      3.39784        -0.003664     -0.005707     -0.003547
      4.89327      1.87882      6.46583        -0.007024     -0.001022      0.000298
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88067700 eV

  ML energy  without entropy=     -320.88067700  ML energy(sigma->0) =     -320.88067700

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.30521353 E(eV): -.32088068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1793  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30914   -14.23627   -13.89987     0.66414    -0.70035    -0.72154
  in kB     -28.49419   -28.34910   -27.67921     1.32251    -1.39463    -1.43682
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.494     -28.349     -27.679       1.323      -1.395      -1.437
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08286      0.23681      6.50842        -0.003088     -0.004613      0.001953
      0.65598     -3.90444      4.83182         0.034631      0.006252      0.004316
      1.84097     -3.18832      4.82565         0.037423      0.001133      0.015455
      1.65019     -2.03706      4.84876         0.008374      0.000518      0.002009
     -1.60472      3.44089      8.77591         0.011554     -0.000191      0.005307
      2.41178     -3.45849      5.72819         0.006590      0.001061      0.005789
     -1.10159      5.16124      4.83325        -0.005421     -0.005936     -0.000654
     -4.24550     -3.35603      7.82153         0.000130     -0.000815     -0.002425
     -3.38436     -0.84428      7.88285        -0.004457      0.000591      0.003078
     -1.80214      0.17104      9.78023        -0.000135      0.004045     -0.001465
     -1.79551      1.37270      2.46512        -0.003020      0.001601     -0.000165
     -1.76674      1.14176      7.33193        -0.005723      0.000907     -0.002428
     -0.91192      1.81755      4.89561        -0.000881      0.001586     -0.000731
     -0.79511      3.50779      6.93832         0.005658     -0.001104      0.001025
     -0.77358     -1.32108      7.80148        -0.004173      0.001666     -0.000367
     -0.55713     -1.02544     11.86464        -0.004533      0.000497     -0.000711
     -0.33630     -4.47158      4.77018         0.039264      0.021186     -0.005197
      0.66468     -3.50149      7.70993        -0.006126     -0.000131      0.002267
      0.81401      5.58578      6.64923        -0.005034      0.006003     -0.003798
      0.77585      1.14185      2.90951        -0.003245     -0.003784      0.000371
      0.89622     -1.82740      9.81019        -0.003671      0.002906     -0.000441
      0.86586      1.42727      6.88353        -0.005118     -0.006999      0.001812
      1.45731     -4.95282      9.80413        -0.005782     -0.003551     -0.000396
      1.90128     -1.20407      7.45826        -0.003103     -0.004118     -0.001354
      1.77756     -0.39300      4.86279         0.004316     -0.001516     -0.000164
     -2.12497      1.08928     12.19637        -0.000495      0.003569     -0.001531
      2.05157     -1.31805     12.15364        -0.003839     -0.002211      0.000104
     -1.77527      5.89009      7.25183        -0.004820     -0.005260      0.000033
      3.35965      1.16863      3.37777        -0.002011     -0.003954     -0.005785
      3.66274      0.89487      6.61229        -0.002887     -0.001410      0.003649
      4.49552      3.40592      6.94361        -0.005616     -0.000124     -0.003000
     -4.65014     -1.81957      8.16575        -0.005811     -0.003309     -0.000655
     -1.91425     -0.23383      8.19276        -0.007418      0.003015     -0.001189
     -1.90413     -0.28641     11.34791        -0.004898      0.005616     -0.003358
     -0.69838      5.04048      6.39568        -0.004752     -0.002512     -0.002140
     -0.59009      1.93239      6.48868        -0.004573     -0.002605     -0.000725
     -0.55634      1.96628      3.31538        -0.002849     -0.000600     -0.001909
      0.70170     -1.93023      8.20418        -0.008948      0.000254     -0.000077
      0.73032     -1.92581     11.41218        -0.007957      0.000502     -0.001245
      0.83610     -5.00826      8.31085        -0.006885     -0.001458     -0.002025
      2.02774      0.24209      3.39781        -0.003660     -0.005689     -0.003538
      4.89322      1.87881      6.46583        -0.007014     -0.001018      0.000305
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88078859 eV

  ML energy  without entropy=     -320.88078859  ML energy(sigma->0) =     -320.88078859

      MLFF:  cpu time      0.0111: real time      0.0185
     LOOP+:  cpu time      0.0111: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.30689135 E(eV): -.32088079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1794  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30910   -14.23579   -13.89922     0.66477    -0.69979    -0.72190
  in kB     -28.49412   -28.34813   -27.67791     1.32378    -1.39352    -1.43754
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.494     -28.348     -27.678       1.324      -1.394      -1.437
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08284      0.23678      6.50843        -0.003087     -0.004599      0.001949
      0.65658     -3.90433      4.83190         0.034559      0.006202      0.004283
      1.84161     -3.18830      4.82592         0.037320      0.001134      0.015402
      1.65077     -2.03703      4.84890         0.008345      0.000516      0.001999
     -1.60394      3.44087      8.77627         0.011528     -0.000187      0.005293
      2.41223     -3.45842      5.72859         0.006570      0.001065      0.005773
     -1.10166      5.16116      4.83324        -0.005408     -0.005906     -0.000652
     -4.24550     -3.35604      7.82149         0.000131     -0.000808     -0.002408
     -3.38442     -0.84427      7.88288        -0.004443      0.000597      0.003074
     -1.80214      0.17109      9.78021        -0.000120      0.004025     -0.001456
     -1.79555      1.37272      2.46512        -0.003009      0.001600     -0.000169
     -1.76681      1.14177      7.33190        -0.005706      0.000914     -0.002407
     -0.91194      1.81757      4.89560        -0.000892      0.001582     -0.000726
     -0.79504      3.50778      6.93833         0.005642     -0.001094      0.001018
     -0.77364     -1.32106      7.80148        -0.004162      0.001664     -0.000376
     -0.55719     -1.02543     11.86463        -0.004521      0.000490     -0.000697
     -0.33580     -4.47130      4.77011         0.039216      0.021042     -0.005217
      0.66460     -3.50149      7.70996        -0.006109     -0.000131      0.002252
      0.81395      5.58585      6.64918        -0.005028      0.006000     -0.003780
      0.77581      1.14180      2.90952        -0.003238     -0.003768      0.000376
      0.89617     -1.82737      9.81018        -0.003677      0.002892     -0.000440
      0.86580      1.42718      6.88356        -0.005108     -0.006975      0.001801
      1.45724     -4.95287      9.80413        -0.005783     -0.003542     -0.000394
      1.90124     -1.20412      7.45825        -0.003097     -0.004104     -0.001345
      1.77761     -0.39302      4.86279         0.004305     -0.001509     -0.000163
     -2.12497      1.08933     12.19635        -0.000482      0.003563     -0.001522
      2.05152     -1.31808     12.15364        -0.003823     -0.002203      0.000095
     -1.77533      5.89002      7.25183        -0.004821     -0.005248      0.000034
      3.35962      1.16858      3.37769        -0.002003     -0.003949     -0.005789
      3.66271      0.89485      6.61234        -0.002884     -0.001403      0.003654
      4.49545      3.40592      6.94357        -0.005597     -0.000123     -0.002983
     -4.65018     -1.81959      8.16574        -0.005792     -0.003288     -0.000651
     -1.91431     -0.23381      8.19275        -0.007391      0.003011     -0.001179
     -1.90417     -0.28637     11.34789        -0.004877      0.005600     -0.003335
     -0.69842      5.04046      6.39567        -0.004747     -0.002491     -0.002132
     -0.59012      1.93237      6.48867        -0.004567     -0.002588     -0.000721
     -0.55636      1.96627      3.31536        -0.002847     -0.000591     -0.001896
      0.70163     -1.93023      8.20418        -0.008932      0.000250     -0.000081
      0.73027     -1.92581     11.41217        -0.007936      0.000499     -0.001238
      0.83605     -5.00827      8.31084        -0.006869     -0.001454     -0.002029
      2.02771      0.24205      3.39779        -0.003656     -0.005672     -0.003530
      4.89317      1.87880      6.46583        -0.007004     -0.001014      0.000311
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88089987 eV

  ML energy  without entropy=     -320.88089987  ML energy(sigma->0) =     -320.88089987

      MLFF:  cpu time      0.0156: real time      0.0164
     LOOP+:  cpu time      0.0156: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.30856869 E(eV): -.32088090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1795  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30906   -14.23530   -13.89857     0.66540    -0.69924    -0.72226
  in kB     -28.49405   -28.34716   -27.67663     1.32503    -1.39241    -1.43827
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.494     -28.347     -27.677       1.325      -1.392      -1.438
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08282      0.23674      6.50845        -0.003086     -0.004586      0.001946
      0.65717     -3.90422      4.83197         0.034487      0.006152      0.004250
      1.84225     -3.18828      4.82618         0.037218      0.001135      0.015350
      1.65134     -2.03699      4.84904         0.008315      0.000513      0.001989
     -1.60315      3.44086      8.77663         0.011501     -0.000184      0.005280
      2.41268     -3.45835      5.72898         0.006550      0.001070      0.005757
     -1.10173      5.16108      4.83323        -0.005394     -0.005877     -0.000650
     -4.24550     -3.35605      7.82146         0.000132     -0.000801     -0.002392
     -3.38447     -0.84427      7.88292        -0.004429      0.000603      0.003069
     -1.80215      0.17115      9.78019        -0.000106      0.004006     -0.001446
     -1.79559      1.37274      2.46511        -0.002999      0.001600     -0.000173
     -1.76688      1.14178      7.33186        -0.005689      0.000921     -0.002387
     -0.91195      1.81759      4.89559        -0.000902      0.001578     -0.000722
     -0.79497      3.50776      6.93834         0.005626     -0.001084      0.001012
     -0.77369     -1.32104      7.80147        -0.004152      0.001662     -0.000385
     -0.55725     -1.02542     11.86462        -0.004509      0.000483     -0.000682
     -0.33530     -4.47103      4.77005         0.039168      0.020899     -0.005237
      0.66452     -3.50149      7.70999        -0.006093     -0.000131      0.002238
      0.81388      5.58593      6.64913        -0.005021      0.005997     -0.003763
      0.77577      1.14175      2.90952        -0.003231     -0.003751      0.000381
      0.89613     -1.82733      9.81018        -0.003683      0.002879     -0.000439
      0.86573      1.42709      6.88358        -0.005097     -0.006952      0.001791
      1.45717     -4.95291      9.80412        -0.005784     -0.003532     -0.000392
      1.90120     -1.20417      7.45823        -0.003090     -0.004089     -0.001336
      1.77767     -0.39304      4.86279         0.004294     -0.001502     -0.000162
     -2.12498      1.08937     12.19633        -0.000469      0.003556     -0.001513
      2.05147     -1.31811     12.15364        -0.003807     -0.002195      0.000086
     -1.77539      5.88996      7.25183        -0.004821     -0.005235      0.000034
      3.35959      1.16853      3.37762        -0.001996     -0.003945     -0.005793
      3.66267      0.89483      6.61239        -0.002882     -0.001396      0.003660
      4.49538      3.40592      6.94353        -0.005578     -0.000121     -0.002966
     -4.65022     -1.81962      8.16574        -0.005774     -0.003267     -0.000647
     -1.91436     -0.23378      8.19275        -0.007363      0.003007     -0.001169
     -1.90420     -0.28633     11.34786        -0.004856      0.005584     -0.003313
     -0.69845      5.04044      6.39565        -0.004741     -0.002470     -0.002125
     -0.59015      1.93235      6.48867        -0.004562     -0.002570     -0.000717
     -0.55638      1.96627      3.31535        -0.002846     -0.000582     -0.001883
      0.70157     -1.93022      8.20418        -0.008916      0.000246     -0.000086
      0.73021     -1.92581     11.41216        -0.007915      0.000496     -0.001231
      0.83600     -5.00828      8.31082        -0.006853     -0.001450     -0.002033
      2.02769      0.24200      3.39776        -0.003652     -0.005654     -0.003521
      4.89312      1.87880      6.46584        -0.006994     -0.001010      0.000318
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88101084 eV

  ML energy  without entropy=     -320.88101084  ML energy(sigma->0) =     -320.88101084

      MLFF:  cpu time      0.0100: real time      0.0157
     LOOP+:  cpu time      0.0100: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.31024556 E(eV): -.32088101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1796  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30903   -14.23482   -13.89794     0.66603    -0.69868    -0.72263
  in kB     -28.49398   -28.34620   -27.67536     1.32628    -1.39130    -1.43899
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.494     -28.346     -27.675       1.326      -1.391      -1.439
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08279      0.23671      6.50846        -0.003085     -0.004572      0.001943
      0.65776     -3.90411      4.83205         0.034415      0.006103      0.004217
      1.84289     -3.18826      4.82645         0.037116      0.001136      0.015298
      1.65192     -2.03695      4.84917         0.008285      0.000511      0.001980
     -1.60236      3.44085      8.77700         0.011475     -0.000181      0.005266
      2.41313     -3.45828      5.72938         0.006530      0.001074      0.005742
     -1.10180      5.16101      4.83322        -0.005381     -0.005848     -0.000648
     -4.24550     -3.35606      7.82143         0.000133     -0.000793     -0.002376
     -3.38453     -0.84426      7.88296        -0.004416      0.000608      0.003065
     -1.80215      0.17120      9.78017        -0.000091      0.003986     -0.001437
     -1.79563      1.37276      2.46511        -0.002988      0.001599     -0.000177
     -1.76696      1.14179      7.33183        -0.005672      0.000929     -0.002367
     -0.91196      1.81761      4.89558        -0.000913      0.001574     -0.000717
     -0.79490      3.50775      6.93836         0.005610     -0.001075      0.001006
     -0.77375     -1.32102      7.80147        -0.004141      0.001660     -0.000393
     -0.55731     -1.02542     11.86461        -0.004498      0.000475     -0.000668
     -0.33480     -4.47075      4.76998         0.039120      0.020757     -0.005257
      0.66444     -3.50149      7.71002        -0.006076     -0.000132      0.002224
      0.81382      5.58601      6.64908        -0.005015      0.005994     -0.003745
      0.77573      1.14170      2.90953        -0.003224     -0.003734      0.000387
      0.89608     -1.82729      9.81017        -0.003690      0.002865     -0.000438
      0.86567      1.42700      6.88360        -0.005086     -0.006929      0.001780
      1.45709     -4.95296      9.80412        -0.005785     -0.003523     -0.000391
      1.90116     -1.20423      7.45821        -0.003084     -0.004075     -0.001326
      1.77772     -0.39306      4.86278         0.004283     -0.001496     -0.000161
     -2.12499      1.08942     12.19631        -0.000456      0.003549     -0.001504
      2.05142     -1.31814     12.15365        -0.003792     -0.002188      0.000078
     -1.77545      5.88989      7.25183        -0.004822     -0.005223      0.000034
      3.35957      1.16848      3.37755        -0.001989     -0.003940     -0.005796
      3.66263      0.89482      6.61243        -0.002880     -0.001389      0.003665
      4.49530      3.40592      6.94349        -0.005559     -0.000120     -0.002950
     -4.65027     -1.81964      8.16573        -0.005756     -0.003246     -0.000644
     -1.91442     -0.23376      8.19274        -0.007336      0.003003     -0.001159
     -1.90424     -0.28628     11.34784        -0.004836      0.005568     -0.003291
     -0.69849      5.04042      6.39564        -0.004736     -0.002449     -0.002117
     -0.59019      1.93233      6.48866        -0.004556     -0.002553     -0.000713
     -0.55640      1.96627      3.31533        -0.002845     -0.000573     -0.001871
      0.70150     -1.93022      8.20418        -0.008899      0.000243     -0.000090
      0.73015     -1.92580     11.41215        -0.007893      0.000493     -0.001224
      0.83595     -5.00829      8.31081        -0.006837     -0.001446     -0.002037
      2.02766      0.24196      3.39774        -0.003648     -0.005637     -0.003512
      4.89307      1.87879      6.46584        -0.006984     -0.001006      0.000324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88112150 eV

  ML energy  without entropy=     -320.88112150  ML energy(sigma->0) =     -320.88112150

      MLFF:  cpu time      0.0107: real time      0.0130
     LOOP+:  cpu time      0.0107: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.31192196 E(eV): -.32088112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1797  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30899   -14.23433   -13.89730     0.66665    -0.69812    -0.72299
  in kB     -28.49391   -28.34523   -27.67410     1.32751    -1.39019    -1.43971
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.494     -28.345     -27.674       1.328      -1.390      -1.440
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08277      0.23667      6.50848        -0.003084     -0.004559      0.001939
      0.65835     -3.90401      4.83212         0.034343      0.006053      0.004183
      1.84353     -3.18824      4.82671         0.037014      0.001136      0.015246
      1.65249     -2.03692      4.84931         0.008256      0.000508      0.001970
     -1.60157      3.44083      8.77736         0.011449     -0.000178      0.005252
      2.41358     -3.45821      5.72977         0.006511      0.001078      0.005726
     -1.10187      5.16093      4.83322        -0.005367     -0.005819     -0.000646
     -4.24550     -3.35608      7.82140         0.000134     -0.000786     -0.002360
     -3.38459     -0.84425      7.88300        -0.004402      0.000614      0.003061
     -1.80215      0.17125      9.78015        -0.000077      0.003967     -0.001427
     -1.79567      1.37278      2.46511        -0.002977      0.001598     -0.000181
     -1.76703      1.14180      7.33180        -0.005655      0.000936     -0.002347
     -0.91197      1.81763      4.89557        -0.000923      0.001570     -0.000713
     -0.79482      3.50773      6.93837         0.005595     -0.001065      0.000999
     -0.77380     -1.32100      7.80146        -0.004131      0.001658     -0.000402
     -0.55737     -1.02541     11.86460        -0.004486      0.000468     -0.000654
     -0.33430     -4.47048      4.76991         0.039071      0.020616     -0.005277
      0.66436     -3.50149      7.71004        -0.006060     -0.000132      0.002210
      0.81376      5.58608      6.64903        -0.005008      0.005991     -0.003727
      0.77569      1.14165      2.90953        -0.003218     -0.003718      0.000392
      0.89603     -1.82725      9.81017        -0.003696      0.002851     -0.000437
      0.86560      1.42691      6.88363        -0.005075     -0.006905      0.001769
      1.45702     -4.95300      9.80411        -0.005786     -0.003513     -0.000389
      1.90112     -1.20428      7.45819        -0.003078     -0.004061     -0.001317
      1.77778     -0.39308      4.86278         0.004272     -0.001489     -0.000160
     -2.12499      1.08946     12.19629        -0.000444      0.003541     -0.001495
      2.05137     -1.31816     12.15365        -0.003776     -0.002180      0.000069
     -1.77551      5.88982      7.25183        -0.004822     -0.005211      0.000034
      3.35954      1.16843      3.37747        -0.001982     -0.003935     -0.005799
      3.66260      0.89480      6.61248        -0.002877     -0.001382      0.003670
      4.49523      3.40592      6.94346        -0.005540     -0.000119     -0.002933
     -4.65031     -1.81967      8.16573        -0.005738     -0.003226     -0.000640
     -1.91447     -0.23374      8.19273        -0.007309      0.002999     -0.001150
     -1.90428     -0.28624     11.34781        -0.004815      0.005552     -0.003269
     -0.69852      5.04040      6.39562        -0.004731     -0.002428     -0.002109
     -0.59022      1.93231      6.48866        -0.004551     -0.002535     -0.000709
     -0.55643      1.96626      3.31532        -0.002844     -0.000564     -0.001858
      0.70144     -1.93022      8.20418        -0.008883      0.000239     -0.000095
      0.73009     -1.92580     11.41214        -0.007872      0.000490     -0.001218
      0.83590     -5.00830      8.31079        -0.006821     -0.001442     -0.002040
      2.02763      0.24192      3.39771        -0.003643     -0.005619     -0.003503
      4.89302      1.87878      6.46584        -0.006973     -0.001002      0.000331
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88123185 eV

  ML energy  without entropy=     -320.88123185  ML energy(sigma->0) =     -320.88123185

      MLFF:  cpu time      0.0126: real time      0.0128
     LOOP+:  cpu time      0.0126: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.31359788 E(eV): -.32088123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1798  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30896   -14.23385   -13.89668     0.66726    -0.69756    -0.72335
  in kB     -28.49384   -28.34426   -27.67286     1.32874    -1.38908    -1.44044
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.494     -28.344     -27.673       1.329      -1.389      -1.440
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08275      0.23664      6.50849        -0.003082     -0.004545      0.001936
      0.65894     -3.90390      4.83219         0.034271      0.006005      0.004151
      1.84417     -3.18822      4.82698         0.036912      0.001137      0.015195
      1.65306     -2.03688      4.84945         0.008227      0.000506      0.001961
     -1.60078      3.44082      8.77772         0.011422     -0.000175      0.005238
      2.41403     -3.45814      5.73017         0.006491      0.001082      0.005710
     -1.10194      5.16085      4.83321        -0.005354     -0.005790     -0.000644
     -4.24550     -3.35609      7.82137         0.000134     -0.000779     -0.002344
     -3.38465     -0.84424      7.88304        -0.004388      0.000619      0.003056
     -1.80215      0.17130      9.78013        -0.000063      0.003948     -0.001418
     -1.79571      1.37280      2.46511        -0.002967      0.001598     -0.000185
     -1.76710      1.14181      7.33177        -0.005638      0.000943     -0.002327
     -0.91198      1.81765      4.89556        -0.000934      0.001566     -0.000708
     -0.79475      3.50772      6.93838         0.005579     -0.001055      0.000993
     -0.77385     -1.32098      7.80146        -0.004121      0.001656     -0.000411
     -0.55742     -1.02541     11.86459        -0.004474      0.000461     -0.000640
     -0.33379     -4.47021      4.76985         0.039022      0.020476     -0.005297
      0.66429     -3.50150      7.71007        -0.006043     -0.000132      0.002196
      0.81369      5.58616      6.64899        -0.005002      0.005988     -0.003710
      0.77565      1.14160      2.90953        -0.003211     -0.003701      0.000397
      0.89599     -1.82722      9.81016        -0.003702      0.002838     -0.000436
      0.86554      1.42682      6.88365        -0.005064     -0.006882      0.001759
      1.45694     -4.95305      9.80411        -0.005786     -0.003503     -0.000387
      1.90108     -1.20433      7.45818        -0.003072     -0.004046     -0.001307
      1.77783     -0.39310      4.86278         0.004261     -0.001483     -0.000160
     -2.12500      1.08951     12.19627        -0.000431      0.003534     -0.001486
      2.05132     -1.31819     12.15365        -0.003761     -0.002172      0.000061
     -1.77557      5.88975      7.25184        -0.004822     -0.005198      0.000034
      3.35952      1.16838      3.37740        -0.001975     -0.003930     -0.005801
      3.66256      0.89478      6.61253        -0.002875     -0.001375      0.003675
      4.49516      3.40591      6.94342        -0.005521     -0.000118     -0.002917
     -4.65035     -1.81969      8.16572        -0.005720     -0.003205     -0.000636
     -1.91453     -0.23372      8.19272        -0.007283      0.002995     -0.001140
     -1.90431     -0.28620     11.34779        -0.004795      0.005536     -0.003247
     -0.69856      5.04039      6.39561        -0.004726     -0.002407     -0.002102
     -0.59025      1.93229      6.48865        -0.004545     -0.002518     -0.000705
     -0.55645      1.96626      3.31531        -0.002842     -0.000555     -0.001846
      0.70137     -1.93022      8.20418        -0.008866      0.000235     -0.000099
      0.73003     -1.92580     11.41213        -0.007852      0.000487     -0.001211
      0.83585     -5.00831      8.31078        -0.006805     -0.001437     -0.002044
      2.02761      0.24188      3.39768        -0.003639     -0.005602     -0.003493
      4.89297      1.87877      6.46584        -0.006963     -0.000998      0.000337
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88134190 eV

  ML energy  without entropy=     -320.88134190  ML energy(sigma->0) =     -320.88134190

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.31527334 E(eV): -.32088134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1799  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30893   -14.23336   -13.89607     0.66788    -0.69701    -0.72372
  in kB     -28.49378   -28.34330   -27.67163     1.32996    -1.38797    -1.44116
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.493     -28.343     -27.672       1.330      -1.388      -1.441
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08272      0.23660      6.50851        -0.003081     -0.004531      0.001932
      0.65953     -3.90379      4.83227         0.034199      0.005956      0.004118
      1.84481     -3.18820      4.82724         0.036811      0.001137      0.015143
      1.65363     -2.03685      4.84959         0.008198      0.000503      0.001951
     -1.59999      3.44081      8.77808         0.011396     -0.000172      0.005224
      2.41448     -3.45806      5.73057         0.006471      0.001086      0.005694
     -1.10201      5.16078      4.83320        -0.005340     -0.005761     -0.000642
     -4.24549     -3.35610      7.82134         0.000135     -0.000772     -0.002327
     -3.38470     -0.84424      7.88308        -0.004374      0.000625      0.003052
     -1.80215      0.17135      9.78011        -0.000049      0.003928     -0.001408
     -1.79574      1.37282      2.46511        -0.002956      0.001597     -0.000189
     -1.76718      1.14182      7.33174        -0.005620      0.000950     -0.002307
     -0.91199      1.81767      4.89555        -0.000944      0.001561     -0.000704
     -0.79468      3.50771      6.93839         0.005563     -0.001045      0.000987
     -0.77391     -1.32096      7.80145        -0.004110      0.001654     -0.000419
     -0.55748     -1.02540     11.86458        -0.004463      0.000454     -0.000626
     -0.33329     -4.46994      4.76978         0.038973      0.020336     -0.005317
      0.66421     -3.50150      7.71010        -0.006027     -0.000132      0.002182
      0.81363      5.58624      6.64894        -0.004995      0.005985     -0.003692
      0.77560      1.14155      2.90954        -0.003204     -0.003685      0.000403
      0.89594     -1.82718      9.81015        -0.003708      0.002824     -0.000435
      0.86547      1.42673      6.88367        -0.005053     -0.006858      0.001748
      1.45687     -4.95310      9.80410        -0.005787     -0.003493     -0.000386
      1.90104     -1.20438      7.45816        -0.003065     -0.004032     -0.001297
      1.77789     -0.39312      4.86278         0.004250     -0.001477     -0.000159
     -2.12501      1.08955     12.19625        -0.000419      0.003527     -0.001477
      2.05127     -1.31822     12.15365        -0.003745     -0.002164      0.000052
     -1.77564      5.88969      7.25184        -0.004822     -0.005186      0.000035
      3.35949      1.16833      3.37732        -0.001967     -0.003925     -0.005804
      3.66252      0.89476      6.61257        -0.002872     -0.001368      0.003680
      4.49509      3.40591      6.94338        -0.005502     -0.000116     -0.002900
     -4.65039     -1.81972      8.16572        -0.005702     -0.003184     -0.000632
     -1.91458     -0.23370      8.19271        -0.007256      0.002990     -0.001130
     -1.90435     -0.28616     11.34777        -0.004774      0.005520     -0.003225
     -0.69859      5.04037      6.39559        -0.004720     -0.002387     -0.002094
     -0.59029      1.93227      6.48865        -0.004539     -0.002500     -0.000701
     -0.55647      1.96625      3.31529        -0.002841     -0.000547     -0.001833
      0.70131     -1.93022      8.20418        -0.008850      0.000231     -0.000103
      0.72997     -1.92579     11.41212        -0.007831      0.000484     -0.001204
      0.83580     -5.00832      8.31076        -0.006789     -0.001433     -0.002047
      2.02758      0.24184      3.39766        -0.003635     -0.005585     -0.003484
      4.89291      1.87877      6.46584        -0.006952     -0.000994      0.000343
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88145163 eV

  ML energy  without entropy=     -320.88145163  ML energy(sigma->0) =     -320.88145163

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.31694833 E(eV): -.32088145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1800  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30890   -14.23288   -13.89546     0.66849    -0.69645    -0.72408
  in kB     -28.49372   -28.34234   -27.67042     1.33117    -1.38686    -1.44189
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.493     -28.342     -27.670       1.331      -1.387      -1.442
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08270      0.23657      6.50852        -0.003080     -0.004518      0.001929
      0.66012     -3.90369      4.83234         0.034127      0.005908      0.004085
      1.84544     -3.18818      4.82750         0.036710      0.001137      0.015091
      1.65421     -2.03681      4.84972         0.008169      0.000500      0.001942
     -1.59920      3.44079      8.77845         0.011370     -0.000169      0.005210
      2.41493     -3.45799      5.73096         0.006451      0.001089      0.005678
     -1.10207      5.16070      4.83319        -0.005327     -0.005732     -0.000641
     -4.24549     -3.35611      7.82131         0.000136     -0.000765     -0.002311
     -3.38476     -0.84423      7.88312        -0.004361      0.000630      0.003047
     -1.80215      0.17140      9.78009        -0.000035      0.003909     -0.001399
     -1.79578      1.37285      2.46510        -0.002946      0.001596     -0.000193
     -1.76725      1.14184      7.33171        -0.005603      0.000957     -0.002287
     -0.91200      1.81769      4.89554        -0.000955      0.001557     -0.000699
     -0.79461      3.50769      6.93841         0.005547     -0.001036      0.000981
     -0.77396     -1.32093      7.80145        -0.004100      0.001652     -0.000428
     -0.55754     -1.02539     11.86457        -0.004451      0.000447     -0.000612
     -0.33278     -4.46967      4.76971         0.038923      0.020198     -0.005337
      0.66413     -3.50150      7.71013        -0.006010     -0.000132      0.002168
      0.81356      5.58631      6.64889        -0.004989      0.005981     -0.003675
      0.77556      1.14151      2.90954        -0.003197     -0.003668      0.000408
      0.89589     -1.82714      9.81015        -0.003714      0.002810     -0.000434
      0.86541      1.42664      6.88370        -0.005042     -0.006835      0.001737
      1.45680     -4.95314      9.80410        -0.005787     -0.003483     -0.000384
      1.90100     -1.20444      7.45814        -0.003059     -0.004018     -0.001288
      1.77794     -0.39314      4.86278         0.004239     -0.001470     -0.000158
     -2.12501      1.08960     12.19623        -0.000407      0.003520     -0.001468
      2.05122     -1.31825     12.15365        -0.003730     -0.002156      0.000044
     -1.77570      5.88962      7.25184        -0.004822     -0.005173      0.000035
      3.35946      1.16828      3.37725        -0.001960     -0.003920     -0.005806
      3.66248      0.89474      6.61262        -0.002870     -0.001361      0.003685
      4.49502      3.40591      6.94334        -0.005483     -0.000115     -0.002884
     -4.65044     -1.81974      8.16571        -0.005684     -0.003164     -0.000629
     -1.91463     -0.23367      8.19270        -0.007229      0.002986     -0.001121
     -1.90438     -0.28612     11.34774        -0.004754      0.005504     -0.003204
     -0.69863      5.04035      6.39557        -0.004715     -0.002366     -0.002087
     -0.59032      1.93225      6.48864        -0.004533     -0.002483     -0.000697
     -0.55649      1.96625      3.31528        -0.002840     -0.000538     -0.001821
      0.70124     -1.93022      8.20418        -0.008833      0.000227     -0.000108
      0.72992     -1.92579     11.41211        -0.007810      0.000481     -0.001197
      0.83575     -5.00833      8.31075        -0.006773     -0.001429     -0.002050
      2.02755      0.24180      3.39763        -0.003630     -0.005568     -0.003475
      4.89286      1.87876      6.46585        -0.006942     -0.000990      0.000349
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88156106 eV

  ML energy  without entropy=     -320.88156106  ML energy(sigma->0) =     -320.88156106

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.31862286 E(eV): -.32088156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1801  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30887   -14.23239   -13.89486     0.66909    -0.69589    -0.72445
  in kB     -28.49366   -28.34137   -27.66923     1.33238    -1.38575    -1.44261
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.493     -28.341     -27.669       1.332      -1.386      -1.443
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08268      0.23653      6.50854        -0.003078     -0.004504      0.001925
      0.66071     -3.90358      4.83241         0.034056      0.005860      0.004052
      1.84608     -3.18816      4.82777         0.036609      0.001137      0.015040
      1.65478     -2.03678      4.84986         0.008140      0.000498      0.001932
     -1.59841      3.44078      8.77881         0.011344     -0.000166      0.005196
      2.41538     -3.45792      5.73136         0.006432      0.001093      0.005662
     -1.10214      5.16063      4.83318        -0.005314     -0.005703     -0.000639
     -4.24549     -3.35612      7.82128         0.000137     -0.000759     -0.002295
     -3.38482     -0.84422      7.88316        -0.004347      0.000636      0.003043
     -1.80216      0.17146      9.78008        -0.000021      0.003890     -0.001389
     -1.79582      1.37287      2.46510        -0.002935      0.001595     -0.000197
     -1.76732      1.14185      7.33168        -0.005586      0.000964     -0.002268
     -0.91201      1.81771      4.89553        -0.000965      0.001553     -0.000695
     -0.79453      3.50768      6.93842         0.005531     -0.001026      0.000974
     -0.77401     -1.32091      7.80144        -0.004090      0.001650     -0.000436
     -0.55760     -1.02539     11.86457        -0.004440      0.000439     -0.000598
     -0.33228     -4.46940      4.76965         0.038873      0.020060     -0.005357
      0.66405     -3.50150      7.71016        -0.005994     -0.000132      0.002154
      0.81350      5.58639      6.64884        -0.004982      0.005978     -0.003657
      0.77552      1.14146      2.90955        -0.003190     -0.003652      0.000414
      0.89584     -1.82711      9.81014        -0.003720      0.002797     -0.000433
      0.86534      1.42655      6.88372        -0.005031     -0.006812      0.001726
      1.45672     -4.95319      9.80409        -0.005787     -0.003473     -0.000382
      1.90096     -1.20449      7.45813        -0.003053     -0.004003     -0.001278
      1.77800     -0.39316      4.86277         0.004228     -0.001464     -0.000157
     -2.12502      1.08965     12.19621        -0.000395      0.003513     -0.001459
      2.05117     -1.31828     12.15365        -0.003715     -0.002148      0.000036
     -1.77576      5.88955      7.25184        -0.004822     -0.005161      0.000035
      3.35944      1.16823      3.37717        -0.001953     -0.003915     -0.005808
      3.66245      0.89473      6.61267        -0.002867     -0.001354      0.003689
      4.49494      3.40591      6.94330        -0.005465     -0.000114     -0.002867
     -4.65048     -1.81976      8.16571        -0.005666     -0.003144     -0.000625
     -1.91469     -0.23365      8.19269        -0.007202      0.002982     -0.001111
     -1.90442     -0.28608     11.34772        -0.004734      0.005488     -0.003182
     -0.69866      5.04033      6.39556        -0.004710     -0.002346     -0.002079
     -0.59035      1.93223      6.48864        -0.004527     -0.002466     -0.000693
     -0.55651      1.96624      3.31526        -0.002839     -0.000530     -0.001808
      0.70118     -1.93021      8.20418        -0.008817      0.000224     -0.000112
      0.72986     -1.92578     11.41210        -0.007789      0.000478     -0.001190
      0.83570     -5.00834      8.31073        -0.006757     -0.001425     -0.002054
      2.02752      0.24176      3.39761        -0.003626     -0.005550     -0.003465
      4.89281      1.87875      6.46585        -0.006931     -0.000986      0.000355
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88167019 eV

  ML energy  without entropy=     -320.88167019  ML energy(sigma->0) =     -320.88167019

      MLFF:  cpu time      0.0100: real time      0.0163
     LOOP+:  cpu time      0.0100: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.32029692 E(eV): -.32088167E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1802  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30884   -14.23191   -13.89427     0.66969    -0.69534    -0.72481
  in kB     -28.49361   -28.34041   -27.66805     1.33357    -1.38464    -1.44334
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.493     -28.340     -27.668       1.334      -1.385      -1.443
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08265      0.23650      6.50855        -0.003077     -0.004491      0.001922
      0.66131     -3.90348      4.83249         0.033984      0.005812      0.004019
      1.84672     -3.18814      4.82803         0.036508      0.001137      0.014989
      1.65535     -2.03674      4.85000         0.008111      0.000495      0.001923
     -1.59762      3.44077      8.77917         0.011318     -0.000163      0.005183
      2.41583     -3.45784      5.73175         0.006412      0.001097      0.005646
     -1.10221      5.16055      4.83317        -0.005301     -0.005675     -0.000637
     -4.24549     -3.35613      7.82125         0.000137     -0.000752     -0.002280
     -3.38487     -0.84421      7.88320        -0.004333      0.000641      0.003038
     -1.80216      0.17151      9.78006        -0.000007      0.003870     -0.001380
     -1.79586      1.37289      2.46510        -0.002925      0.001595     -0.000201
     -1.76740      1.14186      7.33165        -0.005569      0.000971     -0.002248
     -0.91203      1.81773      4.89552        -0.000976      0.001549     -0.000690
     -0.79446      3.50766      6.93843         0.005515     -0.001017      0.000968
     -0.77407     -1.32089      7.80144        -0.004079      0.001648     -0.000445
     -0.55766     -1.02538     11.86456        -0.004428      0.000432     -0.000584
     -0.33177     -4.46913      4.76958         0.038823      0.019923     -0.005377
      0.66397     -3.50150      7.71019        -0.005977     -0.000132      0.002140
      0.81343      5.58647      6.64879        -0.004976      0.005974     -0.003640
      0.77548      1.14141      2.90955        -0.003183     -0.003636      0.000419
      0.89580     -1.82707      9.81014        -0.003726      0.002783     -0.000432
      0.86527      1.42646      6.88374        -0.005020     -0.006788      0.001716
      1.45665     -4.95323      9.80409        -0.005787     -0.003463     -0.000381
      1.90092     -1.20454      7.45811        -0.003046     -0.003989     -0.001268
      1.77805     -0.39318      4.86277         0.004218     -0.001458     -0.000156
     -2.12502      1.08969     12.19619        -0.000383      0.003506     -0.001450
      2.05113     -1.31831     12.15365        -0.003699     -0.002140      0.000027
     -1.77582      5.88948      7.25184        -0.004822     -0.005148      0.000035
      3.35941      1.16818      3.37710        -0.001946     -0.003910     -0.005809
      3.66241      0.89471      6.61271        -0.002864     -0.001347      0.003694
      4.49487      3.40591      6.94326        -0.005446     -0.000113     -0.002851
     -4.65052     -1.81979      8.16570        -0.005649     -0.003123     -0.000622
     -1.91474     -0.23363      8.19269        -0.007176      0.002977     -0.001102
     -1.90445     -0.28604     11.34769        -0.004714      0.005472     -0.003160
     -0.69869      5.04031      6.39554        -0.004705     -0.002325     -0.002072
     -0.59039      1.93221      6.48863        -0.004522     -0.002449     -0.000689
     -0.55653      1.96624      3.31525        -0.002837     -0.000521     -0.001796
      0.70111     -1.93021      8.20418        -0.008800      0.000220     -0.000117
      0.72980     -1.92578     11.41210        -0.007768      0.000475     -0.001183
      0.83565     -5.00835      8.31072        -0.006741     -0.001420     -0.002057
      2.02750      0.24171      3.39758        -0.003622     -0.005533     -0.003456
      4.89276      1.87874      6.46585        -0.006921     -0.000982      0.000361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88177901 eV

  ML energy  without entropy=     -320.88177901  ML energy(sigma->0) =     -320.88177901

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.32197051 E(eV): -.32088178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1803  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30882   -14.23143   -13.89368     0.67029    -0.69478    -0.72518
  in kB     -28.49356   -28.33945   -27.66688     1.33477    -1.38353    -1.44407
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.493     -28.339     -27.667       1.335      -1.384      -1.444
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08263      0.23646      6.50857        -0.003075     -0.004477      0.001918
      0.66190     -3.90338      4.83256         0.033912      0.005764      0.003987
      1.84736     -3.18812      4.82829         0.036407      0.001137      0.014937
      1.65592     -2.03671      4.85013         0.008082      0.000493      0.001913
     -1.59683      3.44076      8.77953         0.011291     -0.000161      0.005169
      2.41628     -3.45777      5.73215         0.006393      0.001100      0.005630
     -1.10228      5.16048      4.83316        -0.005287     -0.005646     -0.000635
     -4.24549     -3.35614      7.82122         0.000138     -0.000745     -0.002264
     -3.38493     -0.84420      7.88324        -0.004320      0.000646      0.003034
     -1.80216      0.17156      9.78004         0.000007      0.003851     -0.001371
     -1.79590      1.37291      2.46510        -0.002915      0.001594     -0.000204
     -1.76747      1.14187      7.33162        -0.005551      0.000977     -0.002228
     -0.91204      1.81775      4.89551        -0.000986      0.001545     -0.000686
     -0.79439      3.50765      6.93845         0.005499     -0.001007      0.000962
     -0.77412     -1.32087      7.80143        -0.004069      0.001646     -0.000453
     -0.55771     -1.02537     11.86455        -0.004417      0.000425     -0.000570
     -0.33127     -4.46887      4.76951         0.038773      0.019787     -0.005397
      0.66389     -3.50150      7.71022        -0.005961     -0.000132      0.002126
      0.81337      5.58655      6.64874        -0.004969      0.005970     -0.003623
      0.77544      1.14136      2.90956        -0.003177     -0.003619      0.000425
      0.89575     -1.82703      9.81013        -0.003732      0.002769     -0.000431
      0.86521      1.42637      6.88377        -0.005009     -0.006765      0.001705
      1.45657     -4.95328      9.80408        -0.005787     -0.003453     -0.000379
      1.90088     -1.20459      7.45809        -0.003040     -0.003974     -0.001259
      1.77811     -0.39320      4.86277         0.004207     -0.001453     -0.000155
     -2.12503      1.08974     12.19617        -0.000372      0.003499     -0.001441
      2.05108     -1.31833     12.15365        -0.003684     -0.002133      0.000019
     -1.77589      5.88942      7.25184        -0.004822     -0.005136      0.000035
      3.35939      1.16813      3.37702        -0.001940     -0.003905     -0.005810
      3.66237      0.89469      6.61276        -0.002861     -0.001340      0.003698
      4.49480      3.40591      6.94323        -0.005427     -0.000111     -0.002835
     -4.65056     -1.81981      8.16570        -0.005631     -0.003103     -0.000618
     -1.91480     -0.23361      8.19268        -0.007149      0.002973     -0.001092
     -1.90449     -0.28600     11.34767        -0.004694      0.005456     -0.003139
     -0.69873      5.04030      6.39553        -0.004699     -0.002305     -0.002065
     -0.59042      1.93220      6.48863        -0.004516     -0.002432     -0.000685
     -0.55655      1.96624      3.31524        -0.002836     -0.000513     -0.001783
      0.70105     -1.93021      8.20418        -0.008784      0.000216     -0.000121
      0.72974     -1.92578     11.41209        -0.007748      0.000471     -0.001176
      0.83560     -5.00836      8.31070        -0.006726     -0.001416     -0.002060
      2.02747      0.24167      3.39755        -0.003617     -0.005516     -0.003446
      4.89271      1.87874      6.46585        -0.006910     -0.000978      0.000367
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88188753 eV

  ML energy  without entropy=     -320.88188753  ML energy(sigma->0) =     -320.88188753

      MLFF:  cpu time      0.0099: real time      0.0179
     LOOP+:  cpu time      0.0099: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.32364364 E(eV): -.32088189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1804  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30879   -14.23095   -13.89310     0.67088    -0.69422    -0.72554
  in kB     -28.49351   -28.33849   -27.66573     1.33595    -1.38243    -1.44479
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.493     -28.338     -27.666       1.336      -1.382      -1.445
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08261      0.23643      6.50858        -0.003073     -0.004464      0.001915
      0.66249     -3.90327      4.83263         0.033840      0.005717      0.003954
      1.84800     -3.18810      4.82855         0.036307      0.001137      0.014886
      1.65649     -2.03667      4.85027         0.008054      0.000490      0.001904
     -1.59604      3.44075      8.77990         0.011265     -0.000158      0.005155
      2.41673     -3.45769      5.73254         0.006373      0.001103      0.005614
     -1.10235      5.16040      4.83316        -0.005274     -0.005618     -0.000633
     -4.24549     -3.35615      7.82119         0.000139     -0.000738     -0.002248
     -3.38499     -0.84420      7.88328        -0.004306      0.000652      0.003029
     -1.80216      0.17161      9.78002         0.000020      0.003832     -0.001361
     -1.79594      1.37293      2.46509        -0.002904      0.001593     -0.000208
     -1.76754      1.14188      7.33159        -0.005534      0.000984     -0.002209
     -0.91205      1.81777      4.89550        -0.000996      0.001541     -0.000681
     -0.79432      3.50764      6.93846         0.005483     -0.000998      0.000956
     -0.77417     -1.32085      7.80143        -0.004059      0.001644     -0.000461
     -0.55777     -1.02537     11.86454        -0.004405      0.000419     -0.000557
     -0.33076     -4.46860      4.76944         0.038722      0.019652     -0.005417
      0.66382     -3.50151      7.71025        -0.005944     -0.000132      0.002112
      0.81330      5.58662      6.64870        -0.004963      0.005966     -0.003606
      0.77540      1.14131      2.90956        -0.003170     -0.003603      0.000431
      0.89570     -1.82700      9.81013        -0.003738      0.002756     -0.000430
      0.86514      1.42628      6.88379        -0.004998     -0.006741      0.001694
      1.45650     -4.95332      9.80408        -0.005786     -0.003443     -0.000377
      1.90084     -1.20465      7.45807        -0.003034     -0.003960     -0.001249
      1.77816     -0.39322      4.86277         0.004196     -0.001447     -0.000154
     -2.12503      1.08978     12.19615        -0.000360      0.003491     -0.001432
      2.05103     -1.31836     12.15365        -0.003669     -0.002125      0.000011
     -1.77595      5.88935      7.25184        -0.004821     -0.005123      0.000036
      3.35936      1.16807      3.37695        -0.001933     -0.003900     -0.005812
      3.66234      0.89467      6.61281        -0.002858     -0.001334      0.003702
      4.49473      3.40590      6.94319        -0.005409     -0.000110     -0.002818
     -4.65060     -1.81984      8.16570        -0.005613     -0.003083     -0.000614
     -1.91485     -0.23359      8.19267        -0.007123      0.002968     -0.001083
     -1.90453     -0.28596     11.34764        -0.004674      0.005440     -0.003117
     -0.69876      5.04028      6.39551        -0.004694     -0.002285     -0.002057
     -0.59045      1.93218      6.48862        -0.004510     -0.002415     -0.000681
     -0.55657      1.96623      3.31522        -0.002835     -0.000504     -0.001771
      0.70098     -1.93021      8.20418        -0.008767      0.000212     -0.000125
      0.72968     -1.92577     11.41208        -0.007727      0.000468     -0.001169
      0.83555     -5.00837      8.31069        -0.006710     -0.001412     -0.002063
      2.02744      0.24163      3.39753        -0.003613     -0.005499     -0.003436
      4.89266      1.87873      6.46586        -0.006899     -0.000974      0.000373
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88199574 eV

  ML energy  without entropy=     -320.88199574  ML energy(sigma->0) =     -320.88199574

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.32531631 E(eV): -.32088200E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1805  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30877   -14.23047   -13.89253     0.67147    -0.69367    -0.72591
  in kB     -28.49346   -28.33754   -27.66460     1.33712    -1.38132    -1.44552
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.493     -28.337     -27.665       1.337      -1.381      -1.445
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08258      0.23639      6.50860        -0.003072     -0.004451      0.001911
      0.66308     -3.90317      4.83270         0.033768      0.005670      0.003922
      1.84863     -3.18808      4.82882         0.036208      0.001137      0.014835
      1.65705     -2.03664      4.85040         0.008025      0.000487      0.001895
     -1.59525      3.44073      8.78026         0.011239     -0.000155      0.005141
      2.41718     -3.45762      5.73294         0.006354      0.001107      0.005598
     -1.10242      5.16033      4.83315        -0.005261     -0.005590     -0.000631
     -4.24548     -3.35616      7.82116         0.000139     -0.000731     -0.002232
     -3.38504     -0.84419      7.88332        -0.004293      0.000657      0.003025
     -1.80216      0.17166      9.78000         0.000034      0.003813     -0.001352
     -1.79598      1.37295      2.46509        -0.002894      0.001592     -0.000212
     -1.76761      1.14190      7.33156        -0.005517      0.000990     -0.002189
     -0.91206      1.81779      4.89550        -0.001007      0.001537     -0.000677
     -0.79424      3.50762      6.93847         0.005467     -0.000989      0.000950
     -0.77423     -1.32083      7.80142        -0.004048      0.001642     -0.000469
     -0.55783     -1.02536     11.86453        -0.004394      0.000412     -0.000543
     -0.33025     -4.46834      4.76937         0.038671      0.019517     -0.005436
      0.66374     -3.50151      7.71027        -0.005928     -0.000133      0.002098
      0.81324      5.58670      6.64865        -0.004956      0.005962     -0.003589
      0.77535      1.14127      2.90957        -0.003163     -0.003587      0.000436
      0.89565     -1.82696      9.81012        -0.003744      0.002742     -0.000429
      0.86508      1.42620      6.88381        -0.004987     -0.006718      0.001683
      1.45642     -4.95337      9.80407        -0.005786     -0.003433     -0.000376
      1.90080     -1.20470      7.45806        -0.003027     -0.003945     -0.001239
      1.77822     -0.39324      4.86277         0.004185     -0.001441     -0.000153
     -2.12504      1.08983     12.19613        -0.000349      0.003484     -0.001424
      2.05098     -1.31839     12.15366        -0.003654     -0.002117      0.000003
     -1.77601      5.88928      7.25184        -0.004821     -0.005110      0.000036
      3.35934      1.16802      3.37687        -0.001926     -0.003894     -0.005812
      3.66230      0.89465      6.61286        -0.002855     -0.001327      0.003706
      4.49466      3.40590      6.94315        -0.005390     -0.000109     -0.002802
     -4.65065     -1.81986      8.16569        -0.005596     -0.003063     -0.000611
     -1.91490     -0.23356      8.19266        -0.007097      0.002964     -0.001074
     -1.90456     -0.28592     11.34762        -0.004654      0.005424     -0.003096
     -0.69880      5.04026      6.39550        -0.004689     -0.002265     -0.002050
     -0.59049      1.93216      6.48861        -0.004504     -0.002398     -0.000678
     -0.55659      1.96623      3.31521        -0.002834     -0.000496     -0.001758
      0.70091     -1.93021      8.20418        -0.008750      0.000209     -0.000129
      0.72963     -1.92577     11.41207        -0.007706      0.000465     -0.001163
      0.83550     -5.00838      8.31067        -0.006694     -0.001407     -0.002066
      2.02742      0.24159      3.39750        -0.003608     -0.005482     -0.003426
      4.89261      1.87872      6.46586        -0.006888     -0.000970      0.000378
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88210366 eV

  ML energy  without entropy=     -320.88210366  ML energy(sigma->0) =     -320.88210366

      MLFF:  cpu time      0.0100: real time      0.0145
     LOOP+:  cpu time      0.0100: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.32698852 E(eV): -.32088210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1806  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30875   -14.22999   -13.89197     0.67205    -0.69311    -0.72627
  in kB     -28.49342   -28.33658   -27.66348     1.33828    -1.38021    -1.44624
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.337     -27.663       1.338      -1.380      -1.446
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08256      0.23636      6.50861        -0.003070     -0.004437      0.001908
      0.66368     -3.90307      4.83277         0.033697      0.005623      0.003889
      1.84927     -3.18806      4.82908         0.036108      0.001136      0.014784
      1.65762     -2.03660      4.85054         0.007997      0.000485      0.001885
     -1.59446      3.44072      8.78062         0.011213     -0.000152      0.005128
      2.41763     -3.45754      5.73333         0.006334      0.001110      0.005583
     -1.10249      5.16025      4.83314        -0.005248     -0.005561     -0.000630
     -4.24548     -3.35617      7.82113         0.000140     -0.000725     -0.002216
     -3.38510     -0.84418      7.88336        -0.004279      0.000662      0.003020
     -1.80216      0.17171      9.77998         0.000047      0.003794     -0.001343
     -1.79601      1.37297      2.46509        -0.002883      0.001591     -0.000216
     -1.76769      1.14191      7.33153        -0.005500      0.000997     -0.002170
     -0.91208      1.81781      4.89549        -0.001017      0.001533     -0.000673
     -0.79417      3.50761      6.93848         0.005451     -0.000979      0.000944
     -0.77428     -1.32081      7.80142        -0.004038      0.001640     -0.000478
     -0.55789     -1.02536     11.86452        -0.004382      0.000405     -0.000530
     -0.32975     -4.46808      4.76930         0.038620      0.019384     -0.005456
      0.66366     -3.50151      7.71030        -0.005912     -0.000133      0.002084
      0.81317      5.58678      6.64860        -0.004949      0.005958     -0.003572
      0.77531      1.14122      2.90958        -0.003156     -0.003571      0.000442
      0.89560     -1.82692      9.81011        -0.003750      0.002729     -0.000428
      0.86501      1.42611      6.88383        -0.004975     -0.006695      0.001672
      1.45634     -4.95341      9.80407        -0.005785     -0.003422     -0.000374
      1.90076     -1.20475      7.45804        -0.003021     -0.003931     -0.001230
      1.77828     -0.39326      4.86276         0.004175     -0.001436     -0.000151
     -2.12504      1.08988     12.19611        -0.000338      0.003477     -0.001415
      2.05093     -1.31842     12.15366        -0.003639     -0.002109     -0.000006
     -1.77607      5.88921      7.25184        -0.004820     -0.005098      0.000036
      3.35931      1.16797      3.37680        -0.001919     -0.003889     -0.005813
      3.66226      0.89464      6.61291        -0.002852     -0.001320      0.003710
      4.49459      3.40590      6.94311        -0.005372     -0.000108     -0.002786
     -4.65069     -1.81988      8.16569        -0.005578     -0.003043     -0.000607
     -1.91496     -0.23354      8.19265        -0.007070      0.002959     -0.001064
     -1.90460     -0.28588     11.34760        -0.004635      0.005408     -0.003075
     -0.69883      5.04024      6.39548        -0.004683     -0.002245     -0.002043
     -0.59052      1.93214      6.48861        -0.004498     -0.002381     -0.000674
     -0.55661      1.96622      3.31520        -0.002832     -0.000488     -0.001746
      0.70085     -1.93020      8.20418        -0.008734      0.000205     -0.000134
      0.72957     -1.92577     11.41206        -0.007686      0.000462     -0.001156
      0.83545     -5.00840      8.31066        -0.006678     -0.001403     -0.002069
      2.02739      0.24155      3.39748        -0.003604     -0.005465     -0.003416
      4.89255      1.87872      6.46586        -0.006877     -0.000966      0.000384
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88221127 eV

  ML energy  without entropy=     -320.88221127  ML energy(sigma->0) =     -320.88221127

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.32866026 E(eV): -.32088221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1807  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30872   -14.22951   -13.89142     0.67263    -0.69256    -0.72664
  in kB     -28.49337   -28.33562   -27.66237     1.33943    -1.37911    -1.44697
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.336     -27.662       1.339      -1.379      -1.447
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08253      0.23632      6.50863        -0.003068     -0.004424      0.001904
      0.66427     -3.90297      4.83284         0.033625      0.005577      0.003857
      1.84991     -3.18804      4.82934         0.036009      0.001136      0.014733
      1.65819     -2.03657      4.85067         0.007969      0.000482      0.001876
     -1.59366      3.44071      8.78098         0.011187     -0.000149      0.005114
      2.41807     -3.45747      5.73372         0.006315      0.001113      0.005567
     -1.10256      5.16018      4.83313        -0.005235     -0.005533     -0.000628
     -4.24548     -3.35618      7.82110         0.000140     -0.000718     -0.002201
     -3.38516     -0.84417      7.88340        -0.004266      0.000667      0.003015
     -1.80216      0.17176      9.77997         0.000060      0.003775     -0.001334
     -1.79605      1.37299      2.46509        -0.002873      0.001590     -0.000220
     -1.76776      1.14192      7.33150        -0.005482      0.001003     -0.002151
     -0.91209      1.81783      4.89548        -0.001028      0.001529     -0.000668
     -0.79410      3.50760      6.93850         0.005435     -0.000970      0.000937
     -0.77433     -1.32078      7.80141        -0.004028      0.001637     -0.000486
     -0.55795     -1.02535     11.86452        -0.004371      0.000398     -0.000516
     -0.32924     -4.46782      4.76923         0.038568      0.019251     -0.005476
      0.66358     -3.50151      7.71033        -0.005895     -0.000133      0.002070
      0.81311      5.58686      6.64855        -0.004943      0.005954     -0.003555
      0.77527      1.14117      2.90958        -0.003149     -0.003555      0.000448
      0.89555     -1.82689      9.81011        -0.003756      0.002715     -0.000427
      0.86495      1.42602      6.88386        -0.004964     -0.006671      0.001661
      1.45627     -4.95346      9.80406        -0.005784     -0.003412     -0.000373
      1.90072     -1.20480      7.45802        -0.003015     -0.003916     -0.001220
      1.77833     -0.39327      4.86276         0.004164     -0.001431     -0.000150
     -2.12505      1.08992     12.19609        -0.000327      0.003469     -0.001406
      2.05088     -1.31845     12.15366        -0.003624     -0.002102     -0.000014
     -1.77614      5.88915      7.25184        -0.004820     -0.005085      0.000036
      3.35929      1.16792      3.37672        -0.001912     -0.003884     -0.005813
      3.66222      0.89462      6.61295        -0.002850     -0.001313      0.003713
      4.49451      3.40590      6.94308        -0.005353     -0.000107     -0.002769
     -4.65073     -1.81991      8.16568        -0.005561     -0.003023     -0.000604
     -1.91501     -0.23352      8.19264        -0.007044      0.002954     -0.001055
     -1.90463     -0.28583     11.34757        -0.004615      0.005392     -0.003054
     -0.69887      5.04023      6.39547        -0.004678     -0.002226     -0.002035
     -0.59056      1.93212      6.48860        -0.004492     -0.002365     -0.000670
     -0.55663      1.96622      3.31518        -0.002831     -0.000479     -0.001734
      0.70078     -1.93020      8.20418        -0.008717      0.000201     -0.000138
      0.72951     -1.92576     11.41205        -0.007665      0.000459     -0.001149
      0.83540     -5.00841      8.31064        -0.006663     -0.001399     -0.002071
      2.02736      0.24151      3.39745        -0.003599     -0.005449     -0.003406
      4.89250      1.87871      6.46586        -0.006866     -0.000961      0.000389
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88231859 eV

  ML energy  without entropy=     -320.88231859  ML energy(sigma->0) =     -320.88231859

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.33033155 E(eV): -.32088232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1808  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30870   -14.22903   -13.89087     0.67321    -0.69200    -0.72700
  in kB     -28.49333   -28.33467   -27.66128     1.34058    -1.37800    -1.44770
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.335     -27.661       1.341      -1.378      -1.448
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08251      0.23629      6.50864        -0.003066     -0.004410      0.001901
      0.66486     -3.90286      4.83291         0.033553      0.005531      0.003825
      1.85054     -3.18802      4.82960         0.035910      0.001135      0.014682
      1.65875     -2.03653      4.85080         0.007941      0.000480      0.001867
     -1.59287      3.44070      8.78134         0.011161     -0.000147      0.005100
      2.41852     -3.45739      5.73412         0.006296      0.001116      0.005551
     -1.10263      5.16010      4.83312        -0.005222     -0.005505     -0.000626
     -4.24548     -3.35619      7.82107         0.000141     -0.000711     -0.002185
     -3.38521     -0.84416      7.88344        -0.004253      0.000672      0.003011
     -1.80216      0.17181      9.77995         0.000074      0.003756     -0.001325
     -1.79609      1.37301      2.46508        -0.002863      0.001589     -0.000224
     -1.76783      1.14194      7.33147        -0.005465      0.001010     -0.002131
     -0.91210      1.81785      4.89547        -0.001038      0.001524     -0.000664
     -0.79403      3.50758      6.93851         0.005419     -0.000961      0.000931
     -0.77439     -1.32076      7.80141        -0.004017      0.001635     -0.000494
     -0.55800     -1.02535     11.86451        -0.004359      0.000391     -0.000503
     -0.32873     -4.46756      4.76916         0.038516      0.019119     -0.005495
      0.66350     -3.50151      7.71036        -0.005879     -0.000133      0.002056
      0.81304      5.58694      6.64850        -0.004936      0.005949     -0.003538
      0.77523      1.14112      2.90959        -0.003142     -0.003539      0.000454
      0.89551     -1.82685      9.81010        -0.003761      0.002701     -0.000426
      0.86488      1.42593      6.88388        -0.004953     -0.006648      0.001650
      1.45619     -4.95350      9.80406        -0.005784     -0.003401     -0.000371
      1.90068     -1.20486      7.45801        -0.003008     -0.003902     -0.001210
      1.77839     -0.39329      4.86276         0.004153     -0.001425     -0.000149
     -2.12505      1.08997     12.19607        -0.000316      0.003462     -0.001398
      2.05083     -1.31847     12.15366        -0.003609     -0.002094     -0.000022
     -1.77620      5.88908      7.25184        -0.004819     -0.005072      0.000036
      3.35926      1.16787      3.37665        -0.001906     -0.003878     -0.005813
      3.66219      0.89460      6.61300        -0.002847     -0.001306      0.003717
      4.49444      3.40590      6.94304        -0.005335     -0.000105     -0.002753
     -4.65077     -1.81993      8.16568        -0.005544     -0.003004     -0.000600
     -1.91506     -0.23350      8.19264        -0.007018      0.002950     -0.001046
     -1.90467     -0.28579     11.34755        -0.004596      0.005376     -0.003032
     -0.69891      5.04021      6.39545        -0.004673     -0.002206     -0.002028
     -0.59059      1.93210      6.48860        -0.004486     -0.002348     -0.000666
     -0.55666      1.96622      3.31517        -0.002830     -0.000471     -0.001721
      0.70072     -1.93020      8.20418        -0.008700      0.000198     -0.000142
      0.72945     -1.92576     11.41204        -0.007645      0.000456     -0.001142
      0.83535     -5.00842      8.31063        -0.006647     -0.001394     -0.002074
      2.02734      0.24147      3.39743        -0.003595     -0.005432     -0.003396
      4.89245      1.87870      6.46587        -0.006855     -0.000957      0.000395
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88242560 eV

  ML energy  without entropy=     -320.88242560  ML energy(sigma->0) =     -320.88242560

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.33200238 E(eV): -.32088243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1809  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30869   -14.22855   -13.89033     0.67378    -0.69145    -0.72737
  in kB     -28.49330   -28.33372   -27.66021     1.34172    -1.37690    -1.44843
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.334     -27.660       1.342      -1.377      -1.448
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08249      0.23625      6.50866        -0.003064     -0.004397      0.001897
      0.66545     -3.90276      4.83298         0.033482      0.005485      0.003793
      1.85118     -3.18800      4.82986         0.035811      0.001134      0.014632
      1.65932     -2.03650      4.85094         0.007913      0.000477      0.001858
     -1.59208      3.44069      8.78171         0.011135     -0.000144      0.005086
      2.41897     -3.45731      5.73451         0.006277      0.001119      0.005535
     -1.10270      5.16003      4.83311        -0.005209     -0.005477     -0.000624
     -4.24548     -3.35620      7.82104         0.000141     -0.000705     -0.002170
     -3.38527     -0.84415      7.88348        -0.004239      0.000677      0.003006
     -1.80216      0.17186      9.77993         0.000087      0.003737     -0.001315
     -1.79613      1.37303      2.46508        -0.002852      0.001588     -0.000228
     -1.76791      1.14195      7.33144        -0.005447      0.001016     -0.002112
     -0.91211      1.81787      4.89546        -0.001048      0.001520     -0.000660
     -0.79396      3.50757      6.93852         0.005403     -0.000952      0.000925
     -0.77444     -1.32074      7.80140        -0.004007      0.001633     -0.000502
     -0.55806     -1.02534     11.86450        -0.004348      0.000385     -0.000490
     -0.32822     -4.46730      4.76909         0.038464      0.018988     -0.005515
      0.66342     -3.50151      7.71039        -0.005863     -0.000133      0.002043
      0.81298      5.58701      6.64846        -0.004929      0.005945     -0.003521
      0.77519      1.14108      2.90959        -0.003135     -0.003523      0.000460
      0.89546     -1.82681      9.81010        -0.003767      0.002688     -0.000425
      0.86481      1.42584      6.88390        -0.004941     -0.006624      0.001638
      1.45612     -4.95355      9.80405        -0.005783     -0.003391     -0.000370
      1.90064     -1.20491      7.45799        -0.003002     -0.003887     -0.001200
      1.77844     -0.39331      4.86276         0.004142     -0.001420     -0.000148
     -2.12506      1.09001     12.19606        -0.000305      0.003454     -0.001389
      2.05079     -1.31850     12.15366        -0.003594     -0.002086     -0.000030
     -1.77626      5.88901      7.25184        -0.004818     -0.005059      0.000037
      3.35923      1.16782      3.37657        -0.001899     -0.003873     -0.005813
      3.66215      0.89458      6.61305        -0.002843     -0.001300      0.003720
      4.49437      3.40590      6.94300        -0.005316     -0.000104     -0.002737
     -4.65082     -1.81995      8.16567        -0.005526     -0.002984     -0.000597
     -1.91512     -0.23347      8.19263        -0.006992      0.002945     -0.001036
     -1.90470     -0.28575     11.34753        -0.004577      0.005360     -0.003011
     -0.69894      5.04019      6.39543        -0.004668     -0.002186     -0.002021
     -0.59062      1.93209      6.48859        -0.004480     -0.002331     -0.000663
     -0.55668      1.96621      3.31516        -0.002829     -0.000463     -0.001709
      0.70065     -1.93020      8.20417        -0.008684      0.000194     -0.000146
      0.72939     -1.92576     11.41203        -0.007625      0.000453     -0.001135
      0.83530     -5.00843      8.31061        -0.006631     -0.001390     -0.002077
      2.02731      0.24142      3.39740        -0.003590     -0.005415     -0.003386
      4.89240      1.87869      6.46587        -0.006844     -0.000953      0.000400
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88253232 eV

  ML energy  without entropy=     -320.88253232  ML energy(sigma->0) =     -320.88253232

      MLFF:  cpu time      0.0099: real time      0.0157
     LOOP+:  cpu time      0.0099: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.33367275 E(eV): -.32088253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1810  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30867   -14.22807   -13.88980     0.67435    -0.69089    -0.72773
  in kB     -28.49326   -28.33277   -27.65915     1.34285    -1.37579    -1.44916
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.333     -27.659       1.343      -1.376      -1.449
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08246      0.23622      6.50867        -0.003062     -0.004384      0.001894
      0.66605     -3.90266      4.83305         0.033410      0.005439      0.003761
      1.85182     -3.18798      4.83012         0.035712      0.001134      0.014581
      1.65988     -2.03647      4.85107         0.007885      0.000474      0.001849
     -1.59129      3.44068      8.78207         0.011110     -0.000141      0.005072
      2.41942     -3.45723      5.73491         0.006258      0.001121      0.005519
     -1.10277      5.15996      4.83311        -0.005196     -0.005449     -0.000623
     -4.24548     -3.35621      7.82101         0.000142     -0.000698     -0.002154
     -3.38533     -0.84415      7.88352        -0.004226      0.000682      0.003001
     -1.80216      0.17191      9.77991         0.000100      0.003718     -0.001306
     -1.79617      1.37305      2.46508        -0.002842      0.001587     -0.000231
     -1.76798      1.14196      7.33141        -0.005430      0.001022     -0.002093
     -0.91213      1.81789      4.89545        -0.001059      0.001516     -0.000655
     -0.79388      3.50756      6.93854         0.005387     -0.000943      0.000919
     -0.77449     -1.32072      7.80139        -0.003997      0.001631     -0.000510
     -0.55812     -1.02533     11.86449        -0.004337      0.000378     -0.000476
     -0.32771     -4.46704      4.76902         0.038412      0.018858     -0.005534
      0.66335     -3.50152      7.71041        -0.005846     -0.000133      0.002029
      0.81291      5.58709      6.64841        -0.004922      0.005940     -0.003505
      0.77515      1.14103      2.90960        -0.003128     -0.003507      0.000466
      0.89541     -1.82678      9.81009        -0.003772      0.002674     -0.000424
      0.86475      1.42575      6.88392        -0.004930     -0.006601      0.001627
      1.45604     -4.95359      9.80405        -0.005781     -0.003380     -0.000368
      1.90060     -1.20496      7.45797        -0.002995     -0.003872     -0.001190
      1.77850     -0.39333      4.86276         0.004132     -0.001415     -0.000147
     -2.12506      1.09006     12.19604        -0.000295      0.003447     -0.001381
      2.05074     -1.31853     12.15366        -0.003580     -0.002078     -0.000038
     -1.77633      5.88894      7.25184        -0.004817     -0.005046      0.000037
      3.35921      1.16777      3.37649        -0.001892     -0.003867     -0.005813
      3.66211      0.89457      6.61310        -0.002840     -0.001293      0.003723
      4.49430      3.40590      6.94297        -0.005298     -0.000103     -0.002721
     -4.65086     -1.81997      8.16567        -0.005509     -0.002964     -0.000594
     -1.91517     -0.23345      8.19262        -0.006966      0.002940     -0.001027
     -1.90474     -0.28571     11.34750        -0.004557      0.005343     -0.002990
     -0.69898      5.04017      6.39542        -0.004662     -0.002167     -0.002014
     -0.59066      1.93207      6.48859        -0.004474     -0.002315     -0.000659
     -0.55670      1.96621      3.31514        -0.002827     -0.000455     -0.001697
      0.70059     -1.93020      8.20417        -0.008667      0.000190     -0.000150
      0.72934     -1.92575     11.41202        -0.007604      0.000450     -0.001128
      0.83525     -5.00844      8.31060        -0.006616     -0.001385     -0.002079
      2.02728      0.24138      3.39737        -0.003585     -0.005398     -0.003375
      4.89235      1.87869      6.46587        -0.006833     -0.000949      0.000405
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88263874 eV

  ML energy  without entropy=     -320.88263874  ML energy(sigma->0) =     -320.88263874

      MLFF:  cpu time      0.0099: real time      0.0154
     LOOP+:  cpu time      0.0099: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.33534267 E(eV): -.32088264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1811  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30866   -14.22759   -13.88927     0.67491    -0.69034    -0.72810
  in kB     -28.49324   -28.33182   -27.65810     1.34397    -1.37469    -1.44988
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.332     -27.658       1.344      -1.375      -1.450
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08244      0.23618      6.50869        -0.003060     -0.004370      0.001890
      0.66664     -3.90256      4.83312         0.033338      0.005394      0.003729
      1.85245     -3.18796      4.83038         0.035614      0.001133      0.014531
      1.66045     -2.03643      4.85120         0.007858      0.000472      0.001840
     -1.59050      3.44067      8.78243         0.011084     -0.000139      0.005059
      2.41986     -3.45716      5.73530         0.006239      0.001124      0.005504
     -1.10284      5.15988      4.83310        -0.005183     -0.005422     -0.000621
     -4.24547     -3.35622      7.82098         0.000142     -0.000692     -0.002139
     -3.38538     -0.84414      7.88356        -0.004213      0.000687      0.002997
     -1.80216      0.17196      9.77989         0.000113      0.003699     -0.001297
     -1.79621      1.37307      2.46508        -0.002832      0.001586     -0.000235
     -1.76805      1.14197      7.33138        -0.005413      0.001028     -0.002074
     -0.91214      1.81791      4.89544        -0.001069      0.001512     -0.000651
     -0.79381      3.50754      6.93855         0.005371     -0.000934      0.000913
     -0.77455     -1.32070      7.80139        -0.003987      0.001628     -0.000518
     -0.55818     -1.02533     11.86449        -0.004325      0.000371     -0.000463
     -0.32720     -4.46678      4.76894         0.038359      0.018728     -0.005554
      0.66327     -3.50152      7.71044        -0.005830     -0.000133      0.002015
      0.81285      5.58717      6.64836        -0.004915      0.005935     -0.003488
      0.77510      1.14098      2.90960        -0.003121     -0.003491      0.000472
      0.89536     -1.82674      9.81009        -0.003778      0.002660     -0.000422
      0.86468      1.42566      6.88395        -0.004918     -0.006577      0.001616
      1.45596     -4.95364      9.80404        -0.005780     -0.003370     -0.000367
      1.90056     -1.20501      7.45796        -0.002989     -0.003858     -0.001180
      1.77855     -0.39335      4.86275         0.004121     -0.001410     -0.000146
     -2.12507      1.09011     12.19602        -0.000284      0.003440     -0.001372
      2.05069     -1.31856     12.15366        -0.003565     -0.002071     -0.000046
     -1.77639      5.88888      7.25184        -0.004816     -0.005033      0.000037
      3.35918      1.16772      3.37642        -0.001886     -0.003862     -0.005812
      3.66207      0.89455      6.61315        -0.002837     -0.001286      0.003726
      4.49423      3.40589      6.94293        -0.005280     -0.000102     -0.002705
     -4.65090     -1.82000      8.16566        -0.005492     -0.002945     -0.000590
     -1.91522     -0.23343      8.19261        -0.006940      0.002935     -0.001018
     -1.90477     -0.28567     11.34748        -0.004538      0.005327     -0.002970
     -0.69901      5.04016      6.39540        -0.004657     -0.002147     -0.002007
     -0.59069      1.93205      6.48858        -0.004468     -0.002298     -0.000656
     -0.55672      1.96620      3.31513        -0.002826     -0.000447     -0.001684
      0.70052     -1.93020      8.20417        -0.008650      0.000187     -0.000154
      0.72928     -1.92575     11.41202        -0.007584      0.000447     -0.001122
      0.83519     -5.00845      8.31058        -0.006600     -0.001381     -0.002082
      2.02725      0.24134      3.39735        -0.003581     -0.005382     -0.003365
      4.89230      1.87868      6.46588        -0.006822     -0.000945      0.000410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88274486 eV

  ML energy  without entropy=     -320.88274486  ML energy(sigma->0) =     -320.88274486

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.33701213 E(eV): -.32088274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1812  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30864   -14.22718   -13.88876     0.67547    -0.68977    -0.72847
  in kB     -28.49321   -28.33100   -27.65708     1.34508    -1.37356    -1.45061
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.331     -27.657       1.345      -1.374      -1.451
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08241      0.23615      6.50870        -0.003057     -0.004357      0.001886
      0.66723     -3.90247      4.83319         0.033267      0.005349      0.003697
      1.85309     -3.18794      4.83064         0.035516      0.001132      0.014481
      1.66101     -2.03640      4.85134         0.007830      0.000469      0.001831
     -1.58971      3.44066      8.78279         0.011058     -0.000136      0.005045
      2.42031     -3.45708      5.73569         0.006220      0.001127      0.005488
     -1.10291      5.15981      4.83309        -0.005170     -0.005394     -0.000619
     -4.24547     -3.35623      7.82095         0.000143     -0.000685     -0.002123
     -3.38544     -0.84413      7.88360        -0.004200      0.000692      0.002992
     -1.80216      0.17201      9.77988         0.000125      0.003680     -0.001288
     -1.79624      1.37310      2.46507        -0.002821      0.001585     -0.000239
     -1.76812      1.14199      7.33135        -0.005395      0.001034     -0.002055
     -0.91215      1.81793      4.89543        -0.001079      0.001508     -0.000647
     -0.79374      3.50753      6.93856         0.005355     -0.000925      0.000907
     -0.77460     -1.32068      7.80138        -0.003976      0.001626     -0.000526
     -0.55824     -1.02532     11.86448        -0.004314      0.000365     -0.000450
     -0.32669     -4.46653      4.76887         0.038306      0.018599     -0.005573
      0.66319     -3.50152      7.71047        -0.005813     -0.000120      0.001999
      0.81278      5.58725      6.64831        -0.004909      0.005930     -0.003472
      0.77506      1.14093      2.90961        -0.003115     -0.003475      0.000478
      0.89531     -1.82670      9.81008        -0.003783      0.002647     -0.000421
      0.86462      1.42557      6.88397        -0.004907     -0.006567      0.001607
      1.45589     -4.95369      9.80404        -0.005779     -0.003359     -0.000365
      1.90052     -1.20506      7.45794        -0.002983     -0.003843     -0.001170
      1.77861     -0.39337      4.86275         0.004111     -0.001405     -0.000144
     -2.12507      1.09015     12.19600        -0.000274      0.003432     -0.001364
      2.05064     -1.31859     12.15366        -0.003550     -0.002063     -0.000054
     -1.77645      5.88881      7.25184        -0.004815     -0.005020      0.000037
      3.35916      1.16766      3.37634        -0.001879     -0.003856     -0.005812
      3.66203      0.89453      6.61320        -0.002834     -0.001280      0.003728
      4.49416      3.40589      6.94289        -0.005261     -0.000101     -0.002688
     -4.65094     -1.82002      8.16566        -0.005475     -0.002925     -0.000587
     -1.91528     -0.23341      8.19260        -0.006914      0.002930     -0.001009
     -1.90481     -0.28563     11.34746        -0.004519      0.005311     -0.002949
     -0.69905      5.04014      6.39539        -0.004652     -0.002128     -0.001999
     -0.59072      1.93203      6.48858        -0.004461     -0.002282     -0.000652
     -0.55674      1.96620      3.31512        -0.002825     -0.000439     -0.001672
      0.70045     -1.93020      8.20417        -0.008634      0.000183     -0.000158
      0.72922     -1.92575     11.41201        -0.007564      0.000444     -0.001115
      0.83514     -5.00846      8.31057        -0.006585     -0.001376     -0.002084
      2.02723      0.24130      3.39732        -0.003576     -0.005365     -0.003354
      4.89224      1.87867      6.46588        -0.006810     -0.000940      0.000416
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88285069 eV

  ML energy  without entropy=     -320.88285069  ML energy(sigma->0) =     -320.88285069

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.33868113 E(eV): -.32088285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1813  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30863   -14.22671   -13.88824     0.67602    -0.68922    -0.72883
  in kB     -28.49319   -28.33005   -27.65606     1.34619    -1.37246    -1.45134
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.330     -27.656       1.346      -1.372      -1.451
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08239      0.23611      6.50872        -0.003055     -0.004344      0.001883
      0.66783     -3.90237      4.83325         0.033195      0.005305      0.003665
      1.85373     -3.18792      4.83090         0.035418      0.001131      0.014430
      1.66157     -2.03636      4.85147         0.007803      0.000466      0.001822
     -1.58892      3.44065      8.78315         0.011032     -0.000133      0.005031
      2.42076     -3.45700      5.73609         0.006201      0.001129      0.005472
     -1.10298      5.15974      4.83308        -0.005157     -0.005367     -0.000617
     -4.24547     -3.35623      7.82092         0.000143     -0.000679     -0.002108
     -3.38550     -0.84412      7.88364        -0.004186      0.000697      0.002987
     -1.80216      0.17206      9.77986         0.000138      0.003661     -0.001279
     -1.79628      1.37312      2.46507        -0.002811      0.001584     -0.000243
     -1.76820      1.14200      7.33133        -0.005378      0.001040     -0.002036
     -0.91217      1.81795      4.89542        -0.001089      0.001504     -0.000642
     -0.79367      3.50752      6.93857         0.005339     -0.000916      0.000901
     -0.77465     -1.32065      7.80137        -0.003966      0.001624     -0.000533
     -0.55829     -1.02532     11.86447        -0.004303      0.000358     -0.000437
     -0.32618     -4.46627      4.76880         0.038253      0.018472     -0.005593
      0.66311     -3.50152      7.71050        -0.005797     -0.000122      0.001986
      0.81271      5.58733      6.64827        -0.004902      0.005925     -0.003455
      0.77502      1.14089      2.90962        -0.003108     -0.003460      0.000484
      0.89526     -1.82667      9.81008        -0.003788      0.002633     -0.000420
      0.86455      1.42549      6.88399        -0.004896     -0.006543      0.001596
      1.45581     -4.95373      9.80403        -0.005777     -0.003348     -0.000364
      1.90048     -1.20512      7.45793        -0.002976     -0.003829     -0.001160
      1.77866     -0.39339      4.86275         0.004100     -0.001401     -0.000143
     -2.12508      1.09020     12.19598        -0.000264      0.003425     -0.001356
      2.05059     -1.31861     12.15366        -0.003536     -0.002055     -0.000061
     -1.77652      5.88874      7.25184        -0.004813     -0.005007      0.000037
      3.35913      1.16761      3.37626        -0.001872     -0.003850     -0.005811
      3.66200      0.89451      6.61325        -0.002830     -0.001273      0.003731
      4.49409      3.40589      6.94285        -0.005243     -0.000100     -0.002672
     -4.65098     -1.82004      8.16565        -0.005458     -0.002906     -0.000583
     -1.91533     -0.23339      8.19260        -0.006889      0.002925     -0.001000
     -1.90484     -0.28559     11.34743        -0.004501      0.005294     -0.002928
     -0.69908      5.04012      6.39537        -0.004646     -0.002109     -0.001992
     -0.59076      1.93201      6.48857        -0.004455     -0.002266     -0.000649
     -0.55676      1.96620      3.31510        -0.002823     -0.000431     -0.001660
      0.70039     -1.93019      8.20417        -0.008617      0.000180     -0.000162
      0.72916     -1.92574     11.41200        -0.007544      0.000441     -0.001108
      0.83509     -5.00847      8.31055        -0.006569     -0.001371     -0.002087
      2.02720      0.24126      3.39730        -0.003571     -0.005349     -0.003344
      4.89219      1.87866      6.46588        -0.006799     -0.000936      0.000421
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88295622 eV

  ML energy  without entropy=     -320.88295622  ML energy(sigma->0) =     -320.88295622

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.34034969 E(eV): -.32088296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1814  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30862   -14.22623   -13.88774     0.67658    -0.68866    -0.72920
  in kB     -28.49317   -28.32910   -27.65506     1.34729    -1.37135    -1.45207
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.329     -27.655       1.347      -1.371      -1.452
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08237      0.23608      6.50873        -0.003052     -0.004332      0.001879
      0.66842     -3.90227      4.83332         0.033123      0.005260      0.003633
      1.85436     -3.18790      4.83116         0.035320      0.001130      0.014380
      1.66214     -2.03633      4.85160         0.007775      0.000464      0.001813
     -1.58813      3.44063      8.78351         0.011006     -0.000131      0.005018
      2.42120     -3.45692      5.73648         0.006182      0.001132      0.005456
     -1.10305      5.15966      4.83307        -0.005144     -0.005339     -0.000616
     -4.24547     -3.35624      7.82089         0.000143     -0.000672     -0.002093
     -3.38555     -0.84411      7.88368        -0.004173      0.000702      0.002982
     -1.80216      0.17211      9.77984         0.000151      0.003642     -0.001270
     -1.79632      1.37314      2.46507        -0.002801      0.001583     -0.000247
     -1.76827      1.14201      7.33130        -0.005361      0.001046     -0.002017
     -0.91218      1.81797      4.89541        -0.001100      0.001499     -0.000638
     -0.79360      3.50751      6.93858         0.005323     -0.000907      0.000895
     -0.77471     -1.32063      7.80137        -0.003956      0.001621     -0.000541
     -0.55835     -1.02531     11.86447        -0.004292      0.000352     -0.000424
     -0.32567     -4.46602      4.76873         0.038199      0.018344     -0.005612
      0.66303     -3.50152      7.71052        -0.005781     -0.000125      0.001972
      0.81265      5.58741      6.64822        -0.004895      0.005920     -0.003439
      0.77498      1.14084      2.90962        -0.003101     -0.003444      0.000490
      0.89521     -1.82663      9.81007        -0.003794      0.002619     -0.000419
      0.86449      1.42540      6.88401        -0.004886     -0.006519      0.001584
      1.45573     -4.95378      9.80403        -0.005776     -0.003337     -0.000363
      1.90044     -1.20517      7.45791        -0.002969     -0.003814     -0.001150
      1.77872     -0.39341      4.86275         0.004090     -0.001396     -0.000142
     -2.12508      1.09024     12.19596        -0.000254      0.003417     -0.001347
      2.05054     -1.31864     12.15366        -0.003521     -0.002048     -0.000069
     -1.77658      5.88867      7.25184        -0.004812     -0.004994      0.000037
      3.35911      1.16756      3.37618        -0.001866     -0.003844     -0.005809
      3.66196      0.89450      6.61330        -0.002827     -0.001267      0.003733
      4.49402      3.40589      6.94282        -0.005225     -0.000099     -0.002656
     -4.65103     -1.82007      8.16565        -0.005441     -0.002886     -0.000580
     -1.91538     -0.23336      8.19259        -0.006863      0.002920     -0.000991
     -1.90488     -0.28555     11.34741        -0.004482      0.005278     -0.002908
     -0.69912      5.04011      6.39536        -0.004641     -0.002090     -0.001985
     -0.59079      1.93200      6.48857        -0.004448     -0.002250     -0.000645
     -0.55678      1.96619      3.31509        -0.002822     -0.000423     -0.001648
      0.70032     -1.93019      8.20417        -0.008600      0.000178     -0.000166
      0.72911     -1.92574     11.41199        -0.007524      0.000438     -0.001101
      0.83504     -5.00848      8.31053        -0.006554     -0.001365     -0.002089
      2.02717      0.24122      3.39727        -0.003566     -0.005332     -0.003333
      4.89214      1.87866      6.46588        -0.006788     -0.000932      0.000426
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88306146 eV

  ML energy  without entropy=     -320.88306146  ML energy(sigma->0) =     -320.88306146

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.34201779 E(eV): -.32088306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1815  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30862   -14.22576   -13.88725     0.67712    -0.68810    -0.72957
  in kB     -28.49316   -28.32816   -27.65407     1.34838    -1.37024    -1.45281
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.328     -27.654       1.348      -1.370      -1.453
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08234      0.23604      6.50875        -0.003049     -0.004319      0.001875
      0.66902     -3.90217      4.83339         0.033052      0.005216      0.003601
      1.85500     -3.18788      4.83142         0.035222      0.001129      0.014330
      1.66270     -2.03630      4.85173         0.007748      0.000461      0.001805
     -1.58734      3.44062      8.78387         0.010981     -0.000128      0.005004
      2.42165     -3.45684      5.73687         0.006163      0.001134      0.005440
     -1.10312      5.15959      4.83306        -0.005132     -0.005312     -0.000614
     -4.24547     -3.35625      7.82086         0.000144     -0.000666     -0.002078
     -3.38561     -0.84410      7.88372        -0.004160      0.000707      0.002977
     -1.80215      0.17216      9.77982         0.000163      0.003623     -0.001261
     -1.79636      1.37316      2.46506        -0.002791      0.001582     -0.000251
     -1.76834      1.14203      7.33127        -0.005343      0.001052     -0.001998
     -0.91220      1.81799      4.89541        -0.001110      0.001495     -0.000634
     -0.79352      3.50749      6.93860         0.005307     -0.000898      0.000889
     -0.77476     -1.32061      7.80136        -0.003946      0.001619     -0.000549
     -0.55841     -1.02531     11.86446        -0.004280      0.000346     -0.000411
     -0.32515     -4.46577      4.76865         0.038145      0.018218     -0.005631
      0.66296     -3.50152      7.71055        -0.005764     -0.000128      0.001959
      0.81258      5.58749      6.64817        -0.004888      0.005915     -0.003422
      0.77494      1.14079      2.90963        -0.003094     -0.003428      0.000496
      0.89516     -1.82660      9.81006        -0.003799      0.002606     -0.000418
      0.86442      1.42531      6.88403        -0.004875     -0.006495      0.001573
      1.45566     -4.95382      9.80402        -0.005774     -0.003326     -0.000361
      1.90040     -1.20522      7.45789        -0.002963     -0.003799     -0.001140
      1.77877     -0.39343      4.86275         0.004079     -0.001392     -0.000141
     -2.12509      1.09029     12.19594        -0.000244      0.003410     -0.001339
      2.05050     -1.31867     12.15366        -0.003507     -0.002040     -0.000077
     -1.77665      5.88861      7.25184        -0.004810     -0.004981      0.000038
      3.35908      1.16751      3.37611        -0.001859     -0.003838     -0.005808
      3.66192      0.89448      6.61335        -0.002823     -0.001260      0.003735
      4.49395      3.40589      6.94278        -0.005207     -0.000098     -0.002640
     -4.65107     -1.82009      8.16565        -0.005424     -0.002867     -0.000577
     -1.91544     -0.23334      8.19258        -0.006837      0.002915     -0.000982
     -1.90491     -0.28551     11.34739        -0.004463      0.005262     -0.002887
     -0.69915      5.04009      6.39534        -0.004636     -0.002071     -0.001978
     -0.59083      1.93198      6.48856        -0.004442     -0.002234     -0.000641
     -0.55681      1.96619      3.31508        -0.002821     -0.000415     -0.001636
      0.70026     -1.93019      8.20417        -0.008583      0.000175     -0.000170
      0.72905     -1.92574     11.41198        -0.007504      0.000435     -0.001095
      0.83499     -5.00849      8.31052        -0.006538     -0.001359     -0.002092
      2.02715      0.24118      3.39725        -0.003562     -0.005316     -0.003322
      4.89209      1.87865      6.46589        -0.006776     -0.000928      0.000431
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88316641 eV

  ML energy  without entropy=     -320.88316641  ML energy(sigma->0) =     -320.88316641

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.34368544 E(eV): -.32088317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1816  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30861   -14.22529   -13.88676     0.67767    -0.68755    -0.72993
  in kB     -28.49315   -28.32722   -27.65310     1.34946    -1.36913    -1.45354
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.327     -27.653       1.350      -1.369      -1.453
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08232      0.23601      6.50876        -0.003046     -0.004306      0.001872
      0.66961     -3.90208      4.83345         0.032980      0.005172      0.003570
      1.85563     -3.18786      4.83168         0.035125      0.001127      0.014280
      1.66326     -2.03626      4.85187         0.007721      0.000459      0.001796
     -1.58655      3.44061      8.78424         0.010955     -0.000126      0.004991
      2.42209     -3.45676      5.73727         0.006144      0.001136      0.005425
     -1.10319      5.15952      4.83306        -0.005119     -0.005284     -0.000612
     -4.24546     -3.35626      7.82083         0.000144     -0.000659     -0.002063
     -3.38567     -0.84409      7.88376        -0.004147      0.000712      0.002973
     -1.80215      0.17221      9.77981         0.000175      0.003604     -0.001252
     -1.79640      1.37318      2.46506        -0.002780      0.001580     -0.000254
     -1.76841      1.14204      7.33124        -0.005326      0.001058     -0.001980
     -0.91221      1.81801      4.89540        -0.001120      0.001491     -0.000629
     -0.79345      3.50748      6.93861         0.005291     -0.000890      0.000883
     -0.77481     -1.32059      7.80135        -0.003936      0.001617     -0.000556
     -0.55847     -1.02530     11.86445        -0.004269      0.000339     -0.000398
     -0.32464     -4.46551      4.76858         0.038091      0.018093     -0.005650
      0.66288     -3.50153      7.71058        -0.005748     -0.000131      0.001945
      0.81252      5.58757      6.64813        -0.004881      0.005909     -0.003406
      0.77490      1.14075      2.90963        -0.003087     -0.003413      0.000502
      0.89511     -1.82656      9.81006        -0.003804      0.002592     -0.000417
      0.86435      1.42522      6.88405        -0.004865     -0.006470      0.001561
      1.45558     -4.95387      9.80402        -0.005772     -0.003315     -0.000360
      1.90036     -1.20527      7.45788        -0.002956     -0.003784     -0.001130
      1.77883     -0.39345      4.86274         0.004069     -0.001387     -0.000139
     -2.12509      1.09034     12.19593        -0.000234      0.003402     -0.001331
      2.05045     -1.31870     12.15365        -0.003492     -0.002033     -0.000085
     -1.77671      5.88854      7.25184        -0.004809     -0.004968      0.000038
      3.35906      1.16746      3.37603        -0.001852     -0.003832     -0.005806
      3.66188      0.89446      6.61340        -0.002820     -0.001254      0.003737
      4.49388      3.40589      6.94275        -0.005189     -0.000097     -0.002624
     -4.65111     -1.82011      8.16564        -0.005407     -0.002848     -0.000573
     -1.91549     -0.23332      8.19257        -0.006812      0.002910     -0.000973
     -1.90494     -0.28547     11.34737        -0.004444      0.005245     -0.002867
     -0.69919      5.04007      6.39533        -0.004630     -0.002052     -0.001971
     -0.59086      1.93196      6.48856        -0.004435     -0.002218     -0.000638
     -0.55683      1.96619      3.31507        -0.002819     -0.000408     -0.001624
      0.70019     -1.93019      8.20417        -0.008566      0.000173     -0.000174
      0.72899     -1.92573     11.41197        -0.007484      0.000432     -0.001088
      0.83494     -5.00850      8.31050        -0.006523     -0.001353     -0.002095
      2.02712      0.24114      3.39722        -0.003557     -0.005299     -0.003311
      4.89204      1.87864      6.46589        -0.006764     -0.000923      0.000435
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88327106 eV

  ML energy  without entropy=     -320.88327106  ML energy(sigma->0) =     -320.88327106

      MLFF:  cpu time      0.0103: real time      0.0130
     LOOP+:  cpu time      0.0103: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.34535264 E(eV): -.32088327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1817  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30861   -14.22481   -13.88627     0.67821    -0.68699    -0.73030
  in kB     -28.49314   -28.32628   -27.65214     1.35053    -1.36803    -1.45427
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.326     -27.652       1.351      -1.368      -1.454
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08229      0.23597      6.50878        -0.003043     -0.004294      0.001868
      0.67021     -3.90198      4.83352         0.032908      0.005128      0.003538
      1.85627     -3.18784      4.83194         0.035028      0.001126      0.014231
      1.66382     -2.03623      4.85200         0.007694      0.000456      0.001787
     -1.58576      3.44061      8.78460         0.010929     -0.000123      0.004977
      2.42254     -3.45668      5.73766         0.006125      0.001139      0.005409
     -1.10325      5.15945      4.83305        -0.005106     -0.005257     -0.000610
     -4.24546     -3.35627      7.82080         0.000144     -0.000653     -0.002047
     -3.38572     -0.84408      7.88380        -0.004134      0.000716      0.002968
     -1.80215      0.17226      9.77979         0.000188      0.003586     -0.001243
     -1.79643      1.37320      2.46506        -0.002770      0.001579     -0.000258
     -1.76849      1.14206      7.33121        -0.005309      0.001064     -0.001961
     -0.91222      1.81803      4.89539        -0.001130      0.001487     -0.000625
     -0.79338      3.50747      6.93862         0.005275     -0.000881      0.000877
     -0.77487     -1.32057      7.80135        -0.003926      0.001614     -0.000564
     -0.55853     -1.02530     11.86445        -0.004258      0.000333     -0.000385
     -0.32413     -4.46526      4.76850         0.038037      0.017968     -0.005669
      0.66280     -3.50153      7.71060        -0.005732     -0.000134      0.001932
      0.81245      5.58765      6.64808        -0.004874      0.005904     -0.003390
      0.77485      1.14070      2.90964        -0.003080     -0.003397      0.000508
      0.89506     -1.82653      9.81005        -0.003809      0.002578     -0.000415
      0.86429      1.42513      6.88408        -0.004854     -0.006446      0.001550
      1.45550     -4.95391      9.80401        -0.005770     -0.003304     -0.000359
      1.90032     -1.20532      7.45786        -0.002950     -0.003770     -0.001120
      1.77888     -0.39346      4.86274         0.004058     -0.001383     -0.000138
     -2.12509      1.09038     12.19591        -0.000225      0.003395     -0.001323
      2.05040     -1.31872     12.15365        -0.003478     -0.002025     -0.000092
     -1.77678      5.88847      7.25184        -0.004807     -0.004955      0.000038
      3.35903      1.16741      3.37595        -0.001846     -0.003826     -0.005804
      3.66185      0.89444      6.61345        -0.002816     -0.001248      0.003739
      4.49380      3.40589      6.94271        -0.005171     -0.000096     -0.002608
     -4.65115     -1.82013      8.16564        -0.005390     -0.002829     -0.000570
     -1.91554     -0.23330      8.19256        -0.006786      0.002905     -0.000964
     -1.90498     -0.28543     11.34734        -0.004426      0.005229     -0.002846
     -0.69922      5.04006      6.39531        -0.004625     -0.002033     -0.001965
     -0.59089      1.93194      6.48855        -0.004429     -0.002203     -0.000634
     -0.55685      1.96618      3.31505        -0.002818     -0.000400     -0.001612
      0.70013     -1.93019      8.20417        -0.008549      0.000170     -0.000177
      0.72893     -1.92573     11.41196        -0.007464      0.000429     -0.001081
      0.83489     -5.00851      8.31049        -0.006507     -0.001347     -0.002097
      2.02709      0.24110      3.39719        -0.003552     -0.005283     -0.003301
      4.89198      1.87864      6.46589        -0.006753     -0.000919      0.000440
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88337542 eV

  ML energy  without entropy=     -320.88337542  ML energy(sigma->0) =     -320.88337542

      MLFF:  cpu time      0.0101: real time      0.0155
     LOOP+:  cpu time      0.0101: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.34701939 E(eV): -.32088338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1818  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30860   -14.22434   -13.88580     0.67874    -0.68644    -0.73067
  in kB     -28.49313   -28.32534   -27.65119     1.35160    -1.36692    -1.45500
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.325     -27.651       1.352      -1.367      -1.455
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08227      0.23594      6.50879        -0.003040     -0.004281      0.001864
      0.67080     -3.90189      4.83359         0.032836      0.005085      0.003507
      1.85690     -3.18782      4.83220         0.034931      0.001125      0.014181
      1.66438     -2.03619      4.85213         0.007667      0.000453      0.001778
     -1.58496      3.44060      8.78496         0.010904     -0.000121      0.004964
      2.42298     -3.45660      5.73805         0.006107      0.001141      0.005393
     -1.10332      5.15937      4.83304        -0.005093     -0.005230     -0.000609
     -4.24546     -3.35628      7.82078         0.000145     -0.000647     -0.002032
     -3.38578     -0.84407      7.88384        -0.004121      0.000721      0.002963
     -1.80215      0.17231      9.77977         0.000200      0.003567     -0.001235
     -1.79647      1.37322      2.46505        -0.002760      0.001578     -0.000262
     -1.76856      1.14207      7.33119        -0.005291      0.001069     -0.001942
     -0.91224      1.81805      4.89538        -0.001140      0.001483     -0.000621
     -0.79331      3.50746      6.93863         0.005259     -0.000872      0.000871
     -0.77492     -1.32055      7.80134        -0.003916      0.001612     -0.000571
     -0.55858     -1.02529     11.86444        -0.004247      0.000326     -0.000372
     -0.32361     -4.46502      4.76843         0.037982      0.017844     -0.005688
      0.66272     -3.50153      7.71063        -0.005716     -0.000135      0.001918
      0.81239      5.58773      6.64803        -0.004867      0.005898     -0.003374
      0.77481      1.14065      2.90965        -0.003073     -0.003382      0.000514
      0.89501     -1.82649      9.81005        -0.003814      0.002565     -0.000414
      0.86422      1.42504      6.88410        -0.004842     -0.006422      0.001539
      1.45542     -4.95396      9.80401        -0.005768     -0.003293     -0.000357
      1.90028     -1.20537      7.45785        -0.002943     -0.003755     -0.001110
      1.77894     -0.39348      4.86274         0.004048     -0.001379     -0.000137
     -2.12510      1.09043     12.19589        -0.000215      0.003387     -0.001314
      2.05035     -1.31875     12.15365        -0.003463     -0.002017     -0.000100
     -1.77684      5.88840      7.25184        -0.004805     -0.004942      0.000038
      3.35901      1.16735      3.37587        -0.001840     -0.003820     -0.005802
      3.66181      0.89443      6.61350        -0.002813     -0.001241      0.003741
      4.49373      3.40588      6.94267        -0.005153     -0.000095     -0.002592
     -4.65119     -1.82016      8.16563        -0.005374     -0.002810     -0.000567
     -1.91559     -0.23327      8.19256        -0.006761      0.002900     -0.000955
     -1.90501     -0.28539     11.34732        -0.004408      0.005213     -0.002826
     -0.69926      5.04004      6.39530        -0.004620     -0.002014     -0.001958
     -0.59093      1.93193      6.48855        -0.004423     -0.002187     -0.000631
     -0.55687      1.96618      3.31504        -0.002817     -0.000392     -0.001600
      0.70006     -1.93019      8.20416        -0.008532      0.000167     -0.000181
      0.72887     -1.92572     11.41196        -0.007444      0.000426     -0.001074
      0.83484     -5.00852      8.31047        -0.006492     -0.001342     -0.002099
      2.02706      0.24105      3.39717        -0.003547     -0.005267     -0.003290
      4.89193      1.87863      6.46590        -0.006741     -0.000915      0.000445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88347949 eV

  ML energy  without entropy=     -320.88347949  ML energy(sigma->0) =     -320.88347949

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.34868570 E(eV): -.32088348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1819  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30860   -14.22387   -13.88533     0.67927    -0.68588    -0.73103
  in kB     -28.49313   -28.32441   -27.65026     1.35266    -1.36582    -1.45573
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.324     -27.650       1.353      -1.366      -1.456
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08224      0.23590      6.50881        -0.003037     -0.004268      0.001860
      0.67139     -3.90179      4.83365         0.032765      0.005042      0.003475
      1.85753     -3.18780      4.83246         0.034834      0.001124      0.014132
      1.66494     -2.03616      4.85226         0.007640      0.000451      0.001770
     -1.58417      3.44059      8.78532         0.010878     -0.000118      0.004950
      2.42343     -3.45652      5.73844         0.006088      0.001143      0.005378
     -1.10339      5.15930      4.83303        -0.005081     -0.005203     -0.000607
     -4.24546     -3.35629      7.82075         0.000145     -0.000641     -0.002017
     -3.38584     -0.84406      7.88388        -0.004108      0.000725      0.002958
     -1.80215      0.17236      9.77975         0.000212      0.003548     -0.001226
     -1.79651      1.37324      2.46505        -0.002750      0.001577     -0.000266
     -1.76863      1.14208      7.33116        -0.005274      0.001075     -0.001924
     -0.91225      1.81807      4.89537        -0.001150      0.001479     -0.000617
     -0.79324      3.50744      6.93865         0.005242     -0.000864      0.000865
     -0.77497     -1.32052      7.80133        -0.003905      0.001609     -0.000579
     -0.55864     -1.02529     11.86444        -0.004235      0.000320     -0.000360
     -0.32310     -4.46477      4.76835         0.037927      0.017721     -0.005708
      0.66264     -3.50153      7.71066        -0.005700     -0.000136      0.001905
      0.81232      5.58781      6.64799        -0.004859      0.005893     -0.003358
      0.77477      1.14061      2.90965        -0.003066     -0.003367      0.000520
      0.89495     -1.82646      9.81004        -0.003819      0.002551     -0.000413
      0.86416      1.42496      6.88412        -0.004831     -0.006398      0.001527
      1.45535     -4.95400      9.80400        -0.005766     -0.003282     -0.000356
      1.90024     -1.20543      7.45783        -0.002936     -0.003740     -0.001100
      1.77899     -0.39350      4.86274         0.004038     -0.001375     -0.000135
     -2.12510      1.09047     12.19587        -0.000206      0.003379     -0.001307
      2.05031     -1.31878     12.15365        -0.003449     -0.002010     -0.000108
     -1.77690      5.88834      7.25184        -0.004804     -0.004929      0.000038
      3.35898      1.16730      3.37580        -0.001833     -0.003814     -0.005800
      3.66177      0.89441      6.61355        -0.002809     -0.001235      0.003742
      4.49366      3.40588      6.94264        -0.005135     -0.000093     -0.002576
     -4.65123     -1.82018      8.16563        -0.005357     -0.002791     -0.000564
     -1.91565     -0.23325      8.19255        -0.006736      0.002895     -0.000947
     -1.90505     -0.28535     11.34730        -0.004390      0.005197     -0.002806
     -0.69929      5.04002      6.39528        -0.004614     -0.001996     -0.001951
     -0.59096      1.93191      6.48854        -0.004417     -0.002171     -0.000628
     -0.55689      1.96618      3.31503        -0.002815     -0.000385     -0.001588
      0.69999     -1.93019      8.20416        -0.008516      0.000164     -0.000185
      0.72882     -1.92572     11.41195        -0.007424      0.000422     -0.001067
      0.83479     -5.00853      8.31045        -0.006476     -0.001337     -0.002101
      2.02704      0.24101      3.39714        -0.003542     -0.005250     -0.003279
      4.89188      1.87862      6.46590        -0.006729     -0.000910      0.000449
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88358327 eV

  ML energy  without entropy=     -320.88358327  ML energy(sigma->0) =     -320.88358327

      MLFF:  cpu time      0.0112: real time      0.0120
     LOOP+:  cpu time      0.0112: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.35035156 E(eV): -.32088358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1820  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30860   -14.22340   -13.88487     0.67980    -0.68533    -0.73140
  in kB     -28.49312   -28.32347   -27.64934     1.35371    -1.36472    -1.45646
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.493     -28.323     -27.649       1.354      -1.365      -1.456
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08222      0.23587      6.50882        -0.003035     -0.004255      0.001856
      0.67199     -3.90170      4.83372         0.032694      0.004999      0.003444
      1.85817     -3.18778      4.83272         0.034738      0.001122      0.014082
      1.66550     -2.03613      4.85239         0.007614      0.000448      0.001761
     -1.58338      3.44058      8.78568         0.010853     -0.000116      0.004937
      2.42387     -3.45644      5.73884         0.006069      0.001145      0.005362
     -1.10346      5.15923      4.83302        -0.005068     -0.005176     -0.000605
     -4.24546     -3.35630      7.82072         0.000145     -0.000634     -0.002003
     -3.38589     -0.84406      7.88392        -0.004095      0.000730      0.002953
     -1.80215      0.17241      9.77974         0.000224      0.003529     -0.001217
     -1.79655      1.37327      2.46505        -0.002739      0.001575     -0.000270
     -1.76870      1.14210      7.33113        -0.005257      0.001080     -0.001905
     -0.91227      1.81809      4.89536        -0.001161      0.001474     -0.000613
     -0.79316      3.50743      6.93866         0.005226     -0.000855      0.000859
     -0.77503     -1.32050      7.80133        -0.003895      0.001607     -0.000586
     -0.55870     -1.02528     11.86443        -0.004224      0.000314     -0.000347
     -0.32258     -4.46452      4.76828         0.037872      0.017599     -0.005726
      0.66257     -3.50153      7.71068        -0.005683     -0.000135      0.001892
      0.81225      5.58789      6.64794        -0.004852      0.005887     -0.003342
      0.77473      1.14056      2.90966        -0.003059     -0.003351      0.000527
      0.89490     -1.82642      9.81004        -0.003825      0.002538     -0.000412
      0.86409      1.42487      6.88414        -0.004818     -0.006374      0.001516
      1.45527     -4.95405      9.80400        -0.005763     -0.003271     -0.000354
      1.90020     -1.20548      7.45782        -0.002930     -0.003726     -0.001090
      1.77905     -0.39352      4.86274         0.004027     -0.001371     -0.000134
     -2.12510      1.09052     12.19585        -0.000197      0.003371     -0.001299
      2.05026     -1.31881     12.15365        -0.003435     -0.002002     -0.000115
     -1.77697      5.88827      7.25185        -0.004802     -0.004916      0.000039
      3.35896      1.16725      3.37572        -0.001827     -0.003808     -0.005797
      3.66173      0.89439      6.61360        -0.002806     -0.001229      0.003744
      4.49359      3.40588      6.94260        -0.005117     -0.000092     -0.002561
     -4.65128     -1.82020      8.16562        -0.005340     -0.002772     -0.000560
     -1.91570     -0.23323      8.19254        -0.006711      0.002889     -0.000938
     -1.90508     -0.28531     11.34728        -0.004371      0.005180     -0.002785
     -0.69933      5.04001      6.39527        -0.004609     -0.001978     -0.001944
     -0.59100      1.93189      6.48854        -0.004411     -0.002155     -0.000625
     -0.55691      1.96617      3.31501        -0.002814     -0.000377     -0.001576
      0.69993     -1.93018      8.20416        -0.008499      0.000160     -0.000189
      0.72876     -1.92572     11.41194        -0.007405      0.000419     -0.001061
      0.83474     -5.00854      8.31044        -0.006461     -0.001333     -0.002103
      2.02701      0.24097      3.39712        -0.003536     -0.005234     -0.003268
      4.89183      1.87861      6.46590        -0.006717     -0.000906      0.000453
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88368676 eV

  ML energy  without entropy=     -320.88368676  ML energy(sigma->0) =     -320.88368676

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.35201697 E(eV): -.32088369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1821  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30860   -14.22294   -13.88442     0.68032    -0.68478    -0.73177
  in kB     -28.49312   -28.32254   -27.64843     1.35475    -1.36362    -1.45719
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.323     -27.648       1.355      -1.364      -1.457
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08220      0.23584      6.50884        -0.003032     -0.004242      0.001853
      0.67258     -3.90160      4.83378         0.032622      0.004956      0.003413
      1.85880     -3.18776      4.83297         0.034641      0.001121      0.014033
      1.66606     -2.03609      4.85252         0.007587      0.000445      0.001753
     -1.58259      3.44057      8.78604         0.010827     -0.000113      0.004923
      2.42432     -3.45635      5.73923         0.006050      0.001147      0.005347
     -1.10353      5.15916      4.83302        -0.005056     -0.005149     -0.000604
     -4.24545     -3.35631      7.82069         0.000145     -0.000628     -0.001988
     -3.38595     -0.84405      7.88396        -0.004082      0.000735      0.002948
     -1.80214      0.17246      9.77972         0.000236      0.003511     -0.001209
     -1.79658      1.37329      2.46504        -0.002729      0.001574     -0.000273
     -1.76878      1.14211      7.33110        -0.005239      0.001086     -0.001887
     -0.91228      1.81811      4.89535        -0.001171      0.001470     -0.000609
     -0.79309      3.50742      6.93867         0.005210     -0.000846      0.000853
     -0.77508     -1.32048      7.80132        -0.003885      0.001604     -0.000594
     -0.55876     -1.02528     11.86443        -0.004213      0.000308     -0.000335
     -0.32207     -4.46428      4.76820         0.037817      0.017477     -0.005745
      0.66249     -3.50153      7.71071        -0.005667     -0.000134      0.001878
      0.81219      5.58797      6.64790        -0.004845      0.005881     -0.003326
      0.77469      1.14051      2.90967        -0.003052     -0.003336      0.000533
      0.89485     -1.82638      9.81003        -0.003829      0.002524     -0.000411
      0.86402      1.42478      6.88416        -0.004806     -0.006351      0.001504
      1.45519     -4.95409      9.80399        -0.005761     -0.003260     -0.000353
      1.90016     -1.20553      7.45780        -0.002923     -0.003711     -0.001080
      1.77910     -0.39354      4.86273         0.004017     -0.001367     -0.000132
     -2.12511      1.09057     12.19583        -0.000188      0.003363     -0.001291
      2.05021     -1.31884     12.15365        -0.003421     -0.001995     -0.000123
     -1.77703      5.88820      7.25185        -0.004799     -0.004903      0.000039
      3.35893      1.16720      3.37564        -0.001821     -0.003802     -0.005795
      3.66169      0.89438      6.61365        -0.002802     -0.001223      0.003745
      4.49352      3.40588      6.94257        -0.005099     -0.000091     -0.002545
     -4.65132     -1.82022      8.16562        -0.005324     -0.002754     -0.000557
     -1.91575     -0.23321      8.19253        -0.006686      0.002884     -0.000929
     -1.90512     -0.28527     11.34725        -0.004353      0.005164     -0.002765
     -0.69937      5.03999      6.39525        -0.004603     -0.001959     -0.001937
     -0.59103      1.93187      6.48853        -0.004405     -0.002139     -0.000622
     -0.55694      1.96617      3.31500        -0.002813     -0.000370     -0.001564
      0.69986     -1.93018      8.20416        -0.008482      0.000156     -0.000193
      0.72870     -1.92571     11.41193        -0.007385      0.000416     -0.001054
      0.83469     -5.00855      8.31042        -0.006446     -0.001329     -0.002104
      2.02698      0.24093      3.39709        -0.003531     -0.005218     -0.003256
      4.89178      1.87861      6.46591        -0.006705     -0.000902      0.000458
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88378996 eV

  ML energy  without entropy=     -320.88378996  ML energy(sigma->0) =     -320.88378996

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.35368193 E(eV): -.32088379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1822  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30860   -14.22247   -13.88397     0.68084    -0.68422    -0.73214
  in kB     -28.49313   -28.32161   -27.64754     1.35578    -1.36252    -1.45792
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.322     -27.648       1.356      -1.363      -1.458
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08217      0.23580      6.50885        -0.003029     -0.004228      0.001849
      0.67318     -3.90151      4.83385         0.032550      0.004914      0.003382
      1.85944     -3.18774      4.83323         0.034545      0.001119      0.013984
      1.66661     -2.03606      4.85265         0.007561      0.000443      0.001744
     -1.58180      3.44056      8.78640         0.010802     -0.000111      0.004910
      2.42476     -3.45627      5.73962         0.006032      0.001148      0.005331
     -1.10360      5.15909      4.83301        -0.005043     -0.005122     -0.000602
     -4.24545     -3.35632      7.82066         0.000145     -0.000622     -0.001973
     -3.38600     -0.84404      7.88400        -0.004069      0.000739      0.002943
     -1.80214      0.17251      9.77970         0.000248      0.003492     -0.001200
     -1.79662      1.37331      2.46504        -0.002719      0.001573     -0.000277
     -1.76885      1.14213      7.33108        -0.005222      0.001091     -0.001868
     -0.91230      1.81813      4.89535        -0.001181      0.001466     -0.000604
     -0.79302      3.50741      6.93868         0.005194     -0.000838      0.000847
     -0.77513     -1.32046      7.80131        -0.003875      0.001601     -0.000601
     -0.55881     -1.02528     11.86442        -0.004202      0.000302     -0.000322
     -0.32155     -4.46403      4.76812         0.037761      0.017357     -0.005764
      0.66241     -3.50154      7.71074        -0.005651     -0.000133      0.001865
      0.81212      5.58805      6.64785        -0.004838      0.005875     -0.003310
      0.77464      1.14047      2.90967        -0.003045     -0.003321      0.000539
      0.89480     -1.82635      9.81002        -0.003834      0.002510     -0.000410
      0.86396      1.42469      6.88418        -0.004794     -0.006327      0.001493
      1.45511     -4.95414      9.80399        -0.005758     -0.003248     -0.000352
      1.90012     -1.20558      7.45779        -0.002916     -0.003697     -0.001069
      1.77916     -0.39356      4.86273         0.004007     -0.001363     -0.000131
     -2.12511      1.09061     12.19582        -0.000179      0.003355     -0.001283
      2.05016     -1.31886     12.15365        -0.003406     -0.001987     -0.000130
     -1.77710      5.88814      7.25185        -0.004797     -0.004889      0.000039
      3.35891      1.16715      3.37556        -0.001815     -0.003796     -0.005792
      3.66165      0.89436      6.61370        -0.002798     -0.001216      0.003746
      4.49345      3.40588      6.94253        -0.005081     -0.000090     -0.002529
     -4.65136     -1.82024      8.16561        -0.005307     -0.002735     -0.000554
     -1.91581     -0.23318      8.19253        -0.006661      0.002879     -0.000920
     -1.90515     -0.28522     11.34723        -0.004336      0.005148     -0.002745
     -0.69940      5.03998      6.39524        -0.004598     -0.001941     -0.001930
     -0.59107      1.93186      6.48853        -0.004399     -0.002124     -0.000619
     -0.55696      1.96617      3.31499        -0.002811     -0.000362     -0.001552
      0.69980     -1.93018      8.20416        -0.008465      0.000152     -0.000197
      0.72864     -1.92571     11.41192        -0.007365      0.000413     -0.001047
      0.83464     -5.00856      8.31041        -0.006430     -0.001325     -0.002106
      2.02695      0.24089      3.39707        -0.003526     -0.005201     -0.003245
      4.89172      1.87860      6.46591        -0.006693     -0.000897      0.000462
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88389287 eV

  ML energy  without entropy=     -320.88389287  ML energy(sigma->0) =     -320.88389287

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.35534646 E(eV): -.32088389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1823  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30861   -14.22200   -13.88353     0.68136    -0.68367    -0.73250
  in kB     -28.49314   -28.32068   -27.64667     1.35681    -1.36142    -1.45865
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.321     -27.647       1.357      -1.361      -1.459
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08215      0.23577      6.50887        -0.003026     -0.004215      0.001845
      0.67377     -3.90142      4.83391         0.032479      0.004872      0.003351
      1.86007     -3.18772      4.83349         0.034450      0.001117      0.013935
      1.66717     -2.03603      4.85278         0.007534      0.000440      0.001736
     -1.58101      3.44055      8.78676         0.010777     -0.000108      0.004896
      2.42520     -3.45619      5.74001         0.006013      0.001150      0.005315
     -1.10367      5.15901      4.83300        -0.005031     -0.005096     -0.000601
     -4.24545     -3.35633      7.82064         0.000146     -0.000616     -0.001958
     -3.38606     -0.84403      7.88404        -0.004056      0.000743      0.002938
     -1.80214      0.17256      9.77969         0.000260      0.003474     -0.001191
     -1.79666      1.37333      2.46504        -0.002709      0.001571     -0.000281
     -1.76892      1.14214      7.33105        -0.005205      0.001096     -0.001850
     -0.91231      1.81815      4.89534        -0.001191      0.001462     -0.000600
     -0.79295      3.50739      6.93869         0.005178     -0.000829      0.000841
     -0.77519     -1.32044      7.80130        -0.003864      0.001599     -0.000609
     -0.55887     -1.02527     11.86442        -0.004191      0.000296     -0.000310
     -0.32103     -4.46379      4.76805         0.037705      0.017237     -0.005783
      0.66233     -3.50154      7.71076        -0.005635     -0.000132      0.001851
      0.81206      5.58813      6.64780        -0.004831      0.005868     -0.003294
      0.77460      1.14042      2.90968        -0.003038     -0.003306      0.000546
      0.89475     -1.82631      9.81002        -0.003839      0.002497     -0.000409
      0.86389      1.42461      6.88420        -0.004781     -0.006304      0.001481
      1.45503     -4.95418      9.80399        -0.005755     -0.003237     -0.000350
      1.90008     -1.20563      7.45777        -0.002910     -0.003682     -0.001059
      1.77921     -0.39358      4.86273         0.003996     -0.001359     -0.000129
     -2.12511      1.09066     12.19580        -0.000170      0.003347     -0.001275
      2.05012     -1.31889     12.15365        -0.003392     -0.001980     -0.000138
     -1.77717      5.88807      7.25185        -0.004795     -0.004876      0.000039
      3.35888      1.16709      3.37548        -0.001809     -0.003790     -0.005789
      3.66162      0.89434      6.61375        -0.002794     -0.001210      0.003747
      4.49338      3.40588      6.94250        -0.005064     -0.000089     -0.002513
     -4.65140     -1.82027      8.16561        -0.005291     -0.002716     -0.000551
     -1.91586     -0.23316      8.19252        -0.006636      0.002874     -0.000911
     -1.90519     -0.28518     11.34721        -0.004318      0.005132     -0.002725
     -0.69944      5.03996      6.39522        -0.004592     -0.001923     -0.001923
     -0.59110      1.93184      6.48852        -0.004394     -0.002108     -0.000616
     -0.55698      1.96616      3.31498        -0.002810     -0.000355     -0.001540
      0.69973     -1.93018      8.20416        -0.008448      0.000147     -0.000201
      0.72859     -1.92571     11.41191        -0.007346      0.000410     -0.001040
      0.83459     -5.00857      8.31039        -0.006415     -0.001321     -0.002107
      2.02693      0.24085      3.39704        -0.003520     -0.005185     -0.003234
      4.89167      1.87859      6.46591        -0.006681     -0.000893      0.000466
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88399549 eV

  ML energy  without entropy=     -320.88399549  ML energy(sigma->0) =     -320.88399549

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.35701054 E(eV): -.32088400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1824  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30861   -14.22152   -13.88309     0.68186    -0.68313    -0.73287
  in kB     -28.49314   -28.31971   -27.64580     1.35781    -1.36033    -1.45938
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.320     -27.646       1.358      -1.360      -1.459
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08212      0.23573      6.50888        -0.003023     -0.004202      0.001841
      0.67437     -3.90133      4.83397         0.032408      0.004830      0.003320
      1.86070     -3.18770      4.83375         0.034354      0.001116      0.013886
      1.66773     -2.03600      4.85291         0.007508      0.000437      0.001727
     -1.58022      3.44054      8.78712         0.010751     -0.000106      0.004883
      2.42565     -3.45611      5.74040         0.005996      0.001149      0.005301
     -1.10374      5.15894      4.83299        -0.005018     -0.005069     -0.000599
     -4.24545     -3.35633      7.82061         0.000144     -0.000607     -0.001945
     -3.38612     -0.84402      7.88408        -0.004044      0.000748      0.002933
     -1.80214      0.17260      9.77967         0.000271      0.003455     -0.001183
     -1.79670      1.37335      2.46503        -0.002699      0.001570     -0.000285
     -1.76899      1.14216      7.33102        -0.005188      0.001101     -0.001832
     -0.91233      1.81817      4.89533        -0.001201      0.001458     -0.000596
     -0.79288      3.50738      6.93871         0.005162     -0.000821      0.000835
     -0.77524     -1.32041      7.80129        -0.003854      0.001596     -0.000616
     -0.55893     -1.02527     11.86441        -0.004180      0.000289     -0.000297
     -0.32052     -4.46354      4.76797         0.037649      0.017118     -0.005802
      0.66225     -3.50154      7.71079        -0.005619     -0.000130      0.001838
      0.81199      5.58821      6.64776        -0.004823      0.005862     -0.003279
      0.77456      1.14037      2.90969        -0.003031     -0.003291      0.000552
      0.89470     -1.82628      9.81001        -0.003843      0.002483     -0.000408
      0.86383      1.42452      6.88422        -0.004769     -0.006281      0.001470
      1.45496     -4.95423      9.80398        -0.005753     -0.003225     -0.000349
      1.90004     -1.20568      7.45776        -0.002903     -0.003667     -0.001049
      1.77927     -0.39360      4.86273         0.003986     -0.001356     -0.000128
     -2.12512      1.09070     12.19578        -0.000161      0.003340     -0.001267
      2.05007     -1.31892     12.15365        -0.003378     -0.001972     -0.000145
     -1.77723      5.88800      7.25185        -0.004793     -0.004863      0.000039
      3.35886      1.16704      3.37540        -0.001803     -0.003784     -0.005785
      3.66158      0.89433      6.61380        -0.002790     -0.001204      0.003747
      4.49331      3.40588      6.94246        -0.005046     -0.000089     -0.002497
     -4.65144     -1.82029      8.16560        -0.005275     -0.002698     -0.000548
     -1.91591     -0.23314      8.19251        -0.006611      0.002868     -0.000903
     -1.90522     -0.28514     11.34719        -0.004300      0.005115     -0.002706
     -0.69947      5.03995      6.39521        -0.004587     -0.001905     -0.001917
     -0.59113      1.93182      6.48852        -0.004388     -0.002092     -0.000613
     -0.55700      1.96616      3.31496        -0.002809     -0.000347     -0.001528
      0.69966     -1.93018      8.20416        -0.008431      0.000143     -0.000205
      0.72853     -1.92570     11.41191        -0.007326      0.000407     -0.001033
      0.83454     -5.00858      8.31037        -0.006400     -0.001317     -0.002108
      2.02690      0.24081      3.39702        -0.003515     -0.005169     -0.003223
      4.89162      1.87859      6.46592        -0.006669     -0.000889      0.000470
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88409783 eV

  ML energy  without entropy=     -320.88409783  ML energy(sigma->0) =     -320.88409783

      MLFF:  cpu time      0.0100: real time      0.0140
     LOOP+:  cpu time      0.0100: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.35867417 E(eV): -.32088410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1825  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30861   -14.22105   -13.88267     0.68237    -0.68257    -0.73323
  in kB     -28.49315   -28.31879   -27.64495     1.35882    -1.35923    -1.46011
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.319     -27.645       1.359      -1.359      -1.460
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08210      0.23570      6.50890        -0.003020     -0.004189      0.001837
      0.67497     -3.90123      4.83404         0.032336      0.004789      0.003289
      1.86134     -3.18768      4.83400         0.034259      0.001114      0.013839
      1.66828     -2.03596      4.85303         0.007482      0.000435      0.001719
     -1.57942      3.44053      8.78748         0.010726     -0.000104      0.004870
      2.42609     -3.45602      5.74079         0.005977      0.001150      0.005285
     -1.10381      5.15887      4.83298        -0.005006     -0.005042     -0.000597
     -4.24545     -3.35634      7.82058         0.000144     -0.000601     -0.001930
     -3.38617     -0.84401      7.88412        -0.004031      0.000752      0.002928
     -1.80213      0.17265      9.77965         0.000283      0.003437     -0.001174
     -1.79673      1.37337      2.46503        -0.002689      0.001568     -0.000288
     -1.76906      1.14217      7.33100        -0.005170      0.001107     -0.001814
     -0.91235      1.81819      4.89532        -0.001211      0.001453     -0.000592
     -0.79281      3.50737      6.93872         0.005145     -0.000812      0.000829
     -0.77529     -1.32039      7.80129        -0.003844      0.001593     -0.000623
     -0.55899     -1.02526     11.86441        -0.004169      0.000284     -0.000285
     -0.32000     -4.46330      4.76789         0.037592      0.016999     -0.005820
      0.66218     -3.50154      7.71081        -0.005603     -0.000130      0.001824
      0.81192      5.58829      6.64771        -0.004816      0.005856     -0.003263
      0.77452      1.14033      2.90970        -0.003025     -0.003276      0.000559
      0.89464     -1.82625      9.81001        -0.003848      0.002469     -0.000407
      0.86376      1.42443      6.88425        -0.004756     -0.006257      0.001458
      1.45488     -4.95427      9.80398        -0.005750     -0.003214     -0.000348
      1.90000     -1.20573      7.45774        -0.002896     -0.003653     -0.001039
      1.77932     -0.39361      4.86273         0.003976     -0.001352     -0.000126
     -2.12512      1.09075     12.19576        -0.000153      0.003332     -0.001259
      2.05002     -1.31895     12.15365        -0.003364     -0.001965     -0.000153
     -1.77730      5.88793      7.25185        -0.004790     -0.004850      0.000040
      3.35883      1.16699      3.37532        -0.001796     -0.003778     -0.005782
      3.66154      0.89431      6.61385        -0.002786     -0.001198      0.003748
      4.49324      3.40588      6.94243        -0.005028     -0.000088     -0.002482
     -4.65148     -1.82031      8.16560        -0.005258     -0.002679     -0.000544
     -1.91596     -0.23312      8.19250        -0.006586      0.002862     -0.000894
     -1.90525     -0.28510     11.34717        -0.004282      0.005099     -0.002686
     -0.69951      5.03993      6.39519        -0.004581     -0.001887     -0.001910
     -0.59117      1.93181      6.48851        -0.004381     -0.002077     -0.000609
     -0.55702      1.96616      3.31495        -0.002807     -0.000340     -0.001516
      0.69960     -1.93018      8.20415        -0.008414      0.000139     -0.000208
      0.72847     -1.92570     11.41190        -0.007307      0.000404     -0.001027
      0.83449     -5.00860      8.31036        -0.006385     -0.001313     -0.002110
      2.02687      0.24077      3.39699        -0.003510     -0.005153     -0.003211
      4.89157      1.87858      6.46592        -0.006657     -0.000884      0.000474
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88419988 eV

  ML energy  without entropy=     -320.88419988  ML energy(sigma->0) =     -320.88419988

      MLFF:  cpu time      0.0102: real time      0.0144
     LOOP+:  cpu time      0.0102: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.36033737 E(eV): -.32088420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1826  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30862   -14.22059   -13.88225     0.68288    -0.68202    -0.73360
  in kB     -28.49316   -28.31786   -27.64412     1.35983    -1.35813    -1.46084
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.318     -27.644       1.360      -1.358      -1.461
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08207      0.23566      6.50891        -0.003017     -0.004176      0.001834
      0.67556     -3.90114      4.83410         0.032265      0.004748      0.003258
      1.86197     -3.18766      4.83426         0.034165      0.001111      0.013791
      1.66884     -2.03593      4.85316         0.007456      0.000432      0.001711
     -1.57863      3.44052      8.78784         0.010701     -0.000101      0.004856
      2.42653     -3.45594      5.74119         0.005958      0.001152      0.005268
     -1.10388      5.15880      4.83297        -0.004993     -0.005016     -0.000595
     -4.24544     -3.35635      7.82055         0.000145     -0.000596     -0.001915
     -3.38623     -0.84400      7.88416        -0.004018      0.000756      0.002923
     -1.80213      0.17270      9.77964         0.000294      0.003418     -0.001166
     -1.79677      1.37339      2.46503        -0.002679      0.001567     -0.000292
     -1.76914      1.14219      7.33097        -0.005153      0.001112     -0.001796
     -0.91236      1.81821      4.89531        -0.001221      0.001449     -0.000588
     -0.79274      3.50736      6.93873         0.005129     -0.000804      0.000823
     -0.77535     -1.32037      7.80128        -0.003834      0.001591     -0.000630
     -0.55905     -1.02526     11.86440        -0.004158      0.000278     -0.000273
     -0.31948     -4.46306      4.76781         0.037535      0.016882     -0.005839
      0.66210     -3.50154      7.71084        -0.005587     -0.000129      0.001811
      0.81186      5.58837      6.64767        -0.004809      0.005849     -0.003247
      0.77448      1.14028      2.90970        -0.003018     -0.003261      0.000565
      0.89459     -1.82621      9.81000        -0.003852      0.002456     -0.000406
      0.86370      1.42434      6.88427        -0.004744     -0.006234      0.001446
      1.45480     -4.95431      9.80397        -0.005746     -0.003202     -0.000346
      1.89996     -1.20578      7.45773        -0.002890     -0.003638     -0.001029
      1.77938     -0.39363      4.86273         0.003966     -0.001349     -0.000125
     -2.12512      1.09080     12.19575        -0.000145      0.003324     -0.001252
      2.04998     -1.31897     12.15364        -0.003350     -0.001957     -0.000160
     -1.77736      5.88787      7.25185        -0.004788     -0.004836      0.000040
      3.35881      1.16694      3.37524        -0.001790     -0.003771     -0.005778
      3.66150      0.89429      6.61390        -0.002782     -0.001192      0.003748
      4.49317      3.40587      6.94239        -0.005011     -0.000087     -0.002466
     -4.65153     -1.82033      8.16560        -0.005242     -0.002661     -0.000541
     -1.91601     -0.23309      8.19250        -0.006561      0.002856     -0.000886
     -1.90529     -0.28506     11.34714        -0.004265      0.005082     -0.002666
     -0.69954      5.03992      6.39517        -0.004576     -0.001870     -0.001903
     -0.59120      1.93179      6.48851        -0.004375     -0.002061     -0.000606
     -0.55704      1.96615      3.31494        -0.002806     -0.000333     -0.001504
      0.69953     -1.93018      8.20415        -0.008397      0.000136     -0.000212
      0.72841     -1.92570     11.41189        -0.007287      0.000401     -0.001020
      0.83444     -5.00861      8.31034        -0.006370     -0.001308     -0.002111
      2.02684      0.24073      3.39696        -0.003505     -0.005137     -0.003200
      4.89151      1.87857      6.46592        -0.006645     -0.000880      0.000478
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88430165 eV

  ML energy  without entropy=     -320.88430165  ML energy(sigma->0) =     -320.88430165

      MLFF:  cpu time      0.0101: real time      0.0378
     LOOP+:  cpu time      0.0101: real time      0.0378

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.36200013 E(eV): -.32088430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1827  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30863   -14.22013   -13.88184     0.68338    -0.68147    -0.73397
  in kB     -28.49318   -28.31694   -27.64330     1.36083    -1.35703    -1.46157
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.317     -27.643       1.361      -1.357      -1.462
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08205      0.23563      6.50893        -0.003014     -0.004163      0.001830
      0.67616     -3.90105      4.83416         0.032194      0.004707      0.003227
      1.86260     -3.18764      4.83451         0.034070      0.001109      0.013743
      1.66939     -2.03590      4.85329         0.007431      0.000429      0.001703
     -1.57784      3.44052      8.78820         0.010675     -0.000099      0.004843
      2.42697     -3.45586      5.74158         0.005939      0.001154      0.005252
     -1.10395      5.15873      4.83297        -0.004981     -0.004990     -0.000594
     -4.24544     -3.35636      7.82053         0.000145     -0.000591     -0.001901
     -3.38628     -0.84399      7.88420        -0.004005      0.000761      0.002918
     -1.80213      0.17275      9.77962         0.000306      0.003400     -0.001157
     -1.79681      1.37342      2.46502        -0.002668      0.001565     -0.000296
     -1.76921      1.14220      7.33095        -0.005136      0.001117     -0.001778
     -0.91238      1.81823      4.89530        -0.001231      0.001445     -0.000584
     -0.79266      3.50735      6.93874         0.005113     -0.000796      0.000817
     -0.77540     -1.32035      7.80127        -0.003824      0.001588     -0.000637
     -0.55910     -1.02525     11.86440        -0.004147      0.000272     -0.000261
     -0.31896     -4.46282      4.76773         0.037479      0.016765     -0.005857
      0.66202     -3.50155      7.71087        -0.005571     -0.000129      0.001797
      0.81179      5.58845      6.64762        -0.004801      0.005843     -0.003232
      0.77444      1.14024      2.90971        -0.003011     -0.003246      0.000572
      0.89454     -1.82618      9.81000        -0.003857      0.002442     -0.000404
      0.86363      1.42426      6.88429        -0.004732     -0.006211      0.001434
      1.45472     -4.95436      9.80397        -0.005743     -0.003191     -0.000345
      1.89992     -1.20583      7.45771        -0.002883     -0.003623     -0.001018
      1.77943     -0.39365      4.86272         0.003956     -0.001345     -0.000124
     -2.12512      1.09084     12.19573        -0.000136      0.003316     -0.001244
      2.04993     -1.31900     12.15364        -0.003337     -0.001950     -0.000167
     -1.77743      5.88780      7.25185        -0.004785     -0.004823      0.000040
      3.35878      1.16689      3.37516        -0.001784     -0.003765     -0.005774
      3.66146      0.89428      6.61395        -0.002778     -0.001186      0.003748
      4.49310      3.40587      6.94236        -0.004993     -0.000086     -0.002450
     -4.65157     -1.82035      8.16559        -0.005226     -0.002642     -0.000538
     -1.91607     -0.23307      8.19249        -0.006537      0.002851     -0.000877
     -1.90532     -0.28502     11.34712        -0.004247      0.005065     -0.002647
     -0.69958      5.03990      6.39516        -0.004570     -0.001852     -0.001897
     -0.59124      1.93177      6.48850        -0.004368     -0.002046     -0.000603
     -0.55707      1.96615      3.31493        -0.002805     -0.000325     -0.001493
      0.69946     -1.93018      8.20415        -0.008380      0.000132     -0.000216
      0.72835     -1.92570     11.41188        -0.007268      0.000398     -0.001014
      0.83439     -5.00862      8.31032        -0.006355     -0.001304     -0.002113
      2.02682      0.24069      3.39694        -0.003499     -0.005121     -0.003188
      4.89146      1.87856      6.46593        -0.006633     -0.000876      0.000482
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88440313 eV

  ML energy  without entropy=     -320.88440313  ML energy(sigma->0) =     -320.88440313

      MLFF:  cpu time      0.0102: real time      0.0177
     LOOP+:  cpu time      0.0102: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.36366245 E(eV): -.32088440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1828  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30864   -14.21966   -13.88143     0.68387    -0.68091    -0.73434
  in kB     -28.49320   -28.31603   -27.64249     1.36181    -1.35592    -1.46230
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.316     -27.642       1.362      -1.356      -1.462
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08202      0.23559      6.50894        -0.003011     -0.004150      0.001826
      0.67675     -3.90096      4.83422         0.032122      0.004666      0.003197
      1.86323     -3.18762      4.83477         0.033976      0.001107      0.013695
      1.66995     -2.03587      4.85342         0.007405      0.000427      0.001695
     -1.57705      3.44051      8.78856         0.010650     -0.000097      0.004829
      2.42742     -3.45577      5.74197         0.005921      0.001156      0.005237
     -1.10402      5.15866      4.83296        -0.004968     -0.004963     -0.000592
     -4.24544     -3.35637      7.82050         0.000145     -0.000586     -0.001886
     -3.38634     -0.84398      7.88424        -0.003993      0.000765      0.002913
     -1.80212      0.17280      9.77960         0.000317      0.003381     -0.001148
     -1.79685      1.37344      2.46502        -0.002658      0.001564     -0.000300
     -1.76928      1.14221      7.33092        -0.005118      0.001122     -0.001760
     -0.91239      1.81825      4.89530        -0.001241      0.001441     -0.000580
     -0.79259      3.50734      6.93875         0.005096     -0.000788      0.000811
     -0.77545     -1.32033      7.80126        -0.003815      0.001585     -0.000644
     -0.55916     -1.02525     11.86439        -0.004136      0.000266     -0.000249
     -0.31844     -4.46259      4.76765         0.037422      0.016649     -0.005876
      0.66194     -3.50155      7.71089        -0.005555     -0.000129      0.001784
      0.81172      5.58853      6.64757        -0.004794      0.005836     -0.003216
      0.77439      1.14019      2.90972        -0.003004     -0.003231      0.000578
      0.89449     -1.82614      9.80999        -0.003861      0.002428     -0.000403
      0.86356      1.42417      6.88431        -0.004720     -0.006187      0.001423
      1.45464     -4.95440      9.80396        -0.005740     -0.003179     -0.000344
      1.89988     -1.20589      7.45770        -0.002876     -0.003609     -0.001008
      1.77949     -0.39367      4.86272         0.003946     -0.001342     -0.000122
     -2.12513      1.09089     12.19571        -0.000128      0.003308     -0.001236
      2.04988     -1.31903     12.15364        -0.003323     -0.001942     -0.000174
     -1.77749      5.88773      7.25185        -0.004782     -0.004809      0.000040
      3.35876      1.16683      3.37508        -0.001778     -0.003758     -0.005770
      3.66142      0.89426      6.61401        -0.002774     -0.001180      0.003749
      4.49303      3.40587      6.94232        -0.004976     -0.000085     -0.002435
     -4.65161     -1.82037      8.16559        -0.005210     -0.002624     -0.000535
     -1.91612     -0.23305      8.19248        -0.006512      0.002845     -0.000869
     -1.90536     -0.28498     11.34710        -0.004230      0.005048     -0.002628
     -0.69962      5.03988      6.39514        -0.004565     -0.001834     -0.001890
     -0.59127      1.93176      6.48850        -0.004361     -0.002031     -0.000600
     -0.55709      1.96615      3.31492        -0.002803     -0.000318     -0.001481
      0.69940     -1.93017      8.20415        -0.008363      0.000129     -0.000219
      0.72830     -1.92569     11.41187        -0.007248      0.000395     -0.001007
      0.83434     -5.00863      8.31031        -0.006341     -0.001299     -0.002114
      2.02679      0.24065      3.39691        -0.003494     -0.005106     -0.003176
      4.89141      1.87856      6.46593        -0.006620     -0.000871      0.000486
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88450433 eV

  ML energy  without entropy=     -320.88450433  ML energy(sigma->0) =     -320.88450433

      MLFF:  cpu time      0.0122: real time      0.0143
     LOOP+:  cpu time      0.0122: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.36532433 E(eV): -.32088450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1829  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30865   -14.21921   -13.88104     0.68436    -0.68036    -0.73470
  in kB     -28.49322   -28.31511   -27.64171     1.36279    -1.35482    -1.46303
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.315     -27.642       1.363      -1.355      -1.463
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08200      0.23556      6.50896        -0.003007     -0.004137      0.001823
      0.67735     -3.90087      4.83428         0.032051      0.004626      0.003166
      1.86387     -3.18760      4.83503         0.033881      0.001105      0.013646
      1.67050     -2.03583      4.85355         0.007380      0.000424      0.001687
     -1.57626      3.44050      8.78892         0.010624     -0.000094      0.004816
      2.42786     -3.45569      5.74236         0.005903      0.001157      0.005222
     -1.10409      5.15859      4.83295        -0.004956     -0.004937     -0.000590
     -4.24544     -3.35638      7.82047         0.000145     -0.000580     -0.001872
     -3.38640     -0.84397      7.88428        -0.003980      0.000769      0.002908
     -1.80212      0.17284      9.77959         0.000328      0.003363     -0.001140
     -1.79688      1.37346      2.46501        -0.002648      0.001562     -0.000303
     -1.76935      1.14223      7.33090        -0.005101      0.001127     -0.001743
     -0.91241      1.81827      4.89529        -0.001252      0.001437     -0.000576
     -0.79252      3.50733      6.93876         0.005080     -0.000779      0.000806
     -0.77551     -1.32030      7.80125        -0.003805      0.001583     -0.000651
     -0.55922     -1.02525     11.86439        -0.004125      0.000260     -0.000237
     -0.31792     -4.46235      4.76757         0.037365      0.016534     -0.005894
      0.66187     -3.50155      7.71092        -0.005539     -0.000130      0.001771
      0.81166      5.58861      6.64753        -0.004786      0.005829     -0.003201
      0.77435      1.14015      2.90972        -0.002997     -0.003216      0.000585
      0.89443     -1.82611      9.80998        -0.003866      0.002415     -0.000402
      0.86350      1.42408      6.88433        -0.004709     -0.006164      0.001411
      1.45456     -4.95445      9.80396        -0.005736     -0.003168     -0.000343
      1.89984     -1.20594      7.45768        -0.002870     -0.003594     -0.000998
      1.77954     -0.39369      4.86272         0.003936     -0.001339     -0.000121
     -2.12513      1.09093     12.19569        -0.000120      0.003300     -0.001228
      2.04984     -1.31905     12.15364        -0.003309     -0.001935     -0.000182
     -1.77756      5.88767      7.25185        -0.004779     -0.004796      0.000041
      3.35873      1.16678      3.37500        -0.001772     -0.003752     -0.005766
      3.66139      0.89424      6.61406        -0.002769     -0.001174      0.003749
      4.49296      3.40587      6.94229        -0.004959     -0.000084     -0.002419
     -4.65165     -1.82040      8.16558        -0.005194     -0.002605     -0.000532
     -1.91617     -0.23303      8.19247        -0.006487      0.002839     -0.000860
     -1.90539     -0.28494     11.34708        -0.004212      0.005032     -0.002608
     -0.69965      5.03987      6.39513        -0.004559     -0.001817     -0.001884
     -0.59131      1.93174      6.48850        -0.004355     -0.002016     -0.000597
     -0.55711      1.96615      3.31490        -0.002802     -0.000310     -0.001470
      0.69933     -1.93017      8.20415        -0.008346      0.000126     -0.000223
      0.72824     -1.92569     11.41186        -0.007229      0.000392     -0.001001
      0.83429     -5.00864      8.31029        -0.006326     -0.001293     -0.002115
      2.02676      0.24061      3.39689        -0.003489     -0.005090     -0.003164
      4.89136      1.87855      6.46594        -0.006608     -0.000867      0.000490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88460525 eV

  ML energy  without entropy=     -320.88460525  ML energy(sigma->0) =     -320.88460525

      MLFF:  cpu time      0.0141: real time      0.0184
     LOOP+:  cpu time      0.0141: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.36698577 E(eV): -.32088461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1830  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30866   -14.21875   -13.88065     0.68485    -0.67981    -0.73507
  in kB     -28.49324   -28.31420   -27.64093     1.36377    -1.35372    -1.46377
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.314     -27.641       1.364      -1.354      -1.464
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08197      0.23552      6.50897        -0.003004     -0.004124      0.001819
      0.67795     -3.90079      4.83434         0.031980      0.004586      0.003136
      1.86450     -3.18758      4.83528         0.033786      0.001103      0.013597
      1.67105     -2.03580      4.85367         0.007354      0.000421      0.001679
     -1.57547      3.44049      8.78928         0.010599     -0.000092      0.004802
      2.42830     -3.45560      5.74275         0.005885      0.001158      0.005207
     -1.10416      5.15852      4.83294        -0.004944     -0.004911     -0.000589
     -4.24544     -3.35639      7.82044         0.000145     -0.000575     -0.001857
     -3.38645     -0.84396      7.88432        -0.003968      0.000773      0.002903
     -1.80211      0.17289      9.77957         0.000339      0.003345     -0.001132
     -1.79692      1.37348      2.46501        -0.002638      0.001561     -0.000307
     -1.76942      1.14225      7.33087        -0.005084      0.001131     -0.001725
     -0.91243      1.81829      4.89528        -0.001262      0.001432     -0.000572
     -0.79245      3.50731      6.93878         0.005064     -0.000771      0.000800
     -0.77556     -1.32028      7.80125        -0.003795      0.001580     -0.000658
     -0.55928     -1.02524     11.86438        -0.004114      0.000254     -0.000225
     -0.31740     -4.46211      4.76749         0.037307      0.016420     -0.005913
      0.66179     -3.50155      7.71094        -0.005523     -0.000130      0.001758
      0.81159      5.58869      6.64748        -0.004779      0.005822     -0.003186
      0.77431      1.14010      2.90973        -0.002990     -0.003201      0.000592
      0.89438     -1.82607      9.80998        -0.003870      0.002401     -0.000400
      0.86343      1.42400      6.88435        -0.004697     -0.006141      0.001399
      1.45448     -4.95449      9.80395        -0.005733     -0.003156     -0.000342
      1.89980     -1.20599      7.45767        -0.002863     -0.003579     -0.000988
      1.77960     -0.39371      4.86272         0.003926     -0.001336     -0.000119
     -2.12513      1.09098     12.19567        -0.000113      0.003292     -0.001221
      2.04979     -1.31908     12.15364        -0.003295     -0.001928     -0.000189
     -1.77763      5.88760      7.25185        -0.004776     -0.004783      0.000041
      3.35871      1.16673      3.37492        -0.001766     -0.003745     -0.005761
      3.66135      0.89423      6.61411        -0.002765     -0.001168      0.003749
      4.49289      3.40587      6.94225        -0.004941     -0.000083     -0.002404
     -4.65169     -1.82042      8.16558        -0.005178     -0.002587     -0.000529
     -1.91622     -0.23300      8.19247        -0.006463      0.002833     -0.000852
     -1.90542     -0.28490     11.34706        -0.004195      0.005015     -0.002589
     -0.69969      5.03985      6.39511        -0.004554     -0.001799     -0.001877
     -0.59134      1.93172      6.48849        -0.004348     -0.002001     -0.000594
     -0.55713      1.96614      3.31489        -0.002800     -0.000303     -0.001458
      0.69927     -1.93017      8.20415        -0.008329      0.000123     -0.000226
      0.72818     -1.92569     11.41186        -0.007210      0.000388     -0.000994
      0.83424     -5.00865      8.31027        -0.006311     -0.001288     -0.002117
      2.02673      0.24056      3.39686        -0.003484     -0.005074     -0.003152
      4.89130      1.87854      6.46594        -0.006595     -0.000863      0.000494
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88470588 eV

  ML energy  without entropy=     -320.88470588  ML energy(sigma->0) =     -320.88470588

      MLFF:  cpu time      0.0156: real time      0.0379
     LOOP+:  cpu time      0.0156: real time      0.0379

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.36864678 E(eV): -.32088471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1831  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30867   -14.21829   -13.88027     0.68534    -0.67926    -0.73544
  in kB     -28.49327   -28.31328   -27.64017     1.36473    -1.35262    -1.46450
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.313     -27.640       1.365      -1.353      -1.464
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08195      0.23549      6.50899        -0.003001     -0.004111      0.001815
      0.67854     -3.90070      4.83441         0.031909      0.004546      0.003106
      1.86513     -3.18756      4.83554         0.033692      0.001100      0.013548
      1.67161     -2.03577      4.85380         0.007329      0.000419      0.001671
     -1.57467      3.44048      8.78964         0.010574     -0.000090      0.004789
      2.42874     -3.45552      5.74314         0.005867      0.001160      0.005192
     -1.10423      5.15845      4.83293        -0.004931     -0.004885     -0.000587
     -4.24543     -3.35639      7.82042         0.000145     -0.000569     -0.001843
     -3.38651     -0.84394      7.88436        -0.003955      0.000777      0.002898
     -1.80211      0.17294      9.77955         0.000350      0.003326     -0.001123
     -1.79696      1.37350      2.46501        -0.002628      0.001559     -0.000311
     -1.76949      1.14226      7.33085        -0.005066      0.001136     -0.001707
     -0.91244      1.81831      4.89527        -0.001272      0.001428     -0.000568
     -0.79238      3.50730      6.93879         0.005047     -0.000763      0.000794
     -0.77561     -1.32026      7.80124        -0.003785      0.001577     -0.000665
     -0.55933     -1.02524     11.86438        -0.004103      0.000248     -0.000213
     -0.31688     -4.46188      4.76741         0.037249      0.016307     -0.005931
      0.66171     -3.50155      7.71097        -0.005507     -0.000131      0.001745
      0.81152      5.58877      6.64744        -0.004772      0.005815     -0.003171
      0.77427      1.14006      2.90974        -0.002983     -0.003187      0.000598
      0.89433     -1.82604      9.80997        -0.003875      0.002388     -0.000399
      0.86337      1.42391      6.88437        -0.004685     -0.006117      0.001387
      1.45440     -4.95454      9.80395        -0.005729     -0.003144     -0.000341
      1.89976     -1.20604      7.45765        -0.002856     -0.003564     -0.000977
      1.77965     -0.39373      4.86272         0.003916     -0.001333     -0.000117
     -2.12513      1.09103     12.19566        -0.000105      0.003284     -0.001213
      2.04974     -1.31911     12.15363        -0.003282     -0.001920     -0.000196
     -1.77769      5.88753      7.25185        -0.004773     -0.004769      0.000041
      3.35868      1.16668      3.37484        -0.001760     -0.003739     -0.005756
      3.66131      0.89421      6.61416        -0.002761     -0.001162      0.003750
      4.49282      3.40587      6.94222        -0.004924     -0.000082     -0.002388
     -4.65173     -1.82044      8.16557        -0.005162     -0.002569     -0.000526
     -1.91627     -0.23298      8.19246        -0.006438      0.002827     -0.000843
     -1.90546     -0.28486     11.34704        -0.004178      0.004998     -0.002570
     -0.69973      5.03984      6.39510        -0.004548     -0.001782     -0.001870
     -0.59138      1.93171      6.48849        -0.004341     -0.001986     -0.000591
     -0.55716      1.96614      3.31488        -0.002799     -0.000296     -0.001446
      0.69920     -1.93017      8.20415        -0.008312      0.000120     -0.000230
      0.72812     -1.92568     11.41185        -0.007191      0.000385     -0.000988
      0.83419     -5.00866      8.31026        -0.006297     -0.001283     -0.002118
      2.02671      0.24052      3.39684        -0.003479     -0.005059     -0.003141
      4.89125      1.87854      6.46594        -0.006583     -0.000858      0.000498
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88480623 eV

  ML energy  without entropy=     -320.88480623  ML energy(sigma->0) =     -320.88480623

      MLFF:  cpu time      0.0181: real time      0.0185
     LOOP+:  cpu time      0.0181: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.37030735 E(eV): -.32088481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1832  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30870   -14.21783   -13.87990     0.68582    -0.67871    -0.73581
  in kB     -28.49333   -28.31238   -27.63943     1.36569    -1.35153    -1.46524
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.312     -27.639       1.366      -1.352      -1.465
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08192      0.23546      6.50900        -0.002997     -0.004098      0.001812
      0.67914     -3.90061      4.83447         0.031835      0.004506      0.003075
      1.86576     -3.18754      4.83579         0.033598      0.001098      0.013500
      1.67216     -2.03574      4.85393         0.007303      0.000416      0.001663
     -1.57388      3.44048      8.79000         0.010548     -0.000088      0.004775
      2.42918     -3.45543      5.74353         0.005849      0.001161      0.005177
     -1.10429      5.15838      4.83292        -0.004919     -0.004859     -0.000586
     -4.24543     -3.35640      7.82039         0.000145     -0.000563     -0.001829
     -3.38656     -0.84393      7.88440        -0.003943      0.000781      0.002893
     -1.80211      0.17299      9.77954         0.000361      0.003308     -0.001115
     -1.79700      1.37352      2.46500        -0.002618      0.001557     -0.000315
     -1.76957      1.14228      7.33082        -0.005049      0.001141     -0.001690
     -0.91246      1.81833      4.89526        -0.001282      0.001424     -0.000564
     -0.79231      3.50729      6.93880         0.005031     -0.000755      0.000788
     -0.77567     -1.32024      7.80123        -0.003775      0.001574     -0.000672
     -0.55939     -1.02523     11.86438        -0.004092      0.000243     -0.000201
     -0.31636     -4.46164      4.76733         0.037191      0.016194     -0.005949
      0.66163     -3.50155      7.71099        -0.005491     -0.000131      0.001731
      0.81146      5.58885      6.64739        -0.004764      0.005808     -0.003155
      0.77423      1.14001      2.90975        -0.002976     -0.003172      0.000605
      0.89427     -1.82600      9.80997        -0.003879      0.002374     -0.000398
      0.86330      1.42382      6.88439        -0.004673     -0.006094      0.001375
      1.45432     -4.95458      9.80394        -0.005725     -0.003133     -0.000340
      1.89972     -1.20609      7.45764        -0.002850     -0.003549     -0.000967
      1.77971     -0.39375      4.86271         0.003906     -0.001330     -0.000116
     -2.12513      1.09107     12.19564        -0.000097      0.003276     -0.001206
      2.04970     -1.31914     12.15363        -0.003268     -0.001913     -0.000203
     -1.77776      5.88746      7.25185        -0.004770     -0.004756      0.000041
      3.35866      1.16663      3.37476        -0.001755     -0.003732     -0.005752
      3.66127      0.89419      6.61421        -0.002756     -0.001157      0.003750
      4.49275      3.40587      6.94218        -0.004907     -0.000081     -0.002373
     -4.65178     -1.82046      8.16557        -0.005146     -0.002552     -0.000523
     -1.91633     -0.23296      8.19245        -0.006414      0.002821     -0.000835
     -1.90549     -0.28482     11.34702        -0.004161      0.004982     -0.002551
     -0.69976      5.03983      6.39508        -0.004543     -0.001764     -0.001864
     -0.59141      1.93169      6.48848        -0.004334     -0.001971     -0.000589
     -0.55718      1.96614      3.31487        -0.002798     -0.000290     -0.001435
      0.69913     -1.93017      8.20414        -0.008295      0.000116     -0.000233
      0.72807     -1.92568     11.41184        -0.007172      0.000382     -0.000981
      0.83414     -5.00867      8.31024        -0.006279     -0.001277     -0.002119
      2.02668      0.24048      3.39681        -0.003473     -0.005043     -0.003129
      4.89120      1.87853      6.46595        -0.006570     -0.000854      0.000501
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88490630 eV

  ML energy  without entropy=     -320.88490630  ML energy(sigma->0) =     -320.88490630

      MLFF:  cpu time      0.0131: real time      0.0243
     LOOP+:  cpu time      0.0131: real time      0.0243

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.37196749 E(eV): -.32088491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1833  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30872   -14.21738   -13.87953     0.68629    -0.67816    -0.73618
  in kB     -28.49336   -28.31147   -27.63871     1.36664    -1.35043    -1.46597
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.311     -27.639       1.367      -1.350      -1.466
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08190      0.23542      6.50902        -0.002993     -0.004085      0.001808
      0.67974     -3.90052      4.83452         0.031765      0.004467      0.003045
      1.86639     -3.18752      4.83605         0.033505      0.001096      0.013452
      1.67271     -2.03571      4.85405         0.007278      0.000413      0.001655
     -1.57309      3.44047      8.79036         0.010523     -0.000086      0.004761
      2.42962     -3.45535      5.74392         0.005831      0.001162      0.005161
     -1.10436      5.15831      4.83292        -0.004907     -0.004833     -0.000584
     -4.24543     -3.35641      7.82037         0.000145     -0.000557     -0.001814
     -3.38662     -0.84392      7.88444        -0.003930      0.000785      0.002887
     -1.80210      0.17303      9.77952         0.000372      0.003290     -0.001107
     -1.79703      1.37355      2.46500        -0.002608      0.001556     -0.000318
     -1.76964      1.14229      7.33080        -0.005032      0.001145     -0.001672
     -0.91248      1.81835      4.89525        -0.001292      0.001420     -0.000560
     -0.79224      3.50728      6.93881         0.005014     -0.000747      0.000783
     -0.77572     -1.32022      7.80122        -0.003764      0.001572     -0.000679
     -0.55945     -1.02523     11.86437        -0.004081      0.000237     -0.000189
     -0.31584     -4.46141      4.76725         0.037132      0.016081     -0.005967
      0.66156     -3.50156      7.71102        -0.005475     -0.000131      0.001718
      0.81139      5.58893      6.64735        -0.004756      0.005801     -0.003140
      0.77418      1.13997      2.90976        -0.002969     -0.003158      0.000612
      0.89422     -1.82597      9.80996        -0.003883      0.002360     -0.000397
      0.86323      1.42374      6.88441        -0.004661     -0.006071      0.001363
      1.45424     -4.95463      9.80394        -0.005721     -0.003121     -0.000339
      1.89968     -1.20614      7.45762        -0.002843     -0.003534     -0.000957
      1.77976     -0.39376      4.86271         0.003896     -0.001327     -0.000114
     -2.12514      1.09112     12.19562        -0.000090      0.003268     -0.001198
      2.04965     -1.31916     12.15363        -0.003255     -0.001905     -0.000210
     -1.77783      5.88740      7.25185        -0.004767     -0.004742      0.000041
      3.35863      1.16657      3.37468        -0.001749     -0.003726     -0.005746
      3.66123      0.89418      6.61427        -0.002752     -0.001151      0.003750
      4.49268      3.40587      6.94215        -0.004890     -0.000081     -0.002357
     -4.65182     -1.82048      8.16557        -0.005130     -0.002534     -0.000520
     -1.91638     -0.23294      8.19245        -0.006389      0.002815     -0.000827
     -1.90552     -0.28478     11.34700        -0.004144      0.004965     -0.002532
     -0.69980      5.03981      6.39507        -0.004537     -0.001747     -0.001857
     -0.59144      1.93168      6.48848        -0.004327     -0.001956     -0.000586
     -0.55720      1.96614      3.31486        -0.002796     -0.000283     -0.001423
      0.69907     -1.93017      8.20414        -0.008278      0.000113     -0.000236
      0.72801     -1.92568     11.41183        -0.007153      0.000379     -0.000974
      0.83409     -5.00868      8.31022        -0.006265     -0.001272     -0.002120
      2.02665      0.24044      3.39679        -0.003468     -0.005028     -0.003117
      4.89115      1.87852      6.46595        -0.006557     -0.000849      0.000505
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88500609 eV

  ML energy  without entropy=     -320.88500609  ML energy(sigma->0) =     -320.88500609

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.37362719 E(eV): -.32088501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1834  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30873   -14.21692   -13.87918     0.68677    -0.67761    -0.73655
  in kB     -28.49339   -28.31056   -27.63800     1.36758    -1.34934    -1.46671
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.311     -27.638       1.368      -1.349      -1.467
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08187      0.23539      6.50903        -0.002989     -0.004073      0.001804
      0.68033     -3.90044      4.83458         0.031695      0.004429      0.003015
      1.86702     -3.18750      4.83630         0.033412      0.001093      0.013405
      1.67326     -2.03567      4.85418         0.007253      0.000411      0.001647
     -1.57230      3.44046      8.79072         0.010497     -0.000084      0.004748
      2.43006     -3.45526      5.74431         0.005812      0.001163      0.005145
     -1.10443      5.15824      4.83291        -0.004895     -0.004807     -0.000582
     -4.24543     -3.35642      7.82034         0.000145     -0.000551     -0.001800
     -3.38667     -0.84391      7.88449        -0.003918      0.000789      0.002882
     -1.80210      0.17308      9.77951         0.000383      0.003272     -0.001098
     -1.79707      1.37357      2.46499        -0.002598      0.001554     -0.000322
     -1.76971      1.14231      7.33077        -0.005014      0.001150     -0.001655
     -0.91250      1.81838      4.89525        -0.001302      0.001416     -0.000556
     -0.79217      3.50727      6.93882         0.004998     -0.000739      0.000777
     -0.77577     -1.32019      7.80121        -0.003754      0.001569     -0.000686
     -0.55951     -1.02523     11.86437        -0.004070      0.000231     -0.000177
     -0.31532     -4.46118      4.76717         0.037072      0.015969     -0.005986
      0.66148     -3.50156      7.71104        -0.005459     -0.000131      0.001705
      0.81132      5.58902      6.64730        -0.004749      0.005793     -0.003125
      0.77414      1.13992      2.90976        -0.002962     -0.003143      0.000618
      0.89417     -1.82594      9.80996        -0.003888      0.002347     -0.000396
      0.86317      1.42365      6.88443        -0.004649     -0.006048      0.001351
      1.45416     -4.95467      9.80393        -0.005717     -0.003109     -0.000337
      1.89964     -1.20619      7.45761        -0.002836     -0.003520     -0.000947
      1.77982     -0.39378      4.86271         0.003886     -0.001324     -0.000112
     -2.12514      1.09117     12.19561        -0.000082      0.003260     -0.001191
      2.04960     -1.31919     12.15363        -0.003241     -0.001898     -0.000217
     -1.77789      5.88733      7.25185        -0.004763     -0.004729      0.000042
      3.35861      1.16652      3.37460        -0.001743     -0.003719     -0.005741
      3.66119      0.89416      6.61432        -0.002747     -0.001145      0.003750
      4.49262      3.40586      6.94212        -0.004872     -0.000080     -0.002342
     -4.65186     -1.82050      8.16556        -0.005114     -0.002517     -0.000517
     -1.91643     -0.23291      8.19244        -0.006365      0.002809     -0.000818
     -1.90556     -0.28474     11.34697        -0.004127      0.004949     -0.002513
     -0.69983      5.03980      6.39505        -0.004532     -0.001730     -0.001851
     -0.59148      1.93166      6.48847        -0.004321     -0.001941     -0.000583
     -0.55722      1.96613      3.31484        -0.002795     -0.000276     -0.001412
      0.69900     -1.93017      8.20414        -0.008261      0.000110     -0.000240
      0.72795     -1.92567     11.41182        -0.007134      0.000376     -0.000968
      0.83404     -5.00869      8.31021        -0.006250     -0.001267     -0.002121
      2.02662      0.24040      3.39676        -0.003462     -0.005012     -0.003105
      4.89109      1.87852      6.46595        -0.006545     -0.000845      0.000508
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88510559 eV

  ML energy  without entropy=     -320.88510559  ML energy(sigma->0) =     -320.88510559

      MLFF:  cpu time      0.0103: real time      0.0156
     LOOP+:  cpu time      0.0103: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.37528645 E(eV): -.32088511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1835  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30875   -14.21647   -13.87883     0.68724    -0.67706    -0.73692
  in kB     -28.49343   -28.30966   -27.63730     1.36851    -1.34824    -1.46744
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.310     -27.637       1.369      -1.348      -1.467
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08185      0.23535      6.50905        -0.002986     -0.004060      0.001800
      0.68093     -3.90035      4.83464         0.031624      0.004390      0.002986
      1.86765     -3.18748      4.83655         0.033319      0.001090      0.013357
      1.67381     -2.03564      4.85430         0.007228      0.000408      0.001639
     -1.57151      3.44046      8.79108         0.010472     -0.000082      0.004734
      2.43050     -3.45517      5.74470         0.005794      0.001164      0.005130
     -1.10450      5.15817      4.83290        -0.004882     -0.004781     -0.000581
     -4.24543     -3.35643      7.82031         0.000145     -0.000545     -0.001786
     -3.38673     -0.84390      7.88453        -0.003905      0.000793      0.002877
     -1.80209      0.17313      9.77949         0.000393      0.003254     -0.001090
     -1.79711      1.37359      2.46499        -0.002588      0.001552     -0.000326
     -1.76978      1.14232      7.33075        -0.004997      0.001154     -0.001637
     -0.91251      1.81840      4.89524        -0.001312      0.001411     -0.000552
     -0.79209      3.50726      6.93883         0.004981     -0.000731      0.000771
     -0.77583     -1.32017      7.80120        -0.003744      0.001566     -0.000692
     -0.55957     -1.02522     11.86437        -0.004059      0.000226     -0.000166
     -0.31480     -4.46095      4.76709         0.037013      0.015859     -0.006004
      0.66140     -3.50156      7.71107        -0.005443     -0.000131      0.001692
      0.81126      5.58910      6.64726        -0.004741      0.005786     -0.003110
      0.77410      1.13988      2.90977        -0.002955     -0.003129      0.000625
      0.89411     -1.82590      9.80995        -0.003892      0.002333     -0.000395
      0.86310      1.42357      6.88445        -0.004636     -0.006025      0.001339
      1.45408     -4.95471      9.80393        -0.005713     -0.003097     -0.000336
      1.89960     -1.20624      7.45760        -0.002830     -0.003505     -0.000936
      1.77987     -0.39380      4.86271         0.003877     -0.001321     -0.000110
     -2.12514      1.09121     12.19559        -0.000075      0.003251     -0.001184
      2.04956     -1.31922     12.15362        -0.003228     -0.001891     -0.000224
     -1.77796      5.88726      7.25185        -0.004760     -0.004715      0.000042
      3.35858      1.16647      3.37452        -0.001737     -0.003712     -0.005736
      3.66115      0.89414      6.61437        -0.002743     -0.001139      0.003750
      4.49255      3.40586      6.94208        -0.004855     -0.000079     -0.002327
     -4.65190     -1.82052      8.16556        -0.005099     -0.002499     -0.000514
     -1.91648     -0.23289      8.19243        -0.006341      0.002803     -0.000810
     -1.90559     -0.28470     11.34695        -0.004110      0.004932     -0.002494
     -0.69987      5.03978      6.39504        -0.004526     -0.001713     -0.001845
     -0.59151      1.93164      6.48847        -0.004314     -0.001926     -0.000581
     -0.55724      1.96613      3.31483        -0.002793     -0.000270     -0.001400
      0.69893     -1.93017      8.20414        -0.008244      0.000107     -0.000243
      0.72789     -1.92567     11.41182        -0.007115      0.000373     -0.000961
      0.83399     -5.00870      8.31019        -0.006236     -0.001262     -0.002122
      2.02660      0.24036      3.39674        -0.003457     -0.004997     -0.003092
      4.89104      1.87851      6.46596        -0.006532     -0.000841      0.000512
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88520482 eV

  ML energy  without entropy=     -320.88520482  ML energy(sigma->0) =     -320.88520482

      MLFF:  cpu time      0.0103: real time      0.0154
     LOOP+:  cpu time      0.0103: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.37694529 E(eV): -.32088520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1836  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30877   -14.21599   -13.87848     0.68769    -0.67649    -0.73729
  in kB     -28.49346   -28.30871   -27.63661     1.36942    -1.34712    -1.46818
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.309     -27.637       1.369      -1.347      -1.468
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08182      0.23532      6.50906        -0.002982     -0.004047      0.001797
      0.68153     -3.90026      4.83470         0.031552      0.004351      0.002956
      1.86829     -3.18746      4.83681         0.033227      0.001088      0.013309
      1.67436     -2.03561      4.85443         0.007203      0.000406      0.001631
     -1.57071      3.44045      8.79144         0.010446     -0.000080      0.004721
      2.43094     -3.45509      5.74509         0.005776      0.001164      0.005114
     -1.10457      5.15811      4.83289        -0.004870     -0.004756     -0.000579
     -4.24542     -3.35644      7.82029         0.000144     -0.000539     -0.001772
     -3.38679     -0.84389      7.88457        -0.003893      0.000796      0.002872
     -1.80209      0.17318      9.77947         0.000404      0.003235     -0.001082
     -1.79714      1.37361      2.46499        -0.002578      0.001550     -0.000330
     -1.76985      1.14234      7.33072        -0.004979      0.001158     -0.001620
     -0.91253      1.81842      4.89523        -0.001322      0.001407     -0.000548
     -0.79202      3.50725      6.93884         0.004965     -0.000724      0.000766
     -0.77588     -1.32015      7.80119        -0.003734      0.001563     -0.000699
     -0.55962     -1.02522     11.86436        -0.004048      0.000220     -0.000154
     -0.31427     -4.46072      4.76700         0.036955      0.015749     -0.006022
      0.66132     -3.50156      7.71109        -0.005427     -0.000131      0.001679
      0.81119      5.58918      6.64721        -0.004733      0.005778     -0.003096
      0.77406      1.13983      2.90978        -0.002948     -0.003114      0.000632
      0.89406     -1.82587      9.80995        -0.003896      0.002320     -0.000393
      0.86304      1.42348      6.88447        -0.004624     -0.006002      0.001327
      1.45400     -4.95476      9.80392        -0.005709     -0.003085     -0.000335
      1.89956     -1.20629      7.45758        -0.002823     -0.003490     -0.000926
      1.77993     -0.39382      4.86271         0.003867     -0.001319     -0.000108
     -2.12514      1.09126     12.19557        -0.000069      0.003247     -0.001174
      2.04951     -1.31924     12.15362        -0.003214     -0.001884     -0.000231
     -1.77803      5.88720      7.25185        -0.004756     -0.004702      0.000042
      3.35856      1.16642      3.37444        -0.001731     -0.003709     -0.005732
      3.66112      0.89413      6.61442        -0.002738     -0.001133      0.003750
      4.49248      3.40586      6.94205        -0.004838     -0.000078     -0.002311
     -4.65194     -1.82054      8.16555        -0.005083     -0.002482     -0.000511
     -1.91653     -0.23287      8.19243        -0.006317      0.002797     -0.000802
     -1.90563     -0.28466     11.34693        -0.004093      0.004915     -0.002475
     -0.69991      5.03977      6.39502        -0.004520     -0.001696     -0.001838
     -0.59155      1.93163      6.48846        -0.004308     -0.001911     -0.000578
     -0.55727      1.96613      3.31482        -0.002792     -0.000263     -0.001389
      0.69887     -1.93017      8.20414        -0.008226      0.000104     -0.000246
      0.72784     -1.92567     11.41181        -0.007096      0.000370     -0.000955
      0.83394     -5.00871      8.31017        -0.006222     -0.001257     -0.002123
      2.02657      0.24032      3.39671        -0.003451     -0.004981     -0.003080
      4.89099      1.87850      6.46596        -0.006519     -0.000836      0.000515
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88530377 eV

  ML energy  without entropy=     -320.88530377  ML energy(sigma->0) =     -320.88530377

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.37860369 E(eV): -.32088530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1837  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30879   -14.21554   -13.87814     0.68815    -0.67594    -0.73766
  in kB     -28.49350   -28.30781   -27.63594     1.37034    -1.34603    -1.46892
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.308     -27.636       1.370      -1.346      -1.469
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08180      0.23528      6.50908        -0.002978     -0.004034      0.001793
      0.68212     -3.90018      4.83476         0.031480      0.004313      0.002927
      1.86892     -3.18744      4.83706         0.033134      0.001085      0.013261
      1.67491     -2.03558      4.85456         0.007179      0.000403      0.001623
     -1.56992      3.44044      8.79179         0.010421     -0.000078      0.004707
      2.43138     -3.45500      5.74547         0.005759      0.001165      0.005099
     -1.10464      5.15804      4.83288        -0.004858     -0.004730     -0.000578
     -4.24542     -3.35644      7.82026         0.000144     -0.000533     -0.001758
     -3.38684     -0.84388      7.88461        -0.003880      0.000800      0.002867
     -1.80208      0.17322      9.77946         0.000415      0.003217     -0.001074
     -1.79718      1.37363      2.46498        -0.002568      0.001549     -0.000333
     -1.76992      1.14236      7.33070        -0.004962      0.001163     -0.001603
     -0.91255      1.81844      4.89522        -0.001331      0.001403     -0.000545
     -0.79195      3.50724      6.93885         0.004948     -0.000716      0.000760
     -0.77593     -1.32013      7.80118        -0.003724      0.001560     -0.000706
     -0.55968     -1.02522     11.86436        -0.004037      0.000215     -0.000143
     -0.31375     -4.46049      4.76692         0.036896      0.015641     -0.006039
      0.66125     -3.50156      7.71112        -0.005411     -0.000130      0.001666
      0.81112      5.58926      6.64717        -0.004726      0.005771     -0.003081
      0.77402      1.13979      2.90979        -0.002941     -0.003100      0.000639
      0.89400     -1.82584      9.80994        -0.003900      0.002306     -0.000392
      0.86297      1.42339      6.88449        -0.004612     -0.005979      0.001315
      1.45392     -4.95480      9.80392        -0.005705     -0.003073     -0.000334
      1.89952     -1.20634      7.45757        -0.002816     -0.003475     -0.000916
      1.77998     -0.39384      4.86271         0.003857     -0.001316     -0.000106
     -2.12514      1.09130     12.19555        -0.000061      0.003238     -0.001167
      2.04947     -1.31927     12.15362        -0.003201     -0.001876     -0.000238
     -1.77809      5.88713      7.25185        -0.004753     -0.004688      0.000042
      3.35853      1.16636      3.37436        -0.001725     -0.003702     -0.005727
      3.66108      0.89411      6.61448        -0.002734     -0.001128      0.003750
      4.49241      3.40586      6.94201        -0.004821     -0.000077     -0.002296
     -4.65198     -1.82056      8.16555        -0.005067     -0.002465     -0.000508
     -1.91659     -0.23285      8.19242        -0.006293      0.002791     -0.000794
     -1.90566     -0.28462     11.34691        -0.004077      0.004899     -0.002456
     -0.69994      5.03975      6.39501        -0.004515     -0.001680     -0.001832
     -0.59158      1.93161      6.48846        -0.004301     -0.001897     -0.000576
     -0.55729      1.96613      3.31481        -0.002791     -0.000257     -0.001377
      0.69880     -1.93016      8.20413        -0.008209      0.000100     -0.000250
      0.72778     -1.92566     11.41180        -0.007077      0.000366     -0.000948
      0.83389     -5.00872      8.31016        -0.006207     -0.001252     -0.002124
      2.02654      0.24028      3.39669        -0.003446     -0.004966     -0.003068
      4.89094      1.87849      6.46597        -0.006506     -0.000832      0.000518
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88540245 eV

  ML energy  without entropy=     -320.88540245  ML energy(sigma->0) =     -320.88540245

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.38026166 E(eV): -.32088540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1838  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30881   -14.21509   -13.87782     0.68861    -0.67540    -0.73803
  in kB     -28.49355   -28.30692   -27.63529     1.37125    -1.34494    -1.46965
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.493     -28.307     -27.635       1.371      -1.345      -1.470
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08177      0.23525      6.50909        -0.002973     -0.004021      0.001789
      0.68272     -3.90010      4.83482         0.031409      0.004274      0.002897
      1.86955     -3.18741      4.83731         0.033041      0.001083      0.013213
      1.67546     -2.03555      4.85468         0.007154      0.000400      0.001615
     -1.56913      3.44044      8.79215         0.010396     -0.000076      0.004694
      2.43182     -3.45491      5.74586         0.005741      0.001165      0.005084
     -1.10471      5.15797      4.83287        -0.004846     -0.004704     -0.000576
     -4.24542     -3.35645      7.82024         0.000144     -0.000528     -0.001744
     -3.38690     -0.84387      7.88465        -0.003868      0.000804      0.002861
     -1.80208      0.17327      9.77944         0.000425      0.003199     -0.001066
     -1.79722      1.37366      2.46498        -0.002558      0.001547     -0.000337
     -1.76999      1.14237      7.33068        -0.004945      0.001167     -0.001586
     -0.91257      1.81846      4.89521        -0.001341      0.001399     -0.000541
     -0.79188      3.50723      6.93887         0.004932     -0.000708      0.000754
     -0.77599     -1.32010      7.80117        -0.003714      0.001557     -0.000712
     -0.55974     -1.02521     11.86436        -0.004026      0.000209     -0.000131
     -0.31323     -4.46026      4.76683         0.036837      0.015533     -0.006057
      0.66117     -3.50157      7.71114        -0.005395     -0.000129      0.001653
      0.81106      5.58934      6.64713        -0.004718      0.005763     -0.003066
      0.77397      1.13974      2.90980        -0.002934     -0.003086      0.000645
      0.89395     -1.82580      9.80993        -0.003904      0.002293     -0.000391
      0.86291      1.42331      6.88451        -0.004599     -0.005956      0.001303
      1.45384     -4.95485      9.80391        -0.005700     -0.003061     -0.000333
      1.89948     -1.20639      7.45756        -0.002810     -0.003460     -0.000905
      1.78004     -0.39386      4.86270         0.003848     -0.001314     -0.000104
     -2.12514      1.09135     12.19554        -0.000054      0.003229     -0.001160
      2.04942     -1.31930     12.15362        -0.003188     -0.001869     -0.000245
     -1.77816      5.88706      7.25186        -0.004749     -0.004674      0.000043
      3.35851      1.16631      3.37428        -0.001719     -0.003695     -0.005721
      3.66104      0.89409      6.61453        -0.002729     -0.001122      0.003750
      4.49234      3.40586      6.94198        -0.004804     -0.000077     -0.002281
     -4.65202     -1.82058      8.16555        -0.005052     -0.002447     -0.000505
     -1.91664     -0.23282      8.19241        -0.006269      0.002785     -0.000786
     -1.90569     -0.28458     11.34689        -0.004060      0.004883     -0.002438
     -0.69998      5.03974      6.39499        -0.004509     -0.001663     -0.001826
     -0.59162      1.93160      6.48845        -0.004295     -0.001882     -0.000573
     -0.55731      1.96612      3.31480        -0.002789     -0.000250     -0.001366
      0.69873     -1.93016      8.20413        -0.008192      0.000097     -0.000253
      0.72772     -1.92566     11.41179        -0.007058      0.000363     -0.000941
      0.83384     -5.00873      8.31014        -0.006193     -0.001247     -0.002125
      2.02651      0.24024      3.39666        -0.003440     -0.004951     -0.003056
      4.89088      1.87849      6.46597        -0.006493     -0.000827      0.000522
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88550084 eV

  ML energy  without entropy=     -320.88550084  ML energy(sigma->0) =     -320.88550084

      MLFF:  cpu time      0.0101: real time      0.0157
     LOOP+:  cpu time      0.0101: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.38191919 E(eV): -.32088550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1839  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30884   -14.21464   -13.87750     0.68906    -0.67485    -0.73840
  in kB     -28.49360   -28.30603   -27.63466     1.37215    -1.34385    -1.47039
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.493     -28.306     -27.635       1.372      -1.344      -1.470
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08175      0.23522      6.50911        -0.002969     -0.004008      0.001785
      0.68332     -3.90001      4.83487         0.031338      0.004237      0.002868
      1.87018     -3.18739      4.83757         0.032949      0.001080      0.013166
      1.67600     -2.03552      4.85480         0.007129      0.000398      0.001607
     -1.56834      3.44043      8.79251         0.010370     -0.000074      0.004680
      2.43226     -3.45483      5.74625         0.005724      0.001166      0.005068
     -1.10478      5.15790      4.83287        -0.004834     -0.004679     -0.000575
     -4.24542     -3.35646      7.82021         0.000144     -0.000522     -0.001730
     -3.38695     -0.84386      7.88469        -0.003856      0.000808      0.002856
     -1.80207      0.17332      9.77943         0.000435      0.003181     -0.001058
     -1.79725      1.37368      2.46497        -0.002548      0.001545     -0.000341
     -1.77006      1.14239      7.33065        -0.004927      0.001171     -0.001569
     -0.91259      1.81848      4.89521        -0.001351      0.001395     -0.000537
     -0.79181      3.50722      6.93888         0.004915     -0.000700      0.000749
     -0.77604     -1.32008      7.80116        -0.003704      0.001554     -0.000719
     -0.55980     -1.02521     11.86435        -0.004016      0.000204     -0.000120
     -0.31270     -4.46003      4.76675         0.036777      0.015425     -0.006075
      0.66109     -3.50157      7.71117        -0.005379     -0.000129      0.001640
      0.81099      5.58942      6.64708        -0.004710      0.005755     -0.003051
      0.77393      1.13970      2.90981        -0.002927     -0.003072      0.000652
      0.89389     -1.82577      9.80993        -0.003908      0.002279     -0.000390
      0.86284      1.42322      6.88452        -0.004587     -0.005933      0.001291
      1.45376     -4.95489      9.80391        -0.005696     -0.003049     -0.000332
      1.89944     -1.20644      7.45754        -0.002803     -0.003445     -0.000895
      1.78009     -0.39388      4.86270         0.003838     -0.001311     -0.000103
     -2.12515      1.09140     12.19552        -0.000047      0.003220     -0.001154
      2.04937     -1.31932     12.15361        -0.003174     -0.001862     -0.000251
     -1.77823      5.88699      7.25186        -0.004745     -0.004661      0.000043
      3.35848      1.16626      3.37420        -0.001713     -0.003688     -0.005714
      3.66100      0.89408      6.61458        -0.002724     -0.001116      0.003750
      4.49227      3.40586      6.94195        -0.004788     -0.000076     -0.002266
     -4.65206     -1.82060      8.16554        -0.005036     -0.002430     -0.000502
     -1.91669     -0.23280      8.19241        -0.006245      0.002778     -0.000778
     -1.90573     -0.28454     11.34687        -0.004044      0.004866     -0.002419
     -0.70002      5.03972      6.39498        -0.004503     -0.001646     -0.001819
     -0.59165      1.93158      6.48845        -0.004288     -0.001868     -0.000570
     -0.55733      1.96612      3.31479        -0.002788     -0.000244     -0.001354
      0.69867     -1.93016      8.20413        -0.008175      0.000094     -0.000256
      0.72766     -1.92566     11.41178        -0.007039      0.000360     -0.000935
      0.83379     -5.00874      8.31012        -0.006179     -0.001242     -0.002125
      2.02648      0.24020      3.39664        -0.003435     -0.004936     -0.003043
      4.89083      1.87848      6.46597        -0.006480     -0.000823      0.000525
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88559896 eV

  ML energy  without entropy=     -320.88559896  ML energy(sigma->0) =     -320.88559896

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.38357630 E(eV): -.32088560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1840  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30886   -14.21419   -13.87716     0.68951    -0.67429    -0.73875
  in kB     -28.49364   -28.30513   -27.63398     1.37305    -1.34273    -1.47110
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.493     -28.305     -27.634       1.373      -1.343      -1.471
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08172      0.23518      6.50912        -0.002965     -0.003995      0.001782
      0.68392     -3.89993      4.83493         0.031267      0.004200      0.002839
      1.87081     -3.18737      4.83782         0.032856      0.001077      0.013118
      1.67655     -2.03549      4.85493         0.007105      0.000395      0.001600
     -1.56754      3.44042      8.79287         0.010347     -0.000071      0.004671
      2.43270     -3.45474      5.74664         0.005706      0.001166      0.005053
     -1.10485      5.15783      4.83286        -0.004821     -0.004653     -0.000573
     -4.24542     -3.35647      7.82018         0.000144     -0.000517     -0.001716
     -3.38701     -0.84385      7.88473        -0.003843      0.000811      0.002851
     -1.80207      0.17336      9.77941         0.000446      0.003163     -0.001050
     -1.79729      1.37370      2.46497        -0.002538      0.001543     -0.000344
     -1.77014      1.14240      7.33063        -0.004910      0.001175     -0.001552
     -0.91260      1.81850      4.89520        -0.001361      0.001390     -0.000533
     -0.79174      3.50721      6.93889         0.004898     -0.000693      0.000743
     -0.77609     -1.32006      7.80115        -0.003694      0.001551     -0.000725
     -0.55985     -1.02521     11.86435        -0.004005      0.000198     -0.000108
     -0.31218     -4.45981      4.76667         0.036716      0.015318     -0.006093
      0.66101     -3.50157      7.71119        -0.005364     -0.000129      0.001627
      0.81092      5.58951      6.64704        -0.004702      0.005747     -0.003037
      0.77389      1.13965      2.90982        -0.002920     -0.003058      0.000659
      0.89384     -1.82574      9.80992        -0.003912      0.002266     -0.000388
      0.86277      1.42314      6.88454        -0.004575     -0.005911      0.001279
      1.45368     -4.95494      9.80390        -0.005692     -0.003037     -0.000331
      1.89940     -1.20649      7.45753        -0.002796     -0.003430     -0.000885
      1.78015     -0.39390      4.86270         0.003828     -0.001309     -0.000101
     -2.12515      1.09144     12.19550        -0.000040      0.003211     -0.001147
      2.04933     -1.31935     12.15361        -0.003161     -0.001855     -0.000258
     -1.77830      5.88693      7.25186        -0.004741     -0.004647      0.000043
      3.35846      1.16621      3.37412        -0.001708     -0.003681     -0.005708
      3.66096      0.89406      6.61463        -0.002721     -0.001112      0.003745
      4.49220      3.40586      6.94191        -0.004771     -0.000075     -0.002251
     -4.65211     -1.82062      8.16554        -0.005021     -0.002413     -0.000499
     -1.91674     -0.23278      8.19240        -0.006221      0.002772     -0.000770
     -1.90576     -0.28450     11.34685        -0.004027      0.004850     -0.002400
     -0.70005      5.03971      6.39496        -0.004498     -0.001630     -0.001813
     -0.59169      1.93156      6.48844        -0.004281     -0.001853     -0.000568
     -0.55736      1.96612      3.31478        -0.002786     -0.000237     -0.001343
      0.69860     -1.93016      8.20413        -0.008158      0.000091     -0.000259
      0.72761     -1.92565     11.41178        -0.007020      0.000357     -0.000928
      0.83373     -5.00875      8.31011        -0.006164     -0.001236     -0.002126
      2.02646      0.24016      3.39661        -0.003429     -0.004921     -0.003031
      4.89078      1.87847      6.46598        -0.006467     -0.000819      0.000528
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88569681 eV

  ML energy  without entropy=     -320.88569681  ML energy(sigma->0) =     -320.88569681

      MLFF:  cpu time      0.0100: real time      0.0143
     LOOP+:  cpu time      0.0100: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.38523298 E(eV): -.32088570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1841  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30888   -14.21375   -13.87685     0.68996    -0.67374    -0.73912
  in kB     -28.49369   -28.30424   -27.63337     1.37393    -1.34164    -1.47184
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.493     -28.304     -27.633       1.374      -1.342      -1.472
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08170      0.23515      6.50914        -0.002961     -0.003982      0.001778
      0.68451     -3.89985      4.83499         0.031196      0.004163      0.002809
      1.87144     -3.18735      4.83807         0.032764      0.001075      0.013072
      1.67710     -2.03546      4.85505         0.007080      0.000392      0.001592
     -1.56675      3.44042      8.79323         0.010322     -0.000069      0.004657
      2.43314     -3.45465      5.74703         0.005688      0.001166      0.005037
     -1.10492      5.15776      4.83285        -0.004809     -0.004628     -0.000572
     -4.24541     -3.35647      7.82016         0.000143     -0.000511     -0.001702
     -3.38706     -0.84384      7.88477        -0.003831      0.000815      0.002845
     -1.80206      0.17341      9.77940         0.000456      0.003145     -0.001041
     -1.79733      1.37372      2.46496        -0.002528      0.001541     -0.000348
     -1.77021      1.14242      7.33061        -0.004892      0.001179     -0.001535
     -0.91262      1.81852      4.89519        -0.001371      0.001386     -0.000529
     -0.79167      3.50720      6.93890         0.004882     -0.000685      0.000737
     -0.77614     -1.32004      7.80114        -0.003685      0.001548     -0.000732
     -0.55991     -1.02520     11.86435        -0.003994      0.000193     -0.000097
     -0.31165     -4.45958      4.76658         0.036655      0.015212     -0.006110
      0.66094     -3.50157      7.71121        -0.005348     -0.000128      0.001614
      0.81085      5.58959      6.64699        -0.004694      0.005739     -0.003022
      0.77385      1.13961      2.90982        -0.002913     -0.003044      0.000666
      0.89378     -1.82570      9.80992        -0.003916      0.002252     -0.000387
      0.86271      1.42305      6.88456        -0.004563     -0.005888      0.001266
      1.45360     -4.95498      9.80390        -0.005687     -0.003025     -0.000330
      1.89936     -1.20654      7.45752        -0.002790     -0.003416     -0.000874
      1.78020     -0.39391      4.86270         0.003819     -0.001306     -0.000099
     -2.12515      1.09149     12.19549        -0.000033      0.003202     -0.001141
      2.04928     -1.31938     12.15361        -0.003148     -0.001848     -0.000265
     -1.77836      5.88686      7.25186        -0.004737     -0.004634      0.000043
      3.35843      1.16615      3.37404        -0.001702     -0.003673     -0.005702
      3.66092      0.89405      6.61469        -0.002716     -0.001106      0.003745
      4.49213      3.40586      6.94188        -0.004754     -0.000074     -0.002236
     -4.65215     -1.82064      8.16553        -0.005005     -0.002395     -0.000497
     -1.91679     -0.23275      8.19239        -0.006198      0.002765     -0.000762
     -1.90579     -0.28446     11.34683        -0.004011      0.004833     -0.002382
     -0.70009      5.03970      6.39495        -0.004492     -0.001613     -0.001807
     -0.59172      1.93155      6.48844        -0.004275     -0.001839     -0.000565
     -0.55738      1.96612      3.31476        -0.002785     -0.000231     -0.001331
      0.69853     -1.93016      8.20413        -0.008140      0.000088     -0.000263
      0.72755     -1.92565     11.41177        -0.007002      0.000354     -0.000922
      0.83368     -5.00876      8.31009        -0.006150     -0.001231     -0.002126
      2.02643      0.24012      3.39659        -0.003424     -0.004906     -0.003018
      4.89073      1.87847      6.46598        -0.006454     -0.000814      0.000531
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88579438 eV

  ML energy  without entropy=     -320.88579438  ML energy(sigma->0) =     -320.88579438

      MLFF:  cpu time      0.0101: real time      0.0180
     LOOP+:  cpu time      0.0101: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.38688924 E(eV): -.32088579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1842  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30891   -14.21330   -13.87655     0.69040    -0.67319    -0.73949
  in kB     -28.49375   -28.30336   -27.63278     1.37481    -1.34055    -1.47258
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.493     -28.303     -27.633       1.375      -1.341      -1.473
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08167      0.23511      6.50915        -0.002956     -0.003970      0.001774
      0.68511     -3.89976      4.83504         0.031125      0.004126      0.002780
      1.87207     -3.18733      4.83832         0.032672      0.001072      0.013026
      1.67764     -2.03542      4.85518         0.007056      0.000390      0.001584
     -1.56596      3.44041      8.79359         0.010297     -0.000068      0.004642
      2.43358     -3.45456      5.74742         0.005671      0.001167      0.005022
     -1.10499      5.15770      4.83284        -0.004797     -0.004603     -0.000570
     -4.24541     -3.35648      7.82013         0.000143     -0.000506     -0.001688
     -3.38712     -0.84382      7.88481        -0.003819      0.000818      0.002840
     -1.80206      0.17345      9.77938         0.000466      0.003127     -0.001033
     -1.79736      1.37374      2.46496        -0.002518      0.001539     -0.000352
     -1.77028      1.14244      7.33058        -0.004875      0.001183     -0.001518
     -0.91264      1.81854      4.89518        -0.001381      0.001382     -0.000526
     -0.79160      3.50719      6.93891         0.004865     -0.000677      0.000731
     -0.77620     -1.32002      7.80113        -0.003675      0.001545     -0.000738
     -0.55997     -1.02520     11.86435        -0.003983      0.000188     -0.000086
     -0.31113     -4.45936      4.76649         0.036595      0.015107     -0.006128
      0.66086     -3.50157      7.71124        -0.005332     -0.000128      0.001601
      0.81079      5.58967      6.64695        -0.004686      0.005731     -0.003008
      0.77381      1.13956      2.90983        -0.002906     -0.003030      0.000673
      0.89373     -1.82567      9.80991        -0.003920      0.002239     -0.000386
      0.86264      1.42297      6.88458        -0.004550     -0.005865      0.001254
      1.45352     -4.95502      9.80389        -0.005682     -0.003013     -0.000329
      1.89932     -1.20659      7.45750        -0.002783     -0.003401     -0.000864
      1.78026     -0.39393      4.86270         0.003809     -0.001304     -0.000097
     -2.12515      1.09153     12.19547        -0.000027      0.003193     -0.001134
      2.04924     -1.31941     12.15360        -0.003135     -0.001841     -0.000272
     -1.77843      5.88679      7.25186        -0.004734     -0.004620      0.000044
      3.35841      1.16610      3.37395        -0.001696     -0.003666     -0.005695
      3.66088      0.89403      6.61474        -0.002710     -0.001101      0.003745
      4.49206      3.40586      6.94185        -0.004737     -0.000074     -0.002220
     -4.65219     -1.82066      8.16553        -0.004990     -0.002378     -0.000494
     -1.91684     -0.23273      8.19239        -0.006174      0.002759     -0.000754
     -1.90582     -0.28442     11.34681        -0.003995      0.004817     -0.002363
     -0.70013      5.03968      6.39493        -0.004486     -0.001597     -0.001801
     -0.59176      1.93153      6.48843        -0.004268     -0.001825     -0.000563
     -0.55740      1.96612      3.31475        -0.002783     -0.000224     -0.001320
      0.69847     -1.93016      8.20413        -0.008123      0.000085     -0.000266
      0.72749     -1.92565     11.41176        -0.006983      0.000351     -0.000915
      0.83363     -5.00877      8.31007        -0.006135     -0.001226     -0.002127
      2.02640      0.24008      3.39656        -0.003418     -0.004891     -0.003005
      4.89067      1.87846      6.46599        -0.006441     -0.000810      0.000534
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88589167 eV

  ML energy  without entropy=     -320.88589167  ML energy(sigma->0) =     -320.88589167

      MLFF:  cpu time      0.0109: real time      0.0130
     LOOP+:  cpu time      0.0109: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.38854508 E(eV): -.32088589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1843  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30894   -14.21286   -13.87626     0.69083    -0.67264    -0.73987
  in kB     -28.49381   -28.30248   -27.63220     1.37568    -1.33946    -1.47331
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.493     -28.302     -27.632       1.376      -1.339      -1.473
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08165      0.23508      6.50917        -0.002952     -0.003957      0.001771
      0.68571     -3.89968      4.83510         0.031053      0.004089      0.002751
      1.87269     -3.18731      4.83858         0.032580      0.001069      0.012981
      1.67819     -2.03539      4.85530         0.007031      0.000387      0.001577
     -1.56517      3.44040      8.79394         0.010273     -0.000066      0.004627
      2.43401     -3.45447      5.74780         0.005653      0.001167      0.005007
     -1.10506      5.15763      4.83283        -0.004785     -0.004577     -0.000568
     -4.24541     -3.35649      7.82011         0.000143     -0.000501     -0.001675
     -3.38717     -0.84381      7.88485        -0.003807      0.000822      0.002835
     -1.80205      0.17350      9.77937         0.000476      0.003109     -0.001026
     -1.79740      1.37377      2.46495        -0.002508      0.001537     -0.000356
     -1.77035      1.14245      7.33056        -0.004858      0.001187     -0.001501
     -0.91266      1.81856      4.89518        -0.001391      0.001378     -0.000522
     -0.79153      3.50717      6.93892         0.004849     -0.000670      0.000726
     -0.77625     -1.31999      7.80112        -0.003665      0.001541     -0.000745
     -0.56003     -1.02520     11.86435        -0.003973      0.000182     -0.000074
     -0.31060     -4.45914      4.76641         0.036534      0.015002     -0.006145
      0.66078     -3.50157      7.71126        -0.005316     -0.000128      0.001588
      0.81072      5.58975      6.64691        -0.004679      0.005722     -0.002993
      0.77376      1.13952      2.90984        -0.002899     -0.003016      0.000680
      0.89367     -1.82564      9.80991        -0.003924      0.002225     -0.000384
      0.86258      1.42288      6.88460        -0.004538     -0.005842      0.001242
      1.45343     -4.95507      9.80389        -0.005677     -0.003001     -0.000328
      1.89928     -1.20664      7.45749        -0.002776     -0.003386     -0.000853
      1.78031     -0.39395      4.86270         0.003800     -0.001302     -0.000095
     -2.12515      1.09158     12.19545        -0.000021      0.003185     -0.001127
      2.04919     -1.31943     12.15360        -0.003122     -0.001834     -0.000278
     -1.77850      5.88673      7.25186        -0.004729     -0.004606      0.000044
      3.35839      1.16605      3.37387        -0.001691     -0.003659     -0.005688
      3.66084      0.89401      6.61479        -0.002705     -0.001095      0.003744
      4.49199      3.40585      6.94182        -0.004720     -0.000073     -0.002205
     -4.65223     -1.82068      8.16552        -0.004974     -0.002361     -0.000491
     -1.91689     -0.23271      8.19238        -0.006150      0.002752     -0.000746
     -1.90586     -0.28438     11.34679        -0.003978      0.004800     -0.002345
     -0.70016      5.03967      6.39492        -0.004480     -0.001581     -0.001795
     -0.59179      1.93152      6.48843        -0.004261     -0.001810     -0.000560
     -0.55742      1.96611      3.31474        -0.002782     -0.000218     -0.001309
      0.69840     -1.93016      8.20412        -0.008106      0.000082     -0.000269
      0.72743     -1.92565     11.41175        -0.006964      0.000348     -0.000909
      0.83358     -5.00878      8.31005        -0.006120     -0.001221     -0.002128
      2.02637      0.24004      3.39654        -0.003412     -0.004876     -0.002993
      4.89062      1.87845      6.46599        -0.006428     -0.000806      0.000537
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88598869 eV

  ML energy  without entropy=     -320.88598869  ML energy(sigma->0) =     -320.88598869

      MLFF:  cpu time      0.0105: real time      0.0138
     LOOP+:  cpu time      0.0105: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.39020049 E(eV): -.32088599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1844  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30898   -14.21242   -13.87598     0.69127    -0.67210    -0.74024
  in kB     -28.49387   -28.30160   -27.63163     1.37654    -1.33836    -1.47405
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.302     -27.632       1.377      -1.338      -1.474
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08162      0.23505      6.50918        -0.002947     -0.003944      0.001767
      0.68631     -3.89960      4.83515         0.030982      0.004053      0.002722
      1.87332     -3.18729      4.83883         0.032489      0.001067      0.012934
      1.67874     -2.03536      4.85542         0.007007      0.000385      0.001569
     -1.56437      3.44040      8.79430         0.010247     -0.000064      0.004613
      2.43445     -3.45438      5.74819         0.005635      0.001167      0.004991
     -1.10513      5.15756      4.83283        -0.004773     -0.004552     -0.000567
     -4.24541     -3.35650      7.82008         0.000143     -0.000496     -0.001661
     -3.38723     -0.84380      7.88489        -0.003794      0.000825      0.002829
     -1.80204      0.17354      9.77935         0.000486      0.003091     -0.001018
     -1.79744      1.37379      2.46495        -0.002498      0.001535     -0.000359
     -1.77042      1.14247      7.33054        -0.004840      0.001190     -0.001485
     -0.91268      1.81858      4.89517        -0.001401      0.001373     -0.000518
     -0.79146      3.50716      6.93893         0.004832     -0.000662      0.000720
     -0.77630     -1.31997      7.80111        -0.003655      0.001538     -0.000751
     -0.56008     -1.02519     11.86434        -0.003962      0.000177     -0.000063
     -0.31007     -4.45892      4.76632         0.036473      0.014898     -0.006162
      0.66071     -3.50158      7.71128        -0.005300     -0.000128      0.001575
      0.81065      5.58984      6.64686        -0.004671      0.005714     -0.002979
      0.77372      1.13948      2.90985        -0.002892     -0.003002      0.000687
      0.89362     -1.82560      9.80990        -0.003928      0.002212     -0.000383
      0.86251      1.42280      6.88462        -0.004526     -0.005819      0.001230
      1.45335     -4.95511      9.80388        -0.005673     -0.002989     -0.000327
      1.89924     -1.20669      7.45748        -0.002769     -0.003371     -0.000843
      1.78037     -0.39397      4.86270         0.003791     -0.001300     -0.000093
     -2.12515      1.09163     12.19544        -0.000015      0.003176     -0.001120
      2.04914     -1.31946     12.15360        -0.003108     -0.001827     -0.000285
     -1.77857      5.88666      7.25186        -0.004725     -0.004593      0.000044
      3.35836      1.16599      3.37379        -0.001686     -0.003651     -0.005681
      3.66080      0.89400      6.61485        -0.002700     -0.001089      0.003743
      4.49193      3.40585      6.94178        -0.004703     -0.000073     -0.002190
     -4.65227     -1.82070      8.16552        -0.004959     -0.002344     -0.000488
     -1.91694     -0.23269      8.19237        -0.006127      0.002746     -0.000739
     -1.90589     -0.28434     11.34677        -0.003962      0.004783     -0.002327
     -0.70020      5.03966      6.39491        -0.004475     -0.001565     -0.001789
     -0.59183      1.93150      6.48842        -0.004255     -0.001796     -0.000558
     -0.55745      1.96611      3.31473        -0.002780     -0.000212     -0.001297
      0.69833     -1.93016      8.20412        -0.008089      0.000079     -0.000272
      0.72738     -1.92564     11.41175        -0.006946      0.000345     -0.000902
      0.83353     -5.00879      8.31004        -0.006105     -0.001215     -0.002128
      2.02634      0.24000      3.39651        -0.003406     -0.004861     -0.002980
      4.89057      1.87845      6.46599        -0.006415     -0.000801      0.000540
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88608544 eV

  ML energy  without entropy=     -320.88608544  ML energy(sigma->0) =     -320.88608544

      MLFF:  cpu time      0.0102: real time      0.0188
     LOOP+:  cpu time      0.0102: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.39185547 E(eV): -.32088609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1845  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30901   -14.21198   -13.87570     0.69170    -0.67155    -0.74060
  in kB     -28.49394   -28.30072   -27.63108     1.37740    -1.33727    -1.47479
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.301     -27.631       1.377      -1.337      -1.475
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08160      0.23501      6.50920        -0.002943     -0.003932      0.001763
      0.68691     -3.89952      4.83521         0.030910      0.004016      0.002693
      1.87395     -3.18727      4.83908         0.032399      0.001064      0.012886
      1.67928     -2.03533      4.85555         0.006983      0.000382      0.001561
     -1.56358      3.44039      8.79466         0.010222     -0.000062      0.004600
      2.43489     -3.45429      5.74858         0.005618      0.001167      0.004976
     -1.10520      5.15750      4.83282        -0.004761     -0.004527     -0.000565
     -4.24541     -3.35650      7.82006         0.000142     -0.000491     -0.001647
     -3.38728     -0.84379      7.88493        -0.003782      0.000829      0.002824
     -1.80204      0.17359      9.77934         0.000496      0.003074     -0.001010
     -1.79747      1.37381      2.46494        -0.002488      0.001533     -0.000363
     -1.77049      1.14249      7.33051        -0.004823      0.001194     -0.001468
     -0.91270      1.81860      4.89516        -0.001411      0.001369     -0.000514
     -0.79139      3.50715      6.93894         0.004816     -0.000655      0.000715
     -0.77636     -1.31995      7.80110        -0.003645      0.001535     -0.000757
     -0.56014     -1.02519     11.86434        -0.003951      0.000172     -0.000052
     -0.30955     -4.45869      4.76623         0.036411      0.014795     -0.006179
      0.66063     -3.50158      7.71131        -0.005284     -0.000128      0.001562
      0.81058      5.58992      6.64682        -0.004663      0.005705     -0.002964
      0.77368      1.13943      2.90986        -0.002885     -0.002988      0.000694
      0.89356     -1.82557      9.80990        -0.003932      0.002199     -0.000382
      0.86244      1.42271      6.88464        -0.004514     -0.005796      0.001218
      1.45327     -4.95515      9.80388        -0.005668     -0.002977     -0.000326
      1.89920     -1.20674      7.45746        -0.002763     -0.003356     -0.000833
      1.78042     -0.39399      4.86269         0.003781     -0.001298     -0.000092
     -2.12515      1.09167     12.19542        -0.000009      0.003168     -0.001112
      2.04910     -1.31949     12.15359        -0.003095     -0.001820     -0.000292
     -1.77863      5.88659      7.25186        -0.004721     -0.004579      0.000045
      3.35834      1.16594      3.37371        -0.001680     -0.003644     -0.005674
      3.66077      0.89398      6.61490        -0.002694     -0.001083      0.003743
      4.49186      3.40585      6.94175        -0.004686     -0.000072     -0.002175
     -4.65231     -1.82072      8.16552        -0.004944     -0.002327     -0.000485
     -1.91699     -0.23266      8.19237        -0.006103      0.002739     -0.000731
     -1.90592     -0.28430     11.34675        -0.003946      0.004766     -0.002309
     -0.70024      5.03964      6.39489        -0.004469     -0.001549     -0.001782
     -0.59186      1.93149      6.48842        -0.004248     -0.001782     -0.000556
     -0.55747      1.96611      3.31472        -0.002779     -0.000205     -0.001286
      0.69827     -1.93016      8.20412        -0.008072      0.000076     -0.000275
      0.72732     -1.92564     11.41174        -0.006928      0.000341     -0.000896
      0.83348     -5.00880      8.31002        -0.006090     -0.001210     -0.002129
      2.02632      0.23996      3.39649        -0.003400     -0.004846     -0.002967
      4.89051      1.87844      6.46600        -0.006402     -0.000797      0.000543
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88618191 eV

  ML energy  without entropy=     -320.88618191  ML energy(sigma->0) =     -320.88618191

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.39351002 E(eV): -.32088618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1846  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30904   -14.21154   -13.87542     0.69213    -0.67100    -0.74099
  in kB     -28.49400   -28.29984   -27.63051     1.37825    -1.33619    -1.47555
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.300     -27.630       1.378      -1.336      -1.475
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08157      0.23498      6.50921        -0.002938     -0.003919      0.001760
      0.68750     -3.89944      4.83526         0.030839      0.003981      0.002664
      1.87458     -3.18725      4.83933         0.032308      0.001061      0.012839
      1.67982     -2.03530      4.85567         0.006957      0.000379      0.001556
     -1.56279      3.44039      8.79502         0.010196     -0.000060      0.004588
      2.43533     -3.45421      5.74897         0.005601      0.001167      0.004961
     -1.10526      5.15743      4.83281        -0.004749     -0.004502     -0.000564
     -4.24540     -3.35651      7.82003         0.000142     -0.000485     -0.001634
     -3.38734     -0.84378      7.88497        -0.003770      0.000832      0.002818
     -1.80203      0.17364      9.77932         0.000505      0.003056     -0.001002
     -1.79751      1.37383      2.46494        -0.002478      0.001531     -0.000367
     -1.77056      1.14250      7.33049        -0.004805      0.001198     -0.001451
     -0.91272      1.81862      4.89515        -0.001420      0.001365     -0.000511
     -0.79132      3.50714      6.93895         0.004799     -0.000648      0.000709
     -0.77641     -1.31993      7.80109        -0.003635      0.001532     -0.000764
     -0.56020     -1.02519     11.86434        -0.003940      0.000167     -0.000041
     -0.30902     -4.45847      4.76615         0.036350      0.014693     -0.006197
      0.66055     -3.50158      7.71133        -0.005268     -0.000128      0.001549
      0.81052      5.59000      6.64677        -0.004655      0.005697     -0.002950
      0.77364      1.13939      2.90987        -0.002878     -0.002974      0.000701
      0.89350     -1.82554      9.80989        -0.003936      0.002185     -0.000380
      0.86238      1.42263      6.88466        -0.004501     -0.005774      0.001205
      1.45319     -4.95520      9.80387        -0.005663     -0.002965     -0.000325
      1.89916     -1.20678      7.45745        -0.002756     -0.003341     -0.000822
      1.78048     -0.39401      4.86269         0.003772     -0.001296     -0.000090
     -2.12515      1.09172     12.19540        -0.000003      0.003160     -0.001105
      2.04905     -1.31951     12.15359        -0.003082     -0.001813     -0.000298
     -1.77870      5.88653      7.25186        -0.004717     -0.004565      0.000045
      3.35831      1.16589      3.37363        -0.001675     -0.003637     -0.005667
      3.66073      0.89396      6.61496        -0.002689     -0.001078      0.003742
      4.49179      3.40585      6.94172        -0.004670     -0.000072     -0.002160
     -4.65235     -1.82074      8.16551        -0.004928     -0.002311     -0.000483
     -1.91705     -0.23264      8.19236        -0.006078      0.002733     -0.000725
     -1.90596     -0.28426     11.34673        -0.003930      0.004749     -0.002292
     -0.70027      5.03963      6.39488        -0.004463     -0.001533     -0.001776
     -0.59190      1.93147      6.48841        -0.004241     -0.001768     -0.000553
     -0.55749      1.96611      3.31471        -0.002777     -0.000199     -0.001275
      0.69820     -1.93016      8.20412        -0.008054      0.000073     -0.000278
      0.72726     -1.92564     11.41173        -0.006909      0.000338     -0.000889
      0.83343     -5.00881      8.31000        -0.006075     -0.001205     -0.002130
      2.02629      0.23992      3.39646        -0.003394     -0.004831     -0.002955
      4.89046      1.87843      6.46600        -0.006389     -0.000793      0.000546
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88627811 eV

  ML energy  without entropy=     -320.88627811  ML energy(sigma->0) =     -320.88627811

      MLFF:  cpu time      0.0106: real time      0.0135
     LOOP+:  cpu time      0.0106: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.39516415 E(eV): -.32088628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1847  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30908   -14.21110   -13.87515     0.69255    -0.67046    -0.74136
  in kB     -28.49407   -28.29897   -27.62999     1.37909    -1.33510    -1.47628
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.299     -27.630       1.379      -1.335      -1.476
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08155      0.23494      6.50923        -0.002934     -0.003906      0.001756
      0.68810     -3.89936      4.83532         0.030768      0.003945      0.002635
      1.87521     -3.18723      4.83958         0.032218      0.001057      0.012791
      1.68037     -2.03527      4.85579         0.006933      0.000377      0.001549
     -1.56200      3.44038      8.79537         0.010170     -0.000058      0.004575
      2.43576     -3.45412      5.74935         0.005583      0.001167      0.004946
     -1.10533      5.15736      4.83280        -0.004737     -0.004477     -0.000562
     -4.24540     -3.35652      7.82001         0.000142     -0.000480     -0.001620
     -3.38739     -0.84377      7.88502        -0.003758      0.000835      0.002813
     -1.80202      0.17368      9.77931         0.000515      0.003038     -0.000994
     -1.79755      1.37385      2.46493        -0.002468      0.001529     -0.000371
     -1.77063      1.14252      7.33047        -0.004788      0.001201     -0.001435
     -0.91274      1.81864      4.89514        -0.001430      0.001361     -0.000507
     -0.79125      3.50713      6.93896         0.004782     -0.000640      0.000703
     -0.77646     -1.31990      7.80108        -0.003626      0.001529     -0.000770
     -0.56026     -1.02518     11.86434        -0.003930      0.000161     -0.000030
     -0.30849     -4.45826      4.76606         0.036287      0.014591     -0.006214
      0.66047     -3.50158      7.71135        -0.005252     -0.000127      0.001537
      0.81045      5.59008      6.64673        -0.004647      0.005688     -0.002936
      0.77360      1.13934      2.90988        -0.002871     -0.002961      0.000708
      0.89345     -1.82551      9.80988        -0.003939      0.002172     -0.000379
      0.86231      1.42254      6.88467        -0.004489     -0.005751      0.001193
      1.45311     -4.95524      9.80387        -0.005657     -0.002952     -0.000324
      1.89912     -1.20683      7.45744        -0.002749     -0.003326     -0.000812
      1.78053     -0.39403      4.86269         0.003763     -0.001294     -0.000088
     -2.12515      1.09176     12.19539         0.000003      0.003152     -0.001098
      2.04901     -1.31954     12.15359        -0.003070     -0.001806     -0.000305
     -1.77877      5.88646      7.25186        -0.004712     -0.004552      0.000045
      3.35829      1.16584      3.37355        -0.001670     -0.003629     -0.005659
      3.66069      0.89395      6.61501        -0.002684     -0.001073      0.003740
      4.49172      3.40585      6.94169        -0.004653     -0.000071     -0.002145
     -4.65239     -1.82076      8.16551        -0.004913     -0.002294     -0.000480
     -1.91710     -0.23262      8.19236        -0.006055      0.002727     -0.000718
     -1.90599     -0.28422     11.34671        -0.003914      0.004732     -0.002274
     -0.70031      5.03962      6.39486        -0.004457     -0.001517     -0.001770
     -0.59193      1.93146      6.48841        -0.004234     -0.001755     -0.000551
     -0.55752      1.96611      3.31470        -0.002776     -0.000193     -0.001264
      0.69813     -1.93016      8.20411        -0.008037      0.000070     -0.000281
      0.72720     -1.92563     11.41172        -0.006891      0.000335     -0.000883
      0.83338     -5.00882      8.30998        -0.006060     -0.001200     -0.002130
      2.02626      0.23988      3.39644        -0.003388     -0.004816     -0.002942
      4.89041      1.87843      6.46601        -0.006375     -0.000788      0.000549
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88637404 eV

  ML energy  without entropy=     -320.88637404  ML energy(sigma->0) =     -320.88637404

      MLFF:  cpu time      0.0100: real time      0.0185
     LOOP+:  cpu time      0.0100: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.39681786 E(eV): -.32088637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1848  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30912   -14.21066   -13.87490     0.69297    -0.66991    -0.74173
  in kB     -28.49415   -28.29810   -27.62948     1.37993    -1.33401    -1.47702
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.298     -27.629       1.380      -1.334      -1.477
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08152      0.23491      6.50924        -0.002929     -0.003894      0.001752
      0.68870     -3.89928      4.83537         0.030697      0.003910      0.002607
      1.87584     -3.18721      4.83983         0.032127      0.001054      0.012745
      1.68091     -2.03524      4.85591         0.006910      0.000374      0.001541
     -1.56120      3.44038      8.79573         0.010145     -0.000056      0.004562
      2.43620     -3.45403      5.74974         0.005566      0.001167      0.004931
     -1.10540      5.15730      4.83279        -0.004725     -0.004452     -0.000561
     -4.24540     -3.35653      7.81999         0.000141     -0.000475     -0.001607
     -3.38745     -0.84375      7.88506        -0.003746      0.000838      0.002807
     -1.80202      0.17373      9.77929         0.000525      0.003020     -0.000987
     -1.79758      1.37388      2.46493        -0.002458      0.001527     -0.000374
     -1.77070      1.14254      7.33045        -0.004771      0.001205     -0.001419
     -0.91276      1.81866      4.89514        -0.001440      0.001357     -0.000503
     -0.79118      3.50713      6.93897         0.004766     -0.000633      0.000698
     -0.77652     -1.31988      7.80107        -0.003616      0.001525     -0.000776
     -0.56031     -1.02518     11.86434        -0.003919      0.000156     -0.000019
     -0.30796     -4.45804      4.76597         0.036225      0.014490     -0.006231
      0.66040     -3.50158      7.71138        -0.005237     -0.000127      0.001524
      0.81038      5.59017      6.64669        -0.004639      0.005679     -0.002922
      0.77356      1.13930      2.90989        -0.002864     -0.002947      0.000715
      0.89339     -1.82548      9.80988        -0.003943      0.002158     -0.000378
      0.86225      1.42246      6.88469        -0.004477     -0.005728      0.001181
      1.45303     -4.95528      9.80387        -0.005652     -0.002940     -0.000323
      1.89908     -1.20688      7.45743        -0.002742     -0.003311     -0.000801
      1.78059     -0.39405      4.86269         0.003753     -0.001292     -0.000085
     -2.12515      1.09181     12.19537         0.000008      0.003143     -0.001091
      2.04896     -1.31957     12.15358        -0.003057     -0.001799     -0.000311
     -1.77884      5.88639      7.25186        -0.004708     -0.004538      0.000045
      3.35826      1.16578      3.37346        -0.001665     -0.003622     -0.005652
      3.66065      0.89393      6.61506        -0.002679     -0.001067      0.003739
      4.49165      3.40585      6.94165        -0.004636     -0.000071     -0.002130
     -4.65243     -1.82078      8.16550        -0.004898     -0.002277     -0.000477
     -1.91715     -0.23260      8.19235        -0.006032      0.002720     -0.000710
     -1.90602     -0.28418     11.34669        -0.003899      0.004715     -0.002256
     -0.70035      5.03960      6.39485        -0.004451     -0.001501     -0.001764
     -0.59197      1.93144      6.48841        -0.004228     -0.001741     -0.000549
     -0.55754      1.96610      3.31469        -0.002774     -0.000187     -0.001253
      0.69807     -1.93016      8.20411        -0.008020      0.000067     -0.000284
      0.72715     -1.92563     11.41172        -0.006873      0.000332     -0.000876
      0.83333     -5.00883      8.30997        -0.006045     -0.001194     -0.002131
      2.02623      0.23984      3.39641        -0.003382     -0.004801     -0.002929
      4.89035      1.87842      6.46601        -0.006362     -0.000784      0.000551
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88646969 eV

  ML energy  without entropy=     -320.88646969  ML energy(sigma->0) =     -320.88646969

      MLFF:  cpu time      0.0103: real time      0.0145
     LOOP+:  cpu time      0.0103: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.39847114 E(eV): -.32088647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1849  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30916   -14.21023   -13.87465     0.69338    -0.66936    -0.74210
  in kB     -28.49424   -28.29724   -27.62898     1.38076    -1.33292    -1.47776
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.297     -27.629       1.381      -1.333      -1.478
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08150      0.23488      6.50926        -0.002924     -0.003881      0.001749
      0.68930     -3.89920      4.83542         0.030626      0.003875      0.002578
      1.87647     -3.18719      4.84008         0.032036      0.001051      0.012699
      1.68145     -2.03521      4.85603         0.006886      0.000372      0.001533
     -1.56041      3.44037      8.79609         0.010120     -0.000054      0.004549
      2.43664     -3.45394      5.75013         0.005548      0.001167      0.004915
     -1.10547      5.15723      4.83278        -0.004713     -0.004428     -0.000559
     -4.24540     -3.35653      7.81996         0.000141     -0.000469     -0.001593
     -3.38751     -0.84374      7.88510        -0.003734      0.000842      0.002802
     -1.80201      0.17377      9.77928         0.000534      0.003002     -0.000979
     -1.79762      1.37390      2.46492        -0.002448      0.001525     -0.000378
     -1.77077      1.14255      7.33043        -0.004754      0.001209     -0.001402
     -0.91278      1.81868      4.89513        -0.001450      0.001352     -0.000499
     -0.79111      3.50712      6.93898         0.004749     -0.000626      0.000692
     -0.77657     -1.31986      7.80106        -0.003606      0.001522     -0.000782
     -0.56037     -1.02518     11.86434        -0.003908      0.000151     -0.000008
     -0.30743     -4.45782      4.76588         0.036163      0.014390     -0.006247
      0.66032     -3.50159      7.71140        -0.005221     -0.000127      0.001511
      0.81031      5.59025      6.64664        -0.004631      0.005670     -0.002908
      0.77351      1.13926      2.90990        -0.002858     -0.002934      0.000722
      0.89333     -1.82544      9.80987        -0.003947      0.002145     -0.000376
      0.86218      1.42237      6.88471        -0.004464     -0.005706      0.001168
      1.45294     -4.95533      9.80386        -0.005647     -0.002928     -0.000322
      1.89904     -1.20693      7.45741        -0.002735     -0.003296     -0.000791
      1.78064     -0.39407      4.86269         0.003744     -0.001291     -0.000083
     -2.12515      1.09186     12.19535         0.000014      0.003135     -0.001084
      2.04892     -1.31959     12.15358        -0.003044     -0.001792     -0.000318
     -1.77891      5.88633      7.25186        -0.004703     -0.004524      0.000046
      3.35824      1.16573      3.37338        -0.001660     -0.003614     -0.005644
      3.66061      0.89392      6.61512        -0.002674     -0.001062      0.003738
      4.49158      3.40585      6.94162        -0.004619     -0.000070     -0.002115
     -4.65248     -1.82080      8.16550        -0.004883     -0.002261     -0.000474
     -1.91720     -0.23257      8.19234        -0.006009      0.002713     -0.000702
     -1.90606     -0.28414     11.34667        -0.003883      0.004698     -0.002239
     -0.70038      5.03959      6.39483        -0.004445     -0.001486     -0.001758
     -0.59200      1.93143      6.48840        -0.004221     -0.001727     -0.000547
     -0.55756      1.96610      3.31468        -0.002772     -0.000181     -0.001242
      0.69800     -1.93015      8.20411        -0.008003      0.000064     -0.000287
      0.72709     -1.92563     11.41171        -0.006854      0.000328     -0.000870
      0.83328     -5.00884      8.30995        -0.006030     -0.001189     -0.002131
      2.02620      0.23980      3.39639        -0.003376     -0.004786     -0.002916
      4.89030      1.87841      6.46602        -0.006348     -0.000780      0.000554
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88656508 eV

  ML energy  without entropy=     -320.88656508  ML energy(sigma->0) =     -320.88656508

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.40012399 E(eV): -.32088657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1850  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30920   -14.20980   -13.87440     0.69380    -0.66881    -0.74247
  in kB     -28.49432   -28.29637   -27.62850     1.38158    -1.33183    -1.47850
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.296     -27.628       1.382      -1.332      -1.478
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08147      0.23484      6.50927        -0.002919     -0.003868      0.001745
      0.68990     -3.89912      4.83547         0.030554      0.003840      0.002550
      1.87709     -3.18717      4.84033         0.031945      0.001048      0.012653
      1.68200     -2.03518      4.85616         0.006863      0.000369      0.001526
     -1.55962      3.44037      8.79645         0.010095     -0.000052      0.004535
      2.43707     -3.45385      5.75051         0.005531      0.001167      0.004900
     -1.10554      5.15716      4.83278        -0.004701     -0.004403     -0.000558
     -4.24540     -3.35654      7.81994         0.000140     -0.000464     -0.001580
     -3.38756     -0.84373      7.88514        -0.003722      0.000845      0.002796
     -1.80200      0.17382      9.77926         0.000544      0.002985     -0.000971
     -1.79766      1.37392      2.46492        -0.002438      0.001523     -0.000382
     -1.77084      1.14257      7.33041        -0.004736      0.001212     -0.001386
     -0.91280      1.81870      4.89512        -0.001460      0.001348     -0.000496
     -0.79104      3.50711      6.93899         0.004732     -0.000619      0.000687
     -0.77662     -1.31984      7.80105        -0.003596      0.001519     -0.000789
     -0.56043     -1.02518     11.86434        -0.003897      0.000146      0.000003
     -0.30690     -4.45761      4.76579         0.036100      0.014291     -0.006264
      0.66024     -3.50159      7.71142        -0.005205     -0.000127      0.001498
      0.81025      5.59033      6.64660        -0.004622      0.005661     -0.002894
      0.77347      1.13921      2.90991        -0.002851     -0.002920      0.000730
      0.89328     -1.82541      9.80987        -0.003950      0.002132     -0.000375
      0.86212      1.42229      6.88473        -0.004452     -0.005683      0.001156
      1.45286     -4.95537      9.80386        -0.005641     -0.002916     -0.000321
      1.89900     -1.20698      7.45740        -0.002729     -0.003282     -0.000780
      1.78070     -0.39408      4.86269         0.003735     -0.001289     -0.000081
     -2.12515      1.09190     12.19534         0.000019      0.003126     -0.001077
      2.04887     -1.31962     12.15357        -0.003031     -0.001785     -0.000324
     -1.77898      5.88626      7.25186        -0.004698     -0.004511      0.000046
      3.35821      1.16568      3.37330        -0.001654     -0.003607     -0.005636
      3.66057      0.89390      6.61517        -0.002669     -0.001057      0.003736
      4.49152      3.40585      6.94159        -0.004602     -0.000069     -0.002100
     -4.65252     -1.82082      8.16550        -0.004867     -0.002244     -0.000472
     -1.91725     -0.23255      8.19234        -0.005986      0.002706     -0.000694
     -1.90609     -0.28410     11.34666        -0.003867      0.004681     -0.002221
     -0.70042      5.03958      6.39482        -0.004439     -0.001470     -0.001752
     -0.59204      1.93141      6.48840        -0.004214     -0.001713     -0.000545
     -0.55758      1.96610      3.31467        -0.002771     -0.000175     -0.001231
      0.69793     -1.93015      8.20411        -0.007985      0.000061     -0.000290
      0.72703     -1.92563     11.41170        -0.006836      0.000325     -0.000863
      0.83323     -5.00885      8.30993        -0.006016     -0.001184     -0.002131
      2.02618      0.23976      3.39636        -0.003370     -0.004771     -0.002903
      4.89025      1.87841      6.46602        -0.006334     -0.000775      0.000557
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88666020 eV

  ML energy  without entropy=     -320.88666020  ML energy(sigma->0) =     -320.88666020

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.40177643 E(eV): -.32088666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1851  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30924   -14.20936   -13.87417     0.69420    -0.66827    -0.74284
  in kB     -28.49441   -28.29551   -27.62802     1.38239    -1.33074    -1.47923
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.295     -27.628       1.382      -1.331      -1.479
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08145      0.23481      6.50929        -0.002914     -0.003856      0.001741
      0.69050     -3.89904      4.83553         0.030483      0.003805      0.002522
      1.87772     -3.18715      4.84058         0.031854      0.001045      0.012608
      1.68254     -2.03515      4.85628         0.006839      0.000367      0.001518
     -1.55883      3.44036      8.79680         0.010071     -0.000051      0.004522
      2.43751     -3.45376      5.75090         0.005514      0.001167      0.004884
     -1.10561      5.15710      4.83277        -0.004689     -0.004378     -0.000556
     -4.24539     -3.35655      7.81991         0.000140     -0.000459     -0.001566
     -3.38762     -0.84372      7.88518        -0.003709      0.000848      0.002791
     -1.80200      0.17386      9.77925         0.000553      0.002967     -0.000964
     -1.79769      1.37394      2.46491        -0.002428      0.001521     -0.000386
     -1.77091      1.14259      7.33038        -0.004719      0.001215     -0.001370
     -0.91282      1.81871      4.89511        -0.001469      0.001344     -0.000492
     -0.79097      3.50710      6.93900         0.004716     -0.000611      0.000681
     -0.77668     -1.31982      7.80104        -0.003586      0.001515     -0.000795
     -0.56049     -1.02517     11.86433        -0.003887      0.000141      0.000013
     -0.30637     -4.45739      4.76570         0.036037      0.014192     -0.006281
      0.66017     -3.50159      7.71145        -0.005189     -0.000126      0.001486
      0.81018      5.59041      6.64656        -0.004614      0.005652     -0.002880
      0.77343      1.13917      2.90992        -0.002844     -0.002907      0.000737
      0.89322     -1.82538      9.80986        -0.003954      0.002118     -0.000374
      0.86205      1.42220      6.88475        -0.004439     -0.005660      0.001144
      1.45278     -4.95541      9.80385        -0.005636     -0.002903     -0.000320
      1.89896     -1.20703      7.45739        -0.002722     -0.003267     -0.000770
      1.78075     -0.39410      4.86269         0.003726     -0.001287     -0.000079
     -2.12515      1.09195     12.19532         0.000025      0.003118     -0.001071
      2.04883     -1.31964     12.15357        -0.003018     -0.001778     -0.000330
     -1.77904      5.88619      7.25186        -0.004694     -0.004497      0.000046
      3.35819      1.16562      3.37322        -0.001649     -0.003599     -0.005628
      3.66053      0.89389      6.61523        -0.002664     -0.001052      0.003735
      4.49145      3.40585      6.94156        -0.004586     -0.000069     -0.002085
     -4.65256     -1.82084      8.16549        -0.004852     -0.002228     -0.000469
     -1.91730     -0.23253      8.19233        -0.005963      0.002699     -0.000686
     -1.90612     -0.28407     11.34664        -0.003852      0.004664     -0.002204
     -0.70046      5.03956      6.39480        -0.004434     -0.001455     -0.001746
     -0.59207      1.93140      6.48839        -0.004207     -0.001700     -0.000543
     -0.55761      1.96610      3.31465        -0.002769     -0.000169     -0.001220
      0.69787     -1.93015      8.20411        -0.007968      0.000059     -0.000293
      0.72697     -1.92562     11.41169        -0.006818      0.000321     -0.000857
      0.83318     -5.00886      8.30991        -0.006001     -0.001178     -0.002132
      2.02615      0.23972      3.39634        -0.003364     -0.004756     -0.002890
      4.89020      1.87840      6.46603        -0.006320     -0.000771      0.000559
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88675504 eV

  ML energy  without entropy=     -320.88675504  ML energy(sigma->0) =     -320.88675504

      MLFF:  cpu time      0.0102: real time      0.0159
     LOOP+:  cpu time      0.0102: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.40342845 E(eV): -.32088676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1852  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30929   -14.20893   -13.87394     0.69461    -0.66772    -0.74321
  in kB     -28.49450   -28.29465   -27.62757     1.38319    -1.32965    -1.47997
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.295     -27.628       1.383      -1.330      -1.480
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08142      0.23477      6.50930        -0.002909     -0.003843      0.001738
      0.69110     -3.89897      4.83558         0.030412      0.003771      0.002494
      1.87835     -3.18713      4.84083         0.031764      0.001042      0.012563
      1.68308     -2.03512      4.85640         0.006816      0.000364      0.001510
     -1.55803      3.44036      8.79716         0.010046     -0.000049      0.004508
      2.43794     -3.45366      5.75128         0.005497      0.001166      0.004869
     -1.10568      5.15703      4.83276        -0.004677     -0.004354     -0.000555
     -4.24539     -3.35656      7.81989         0.000140     -0.000454     -0.001553
     -3.38767     -0.84371      7.88522        -0.003697      0.000851      0.002785
     -1.80199      0.17391      9.77923         0.000563      0.002949     -0.000956
     -1.79773      1.37397      2.46491        -0.002418      0.001519     -0.000389
     -1.77098      1.14261      7.33036        -0.004702      0.001219     -0.001354
     -0.91284      1.81873      4.89511        -0.001479      0.001340     -0.000489
     -0.79090      3.50709      6.93902         0.004699     -0.000604      0.000675
     -0.77673     -1.31979      7.80103        -0.003576      0.001512     -0.000801
     -0.56054     -1.02517     11.86433        -0.003876      0.000136      0.000024
     -0.30584     -4.45718      4.76561         0.035974      0.014094     -0.006297
      0.66009     -3.50159      7.71147        -0.005173     -0.000126      0.001473
      0.81011      5.59050      6.64651        -0.004606      0.005643     -0.002866
      0.77339      1.13913      2.90993        -0.002837     -0.002893      0.000744
      0.89316     -1.82535      9.80986        -0.003958      0.002105     -0.000372
      0.86199      1.42212      6.88476        -0.004427     -0.005638      0.001131
      1.45270     -4.95546      9.80385        -0.005630     -0.002891     -0.000319
      1.89892     -1.20708      7.45738        -0.002715     -0.003252     -0.000759
      1.78081     -0.39412      4.86268         0.003717     -0.001286     -0.000077
     -2.12515      1.09200     12.19531         0.000030      0.003109     -0.001064
      2.04878     -1.31967     12.15356        -0.003006     -0.001771     -0.000337
     -1.77911      5.88613      7.25186        -0.004689     -0.004483      0.000047
      3.35816      1.16557      3.37313        -0.001644     -0.003592     -0.005620
      3.66049      0.89387      6.61528        -0.002659     -0.001047      0.003733
      4.49138      3.40584      6.94153        -0.004569     -0.000068     -0.002070
     -4.65260     -1.82086      8.16549        -0.004837     -0.002212     -0.000466
     -1.91735     -0.23251      8.19232        -0.005940      0.002692     -0.000678
     -1.90615     -0.28403     11.34662        -0.003836      0.004647     -0.002187
     -0.70049      5.03955      6.39479        -0.004428     -0.001439     -0.001740
     -0.59211      1.93138      6.48839        -0.004200     -0.001686     -0.000540
     -0.55763      1.96610      3.31464        -0.002768     -0.000164     -0.001209
      0.69780     -1.93015      8.20410        -0.007951      0.000056     -0.000296
      0.72692     -1.92562     11.41169        -0.006799      0.000318     -0.000850
      0.83313     -5.00887      8.30990        -0.005987     -0.001173     -0.002132
      2.02612      0.23968      3.39631        -0.003358     -0.004742     -0.002877
      4.89014      1.87839      6.46603        -0.006307     -0.000767      0.000561
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88684962 eV

  ML energy  without entropy=     -320.88684962  ML energy(sigma->0) =     -320.88684962

      MLFF:  cpu time      0.0103: real time      0.0155
     LOOP+:  cpu time      0.0103: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.40508004 E(eV): -.32088685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1853  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30934   -14.20850   -13.87371     0.69501    -0.66717    -0.74358
  in kB     -28.49459   -28.29380   -27.62712     1.38399    -1.32856    -1.48071
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.294     -27.627       1.384      -1.329      -1.481
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08140      0.23474      6.50932        -0.002904     -0.003830      0.001734
      0.69169     -3.89889      4.83563         0.030340      0.003736      0.002465
      1.87898     -3.18711      4.84108         0.031673      0.001039      0.012517
      1.68362     -2.03509      4.85652         0.006793      0.000362      0.001503
     -1.55724      3.44035      8.79752         0.010022     -0.000047      0.004495
      2.43838     -3.45357      5.75167         0.005480      0.001166      0.004854
     -1.10575      5.15697      4.83275        -0.004665     -0.004329     -0.000554
     -4.24539     -3.35656      7.81987         0.000139     -0.000449     -0.001540
     -3.38773     -0.84369      7.88526        -0.003685      0.000854      0.002780
     -1.80198      0.17395      9.77922         0.000572      0.002932     -0.000949
     -1.79776      1.37399      2.46490        -0.002408      0.001516     -0.000393
     -1.77105      1.14262      7.33034        -0.004685      0.001222     -0.001338
     -0.91286      1.81875      4.89510        -0.001489      0.001335     -0.000485
     -0.79083      3.50708      6.93903         0.004682     -0.000597      0.000670
     -0.77678     -1.31977      7.80102        -0.003567      0.001509     -0.000807
     -0.56060     -1.02517     11.86433        -0.003866      0.000131      0.000035
     -0.30531     -4.45696      4.76552         0.035910      0.013996     -0.006314
      0.66001     -3.50159      7.71149        -0.005157     -0.000125      0.001460
      0.81004      5.59058      6.64647        -0.004598      0.005634     -0.002852
      0.77335      1.13908      2.90994        -0.002830     -0.002880      0.000751
      0.89310     -1.82532      9.80985        -0.003961      0.002092     -0.000371
      0.86192      1.42204      6.88478        -0.004414     -0.005615      0.001119
      1.45261     -4.95550      9.80384        -0.005625     -0.002879     -0.000319
      1.89888     -1.20713      7.45737        -0.002708     -0.003237     -0.000749
      1.78086     -0.39414      4.86268         0.003708     -0.001284     -0.000075
     -2.12515      1.09204     12.19529         0.000036      0.003100     -0.001058
      2.04874     -1.31970     12.15356        -0.002993     -0.001764     -0.000343
     -1.77918      5.88606      7.25186        -0.004684     -0.004469      0.000047
      3.35814      1.16552      3.37305        -0.001638     -0.003584     -0.005612
      3.66045      0.89385      6.61534        -0.002654     -0.001042      0.003731
      4.49131      3.40584      6.94150        -0.004552     -0.000068     -0.002055
     -4.65264     -1.82088      8.16548        -0.004822     -0.002195     -0.000464
     -1.91740     -0.23248      8.19232        -0.005917      0.002685     -0.000671
     -1.90619     -0.28399     11.34660        -0.003821      0.004630     -0.002169
     -0.70053      5.03954      6.39477        -0.004422     -0.001424     -0.001735
     -0.59214      1.93137      6.48838        -0.004194     -0.001672     -0.000538
     -0.55765      1.96609      3.31463        -0.002766     -0.000158     -0.001198
      0.69773     -1.93015      8.20410        -0.007933      0.000053     -0.000299
      0.72686     -1.92562     11.41168        -0.006781      0.000315     -0.000844
      0.83308     -5.00888      8.30988        -0.005972     -0.001167     -0.002132
      2.02609      0.23964      3.39629        -0.003351     -0.004727     -0.002864
      4.89009      1.87839      6.46603        -0.006293     -0.000762      0.000564
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88694393 eV

  ML energy  without entropy=     -320.88694393  ML energy(sigma->0) =     -320.88694393

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.40673122 E(eV): -.32088694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1854  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30938   -14.20808   -13.87350     0.69541    -0.66662    -0.74395
  in kB     -28.49469   -28.29295   -27.62669     1.38478    -1.32747    -1.48145
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.293     -27.627       1.385      -1.327      -1.481
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08137      0.23471      6.50933        -0.002899     -0.003818      0.001730
      0.69229     -3.89881      4.83568         0.030269      0.003703      0.002437
      1.87960     -3.18708      4.84133         0.031583      0.001036      0.012471
      1.68416     -2.03507      4.85664         0.006770      0.000359      0.001495
     -1.55645      3.44035      8.79787         0.009997     -0.000045      0.004482
      2.43881     -3.45348      5.75205         0.005463      0.001165      0.004839
     -1.10582      5.15690      4.83274        -0.004653     -0.004305     -0.000552
     -4.24539     -3.35657      7.81984         0.000139     -0.000444     -0.001527
     -3.38778     -0.84368      7.88530        -0.003674      0.000857      0.002774
     -1.80197      0.17399      9.77920         0.000581      0.002914     -0.000941
     -1.79780      1.37401      2.46490        -0.002398      0.001514     -0.000397
     -1.77112      1.14264      7.33032        -0.004667      0.001225     -0.001322
     -0.91288      1.81877      4.89509        -0.001499      0.001331     -0.000482
     -0.79076      3.50707      6.93904         0.004665     -0.000590      0.000664
     -0.77683     -1.31975      7.80100        -0.003557      0.001505     -0.000813
     -0.56066     -1.02517     11.86433        -0.003855      0.000126      0.000046
     -0.30478     -4.45675      4.76543         0.035846      0.013900     -0.006330
      0.65994     -3.50160      7.71151        -0.005141     -0.000125      0.001448
      0.80997      5.59066      6.64643        -0.004589      0.005624     -0.002838
      0.77330      1.13904      2.90995        -0.002823     -0.002867      0.000758
      0.89305     -1.82528      9.80985        -0.003965      0.002079     -0.000369
      0.86185      1.42195      6.88480        -0.004402     -0.005593      0.001107
      1.45253     -4.95554      9.80384        -0.005619     -0.002866     -0.000318
      1.89884     -1.20718      7.45735        -0.002701     -0.003222     -0.000738
      1.78092     -0.39416      4.86268         0.003699     -0.001283     -0.000073
     -2.12515      1.09209     12.19527         0.000041      0.003091     -0.001051
      2.04869     -1.31972     12.15356        -0.002980     -0.001758     -0.000349
     -1.77925      5.88599      7.25187        -0.004679     -0.004456      0.000047
      3.35812      1.16546      3.37297        -0.001633     -0.003576     -0.005603
      3.66041      0.89384      6.61539        -0.002648     -0.001037      0.003729
      4.49124      3.40584      6.94147        -0.004536     -0.000067     -0.002041
     -4.65268     -1.82090      8.16548        -0.004807     -0.002179     -0.000461
     -1.91745     -0.23246      8.19231        -0.005894      0.002678     -0.000663
     -1.90622     -0.28395     11.34658        -0.003805      0.004613     -0.002152
     -0.70057      5.03953      6.39476        -0.004416     -0.001409     -0.001729
     -0.59218      1.93135      6.48838        -0.004187     -0.001659     -0.000536
     -0.55768      1.96609      3.31462        -0.002764     -0.000152     -0.001187
      0.69767     -1.93015      8.20410        -0.007916      0.000050     -0.000302
      0.72680     -1.92561     11.41167        -0.006763      0.000311     -0.000837
      0.83303     -5.00889      8.30986        -0.005958     -0.001162     -0.002132
      2.02606      0.23960      3.39627        -0.003345     -0.004712     -0.002851
      4.89004      1.87838      6.46604        -0.006279     -0.000758      0.000566
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88703797 eV

  ML energy  without entropy=     -320.88703797  ML energy(sigma->0) =     -320.88703797

      MLFF:  cpu time      0.0103: real time      0.0169
     LOOP+:  cpu time      0.0103: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.40838198 E(eV): -.32088704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1855  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30944   -14.20765   -13.87329     0.69580    -0.66608    -0.74432
  in kB     -28.49479   -28.29210   -27.62627     1.38556    -1.32638    -1.48219
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.494     -28.292     -27.626       1.386      -1.326      -1.482
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08134      0.23467      6.50935        -0.002894     -0.003805      0.001727
      0.69289     -3.89874      4.83573         0.030198      0.003669      0.002410
      1.88023     -3.18706      4.84158         0.031494      0.001033      0.012425
      1.68470     -2.03504      4.85676         0.006747      0.000357      0.001488
     -1.55565      3.44034      8.79823         0.009972     -0.000043      0.004470
      2.43925     -3.45339      5.75244         0.005445      0.001165      0.004824
     -1.10589      5.15684      4.83273        -0.004642     -0.004280     -0.000551
     -4.24539     -3.35658      7.81982         0.000138     -0.000439     -0.001513
     -3.38783     -0.84367      7.88534        -0.003662      0.000860      0.002768
     -1.80197      0.17404      9.77919         0.000590      0.002897     -0.000933
     -1.79784      1.37403      2.46489        -0.002388      0.001512     -0.000401
     -1.77119      1.14266      7.33030        -0.004650      0.001228     -0.001306
     -0.91290      1.81879      4.89508        -0.001508      0.001327     -0.000478
     -0.79069      3.50706      6.93905         0.004649     -0.000583      0.000659
     -0.77689     -1.31973      7.80099        -0.003547      0.001502     -0.000819
     -0.56072     -1.02517     11.86433        -0.003844      0.000121      0.000056
     -0.30425     -4.45654      4.76534         0.035782      0.013804     -0.006347
      0.65986     -3.50160      7.71154        -0.005125     -0.000125      0.001435
      0.80991      5.59075      6.64639        -0.004581      0.005615     -0.002825
      0.77326      1.13900      2.90996        -0.002816     -0.002854      0.000766
      0.89299     -1.82525      9.80984        -0.003968      0.002065     -0.000368
      0.86179      1.42187      6.88481        -0.004390     -0.005570      0.001094
      1.45245     -4.95559      9.80383        -0.005613     -0.002854     -0.000317
      1.89880     -1.20722      7.45734        -0.002694     -0.003207     -0.000728
      1.78097     -0.39418      4.86268         0.003690     -0.001282     -0.000071
     -2.12515      1.09213     12.19526         0.000046      0.003082     -0.001045
      2.04865     -1.31975     12.15355        -0.002968     -0.001751     -0.000356
     -1.77932      5.88593      7.25187        -0.004674     -0.004442      0.000048
      3.35809      1.16541      3.37288        -0.001628     -0.003568     -0.005595
      3.66037      0.89382      6.61545        -0.002643     -0.001032      0.003727
      4.49118      3.40584      6.94143        -0.004519     -0.000067     -0.002026
     -4.65272     -1.82092      8.16548        -0.004793     -0.002163     -0.000459
     -1.91750     -0.23244      8.19231        -0.005871      0.002671     -0.000656
     -1.90625     -0.28391     11.34656        -0.003790      0.004596     -0.002135
     -0.70061      5.03951      6.39474        -0.004410     -0.001394     -0.001723
     -0.59221      1.93134      6.48837        -0.004180     -0.001646     -0.000534
     -0.55770      1.96609      3.31461        -0.002763     -0.000146     -0.001176
      0.69760     -1.93015      8.20410        -0.007899      0.000047     -0.000305
      0.72674     -1.92561     11.41166        -0.006745      0.000308     -0.000831
      0.83298     -5.00890      8.30984        -0.005943     -0.001156     -0.002132
      2.02603      0.23956      3.39624        -0.003339     -0.004698     -0.002838
      4.88998      1.87837      6.46604        -0.006265     -0.000754      0.000569
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88713174 eV

  ML energy  without entropy=     -320.88713174  ML energy(sigma->0) =     -320.88713174

      MLFF:  cpu time      0.0104: real time      0.0144
     LOOP+:  cpu time      0.0104: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.41003233 E(eV): -.32088713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1856  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30949   -14.20723   -13.87308     0.69619    -0.66553    -0.74469
  in kB     -28.49489   -28.29125   -27.62587     1.38634    -1.32528    -1.48293
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.495     -28.291     -27.626       1.386      -1.325      -1.483
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08132      0.23464      6.50937        -0.002889     -0.003793      0.001723
      0.69349     -3.89866      4.83578         0.030126      0.003636      0.002382
      1.88086     -3.18704      4.84182         0.031405      0.001029      0.012379
      1.68524     -2.03501      4.85688         0.006724      0.000355      0.001481
     -1.55486      3.44034      8.79858         0.009947     -0.000041      0.004457
      2.43968     -3.45330      5.75282         0.005428      0.001165      0.004809
     -1.10596      5.15677      4.83273        -0.004630     -0.004256     -0.000549
     -4.24538     -3.35658      7.81980         0.000138     -0.000434     -0.001500
     -3.38789     -0.84366      7.88539        -0.003650      0.000863      0.002763
     -1.80196      0.17408      9.77917         0.000599      0.002879     -0.000926
     -1.79787      1.37406      2.46489        -0.002378      0.001509     -0.000404
     -1.77126      1.14268      7.33028        -0.004633      0.001231     -0.001290
     -0.91293      1.81881      4.89508        -0.001518      0.001323     -0.000475
     -0.79062      3.50705      6.93906         0.004632     -0.000576      0.000653
     -0.77694     -1.31970      7.80098        -0.003538      0.001498     -0.000825
     -0.56077     -1.02516     11.86433        -0.003834      0.000116      0.000067
     -0.30372     -4.45633      4.76524         0.035718      0.013708     -0.006363
      0.65978     -3.50160      7.71156        -0.005109     -0.000124      0.001423
      0.80984      5.59083      6.64634        -0.004573      0.005605     -0.002811
      0.77322      1.13895      2.90997        -0.002809     -0.002841      0.000773
      0.89293     -1.82522      9.80983        -0.003972      0.002052     -0.000366
      0.86172      1.42178      6.88483        -0.004377     -0.005548      0.001082
      1.45236     -4.95563      9.80383        -0.005607     -0.002842     -0.000316
      1.89876     -1.20727      7.45733        -0.002688     -0.003192     -0.000717
      1.78103     -0.39420      4.86268         0.003681     -0.001280     -0.000069
     -2.12515      1.09218     12.19524         0.000051      0.003074     -0.001038
      2.04860     -1.31978     12.15355        -0.002955     -0.001744     -0.000362
     -1.77939      5.88586      7.25187        -0.004668     -0.004428      0.000048
      3.35807      1.16536      3.37280        -0.001623     -0.003560     -0.005586
      3.66033      0.89381      6.61550        -0.002637     -0.001027      0.003724
      4.49111      3.40584      6.94140        -0.004502     -0.000067     -0.002011
     -4.65276     -1.82094      8.16547        -0.004778     -0.002147     -0.000456
     -1.91755     -0.23241      8.19230        -0.005849      0.002664     -0.000648
     -1.90628     -0.28387     11.34654        -0.003775      0.004579     -0.002118
     -0.70064      5.03950      6.39473        -0.004404     -0.001379     -0.001717
     -0.59225      1.93132      6.48837        -0.004173     -0.001632     -0.000532
     -0.55772      1.96609      3.31460        -0.002761     -0.000141     -0.001165
      0.69753     -1.93015      8.20409        -0.007881      0.000044     -0.000307
      0.72669     -1.92561     11.41166        -0.006727      0.000305     -0.000824
      0.83293     -5.00891      8.30983        -0.005929     -0.001151     -0.002132
      2.02601      0.23952      3.39622        -0.003332     -0.004683     -0.002825
      4.88993      1.87837      6.46605        -0.006252     -0.000750      0.000571
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88722524 eV

  ML energy  without entropy=     -320.88722524  ML energy(sigma->0) =     -320.88722524

      MLFF:  cpu time      0.0109: real time      0.0128
     LOOP+:  cpu time      0.0109: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.41168226 E(eV): -.32088723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1857  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30954   -14.20680   -13.87288     0.69658    -0.66498    -0.74506
  in kB     -28.49499   -28.29041   -27.62547     1.38711    -1.32419    -1.48366
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.495     -28.290     -27.625       1.387      -1.324      -1.484
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08129      0.23460      6.50938        -0.002883     -0.003780      0.001720
      0.69409     -3.89859      4.83583         0.030054      0.003603      0.002354
      1.88148     -3.18702      4.84207         0.031316      0.001026      0.012333
      1.68578     -2.03498      4.85700         0.006701      0.000352      0.001473
     -1.55407      3.44034      8.79894         0.009922     -0.000039      0.004444
      2.44012     -3.45321      5.75321         0.005411      0.001164      0.004794
     -1.10603      5.15671      4.83272        -0.004618     -0.004232     -0.000548
     -4.24538     -3.35659      7.81977         0.000137     -0.000429     -0.001487
     -3.38794     -0.84364      7.88543        -0.003638      0.000866      0.002757
     -1.80195      0.17413      9.77916         0.000608      0.002862     -0.000918
     -1.79791      1.37408      2.46488        -0.002368      0.001507     -0.000408
     -1.77133      1.14270      7.33026        -0.004616      0.001234     -0.001274
     -0.91295      1.81883      4.89507        -0.001528      0.001318     -0.000471
     -0.79055      3.50704      6.93907         0.004615     -0.000569      0.000648
     -0.77699     -1.31968      7.80097        -0.003528      0.001495     -0.000831
     -0.56083     -1.02516     11.86433        -0.003823      0.000111      0.000077
     -0.30319     -4.45612      4.76515         0.035654      0.013614     -0.006379
      0.65971     -3.50160      7.71158        -0.005094     -0.000124      0.001410
      0.80977      5.59091      6.64630        -0.004564      0.005596     -0.002798
      0.77318      1.13891      2.90998        -0.002802     -0.002828      0.000780
      0.89287     -1.82519      9.80983        -0.003975      0.002039     -0.000365
      0.86166      1.42170      6.88485        -0.004365     -0.005525      0.001069
      1.45228     -4.95567      9.80382        -0.005601     -0.002829     -0.000315
      1.89872     -1.20732      7.45732        -0.002681     -0.003177     -0.000707
      1.78108     -0.39422      4.86268         0.003672     -0.001279     -0.000067
     -2.12515      1.09223     12.19523         0.000056      0.003065     -0.001032
      2.04856     -1.31980     12.15354        -0.002943     -0.001737     -0.000368
     -1.77946      5.88579      7.25187        -0.004663     -0.004414      0.000049
      3.35804      1.16531      3.37272        -0.001618     -0.003553     -0.005577
      3.66029      0.89379      6.61556        -0.002631     -0.001022      0.003722
      4.49104      3.40584      6.94137        -0.004486     -0.000066     -0.001996
     -4.65280     -1.82095      8.16547        -0.004763     -0.002131     -0.000453
     -1.91760     -0.23239      8.19230        -0.005826      0.002657     -0.000641
     -1.90632     -0.28383     11.34652        -0.003760      0.004562     -0.002101
     -0.70068      5.03949      6.39471        -0.004398     -0.001364     -0.001711
     -0.59228      1.93131      6.48836        -0.004166     -0.001619     -0.000531
     -0.55775      1.96609      3.31459        -0.002759     -0.000135     -0.001154
      0.69746     -1.93015      8.20409        -0.007864      0.000041     -0.000310
      0.72663     -1.92561     11.41165        -0.006709      0.000301     -0.000818
      0.83288     -5.00892      8.30981        -0.005914     -0.001145     -0.002132
      2.02598      0.23948      3.39619        -0.003326     -0.004668     -0.002811
      4.88988      1.87836      6.46605        -0.006238     -0.000746      0.000573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88731848 eV

  ML energy  without entropy=     -320.88731848  ML energy(sigma->0) =     -320.88731848

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.41333177 E(eV): -.32088732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1858  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30958   -14.20637   -13.87269     0.69695    -0.66444    -0.74543
  in kB     -28.49508   -28.28955   -27.62508     1.38785    -1.32311    -1.48439
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.495     -28.290     -27.625       1.388      -1.323      -1.484
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08127      0.23457      6.50940        -0.002878     -0.003768      0.001716
      0.69469     -3.89851      4.83588         0.029983      0.003570      0.002326
      1.88211     -3.18700      4.84232         0.031227      0.001023      0.012288
      1.68631     -2.03495      4.85712         0.006680      0.000347      0.001468
     -1.55327      3.44033      8.79930         0.009898     -0.000037      0.004431
      2.44055     -3.45312      5.75359         0.005394      0.001164      0.004779
     -1.10610      5.15664      4.83271        -0.004606     -0.004207     -0.000546
     -4.24538     -3.35660      7.81975         0.000137     -0.000424     -0.001474
     -3.38800     -0.84363      7.88547        -0.003626      0.000869      0.002751
     -1.80194      0.17417      9.77915         0.000617      0.002844     -0.000911
     -1.79794      1.37410      2.46487        -0.002358      0.001505     -0.000412
     -1.77140      1.14271      7.33024        -0.004599      0.001237     -0.001258
     -0.91297      1.81885      4.89506        -0.001537      0.001314     -0.000468
     -0.79048      3.50703      6.93908         0.004599     -0.000563      0.000642
     -0.77705     -1.31966      7.80096        -0.003518      0.001492     -0.000836
     -0.56089     -1.02516     11.86433        -0.003813      0.000106      0.000088
     -0.30266     -4.45591      4.76506         0.035589      0.013520     -0.006395
      0.65963     -3.50160      7.71160        -0.005078     -0.000124      0.001398
      0.80970      5.59100      6.64626        -0.004556      0.005586     -0.002784
      0.77314      1.13887      2.90999        -0.002795     -0.002815      0.000787
      0.89281     -1.82516      9.80982        -0.003978      0.002026     -0.000364
      0.86159      1.42162      6.88486        -0.004352     -0.005503      0.001057
      1.45220     -4.95572      9.80382        -0.005595     -0.002817     -0.000314
      1.89868     -1.20737      7.45731        -0.002674     -0.003163     -0.000696
      1.78114     -0.39424      4.86268         0.003663     -0.001278     -0.000065
     -2.12515      1.09227     12.19521         0.000061      0.003056     -0.001025
      2.04852     -1.31983     12.15354        -0.002931     -0.001731     -0.000374
     -1.77953      5.88573      7.25187        -0.004658     -0.004400      0.000049
      3.35802      1.16525      3.37264        -0.001613     -0.003545     -0.005568
      3.66026      0.89378      6.61561        -0.002626     -0.001017      0.003719
      4.49097      3.40584      6.94134        -0.004472     -0.000064     -0.001983
     -4.65284     -1.82097      8.16546        -0.004748     -0.002115     -0.000451
     -1.91765     -0.23237      8.19229        -0.005803      0.002650     -0.000634
     -1.90635     -0.28379     11.34650        -0.003745      0.004545     -0.002084
     -0.70072      5.03948      6.39470        -0.004392     -0.001349     -0.001706
     -0.59232      1.93130      6.48836        -0.004160     -0.001606     -0.000529
     -0.55777      1.96609      3.31458        -0.002758     -0.000130     -0.001143
      0.69740     -1.93015      8.20409        -0.007846      0.000038     -0.000313
      0.72657     -1.92560     11.41164        -0.006691      0.000298     -0.000811
      0.83283     -5.00893      8.30979        -0.005900     -0.001140     -0.002132
      2.02595      0.23944      3.39617        -0.003320     -0.004654     -0.002798
      4.88982      1.87835      6.46606        -0.006224     -0.000742      0.000576
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88741145 eV

  ML energy  without entropy=     -320.88741145  ML energy(sigma->0) =     -320.88741145

      MLFF:  cpu time      0.0104: real time      0.0163
     LOOP+:  cpu time      0.0104: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.41498087 E(eV): -.32088741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1859  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30964   -14.20595   -13.87250     0.69733    -0.66389    -0.74580
  in kB     -28.49519   -28.28871   -27.62472     1.38861    -1.32202    -1.48513
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.495     -28.289     -27.625       1.389      -1.322      -1.485
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08124      0.23454      6.50941        -0.002873     -0.003756      0.001713
      0.69529     -3.89844      4.83593         0.029911      0.003538      0.002298
      1.88274     -3.18698      4.84257         0.031138      0.001020      0.012244
      1.68685     -2.03492      4.85724         0.006657      0.000345      0.001461
     -1.55248      3.44033      8.79965         0.009873     -0.000036      0.004418
      2.44098     -3.45302      5.75398         0.005377      0.001163      0.004763
     -1.10616      5.15658      4.83270        -0.004594     -0.004183     -0.000545
     -4.24538     -3.35660      7.81973         0.000136     -0.000419     -0.001461
     -3.38805     -0.84362      7.88551        -0.003615      0.000871      0.002745
     -1.80193      0.17421      9.77913         0.000626      0.002827     -0.000904
     -1.79798      1.37412      2.46487        -0.002348      0.001502     -0.000416
     -1.77147      1.14273      7.33022        -0.004582      0.001240     -0.001243
     -0.91299      1.81887      4.89506        -0.001547      0.001310     -0.000464
     -0.79041      3.50702      6.93909         0.004582     -0.000556      0.000637
     -0.77710     -1.31964      7.80095        -0.003509      0.001488     -0.000842
     -0.56095     -1.02516     11.86433        -0.003802      0.000102      0.000098
     -0.30212     -4.45570      4.76497         0.035524      0.013426     -0.006411
      0.65955     -3.50160      7.71162        -0.005062     -0.000124      0.001385
      0.80963      5.59108      6.64622        -0.004547      0.005576     -0.002771
      0.77309      1.13882      2.91001        -0.002788     -0.002802      0.000795
      0.89275     -1.82513      9.80982        -0.003982      0.002012     -0.000362
      0.86153      1.42153      6.88488        -0.004340     -0.005480      0.001044
      1.45211     -4.95576      9.80381        -0.005588     -0.002804     -0.000313
      1.89864     -1.20742      7.45730        -0.002667     -0.003148     -0.000686
      1.78119     -0.39425      4.86268         0.003655     -0.001276     -0.000063
     -2.12515      1.09232     12.19520         0.000065      0.003047     -0.001019
      2.04847     -1.31986     12.15353        -0.002918     -0.001724     -0.000380
     -1.77960      5.88566      7.25187        -0.004652     -0.004386      0.000049
      3.35799      1.16520      3.37255        -0.001608     -0.003537     -0.005559
      3.66022      0.89376      6.61567        -0.002620     -0.001012      0.003716
      4.49090      3.40584      6.94131        -0.004455     -0.000064     -0.001968
     -4.65288     -1.82099      8.16546        -0.004734     -0.002099     -0.000448
     -1.91770     -0.23235      8.19228        -0.005780      0.002643     -0.000627
     -1.90638     -0.28375     11.34649        -0.003730      0.004528     -0.002067
     -0.70076      5.03947      6.39468        -0.004386     -0.001335     -0.001700
     -0.59236      1.93128      6.48836        -0.004153     -0.001593     -0.000527
     -0.55779      1.96609      3.31457        -0.002756     -0.000124     -0.001133
      0.69733     -1.93015      8.20409        -0.007829      0.000036     -0.000316
      0.72651     -1.92560     11.41164        -0.006673      0.000295     -0.000805
      0.83278     -5.00894      8.30977        -0.005885     -0.001134     -0.002131
      2.02592      0.23940      3.39614        -0.003313     -0.004639     -0.002785
      4.88977      1.87835      6.46606        -0.006210     -0.000738      0.000578
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88750416 eV

  ML energy  without entropy=     -320.88750416  ML energy(sigma->0) =     -320.88750416

      MLFF:  cpu time      0.0102: real time      0.0151
     LOOP+:  cpu time      0.0102: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.41662956 E(eV): -.32088750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1860  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30969   -14.20552   -13.87230     0.69771    -0.66336    -0.74618
  in kB     -28.49530   -28.28785   -27.62431     1.38937    -1.32096    -1.48588
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.495     -28.288     -27.624       1.389      -1.321      -1.486
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08122      0.23450      6.50943        -0.002868     -0.003743      0.001709
      0.69589     -3.89837      4.83598         0.029840      0.003506      0.002271
      1.88336     -3.18696      4.84281         0.031050      0.001016      0.012199
      1.68739     -2.03489      4.85735         0.006635      0.000346      0.001450
     -1.55169      3.44033      8.80001         0.009849     -0.000034      0.004405
      2.44142     -3.45293      5.75436         0.005360      0.001162      0.004749
     -1.10623      5.15651      4.83269        -0.004583     -0.004159     -0.000543
     -4.24538     -3.35661      7.81970         0.000136     -0.000415     -0.001448
     -3.38811     -0.84361      7.88555        -0.003603      0.000874      0.002740
     -1.80192      0.17426      9.77912         0.000634      0.002809     -0.000896
     -1.79801      1.37414      2.46486        -0.002338      0.001500     -0.000419
     -1.77154      1.14275      7.33020        -0.004565      0.001242     -0.001227
     -0.91301      1.81889      4.89505        -0.001557      0.001306     -0.000461
     -0.79034      3.50701      6.93910         0.004565     -0.000549      0.000631
     -0.77715     -1.31961      7.80093        -0.003499      0.001484     -0.000848
     -0.56100     -1.02516     11.86434        -0.003792      0.000097      0.000108
     -0.30159     -4.45550      4.76487         0.035459      0.013334     -0.006426
      0.65948     -3.50161      7.71164        -0.005046     -0.000123      0.001373
      0.80957      5.59116      6.64617        -0.004539      0.005566     -0.002757
      0.77305      1.13878      2.91002        -0.002781     -0.002789      0.000802
      0.89270     -1.82510      9.80981        -0.003985      0.001999     -0.000361
      0.86146      1.42145      6.88490        -0.004327     -0.005458      0.001032
      1.45203     -4.95580      9.80381        -0.005582     -0.002792     -0.000313
      1.89860     -1.20746      7.45729        -0.002660     -0.003133     -0.000675
      1.78125     -0.39427      4.86268         0.003646     -0.001275     -0.000061
     -2.12515      1.09236     12.19518         0.000070      0.003039     -0.001013
      2.04843     -1.31988     12.15353        -0.002906     -0.001717     -0.000386
     -1.77967      5.88560      7.25187        -0.004646     -0.004372      0.000050
      3.35797      1.16515      3.37247        -0.001603     -0.003529     -0.005550
      3.66018      0.89375      6.61572        -0.002616     -0.001009      0.003717
      4.49084      3.40584      6.94128        -0.004439     -0.000064     -0.001953
     -4.65293     -1.82101      8.16546        -0.004719     -0.002084     -0.000446
     -1.91775     -0.23232      8.19228        -0.005758      0.002636     -0.000620
     -1.90641     -0.28371     11.34647        -0.003715      0.004511     -0.002050
     -0.70079      5.03945      6.39467        -0.004380     -0.001320     -0.001694
     -0.59239      1.93127      6.48835        -0.004146     -0.001580     -0.000525
     -0.55782      1.96608      3.31456        -0.002754     -0.000119     -0.001122
      0.69726     -1.93015      8.20408        -0.007812      0.000033     -0.000318
      0.72646     -1.92560     11.41163        -0.006655      0.000292     -0.000799
      0.83273     -5.00895      8.30975        -0.005871     -0.001129     -0.002131
      2.02589      0.23936      3.39612        -0.003307     -0.004625     -0.002771
      4.88972      1.87834      6.46607        -0.006196     -0.000734      0.000580
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88759660 eV

  ML energy  without entropy=     -320.88759660  ML energy(sigma->0) =     -320.88759660

      MLFF:  cpu time      0.0131: real time      0.0143
     LOOP+:  cpu time      0.0131: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.41827784 E(eV): -.32088760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1861  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30975   -14.20510   -13.87213     0.69808    -0.66281    -0.74655
  in kB     -28.49542   -28.28702   -27.62396     1.39011    -1.31987    -1.48662
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.495     -28.287     -27.624       1.390      -1.320      -1.487
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08119      0.23447      6.50944        -0.002862     -0.003731      0.001705
      0.69649     -3.89829      4.83602         0.029769      0.003475      0.002243
      1.88399     -3.18694      4.84306         0.030961      0.001012      0.012154
      1.68793     -2.03486      4.85747         0.006612      0.000344      0.001443
     -1.55090      3.44032      8.80036         0.009824     -0.000033      0.004391
      2.44185     -3.45284      5.75474         0.005343      0.001161      0.004734
     -1.10630      5.15645      4.83269        -0.004571     -0.004135     -0.000542
     -4.24537     -3.35662      7.81968         0.000135     -0.000410     -0.001435
     -3.38816     -0.84359      7.88559        -0.003591      0.000877      0.002734
     -1.80192      0.17430      9.77910         0.000643      0.002792     -0.000889
     -1.79805      1.37417      2.46486        -0.002328      0.001497     -0.000423
     -1.77161      1.14277      7.33018        -0.004547      0.001245     -0.001212
     -0.91304      1.81891      4.89504        -0.001566      0.001301     -0.000457
     -0.79027      3.50701      6.93911         0.004548     -0.000542      0.000626
     -0.77720     -1.31959      7.80092        -0.003489      0.001481     -0.000854
     -0.56106     -1.02515     11.86434        -0.003781      0.000092      0.000118
     -0.30106     -4.45529      4.76478         0.035393      0.013242     -0.006442
      0.65940     -3.50161      7.71167        -0.005030     -0.000123      0.001361
      0.80950      5.59125      6.64613        -0.004531      0.005556     -0.002744
      0.77301      1.13874      2.91003        -0.002774     -0.002776      0.000809
      0.89264     -1.82507      9.80981        -0.003988      0.001986     -0.000360
      0.86140      1.42137      6.88491        -0.004315     -0.005436      0.001019
      1.45195     -4.95584      9.80380        -0.005576     -0.002779     -0.000312
      1.89856     -1.20751      7.45728        -0.002653     -0.003118     -0.000665
      1.78130     -0.39429      4.86267         0.003637     -0.001274     -0.000058
     -2.12515      1.09241     12.19516         0.000074      0.003030     -0.001006
      2.04838     -1.31991     12.15352        -0.002894     -0.001710     -0.000392
     -1.77974      5.88553      7.25187        -0.004641     -0.004358      0.000050
      3.35795      1.16509      3.37239        -0.001598     -0.003521     -0.005541
      3.66014      0.89373      6.61578        -0.002610     -0.001004      0.003714
      4.49077      3.40584      6.94125        -0.004422     -0.000064     -0.001939
     -4.65297     -1.82103      8.16545        -0.004705     -0.002068     -0.000443
     -1.91780     -0.23230      8.19227        -0.005735      0.002628     -0.000613
     -1.90645     -0.28367     11.34645        -0.003700      0.004494     -0.002033
     -0.70083      5.03944      6.39465        -0.004374     -0.001306     -0.001689
     -0.59243      1.93125      6.48835        -0.004139     -0.001567     -0.000523
     -0.55784      1.96608      3.31455        -0.002753     -0.000113     -0.001111
      0.69720     -1.93015      8.20408        -0.007794      0.000030     -0.000321
      0.72640     -1.92560     11.41162        -0.006637      0.000288     -0.000792
      0.83268     -5.00896      8.30974        -0.005856     -0.001123     -0.002131
      2.02586      0.23932      3.39610        -0.003300     -0.004610     -0.002758
      4.88966      1.87834      6.46607        -0.006182     -0.000730      0.000582
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88768878 eV

  ML energy  without entropy=     -320.88768878  ML energy(sigma->0) =     -320.88768878

      MLFF:  cpu time      0.0135: real time      0.0178
     LOOP+:  cpu time      0.0135: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.41992570 E(eV): -.32088769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1862  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30981   -14.20468   -13.87196     0.69845    -0.66226    -0.74692
  in kB     -28.49554   -28.28619   -27.62363     1.39084    -1.31878    -1.48736
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.495     -28.286     -27.624       1.391      -1.319      -1.487
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08117      0.23444      6.50946        -0.002857     -0.003719      0.001702
      0.69709     -3.89822      4.83607         0.029698      0.003443      0.002216
      1.88461     -3.18692      4.84331         0.030873      0.001009      0.012109
      1.68846     -2.03484      4.85759         0.006589      0.000342      0.001437
     -1.55010      3.44032      8.80072         0.009800     -0.000031      0.004379
      2.44228     -3.45275      5.75513         0.005326      0.001161      0.004719
     -1.10637      5.15639      4.83268        -0.004559     -0.004111     -0.000541
     -4.24537     -3.35662      7.81966         0.000135     -0.000405     -0.001423
     -3.38822     -0.84358      7.88563        -0.003580      0.000879      0.002728
     -1.80191      0.17434      9.77909         0.000652      0.002775     -0.000882
     -1.79809      1.37419      2.46485        -0.002318      0.001495     -0.000427
     -1.77168      1.14279      7.33016        -0.004530      0.001248     -0.001196
     -0.91306      1.81893      4.89503        -0.001576      0.001297     -0.000454
     -0.79020      3.50700      6.93912         0.004532     -0.000536      0.000620
     -0.77726     -1.31957      7.80091        -0.003480      0.001477     -0.000859
     -0.56112     -1.02515     11.86434        -0.003771      0.000087      0.000129
     -0.30052     -4.45508      4.76468         0.035327      0.013151     -0.006458
      0.65932     -3.50161      7.71169        -0.005014     -0.000123      0.001348
      0.80943      5.59133      6.64609        -0.004522      0.005546     -0.002731
      0.77297      1.13870      2.91004        -0.002768     -0.002763      0.000817
      0.89258     -1.82503      9.80980        -0.003991      0.001973     -0.000358
      0.86133      1.42128      6.88493        -0.004302     -0.005413      0.001007
      1.45186     -4.95589      9.80380        -0.005569     -0.002767     -0.000311
      1.89852     -1.20756      7.45726        -0.002646     -0.003103     -0.000654
      1.78136     -0.39431      4.86267         0.003629     -0.001273     -0.000056
     -2.12515      1.09246     12.19515         0.000078      0.003021     -0.001000
      2.04834     -1.31993     12.15351        -0.002881     -0.001704     -0.000398
     -1.77981      5.88546      7.25187        -0.004635     -0.004345      0.000051
      3.35792      1.16504      3.37230        -0.001593     -0.003513     -0.005531
      3.66010      0.89371      6.61583        -0.002604     -0.000999      0.003711
      4.49070      3.40583      6.94122        -0.004406     -0.000065     -0.001924
     -4.65301     -1.82105      8.16545        -0.004690     -0.002053     -0.000441
     -1.91785     -0.23228      8.19227        -0.005713      0.002621     -0.000606
     -1.90648     -0.28363     11.34643        -0.003685      0.004476     -0.002017
     -0.70087      5.03943      6.39464        -0.004368     -0.001291     -0.001683
     -0.59246      1.93124      6.48834        -0.004133     -0.001554     -0.000521
     -0.55786      1.96608      3.31454        -0.002751     -0.000108     -0.001101
      0.69713     -1.93015      8.20408        -0.007777      0.000028     -0.000324
      0.72634     -1.92559     11.41161        -0.006620      0.000285     -0.000786
      0.83262     -5.00897      8.30972        -0.005841     -0.001118     -0.002131
      2.02584      0.23928      3.39607        -0.003293     -0.004595     -0.002745
      4.88961      1.87833      6.46608        -0.006168     -0.000726      0.000584
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88778069 eV

  ML energy  without entropy=     -320.88778069  ML energy(sigma->0) =     -320.88778069

      MLFF:  cpu time      0.0112: real time      0.0132
     LOOP+:  cpu time      0.0112: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.42157315 E(eV): -.32088778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1863  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30987   -14.20427   -13.87180     0.69882    -0.66172    -0.74729
  in kB     -28.49566   -28.28537   -27.62331     1.39157    -1.31769    -1.48810
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.495     -28.285     -27.623       1.392      -1.318      -1.488
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08114      0.23440      6.50947        -0.002852     -0.003706      0.001698
      0.69769     -3.89815      4.83612         0.029626      0.003412      0.002189
      1.88524     -3.18690      4.84355         0.030785      0.001006      0.012064
      1.68900     -2.03481      4.85771         0.006566      0.000339      0.001430
     -1.54931      3.44032      8.80107         0.009775     -0.000030      0.004366
      2.44272     -3.45265      5.75551         0.005309      0.001160      0.004704
     -1.10644      5.15632      4.83267        -0.004548     -0.004088     -0.000539
     -4.24537     -3.35663      7.81964         0.000134     -0.000400     -0.001410
     -3.38827     -0.84357      7.88567        -0.003568      0.000882      0.002722
     -1.80190      0.17439      9.77908         0.000660      0.002757     -0.000874
     -1.79812      1.37421      2.46484        -0.002308      0.001492     -0.000431
     -1.77175      1.14281      7.33014        -0.004513      0.001250     -0.001181
     -0.91308      1.81895      4.89503        -0.001585      0.001293     -0.000451
     -0.79013      3.50699      6.93912         0.004515     -0.000529      0.000615
     -0.77731     -1.31955      7.80090        -0.003470      0.001474     -0.000865
     -0.56117     -1.02515     11.86434        -0.003760      0.000083      0.000139
     -0.29999     -4.45488      4.76459         0.035262      0.013060     -0.006473
      0.65925     -3.50161      7.71171        -0.004998     -0.000122      0.001336
      0.80936      5.59142      6.64605        -0.004513      0.005536     -0.002717
      0.77293      1.13865      2.91005        -0.002761     -0.002751      0.000824
      0.89252     -1.82500      9.80980        -0.003994      0.001960     -0.000357
      0.86126      1.42120      6.88495        -0.004290     -0.005391      0.000994
      1.45178     -4.95593      9.80379        -0.005563     -0.002754     -0.000310
      1.89848     -1.20761      7.45725        -0.002639     -0.003088     -0.000643
      1.78141     -0.39433      4.86267         0.003620     -0.001272     -0.000054
     -2.12515      1.09250     12.19513         0.000083      0.003012     -0.000994
      2.04829     -1.31996     12.15351        -0.002869     -0.001697     -0.000404
     -1.77988      5.88540      7.25187        -0.004629     -0.004331      0.000051
      3.35790      1.16499      3.37222        -0.001588     -0.003505     -0.005522
      3.66006      0.89370      6.61589        -0.002598     -0.000994      0.003708
      4.49064      3.40583      6.94119        -0.004389     -0.000065     -0.001909
     -4.65305     -1.82106      8.16544        -0.004676     -0.002037     -0.000438
     -1.91790     -0.23226      8.19226        -0.005690      0.002614     -0.000599
     -1.90651     -0.28360     11.34641        -0.003670      0.004459     -0.002000
     -0.70091      5.03942      6.39463        -0.004362     -0.001277     -0.001677
     -0.59250      1.93123      6.48834        -0.004126     -0.001542     -0.000519
     -0.55789      1.96608      3.31453        -0.002749     -0.000103     -0.001090
      0.69706     -1.93015      8.20408        -0.007759      0.000025     -0.000326
      0.72629     -1.92559     11.41161        -0.006602      0.000282     -0.000779
      0.83257     -5.00898      8.30970        -0.005827     -0.001112     -0.002131
      2.02581      0.23924      3.39605        -0.003287     -0.004581     -0.002732
      4.88956      1.87832      6.46608        -0.006154     -0.000722      0.000587
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88787234 eV

  ML energy  without entropy=     -320.88787234  ML energy(sigma->0) =     -320.88787234

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.42322020 E(eV): -.32088787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1864  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30994   -14.20386   -13.87165     0.69918    -0.66117    -0.74766
  in kB     -28.49579   -28.28455   -27.62301     1.39229    -1.31660    -1.48884
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.495     -28.285     -27.623       1.392      -1.317      -1.489
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08111      0.23437      6.50949        -0.002846     -0.003694      0.001695
      0.69829     -3.89808      4.83617         0.029555      0.003381      0.002161
      1.88586     -3.18688      4.84380         0.030697      0.001003      0.012019
      1.68953     -2.03478      4.85783         0.006543      0.000336      0.001424
     -1.54852      3.44031      8.80143         0.009750     -0.000028      0.004353
      2.44315     -3.45256      5.75589         0.005292      0.001159      0.004689
     -1.10651      5.15626      4.83266        -0.004536     -0.004064     -0.000538
     -4.24537     -3.35664      7.81961         0.000134     -0.000396     -0.001397
     -3.38833     -0.84356      7.88572        -0.003556      0.000884      0.002716
     -1.80189      0.17443      9.77906         0.000669      0.002740     -0.000867
     -1.79816      1.37424      2.46484        -0.002298      0.001490     -0.000435
     -1.77182      1.14282      7.33012        -0.004496      0.001253     -0.001166
     -0.91310      1.81897      4.89502        -0.001595      0.001289     -0.000447
     -0.79006      3.50698      6.93913         0.004498     -0.000523      0.000609
     -0.77736     -1.31952      7.80088        -0.003461      0.001470     -0.000871
     -0.56123     -1.02515     11.86434        -0.003750      0.000078      0.000149
     -0.29945     -4.45468      4.76449         0.035196      0.012971     -0.006488
      0.65917     -3.50161      7.71173        -0.004982     -0.000122      0.001324
      0.80929      5.59150      6.64601        -0.004505      0.005525     -0.002704
      0.77288      1.13861      2.91006        -0.002754     -0.002738      0.000831
      0.89246     -1.82497      9.80979        -0.003997      0.001946     -0.000355
      0.86120      1.42112      6.88496        -0.004277     -0.005369      0.000982
      1.45170     -4.95597      9.80379        -0.005556     -0.002742     -0.000309
      1.89844     -1.20766      7.45724        -0.002632     -0.003073     -0.000633
      1.78147     -0.39435      4.86267         0.003612     -0.001271     -0.000052
     -2.12515      1.09255     12.19512         0.000087      0.003003     -0.000987
      2.04825     -1.31999     12.15350        -0.002857     -0.001690     -0.000410
     -1.77995      5.88533      7.25187        -0.004623     -0.004317      0.000052
      3.35787      1.16493      3.37213        -0.001583     -0.003496     -0.005512
      3.66002      0.89368      6.61594        -0.002591     -0.000989      0.003704
      4.49057      3.40583      6.94116        -0.004373     -0.000065     -0.001895
     -4.65309     -1.82108      8.16544        -0.004661     -0.002022     -0.000436
     -1.91795     -0.23223      8.19226        -0.005668      0.002606     -0.000592
     -1.90654     -0.28356     11.34640        -0.003655      0.004442     -0.001984
     -0.70094      5.03941      6.39461        -0.004355     -0.001262     -0.001672
     -0.59253      1.93121      6.48833        -0.004119     -0.001529     -0.000518
     -0.55791      1.96608      3.31452        -0.002747     -0.000098     -0.001079
      0.69699     -1.93015      8.20407        -0.007742      0.000022     -0.000329
      0.72623     -1.92559     11.41160        -0.006584      0.000279     -0.000773
      0.83252     -5.00899      8.30968        -0.005812     -0.001107     -0.002130
      2.02578      0.23920      3.39602        -0.003280     -0.004566     -0.002718
      4.88950      1.87832      6.46609        -0.006140     -0.000718      0.000589
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88796372 eV

  ML energy  without entropy=     -320.88796372  ML energy(sigma->0) =     -320.88796372

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.42486682 E(eV): -.32088796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1865  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31000   -14.20345   -13.87150     0.69953    -0.66062    -0.74803
  in kB     -28.49592   -28.28373   -27.62272     1.39300    -1.31551    -1.48958
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.496     -28.284     -27.623       1.393      -1.316      -1.490
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08109      0.23434      6.50950        -0.002841     -0.003682      0.001691
      0.69889     -3.89801      4.83621         0.029483      0.003351      0.002134
      1.88649     -3.18686      4.84405         0.030609      0.001001      0.011974
      1.69007     -2.03475      4.85794         0.006521      0.000333      0.001418
     -1.54772      3.44031      8.80178         0.009726     -0.000027      0.004340
      2.44358     -3.45247      5.75628         0.005275      0.001158      0.004674
     -1.10658      5.15620      4.83265        -0.004524     -0.004040     -0.000536
     -4.24536     -3.35664      7.81959         0.000133     -0.000391     -0.001384
     -3.38838     -0.84354      7.88576        -0.003545      0.000887      0.002710
     -1.80188      0.17447      9.77905         0.000677      0.002723     -0.000860
     -1.79819      1.37426      2.46483        -0.002288      0.001487     -0.000438
     -1.77188      1.14284      7.33010        -0.004479      0.001255     -0.001151
     -0.91313      1.81899      4.89501        -0.001604      0.001284     -0.000444
     -0.78999      3.50697      6.93914         0.004481     -0.000516      0.000604
     -0.77742     -1.31950      7.80087        -0.003451      0.001466     -0.000876
     -0.56129     -1.02515     11.86434        -0.003739      0.000073      0.000159
     -0.29892     -4.45447      4.76439         0.035130      0.012882     -0.006504
      0.65910     -3.50162      7.71175        -0.004966     -0.000121      0.001312
      0.80922      5.59158      6.64596        -0.004496      0.005515     -0.002691
      0.77284      1.13857      2.91008        -0.002747     -0.002725      0.000839
      0.89240     -1.82494      9.80978        -0.004000      0.001933     -0.000354
      0.86113      1.42104      6.88498        -0.004265     -0.005347      0.000969
      1.45161     -4.95601      9.80378        -0.005549     -0.002729     -0.000309
      1.89840     -1.20770      7.45723        -0.002625     -0.003058     -0.000622
      1.78152     -0.39437      4.86267         0.003604     -0.001271     -0.000050
     -2.12515      1.09259     12.19510         0.000091      0.002995     -0.000981
      2.04821     -1.32001     12.15350        -0.002845     -0.001684     -0.000415
     -1.78002      5.88527      7.25187        -0.004617     -0.004303      0.000052
      3.35785      1.16488      3.37205        -0.001578     -0.003488     -0.005503
      3.65998      0.89367      6.61600        -0.002585     -0.000984      0.003701
      4.49050      3.40583      6.94113        -0.004357     -0.000065     -0.001880
     -4.65313     -1.82110      8.16544        -0.004647     -0.002007     -0.000434
     -1.91800     -0.23221      8.19225        -0.005646      0.002599     -0.000585
     -1.90657     -0.28352     11.34638        -0.003641      0.004425     -0.001967
     -0.70098      5.03939      6.39460        -0.004349     -0.001248     -0.001666
     -0.59257      1.93120      6.48833        -0.004113     -0.001516     -0.000516
     -0.55793      1.96608      3.31451        -0.002746     -0.000093     -0.001069
      0.69693     -1.93015      8.20407        -0.007724      0.000020     -0.000332
      0.72617     -1.92559     11.41159        -0.006567      0.000275     -0.000767
      0.83247     -5.00900      8.30966        -0.005798     -0.001101     -0.002130
      2.02575      0.23916      3.39600        -0.003273     -0.004552     -0.002705
      4.88945      1.87831      6.46609        -0.006126     -0.000714      0.000591
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88805485 eV

  ML energy  without entropy=     -320.88805485  ML energy(sigma->0) =     -320.88805485

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.42651304 E(eV): -.32088805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1866  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31007   -14.20304   -13.87136     0.69989    -0.66007    -0.74840
  in kB     -28.49605   -28.28291   -27.62243     1.39371    -1.31442    -1.49032
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.496     -28.283     -27.622       1.394      -1.314      -1.490
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08106      0.23430      6.50952        -0.002835     -0.003669      0.001688
      0.69949     -3.89794      4.83626         0.029411      0.003320      0.002107
      1.88711     -3.18684      4.84429         0.030521      0.000998      0.011930
      1.69060     -2.03472      4.85806         0.006498      0.000330      0.001412
     -1.54693      3.44031      8.80214         0.009701     -0.000025      0.004328
      2.44401     -3.45237      5.75666         0.005258      0.001158      0.004659
     -1.10665      5.15613      4.83264        -0.004513     -0.004016     -0.000535
     -4.24536     -3.35665      7.81957         0.000133     -0.000386     -0.001372
     -3.38844     -0.84353      7.88580        -0.003533      0.000889      0.002705
     -1.80187      0.17451      9.77904         0.000685      0.002705     -0.000853
     -1.79823      1.37428      2.46483        -0.002278      0.001484     -0.000442
     -1.77195      1.14286      7.33009        -0.004462      0.001258     -0.001135
     -0.91315      1.81901      4.89501        -0.001614      0.001280     -0.000440
     -0.78992      3.50696      6.93915         0.004465     -0.000510      0.000598
     -0.77747     -1.31948      7.80086        -0.003441      0.001463     -0.000882
     -0.56135     -1.02515     11.86434        -0.003729      0.000069      0.000169
     -0.29838     -4.45427      4.76430         0.035064      0.012794     -0.006519
      0.65902     -3.50162      7.71177        -0.004950     -0.000121      0.001299
      0.80915      5.59167      6.64592        -0.004487      0.005504     -0.002678
      0.77280      1.13853      2.91009        -0.002740     -0.002713      0.000846
      0.89234     -1.82491      9.80978        -0.004003      0.001920     -0.000352
      0.86107      1.42095      6.88499        -0.004252     -0.005324      0.000956
      1.45153     -4.95606      9.80378        -0.005543     -0.002717     -0.000308
      1.89836     -1.20775      7.45722        -0.002619     -0.003044     -0.000612
      1.78158     -0.39439      4.86267         0.003595     -0.001270     -0.000047
     -2.12515      1.09264     12.19509         0.000095      0.002986     -0.000975
      2.04816     -1.32004     12.15349        -0.002833     -0.001677     -0.000421
     -1.78009      5.88520      7.25187        -0.004611     -0.004289      0.000052
      3.35782      1.16483      3.37197        -0.001573     -0.003480     -0.005493
      3.65994      0.89365      6.61606        -0.002579     -0.000980      0.003697
      4.49043      3.40583      6.94110        -0.004340     -0.000064     -0.001866
     -4.65317     -1.82112      8.16543        -0.004632     -0.001991     -0.000431
     -1.91805     -0.23219      8.19225        -0.005624      0.002592     -0.000578
     -1.90661     -0.28348     11.34636        -0.003626      0.004408     -0.001951
     -0.70102      5.03938      6.39458        -0.004343     -0.001234     -0.001661
     -0.59260      1.93119      6.48832        -0.004106     -0.001504     -0.000514
     -0.55796      1.96608      3.31450        -0.002744     -0.000087     -0.001058
      0.69686     -1.93015      8.20407        -0.007707      0.000017     -0.000334
      0.72611     -1.92558     11.41159        -0.006549      0.000271     -0.000760
      0.83242     -5.00901      8.30964        -0.005783     -0.001096     -0.002129
      2.02572      0.23912      3.39598        -0.003266     -0.004537     -0.002692
      4.88940      1.87830      6.46610        -0.006111     -0.000710      0.000592
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88814571 eV

  ML energy  without entropy=     -320.88814571  ML energy(sigma->0) =     -320.88814571

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.42815885 E(eV): -.32088815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1867  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31013   -14.20263   -13.87122     0.70024    -0.65953    -0.74878
  in kB     -28.49618   -28.28210   -27.62217     1.39441    -1.31333    -1.49106
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.496     -28.282     -27.622       1.394      -1.313      -1.491
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08104      0.23427      6.50953        -0.002829     -0.003657      0.001684
      0.70009     -3.89787      4.83630         0.029340      0.003290      0.002080
      1.88774     -3.18682      4.84454         0.030433      0.000994      0.011886
      1.69114     -2.03470      4.85818         0.006476      0.000327      0.001405
     -1.54614      3.44030      8.80249         0.009677     -0.000024      0.004315
      2.44444     -3.45228      5.75704         0.005241      0.001157      0.004644
     -1.10672      5.15607      4.83264        -0.004501     -0.003993     -0.000534
     -4.24536     -3.35665      7.81955         0.000132     -0.000382     -0.001359
     -3.38849     -0.84352      7.88584        -0.003521      0.000892      0.002699
     -1.80186      0.17456      9.77902         0.000694      0.002688     -0.000846
     -1.79826      1.37430      2.46482        -0.002268      0.001482     -0.000446
     -1.77202      1.14288      7.33007        -0.004445      0.001260     -0.001120
     -0.91318      1.81903      4.89500        -0.001624      0.001276     -0.000437
     -0.78986      3.50696      6.93916         0.004448     -0.000503      0.000593
     -0.77752     -1.31946      7.80085        -0.003432      0.001459     -0.000887
     -0.56140     -1.02514     11.86434        -0.003718      0.000064      0.000179
     -0.29785     -4.45407      4.76420         0.034998      0.012707     -0.006534
      0.65894     -3.50162      7.71179        -0.004934     -0.000120      0.001287
      0.80909      5.59175      6.64588        -0.004479      0.005494     -0.002665
      0.77276      1.13849      2.91010        -0.002733     -0.002700      0.000854
      0.89228     -1.82488      9.80977        -0.004006      0.001907     -0.000351
      0.86100      1.42087      6.88501        -0.004239     -0.005302      0.000944
      1.45144     -4.95610      9.80378        -0.005536     -0.002704     -0.000307
      1.89832     -1.20780      7.45721        -0.002612     -0.003029     -0.000601
      1.78163     -0.39441      4.86267         0.003587     -0.001269     -0.000045
     -2.12514      1.09268     12.19507         0.000099      0.002977     -0.000969
      2.04812     -1.32006     12.15349        -0.002821     -0.001671     -0.000427
     -1.78016      5.88513      7.25187        -0.004605     -0.004275      0.000053
      3.35780      1.16477      3.37188        -0.001568     -0.003472     -0.005483
      3.65990      0.89364      6.61611        -0.002573     -0.000975      0.003693
      4.49037      3.40583      6.94107        -0.004324     -0.000064     -0.001852
     -4.65321     -1.82114      8.16543        -0.004618     -0.001976     -0.000429
     -1.91810     -0.23217      8.19224        -0.005602      0.002584     -0.000571
     -1.90664     -0.28344     11.34634        -0.003612      0.004391     -0.001935
     -0.70106      5.03937      6.39457        -0.004337     -0.001220     -0.001655
     -0.59264      1.93117      6.48832        -0.004099     -0.001491     -0.000513
     -0.55798      1.96608      3.31449        -0.002742     -0.000082     -0.001048
      0.69679     -1.93015      8.20406        -0.007690      0.000014     -0.000337
      0.72606     -1.92558     11.41158        -0.006531      0.000268     -0.000754
      0.83237     -5.00902      8.30963        -0.005769     -0.001090     -0.002129
      2.02569      0.23908      3.39595        -0.003259     -0.004523     -0.002678
      4.88934      1.87830      6.46610        -0.006097     -0.000706      0.000594
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88823631 eV

  ML energy  without entropy=     -320.88823631  ML energy(sigma->0) =     -320.88823631

      MLFF:  cpu time      0.0102: real time      0.0140
     LOOP+:  cpu time      0.0102: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.42980425 E(eV): -.32088824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1868  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31020   -14.20222   -13.87110     0.70059    -0.65898    -0.74915
  in kB     -28.49631   -28.28129   -27.62191     1.39510    -1.31224    -1.49180
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.496     -28.281     -27.622       1.395      -1.312      -1.492
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08101      0.23424      6.50955        -0.002823     -0.003645      0.001681
      0.70069     -3.89780      4.83635         0.029269      0.003260      0.002053
      1.88836     -3.18680      4.84478         0.030345      0.000991      0.011842
      1.69167     -2.03467      4.85829         0.006454      0.000325      0.001399
     -1.54534      3.44030      8.80285         0.009653     -0.000022      0.004302
      2.44487     -3.45218      5.75742         0.005224      0.001156      0.004630
     -1.10679      5.15601      4.83263        -0.004489     -0.003969     -0.000532
     -4.24536     -3.35666      7.81953         0.000131     -0.000377     -0.001346
     -3.38854     -0.84350      7.88588        -0.003510      0.000894      0.002693
     -1.80185      0.17460      9.77901         0.000702      0.002671     -0.000839
     -1.79830      1.37433      2.46481        -0.002258      0.001479     -0.000450
     -1.77209      1.14290      7.33005        -0.004428      0.001262     -0.001105
     -0.91320      1.81905      4.89499        -0.001633      0.001271     -0.000434
     -0.78979      3.50695      6.93917         0.004431     -0.000497      0.000588
     -0.77757     -1.31943      7.80083        -0.003422      0.001455     -0.000893
     -0.56146     -1.02514     11.86435        -0.003708      0.000060      0.000189
     -0.29731     -4.45387      4.76410         0.034931      0.012620     -0.006549
      0.65887     -3.50162      7.71181        -0.004918     -0.000120      0.001275
      0.80902      5.59184      6.64584        -0.004470      0.005483     -0.002652
      0.77272      1.13844      2.91011        -0.002726     -0.002688      0.000861
      0.89222     -1.82485      9.80977        -0.004009      0.001894     -0.000349
      0.86094      1.42079      6.88502        -0.004227     -0.005280      0.000931
      1.45136     -4.95614      9.80377        -0.005529     -0.002692     -0.000306
      1.89828     -1.20784      7.45720        -0.002605     -0.003014     -0.000591
      1.78169     -0.39443      4.86267         0.003579     -0.001269     -0.000043
     -2.12514      1.09273     12.19506         0.000103      0.002968     -0.000963
      2.04807     -1.32009     12.15348        -0.002809     -0.001664     -0.000433
     -1.78023      5.88507      7.25188        -0.004598     -0.004261      0.000053
      3.35778      1.16472      3.37180        -0.001563     -0.003463     -0.005473
      3.65986      0.89362      6.61617        -0.002568     -0.000970      0.003690
      4.49030      3.40583      6.94104        -0.004308     -0.000063     -0.001837
     -4.65325     -1.82115      8.16543        -0.004604     -0.001961     -0.000426
     -1.91815     -0.23214      8.19223        -0.005579      0.002577     -0.000565
     -1.90667     -0.28340     11.34633        -0.003597      0.004374     -0.001918
     -0.70109      5.03936      6.39455        -0.004331     -0.001206     -0.001650
     -0.59268      1.93116      6.48831        -0.004092     -0.001479     -0.000511
     -0.55801      1.96608      3.31448        -0.002740     -0.000077     -0.001037
      0.69673     -1.93015      8.20406        -0.007672      0.000011     -0.000339
      0.72600     -1.92558     11.41157        -0.006514      0.000264     -0.000748
      0.83232     -5.00903      8.30961        -0.005754     -0.001085     -0.002128
      2.02567      0.23904      3.39593        -0.003252     -0.004509     -0.002665
      4.88929      1.87829      6.46611        -0.006082     -0.000702      0.000596
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88832664 eV

  ML energy  without entropy=     -320.88832664  ML energy(sigma->0) =     -320.88832664

      MLFF:  cpu time      0.0099: real time      0.0151
     LOOP+:  cpu time      0.0099: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.43144924 E(eV): -.32088833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1869  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31027   -14.20181   -13.87097     0.70093    -0.65843    -0.74952
  in kB     -28.49645   -28.28047   -27.62167     1.39578    -1.31116    -1.49253
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.496     -28.280     -27.622       1.396      -1.311      -1.492
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08099      0.23420      6.50956        -0.002818     -0.003632      0.001677
      0.70129     -3.89773      4.83639         0.029198      0.003231      0.002027
      1.88899     -3.18678      4.84503         0.030258      0.000987      0.011798
      1.69220     -2.03464      4.85841         0.006431      0.000323      0.001393
     -1.54455      3.44030      8.80320         0.009629     -0.000021      0.004290
      2.44530     -3.45209      5.75781         0.005208      0.001155      0.004615
     -1.10686      5.15595      4.83262        -0.004478     -0.003946     -0.000531
     -4.24536     -3.35667      7.81951         0.000131     -0.000373     -0.001334
     -3.38860     -0.84349      7.88592        -0.003498      0.000897      0.002687
     -1.80184      0.17464      9.77900         0.000710      0.002654     -0.000832
     -1.79833      1.37435      2.46481        -0.002248      0.001476     -0.000453
     -1.77216      1.14292      7.33003        -0.004411      0.001265     -0.001091
     -0.91322      1.81907      4.89499        -0.001642      0.001267     -0.000431
     -0.78972      3.50694      6.93918         0.004414     -0.000490      0.000582
     -0.77763     -1.31941      7.80082        -0.003412      0.001451     -0.000898
     -0.56152     -1.02514     11.86435        -0.003698      0.000055      0.000199
     -0.29677     -4.45367      4.76400         0.034864      0.012534     -0.006564
      0.65879     -3.50162      7.71183        -0.004902     -0.000120      0.001263
      0.80895      5.59192      6.64580        -0.004461      0.005472     -0.002639
      0.77267      1.13840      2.91012        -0.002719     -0.002676      0.000868
      0.89216     -1.82482      9.80976        -0.004012      0.001881     -0.000348
      0.86087      1.42071      6.88504        -0.004214     -0.005258      0.000918
      1.45127     -4.95618      9.80377        -0.005522     -0.002679     -0.000306
      1.89824     -1.20789      7.45719        -0.002598     -0.002999     -0.000580
      1.78174     -0.39445      4.86267         0.003570     -0.001268     -0.000041
     -2.12514      1.09278     12.19504         0.000107      0.002959     -0.000957
      2.04803     -1.32012     12.15347        -0.002797     -0.001658     -0.000438
     -1.78030      5.88500      7.25188        -0.004592     -0.004247      0.000054
      3.35775      1.16467      3.37172        -0.001558     -0.003455     -0.005462
      3.65982      0.89361      6.61623        -0.002562     -0.000966      0.003686
      4.49023      3.40583      6.94101        -0.004292     -0.000063     -0.001823
     -4.65329     -1.82117      8.16542        -0.004589     -0.001946     -0.000424
     -1.91820     -0.23212      8.19223        -0.005557      0.002569     -0.000558
     -1.90670     -0.28336     11.34631        -0.003583      0.004356     -0.001902
     -0.70113      5.03935      6.39454        -0.004324     -0.001193     -0.001644
     -0.59271      1.93114      6.48831        -0.004085     -0.001466     -0.000510
     -0.55803      1.96608      3.31447        -0.002738     -0.000073     -0.001027
      0.69666     -1.93015      8.20406        -0.007655      0.000009     -0.000342
      0.72594     -1.92558     11.41157        -0.006496      0.000260     -0.000741
      0.83227     -5.00904      8.30959        -0.005740     -0.001079     -0.002128
      2.02564      0.23900      3.39590        -0.003246     -0.004495     -0.002651
      4.88924      1.87829      6.46611        -0.006068     -0.000698      0.000597
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88841672 eV

  ML energy  without entropy=     -320.88841672  ML energy(sigma->0) =     -320.88841672

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.43309383 E(eV): -.32088842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1870  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31034   -14.20140   -13.87086     0.70127    -0.65789    -0.74989
  in kB     -28.49659   -28.27966   -27.62143     1.39645    -1.31007    -1.49327
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.496     -28.280     -27.621       1.397      -1.310      -1.493
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08096      0.23417      6.50958        -0.002812     -0.003620      0.001674
      0.70189     -3.89766      4.83644         0.029126      0.003201      0.002000
      1.88961     -3.18676      4.84527         0.030170      0.000983      0.011754
      1.69274     -2.03461      4.85853         0.006409      0.000321      0.001386
     -1.54376      3.44030      8.80356         0.009604     -0.000019      0.004277
      2.44574     -3.45200      5.75819         0.005191      0.001153      0.004600
     -1.10693      5.15589      4.83261        -0.004466     -0.003923     -0.000529
     -4.24535     -3.35667      7.81948         0.000130     -0.000368     -0.001321
     -3.38865     -0.84348      7.88596        -0.003487      0.000899      0.002681
     -1.80183      0.17468      9.77898         0.000718      0.002636     -0.000825
     -1.79837      1.37437      2.46480        -0.002238      0.001473     -0.000457
     -1.77223      1.14294      7.33001        -0.004394      0.001267     -0.001076
     -0.91325      1.81909      4.89498        -0.001652      0.001263     -0.000427
     -0.78965      3.50693      6.93919         0.004397     -0.000484      0.000577
     -0.77768     -1.31939      7.80081        -0.003403      0.001448     -0.000904
     -0.56158     -1.02514     11.86435        -0.003687      0.000051      0.000209
     -0.29624     -4.45348      4.76390         0.034796      0.012448     -0.006579
      0.65871     -3.50163      7.71185        -0.004886     -0.000119      0.001251
      0.80888      5.59200      6.64576        -0.004452      0.005461     -0.002626
      0.77263      1.13836      2.91014        -0.002712     -0.002663      0.000876
      0.89210     -1.82479      9.80976        -0.004015      0.001868     -0.000346
      0.86081      1.42063      6.88505        -0.004202     -0.005236      0.000906
      1.45119     -4.95622      9.80376        -0.005515     -0.002667     -0.000305
      1.89820     -1.20794      7.45718        -0.002591     -0.002984     -0.000569
      1.78180     -0.39447      4.86267         0.003562     -0.001267     -0.000038
     -2.12514      1.09282     12.19503         0.000110      0.002950     -0.000951
      2.04799     -1.32014     12.15347        -0.002785     -0.001651     -0.000444
     -1.78037      5.88494      7.25188        -0.004586     -0.004233      0.000054
      3.35773      1.16461      3.37163        -0.001553     -0.003446     -0.005452
      3.65978      0.89359      6.61628        -0.002556     -0.000962      0.003682
      4.49017      3.40583      6.94099        -0.004276     -0.000062     -0.001809
     -4.65333     -1.82119      8.16542        -0.004575     -0.001931     -0.000422
     -1.91825     -0.23210      8.19222        -0.005535      0.002561     -0.000551
     -1.90673     -0.28332     11.34629        -0.003569      0.004339     -0.001886
     -0.70117      5.03934      6.39452        -0.004318     -0.001179     -0.001639
     -0.59275      1.93113      6.48831        -0.004079     -0.001454     -0.000508
     -0.55805      1.96607      3.31446        -0.002737     -0.000068     -0.001016
      0.69659     -1.93015      8.20406        -0.007637      0.000006     -0.000344
      0.72588     -1.92557     11.41156        -0.006479      0.000257     -0.000735
      0.83222     -5.00905      8.30957        -0.005725     -0.001073     -0.002127
      2.02561      0.23896      3.39588        -0.003239     -0.004481     -0.002637
      4.88918      1.87828      6.46612        -0.006054     -0.000694      0.000599
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88850654 eV

  ML energy  without entropy=     -320.88850654  ML energy(sigma->0) =     -320.88850654

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.43473801 E(eV): -.32088851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1871  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31041   -14.20100   -13.87075     0.70160    -0.65734    -0.75026
  in kB     -28.49673   -28.27885   -27.62121     1.39712    -1.30898    -1.49401
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.496     -28.279     -27.621       1.397      -1.309      -1.494
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08093      0.23413      6.50959        -0.002806     -0.003608      0.001670
      0.70249     -3.89759      4.83648         0.029055      0.003172      0.001974
      1.89023     -3.18674      4.84551         0.030083      0.000979      0.011710
      1.69327     -2.03459      4.85864         0.006387      0.000319      0.001380
     -1.54296      3.44029      8.80391         0.009580     -0.000018      0.004265
      2.44617     -3.45190      5.75857         0.005174      0.001152      0.004586
     -1.10700      5.15582      4.83260        -0.004455     -0.003899     -0.000528
     -4.24535     -3.35668      7.81946         0.000130     -0.000364     -0.001309
     -3.38871     -0.84346      7.88601        -0.003475      0.000901      0.002675
     -1.80182      0.17472      9.77897         0.000726      0.002619     -0.000818
     -1.79840      1.37439      2.46479        -0.002228      0.001470     -0.000461
     -1.77230      1.14296      7.33000        -0.004377      0.001269     -0.001061
     -0.91327      1.81911      4.89497        -0.001661      0.001258     -0.000424
     -0.78958      3.50692      6.93920         0.004381     -0.000478      0.000571
     -0.77773     -1.31937      7.80079        -0.003393      0.001444     -0.000909
     -0.56163     -1.02514     11.86435        -0.003677      0.000046      0.000218
     -0.29570     -4.45328      4.76380         0.034729      0.012364     -0.006593
      0.65864     -3.50163      7.71187        -0.004870     -0.000119      0.001239
      0.80881      5.59209      6.64572        -0.004444      0.005450     -0.002614
      0.77259      1.13832      2.91015        -0.002705     -0.002651      0.000883
      0.89203     -1.82476      9.80975        -0.004018      0.001855     -0.000345
      0.86074      1.42054      6.88507        -0.004189     -0.005214      0.000893
      1.45110     -4.95626      9.80376        -0.005508     -0.002654     -0.000304
      1.89816     -1.20798      7.45717        -0.002584     -0.002969     -0.000559
      1.78186     -0.39449      4.86267         0.003554     -0.001266     -0.000036
     -2.12514      1.09287     12.19501         0.000114      0.002940     -0.000945
      2.04794     -1.32017     12.15346        -0.002773     -0.001645     -0.000450
     -1.78044      5.88487      7.25188        -0.004579     -0.004219      0.000054
      3.35770      1.16456      3.37155        -0.001549     -0.003438     -0.005442
      3.65974      0.89358      6.61634        -0.002551     -0.000957      0.003677
      4.49010      3.40583      6.94096        -0.004260     -0.000062     -0.001794
     -4.65337     -1.82121      8.16541        -0.004561     -0.001916     -0.000419
     -1.91830     -0.23207      8.19222        -0.005514      0.002554     -0.000545
     -1.90676     -0.28329     11.34627        -0.003554      0.004322     -0.001870
     -0.70121      5.03933      6.39451        -0.004312     -0.001165     -0.001633
     -0.59278      1.93112      6.48830        -0.004072     -0.001442     -0.000507
     -0.55808      1.96607      3.31446        -0.002735     -0.000063     -0.001006
      0.69652     -1.93015      8.20405        -0.007620      0.000004     -0.000346
      0.72583     -1.92557     11.41155        -0.006462      0.000253     -0.000728
      0.83217     -5.00906      8.30955        -0.005711     -0.001068     -0.002126
      2.02558      0.23892      3.39586        -0.003232     -0.004467     -0.002623
      4.88913      1.87827      6.46612        -0.006039     -0.000689      0.000600
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88859609 eV

  ML energy  without entropy=     -320.88859609  ML energy(sigma->0) =     -320.88859609

      MLFF:  cpu time      0.0102: real time      0.0176
     LOOP+:  cpu time      0.0102: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.43638178 E(eV): -.32088860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1872  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31048   -14.20059   -13.87064     0.70194    -0.65680    -0.75063
  in kB     -28.49688   -28.27805   -27.62100     1.39778    -1.30790    -1.49474
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.497     -28.278     -27.621       1.398      -1.308      -1.495
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08091      0.23410      6.50961        -0.002800     -0.003596      0.001666
      0.70310     -3.89752      4.83652         0.028983      0.003142      0.001948
      1.89086     -3.18672      4.84576         0.029996      0.000975      0.011667
      1.69380     -2.03456      4.85876         0.006365      0.000317      0.001373
     -1.54217      3.44029      8.80426         0.009556     -0.000016      0.004252
      2.44660     -3.45181      5.75895         0.005158      0.001151      0.004571
     -1.10706      5.15576      4.83260        -0.004443     -0.003876     -0.000527
     -4.24535     -3.35668      7.81944         0.000129     -0.000359     -0.001296
     -3.38876     -0.84345      7.88605        -0.003464      0.000903      0.002669
     -1.80181      0.17476      9.77896         0.000734      0.002602     -0.000811
     -1.79844      1.37442      2.46479        -0.002219      0.001467     -0.000465
     -1.77237      1.14298      7.32998        -0.004360      0.001271     -0.001046
     -0.91330      1.81913      4.89497        -0.001671      0.001254     -0.000421
     -0.78951      3.50692      6.93921         0.004364     -0.000472      0.000566
     -0.77779     -1.31935      7.80078        -0.003384      0.001440     -0.000915
     -0.56169     -1.02514     11.86436        -0.003666      0.000042      0.000228
     -0.29516     -4.45308      4.76370         0.034661      0.012280     -0.006608
      0.65856     -3.50163      7.71189        -0.004854     -0.000118      0.001227
      0.80874      5.59217      6.64568        -0.004435      0.005439     -0.002601
      0.77255      1.13828      2.91016        -0.002698     -0.002639      0.000891
      0.89197     -1.82473      9.80975        -0.004021      0.001842     -0.000343
      0.86068      1.42046      6.88508        -0.004177     -0.005192      0.000881
      1.45102     -4.95631      9.80375        -0.005500     -0.002641     -0.000304
      1.89812     -1.20803      7.45716        -0.002577     -0.002955     -0.000548
      1.78191     -0.39451      4.86266         0.003546     -0.001266     -0.000034
     -2.12514      1.09291     12.19500         0.000117      0.002931     -0.000939
      2.04790     -1.32019     12.15346        -0.002761     -0.001638     -0.000455
     -1.78051      5.88480      7.25188        -0.004573     -0.004205      0.000055
      3.35768      1.16451      3.37146        -0.001544     -0.003429     -0.005431
      3.65970      0.89356      6.61639        -0.002545     -0.000953      0.003673
      4.49003      3.40582      6.94093        -0.004244     -0.000062     -0.001780
     -4.65341     -1.82122      8.16541        -0.004547     -0.001901     -0.000417
     -1.91835     -0.23205      8.19221        -0.005492      0.002546     -0.000538
     -1.90680     -0.28325     11.34626        -0.003540      0.004305     -0.001854
     -0.70125      5.03932      6.39449        -0.004305     -0.001152     -0.001628
     -0.59282      1.93111      6.48830        -0.004065     -0.001430     -0.000505
     -0.55810      1.96607      3.31445        -0.002733     -0.000058     -0.000996
      0.69646     -1.93015      8.20405        -0.007602      0.000001     -0.000349
      0.72577     -1.92557     11.41155        -0.006444      0.000249     -0.000722
      0.83212     -5.00907      8.30953        -0.005697     -0.001062     -0.002126
      2.02555      0.23888      3.39583        -0.003225     -0.004453     -0.002610
      4.88908      1.87827      6.46613        -0.006025     -0.000685      0.000601
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88868539 eV

  ML energy  without entropy=     -320.88868539  ML energy(sigma->0) =     -320.88868539

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.43802515 E(eV): -.32088869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1873  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31060   -14.20019   -13.87057     0.70227    -0.65625    -0.75103
  in kB     -28.49711   -28.27724   -27.62086     1.39845    -1.30681    -1.49554
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.497     -28.277     -27.621       1.398      -1.307      -1.495
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08088      0.23407      6.50963        -0.002801     -0.003583      0.001658
      0.70370     -3.89745      4.83657         0.028912      0.003113      0.001921
      1.89148     -3.18670      4.84600         0.029910      0.000972      0.011624
      1.69433     -2.03453      4.85887         0.006343      0.000314      0.001367
     -1.54138      3.44029      8.80462         0.009532     -0.000015      0.004240
      2.44703     -3.45171      5.75933         0.005141      0.001150      0.004557
     -1.10713      5.15570      4.83259        -0.004432     -0.003853     -0.000525
     -4.24535     -3.35669      7.81942         0.000128     -0.000355     -0.001284
     -3.38882     -0.84343      7.88609        -0.003453      0.000905      0.002663
     -1.80180      0.17481      9.77894         0.000742      0.002585     -0.000804
     -1.79847      1.37444      2.46478        -0.002209      0.001465     -0.000469
     -1.77243      1.14299      7.32996        -0.004343      0.001273     -0.001031
     -0.91332      1.81915      4.89496        -0.001680      0.001250     -0.000418
     -0.78944      3.50691      6.93922         0.004347     -0.000466      0.000561
     -0.77784     -1.31932      7.80077        -0.003374      0.001436     -0.000920
     -0.56175     -1.02514     11.86436        -0.003656      0.000037      0.000238
     -0.29463     -4.45289      4.76360         0.034593      0.012196     -0.006622
      0.65849     -3.50163      7.71191        -0.004838     -0.000118      0.001215
      0.80867      5.59226      6.64563        -0.004426      0.005428     -0.002588
      0.77251      1.13824      2.91018        -0.002692     -0.002627      0.000898
      0.89191     -1.82471      9.80974        -0.004023      0.001829     -0.000342
      0.86061      1.42038      6.88510        -0.004164     -0.005170      0.000868
      1.45093     -4.95635      9.80375        -0.005493     -0.002629     -0.000303
      1.89808     -1.20808      7.45716        -0.002570     -0.002940     -0.000538
      1.78197     -0.39452      4.86266         0.003538     -0.001265     -0.000031
     -2.12514      1.09296     12.19498         0.000121      0.002922     -0.000934
      2.04786     -1.32022     12.15345        -0.002749     -0.001632     -0.000461
     -1.78058      5.88474      7.25188        -0.004566     -0.004191      0.000055
      3.35766      1.16445      3.37138        -0.001539     -0.003421     -0.005421
      3.65966      0.89355      6.61645        -0.002532     -0.000949      0.003674
      4.48997      3.40582      6.94090        -0.004229     -0.000062     -0.001766
     -4.65345     -1.82124      8.16541        -0.004533     -0.001887     -0.000414
     -1.91839     -0.23203      8.19221        -0.005470      0.002538     -0.000532
     -1.90683     -0.28321     11.34624        -0.003526      0.004288     -0.001839
     -0.70128      5.03931      6.39448        -0.004299     -0.001138     -0.001622
     -0.59286      1.93109      6.48829        -0.004058     -0.001417     -0.000504
     -0.55813      1.96607      3.31444        -0.002731     -0.000053     -0.000985
      0.69639     -1.93015      8.20405        -0.007585     -0.000002     -0.000351
      0.72571     -1.92557     11.41154        -0.006427      0.000246     -0.000716
      0.83207     -5.00908      8.30951        -0.005682     -0.001056     -0.002125
      2.02552      0.23884      3.39581        -0.003217     -0.004439     -0.002596
      4.88902      1.87826      6.46613        -0.006010     -0.000681      0.000602
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88877443 eV

  ML energy  without entropy=     -320.88877443  ML energy(sigma->0) =     -320.88877443

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.43966812 E(eV): -.32088877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1874  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31068   -14.19979   -13.87047     0.70259    -0.65570    -0.75139
  in kB     -28.49726   -28.27644   -27.62067     1.39909    -1.30572    -1.49627
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.497     -28.276     -27.621       1.399      -1.306      -1.496
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08086      0.23403      6.50964        -0.002794     -0.003570      0.001655
      0.70430     -3.89739      4.83661         0.028841      0.003085      0.001895
      1.89210     -3.18668      4.84624         0.029823      0.000968      0.011581
      1.69486     -2.03451      4.85899         0.006322      0.000312      0.001360
     -1.54058      3.44029      8.80497         0.009508     -0.000013      0.004228
      2.44746     -3.45162      5.75971         0.005124      0.001148      0.004542
     -1.10720      5.15564      4.83258        -0.004421     -0.003830     -0.000524
     -4.24535     -3.35670      7.81940         0.000128     -0.000351     -0.001272
     -3.38887     -0.84342      7.88613        -0.003441      0.000907      0.002657
     -1.80179      0.17485      9.77893         0.000749      0.002568     -0.000797
     -1.79851      1.37446      2.46477        -0.002199      0.001462     -0.000472
     -1.77250      1.14301      7.32994        -0.004326      0.001275     -0.001017
     -0.91335      1.81917      4.89495        -0.001690      0.001245     -0.000415
     -0.78938      3.50690      6.93923         0.004330     -0.000459      0.000555
     -0.77789     -1.31930      7.80075        -0.003365      0.001432     -0.000925
     -0.56180     -1.02514     11.86436        -0.003646      0.000033      0.000247
     -0.29409     -4.45269      4.76350         0.034524      0.012113     -0.006637
      0.65841     -3.50163      7.71193        -0.004822     -0.000118      0.001203
      0.80861      5.59234      6.64559        -0.004417      0.005417     -0.002576
      0.77246      1.13819      2.91019        -0.002685     -0.002615      0.000906
      0.89185     -1.82468      9.80974        -0.004026      0.001816     -0.000340
      0.86055      1.42030      6.88511        -0.004152     -0.005148      0.000855
      1.45085     -4.95639      9.80374        -0.005485     -0.002616     -0.000302
      1.89804     -1.20812      7.45715        -0.002563     -0.002925     -0.000527
      1.78202     -0.39454      4.86266         0.003530     -0.001264     -0.000029
     -2.12514      1.09301     12.19497         0.000124      0.002913     -0.000928
      2.04781     -1.32024     12.15344        -0.002737     -0.001626     -0.000467
     -1.78065      5.88467      7.25188        -0.004559     -0.004177      0.000056
      3.35763      1.16440      3.37129        -0.001534     -0.003412     -0.005410
      3.65962      0.89353      6.61651        -0.002527     -0.000945      0.003670
      4.48990      3.40582      6.94087        -0.004213     -0.000061     -0.001752
     -4.65349     -1.82126      8.16540        -0.004519     -0.001872     -0.000412
     -1.91844     -0.23201      8.19220        -0.005448      0.002530     -0.000525
     -1.90686     -0.28317     11.34622        -0.003512      0.004271     -0.001823
     -0.70132      5.03930      6.39447        -0.004293     -0.001125     -0.001617
     -0.59289      1.93108      6.48829        -0.004051     -0.001405     -0.000503
     -0.55815      1.96607      3.31443        -0.002729     -0.000049     -0.000975
      0.69632     -1.93015      8.20404        -0.007567     -0.000004     -0.000353
      0.72566     -1.92556     11.41153        -0.006409      0.000242     -0.000709
      0.83202     -5.00909      8.30950        -0.005668     -0.001051     -0.002124
      2.02549      0.23880      3.39579        -0.003210     -0.004425     -0.002582
      4.88897      1.87825      6.46614        -0.005996     -0.000676      0.000604
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88886321 eV

  ML energy  without entropy=     -320.88886321  ML energy(sigma->0) =     -320.88886321

      MLFF:  cpu time      0.0109: real time      0.0129
     LOOP+:  cpu time      0.0109: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.44131069 E(eV): -.32088886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1875  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31075   -14.19938   -13.87039     0.70291    -0.65516    -0.75176
  in kB     -28.49741   -28.27564   -27.62050     1.39973    -1.30464    -1.49700
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.497     -28.276     -27.620       1.400      -1.305      -1.497
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08083      0.23400      6.50966        -0.002787     -0.003558      0.001651
      0.70490     -3.89732      4.83665         0.028769      0.003056      0.001869
      1.89273     -3.18666      4.84649         0.029737      0.000965      0.011538
      1.69539     -2.03448      4.85910         0.006300      0.000310      0.001354
     -1.53979      3.44029      8.80533         0.009485     -0.000012      0.004215
      2.44788     -3.45152      5.76009         0.005107      0.001147      0.004528
     -1.10727      5.15558      4.83257        -0.004409     -0.003807     -0.000522
     -4.24534     -3.35670      7.81938         0.000127     -0.000347     -0.001259
     -3.38892     -0.84341      7.88617        -0.003430      0.000909      0.002651
     -1.80178      0.17489      9.77892         0.000757      0.002551     -0.000790
     -1.79854      1.37449      2.46477        -0.002189      0.001459     -0.000476
     -1.77257      1.14303      7.32993        -0.004309      0.001277     -0.001002
     -0.91337      1.81919      4.89495        -0.001699      0.001241     -0.000411
     -0.78931      3.50689      6.93924         0.004313     -0.000453      0.000550
     -0.77794     -1.31928      7.80074        -0.003355      0.001428     -0.000931
     -0.56186     -1.02514     11.86436        -0.003635      0.000028      0.000257
     -0.29355     -4.45250      4.76340         0.034455      0.012031     -0.006651
      0.65834     -3.50163      7.71195        -0.004806     -0.000117      0.001191
      0.80854      5.59243      6.64555        -0.004408      0.005406     -0.002563
      0.77242      1.13815      2.91020        -0.002678     -0.002603      0.000913
      0.89179     -1.82465      9.80973        -0.004029      0.001803     -0.000339
      0.86048      1.42022      6.88513        -0.004139     -0.005126      0.000843
      1.45076     -4.95643      9.80374        -0.005478     -0.002603     -0.000302
      1.89799     -1.20817      7.45714        -0.002556     -0.002910     -0.000517
      1.78208     -0.39456      4.86266         0.003522     -0.001264     -0.000027
     -2.12513      1.09305     12.19495         0.000127      0.002904     -0.000922
      2.04777     -1.32027     12.15344        -0.002725     -0.001620     -0.000473
     -1.78072      5.88461      7.25188        -0.004553     -0.004163      0.000056
      3.35761      1.16435      3.37121        -0.001530     -0.003403     -0.005400
      3.65958      0.89352      6.61657        -0.002522     -0.000942      0.003665
      4.48983      3.40582      6.94084        -0.004197     -0.000061     -0.001738
     -4.65353     -1.82128      8.16540        -0.004504     -0.001858     -0.000410
     -1.91849     -0.23198      8.19220        -0.005427      0.002523     -0.000519
     -1.90689     -0.28313     11.34621        -0.003498      0.004253     -0.001807
     -0.70136      5.03929      6.39445        -0.004286     -0.001112     -0.001612
     -0.59293      1.93107      6.48828        -0.004045     -0.001393     -0.000502
     -0.55817      1.96607      3.31442        -0.002728     -0.000044     -0.000965
      0.69625     -1.93015      8.20404        -0.007550     -0.000007     -0.000355
      0.72560     -1.92556     11.41153        -0.006392      0.000239     -0.000703
      0.83197     -5.00910      8.30948        -0.005653     -0.001045     -0.002123
      2.02547      0.23876      3.39576        -0.003203     -0.004411     -0.002568
      4.88892      1.87825      6.46614        -0.005981     -0.000672      0.000605
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88895173 eV

  ML energy  without entropy=     -320.88895173  ML energy(sigma->0) =     -320.88895173

      MLFF:  cpu time      0.0104: real time      0.0173
     LOOP+:  cpu time      0.0104: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.44295285 E(eV): -.32088895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1876  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31083   -14.19898   -13.87031     0.70323    -0.65462    -0.75213
  in kB     -28.49757   -28.27484   -27.62034     1.40037    -1.30355    -1.49774
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.497     -28.275     -27.620       1.400      -1.304      -1.498
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08081      0.23397      6.50967        -0.002780     -0.003546      0.001648
      0.70550     -3.89725      4.83669         0.028698      0.003028      0.001843
      1.89335     -3.18664      4.84673         0.029651      0.000961      0.011496
      1.69592     -2.03445      4.85922         0.006278      0.000307      0.001347
     -1.53900      3.44029      8.80568         0.009461     -0.000010      0.004203
      2.44831     -3.45143      5.76047         0.005090      0.001146      0.004514
     -1.10734      5.15552      4.83256        -0.004398     -0.003784     -0.000521
     -4.24534     -3.35671      7.81936         0.000126     -0.000342     -0.001247
     -3.38898     -0.84339      7.88621        -0.003418      0.000912      0.002645
     -1.80177      0.17493      9.77890         0.000765      0.002534     -0.000783
     -1.79858      1.37451      2.46476        -0.002179      0.001456     -0.000480
     -1.77264      1.14305      7.32991        -0.004292      0.001279     -0.000988
     -0.91340      1.81921      4.89494        -0.001708      0.001237     -0.000408
     -0.78924      3.50688      6.93925         0.004297     -0.000447      0.000544
     -0.77800     -1.31926      7.80072        -0.003346      0.001425     -0.000936
     -0.56192     -1.02513     11.86437        -0.003625      0.000024      0.000267
     -0.29301     -4.45230      4.76330         0.034386      0.011949     -0.006665
      0.65826     -3.50164      7.71197        -0.004790     -0.000117      0.001180
      0.80847      5.59251      6.64551        -0.004399      0.005395     -0.002551
      0.77238      1.13811      2.91022        -0.002671     -0.002591      0.000921
      0.89173     -1.82462      9.80973        -0.004031      0.001790     -0.000337
      0.86042      1.42014      6.88514        -0.004127     -0.005104      0.000830
      1.45068     -4.95647      9.80373        -0.005470     -0.002591     -0.000301
      1.89795     -1.20822      7.45713        -0.002549     -0.002895     -0.000506
      1.78213     -0.39458      4.86266         0.003514     -0.001264     -0.000024
     -2.12513      1.09310     12.19494         0.000131      0.002895     -0.000916
      2.04773     -1.32029     12.15343        -0.002713     -0.001613     -0.000478
     -1.78079      5.88454      7.25188        -0.004546     -0.004149      0.000057
      3.35758      1.16429      3.37113        -0.001525     -0.003395     -0.005389
      3.65954      0.89350      6.61662        -0.002517     -0.000938      0.003660
      4.48977      3.40582      6.94082        -0.004181     -0.000061     -0.001724
     -4.65357     -1.82129      8.16540        -0.004490     -0.001843     -0.000407
     -1.91854     -0.23196      8.19219        -0.005405      0.002515     -0.000512
     -1.90692     -0.28309     11.34619        -0.003484      0.004236     -0.001792
     -0.70140      5.03928      6.39444        -0.004280     -0.001099     -0.001606
     -0.59296      1.93105      6.48828        -0.004038     -0.001381     -0.000500
     -0.55820      1.96607      3.31441        -0.002726     -0.000039     -0.000955
      0.69619     -1.93015      8.20404        -0.007532     -0.000009     -0.000357
      0.72554     -1.92556     11.41152        -0.006375      0.000236     -0.000697
      0.83192     -5.00910      8.30946        -0.005639     -0.001039     -0.002123
      2.02544      0.23872      3.39574        -0.003196     -0.004397     -0.002555
      4.88886      1.87824      6.46615        -0.005966     -0.000667      0.000606
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88904000 eV

  ML energy  without entropy=     -320.88904000  ML energy(sigma->0) =     -320.88904000

      MLFF:  cpu time      0.0101: real time      0.0152
     LOOP+:  cpu time      0.0101: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.44459461 E(eV): -.32088904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1877  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31093   -14.19859   -13.87023     0.70356    -0.65407    -0.75250
  in kB     -28.49776   -28.27407   -27.62019     1.40101    -1.30246    -1.49848
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.497     -28.274     -27.620       1.401      -1.302      -1.498
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08078      0.23394      6.50969        -0.002773     -0.003533      0.001645
      0.70610     -3.89719      4.83673         0.028626      0.002999      0.001817
      1.89397     -3.18662      4.84697         0.029565      0.000958      0.011453
      1.69645     -2.03443      4.85933         0.006257      0.000305      0.001341
     -1.53820      3.44028      8.80603         0.009435     -0.000007      0.004190
      2.44874     -3.45133      5.76085         0.005074      0.001144      0.004499
     -1.10741      5.15546      4.83255        -0.004386     -0.003761     -0.000520
     -4.24534     -3.35671      7.81934         0.000126     -0.000338     -0.001235
     -3.38903     -0.84338      7.88625        -0.003407      0.000913      0.002638
     -1.80175      0.17497      9.77889         0.000772      0.002517     -0.000777
     -1.79861      1.37453      2.46475        -0.002169      0.001453     -0.000484
     -1.77271      1.14307      7.32989        -0.004276      0.001280     -0.000974
     -0.91342      1.81923      4.89493        -0.001718      0.001232     -0.000405
     -0.78917      3.50688      6.93925         0.004280     -0.000441      0.000539
     -0.77805     -1.31923      7.80071        -0.003336      0.001421     -0.000941
     -0.56198     -1.02513     11.86437        -0.003615      0.000020      0.000276
     -0.29247     -4.45211      4.76320         0.034317      0.011868     -0.006679
      0.65818     -3.50164      7.71199        -0.004775     -0.000116      0.001168
      0.80840      5.59260      6.64547        -0.004390      0.005383     -0.002538
      0.77234      1.13807      2.91023        -0.002664     -0.002579      0.000928
      0.89166     -1.82459      9.80972        -0.004034      0.001777     -0.000336
      0.86035      1.42006      6.88515        -0.004114     -0.005082      0.000817
      1.45059     -4.95651      9.80373        -0.005463     -0.002578     -0.000301
      1.89791     -1.20826      7.45712        -0.002542     -0.002880     -0.000496
      1.78219     -0.39460      4.86266         0.003506     -0.001263     -0.000022
     -2.12513      1.09314     12.19492         0.000134      0.002886     -0.000910
      2.04768     -1.32032     12.15342        -0.002701     -0.001607     -0.000484
     -1.78086      5.88448      7.25188        -0.004539     -0.004135      0.000057
      3.35756      1.16424      3.37104        -0.001521     -0.003386     -0.005378
      3.65951      0.89349      6.61668        -0.002513     -0.000934      0.003655
      4.48970      3.40582      6.94079        -0.004166     -0.000061     -0.001710
     -4.65361     -1.82131      8.16539        -0.004476     -0.001829     -0.000405
     -1.91859     -0.23194      8.19219        -0.005383      0.002507     -0.000506
     -1.90695     -0.28305     11.34617        -0.003470      0.004219     -0.001776
     -0.70144      5.03926      6.39442        -0.004273     -0.001086     -0.001601
     -0.59300      1.93104      6.48827        -0.004031     -0.001369     -0.000499
     -0.55822      1.96607      3.31440        -0.002724     -0.000035     -0.000945
      0.69612     -1.93015      8.20404        -0.007514     -0.000012     -0.000360
      0.72548     -1.92556     11.41151        -0.006357      0.000233     -0.000690
      0.83187     -5.00911      8.30944        -0.005624     -0.001034     -0.002122
      2.02541      0.23868      3.39572        -0.003189     -0.004383     -0.002541
      4.88881      1.87824      6.46615        -0.005949     -0.000665      0.000608
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88912801 eV

  ML energy  without entropy=     -320.88912801  ML energy(sigma->0) =     -320.88912801

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.44623598 E(eV): -.32088913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1878  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31101   -14.19820   -13.87016     0.70387    -0.65352    -0.75287
  in kB     -28.49792   -28.27327   -27.62005     1.40163    -1.30138    -1.49921
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.498     -28.273     -27.620       1.402      -1.301      -1.499
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08075      0.23390      6.50970        -0.002765     -0.003521      0.001643
      0.70670     -3.89712      4.83677         0.028555      0.002971      0.001791
      1.89459     -3.18659      4.84721         0.029479      0.000955      0.011411
      1.69698     -2.03440      4.85945         0.006236      0.000302      0.001334
     -1.53741      3.44028      8.80639         0.009411     -0.000006      0.004178
      2.44917     -3.45124      5.76123         0.005057      0.001143      0.004485
     -1.10748      5.15540      4.83255        -0.004375     -0.003739     -0.000518
     -4.24534     -3.35672      7.81932         0.000125     -0.000334     -0.001223
     -3.38909     -0.84337      7.88630        -0.003396      0.000915      0.002632
     -1.80174      0.17501      9.77888         0.000780      0.002500     -0.000770
     -1.79865      1.37455      2.46474        -0.002159      0.001450     -0.000488
     -1.77277      1.14309      7.32988        -0.004259      0.001282     -0.000959
     -0.91345      1.81925      4.89493        -0.001727      0.001228     -0.000402
     -0.78910      3.50687      6.93926         0.004263     -0.000435      0.000534
     -0.77810     -1.31921      7.80070        -0.003327      0.001417     -0.000946
     -0.56203     -1.02513     11.86437        -0.003604      0.000015      0.000286
     -0.29193     -4.45192      4.76309         0.034247      0.011788     -0.006694
      0.65811     -3.50164      7.71201        -0.004759     -0.000116      0.001156
      0.80833      5.59268      6.64543        -0.004381      0.005372     -0.002526
      0.77230      1.13803      2.91024        -0.002657     -0.002567      0.000936
      0.89160     -1.82456      9.80971        -0.004037      0.001764     -0.000334
      0.86029      1.41997      6.88517        -0.004101     -0.005060      0.000804
      1.45051     -4.95655      9.80372        -0.005455     -0.002565     -0.000300
      1.89787     -1.20831      7.45711        -0.002535     -0.002865     -0.000485
      1.78224     -0.39462      4.86266         0.003498     -0.001263     -0.000020
     -2.12513      1.09319     12.19491         0.000137      0.002877     -0.000905
      2.04764     -1.32035     12.15341        -0.002689     -0.001601     -0.000490
     -1.78094      5.88441      7.25188        -0.004532     -0.004121      0.000058
      3.35754      1.16419      3.37096        -0.001516     -0.003377     -0.005367
      3.65947      0.89347      6.61674        -0.002507     -0.000930      0.003650
      4.48964      3.40582      6.94076        -0.004150     -0.000061     -0.001696
     -4.65365     -1.82133      8.16539        -0.004462     -0.001814     -0.000403
     -1.91864     -0.23192      8.19219        -0.005362      0.002499     -0.000499
     -1.90699     -0.28302     11.34616        -0.003456      0.004201     -0.001761
     -0.70147      5.03925      6.39441        -0.004267     -0.001073     -0.001596
     -0.59304      1.93103      6.48827        -0.004025     -0.001358     -0.000498
     -0.55825      1.96607      3.31439        -0.002722     -0.000031     -0.000935
      0.69605     -1.93015      8.20403        -0.007497     -0.000014     -0.000362
      0.72543     -1.92555     11.41151        -0.006340      0.000229     -0.000684
      0.83182     -5.00912      8.30942        -0.005610     -0.001028     -0.002121
      2.02538      0.23864      3.39569        -0.003181     -0.004369     -0.002527
      4.88876      1.87823      6.46616        -0.005935     -0.000661      0.000609
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88921576 eV

  ML energy  without entropy=     -320.88921576  ML energy(sigma->0) =     -320.88921576

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.44787693 E(eV): -.32088922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1879  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31109   -14.19780   -13.87010     0.70417    -0.65298    -0.75323
  in kB     -28.49809   -28.27248   -27.61992     1.40224    -1.30030    -1.49994
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.498     -28.272     -27.620       1.402      -1.300      -1.500
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08073      0.23387      6.50972        -0.002758     -0.003509      0.001640
      0.70730     -3.89706      4.83681         0.028483      0.002944      0.001766
      1.89522     -3.18657      4.84746         0.029393      0.000951      0.011369
      1.69751     -2.03437      4.85956         0.006214      0.000300      0.001328
     -1.53661      3.44028      8.80674         0.009387     -0.000005      0.004165
      2.44960     -3.45114      5.76161         0.005041      0.001141      0.004471
     -1.10755      5.15534      4.83254        -0.004364     -0.003716     -0.000517
     -4.24534     -3.35672      7.81930         0.000124     -0.000330     -0.001211
     -3.38914     -0.84335      7.88634        -0.003384      0.000917      0.002626
     -1.80173      0.17505      9.77887         0.000787      0.002483     -0.000763
     -1.79868      1.37458      2.46474        -0.002150      0.001447     -0.000491
     -1.77284      1.14311      7.32986        -0.004242      0.001284     -0.000945
     -0.91348      1.81927      4.89492        -0.001736      0.001224     -0.000399
     -0.78904      3.50686      6.93927         0.004246     -0.000430      0.000528
     -0.77815     -1.31919      7.80068        -0.003317      0.001413     -0.000952
     -0.56209     -1.02513     11.86438        -0.003594      0.000011      0.000295
     -0.29139     -4.45173      4.76299         0.034178      0.011709     -0.006707
      0.65803     -3.50164      7.71203        -0.004743     -0.000115      0.001145
      0.80826      5.59277      6.64539        -0.004372      0.005360     -0.002514
      0.77225      1.13799      2.91026        -0.002650     -0.002555      0.000943
      0.89154     -1.82453      9.80971        -0.004039      0.001751     -0.000332
      0.86022      1.41989      6.88518        -0.004089     -0.005038      0.000792
      1.45042     -4.95660      9.80372        -0.005447     -0.002552     -0.000299
      1.89783     -1.20836      7.45710        -0.002528     -0.002851     -0.000475
      1.78230     -0.39464      4.86266         0.003490     -0.001263     -0.000018
     -2.12513      1.09323     12.19489         0.000140      0.002868     -0.000899
      2.04760     -1.32037     12.15341        -0.002677     -0.001595     -0.000496
     -1.78101      5.88434      7.25188        -0.004525     -0.004107      0.000058
      3.35751      1.16413      3.37087        -0.001511     -0.003368     -0.005356
      3.65943      0.89346      6.61679        -0.002502     -0.000926      0.003645
      4.48957      3.40582      6.94073        -0.004135     -0.000061     -0.001682
     -4.65370     -1.82134      8.16538        -0.004448     -0.001800     -0.000400
     -1.91869     -0.23189      8.19218        -0.005340      0.002491     -0.000493
     -1.90702     -0.28298     11.34614        -0.003442      0.004184     -0.001746
     -0.70151      5.03924      6.39439        -0.004260     -0.001060     -0.001591
     -0.59307      1.93102      6.48826        -0.004018     -0.001346     -0.000497
     -0.55827      1.96607      3.31438        -0.002720     -0.000026     -0.000925
      0.69598     -1.93015      8.20403        -0.007479     -0.000017     -0.000364
      0.72537     -1.92555     11.41150        -0.006323      0.000226     -0.000678
      0.83177     -5.00913      8.30940        -0.005595     -0.001023     -0.002120
      2.02535      0.23860      3.39567        -0.003174     -0.004355     -0.002513
      4.88870      1.87822      6.46616        -0.005920     -0.000657      0.000610
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88930325 eV

  ML energy  without entropy=     -320.88930325  ML energy(sigma->0) =     -320.88930325

      MLFF:  cpu time      0.0103: real time      0.0162
     LOOP+:  cpu time      0.0103: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.44951749 E(eV): -.32088930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1880  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31118   -14.19740   -13.87004     0.70448    -0.65244    -0.75360
  in kB     -28.49827   -28.27169   -27.61981     1.40285    -1.29921    -1.50066
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.498     -28.272     -27.620       1.403      -1.299      -1.501
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08070      0.23384      6.50973        -0.002751     -0.003497      0.001637
      0.70790     -3.89699      4.83685         0.028412      0.002916      0.001740
      1.89584     -3.18655      4.84770         0.029307      0.000947      0.011327
      1.69803     -2.03435      4.85967         0.006193      0.000298      0.001322
     -1.53582      3.44028      8.80709         0.009364     -0.000003      0.004153
      2.45003     -3.45104      5.76199         0.005024      0.001140      0.004457
     -1.10762      5.15528      4.83253        -0.004352     -0.003693     -0.000516
     -4.24533     -3.35673      7.81928         0.000124     -0.000326     -0.001198
     -3.38919     -0.84334      7.88638        -0.003373      0.000919      0.002620
     -1.80172      0.17509      9.77885         0.000795      0.002466     -0.000757
     -1.79871      1.37460      2.46473        -0.002140      0.001444     -0.000495
     -1.77291      1.14313      7.32985        -0.004225      0.001285     -0.000931
     -0.91350      1.81929      4.89491        -0.001746      0.001219     -0.000396
     -0.78897      3.50686      6.93928         0.004229     -0.000424      0.000523
     -0.77821     -1.31917      7.80067        -0.003308      0.001409     -0.000957
     -0.56215     -1.02513     11.86438        -0.003584      0.000007      0.000304
     -0.29085     -4.45154      4.76289         0.034108      0.011630     -0.006721
      0.65796     -3.50164      7.71205        -0.004727     -0.000115      0.001133
      0.80819      5.59285      6.64535        -0.004363      0.005348     -0.002501
      0.77221      1.13795      2.91027        -0.002643     -0.002544      0.000951
      0.89147     -1.82450      9.80970        -0.004042      0.001738     -0.000331
      0.86016      1.41981      6.88520        -0.004076     -0.005016      0.000779
      1.45034     -4.95664      9.80371        -0.005439     -0.002540     -0.000299
      1.89779     -1.20840      7.45709        -0.002521     -0.002836     -0.000465
      1.78235     -0.39466      4.86266         0.003482     -0.001263     -0.000015
     -2.12512      1.09328     12.19488         0.000143      0.002858     -0.000893
      2.04756     -1.32040     12.15340        -0.002665     -0.001589     -0.000502
     -1.78108      5.88428      7.25189        -0.004517     -0.004093      0.000059
      3.35749      1.16408      3.37079        -0.001507     -0.003359     -0.005344
      3.65939      0.89344      6.61685        -0.002496     -0.000922      0.003640
      4.48950      3.40582      6.94070        -0.004119     -0.000061     -0.001668
     -4.65374     -1.82136      8.16538        -0.004434     -0.001786     -0.000398
     -1.91874     -0.23187      8.19218        -0.005319      0.002483     -0.000487
     -1.90705     -0.28294     11.34612        -0.003429      0.004167     -0.001730
     -0.70155      5.03923      6.39438        -0.004254     -0.001047     -0.001585
     -0.59311      1.93100      6.48826        -0.004011     -0.001334     -0.000495
     -0.55829      1.96607      3.31437        -0.002718     -0.000022     -0.000915
      0.69592     -1.93015      8.20403        -0.007461     -0.000019     -0.000366
      0.72531     -1.92555     11.41149        -0.006306      0.000223     -0.000671
      0.83172     -5.00914      8.30938        -0.005581     -0.001017     -0.002119
      2.02532      0.23856      3.39565        -0.003166     -0.004341     -0.002499
      4.88865      1.87822      6.46617        -0.005906     -0.000653      0.000611
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88939049 eV

  ML energy  without entropy=     -320.88939049  ML energy(sigma->0) =     -320.88939049

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.45115765 E(eV): -.32088939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1881  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31127   -14.19701   -13.86999     0.70478    -0.65189    -0.75396
  in kB     -28.49844   -28.27091   -27.61970     1.40344    -1.29813    -1.50139
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.498     -28.271     -27.620       1.403      -1.298      -1.501
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08068      0.23380      6.50975        -0.002745     -0.003485      0.001634
      0.70851     -3.89693      4.83689         0.028340      0.002889      0.001715
      1.89646     -3.18653      4.84794         0.029221      0.000943      0.011285
      1.69856     -2.03432      4.85979         0.006172      0.000296      0.001316
     -1.53503      3.44028      8.80744         0.009340     -0.000002      0.004141
      2.45045     -3.45095      5.76237         0.005007      0.001138      0.004443
     -1.10769      5.15522      4.83252        -0.004341     -0.003671     -0.000514
     -4.24533     -3.35674      7.81926         0.000123     -0.000322     -0.001186
     -3.38925     -0.84332      7.88642        -0.003362      0.000921      0.002614
     -1.80171      0.17513      9.77884         0.000802      0.002449     -0.000750
     -1.79875      1.37462      2.46472        -0.002130      0.001441     -0.000499
     -1.77298      1.14315      7.32983        -0.004208      0.001287     -0.000917
     -0.91353      1.81931      4.89491        -0.001755      0.001215     -0.000393
     -0.78890      3.50685      6.93929         0.004213     -0.000418      0.000518
     -0.77826     -1.31914      7.80065        -0.003298      0.001405     -0.000962
     -0.56220     -1.02513     11.86439        -0.003574      0.000003      0.000314
     -0.29031     -4.45135      4.76278         0.034038      0.011551     -0.006735
      0.65788     -3.50165      7.71207        -0.004711     -0.000115      0.001121
      0.80812      5.59293      6.64531        -0.004353      0.005337     -0.002489
      0.77217      1.13791      2.91029        -0.002636     -0.002532      0.000958
      0.89141     -1.82448      9.80970        -0.004044      0.001725     -0.000329
      0.86009      1.41973      6.88521        -0.004064     -0.004994      0.000766
      1.45025     -4.95668      9.80371        -0.005431     -0.002527     -0.000298
      1.89775     -1.20845      7.45709        -0.002515     -0.002821     -0.000454
      1.78241     -0.39468      4.86266         0.003474     -0.001262     -0.000013
     -2.12512      1.09332     12.19486         0.000146      0.002849     -0.000888
      2.04751     -1.32042     12.15339        -0.002653     -0.001583     -0.000507
     -1.78115      5.88421      7.25189        -0.004510     -0.004079      0.000059
      3.35746      1.16403      3.37070        -0.001502     -0.003350     -0.005333
      3.65935      0.89343      6.61691        -0.002489     -0.000917      0.003635
      4.48944      3.40582      6.94068        -0.004104     -0.000061     -0.001654
     -4.65378     -1.82138      8.16538        -0.004420     -0.001772     -0.000396
     -1.91878     -0.23185      8.19217        -0.005298      0.002475     -0.000481
     -1.90708     -0.28290     11.34611        -0.003415      0.004149     -0.001715
     -0.70159      5.03922      6.39436        -0.004247     -0.001035     -0.001580
     -0.59314      1.93099      6.48826        -0.004004     -0.001322     -0.000494
     -0.55832      1.96607      3.31437        -0.002716     -0.000018     -0.000905
      0.69585     -1.93015      8.20402        -0.007444     -0.000021     -0.000368
      0.72526     -1.92555     11.41149        -0.006288      0.000219     -0.000665
      0.83166     -5.00915      8.30936        -0.005567     -0.001011     -0.002118
      2.02529      0.23852      3.39563        -0.003159     -0.004327     -0.002485
      4.88860      1.87821      6.46618        -0.005892     -0.000649      0.000612
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88947747 eV

  ML energy  without entropy=     -320.88947747  ML energy(sigma->0) =     -320.88947747

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.45279741 E(eV): -.32088948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1882  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31136   -14.19661   -13.86994     0.70507    -0.65135    -0.75433
  in kB     -28.49862   -28.27012   -27.61961     1.40403    -1.29705    -1.50212
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.498     -28.270     -27.620       1.404      -1.297      -1.502
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08065      0.23377      6.50976        -0.002738     -0.003473      0.001631
      0.70911     -3.89687      4.83693         0.028269      0.002863      0.001689
      1.89708     -3.18651      4.84818         0.029135      0.000940      0.011243
      1.69909     -2.03430      4.85990         0.006150      0.000294      0.001310
     -1.53423      3.44028      8.80780         0.009316     -0.000001      0.004129
      2.45088     -3.45085      5.76275         0.004991      0.001137      0.004429
     -1.10776      5.15516      4.83251        -0.004330     -0.003648     -0.000513
     -4.24533     -3.35674      7.81924         0.000122     -0.000318     -0.001174
     -3.38930     -0.84331      7.88646        -0.003351      0.000923      0.002608
     -1.80170      0.17517      9.77883         0.000809      0.002432     -0.000743
     -1.79878      1.37465      2.46471        -0.002120      0.001438     -0.000503
     -1.77304      1.14317      7.32981        -0.004192      0.001288     -0.000903
     -0.91356      1.81933      4.89490        -0.001764      0.001210     -0.000390
     -0.78883      3.50684      6.93930         0.004196     -0.000412      0.000512
     -0.77831     -1.31912      7.80064        -0.003289      0.001401     -0.000967
     -0.56226     -1.02513     11.86439        -0.003563     -0.000002      0.000323
     -0.28977     -4.45116      4.76268         0.033968      0.011474     -0.006749
      0.65781     -3.50165      7.71208        -0.004695     -0.000114      0.001110
      0.80805      5.59302      6.64527        -0.004344      0.005325     -0.002477
      0.77213      1.13787      2.91030        -0.002629     -0.002520      0.000966
      0.89135     -1.82445      9.80969        -0.004046      0.001712     -0.000328
      0.86003      1.41965      6.88522        -0.004051     -0.004972      0.000754
      1.45016     -4.95672      9.80370        -0.005423     -0.002514     -0.000297
      1.89771     -1.20849      7.45708        -0.002508     -0.002806     -0.000444
      1.78246     -0.39470      4.86266         0.003466     -0.001262     -0.000011
     -2.12512      1.09337     12.19485         0.000148      0.002840     -0.000882
      2.04747     -1.32045     12.15338        -0.002641     -0.001577     -0.000513
     -1.78122      5.88415      7.25189        -0.004503     -0.004065      0.000059
      3.35744      1.16397      3.37062        -0.001498     -0.003341     -0.005322
      3.65931      0.89341      6.61697        -0.002482     -0.000912      0.003630
      4.48937      3.40581      6.94065        -0.004088     -0.000061     -0.001640
     -4.65382     -1.82139      8.16537        -0.004406     -0.001758     -0.000393
     -1.91883     -0.23183      8.19217        -0.005276      0.002467     -0.000475
     -1.90711     -0.28286     11.34609        -0.003401      0.004132     -0.001700
     -0.70163      5.03921      6.39435        -0.004241     -0.001022     -0.001575
     -0.59318      1.93098      6.48825        -0.003998     -0.001311     -0.000493
     -0.55834      1.96607      3.31436        -0.002714     -0.000014     -0.000895
      0.69578     -1.93015      8.20402        -0.007426     -0.000024     -0.000370
      0.72520     -1.92555     11.41148        -0.006271      0.000216     -0.000659
      0.83161     -5.00916      8.30935        -0.005552     -0.001006     -0.002118
      2.02527      0.23848      3.39560        -0.003152     -0.004313     -0.002472
      4.88854      1.87821      6.46618        -0.005878     -0.000645      0.000613
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88956420 eV

  ML energy  without entropy=     -320.88956420  ML energy(sigma->0) =     -320.88956420

      MLFF:  cpu time      0.0110: real time      0.0128
     LOOP+:  cpu time      0.0110: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.45443678 E(eV): -.32088956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1883  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31143   -14.19622   -13.86990     0.70537    -0.65081    -0.75470
  in kB     -28.49875   -28.26934   -27.61953     1.40461    -1.29597    -1.50286
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.498     -28.269     -27.619       1.405      -1.296      -1.503
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08062      0.23374      6.50978        -0.002732     -0.003461      0.001628
      0.70971     -3.89680      4.83697         0.028197      0.002836      0.001664
      1.89770     -3.18649      4.84842         0.029050      0.000936      0.011201
      1.69962     -2.03427      4.86001         0.006133      0.000291      0.001302
     -1.53344      3.44028      8.80815         0.009292      0.000000      0.004117
      2.45131     -3.45076      5.76313         0.004974      0.001135      0.004414
     -1.10783      5.15510      4.83250        -0.004318     -0.003626     -0.000512
     -4.24533     -3.35675      7.81922         0.000122     -0.000314     -0.001162
     -3.38935     -0.84329      7.88650        -0.003339      0.000924      0.002602
     -1.80168      0.17521      9.77882         0.000816      0.002416     -0.000737
     -1.79882      1.37467      2.46471        -0.002111      0.001435     -0.000507
     -1.77311      1.14319      7.32980        -0.004175      0.001290     -0.000889
     -0.91358      1.81934      4.89489        -0.001773      0.001206     -0.000387
     -0.78877      3.50683      6.93931         0.004179     -0.000406      0.000507
     -0.77837     -1.31910      7.80062        -0.003280      0.001397     -0.000972
     -0.56232     -1.02513     11.86439        -0.003553     -0.000006      0.000332
     -0.28923     -4.45098      4.76257         0.033897      0.011397     -0.006762
      0.65773     -3.50165      7.71210        -0.004679     -0.000114      0.001098
      0.80798      5.59310      6.64523        -0.004335      0.005313     -0.002465
      0.77209      1.13782      2.91032        -0.002622     -0.002509      0.000973
      0.89128     -1.82442      9.80969        -0.004049      0.001700     -0.000326
      0.85996      1.41957      6.88523        -0.004038     -0.004950      0.000741
      1.45008     -4.95676      9.80370        -0.005415     -0.002501     -0.000297
      1.89767     -1.20854      7.45707        -0.002501     -0.002792     -0.000433
      1.78252     -0.39472      4.86266         0.003458     -0.001262     -0.000008
     -2.12512      1.09342     12.19484         0.000151      0.002831     -0.000877
      2.04743     -1.32047     12.15338        -0.002633     -0.001570     -0.000518
     -1.78129      5.88408      7.25189        -0.004495     -0.004051      0.000060
      3.35742      1.16392      3.37053        -0.001493     -0.003332     -0.005310
      3.65927      0.89340      6.61702        -0.002475     -0.000907      0.003624
      4.48931      3.40581      6.94062        -0.004073     -0.000061     -0.001627
     -4.65386     -1.82141      8.16537        -0.004392     -0.001744     -0.000391
     -1.91888     -0.23180      8.19216        -0.005255      0.002459     -0.000468
     -1.90714     -0.28283     11.34608        -0.003388      0.004115     -0.001685
     -0.70167      5.03920      6.39434        -0.004234     -0.001009     -0.001570
     -0.59322      1.93097      6.48825        -0.003991     -0.001299     -0.000492
     -0.55837      1.96607      3.31435        -0.002712     -0.000009     -0.000885
      0.69571     -1.93015      8.20402        -0.007408     -0.000026     -0.000372
      0.72514     -1.92554     11.41148        -0.006254      0.000212     -0.000652
      0.83156     -5.00917      8.30933        -0.005538     -0.001000     -0.002117
      2.02524      0.23844      3.39558        -0.003144     -0.004300     -0.002458
      4.88849      1.87820      6.46619        -0.005864     -0.000642      0.000613
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88965067 eV

  ML energy  without entropy=     -320.88965067  ML energy(sigma->0) =     -320.88965067

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.45607575 E(eV): -.32088965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1884  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31155   -14.19583   -13.86987     0.70565    -0.65026    -0.75506
  in kB     -28.49900   -28.26857   -27.61946     1.40518    -1.29488    -1.50357
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.499     -28.269     -27.619       1.405      -1.295      -1.504
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08060      0.23370      6.50979        -0.002725     -0.003449      0.001624
      0.71031     -3.89674      4.83701         0.028125      0.002810      0.001639
      1.89832     -3.18647      4.84866         0.028965      0.000932      0.011159
      1.70014     -2.03425      4.86013         0.006112      0.000289      0.001296
     -1.53265      3.44028      8.80850         0.009273      0.000003      0.004105
      2.45173     -3.45066      5.76350         0.004958      0.001134      0.004400
     -1.10789      5.15504      4.83250        -0.004307     -0.003603     -0.000511
     -4.24533     -3.35675      7.81920         0.000121     -0.000310     -0.001150
     -3.38941     -0.84328      7.88655        -0.003328      0.000926      0.002595
     -1.80167      0.17525      9.77880         0.000823      0.002399     -0.000730
     -1.79885      1.37469      2.46470        -0.002101      0.001432     -0.000511
     -1.77318      1.14321      7.32978        -0.004158      0.001291     -0.000875
     -0.91361      1.81936      4.89489        -0.001783      0.001202     -0.000384
     -0.78870      3.50683      6.93932         0.004162     -0.000400      0.000502
     -0.77842     -1.31908      7.80061        -0.003270      0.001392     -0.000977
     -0.56237     -1.02513     11.86440        -0.003543     -0.000010      0.000341
     -0.28869     -4.45079      4.76247         0.033827      0.011320     -0.006776
      0.65766     -3.50165      7.71212        -0.004663     -0.000113      0.001087
      0.80791      5.59319      6.64519        -0.004326      0.005301     -0.002453
      0.77204      1.13778      2.91033        -0.002615     -0.002497      0.000981
      0.89122     -1.82439      9.80968        -0.004051      0.001687     -0.000325
      0.85990      1.41949      6.88525        -0.004026     -0.004929      0.000728
      1.44999     -4.95680      9.80369        -0.005406     -0.002489     -0.000296
      1.89763     -1.20858      7.45706        -0.002494     -0.002777     -0.000423
      1.78257     -0.39474      4.86266         0.003450     -0.001262     -0.000006
     -2.12512      1.09346     12.19482         0.000154      0.002821     -0.000872
      2.04738     -1.32050     12.15337        -0.002625     -0.001565     -0.000522
     -1.78136      5.88402      7.25189        -0.004488     -0.004037      0.000060
      3.35739      1.16387      3.37045        -0.001489     -0.003323     -0.005299
      3.65923      0.89338      6.61708        -0.002468     -0.000903      0.003619
      4.48924      3.40581      6.94060        -0.004058     -0.000061     -0.001613
     -4.65390     -1.82143      8.16537        -0.004378     -0.001730     -0.000389
     -1.91893     -0.23178      8.19216        -0.005234      0.002451     -0.000462
     -1.90717     -0.28279     11.34606        -0.003374      0.004097     -0.001670
     -0.70170      5.03919      6.39432        -0.004228     -0.000997     -0.001565
     -0.59325      1.93095      6.48824        -0.003984     -0.001288     -0.000491
     -0.55839      1.96607      3.31434        -0.002710     -0.000005     -0.000875
      0.69565     -1.93015      8.20401        -0.007391     -0.000029     -0.000374
      0.72508     -1.92554     11.41147        -0.006237      0.000209     -0.000646
      0.83151     -5.00918      8.30931        -0.005523     -0.000995     -0.002115
      2.02521      0.23841      3.39556        -0.003137     -0.004286     -0.002444
      4.88844      1.87819      6.46619        -0.005850     -0.000638      0.000614
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88973689 eV

  ML energy  without entropy=     -320.88973689  ML energy(sigma->0) =     -320.88973689

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.45771433 E(eV): -.32088974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1885  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31165   -14.19544   -13.86984     0.70593    -0.64972    -0.75542
  in kB     -28.49919   -28.26779   -27.61940     1.40575    -1.29380    -1.50429
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.499     -28.268     -27.619       1.406      -1.294      -1.504
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08057      0.23367      6.50981        -0.002719     -0.003437      0.001621
      0.71091     -3.89668      4.83704         0.028054      0.002784      0.001614
      1.89894     -3.18645      4.84890         0.028881      0.000927      0.011117
      1.70067     -2.03422      4.86024         0.006090      0.000287      0.001290
     -1.53185      3.44028      8.80886         0.009248      0.000004      0.004094
      2.45216     -3.45056      5.76388         0.004941      0.001132      0.004386
     -1.10796      5.15498      4.83249        -0.004296     -0.003581     -0.000509
     -4.24532     -3.35676      7.81918         0.000120     -0.000306     -0.001139
     -3.38946     -0.84326      7.88659        -0.003317      0.000928      0.002589
     -1.80166      0.17529      9.77879         0.000831      0.002382     -0.000724
     -1.79889      1.37471      2.46469        -0.002091      0.001429     -0.000514
     -1.77325      1.14323      7.32977        -0.004142      0.001293     -0.000861
     -0.91364      1.81938      4.89488        -0.001792      0.001197     -0.000381
     -0.78863      3.50682      6.93932         0.004145     -0.000395      0.000497
     -0.77847     -1.31905      7.80059        -0.003261      0.001388     -0.000982
     -0.56243     -1.02513     11.86440        -0.003533     -0.000014      0.000351
     -0.28814     -4.45060      4.76236         0.033756      0.011244     -0.006789
      0.65758     -3.50165      7.71214        -0.004647     -0.000113      0.001075
      0.80784      5.59327      6.64515        -0.004316      0.005289     -0.002441
      0.77200      1.13774      2.91035        -0.002609     -0.002486      0.000988
      0.89116     -1.82436      9.80968        -0.004053      0.001674     -0.000323
      0.85983      1.41941      6.88526        -0.004013     -0.004907      0.000715
      1.44990     -4.95684      9.80369        -0.005398     -0.002476     -0.000296
      1.89759     -1.20863      7.45706        -0.002487     -0.002762     -0.000412
      1.78263     -0.39476      4.86266         0.003443     -0.001262     -0.000003
     -2.12511      1.09351     12.19481         0.000156      0.002812     -0.000866
      2.04734     -1.32052     12.15336        -0.002612     -0.001559     -0.000527
     -1.78144      5.88395      7.25189        -0.004480     -0.004023      0.000061
      3.35737      1.16381      3.37036        -0.001484     -0.003314     -0.005287
      3.65919      0.89337      6.61714        -0.002462     -0.000898      0.003614
      4.48917      3.40581      6.94057        -0.004043     -0.000061     -0.001599
     -4.65394     -1.82144      8.16536        -0.004365     -0.001717     -0.000387
     -1.91898     -0.23176      8.19215        -0.005213      0.002442     -0.000456
     -1.90720     -0.28275     11.34604        -0.003360      0.004080     -0.001655
     -0.70174      5.03919      6.39431        -0.004221     -0.000984     -0.001560
     -0.59329      1.93094      6.48824        -0.003977     -0.001276     -0.000490
     -0.55842      1.96607      3.31433        -0.002708     -0.000001     -0.000865
      0.69558     -1.93015      8.20401        -0.007373     -0.000031     -0.000376
      0.72503     -1.92554     11.41146        -0.006220      0.000205     -0.000640
      0.83146     -5.00919      8.30929        -0.005509     -0.000989     -0.002114
      2.02518      0.23837      3.39553        -0.003129     -0.004272     -0.002430
      4.88838      1.87819      6.46620        -0.005835     -0.000634      0.000615
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88982286 eV

  ML energy  without entropy=     -320.88982286  ML energy(sigma->0) =     -320.88982286

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.45935253 E(eV): -.32088982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1886  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31174   -14.19506   -13.86982     0.70622    -0.64917    -0.75579
  in kB     -28.49939   -28.26702   -27.61936     1.40631    -1.29272    -1.50502
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.499     -28.267     -27.619       1.406      -1.293      -1.505
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08055      0.23364      6.50983        -0.002713     -0.003425      0.001618
      0.71151     -3.89662      4.83708         0.027983      0.002759      0.001589
      1.89956     -3.18643      4.84914         0.028797      0.000923      0.011075
      1.70119     -2.03419      4.86035         0.006069      0.000285      0.001285
     -1.53106      3.44028      8.80921         0.009224      0.000005      0.004082
      2.45259     -3.45047      5.76426         0.004924      0.001130      0.004372
     -1.10803      5.15492      4.83248        -0.004285     -0.003559     -0.000508
     -4.24532     -3.35676      7.81916         0.000119     -0.000302     -0.001127
     -3.38952     -0.84325      7.88663        -0.003306      0.000929      0.002583
     -1.80165      0.17533      9.77878         0.000837      0.002365     -0.000717
     -1.79892      1.37474      2.46468        -0.002082      0.001426     -0.000518
     -1.77331      1.14325      7.32975        -0.004125      0.001294     -0.000847
     -0.91366      1.81940      4.89487        -0.001801      0.001193     -0.000378
     -0.78856      3.50681      6.93933         0.004128     -0.000389      0.000491
     -0.77852     -1.31903      7.80058        -0.003251      0.001384     -0.000987
     -0.56249     -1.02513     11.86441        -0.003522     -0.000018      0.000360
     -0.28760     -4.45042      4.76225         0.033685      0.011169     -0.006802
      0.65751     -3.50165      7.71216        -0.004631     -0.000112      0.001064
      0.80778      5.59336      6.64511        -0.004307      0.005277     -0.002429
      0.77196      1.13770      2.91036        -0.002602     -0.002475      0.000996
      0.89109     -1.82434      9.80967        -0.004056      0.001661     -0.000322
      0.85977      1.41933      6.88527        -0.004000     -0.004885      0.000703
      1.44982     -4.95688      9.80369        -0.005390     -0.002463     -0.000295
      1.89755     -1.20867      7.45705        -0.002480     -0.002747     -0.000402
      1.78268     -0.39478      4.86266         0.003435     -0.001262     -0.000001
     -2.12511      1.09355     12.19479         0.000159      0.002803     -0.000861
      2.04730     -1.32055     12.15335        -0.002600     -0.001553     -0.000532
     -1.78151      5.88389      7.25189        -0.004473     -0.004009      0.000061
      3.35734      1.16376      3.37028        -0.001480     -0.003305     -0.005275
      3.65915      0.89336      6.61720        -0.002455     -0.000894      0.003608
      4.48911      3.40581      6.94054        -0.004027     -0.000061     -0.001586
     -4.65398     -1.82146      8.16536        -0.004352     -0.001703     -0.000385
     -1.91903     -0.23174      8.19215        -0.005192      0.002434     -0.000450
     -1.90724     -0.28271     11.34603        -0.003347      0.004063     -0.001640
     -0.70178      5.03918      6.39429        -0.004214     -0.000972     -0.001554
     -0.59332      1.93093      6.48823        -0.003971     -0.001265     -0.000489
     -0.55844      1.96607      3.31432        -0.002706      0.000003     -0.000855
      0.69551     -1.93015      8.20401        -0.007356     -0.000033     -0.000378
      0.72497     -1.92554     11.41146        -0.006204      0.000201     -0.000634
      0.83141     -5.00920      8.30927        -0.005495     -0.000984     -0.002113
      2.02515      0.23833      3.39551        -0.003122     -0.004258     -0.002416
      4.88833      1.87818      6.46620        -0.005820     -0.000630      0.000616
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88990858 eV

  ML energy  without entropy=     -320.88990858  ML energy(sigma->0) =     -320.88990858

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.46099033 E(eV): -.32088991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1887  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31184   -14.19467   -13.86980     0.70650    -0.64863    -0.75615
  in kB     -28.49959   -28.26625   -27.61933     1.40687    -1.29164    -1.50574
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.499     -28.266     -27.619       1.407      -1.292      -1.506
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08052      0.23360      6.50984        -0.002706     -0.003413      0.001615
      0.71211     -3.89655      4.83712         0.027911      0.002733      0.001564
      1.90018     -3.18641      4.84938         0.028713      0.000919      0.011033
      1.70172     -2.03417      4.86046         0.006048      0.000283      0.001279
     -1.53026      3.44028      8.80956         0.009199      0.000006      0.004071
      2.45301     -3.45037      5.76464         0.004908      0.001129      0.004359
     -1.10810      5.15486      4.83247        -0.004274     -0.003537     -0.000507
     -4.24532     -3.35677      7.81914         0.000119     -0.000298     -0.001115
     -3.38957     -0.84324      7.88667        -0.003295      0.000931      0.002577
     -1.80163      0.17537      9.77877         0.000844      0.002349     -0.000711
     -1.79895      1.37476      2.46468        -0.002072      0.001423     -0.000522
     -1.77338      1.14327      7.32974        -0.004108      0.001295     -0.000834
     -0.91369      1.81942      4.89487        -0.001810      0.001188     -0.000375
     -0.78850      3.50681      6.93934         0.004112     -0.000383      0.000486
     -0.77858     -1.31901      7.80056        -0.003242      0.001380     -0.000992
     -0.56255     -1.02513     11.86441        -0.003512     -0.000022      0.000369
     -0.28706     -4.45023      4.76215         0.033614      0.011095     -0.006815
      0.65743     -3.50166      7.71218        -0.004615     -0.000111      0.001053
      0.80771      5.59344      6.64507        -0.004298      0.005265     -0.002417
      0.77192      1.13766      2.91038        -0.002595     -0.002463      0.001003
      0.89103     -1.82431      9.80967        -0.004058      0.001649     -0.000320
      0.85970      1.41925      6.88529        -0.003987     -0.004864      0.000690
      1.44973     -4.95692      9.80368        -0.005381     -0.002450     -0.000295
      1.89751     -1.20872      7.45704        -0.002473     -0.002733     -0.000391
      1.78274     -0.39480      4.86266         0.003428     -0.001262      0.000002
     -2.12511      1.09360     12.19478         0.000161      0.002793     -0.000855
      2.04726     -1.32057     12.15335        -0.002587     -0.001547     -0.000537
     -1.78158      5.88382      7.25189        -0.004465     -0.003995      0.000062
      3.35732      1.16371      3.37019        -0.001475     -0.003296     -0.005263
      3.65911      0.89334      6.61726        -0.002449     -0.000890      0.003603
      4.48904      3.40581      6.94052        -0.004012     -0.000061     -0.001572
     -4.65402     -1.82148      8.16535        -0.004338     -0.001689     -0.000383
     -1.91907     -0.23171      8.19214        -0.005170      0.002426     -0.000444
     -1.90727     -0.28268     11.34601        -0.003334      0.004045     -0.001625
     -0.70182      5.03917      6.39428        -0.004208     -0.000960     -0.001549
     -0.59336      1.93092      6.48823        -0.003964     -0.001254     -0.000488
     -0.55847      1.96607      3.31432        -0.002704      0.000006     -0.000845
      0.69544     -1.93015      8.20400        -0.007338     -0.000036     -0.000380
      0.72491     -1.92554     11.41145        -0.006187      0.000197     -0.000628
      0.83136     -5.00921      8.30925        -0.005480     -0.000978     -0.002112
      2.02512      0.23829      3.39549        -0.003114     -0.004245     -0.002402
      4.88828      1.87818      6.46621        -0.005805     -0.000626      0.000616
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.88999404 eV

  ML energy  without entropy=     -320.88999404  ML energy(sigma->0) =     -320.88999404

      MLFF:  cpu time      0.0103: real time      0.0156
     LOOP+:  cpu time      0.0103: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.46262774 E(eV): -.32088999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1888  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31195   -14.19428   -13.86979     0.70678    -0.64809    -0.75651
  in kB     -28.49979   -28.26549   -27.61931     1.40743    -1.29056    -1.50646
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.499     -28.265     -27.619       1.407      -1.291      -1.506
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08049      0.23357      6.50986        -0.002700     -0.003401      0.001611
      0.71272     -3.89649      4.83715         0.027840      0.002708      0.001538
      1.90081     -3.18639      4.84962         0.028629      0.000916      0.010992
      1.70224     -2.03414      4.86057         0.006027      0.000281      0.001273
     -1.52947      3.44028      8.80991         0.009176      0.000007      0.004059
      2.45344     -3.45027      5.76502         0.004891      0.001127      0.004345
     -1.10817      5.15480      4.83246        -0.004262     -0.003515     -0.000505
     -4.24532     -3.35677      7.81912         0.000118     -0.000294     -0.001103
     -3.38962     -0.84322      7.88671        -0.003284      0.000932      0.002570
     -1.80162      0.17541      9.77876         0.000851      0.002332     -0.000705
     -1.79899      1.37478      2.46467        -0.002062      0.001420     -0.000526
     -1.77345      1.14329      7.32972        -0.004092      0.001296     -0.000820
     -0.91372      1.81944      4.89486        -0.001820      0.001184     -0.000372
     -0.78843      3.50680      6.93935         0.004095     -0.000378      0.000481
     -0.77863     -1.31899      7.80055        -0.003233      0.001376     -0.000997
     -0.56260     -1.02513     11.86442        -0.003502     -0.000026      0.000378
     -0.28652     -4.45005      4.76204         0.033543      0.011021     -0.006828
      0.65736     -3.50166      7.71219        -0.004599     -0.000111      0.001041
      0.80764      5.59353      6.64503        -0.004289      0.005253     -0.002405
      0.77188      1.13762      2.91039        -0.002588     -0.002452      0.001011
      0.89096     -1.82428      9.80966        -0.004060      0.001636     -0.000319
      0.85964      1.41917      6.88530        -0.003975     -0.004842      0.000677
      1.44965     -4.95696      9.80368        -0.005373     -0.002438     -0.000295
      1.89747     -1.20876      7.45703        -0.002466     -0.002718     -0.000381
      1.78279     -0.39482      4.86266         0.003420     -0.001262      0.000005
     -2.12511      1.09364     12.19476         0.000164      0.002784     -0.000850
      2.04721     -1.32060     12.15334        -0.002575     -0.001541     -0.000542
     -1.78165      5.88376      7.25189        -0.004458     -0.003981      0.000062
      3.35730      1.16365      3.37011        -0.001471     -0.003287     -0.005252
      3.65907      0.89333      6.61731        -0.002442     -0.000886      0.003597
      4.48898      3.40581      6.94049        -0.003997     -0.000061     -0.001559
     -4.65406     -1.82149      8.16535        -0.004325     -0.001676     -0.000381
     -1.91912     -0.23169      8.19214        -0.005149      0.002418     -0.000438
     -1.90730     -0.28264     11.34600        -0.003320      0.004028     -0.001611
     -0.70186      5.03916      6.39426        -0.004201     -0.000948     -0.001544
     -0.59340      1.93090      6.48822        -0.003957     -0.001243     -0.000487
     -0.55849      1.96607      3.31431        -0.002702      0.000010     -0.000836
      0.69538     -1.93015      8.20400        -0.007320     -0.000038     -0.000382
      0.72486     -1.92553     11.41145        -0.006171      0.000193     -0.000622
      0.83131     -5.00922      8.30923        -0.005466     -0.000972     -0.002111
      2.02509      0.23825      3.39547        -0.003106     -0.004231     -0.002388
      4.88822      1.87817      6.46621        -0.005789     -0.000622      0.000617
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89007924 eV

  ML energy  without entropy=     -320.89007924  ML energy(sigma->0) =     -320.89007924

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.46426475 E(eV): -.32089008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1889  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31205   -14.19390   -13.86978     0.70705    -0.64755    -0.75687
  in kB     -28.50000   -28.26472   -27.61930     1.40797    -1.28948    -1.50719
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.500     -28.265     -27.619       1.408      -1.289      -1.507
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08047      0.23354      6.50987        -0.002694     -0.003388      0.001608
      0.71332     -3.89643      4.83719         0.027769      0.002683      0.001513
      1.90143     -3.18637      4.84986         0.028544      0.000913      0.010952
      1.70277     -2.03412      4.86068         0.006006      0.000278      0.001267
     -1.52867      3.44028      8.81026         0.009152      0.000008      0.004047
      2.45386     -3.45018      5.76539         0.004875      0.001125      0.004331
     -1.10824      5.15475      4.83246        -0.004251     -0.003493     -0.000504
     -4.24532     -3.35678      7.81911         0.000117     -0.000290     -0.001091
     -3.38968     -0.84321      7.88675        -0.003273      0.000934      0.002564
     -1.80161      0.17545      9.77874         0.000858      0.002315     -0.000698
     -1.79902      1.37481      2.46466        -0.002053      0.001417     -0.000530
     -1.77352      1.14332      7.32971        -0.004075      0.001297     -0.000806
     -0.91375      1.81946      4.89486        -0.001829      0.001179     -0.000369
     -0.78836      3.50679      6.93936         0.004078     -0.000373      0.000476
     -0.77868     -1.31896      7.80053        -0.003223      0.001372     -0.001002
     -0.56266     -1.02513     11.86442        -0.003492     -0.000030      0.000387
     -0.28597     -4.44987      4.76193         0.033472      0.010948     -0.006841
      0.65728     -3.50166      7.71221        -0.004583     -0.000110      0.001030
      0.80757      5.59361      6.64499        -0.004279      0.005240     -0.002394
      0.77183      1.13758      2.91041        -0.002581     -0.002441      0.001018
      0.89090     -1.82425      9.80966        -0.004062      0.001623     -0.000317
      0.85957      1.41909      6.88531        -0.003962     -0.004821      0.000664
      1.44956     -4.95700      9.80367        -0.005364     -0.002425     -0.000294
      1.89743     -1.20881      7.45703        -0.002459     -0.002703     -0.000370
      1.78285     -0.39484      4.86266         0.003413     -0.001262      0.000007
     -2.12510      1.09369     12.19475         0.000166      0.002775     -0.000845
      2.04717     -1.32062     12.15333        -0.002563     -0.001535     -0.000547
     -1.78172      5.88369      7.25189        -0.004450     -0.003966      0.000063
      3.35727      1.16360      3.37002        -0.001467     -0.003278     -0.005240
      3.65903      0.89331      6.61737        -0.002436     -0.000882      0.003591
      4.48891      3.40581      6.94046        -0.003982     -0.000061     -0.001545
     -4.65410     -1.82151      8.16535        -0.004311     -0.001662     -0.000379
     -1.91917     -0.23167      8.19214        -0.005129      0.002409     -0.000432
     -1.90733     -0.28260     11.34598        -0.003307      0.004011     -0.001596
     -0.70190      5.03915      6.39425        -0.004194     -0.000936     -0.001540
     -0.59343      1.93089      6.48822        -0.003950     -0.001232     -0.000486
     -0.55852      1.96607      3.31430        -0.002700      0.000014     -0.000826
      0.69531     -1.93015      8.20400        -0.007303     -0.000041     -0.000384
      0.72480     -1.92553     11.41144        -0.006154      0.000190     -0.000616
      0.83126     -5.00923      8.30921        -0.005451     -0.000967     -0.002109
      2.02506      0.23821      3.39544        -0.003099     -0.004218     -0.002374
      4.88817      1.87816      6.46622        -0.005774     -0.000618      0.000617
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89016420 eV

  ML energy  without entropy=     -320.89016420  ML energy(sigma->0) =     -320.89016420

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.46590137 E(eV): -.32089016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1890  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31214   -14.19346   -13.86974     0.70735    -0.64706    -0.75726
  in kB     -28.50018   -28.26383   -27.61921     1.40857    -1.28850    -1.50796
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.500     -28.264     -27.619       1.409      -1.289      -1.508
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08044      0.23351      6.50989        -0.002687     -0.003376      0.001605
      0.71392     -3.89637      4.83722         0.027698      0.002658      0.001488
      1.90205     -3.18635      4.85010         0.028460      0.000909      0.010912
      1.70329     -2.03409      4.86080         0.005985      0.000276      0.001261
     -1.52788      3.44028      8.81062         0.009129      0.000009      0.004034
      2.45429     -3.45008      5.76577         0.004858      0.001124      0.004317
     -1.10831      5.15469      4.83245        -0.004240     -0.003471     -0.000503
     -4.24531     -3.35678      7.81909         0.000116     -0.000287     -0.001080
     -3.38973     -0.84319      7.88680        -0.003262      0.000935      0.002558
     -1.80159      0.17548      9.77873         0.000865      0.002298     -0.000692
     -1.79906      1.37483      2.46465        -0.002043      0.001414     -0.000534
     -1.77358      1.14334      7.32970        -0.004058      0.001298     -0.000793
     -0.91378      1.81948      4.89485        -0.001838      0.001175     -0.000366
     -0.78829      3.50679      6.93936         0.004061     -0.000367      0.000470
     -0.77873     -1.31894      7.80052        -0.003214      0.001368     -0.001007
     -0.56272     -1.02513     11.86443        -0.003482     -0.000034      0.000396
     -0.28543     -4.44968      4.76182         0.033401      0.010876     -0.006854
      0.65721     -3.50166      7.71223        -0.004567     -0.000110      0.001019
      0.80750      5.59370      6.64495        -0.004265      0.005239     -0.002391
      0.77179      1.13754      2.91042        -0.002574     -0.002430      0.001026
      0.89083     -1.82423      9.80965        -0.004064      0.001611     -0.000316
      0.85951      1.41901      6.88532        -0.003949     -0.004799      0.000651
      1.44947     -4.95704      9.80367        -0.005356     -0.002412     -0.000294
      1.89739     -1.20885      7.45702        -0.002452     -0.002689     -0.000359
      1.78291     -0.39486      4.86266         0.003405     -0.001262      0.000010
     -2.12510      1.09373     12.19474         0.000168      0.002765     -0.000840
      2.04713     -1.32065     12.15332        -0.002552     -0.001530     -0.000552
     -1.78180      5.88363      7.25189        -0.004442     -0.003952      0.000064
      3.35725      1.16355      3.36994        -0.001462     -0.003269     -0.005228
      3.65899      0.89330      6.61743        -0.002430     -0.000878      0.003586
      4.48885      3.40581      6.94044        -0.003967     -0.000061     -0.001532
     -4.65414     -1.82152      8.16534        -0.004298     -0.001649     -0.000377
     -1.91922     -0.23165      8.19213        -0.005108      0.002401     -0.000426
     -1.90736     -0.28256     11.34597        -0.003299      0.003982     -0.001573
     -0.70194      5.03914      6.39423        -0.004188     -0.000924     -0.001535
     -0.59347      1.93088      6.48822        -0.003943     -0.001220     -0.000485
     -0.55854      1.96607      3.31429        -0.002698      0.000018     -0.000816
      0.69524     -1.93015      8.20399        -0.007285     -0.000043     -0.000386
      0.72474     -1.92553     11.41143        -0.006138      0.000186     -0.000610
      0.83121     -5.00923      8.30919        -0.005437     -0.000961     -0.002108
      2.02504      0.23817      3.39542        -0.003091     -0.004204     -0.002360
      4.88812      1.87816      6.46622        -0.005758     -0.000613      0.000618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89024891 eV

  ML energy  without entropy=     -320.89024891  ML energy(sigma->0) =     -320.89024891

      MLFF:  cpu time      0.0101: real time      0.0202
     LOOP+:  cpu time      0.0101: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.46753759 E(eV): -.32089025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1891  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31225   -14.19307   -13.86975     0.70762    -0.64651    -0.75762
  in kB     -28.50039   -28.26307   -27.61923     1.40910    -1.28742    -1.50868
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.500     -28.263     -27.619       1.409      -1.287      -1.509
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08042      0.23347      6.50990        -0.002681     -0.003364      0.001601
      0.71452     -3.89631      4.83726         0.027626      0.002634      0.001463
      1.90267     -3.18633      4.85034         0.028375      0.000906      0.010872
      1.70381     -2.03407      4.86091         0.005965      0.000274      0.001255
     -1.52709      3.44028      8.81097         0.009105      0.000010      0.004022
      2.45471     -3.44998      5.76615         0.004842      0.001122      0.004304
     -1.10838      5.15463      4.83244        -0.004229     -0.003449     -0.000501
     -4.24531     -3.35679      7.81907         0.000116     -0.000283     -0.001068
     -3.38978     -0.84318      7.88684        -0.003251      0.000937      0.002551
     -1.80158      0.17552      9.77872         0.000872      0.002282     -0.000685
     -1.79909      1.37485      2.46464        -0.002033      0.001410     -0.000537
     -1.77365      1.14336      7.32968        -0.004042      0.001299     -0.000780
     -0.91381      1.81950      4.89484        -0.001847      0.001170     -0.000364
     -0.78823      3.50678      6.93937         0.004045     -0.000362      0.000465
     -0.77879     -1.31892      7.80050        -0.003204      0.001363     -0.001012
     -0.56277     -1.02513     11.86443        -0.003471     -0.000038      0.000404
     -0.28489     -4.44950      4.76171         0.033329      0.010804     -0.006867
      0.65713     -3.50166      7.71225        -0.004551     -0.000109      0.001008
      0.80743      5.59378      6.64491        -0.004257      0.005225     -0.002379
      0.77175      1.13750      2.91044        -0.002567     -0.002419      0.001033
      0.89077     -1.82420      9.80965        -0.004066      0.001598     -0.000314
      0.85944      1.41894      6.88533        -0.003937     -0.004777      0.000639
      1.44938     -4.95708      9.80366        -0.005347     -0.002399     -0.000293
      1.89735     -1.20890      7.45701        -0.002444     -0.002674     -0.000349
      1.78296     -0.39488      4.86266         0.003398     -0.001263      0.000012
     -2.12510      1.09378     12.19472         0.000170      0.002756     -0.000834
      2.04709     -1.32067     12.15331        -0.002541     -0.001524     -0.000557
     -1.78187      5.88356      7.25190        -0.004434     -0.003938      0.000064
      3.35722      1.16349      3.36985        -0.001458     -0.003259     -0.005215
      3.65895      0.89328      6.61749        -0.002423     -0.000875      0.003580
      4.48878      3.40581      6.94041        -0.003952     -0.000061     -0.001518
     -4.65418     -1.82154      8.16534        -0.004284     -0.001636     -0.000374
     -1.91927     -0.23162      8.19213        -0.005087      0.002392     -0.000420
     -1.90739     -0.28253     11.34595        -0.003285      0.003966     -0.001559
     -0.70197      5.03913      6.39422        -0.004181     -0.000912     -0.001530
     -0.59351      1.93087      6.48821        -0.003936     -0.001209     -0.000484
     -0.55857      1.96607      3.31428        -0.002696      0.000022     -0.000807
      0.69517     -1.93015      8.20399        -0.007268     -0.000046     -0.000388
      0.72468     -1.92553     11.41143        -0.006121      0.000182     -0.000604
      0.83116     -5.00924      8.30917        -0.005422     -0.000956     -0.002107
      2.02501      0.23813      3.39540        -0.003083     -0.004191     -0.002346
      4.88806      1.87815      6.46623        -0.005743     -0.000609      0.000618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89033336 eV

  ML energy  without entropy=     -320.89033336  ML energy(sigma->0) =     -320.89033336

      MLFF:  cpu time      0.0102: real time      0.0181
     LOOP+:  cpu time      0.0102: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.46917343 E(eV): -.32089033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1892  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31236   -14.19269   -13.86976     0.70788    -0.64597    -0.75798
  in kB     -28.50061   -28.26232   -27.61925     1.40963    -1.28634    -1.50940
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.500     -28.262     -27.619       1.410      -1.286      -1.509
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08039      0.23344      6.50992        -0.002674     -0.003352      0.001598
      0.71512     -3.89625      4.83729         0.027555      0.002609      0.001439
      1.90328     -3.18631      4.85058         0.028291      0.000902      0.010831
      1.70434     -2.03405      4.86102         0.005944      0.000272      0.001249
     -1.52629      3.44028      8.81132         0.009082      0.000012      0.004010
      2.45514     -3.44989      5.76652         0.004825      0.001120      0.004290
     -1.10845      5.15457      4.83243        -0.004218     -0.003427     -0.000500
     -4.24531     -3.35679      7.81905         0.000115     -0.000279     -0.001056
     -3.38984     -0.84316      7.88688        -0.003240      0.000938      0.002545
     -1.80157      0.17556      9.77871         0.000878      0.002265     -0.000679
     -1.79912      1.37487      2.46463        -0.002024      0.001407     -0.000541
     -1.77372      1.14338      7.32967        -0.004025      0.001300     -0.000766
     -0.91384      1.81952      4.89484        -0.001856      0.001166     -0.000361
     -0.78816      3.50677      6.93938         0.004028     -0.000356      0.000460
     -0.77884     -1.31890      7.80048        -0.003195      0.001359     -0.001016
     -0.56283     -1.02513     11.86444        -0.003461     -0.000042      0.000413
     -0.28434     -4.44932      4.76160         0.033258      0.010733     -0.006880
      0.65706     -3.50167      7.71226        -0.004535     -0.000109      0.000996
      0.80736      5.59387      6.64487        -0.004250      0.005211     -0.002367
      0.77171      1.13746      2.91045        -0.002560     -0.002408      0.001041
      0.89070     -1.82417      9.80964        -0.004068      0.001585     -0.000312
      0.85938      1.41886      6.88534        -0.003924     -0.004756      0.000626
      1.44930     -4.95712      9.80366        -0.005338     -0.002387     -0.000293
      1.89731     -1.20894      7.45701        -0.002437     -0.002660     -0.000338
      1.78302     -0.39490      4.86266         0.003390     -0.001263      0.000015
     -2.12510      1.09382     12.19471         0.000172      0.002746     -0.000829
      2.04705     -1.32070     12.15330        -0.002530     -0.001518     -0.000562
     -1.78194      5.88350      7.25190        -0.004426     -0.003924      0.000065
      3.35720      1.16344      3.36977        -0.001454     -0.003250     -0.005203
      3.65891      0.89327      6.61755        -0.002417     -0.000871      0.003574
      4.48872      3.40580      6.94039        -0.003937     -0.000061     -0.001505
     -4.65422     -1.82155      8.16534        -0.004271     -0.001622     -0.000372
     -1.91931     -0.23160      8.19212        -0.005067      0.002384     -0.000414
     -1.90742     -0.28249     11.34594        -0.003270      0.003951     -0.001546
     -0.70201      5.03912      6.39421        -0.004174     -0.000900     -0.001525
     -0.59354      1.93086      6.48821        -0.003930     -0.001199     -0.000483
     -0.55859      1.96607      3.31428        -0.002694      0.000025     -0.000797
      0.69511     -1.93015      8.20399        -0.007250     -0.000048     -0.000389
      0.72463     -1.92553     11.41142        -0.006104      0.000179     -0.000597
      0.83111     -5.00925      8.30915        -0.005408     -0.000950     -0.002106
      2.02498      0.23809      3.39538        -0.003076     -0.004177     -0.002331
      4.88801      1.87815      6.46624        -0.005728     -0.000605      0.000618
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89041756 eV

  ML energy  without entropy=     -320.89041756  ML energy(sigma->0) =     -320.89041756

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.47080888 E(eV): -.32089042E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1893  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31247   -14.19231   -13.86978     0.70815    -0.64543    -0.75835
  in kB     -28.50083   -28.26156   -27.61929     1.41015    -1.28527    -1.51012
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.500     -28.262     -27.619       1.410      -1.285      -1.510
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08036      0.23341      6.50993        -0.002668     -0.003340      0.001594
      0.71573     -3.89619      4.83733         0.027485      0.002585      0.001414
      1.90390     -3.18629      4.85081         0.028207      0.000898      0.010791
      1.70486     -2.03402      4.86113         0.005924      0.000269      0.001244
     -1.52550      3.44028      8.81167         0.009059      0.000013      0.003998
      2.45556     -3.44979      5.76690         0.004809      0.001118      0.004277
     -1.10852      5.15451      4.83242        -0.004207     -0.003405     -0.000499
     -4.24531     -3.35680      7.81903         0.000114     -0.000276     -0.001045
     -3.38989     -0.84315      7.88692        -0.003229      0.000939      0.002538
     -1.80155      0.17560      9.77870         0.000885      0.002248     -0.000672
     -1.79916      1.37490      2.46463        -0.002014      0.001404     -0.000545
     -1.77378      1.14340      7.32966        -0.004009      0.001301     -0.000753
     -0.91386      1.81954      4.89483        -0.001865      0.001161     -0.000358
     -0.78809      3.50677      6.93939         0.004011     -0.000350      0.000455
     -0.77889     -1.31887      7.80047        -0.003186      0.001355     -0.001021
     -0.56289     -1.02513     11.86445        -0.003450     -0.000046      0.000422
     -0.28380     -4.44914      4.76149         0.033186      0.010663     -0.006892
      0.65698     -3.50167      7.71228        -0.004519     -0.000108      0.000985
      0.80729      5.59396      6.64483        -0.004243      0.005196     -0.002355
      0.77167      1.13742      2.91047        -0.002553     -0.002397      0.001048
      0.89064     -1.82415      9.80964        -0.004070      0.001573     -0.000310
      0.85931      1.41878      6.88535        -0.003912     -0.004734      0.000613
      1.44921     -4.95716      9.80365        -0.005329     -0.002374     -0.000292
      1.89727     -1.20899      7.45700        -0.002430     -0.002645     -0.000328
      1.78307     -0.39492      4.86266         0.003383     -0.001263      0.000017
     -2.12509      1.09387     12.19469         0.000174      0.002737     -0.000824
      2.04700     -1.32073     12.15330        -0.002520     -0.001513     -0.000567
     -1.78201      5.88343      7.25190        -0.004418     -0.003910      0.000065
      3.35718      1.16339      3.36968        -0.001449     -0.003241     -0.005191
      3.65887      0.89325      6.61760        -0.002410     -0.000867      0.003568
      4.48865      3.40580      6.94036        -0.003922     -0.000062     -0.001492
     -4.65426     -1.82157      8.16533        -0.004257     -0.001609     -0.000370
     -1.91936     -0.23158      8.19212        -0.005046      0.002376     -0.000408
     -1.90745     -0.28245     11.34592        -0.003256      0.003936     -0.001533
     -0.70205      5.03911      6.39419        -0.004166     -0.000888     -0.001520
     -0.59358      1.93085      6.48820        -0.003923     -0.001188     -0.000483
     -0.55861      1.96607      3.31427        -0.002692      0.000029     -0.000788
      0.69504     -1.93015      8.20398        -0.007233     -0.000050     -0.000391
      0.72457     -1.92552     11.41142        -0.006088      0.000175     -0.000591
      0.83106     -5.00926      8.30913        -0.005393     -0.000945     -0.002105
      2.02495      0.23805      3.39535        -0.003068     -0.004164     -0.002317
      4.88796      1.87814      6.46624        -0.005713     -0.000602      0.000619
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89050152 eV

  ML energy  without entropy=     -320.89050152  ML energy(sigma->0) =     -320.89050152

      MLFF:  cpu time      0.0104: real time      0.0143
     LOOP+:  cpu time      0.0104: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.47244394 E(eV): -.32089050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1894  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31258   -14.19194   -13.86980     0.70840    -0.64489    -0.75871
  in kB     -28.50105   -28.26081   -27.61934     1.41066    -1.28419    -1.51083
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.501     -28.261     -27.619       1.411      -1.284      -1.511
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08034      0.23337      6.50995        -0.002662     -0.003328      0.001591
      0.71633     -3.89613      4.83736         0.027414      0.002561      0.001390
      1.90452     -3.18627      4.85105         0.028124      0.000894      0.010750
      1.70538     -2.03400      4.86124         0.005904      0.000267      0.001238
     -1.52470      3.44028      8.81202         0.009035      0.000015      0.003987
      2.45598     -3.44969      5.76728         0.004792      0.001116      0.004263
     -1.10859      5.15446      4.83241        -0.004196     -0.003384     -0.000497
     -4.24531     -3.35680      7.81901         0.000113     -0.000272     -0.001033
     -3.38994     -0.84313      7.88696        -0.003218      0.000940      0.002532
     -1.80154      0.17564      9.77869         0.000892      0.002231     -0.000665
     -1.79919      1.37492      2.46462        -0.002004      0.001401     -0.000549
     -1.77385      1.14342      7.32964        -0.003992      0.001302     -0.000740
     -0.91389      1.81956      4.89482        -0.001874      0.001157     -0.000355
     -0.78803      3.50676      6.93940         0.003995     -0.000345      0.000450
     -0.77894     -1.31885      7.80045        -0.003176      0.001351     -0.001026
     -0.56294     -1.02513     11.86445        -0.003440     -0.000050      0.000431
     -0.28326     -4.44896      4.76138         0.033114      0.010593     -0.006905
      0.65691     -3.50167      7.71230        -0.004503     -0.000108      0.000974
      0.80722      5.59404      6.64479        -0.004236      0.005181     -0.002342
      0.77162      1.13738      2.91049        -0.002547     -0.002386      0.001055
      0.89057     -1.82412      9.80963        -0.004072      0.001560     -0.000309
      0.85925      1.41870      6.88537        -0.003899     -0.004713      0.000600
      1.44912     -4.95720      9.80365        -0.005320     -0.002361     -0.000292
      1.89723     -1.20903      7.45699        -0.002423     -0.002631     -0.000317
      1.78313     -0.39494      4.86266         0.003376     -0.001263      0.000020
     -2.12509      1.09391     12.19468         0.000176      0.002727     -0.000819
      2.04696     -1.32075     12.15329        -0.002509     -0.001507     -0.000573
     -1.78208      5.88337      7.25190        -0.004409     -0.003897      0.000066
      3.35715      1.16333      3.36960        -0.001445     -0.003231     -0.005179
      3.65883      0.89324      6.61766        -0.002404     -0.000863      0.003563
      4.48859      3.40580      6.94034        -0.003907     -0.000062     -0.001478
     -4.65430     -1.82159      8.16533        -0.004243     -0.001596     -0.000368
     -1.91941     -0.23156      8.19211        -0.005025      0.002367     -0.000402
     -1.90748     -0.28241     11.34591        -0.003241      0.003921     -0.001520
     -0.70209      5.03910      6.39418        -0.004159     -0.000876     -0.001515
     -0.59362      1.93083      6.48820        -0.003916     -0.001177     -0.000482
     -0.55864      1.96607      3.31426        -0.002690      0.000032     -0.000778
      0.69497     -1.93015      8.20398        -0.007215     -0.000052     -0.000393
      0.72451     -1.92552     11.41141        -0.006071      0.000171     -0.000585
      0.83101     -5.00927      8.30911        -0.005379     -0.000939     -0.002103
      2.02492      0.23801      3.39533        -0.003060     -0.004150     -0.002303
      4.88790      1.87814      6.46625        -0.005698     -0.000598      0.000619
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89058523 eV

  ML energy  without entropy=     -320.89058523  ML energy(sigma->0) =     -320.89058523

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.47407861 E(eV): -.32089059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1895  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31269   -14.19156   -13.86983     0.70866    -0.64435    -0.75907
  in kB     -28.50128   -28.26006   -27.61940     1.41117    -1.28311    -1.51155
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.501     -28.260     -27.619       1.411      -1.283      -1.511
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08031      0.23334      6.50996        -0.002655     -0.003316      0.001587
      0.71693     -3.89608      4.83739         0.027342      0.002537      0.001366
      1.90514     -3.18625      4.85129         0.028041      0.000891      0.010709
      1.70590     -2.03397      4.86135         0.005884      0.000265      0.001232
     -1.52391      3.44028      8.81237         0.009012      0.000017      0.003976
      2.45641     -3.44959      5.76765         0.004776      0.001114      0.004249
     -1.10866      5.15440      4.83241        -0.004185     -0.003362     -0.000496
     -4.24531     -3.35681      7.81900         0.000113     -0.000269     -0.001022
     -3.39000     -0.84312      7.88700        -0.003207      0.000942      0.002526
     -1.80153      0.17567      9.77867         0.000898      0.002215     -0.000659
     -1.79922      1.37494      2.46461        -0.001995      0.001397     -0.000552
     -1.77391      1.14344      7.32963        -0.003975      0.001303     -0.000727
     -0.91392      1.81958      4.89482        -0.001883      0.001152     -0.000352
     -0.78796      3.50676      6.93940         0.003978     -0.000340      0.000444
     -0.77900     -1.31883      7.80044        -0.003167      0.001346     -0.001031
     -0.56300     -1.02513     11.86446        -0.003430     -0.000054      0.000440
     -0.28271     -4.44878      4.76127         0.033042      0.010524     -0.006917
      0.65683     -3.50167      7.71231        -0.004487     -0.000108      0.000963
      0.80715      5.59413      6.64476        -0.004229      0.005167     -0.002330
      0.77158      1.13734      2.91050        -0.002540     -0.002375      0.001063
      0.89051     -1.82409      9.80963        -0.004074      0.001548     -0.000307
      0.85919      1.41862      6.88538        -0.003886     -0.004691      0.000587
      1.44904     -4.95724      9.80364        -0.005311     -0.002348     -0.000291
      1.89719     -1.20907      7.45699        -0.002416     -0.002616     -0.000307
      1.78318     -0.39497      4.86266         0.003369     -0.001264      0.000022
     -2.12509      1.09396     12.19467         0.000178      0.002718     -0.000814
      2.04692     -1.32078     12.15328        -0.002499     -0.001502     -0.000578
     -1.78216      5.88331      7.25190        -0.004401     -0.003883      0.000066
      3.35713      1.16328      3.36951        -0.001441     -0.003222     -0.005166
      3.65879      0.89322      6.61772        -0.002397     -0.000859      0.003557
      4.48852      3.40580      6.94031        -0.003893     -0.000062     -0.001465
     -4.65434     -1.82160      8.16533        -0.004230     -0.001583     -0.000365
     -1.91946     -0.23153      8.19211        -0.005005      0.002359     -0.000396
     -1.90751     -0.28238     11.34589        -0.003227      0.003906     -0.001507
     -0.70213      5.03909      6.39416        -0.004153     -0.000865     -0.001511
     -0.59365      1.93082      6.48819        -0.003909     -0.001167     -0.000481
     -0.55866      1.96607      3.31425        -0.002688      0.000036     -0.000769
      0.69490     -1.93015      8.20398        -0.007197     -0.000055     -0.000395
      0.72446     -1.92552     11.41140        -0.006054      0.000168     -0.000579
      0.83096     -5.00928      8.30909        -0.005364     -0.000933     -0.002102
      2.02489      0.23797      3.39531        -0.003052     -0.004137     -0.002289
      4.88785      1.87813      6.46625        -0.005683     -0.000594      0.000619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89066868 eV

  ML energy  without entropy=     -320.89066868  ML energy(sigma->0) =     -320.89066868

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.47571289 E(eV): -.32089067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1896  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31281   -14.19119   -13.86987     0.70891    -0.64381    -0.75943
  in kB     -28.50150   -28.25931   -27.61947     1.41167    -1.28203    -1.51227
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.501     -28.259     -27.619       1.412      -1.282      -1.512
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08029      0.23331      6.50998        -0.002649     -0.003304      0.001584
      0.71753     -3.89602      4.83743         0.027271      0.002514      0.001341
      1.90576     -3.18623      4.85153         0.027958      0.000887      0.010669
      1.70642     -2.03395      4.86146         0.005864      0.000264      0.001226
     -1.52311      3.44028      8.81272         0.008988      0.000018      0.003964
      2.45683     -3.44950      5.76803         0.004759      0.001112      0.004236
     -1.10873      5.15434      4.83240        -0.004174     -0.003341     -0.000495
     -4.24530     -3.35681      7.81898         0.000112     -0.000265     -0.001010
     -3.39005     -0.84310      7.88705        -0.003196      0.000943      0.002519
     -1.80151      0.17571      9.77866         0.000905      0.002198     -0.000652
     -1.79926      1.37497      2.46460        -0.001985      0.001394     -0.000556
     -1.77398      1.14346      7.32962        -0.003959      0.001304     -0.000713
     -0.91395      1.81960      4.89481        -0.001892      0.001148     -0.000350
     -0.78790      3.50675      6.93941         0.003962     -0.000334      0.000439
     -0.77905     -1.31881      7.80042        -0.003158      0.001342     -0.001036
     -0.56306     -1.02513     11.86446        -0.003420     -0.000058      0.000449
     -0.28217     -4.44861      4.76116         0.032969      0.010455     -0.006930
      0.65676     -3.50167      7.71233        -0.004471     -0.000107      0.000952
      0.80708      5.59421      6.64472        -0.004220      0.005153     -0.002318
      0.77154      1.13730      2.91052        -0.002533     -0.002364      0.001070
      0.89044     -1.82407      9.80962        -0.004076      0.001535     -0.000305
      0.85912      1.41854      6.88539        -0.003874     -0.004670      0.000575
      1.44895     -4.95728      9.80364        -0.005302     -0.002336     -0.000291
      1.89715     -1.20912      7.45698        -0.002409     -0.002602     -0.000296
      1.78324     -0.39499      4.86266         0.003361     -0.001264      0.000025
     -2.12509      1.09401     12.19465         0.000180      0.002708     -0.000809
      2.04688     -1.32080     12.15327        -0.002489     -0.001496     -0.000582
     -1.78223      5.88324      7.25190        -0.004393     -0.003868      0.000067
      3.35710      1.16323      3.36943        -0.001436     -0.003212     -0.005154
      3.65875      0.89321      6.61778        -0.002390     -0.000855      0.003551
      4.48846      3.40580      6.94029        -0.003878     -0.000062     -0.001452
     -4.65438     -1.82162      8.16532        -0.004216     -0.001571     -0.000363
     -1.91950     -0.23151      8.19211        -0.004984      0.002350     -0.000390
     -1.90754     -0.28234     11.34588        -0.003213      0.003890     -0.001495
     -0.70217      5.03909      6.39415        -0.004146     -0.000853     -0.001506
     -0.59369      1.93081      6.48819        -0.003902     -0.001156     -0.000480
     -0.55869      1.96607      3.31424        -0.002686      0.000039     -0.000759
      0.69484     -1.93015      8.20397        -0.007180     -0.000057     -0.000396
      0.72440     -1.92552     11.41140        -0.006037      0.000164     -0.000573
      0.83091     -5.00929      8.30907        -0.005350     -0.000928     -0.002101
      2.02486      0.23793      3.39529        -0.003044     -0.004124     -0.002274
      4.88779      1.87812      6.46626        -0.005668     -0.000591      0.000620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89075189 eV

  ML energy  without entropy=     -320.89075189  ML energy(sigma->0) =     -320.89075189

      MLFF:  cpu time      0.0104: real time      0.0160
     LOOP+:  cpu time      0.0104: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.47734679 E(eV): -.32089075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1897  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31294   -14.19081   -13.86991     0.70916    -0.64327    -0.75978
  in kB     -28.50177   -28.25857   -27.61955     1.41216    -1.28095    -1.51297
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.501     -28.259     -27.620       1.412      -1.281      -1.513
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08026      0.23328      6.51000        -0.002642     -0.003293      0.001581
      0.71813     -3.89596      4.83746         0.027198      0.002490      0.001318
      1.90638     -3.18622      4.85176         0.027875      0.000883      0.010629
      1.70694     -2.03392      4.86157         0.005844      0.000262      0.001220
     -1.52232      3.44028      8.81307         0.008965      0.000020      0.003953
      2.45725     -3.44940      5.76840         0.004743      0.001110      0.004222
     -1.10879      5.15429      4.83239        -0.004163     -0.003319     -0.000494
     -4.24530     -3.35682      7.81896         0.000111     -0.000262     -0.000999
     -3.39010     -0.84309      7.88709        -0.003185      0.000944      0.002513
     -1.80150      0.17575      9.77865         0.000911      0.002182     -0.000646
     -1.79929      1.37499      2.46459        -0.001976      0.001391     -0.000560
     -1.77405      1.14348      7.32960        -0.003943      0.001304     -0.000700
     -0.91398      1.81962      4.89481        -0.001901      0.001143     -0.000347
     -0.78783      3.50674      6.93942         0.003945     -0.000329      0.000434
     -0.77910     -1.31879      7.80040        -0.003149      0.001338     -0.001040
     -0.56311     -1.02513     11.86447        -0.003410     -0.000062      0.000458
     -0.28162     -4.44843      4.76105         0.032897      0.010387     -0.006942
      0.65668     -3.50167      7.71235        -0.004455     -0.000107      0.000941
      0.80701      5.59430      6.64468        -0.004210      0.005139     -0.002306
      0.77150      1.13726      2.91054        -0.002526     -0.002353      0.001078
      0.89037     -1.82404      9.80961        -0.004078      0.001523     -0.000304
      0.85906      1.41846      6.88540        -0.003861     -0.004648      0.000562
      1.44886     -4.95732      9.80363        -0.005293     -0.002323     -0.000291
      1.89711     -1.20916      7.45698        -0.002402     -0.002587     -0.000286
      1.78329     -0.39501      4.86266         0.003354     -0.001264      0.000027
     -2.12508      1.09405     12.19464         0.000182      0.002699     -0.000803
      2.04684     -1.32083     12.15326        -0.002478     -0.001491     -0.000587
     -1.78230      5.88318      7.25190        -0.004384     -0.003854      0.000068
      3.35708      1.16317      3.36934        -0.001432     -0.003203     -0.005141
      3.65871      0.89320      6.61784        -0.002383     -0.000852      0.003545
      4.48839      3.40580      6.94026        -0.003863     -0.000063     -0.001439
     -4.65442     -1.82163      8.16532        -0.004203     -0.001558     -0.000361
     -1.91955     -0.23149      8.19210        -0.004964      0.002342     -0.000384
     -1.90757     -0.28230     11.34586        -0.003199      0.003874     -0.001482
     -0.70221      5.03908      6.39413        -0.004140     -0.000842     -0.001501
     -0.59373      1.93080      6.48818        -0.003896     -0.001145     -0.000480
     -0.55872      1.96607      3.31424        -0.002684      0.000043     -0.000749
      0.69477     -1.93015      8.20397        -0.007162     -0.000059     -0.000398
      0.72434     -1.92552     11.41139        -0.006021      0.000160     -0.000567
      0.83086     -5.00930      8.30906        -0.005336     -0.000922     -0.002099
      2.02483      0.23790      3.39527        -0.003036     -0.004110     -0.002260
      4.88774      1.87812      6.46626        -0.005650     -0.000587      0.000619
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89083485 eV

  ML energy  without entropy=     -320.89083485  ML energy(sigma->0) =     -320.89083485

      MLFF:  cpu time      0.0133: real time      0.0185
     LOOP+:  cpu time      0.0133: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.47898031 E(eV): -.32089083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1898  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31306   -14.19044   -13.86996     0.70940    -0.64272    -0.76014
  in kB     -28.50200   -28.25783   -27.61964     1.41265    -1.27987    -1.51369
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.502     -28.258     -27.620       1.413      -1.280      -1.514
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08023      0.23324      6.51001        -0.002635     -0.003281      0.001577
      0.71874     -3.89590      4.83749         0.027128      0.002468      0.001294
      1.90700     -3.18620      4.85200         0.027792      0.000879      0.010590
      1.70746     -2.03390      4.86168         0.005824      0.000260      0.001214
     -1.52153      3.44028      8.81343         0.008942      0.000021      0.003941
      2.45768     -3.44930      5.76878         0.004727      0.001109      0.004208
     -1.10886      5.15423      4.83238        -0.004152     -0.003298     -0.000493
     -4.24530     -3.35682      7.81894         0.000110     -0.000258     -0.000987
     -3.39016     -0.84307      7.88713        -0.003174      0.000945      0.002506
     -1.80148      0.17579      9.77864         0.000917      0.002165     -0.000641
     -1.79932      1.37501      2.46458        -0.001966      0.001387     -0.000564
     -1.77411      1.14350      7.32959        -0.003926      0.001305     -0.000687
     -0.91401      1.81963      4.89480        -0.001910      0.001139     -0.000344
     -0.78776      3.50674      6.93943         0.003928     -0.000324      0.000429
     -0.77915     -1.31876      7.80039        -0.003139      0.001334     -0.001045
     -0.56317     -1.02513     11.86448        -0.003400     -0.000066      0.000467
     -0.28108     -4.44825      4.76094         0.032823      0.010319     -0.006954
      0.65661     -3.50168      7.71236        -0.004439     -0.000106      0.000930
      0.80694      5.59438      6.64464        -0.004199      0.005126     -0.002294
      0.77146      1.13722      2.91055        -0.002519     -0.002343      0.001085
      0.89031     -1.82401      9.80961        -0.004080      0.001511     -0.000302
      0.85899      1.41839      6.88541        -0.003848     -0.004627      0.000549
      1.44877     -4.95736      9.80363        -0.005284     -0.002310     -0.000290
      1.89707     -1.20921      7.45697        -0.002395     -0.002572     -0.000276
      1.78335     -0.39503      4.86266         0.003347     -0.001265      0.000030
     -2.12508      1.09410     12.19463         0.000184      0.002689     -0.000798
      2.04680     -1.32085     12.15325        -0.002468     -0.001485     -0.000592
     -1.78237      5.88311      7.25190        -0.004376     -0.003840      0.000068
      3.35706      1.16312      3.36926        -0.001428     -0.003193     -0.005129
      3.65867      0.89318      6.61790        -0.002376     -0.000848      0.003539
      4.48833      3.40580      6.94024        -0.003849     -0.000063     -0.001426
     -4.65446     -1.82165      8.16532        -0.004190     -0.001545     -0.000359
     -1.91960     -0.23147      8.19210        -0.004944      0.002333     -0.000378
     -1.90760     -0.28227     11.34585        -0.003186      0.003857     -0.001468
     -0.70225      5.03907      6.39412        -0.004134     -0.000831     -0.001497
     -0.59376      1.93079      6.48818        -0.003889     -0.001134     -0.000479
     -0.55874      1.96607      3.31423        -0.002682      0.000046     -0.000740
      0.69470     -1.93015      8.20397        -0.007144     -0.000062     -0.000400
      0.72429     -1.92552     11.41139        -0.006004      0.000156     -0.000561
      0.83081     -5.00931      8.30904        -0.005321     -0.000917     -0.002098
      2.02481      0.23786      3.39524        -0.003028     -0.004097     -0.002246
      4.88769      1.87811      6.46627        -0.005635     -0.000583      0.000620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89091757 eV

  ML energy  without entropy=     -320.89091757  ML energy(sigma->0) =     -320.89091757

      MLFF:  cpu time      0.0161: real time      0.0200
     LOOP+:  cpu time      0.0161: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.48061343 E(eV): -.32089092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1899  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31317   -14.19007   -13.87001     0.70965    -0.64218    -0.76050
  in kB     -28.50223   -28.25709   -27.61974     1.41314    -1.27880    -1.51441
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.502     -28.257     -27.620       1.413      -1.279      -1.514
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08021      0.23321      6.51003        -0.002629     -0.003269      0.001574
      0.71934     -3.89585      4.83752         0.027058      0.002446      0.001270
      1.90762     -3.18618      4.85224         0.027709      0.000876      0.010550
      1.70798     -2.03388      4.86179         0.005805      0.000258      0.001209
     -1.52073      3.44028      8.81378         0.008919      0.000022      0.003929
      2.45810     -3.44920      5.76916         0.004711      0.001107      0.004195
     -1.10893      5.15417      4.83237        -0.004141     -0.003277     -0.000492
     -4.24530     -3.35683      7.81893         0.000110     -0.000255     -0.000976
     -3.39021     -0.84305      7.88717        -0.003164      0.000946      0.002500
     -1.80147      0.17582      9.77863         0.000924      0.002149     -0.000635
     -1.79936      1.37504      2.46457        -0.001956      0.001384     -0.000567
     -1.77418      1.14353      7.32958        -0.003910      0.001305     -0.000674
     -0.91404      1.81965      4.89480        -0.001919      0.001134     -0.000342
     -0.78770      3.50673      6.93943         0.003912     -0.000320      0.000424
     -0.77921     -1.31874      7.80037        -0.003130      0.001329     -0.001049
     -0.56323     -1.02513     11.86449        -0.003391     -0.000069      0.000475
     -0.28053     -4.44808      4.76082         0.032749      0.010252     -0.006966
      0.65653     -3.50168      7.71238        -0.004423     -0.000106      0.000920
      0.80687      5.59447      6.64460        -0.004188      0.005114     -0.002282
      0.77141      1.13718      2.91057        -0.002513     -0.002332      0.001093
      0.89024     -1.82399      9.80960        -0.004081      0.001498     -0.000301
      0.85893      1.41831      6.88542        -0.003836     -0.004606      0.000537
      1.44869     -4.95740      9.80362        -0.005274     -0.002297     -0.000290
      1.89703     -1.20925      7.45696        -0.002388     -0.002558     -0.000265
      1.78341     -0.39505      4.86266         0.003340     -0.001265      0.000032
     -2.12508      1.09414     12.19461         0.000185      0.002680     -0.000793
      2.04675     -1.32087     12.15324        -0.002456     -0.001480     -0.000596
     -1.78245      5.88305      7.25190        -0.004368     -0.003826      0.000069
      3.35703      1.16307      3.36917        -0.001424     -0.003184     -0.005116
      3.65863      0.89317      6.61795        -0.002370     -0.000844      0.003532
      4.48826      3.40580      6.94021        -0.003834     -0.000063     -0.001413
     -4.65450     -1.82166      8.16531        -0.004177     -0.001532     -0.000357
     -1.91965     -0.23145      8.19209        -0.004923      0.002324     -0.000373
     -1.90764     -0.28223     11.34583        -0.003174      0.003840     -0.001455
     -0.70228      5.03906      6.39411        -0.004129     -0.000820     -0.001492
     -0.59380      1.93078      6.48817        -0.003882     -0.001123     -0.000478
     -0.55877      1.96607      3.31422        -0.002680      0.000049     -0.000731
      0.69463     -1.93015      8.20396        -0.007126     -0.000064     -0.000401
      0.72423     -1.92551     11.41138        -0.005988      0.000152     -0.000555
      0.83076     -5.00932      8.30902        -0.005307     -0.000911     -0.002096
      2.02478      0.23782      3.39522        -0.003020     -0.004084     -0.002232
      4.88763      1.87811      6.46628        -0.005620     -0.000580      0.000620
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89100003 eV

  ML energy  without entropy=     -320.89100003  ML energy(sigma->0) =     -320.89100003

      MLFF:  cpu time      0.0149: real time      0.0153
     LOOP+:  cpu time      0.0149: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.48224618 E(eV): -.32089100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1900  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31329   -14.18970   -13.87006     0.70988    -0.64164    -0.76086
  in kB     -28.50246   -28.25636   -27.61985     1.41361    -1.27772    -1.51512
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.502     -28.256     -27.620       1.414      -1.278      -1.515
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08018      0.23318      6.51004        -0.002622     -0.003257      0.001571
      0.71994     -3.89579      4.83755         0.026987      0.002424      0.001246
      1.90823     -3.18616      4.85247         0.027626      0.000872      0.010511
      1.70850     -2.03385      4.86190         0.005785      0.000256      0.001203
     -1.51994      3.44028      8.81413         0.008896      0.000023      0.003917
      2.45852     -3.44910      5.76953         0.004694      0.001105      0.004182
     -1.10900      5.15412      4.83237        -0.004130     -0.003255     -0.000491
     -4.24530     -3.35683      7.81891         0.000109     -0.000251     -0.000965
     -3.39026     -0.84304      7.88721        -0.003153      0.000947      0.002493
     -1.80146      0.17586      9.77862         0.000930      0.002132     -0.000629
     -1.79939      1.37506      2.46456        -0.001947      0.001381     -0.000571
     -1.77425      1.14355      7.32957        -0.003893      0.001306     -0.000661
     -0.91408      1.81967      4.89479        -0.001928      0.001130     -0.000339
     -0.78763      3.50673      6.93944         0.003895     -0.000315      0.000419
     -0.77926     -1.31872      7.80035        -0.003121      0.001325     -0.001054
     -0.56328     -1.02514     11.86449        -0.003381     -0.000073      0.000484
     -0.27998     -4.44790      4.76071         0.032676      0.010185     -0.006979
      0.65646     -3.50168      7.71240        -0.004407     -0.000105      0.000909
      0.80680      5.59455      6.64456        -0.004177      0.005101     -0.002271
      0.77137      1.13714      2.91059        -0.002506     -0.002321      0.001100
      0.89017     -1.82396      9.80960        -0.004083      0.001486     -0.000299
      0.85886      1.41823      6.88543        -0.003823     -0.004585      0.000524
      1.44860     -4.95744      9.80362        -0.005265     -0.002285     -0.000290
      1.89699     -1.20929      7.45696        -0.002381     -0.002543     -0.000255
      1.78346     -0.39507      4.86266         0.003333     -0.001266      0.000035
     -2.12508      1.09419     12.19460         0.000187      0.002670     -0.000788
      2.04671     -1.32090     12.15323        -0.002445     -0.001474     -0.000600
     -1.78252      5.88298      7.25190        -0.004360     -0.003812      0.000070
      3.35701      1.16301      3.36909        -0.001420     -0.003174     -0.005103
      3.65859      0.89315      6.61801        -0.002363     -0.000840      0.003526
      4.48820      3.40580      6.94019        -0.003819     -0.000064     -0.001400
     -4.65454     -1.82168      8.16531        -0.004164     -0.001520     -0.000355
     -1.91969     -0.23142      8.19209        -0.004903      0.002316     -0.000367
     -1.90767     -0.28219     11.34582        -0.003162      0.003822     -0.001441
     -0.70232      5.03905      6.39409        -0.004123     -0.000809     -0.001488
     -0.59384      1.93077      6.48817        -0.003876     -0.001112     -0.000478
     -0.55879      1.96607      3.31421        -0.002678      0.000052     -0.000721
      0.69456     -1.93015      8.20396        -0.007109     -0.000066     -0.000403
      0.72417     -1.92551     11.41138        -0.005972      0.000148     -0.000549
      0.83070     -5.00932      8.30900        -0.005293     -0.000906     -0.002094
      2.02475      0.23778      3.39520        -0.003012     -0.004071     -0.002218
      4.88758      1.87810      6.46628        -0.005606     -0.000576      0.000620
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89108225 eV

  ML energy  without entropy=     -320.89108225  ML energy(sigma->0) =     -320.89108225

      MLFF:  cpu time      0.0206: real time      0.0208
     LOOP+:  cpu time      0.0206: real time      0.0208

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.48387854 E(eV): -.32089108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1901  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31341   -14.18933   -13.87012     0.71012    -0.64110    -0.76122
  in kB     -28.50270   -28.25563   -27.61997     1.41408    -1.27664    -1.51583
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.502     -28.256     -27.620       1.414      -1.277      -1.516
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08016      0.23315      6.51006        -0.002615     -0.003245      0.001567
      0.72054     -3.89573      4.83758         0.026916      0.002401      0.001222
      1.90885     -3.18614      4.85271         0.027544      0.000869      0.010471
      1.70902     -2.03383      4.86200         0.005766      0.000254      0.001197
     -1.51914      3.44028      8.81448         0.008872      0.000024      0.003906
      2.45894     -3.44901      5.76991         0.004678      0.001103      0.004168
     -1.10907      5.15406      4.83236        -0.004120     -0.003234     -0.000490
     -4.24529     -3.35683      7.81889         0.000108     -0.000248     -0.000954
     -3.39032     -0.84302      7.88725        -0.003142      0.000948      0.002487
     -1.80144      0.17590      9.77861         0.000936      0.002116     -0.000624
     -1.79942      1.37508      2.46456        -0.001937      0.001377     -0.000575
     -1.77431      1.14357      7.32955        -0.003877      0.001306     -0.000648
     -0.91411      1.81969      4.89478        -0.001937      0.001125     -0.000336
     -0.78757      3.50672      6.93945         0.003878     -0.000310      0.000413
     -0.77931     -1.31870      7.80034        -0.003112      0.001321     -0.001058
     -0.56334     -1.02514     11.86450        -0.003371     -0.000076      0.000492
     -0.27944     -4.44773      4.76059         0.032603      0.010120     -0.006990
      0.65639     -3.50168      7.71241        -0.004391     -0.000105      0.000898
      0.80673      5.59464      6.64452        -0.004165      0.005089     -0.002259
      0.77133      1.13711      2.91061        -0.002499     -0.002311      0.001108
      0.89011     -1.82394      9.80959        -0.004085      0.001474     -0.000298
      0.85880      1.41815      6.88544        -0.003810     -0.004563      0.000511
      1.44851     -4.95747      9.80361        -0.005256     -0.002272     -0.000290
      1.89695     -1.20934      7.45695        -0.002374     -0.002529     -0.000245
      1.78352     -0.39509      4.86266         0.003325     -0.001266      0.000037
     -2.12507      1.09423     12.19459         0.000189      0.002661     -0.000783
      2.04667     -1.32092     12.15322        -0.002434     -0.001469     -0.000604
     -1.78259      5.88292      7.25191        -0.004351     -0.003798      0.000071
      3.35698      1.16296      3.36900        -0.001415     -0.003165     -0.005090
      3.65855      0.89314      6.61807        -0.002356     -0.000837      0.003520
      4.48814      3.40580      6.94016        -0.003805     -0.000064     -0.001387
     -4.65458     -1.82169      8.16531        -0.004151     -0.001507     -0.000353
     -1.91974     -0.23140      8.19209        -0.004883      0.002307     -0.000362
     -1.90770     -0.28215     11.34580        -0.003150      0.003804     -0.001427
     -0.70236      5.03904      6.39408        -0.004116     -0.000799     -0.001483
     -0.59387      1.93076      6.48817        -0.003869     -0.001102     -0.000477
     -0.55882      1.96607      3.31421        -0.002675      0.000056     -0.000712
      0.69450     -1.93015      8.20395        -0.007091     -0.000068     -0.000404
      0.72411     -1.92551     11.41137        -0.005956      0.000144     -0.000543
      0.83065     -5.00933      8.30898        -0.005278     -0.000900     -0.002093
      2.02472      0.23774      3.39518        -0.003004     -0.004057     -0.002204
      4.88753      1.87810      6.46629        -0.005591     -0.000573      0.000620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89116422 eV

  ML energy  without entropy=     -320.89116422  ML energy(sigma->0) =     -320.89116422

      MLFF:  cpu time      0.0209: real time      0.0212
     LOOP+:  cpu time      0.0209: real time      0.0212

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.48551052 E(eV): -.32089116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1902  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31353   -14.18897   -13.87019     0.71035    -0.64056    -0.76158
  in kB     -28.50294   -28.25490   -27.62010     1.41454    -1.27556    -1.51655
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.503     -28.255     -27.620       1.415      -1.276      -1.516
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08013      0.23311      6.51007        -0.002608     -0.003233      0.001564
      0.72114     -3.89568      4.83761         0.026844      0.002379      0.001198
      1.90947     -3.18612      4.85295         0.027462      0.000866      0.010432
      1.70954     -2.03381      4.86211         0.005746      0.000252      0.001192
     -1.51835      3.44029      8.81483         0.008849      0.000025      0.003894
      2.45936     -3.44891      5.77028         0.004662      0.001101      0.004155
     -1.10914      5.15401      4.83235        -0.004109     -0.003213     -0.000489
     -4.24529     -3.35684      7.81888         0.000107     -0.000244     -0.000942
     -3.39037     -0.84301      7.88730        -0.003131      0.000949      0.002481
     -1.80143      0.17593      9.77860         0.000943      0.002100     -0.000618
     -1.79946      1.37511      2.46455        -0.001928      0.001374     -0.000579
     -1.77438      1.14359      7.32954        -0.003861      0.001307     -0.000635
     -0.91414      1.81971      4.89478        -0.001946      0.001120     -0.000333
     -0.78750      3.50672      6.93946         0.003861     -0.000305      0.000408
     -0.77936     -1.31867      7.80032        -0.003103      0.001316     -0.001063
     -0.56340     -1.02514     11.86451        -0.003361     -0.000080      0.000501
     -0.27889     -4.44755      4.76048         0.032530      0.010055     -0.007002
      0.65631     -3.50168      7.71243        -0.004375     -0.000104      0.000887
      0.80666      5.59472      6.64448        -0.004154      0.005076     -0.002248
      0.77129      1.13707      2.91062        -0.002492     -0.002301      0.001115
      0.89004     -1.82391      9.80959        -0.004086      0.001461     -0.000296
      0.85873      1.41808      6.88545        -0.003798     -0.004542      0.000498
      1.44842     -4.95751      9.80361        -0.005246     -0.002259     -0.000289
      1.89691     -1.20938      7.45695        -0.002367     -0.002514     -0.000234
      1.78357     -0.39511      4.86266         0.003318     -0.001267      0.000040
     -2.12507      1.09428     12.19457         0.000190      0.002652     -0.000778
      2.04663     -1.32095     12.15321        -0.002423     -0.001463     -0.000609
     -1.78266      5.88285      7.25191        -0.004343     -0.003784      0.000071
      3.35696      1.16291      3.36892        -0.001411     -0.003155     -0.005077
      3.65851      0.89313      6.61813        -0.002349     -0.000833      0.003514
      4.48807      3.40579      6.94014        -0.003790     -0.000064     -0.001374
     -4.65462     -1.82171      8.16530        -0.004138     -0.001495     -0.000351
     -1.91979     -0.23138      8.19208        -0.004863      0.002298     -0.000357
     -1.90773     -0.28212     11.34579        -0.003138      0.003786     -0.001414
     -0.70240      5.03904      6.39406        -0.004110     -0.000788     -0.001478
     -0.59391      1.93074      6.48816        -0.003862     -0.001091     -0.000477
     -0.55884      1.96607      3.31420        -0.002673      0.000059     -0.000702
      0.69443     -1.93015      8.20395        -0.007073     -0.000071     -0.000406
      0.72406     -1.92551     11.41137        -0.005940      0.000141     -0.000536
      0.83060     -5.00934      8.30896        -0.005264     -0.000894     -0.002091
      2.02469      0.23770      3.39516        -0.002996     -0.004044     -0.002190
      4.88747      1.87809      6.46629        -0.005575     -0.000570      0.000620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89124595 eV

  ML energy  without entropy=     -320.89124595  ML energy(sigma->0) =     -320.89124595

      MLFF:  cpu time      0.0156: real time      0.0160
     LOOP+:  cpu time      0.0156: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.48714212 E(eV): -.32089125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1903  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31365   -14.18860   -13.87026     0.71058    -0.64002    -0.76193
  in kB     -28.50319   -28.25417   -27.62024     1.41500    -1.27449    -1.51726
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.503     -28.254     -27.620       1.415      -1.274      -1.517
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08010      0.23308      6.51009        -0.002601     -0.003221      0.001561
      0.72175     -3.89562      4.83764         0.026772      0.002357      0.001175
      1.91009     -3.18610      4.85318         0.027380      0.000862      0.010393
      1.71006     -2.03378      4.86222         0.005727      0.000250      0.001186
     -1.51755      3.44029      8.81518         0.008825      0.000026      0.003883
      2.45978     -3.44881      5.77065         0.004646      0.001098      0.004142
     -1.10921      5.15395      4.83234        -0.004098     -0.003192     -0.000487
     -4.24529     -3.35684      7.81886         0.000106     -0.000241     -0.000931
     -3.39042     -0.84299      7.88734        -0.003121      0.000950      0.002474
     -1.80141      0.17597      9.77859         0.000949      0.002084     -0.000613
     -1.79949      1.37513      2.46454        -0.001918      0.001370     -0.000582
     -1.77444      1.14361      7.32953        -0.003844      0.001307     -0.000622
     -0.91417      1.81973      4.89477        -0.001954      0.001116     -0.000331
     -0.78743      3.50671      6.93946         0.003844     -0.000300      0.000403
     -0.77942     -1.31865      7.80030        -0.003093      0.001312     -0.001067
     -0.56346     -1.02514     11.86451        -0.003351     -0.000084      0.000509
     -0.27834     -4.44738      4.76037         0.032457      0.009991     -0.007014
      0.65624     -3.50169      7.71244        -0.004359     -0.000103      0.000876
      0.80659      5.59481      6.64445        -0.004143      0.005063     -0.002236
      0.77125      1.13703      2.91064        -0.002485     -0.002290      0.001123
      0.88997     -1.82389      9.80958        -0.004088      0.001449     -0.000294
      0.85867      1.41800      6.88546        -0.003785     -0.004521      0.000486
      1.44834     -4.95755      9.80360        -0.005237     -0.002247     -0.000289
      1.89687     -1.20942      7.45694        -0.002360     -0.002500     -0.000224
      1.78363     -0.39513      4.86266         0.003311     -0.001267      0.000042
     -2.12507      1.09432     12.19456         0.000192      0.002642     -0.000774
      2.04659     -1.32097     12.15320        -0.002412     -0.001458     -0.000613
     -1.78274      5.88279      7.25191        -0.004334     -0.003770      0.000072
      3.35694      1.16285      3.36883        -0.001407     -0.003145     -0.005064
      3.65847      0.89311      6.61819        -0.002342     -0.000830      0.003507
      4.48801      3.40579      6.94011        -0.003776     -0.000065     -0.001361
     -4.65466     -1.82172      8.16530        -0.004125     -0.001483     -0.000349
     -1.91983     -0.23136      8.19208        -0.004842      0.002289     -0.000352
     -1.90776     -0.28208     11.34578        -0.003126      0.003768     -0.001400
     -0.70244      5.03903      6.39405        -0.004103     -0.000777     -0.001474
     -0.59395      1.93073      6.48816        -0.003856     -0.001081     -0.000476
     -0.55887      1.96607      3.31419        -0.002671      0.000062     -0.000693
      0.69436     -1.93015      8.20395        -0.007056     -0.000073     -0.000407
      0.72400     -1.92551     11.41136        -0.005924      0.000137     -0.000530
      0.83055     -5.00935      8.30894        -0.005250     -0.000889     -0.002090
      2.02466      0.23766      3.39514        -0.002988     -0.004031     -0.002176
      4.88742      1.87808      6.46630        -0.005560     -0.000566      0.000620
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89132743 eV

  ML energy  without entropy=     -320.89132743  ML energy(sigma->0) =     -320.89132743

      MLFF:  cpu time      0.0129: real time      0.0152
     LOOP+:  cpu time      0.0129: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.48877333 E(eV): -.32089133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1904  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31378   -14.18824   -13.87033     0.71081    -0.63948    -0.76229
  in kB     -28.50343   -28.25345   -27.62039     1.41545    -1.27341    -1.51797
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.503     -28.253     -27.620       1.416      -1.273      -1.518
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08008      0.23305      6.51010        -0.002594     -0.003209      0.001557
      0.72235     -3.89557      4.83767         0.026701      0.002336      0.001151
      1.91070     -3.18608      4.85342         0.027298      0.000859      0.010354
      1.71058     -2.03376      4.86233         0.005707      0.000248      0.001181
     -1.51676      3.44029      8.81553         0.008802      0.000027      0.003872
      2.46020     -3.44871      5.77103         0.004630      0.001096      0.004128
     -1.10928      5.15390      4.83233        -0.004087     -0.003171     -0.000486
     -4.24529     -3.35685      7.81884         0.000106     -0.000238     -0.000920
     -3.39047     -0.84298      7.88738        -0.003110      0.000951      0.002468
     -1.80140      0.17601      9.77858         0.000955      0.002068     -0.000607
     -1.79952      1.37515      2.46453        -0.001908      0.001367     -0.000586
     -1.77451      1.14363      7.32952        -0.003828      0.001308     -0.000610
     -0.91420      1.81975      4.89477        -0.001963      0.001111     -0.000328
     -0.78737      3.50670      6.93947         0.003827     -0.000295      0.000398
     -0.77947     -1.31863      7.80028        -0.003084      0.001307     -0.001072
     -0.56351     -1.02514     11.86452        -0.003341     -0.000087      0.000517
     -0.27780     -4.44721      4.76025         0.032384      0.009927     -0.007026
      0.65616     -3.50169      7.71246        -0.004343     -0.000103      0.000866
      0.80652      5.59489      6.64441        -0.004133      0.005050     -0.002225
      0.77120      1.13699      2.91066        -0.002478     -0.002280      0.001130
      0.88990     -1.82386      9.80958        -0.004090      0.001437     -0.000293
      0.85861      1.41792      6.88547        -0.003773     -0.004500      0.000473
      1.44825     -4.95759      9.80360        -0.005227     -0.002234     -0.000289
      1.89683     -1.20947      7.45694        -0.002353     -0.002485     -0.000214
      1.78368     -0.39515      4.86266         0.003304     -0.001268      0.000045
     -2.12506      1.09436     12.19454         0.000193      0.002633     -0.000769
      2.04655     -1.32100     12.15319        -0.002401     -0.001452     -0.000618
     -1.78281      5.88273      7.25191        -0.004326     -0.003756      0.000072
      3.35691      1.16280      3.36874        -0.001403     -0.003136     -0.005051
      3.65844      0.89310      6.61825        -0.002336     -0.000826      0.003501
      4.48794      3.40579      6.94009        -0.003761     -0.000065     -0.001348
     -4.65470     -1.82174      8.16530        -0.004112     -0.001470     -0.000348
     -1.91988     -0.23133      8.19208        -0.004822      0.002280     -0.000347
     -1.90779     -0.28204     11.34576        -0.003113      0.003750     -0.001386
     -0.70248      5.03902      6.39404        -0.004095     -0.000766     -0.001469
     -0.59398      1.93072      6.48815        -0.003849     -0.001071     -0.000475
     -0.55889      1.96607      3.31419        -0.002669      0.000065     -0.000684
      0.69429     -1.93015      8.20394        -0.007038     -0.000075     -0.000409
      0.72394     -1.92551     11.41135        -0.005908      0.000133     -0.000524
      0.83050     -5.00936      8.30892        -0.005235     -0.000883     -0.002088
      2.02463      0.23762      3.39512        -0.002979     -0.004017     -0.002162
      4.88737      1.87808      6.46631        -0.005545     -0.000563      0.000620
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89140867 eV

  ML energy  without entropy=     -320.89140867  ML energy(sigma->0) =     -320.89140867

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.49040416 E(eV): -.32089141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1905  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31390   -14.18788   -13.87041     0.71103    -0.63894    -0.76265
  in kB     -28.50368   -28.25272   -27.62055     1.41590    -1.27233    -1.51868
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.503     -28.253     -27.621       1.416      -1.272      -1.519
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08005      0.23302      6.51012        -0.002587     -0.003197      0.001554
      0.72295     -3.89551      4.83770         0.026630      0.002315      0.001128
      1.91132     -3.18606      4.85365         0.027216      0.000855      0.010315
      1.71110     -2.03374      4.86244         0.005688      0.000247      0.001175
     -1.51596      3.44029      8.81588         0.008778      0.000028      0.003860
      2.46062     -3.44861      5.77140         0.004614      0.001094      0.004115
     -1.10935      5.15384      4.83232        -0.004077     -0.003150     -0.000484
     -4.24529     -3.35685      7.81883         0.000105     -0.000235     -0.000909
     -3.39053     -0.84296      7.88742        -0.003100      0.000951      0.002461
     -1.80138      0.17604      9.77857         0.000961      0.002052     -0.000601
     -1.79955      1.37517      2.46452        -0.001899      0.001363     -0.000590
     -1.77457      1.14366      7.32951        -0.003811      0.001308     -0.000597
     -0.91423      1.81977      4.89476        -0.001972      0.001106     -0.000325
     -0.78730      3.50670      6.93948         0.003811     -0.000290      0.000393
     -0.77952     -1.31861      7.80027        -0.003075      0.001303     -0.001076
     -0.56357     -1.02514     11.86453        -0.003331     -0.000091      0.000525
     -0.27725     -4.44703      4.76013         0.032309      0.009863     -0.007037
      0.65609     -3.50169      7.71247        -0.004327     -0.000102      0.000855
      0.80645      5.59498      6.64437        -0.004124      0.005036     -0.002214
      0.77116      1.13695      2.91068        -0.002471     -0.002270      0.001138
      0.88983     -1.82384      9.80957        -0.004091      0.001425     -0.000291
      0.85854      1.41784      6.88548        -0.003760     -0.004479      0.000460
      1.44816     -4.95763      9.80359        -0.005217     -0.002221     -0.000288
      1.89679     -1.20951      7.45694        -0.002346     -0.002471     -0.000203
      1.78374     -0.39517      4.86266         0.003298     -0.001268      0.000047
     -2.12506      1.09441     12.19453         0.000194      0.002623     -0.000764
      2.04651     -1.32102     12.15318        -0.002390     -0.001447     -0.000622
     -1.78288      5.88266      7.25191        -0.004317     -0.003743      0.000073
      3.35689      1.16275      3.36866        -0.001399     -0.003126     -0.005038
      3.65840      0.89308      6.61831        -0.002329     -0.000823      0.003494
      4.48788      3.40579      6.94007        -0.003747     -0.000066     -0.001335
     -4.65474     -1.82175      8.16529        -0.004098     -0.001458     -0.000346
     -1.91993     -0.23131      8.19207        -0.004803      0.002271     -0.000342
     -1.90782     -0.28201     11.34575        -0.003101      0.003733     -0.001372
     -0.70252      5.03901      6.39402        -0.004088     -0.000755     -0.001464
     -0.59402      1.93071      6.48815        -0.003842     -0.001061     -0.000475
     -0.55892      1.96607      3.31418        -0.002667      0.000068     -0.000675
      0.69423     -1.93015      8.20394        -0.007020     -0.000077     -0.000411
      0.72389     -1.92550     11.41135        -0.005892      0.000130     -0.000518
      0.83045     -5.00937      8.30890        -0.005221     -0.000878     -0.002086
      2.02460      0.23758      3.39509        -0.002971     -0.004004     -0.002148
      4.88731      1.87807      6.46631        -0.005529     -0.000559      0.000619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89148966 eV

  ML energy  without entropy=     -320.89148966  ML energy(sigma->0) =     -320.89148966

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.49203461 E(eV): -.32089149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1906  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31403   -14.18751   -13.87050     0.71125    -0.63840    -0.76301
  in kB     -28.50393   -28.25200   -27.62072     1.41634    -1.27126    -1.51940
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.504     -28.252     -27.621       1.416      -1.271      -1.519
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08003      0.23298      6.51014        -0.002580     -0.003186      0.001551
      0.72355     -3.89546      4.83773         0.026560      0.002295      0.001105
      1.91194     -3.18604      4.85389         0.027134      0.000852      0.010276
      1.71161     -2.03371      4.86255         0.005669      0.000245      0.001170
     -1.51517      3.44029      8.81623         0.008755      0.000029      0.003849
      2.46104     -3.44851      5.77178         0.004598      0.001092      0.004101
     -1.10942      5.15379      4.83232        -0.004066     -0.003129     -0.000483
     -4.24528     -3.35686      7.81881         0.000104     -0.000232     -0.000898
     -3.39058     -0.84295      7.88746        -0.003089      0.000952      0.002455
     -1.80136      0.17608      9.77855         0.000967      0.002036     -0.000596
     -1.79959      1.37520      2.46451        -0.001889      0.001359     -0.000594
     -1.77464      1.14368      7.32950        -0.003795      0.001308     -0.000585
     -0.91427      1.81979      4.89475        -0.001981      0.001102     -0.000323
     -0.78724      3.50669      6.93949         0.003794     -0.000285      0.000388
     -0.77957     -1.31859      7.80025        -0.003065      0.001298     -0.001081
     -0.56363     -1.02514     11.86454        -0.003321     -0.000094      0.000533
     -0.27670     -4.44686      4.76002         0.032235      0.009800     -0.007049
      0.65602     -3.50169      7.71249        -0.004311     -0.000102      0.000844
      0.80638      5.59507      6.64433        -0.004115      0.005022     -0.002203
      0.77112      1.13691      2.91070        -0.002465     -0.002259      0.001145
      0.88977     -1.82381      9.80957        -0.004093      0.001412     -0.000289
      0.85848      1.41777      6.88548        -0.003748     -0.004458      0.000447
      1.44807     -4.95767      9.80359        -0.005208     -0.002209     -0.000288
      1.89675     -1.20955      7.45693        -0.002339     -0.002456     -0.000193
      1.78380     -0.39519      4.86266         0.003291     -0.001269      0.000050
     -2.12506      1.09445     12.19452         0.000196      0.002614     -0.000759
      2.04647     -1.32105     12.15317        -0.002380     -0.001441     -0.000627
     -1.78296      5.88260      7.25191        -0.004308     -0.003729      0.000073
      3.35687      1.16269      3.36857        -0.001395     -0.003116     -0.005025
      3.65836      0.89307      6.61837        -0.002322     -0.000820      0.003488
      4.48781      3.40579      6.94004        -0.003732     -0.000066     -0.001323
     -4.65478     -1.82177      8.16529        -0.004085     -0.001446     -0.000344
     -1.91998     -0.23129      8.19207        -0.004783      0.002262     -0.000337
     -1.90785     -0.28197     11.34573        -0.003089      0.003715     -0.001359
     -0.70256      5.03900      6.39401        -0.004080     -0.000744     -0.001459
     -0.59406      1.93070      6.48814        -0.003836     -0.001051     -0.000474
     -0.55894      1.96607      3.31417        -0.002665      0.000071     -0.000666
      0.69416     -1.93015      8.20394        -0.007003     -0.000079     -0.000412
      0.72383     -1.92550     11.41134        -0.005877      0.000126     -0.000512
      0.83040     -5.00938      8.30888        -0.005207     -0.000872     -0.002085
      2.02458      0.23754      3.39507        -0.002963     -0.003991     -0.002134
      4.88726      1.87807      6.46632        -0.005514     -0.000556      0.000619
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89157041 eV

  ML energy  without entropy=     -320.89157041  ML energy(sigma->0) =     -320.89157041

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.49366468 E(eV): -.32089157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1907  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31415   -14.18715   -13.87059     0.71147    -0.63786    -0.76336
  in kB     -28.50419   -28.25129   -27.62091     1.41677    -1.27018    -1.52011
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.504     -28.251     -27.621       1.417      -1.270      -1.520
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.08000      0.23295      6.51015        -0.002573     -0.003174      0.001548
      0.72416     -3.89540      4.83776         0.026489      0.002274      0.001083
      1.91255     -3.18602      4.85412         0.027052      0.000848      0.010238
      1.71213     -2.03369      4.86265         0.005650      0.000243      0.001164
     -1.51437      3.44030      8.81658         0.008731      0.000030      0.003837
      2.46146     -3.44841      5.77215         0.004582      0.001090      0.004088
     -1.10949      5.15373      4.83231        -0.004055     -0.003108     -0.000481
     -4.24528     -3.35686      7.81879         0.000103     -0.000229     -0.000887
     -3.39063     -0.84293      7.88751        -0.003078      0.000953      0.002448
     -1.80135      0.17611      9.77854         0.000973      0.002020     -0.000590
     -1.79962      1.37522      2.46450        -0.001880      0.001356     -0.000597
     -1.77470      1.14370      7.32948        -0.003779      0.001309     -0.000572
     -0.91430      1.81981      4.89475        -0.001990      0.001097     -0.000320
     -0.78717      3.50669      6.93949         0.003777     -0.000280      0.000383
     -0.77962     -1.31856      7.80023        -0.003056      0.001294     -0.001085
     -0.56368     -1.02514     11.86455        -0.003311     -0.000098      0.000541
     -0.27616     -4.44669      4.75990         0.032160      0.009738     -0.007061
      0.65594     -3.50169      7.71251        -0.004295     -0.000101      0.000834
      0.80631      5.59515      6.64429        -0.004106      0.005008     -0.002192
      0.77108      1.13687      2.91071        -0.002458     -0.002249      0.001153
      0.88970     -1.82379      9.80956        -0.004094      0.001400     -0.000287
      0.85841      1.41769      6.88549        -0.003735     -0.004437      0.000435
      1.44798     -4.95771      9.80358        -0.005198     -0.002196     -0.000287
      1.89671     -1.20959      7.45693        -0.002332     -0.002442     -0.000183
      1.78385     -0.39522      4.86266         0.003284     -0.001270      0.000052
     -2.12505      1.09450     12.19451         0.000197      0.002604     -0.000755
      2.04643     -1.32107     12.15316        -0.002369     -0.001436     -0.000632
     -1.78303      5.88253      7.25191        -0.004299     -0.003715      0.000074
      3.35684      1.16264      3.36849        -0.001391     -0.003106     -0.005012
      3.65832      0.89305      6.61843        -0.002315     -0.000817      0.003481
      4.48775      3.40579      6.94002        -0.003718     -0.000066     -0.001310
     -4.65482     -1.82178      8.16529        -0.004072     -0.001434     -0.000342
     -1.92002     -0.23127      8.19207        -0.004763      0.002253     -0.000332
     -1.90788     -0.28193     11.34572        -0.003076      0.003698     -0.001345
     -0.70260      5.03900      6.39399        -0.004072     -0.000734     -0.001454
     -0.59410      1.93069      6.48814        -0.003829     -0.001041     -0.000474
     -0.55897      1.96607      3.31417        -0.002662      0.000074     -0.000656
      0.69409     -1.93015      8.20393        -0.006985     -0.000081     -0.000414
      0.72377     -1.92550     11.41134        -0.005861      0.000122     -0.000506
      0.83035     -5.00939      8.30886        -0.005192     -0.000867     -0.002083
      2.02455      0.23751      3.39505        -0.002955     -0.003978     -0.002120
      4.88721      1.87806      6.46632        -0.005498     -0.000553      0.000619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89165091 eV

  ML energy  without entropy=     -320.89165091  ML energy(sigma->0) =     -320.89165091

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.49529437 E(eV): -.32089165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1908  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31428   -14.18680   -13.87069     0.71169    -0.63732    -0.76372
  in kB     -28.50444   -28.25057   -27.62110     1.41720    -1.26911    -1.52082
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.504     -28.251     -27.621       1.417      -1.269      -1.521
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07997      0.23292      6.51017        -0.002566     -0.003162      0.001545
      0.72476     -3.89535      4.83778         0.026417      0.002254      0.001060
      1.91317     -3.18600      4.85436         0.026970      0.000845      0.010199
      1.71265     -2.03367      4.86276         0.005631      0.000241      0.001159
     -1.51358      3.44030      8.81693         0.008708      0.000030      0.003826
      2.46188     -3.44832      5.77252         0.004566      0.001088      0.004075
     -1.10956      5.15368      4.83230        -0.004044     -0.003088     -0.000480
     -4.24528     -3.35686      7.81878         0.000103     -0.000225     -0.000876
     -3.39069     -0.84291      7.88755        -0.003068      0.000953      0.002442
     -1.80133      0.17615      9.77853         0.000978      0.002004     -0.000584
     -1.79965      1.37524      2.46449        -0.001871      0.001352     -0.000601
     -1.77477      1.14372      7.32947        -0.003762      0.001309     -0.000560
     -0.91433      1.81982      4.89474        -0.001998      0.001092     -0.000318
     -0.78711      3.50668      6.93950         0.003760     -0.000275      0.000378
     -0.77968     -1.31854      7.80021        -0.003047      0.001289     -0.001089
     -0.56374     -1.02514     11.86455        -0.003301     -0.000101      0.000549
     -0.27561     -4.44652      4.75978         0.032086      0.009677     -0.007072
      0.65587     -3.50169      7.71252        -0.004279     -0.000100      0.000823
      0.80624      5.59524      6.64426        -0.004097      0.004994     -0.002181
      0.77104      1.13683      2.91073        -0.002451     -0.002239      0.001160
      0.88963     -1.82376      9.80956        -0.004095      0.001388     -0.000286
      0.85835      1.41761      6.88550        -0.003723     -0.004416      0.000422
      1.44789     -4.95774      9.80358        -0.005188     -0.002184     -0.000287
      1.89667     -1.20964      7.45692        -0.002325     -0.002428     -0.000173
      1.78391     -0.39524      4.86266         0.003277     -0.001270      0.000055
     -2.12505      1.09454     12.19449         0.000198      0.002595     -0.000750
      2.04638     -1.32110     12.15315        -0.002359     -0.001430     -0.000636
     -1.78310      5.88247      7.25191        -0.004290     -0.003701      0.000074
      3.35682      1.16259      3.36840        -0.001387     -0.003097     -0.004999
      3.65828      0.89304      6.61849        -0.002308     -0.000813      0.003474
      4.48769      3.40579      6.94000        -0.003703     -0.000067     -0.001297
     -4.65486     -1.82179      8.16528        -0.004059     -0.001422     -0.000340
     -1.92007     -0.23125      8.19206        -0.004743      0.002244     -0.000327
     -1.90791     -0.28190     11.34571        -0.003064      0.003680     -0.001332
     -0.70264      5.03899      6.39398        -0.004064     -0.000723     -0.001449
     -0.59413      1.93068      6.48813        -0.003822     -0.001031     -0.000473
     -0.55899      1.96607      3.31416        -0.002660      0.000076     -0.000647
      0.69402     -1.93016      8.20393        -0.006967     -0.000083     -0.000415
      0.72372     -1.92550     11.41133        -0.005845      0.000119     -0.000499
      0.83030     -5.00939      8.30884        -0.005178     -0.000861     -0.002081
      2.02452      0.23747      3.39503        -0.002946     -0.003964     -0.002106
      4.88715      1.87806      6.46633        -0.005482     -0.000549      0.000619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89173117 eV

  ML energy  without entropy=     -320.89173117  ML energy(sigma->0) =     -320.89173117

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.49692368 E(eV): -.32089173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1909  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31441   -14.18644   -13.87079     0.71190    -0.63678    -0.76408
  in kB     -28.50470   -28.24986   -27.62130     1.41762    -1.26803    -1.52153
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.504     -28.250     -27.621       1.418      -1.268      -1.521
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07995      0.23289      6.51018        -0.002559     -0.003150      0.001542
      0.72536     -3.89530      4.83781         0.026345      0.002234      0.001038
      1.91379     -3.18598      4.85459         0.026889      0.000841      0.010161
      1.71316     -2.03365      4.86287         0.005612      0.000240      0.001153
     -1.51278      3.44030      8.81728         0.008685      0.000031      0.003814
      2.46230     -3.44822      5.77290         0.004550      0.001085      0.004062
     -1.10962      5.15362      4.83229        -0.004034     -0.003067     -0.000479
     -4.24528     -3.35687      7.81876         0.000102     -0.000222     -0.000865
     -3.39074     -0.84290      7.88759        -0.003057      0.000954      0.002435
     -1.80132      0.17618      9.77852         0.000984      0.001988     -0.000578
     -1.79968      1.37527      2.46448        -0.001861      0.001349     -0.000605
     -1.77483      1.14374      7.32946        -0.003746      0.001309     -0.000548
     -0.91436      1.81984      4.89474        -0.002007      0.001088     -0.000315
     -0.78704      3.50668      6.93951         0.003743     -0.000270      0.000372
     -0.77973     -1.31852      7.80020        -0.003038      0.001285     -0.001094
     -0.56379     -1.02515     11.86456        -0.003291     -0.000105      0.000557
     -0.27506     -4.44635      4.75966         0.032012      0.009616     -0.007083
      0.65579     -3.50170      7.71254        -0.004263     -0.000100      0.000813
      0.80617      5.59532      6.64422        -0.004088      0.004980     -0.002170
      0.77099      1.13679      2.91075        -0.002444     -0.002229      0.001168
      0.88956     -1.82374      9.80955        -0.004097      0.001376     -0.000284
      0.85829      1.41754      6.88551        -0.003710     -0.004395      0.000409
      1.44781     -4.95778      9.80357        -0.005178     -0.002171     -0.000287
      1.89663     -1.20968      7.45692        -0.002318     -0.002413     -0.000163
      1.78396     -0.39526      4.86266         0.003270     -0.001271      0.000057
     -2.12505      1.09459     12.19448         0.000199      0.002585     -0.000746
      2.04634     -1.32112     12.15314        -0.002349     -0.001425     -0.000641
     -1.78318      5.88241      7.25192        -0.004281     -0.003687      0.000075
      3.35679      1.16253      3.36832        -0.001383     -0.003087     -0.004985
      3.65824      0.89303      6.61854        -0.002301     -0.000810      0.003468
      4.48762      3.40579      6.93997        -0.003689     -0.000067     -0.001285
     -4.65489     -1.82181      8.16528        -0.004046     -0.001410     -0.000338
     -1.92012     -0.23122      8.19206        -0.004723      0.002235     -0.000322
     -1.90794     -0.28186     11.34569        -0.003052      0.003663     -0.001319
     -0.70268      5.03898      6.39396        -0.004056     -0.000712     -0.001445
     -0.59417      1.93067      6.48813        -0.003816     -0.001022     -0.000473
     -0.55902      1.96607      3.31415        -0.002658      0.000079     -0.000638
      0.69395     -1.93016      8.20392        -0.006949     -0.000085     -0.000416
      0.72366     -1.92550     11.41133        -0.005829      0.000115     -0.000493
      0.83025     -5.00940      8.30882        -0.005163     -0.000856     -0.002079
      2.02449      0.23743      3.39501        -0.002938     -0.003951     -0.002092
      4.88710      1.87805      6.46633        -0.005466     -0.000546      0.000618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89181118 eV

  ML energy  without entropy=     -320.89181118  ML energy(sigma->0) =     -320.89181118

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.49855261 E(eV): -.32089181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1910  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31454   -14.18608   -13.87090     0.71211    -0.63624    -0.76443
  in kB     -28.50496   -28.24915   -27.62152     1.41804    -1.26696    -1.52224
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.505     -28.249     -27.621       1.418      -1.267      -1.522
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07992      0.23285      6.51020        -0.002552     -0.003138      0.001538
      0.72596     -3.89524      4.83784         0.026273      0.002214      0.001016
      1.91440     -3.18596      4.85482         0.026807      0.000838      0.010122
      1.71368     -2.03362      4.86297         0.005593      0.000238      0.001148
     -1.51199      3.44030      8.81763         0.008662      0.000032      0.003803
      2.46272     -3.44812      5.77327         0.004534      0.001083      0.004048
     -1.10969      5.15357      4.83228        -0.004023     -0.003047     -0.000478
     -4.24528     -3.35687      7.81875         0.000101     -0.000219     -0.000854
     -3.39079     -0.84288      7.88763        -0.003047      0.000955      0.002429
     -1.80130      0.17622      9.77851         0.000990      0.001972     -0.000572
     -1.79972      1.37529      2.46447        -0.001852      0.001345     -0.000609
     -1.77490      1.14377      7.32945        -0.003730      0.001309     -0.000536
     -0.91440      1.81986      4.89473        -0.002016      0.001083     -0.000313
     -0.78698      3.50667      6.93951         0.003726     -0.000266      0.000367
     -0.77978     -1.31850      7.80018        -0.003028      0.001280     -0.001098
     -0.56385     -1.02515     11.86457        -0.003281     -0.000108      0.000565
     -0.27451     -4.44619      4.75955         0.031938      0.009555     -0.007095
      0.65572     -3.50170      7.71255        -0.004247     -0.000099      0.000802
      0.80610      5.59541      6.64418        -0.004078      0.004966     -0.002159
      0.77095      1.13675      2.91077        -0.002438     -0.002218      0.001175
      0.88949     -1.82371      9.80955        -0.004098      0.001364     -0.000282
      0.85822      1.41746      6.88552        -0.003697     -0.004374      0.000397
      1.44772     -4.95782      9.80357        -0.005168     -0.002159     -0.000287
      1.89659     -1.20972      7.45692        -0.002311     -0.002399     -0.000152
      1.78402     -0.39528      4.86266         0.003264     -0.001272      0.000060
     -2.12504      1.09463     12.19447         0.000200      0.002576     -0.000742
      2.04630     -1.32115     12.15313        -0.002338     -0.001420     -0.000646
     -1.78325      5.88234      7.25192        -0.004272     -0.003673      0.000076
      3.35677      1.16248      3.36823        -0.001379     -0.003077     -0.004972
      3.65820      0.89301      6.61860        -0.002294     -0.000807      0.003461
      4.48756      3.40579      6.93995        -0.003675     -0.000068     -0.001272
     -4.65493     -1.82182      8.16528        -0.004033     -0.001399     -0.000336
     -1.92016     -0.23120      8.19206        -0.004704      0.002226     -0.000318
     -1.90797     -0.28183     11.34568        -0.003039      0.003645     -0.001306
     -0.70272      5.03897      6.39395        -0.004049     -0.000702     -0.001440
     -0.59421      1.93066      6.48812        -0.003809     -0.001012     -0.000472
     -0.55905      1.96607      3.31414        -0.002656      0.000082     -0.000629
      0.69389     -1.93016      8.20392        -0.006932     -0.000087     -0.000418
      0.72360     -1.92550     11.41132        -0.005812      0.000111     -0.000487
      0.83020     -5.00941      8.30880        -0.005149     -0.000850     -0.002078
      2.02446      0.23739      3.39499        -0.002930     -0.003939     -0.002078
      4.88705      1.87805      6.46634        -0.005451     -0.000543      0.000618
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89189096 eV

  ML energy  without entropy=     -320.89189096  ML energy(sigma->0) =     -320.89189096

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.50018116 E(eV): -.32089189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1911  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31467   -14.18573   -13.87101     0.71231    -0.63570    -0.76479
  in kB     -28.50522   -28.24845   -27.62175     1.41845    -1.26589    -1.52295
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.505     -28.248     -27.622       1.418      -1.266      -1.523
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07990      0.23282      6.51021        -0.002545     -0.003127      0.001535
      0.72657     -3.89519      4.83786         0.026202      0.002194      0.000993
      1.91502     -3.18594      4.85506         0.026726      0.000834      0.010084
      1.71419     -2.03360      4.86308         0.005574      0.000236      0.001142
     -1.51119      3.44030      8.81798         0.008638      0.000033      0.003791
      2.46314     -3.44802      5.77364         0.004518      0.001081      0.004035
     -1.10976      5.15352      4.83227        -0.004012     -0.003026     -0.000477
     -4.24528     -3.35688      7.81873         0.000100     -0.000216     -0.000843
     -3.39084     -0.84287      7.88767        -0.003036      0.000955      0.002422
     -1.80128      0.17625      9.77850         0.000995      0.001956     -0.000566
     -1.79975      1.37531      2.46446        -0.001842      0.001341     -0.000612
     -1.77496      1.14379      7.32944        -0.003714      0.001309     -0.000523
     -0.91443      1.81988      4.89473        -0.002024      0.001078     -0.000310
     -0.78691      3.50667      6.93952         0.003710     -0.000261      0.000362
     -0.77983     -1.31847      7.80016        -0.003019      0.001276     -0.001103
     -0.56391     -1.02515     11.86458        -0.003271     -0.000112      0.000573
     -0.27396     -4.44602      4.75943         0.031863      0.009495     -0.007106
      0.65565     -3.50170      7.71256        -0.004231     -0.000099      0.000792
      0.80603      5.59549      6.64414        -0.004069      0.004953     -0.002149
      0.77091      1.13672      2.91079        -0.002431     -0.002208      0.001183
      0.88942     -1.82369      9.80954        -0.004099      0.001352     -0.000280
      0.85816      1.41738      6.88553        -0.003685     -0.004353      0.000384
      1.44763     -4.95786      9.80357        -0.005159     -0.002146     -0.000286
      1.89655     -1.20976      7.45691        -0.002304     -0.002385     -0.000142
      1.78407     -0.39530      4.86266         0.003257     -0.001272      0.000062
     -2.12504      1.09468     12.19445         0.000201      0.002566     -0.000737
      2.04626     -1.32117     12.15312        -0.002328     -0.001415     -0.000650
     -1.78332      5.88228      7.25192        -0.004263     -0.003659      0.000076
      3.35675      1.16243      3.36815        -0.001375     -0.003067     -0.004958
      3.65816      0.89300      6.61866        -0.002287     -0.000803      0.003454
      4.48750      3.40579      6.93993        -0.003661     -0.000068     -0.001260
     -4.65497     -1.82184      8.16527        -0.004020     -0.001387     -0.000333
     -1.92021     -0.23118      8.19205        -0.004684      0.002217     -0.000313
     -1.90800     -0.28179     11.34567        -0.003027      0.003628     -0.001293
     -0.70276      5.03897      6.39394        -0.004042     -0.000692     -0.001435
     -0.59424      1.93065      6.48812        -0.003802     -0.001002     -0.000472
     -0.55907      1.96607      3.31414        -0.002654      0.000084     -0.000620
      0.69382     -1.93016      8.20392        -0.006914     -0.000089     -0.000419
      0.72354     -1.92550     11.41132        -0.005796      0.000107     -0.000481
      0.83015     -5.00942      8.30878        -0.005134     -0.000845     -0.002076
      2.02443      0.23735      3.39497        -0.002921     -0.003926     -0.002064
      4.88699      1.87804      6.46635        -0.005435     -0.000539      0.000618
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89197049 eV

  ML energy  without entropy=     -320.89197049  ML energy(sigma->0) =     -320.89197049

      MLFF:  cpu time      0.0099: real time      0.0218
     LOOP+:  cpu time      0.0099: real time      0.0218

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.50180933 E(eV): -.32089197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1912  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31481   -14.18538   -13.87113     0.71252    -0.63516    -0.76515
  in kB     -28.50548   -28.24775   -27.62199     1.41885    -1.26481    -1.52366
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.505     -28.248     -27.622       1.419      -1.265      -1.524
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07987      0.23279      6.51023        -0.002538     -0.003115      0.001532
      0.72717     -3.89514      4.83789         0.026131      0.002175      0.000972
      1.91563     -3.18592      4.85529         0.026645      0.000831      0.010046
      1.71471     -2.03358      4.86319         0.005555      0.000234      0.001137
     -1.51040      3.44031      8.81833         0.008615      0.000034      0.003780
      2.46355     -3.44792      5.77402         0.004502      0.001078      0.004022
     -1.10983      5.15346      4.83227        -0.004001     -0.003006     -0.000475
     -4.24527     -3.35688      7.81872         0.000099     -0.000213     -0.000832
     -3.39090     -0.84285      7.88771        -0.003025      0.000956      0.002415
     -1.80127      0.17629      9.77849         0.001001      0.001940     -0.000560
     -1.79978      1.37534      2.46445        -0.001833      0.001338     -0.000616
     -1.77503      1.14381      7.32943        -0.003698      0.001309     -0.000511
     -0.91446      1.81990      4.89472        -0.002033      0.001074     -0.000308
     -0.78685      3.50666      6.93953         0.003693     -0.000257      0.000357
     -0.77989     -1.31845      7.80014        -0.003010      0.001271     -0.001107
     -0.56396     -1.02515     11.86459        -0.003261     -0.000115      0.000581
     -0.27342     -4.44585      4.75931         0.031787      0.009436     -0.007117
      0.65557     -3.50170      7.71258        -0.004215     -0.000098      0.000782
      0.80596      5.59558      6.64410        -0.004059      0.004939     -0.002138
      0.77087      1.13668      2.91081        -0.002424     -0.002198      0.001190
      0.88935     -1.82366      9.80954        -0.004101      0.001340     -0.000279
      0.85809      1.41731      6.88553        -0.003672     -0.004333      0.000371
      1.44754     -4.95790      9.80356        -0.005149     -0.002134     -0.000286
      1.89651     -1.20980      7.45691        -0.002297     -0.002370     -0.000132
      1.78413     -0.39532      4.86267         0.003250     -0.001273      0.000065
     -2.12504      1.09472     12.19444         0.000202      0.002556     -0.000733
      2.04622     -1.32120     12.15311        -0.002317     -0.001409     -0.000655
     -1.78340      5.88222      7.25192        -0.004254     -0.003645      0.000077
      3.35672      1.16237      3.36806        -0.001371     -0.003057     -0.004945
      3.65812      0.89298      6.61872        -0.002280     -0.000800      0.003447
      4.48743      3.40578      6.93990        -0.003646     -0.000068     -0.001247
     -4.65501     -1.82185      8.16527        -0.004008     -0.001375     -0.000331
     -1.92026     -0.23116      8.19205        -0.004664      0.002208     -0.000308
     -1.90803     -0.28175     11.34565        -0.003015      0.003611     -0.001280
     -0.70280      5.03896      6.39392        -0.004034     -0.000682     -0.001430
     -0.59428      1.93064      6.48812        -0.003796     -0.000992     -0.000472
     -0.55910      1.96607      3.31413        -0.002651      0.000087     -0.000611
      0.69375     -1.93016      8.20391        -0.006896     -0.000091     -0.000420
      0.72349     -1.92550     11.41131        -0.005780      0.000104     -0.000475
      0.83010     -5.00943      8.30876        -0.005120     -0.000839     -0.002074
      2.02440      0.23731      3.39495        -0.002913     -0.003913     -0.002050
      4.88694      1.87803      6.46635        -0.005419     -0.000536      0.000617
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89204977 eV

  ML energy  without entropy=     -320.89204977  ML energy(sigma->0) =     -320.89204977

      MLFF:  cpu time      0.0100: real time      0.0223
     LOOP+:  cpu time      0.0100: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.50343713 E(eV): -.32089205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1913  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31494   -14.18503   -13.87126     0.71272    -0.63462    -0.76550
  in kB     -28.50575   -28.24705   -27.62223     1.41926    -1.26374    -1.52437
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.505     -28.247     -27.622       1.419      -1.264      -1.524
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07984      0.23276      6.51025        -0.002531     -0.003103      0.001529
      0.72777     -3.89509      4.83791         0.026060      0.002156      0.000950
      1.91625     -3.18590      4.85552         0.026564      0.000827      0.010008
      1.71522     -2.03356      4.86329         0.005536      0.000233      0.001131
     -1.50960      3.44031      8.81868         0.008592      0.000035      0.003769
      2.46397     -3.44782      5.77439         0.004486      0.001076      0.004009
     -1.10990      5.15341      4.83226        -0.003990     -0.002985     -0.000474
     -4.24527     -3.35688      7.81870         0.000099     -0.000210     -0.000821
     -3.39095     -0.84283      7.88776        -0.003015      0.000956      0.002409
     -1.80125      0.17632      9.77848         0.001006      0.001924     -0.000554
     -1.79981      1.37536      2.46444        -0.001823      0.001334     -0.000620
     -1.77509      1.14383      7.32942        -0.003682      0.001309     -0.000499
     -0.91450      1.81992      4.89472        -0.002041      0.001069     -0.000305
     -0.78678      3.50666      6.93953         0.003676     -0.000252      0.000352
     -0.77994     -1.31843      7.80012        -0.003001      0.001266     -0.001111
     -0.56402     -1.02515     11.86460        -0.003251     -0.000118      0.000589
     -0.27287     -4.44568      4.75919         0.031712      0.009377     -0.007128
      0.65550     -3.50170      7.71259        -0.004199     -0.000098      0.000771
      0.80589      5.59566      6.64407        -0.004048      0.004925     -0.002127
      0.77083      1.13664      2.91083        -0.002417     -0.002189      0.001197
      0.88928     -1.82364      9.80953        -0.004102      0.001328     -0.000277
      0.85803      1.41723      6.88554        -0.003660     -0.004312      0.000359
      1.44745     -4.95793      9.80356        -0.005139     -0.002121     -0.000286
      1.89647     -1.20985      7.45690        -0.002290     -0.002356     -0.000122
      1.78419     -0.39534      4.86267         0.003244     -0.001274      0.000067
     -2.12504      1.09477     12.19443         0.000203      0.002547     -0.000728
      2.04618     -1.32122     12.15310        -0.002307     -0.001404     -0.000659
     -1.78347      5.88215      7.25192        -0.004245     -0.003631      0.000078
      3.35670      1.16232      3.36797        -0.001367     -0.003047     -0.004931
      3.65808      0.89297      6.61878        -0.002272     -0.000797      0.003440
      4.48737      3.40578      6.93988        -0.003632     -0.000069     -0.001235
     -4.65505     -1.82187      8.16527        -0.003995     -0.001364     -0.000329
     -1.92030     -0.23114      8.19205        -0.004645      0.002199     -0.000303
     -1.90806     -0.28172     11.34564        -0.003003      0.003593     -0.001267
     -0.70284      5.03895      6.39391        -0.004027     -0.000672     -0.001426
     -0.59432      1.93063      6.48811        -0.003789     -0.000982     -0.000471
     -0.55912      1.96607      3.31413        -0.002649      0.000090     -0.000602
      0.69368     -1.93016      8.20391        -0.006878     -0.000093     -0.000421
      0.72343     -1.92549     11.41131        -0.005764      0.000100     -0.000469
      0.83005     -5.00944      8.30874        -0.005105     -0.000834     -0.002072
      2.02438      0.23727      3.39493        -0.002905     -0.003900     -0.002036
      4.88689      1.87803      6.46636        -0.005403     -0.000533      0.000617
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89212882 eV

  ML energy  without entropy=     -320.89212882  ML energy(sigma->0) =     -320.89212882

      MLFF:  cpu time      0.0102: real time      0.0224
     LOOP+:  cpu time      0.0102: real time      0.0224

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.50506455 E(eV): -.32089213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1914  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31507   -14.18468   -13.87139     0.71292    -0.63408    -0.76586
  in kB     -28.50601   -28.24635   -27.62249     1.41965    -1.26267    -1.52507
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.506     -28.246     -27.622       1.420      -1.263      -1.525
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07982      0.23273      6.51026        -0.002524     -0.003091      0.001526
      0.72837     -3.89504      4.83794         0.025989      0.002138      0.000928
      1.91686     -3.18588      4.85576         0.026483      0.000824      0.009970
      1.71574     -2.03353      4.86340         0.005517      0.000231      0.001126
     -1.50881      3.44031      8.81903         0.008569      0.000036      0.003758
      2.46439     -3.44772      5.77476         0.004471      0.001074      0.003996
     -1.10997      5.15336      4.83225        -0.003979     -0.002965     -0.000473
     -4.24527     -3.35689      7.81869         0.000098     -0.000207     -0.000810
     -3.39100     -0.84282      7.88780        -0.003004      0.000957      0.002402
     -1.80124      0.17636      9.77847         0.001011      0.001907     -0.000549
     -1.79985      1.37538      2.46443        -0.001814      0.001330     -0.000623
     -1.77516      1.14385      7.32941        -0.003666      0.001309     -0.000487
     -0.91453      1.81994      4.89471        -0.002050      0.001064     -0.000303
     -0.78672      3.50665      6.93954         0.003659     -0.000248      0.000347
     -0.77999     -1.31841      7.80010        -0.002992      0.001262     -0.001115
     -0.56408     -1.02515     11.86461        -0.003241     -0.000122      0.000597
     -0.27232     -4.44552      4.75907         0.031636      0.009318     -0.007139
      0.65543     -3.50170      7.71261        -0.004183     -0.000097      0.000761
      0.80582      5.59575      6.64403        -0.004038      0.004912     -0.002117
      0.77078      1.13660      2.91085        -0.002410     -0.002179      0.001205
      0.88921     -1.82362      9.80953        -0.004103      0.001316     -0.000275
      0.85797      1.41716      6.88555        -0.003647     -0.004291      0.000346
      1.44736     -4.95797      9.80355        -0.005128     -0.002109     -0.000286
      1.89643     -1.20989      7.45690        -0.002283     -0.002342     -0.000112
      1.78424     -0.39537      4.86267         0.003237     -0.001274      0.000070
     -2.12503      1.09481     12.19441         0.000204      0.002537     -0.000724
      2.04614     -1.32125     12.15309        -0.002297     -0.001399     -0.000664
     -1.78354      5.88209      7.25192        -0.004235     -0.003618      0.000078
      3.35668      1.16227      3.36789        -0.001363     -0.003037     -0.004918
      3.65804      0.89296      6.61884        -0.002265     -0.000794      0.003433
      4.48730      3.40578      6.93986        -0.003618     -0.000069     -0.001223
     -4.65509     -1.82188      8.16526        -0.003983     -0.001352     -0.000327
     -1.92035     -0.23111      8.19204        -0.004625      0.002190     -0.000298
     -1.90809     -0.28168     11.34563        -0.002991      0.003576     -0.001254
     -0.70288      5.03894      6.39389        -0.004020     -0.000662     -0.001421
     -0.59436      1.93062      6.48811        -0.003782     -0.000972     -0.000471
     -0.55915      1.96607      3.31412        -0.002647      0.000092     -0.000593
      0.69361     -1.93016      8.20390        -0.006860     -0.000095     -0.000422
      0.72337     -1.92549     11.41130        -0.005748      0.000096     -0.000463
      0.83000     -5.00944      8.30872        -0.005091     -0.000828     -0.002070
      2.02435      0.23723      3.39491        -0.002896     -0.003887     -0.002022
      4.88683      1.87802      6.46636        -0.005387     -0.000530      0.000616
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89220762 eV

  ML energy  without entropy=     -320.89220762  ML energy(sigma->0) =     -320.89220762

      MLFF:  cpu time      0.0140: real time      0.2335
     LOOP+:  cpu time      0.0140: real time      0.2335

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.50669159 E(eV): -.32089221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1915  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31521   -14.18433   -13.87152     0.71311    -0.63355    -0.76621
  in kB     -28.50628   -28.24566   -27.62276     1.42004    -1.26160    -1.52578
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.506     -28.246     -27.623       1.420      -1.262      -1.526
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07979      0.23269      6.51028        -0.002517     -0.003080      0.001523
      0.72897     -3.89498      4.83796         0.025917      0.002119      0.000907
      1.91748     -3.18586      4.85599         0.026402      0.000820      0.009932
      1.71625     -2.03351      4.86350         0.005499      0.000229      0.001121
     -1.50801      3.44032      8.81938         0.008545      0.000037      0.003747
      2.46481     -3.44762      5.77513         0.004455      0.001071      0.003983
     -1.11004      5.15330      4.83224        -0.003969     -0.002945     -0.000472
     -4.24527     -3.35689      7.81867         0.000097     -0.000205     -0.000799
     -3.39105     -0.84280      7.88784        -0.002994      0.000957      0.002395
     -1.80122      0.17639      9.77846         0.001017      0.001891     -0.000543
     -1.79988      1.37541      2.46442        -0.001804      0.001326     -0.000627
     -1.77522      1.14388      7.32940        -0.003650      0.001309     -0.000475
     -0.91457      1.81996      4.89470        -0.002058      0.001059     -0.000300
     -0.78665      3.50665      6.93955         0.003643     -0.000243      0.000342
     -0.78004     -1.31839      7.80009        -0.002983      0.001257     -0.001120
     -0.56413     -1.02515     11.86462        -0.003232     -0.000125      0.000605
     -0.27177     -4.44535      4.75894         0.031561      0.009261     -0.007150
      0.65535     -3.50171      7.71262        -0.004167     -0.000096      0.000751
      0.80575      5.59583      6.64399        -0.004027      0.004898     -0.002106
      0.77074      1.13656      2.91087        -0.002404     -0.002169      0.001212
      0.88914     -1.82359      9.80952        -0.004104      0.001304     -0.000274
      0.85790      1.41708      6.88556        -0.003635     -0.004270      0.000333
      1.44727     -4.95801      9.80355        -0.005118     -0.002096     -0.000286
      1.89640     -1.20993      7.45690        -0.002276     -0.002327     -0.000102
      1.78430     -0.39539      4.86267         0.003231     -0.001275      0.000072
     -2.12503      1.09486     12.19440         0.000204      0.002527     -0.000720
      2.04610     -1.32127     12.15308        -0.002286     -0.001394     -0.000668
     -1.78362      5.88203      7.25192        -0.004226     -0.003604      0.000079
      3.35665      1.16222      3.36780        -0.001359     -0.003027     -0.004904
      3.65800      0.89294      6.61890        -0.002258     -0.000791      0.003426
      4.48724      3.40578      6.93984        -0.003604     -0.000070     -0.001210
     -4.65513     -1.82189      8.16526        -0.003970     -0.001341     -0.000325
     -1.92039     -0.23109      8.19204        -0.004606      0.002181     -0.000292
     -1.90812     -0.28165     11.34561        -0.002979      0.003558     -0.001241
     -0.70291      5.03894      6.39388        -0.004014     -0.000652     -0.001417
     -0.59439      1.93061      6.48810        -0.003776     -0.000962     -0.000471
     -0.55918      1.96607      3.31411        -0.002645      0.000094     -0.000584
      0.69355     -1.93016      8.20390        -0.006842     -0.000097     -0.000423
      0.72332     -1.92549     11.41130        -0.005732      0.000092     -0.000457
      0.82995     -5.00945      8.30870        -0.005076     -0.000823     -0.002069
      2.02432      0.23720      3.39489        -0.002888     -0.003875     -0.002008
      4.88678      1.87802      6.46637        -0.005372     -0.000527      0.000616
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89228619 eV

  ML energy  without entropy=     -320.89228619  ML energy(sigma->0) =     -320.89228619

      MLFF:  cpu time      0.0103: real time      0.1778
     LOOP+:  cpu time      0.0103: real time      0.1778

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.50831826 E(eV): -.32089229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1916  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31535   -14.18398   -13.87166     0.71330    -0.63301    -0.76657
  in kB     -28.50656   -28.24497   -27.62304     1.42042    -1.26053    -1.52649
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.506     -28.245     -27.623       1.420      -1.261      -1.526
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07977      0.23266      6.51029        -0.002510     -0.003068      0.001519
      0.72958     -3.89493      4.83798         0.025845      0.002100      0.000885
      1.91809     -3.18585      4.85622         0.026321      0.000817      0.009894
      1.71677     -2.03349      4.86361         0.005480      0.000228      0.001116
     -1.50722      3.44032      8.81973         0.008522      0.000038      0.003735
      2.46522     -3.44752      5.77550         0.004439      0.001069      0.003970
     -1.11011      5.15325      4.83223        -0.003958     -0.002924     -0.000471
     -4.24527     -3.35690      7.81866         0.000096     -0.000202     -0.000789
     -3.39111     -0.84278      7.88788        -0.002984      0.000957      0.002389
     -1.80120      0.17643      9.77845         0.001022      0.001875     -0.000538
     -1.79991      1.37543      2.46441        -0.001795      0.001323     -0.000631
     -1.77529      1.14390      7.32939        -0.003634      0.001309     -0.000463
     -0.91460      1.81997      4.89470        -0.002067      0.001054     -0.000298
     -0.78659      3.50664      6.93955         0.003626     -0.000239      0.000337
     -0.78009     -1.31836      7.80007        -0.002974      0.001252     -0.001124
     -0.56419     -1.02516     11.86463        -0.003222     -0.000128      0.000613
     -0.27122     -4.44519      4.75882         0.031485      0.009204     -0.007160
      0.65528     -3.50171      7.71264        -0.004151     -0.000096      0.000741
      0.80568      5.59592      6.64395        -0.004017      0.004884     -0.002096
      0.77070      1.13652      2.91089        -0.002397     -0.002160      0.001220
      0.88907     -1.82357      9.80952        -0.004105      0.001292     -0.000272
      0.85784      1.41701      6.88556        -0.003622     -0.004250      0.000321
      1.44719     -4.95804      9.80354        -0.005108     -0.002084     -0.000285
      1.89636     -1.20997      7.45690        -0.002269     -0.002313     -0.000092
      1.78436     -0.39541      4.86267         0.003224     -0.001276      0.000075
     -2.12502      1.09490     12.19439         0.000205      0.002518     -0.000715
      2.04606     -1.32129     12.15307        -0.002276     -0.001389     -0.000672
     -1.78369      5.88196      7.25192        -0.004216     -0.003590      0.000080
      3.35663      1.16216      3.36772        -0.001355     -0.003017     -0.004890
      3.65796      0.89293      6.61896        -0.002251     -0.000787      0.003419
      4.48718      3.40578      6.93982        -0.003590     -0.000071     -0.001198
     -4.65517     -1.82191      8.16526        -0.003957     -0.001329     -0.000323
     -1.92044     -0.23107      8.19204        -0.004586      0.002172     -0.000287
     -1.90815     -0.28161     11.34560        -0.002967      0.003541     -0.001228
     -0.70295      5.03893      6.39387        -0.004007     -0.000642     -0.001412
     -0.59443      1.93060      6.48810        -0.003769     -0.000953     -0.000471
     -0.55920      1.96608      3.31411        -0.002642      0.000097     -0.000575
      0.69348     -1.93016      8.20390        -0.006825     -0.000099     -0.000424
      0.72326     -1.92549     11.41129        -0.005716      0.000088     -0.000451
      0.82990     -5.00946      8.30867        -0.005062     -0.000817     -0.002067
      2.02429      0.23716      3.39487        -0.002879     -0.003862     -0.001995
      4.88672      1.87801      6.46638        -0.005356     -0.000523      0.000615
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89236451 eV

  ML energy  without entropy=     -320.89236451  ML energy(sigma->0) =     -320.89236451

      MLFF:  cpu time      0.0101: real time      0.0251
     LOOP+:  cpu time      0.0101: real time      0.0251

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.50994455 E(eV): -.32089236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1917  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31548   -14.18364   -13.87181     0.71349    -0.63247    -0.76692
  in kB     -28.50683   -28.24428   -27.62333     1.42080    -1.25946    -1.52719
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.506     -28.244     -27.623       1.421      -1.259      -1.527
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07974      0.23263      6.51031        -0.002503     -0.003056      0.001516
      0.73018     -3.89488      4.83801         0.025774      0.002082      0.000863
      1.91871     -3.18583      4.85645         0.026241      0.000814      0.009857
      1.71728     -2.03347      4.86372         0.005462      0.000226      0.001110
     -1.50642      3.44032      8.82008         0.008499      0.000039      0.003724
      2.46564     -3.44742      5.77588         0.004423      0.001067      0.003957
     -1.11018      5.15320      4.83223        -0.003947     -0.002904     -0.000469
     -4.24527     -3.35690      7.81864         0.000095     -0.000199     -0.000778
     -3.39116     -0.84277      7.88792        -0.002973      0.000957      0.002382
     -1.80118      0.17646      9.77844         0.001027      0.001859     -0.000533
     -1.79994      1.37545      2.46440        -0.001785      0.001319     -0.000634
     -1.77535      1.14392      7.32938        -0.003618      0.001308     -0.000451
     -0.91463      1.81999      4.89469        -0.002075      0.001050     -0.000295
     -0.78653      3.50664      6.93956         0.003609     -0.000235      0.000332
     -0.78015     -1.31834      7.80005        -0.002965      0.001248     -0.001128
     -0.56425     -1.02516     11.86464        -0.003212     -0.000132      0.000620
     -0.27067     -4.44502      4.75870         0.031409      0.009147     -0.007171
      0.65521     -3.50171      7.71265        -0.004135     -0.000095      0.000731
      0.80561      5.59601      6.64392        -0.004007      0.004870     -0.002085
      0.77066      1.13649      2.91091        -0.002390     -0.002150      0.001227
      0.88900     -1.82354      9.80952        -0.004107      0.001280     -0.000270
      0.85778      1.41693      6.88557        -0.003610     -0.004229      0.000308
      1.44710     -4.95808      9.80354        -0.005098     -0.002072     -0.000285
      1.89632     -1.21001      7.45689        -0.002262     -0.002299     -0.000082
      1.78441     -0.39543      4.86267         0.003218     -0.001276      0.000077
     -2.12502      1.09494     12.19438         0.000205      0.002508     -0.000711
      2.04602     -1.32132     12.15306        -0.002265     -0.001384     -0.000676
     -1.78376      5.88190      7.25193        -0.004207     -0.003576      0.000080
      3.35660      1.16211      3.36763        -0.001351     -0.003007     -0.004877
      3.65792      0.89291      6.61902        -0.002243     -0.000784      0.003412
      4.48711      3.40578      6.93979        -0.003576     -0.000071     -0.001186
     -4.65521     -1.82192      8.16525        -0.003945     -0.001318     -0.000321
     -1.92049     -0.23105      8.19203        -0.004567      0.002163     -0.000282
     -1.90818     -0.28157     11.34559        -0.002955      0.003523     -0.001216
     -0.70299      5.03892      6.39385        -0.004000     -0.000633     -0.001408
     -0.59447      1.93059      6.48809        -0.003762     -0.000943     -0.000470
     -0.55923      1.96608      3.31410        -0.002640      0.000099     -0.000566
      0.69341     -1.93016      8.20389        -0.006807     -0.000101     -0.000425
      0.72320     -1.92549     11.41129        -0.005701      0.000084     -0.000446
      0.82985     -5.00947      8.30865        -0.005047     -0.000812     -0.002065
      2.02426      0.23712      3.39484        -0.002870     -0.003849     -0.001981
      4.88667      1.87801      6.46638        -0.005340     -0.000520      0.000615
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89244259 eV

  ML energy  without entropy=     -320.89244259  ML energy(sigma->0) =     -320.89244259

      MLFF:  cpu time      0.0112: real time      0.0120
     LOOP+:  cpu time      0.0112: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.51157046 E(eV): -.32089244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1918  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31562   -14.18329   -13.87196     0.71368    -0.63193    -0.76727
  in kB     -28.50711   -28.24360   -27.62363     1.42117    -1.25838    -1.52790
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.507     -28.244     -27.624       1.421      -1.258      -1.528
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07971      0.23260      6.51032        -0.002495     -0.003045      0.001513
      0.73078     -3.89483      4.83803         0.025702      0.002064      0.000842
      1.91932     -3.18581      4.85668         0.026160      0.000811      0.009819
      1.71779     -2.03345      4.86382         0.005443      0.000224      0.001105
     -1.50563      3.44032      8.82042         0.008476      0.000040      0.003713
      2.46605     -3.44732      5.77625         0.004408      0.001064      0.003944
     -1.11025      5.15315      4.83222        -0.003936     -0.002884     -0.000468
     -4.24526     -3.35690      7.81863         0.000095     -0.000196     -0.000767
     -3.39121     -0.84275      7.88796        -0.002963      0.000958      0.002375
     -1.80117      0.17649      9.77843         0.001032      0.001843     -0.000527
     -1.79997      1.37548      2.46439        -0.001776      0.001315     -0.000638
     -1.77541      1.14394      7.32938        -0.003602      0.001308     -0.000440
     -0.91467      1.82001      4.89469        -0.002084      0.001045     -0.000293
     -0.78646      3.50664      6.93956         0.003592     -0.000230      0.000327
     -0.78020     -1.31832      7.80003        -0.002956      0.001243     -0.001132
     -0.56430     -1.02516     11.86465        -0.003202     -0.000135      0.000628
     -0.27012     -4.44486      4.75858         0.031333      0.009091     -0.007181
      0.65513     -3.50171      7.71266        -0.004119     -0.000095      0.000721
      0.80554      5.59609      6.64388        -0.003997      0.004856     -0.002075
      0.77062      1.13645      2.91093        -0.002383     -0.002141      0.001234
      0.88893     -1.82352      9.80951        -0.004108      0.001268     -0.000269
      0.85771      1.41686      6.88558        -0.003597     -0.004209      0.000296
      1.44701     -4.95812      9.80353        -0.005087     -0.002059     -0.000285
      1.89628     -1.21005      7.45689        -0.002255     -0.002285     -0.000071
      1.78447     -0.39545      4.86267         0.003211     -0.001277      0.000080
     -2.12502      1.09499     12.19436         0.000206      0.002498     -0.000707
      2.04598     -1.32134     12.15305        -0.002255     -0.001379     -0.000680
     -1.78384      5.88184      7.25193        -0.004197     -0.003562      0.000081
      3.35658      1.16206      3.36755        -0.001348     -0.002997     -0.004863
      3.65788      0.89290      6.61908        -0.002236     -0.000781      0.003405
      4.48705      3.40578      6.93977        -0.003562     -0.000072     -0.001174
     -4.65525     -1.82193      8.16525        -0.003932     -0.001307     -0.000319
     -1.92053     -0.23103      8.19203        -0.004547      0.002154     -0.000277
     -1.90821     -0.28154     11.34558        -0.002943      0.003506     -0.001203
     -0.70303      5.03892      6.39384        -0.003992     -0.000623     -0.001403
     -0.59450      1.93058      6.48809        -0.003756     -0.000934     -0.000470
     -0.55925      1.96608      3.31409        -0.002638      0.000101     -0.000558
      0.69334     -1.93016      8.20389        -0.006789     -0.000103     -0.000427
      0.72315     -1.92549     11.41128        -0.005685      0.000080     -0.000440
      0.82980     -5.00948      8.30863        -0.005033     -0.000806     -0.002063
      2.02423      0.23708      3.39482        -0.002862     -0.003836     -0.001967
      4.88662      1.87800      6.46639        -0.005324     -0.000517      0.000614
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89252043 eV

  ML energy  without entropy=     -320.89252043  ML energy(sigma->0) =     -320.89252043

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.51319600 E(eV): -.32089252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1919  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31576   -14.18295   -13.87211     0.71387    -0.63139    -0.76763
  in kB     -28.50739   -28.24292   -27.62394     1.42154    -1.25731    -1.52860
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.507     -28.243     -27.624       1.422      -1.257      -1.529
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07969      0.23257      6.51034        -0.002488     -0.003033      0.001510
      0.73138     -3.89478      4.83805         0.025631      0.002046      0.000821
      1.91994     -3.18579      4.85692         0.026080      0.000807      0.009782
      1.71831     -2.03342      4.86393         0.005425      0.000223      0.001100
     -1.50483      3.44033      8.82077         0.008453      0.000042      0.003702
      2.46647     -3.44722      5.77662         0.004392      0.001062      0.003931
     -1.11032      5.15310      4.83221        -0.003925     -0.002864     -0.000467
     -4.24526     -3.35691      7.81861         0.000094     -0.000193     -0.000757
     -3.39126     -0.84273      7.88801        -0.002952      0.000958      0.002369
     -1.80115      0.17653      9.77842         0.001037      0.001827     -0.000522
     -1.80000      1.37550      2.46438        -0.001766      0.001311     -0.000642
     -1.77548      1.14397      7.32937        -0.003586      0.001308     -0.000428
     -0.91470      1.82003      4.89468        -0.002092      0.001040     -0.000290
     -0.78640      3.50663      6.93957         0.003576     -0.000226      0.000322
     -0.78025     -1.31830      7.80001        -0.002947      0.001238     -0.001136
     -0.56436     -1.02516     11.86466        -0.003192     -0.000138      0.000636
     -0.26957     -4.44469      4.75845         0.031256      0.009035     -0.007191
      0.65506     -3.50171      7.71268        -0.004103     -0.000094      0.000710
      0.80547      5.59618      6.64384        -0.003987      0.004842     -0.002065
      0.77057      1.13641      2.91095        -0.002377     -0.002131      0.001242
      0.88886     -1.82350      9.80951        -0.004109      0.001257     -0.000267
      0.85765      1.41678      6.88558        -0.003585     -0.004188      0.000283
      1.44692     -4.95816      9.80353        -0.005077     -0.002047     -0.000285
      1.89624     -1.21009      7.45689        -0.002248     -0.002270     -0.000061
      1.78452     -0.39548      4.86267         0.003205     -0.001278      0.000082
     -2.12501      1.09503     12.19435         0.000206      0.002489     -0.000702
      2.04594     -1.32137     12.15303        -0.002244     -0.001374     -0.000684
     -1.78391      5.88177      7.25193        -0.004188     -0.003548      0.000082
      3.35656      1.16200      3.36746        -0.001344     -0.002987     -0.004849
      3.65784      0.89289      6.61914        -0.002229     -0.000778      0.003398
      4.48699      3.40578      6.93975        -0.003548     -0.000072     -0.001161
     -4.65529     -1.82195      8.16525        -0.003920     -0.001295     -0.000317
     -1.92058     -0.23100      8.19203        -0.004528      0.002145     -0.000272
     -1.90824     -0.28150     11.34556        -0.002931      0.003489     -0.001191
     -0.70307      5.03891      6.39382        -0.003985     -0.000614     -0.001399
     -0.59454      1.93057      6.48808        -0.003749     -0.000925     -0.000470
     -0.55928      1.96608      3.31409        -0.002635      0.000104     -0.000549
      0.69327     -1.93016      8.20388        -0.006771     -0.000105     -0.000428
      0.72309     -1.92549     11.41128        -0.005669      0.000076     -0.000434
      0.82974     -5.00949      8.30861        -0.005019     -0.000801     -0.002061
      2.02420      0.23704      3.39480        -0.002853     -0.003823     -0.001953
      4.88656      1.87800      6.46640        -0.005308     -0.000514      0.000613
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89259803 eV

  ML energy  without entropy=     -320.89259803  ML energy(sigma->0) =     -320.89259803

      MLFF:  cpu time      0.0113: real time      0.0121
     LOOP+:  cpu time      0.0113: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.51482117 E(eV): -.32089260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1920  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31590   -14.18261   -13.87227     0.71405    -0.63086    -0.76798
  in kB     -28.50767   -28.24224   -27.62425     1.42190    -1.25624    -1.52930
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.507     -28.242     -27.624       1.422      -1.256      -1.529
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07966      0.23253      6.51036        -0.002480     -0.003021      0.001507
      0.73199     -3.89473      4.83807         0.025560      0.002029      0.000800
      1.92055     -3.18577      4.85715         0.025999      0.000804      0.009745
      1.71882     -2.03340      4.86403         0.005406      0.000221      0.001095
     -1.50404      3.44033      8.82112         0.008430      0.000043      0.003690
      2.46688     -3.44713      5.77699         0.004376      0.001059      0.003918
     -1.11039      5.15304      4.83220        -0.003915     -0.002844     -0.000465
     -4.24526     -3.35691      7.81860         0.000093     -0.000191     -0.000746
     -3.39132     -0.84272      7.88805        -0.002942      0.000958      0.002362
     -1.80113      0.17656      9.77841         0.001042      0.001811     -0.000517
     -1.80004      1.37552      2.46437        -0.001757      0.001307     -0.000645
     -1.77554      1.14399      7.32936        -0.003570      0.001307     -0.000417
     -0.91474      1.82005      4.89468        -0.002101      0.001035     -0.000288
     -0.78634      3.50663      6.93958         0.003559     -0.000221      0.000317
     -0.78030     -1.31828      7.79999        -0.002938      0.001234     -0.001140
     -0.56442     -1.02516     11.86467        -0.003182     -0.000142      0.000643
     -0.26902     -4.44453      4.75833         0.031179      0.008980     -0.007201
      0.65499     -3.50171      7.71269        -0.004087     -0.000093      0.000700
      0.80540      5.59626      6.64381        -0.003977      0.004828     -0.002054
      0.77053      1.13637      2.91097        -0.002370     -0.002122      0.001249
      0.88879     -1.82348      9.80950        -0.004109      0.001245     -0.000265
      0.85759      1.41671      6.88559        -0.003572     -0.004167      0.000270
      1.44683     -4.95819      9.80352        -0.005067     -0.002035     -0.000285
      1.89620     -1.21013      7.45689        -0.002241     -0.002256     -0.000051
      1.78458     -0.39550      4.86267         0.003199     -0.001278      0.000085
     -2.12501      1.09508     12.19434         0.000207      0.002479     -0.000698
      2.04590     -1.32139     12.15302        -0.002234     -0.001369     -0.000688
     -1.78398      5.88171      7.25193        -0.004178     -0.003535      0.000082
      3.35653      1.16195      3.36738        -0.001340     -0.002976     -0.004835
      3.65780      0.89287      6.61920        -0.002221     -0.000775      0.003391
      4.48693      3.40577      6.93973        -0.003534     -0.000073     -0.001149
     -4.65533     -1.82196      8.16524        -0.003907     -0.001284     -0.000315
     -1.92062     -0.23098      8.19202        -0.004509      0.002136     -0.000267
     -1.90827     -0.28147     11.34555        -0.002919      0.003471     -0.001178
     -0.70311      5.03890      6.39381        -0.003978     -0.000604     -0.001395
     -0.59458      1.93056      6.48808        -0.003743     -0.000915     -0.000470
     -0.55931      1.96608      3.31408        -0.002633      0.000106     -0.000540
      0.69321     -1.93016      8.20388        -0.006754     -0.000107     -0.000429
      0.72303     -1.92549     11.41128        -0.005653      0.000072     -0.000428
      0.82969     -5.00949      8.30859        -0.005004     -0.000796     -0.002059
      2.02417      0.23700      3.39478        -0.002844     -0.003810     -0.001939
      4.88651      1.87799      6.46640        -0.005292     -0.000511      0.000613
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89267539 eV

  ML energy  without entropy=     -320.89267539  ML energy(sigma->0) =     -320.89267539

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.51644597 E(eV): -.32089268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1921  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31605   -14.18227   -13.87244     0.71423    -0.63032    -0.76833
  in kB     -28.50796   -28.24157   -27.62458     1.42226    -1.25517    -1.53000
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.508     -28.242     -27.625       1.422      -1.255      -1.530
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07964      0.23250      6.51037        -0.002473     -0.003010      0.001504
      0.73259     -3.89468      4.83810         0.025489      0.002011      0.000778
      1.92117     -3.18575      4.85738         0.025919      0.000801      0.009708
      1.71933     -2.03338      4.86413         0.005388      0.000220      0.001090
     -1.50324      3.44033      8.82147         0.008406      0.000044      0.003679
      2.46730     -3.44703      5.77736         0.004361      0.001057      0.003905
     -1.11046      5.15299      4.83219        -0.003904     -0.002824     -0.000464
     -4.24526     -3.35691      7.81858         0.000092     -0.000188     -0.000735
     -3.39137     -0.84270      7.88809        -0.002932      0.000958      0.002355
     -1.80112      0.17659      9.77840         0.001047      0.001795     -0.000511
     -1.80007      1.37554      2.46436        -0.001748      0.001303     -0.000649
     -1.77561      1.14401      7.32935        -0.003554      0.001307     -0.000405
     -0.91478      1.82007      4.89467        -0.002109      0.001030     -0.000286
     -0.78627      3.50662      6.93958         0.003542     -0.000217      0.000312
     -0.78035     -1.31825      7.79997        -0.002929      0.001229     -0.001144
     -0.56447     -1.02517     11.86468        -0.003172     -0.000145      0.000651
     -0.26847     -4.44437      4.75821         0.031102      0.008926     -0.007211
      0.65492     -3.50172      7.71270        -0.004071     -0.000093      0.000690
      0.80533      5.59635      6.64377        -0.003967      0.004814     -0.002044
      0.77049      1.13633      2.91099        -0.002363     -0.002112      0.001256
      0.88872     -1.82345      9.80950        -0.004110      0.001233     -0.000263
      0.85752      1.41663      6.88560        -0.003560     -0.004147      0.000258
      1.44674     -4.95823      9.80352        -0.005056     -0.002022     -0.000285
      1.89616     -1.21018      7.45688        -0.002234     -0.002242     -0.000041
      1.78464     -0.39552      4.86267         0.003193     -0.001279      0.000087
     -2.12501      1.09512     12.19432         0.000207      0.002470     -0.000694
      2.04586     -1.32142     12.15301        -0.002224     -0.001364     -0.000692
     -1.78406      5.88165      7.25193        -0.004168     -0.003521      0.000083
      3.35651      1.16190      3.36729        -0.001336     -0.002966     -0.004821
      3.65776      0.89286      6.61926        -0.002214     -0.000772      0.003383
      4.48686      3.40577      6.93971        -0.003520     -0.000074     -0.001137
     -4.65537     -1.82197      8.16524        -0.003894     -0.001273     -0.000314
     -1.92067     -0.23096      8.19202        -0.004490      0.002126     -0.000263
     -1.90830     -0.28143     11.34554        -0.002907      0.003454     -0.001166
     -0.70315      5.03890      6.39379        -0.003971     -0.000595     -0.001390
     -0.59462      1.93055      6.48807        -0.003736     -0.000906     -0.000470
     -0.55933      1.96608      3.31408        -0.002630      0.000108     -0.000531
      0.69314     -1.93017      8.20387        -0.006736     -0.000109     -0.000430
      0.72297     -1.92549     11.41127        -0.005638      0.000069     -0.000422
      0.82964     -5.00950      8.30857        -0.004990     -0.000790     -0.002057
      2.02415      0.23696      3.39476        -0.002835     -0.003797     -0.001925
      4.88646      1.87799      6.46641        -0.005276     -0.000508      0.000612
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89275251 eV

  ML energy  without entropy=     -320.89275251  ML energy(sigma->0) =     -320.89275251

      MLFF:  cpu time      0.0102: real time      0.0183
     LOOP+:  cpu time      0.0102: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.51807039 E(eV): -.32089275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1922  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31619   -14.18194   -13.87261     0.71440    -0.62978    -0.76869
  in kB     -28.50824   -28.24089   -27.62492     1.42261    -1.25410    -1.53071
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.508     -28.241     -27.625       1.423      -1.254      -1.531
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07961      0.23247      6.51039        -0.002466     -0.002998      0.001501
      0.73319     -3.89463      4.83812         0.025417      0.001994      0.000757
      1.92178     -3.18573      4.85761         0.025839      0.000798      0.009671
      1.71984     -2.03336      4.86424         0.005370      0.000218      0.001085
     -1.50245      3.44034      8.82182         0.008383      0.000045      0.003668
      2.46771     -3.44693      5.77773         0.004345      0.001054      0.003892
     -1.11052      5.15294      4.83218        -0.003893     -0.002804     -0.000463
     -4.24526     -3.35692      7.81857         0.000091     -0.000185     -0.000725
     -3.39142     -0.84268      7.88813        -0.002921      0.000958      0.002349
     -1.80110      0.17663      9.77839         0.001052      0.001779     -0.000506
     -1.80010      1.37557      2.46434        -0.001738      0.001299     -0.000653
     -1.77567      1.14404      7.32934        -0.003538      0.001307     -0.000393
     -0.91481      1.82009      4.89467        -0.002117      0.001025     -0.000283
     -0.78621      3.50662      6.93959         0.003525     -0.000213      0.000307
     -0.78041     -1.31823      7.79995        -0.002920      0.001224     -0.001148
     -0.56453     -1.02517     11.86469        -0.003162     -0.000148      0.000659
     -0.26792     -4.44421      4.75808         0.031026      0.008872     -0.007221
      0.65484     -3.50172      7.71272        -0.004055     -0.000092      0.000681
      0.80526      5.59643      6.64373        -0.003957      0.004799     -0.002034
      0.77045      1.13630      2.91101        -0.002357     -0.002103      0.001264
      0.88865     -1.82343      9.80949        -0.004111      0.001221     -0.000262
      0.85746      1.41656      6.88560        -0.003547     -0.004127      0.000245
      1.44665     -4.95827      9.80351        -0.005046     -0.002010     -0.000284
      1.89612     -1.21022      7.45688        -0.002227     -0.002228     -0.000031
      1.78469     -0.39554      4.86268         0.003186     -0.001280      0.000090
     -2.12500      1.09516     12.19431         0.000208      0.002460     -0.000690
      2.04582     -1.32144     12.15300        -0.002214     -0.001359     -0.000696
     -1.78413      5.88158      7.25193        -0.004159     -0.003507      0.000084
      3.35649      1.16184      3.36721        -0.001332     -0.002956     -0.004807
      3.65772      0.89285      6.61932        -0.002207     -0.000769      0.003376
      4.48680      3.40577      6.93969        -0.003506     -0.000074     -0.001125
     -4.65541     -1.82199      8.16524        -0.003882     -0.001262     -0.000312
     -1.92072     -0.23094      8.19202        -0.004471      0.002117     -0.000258
     -1.90833     -0.28140     11.34553        -0.002896      0.003437     -0.001154
     -0.70319      5.03889      6.39378        -0.003963     -0.000585     -0.001386
     -0.59465      1.93054      6.48807        -0.003730     -0.000897     -0.000469
     -0.55936      1.96608      3.31407        -0.002628      0.000110     -0.000523
      0.69307     -1.93017      8.20387        -0.006718     -0.000111     -0.000431
      0.72292     -1.92548     11.41127        -0.005622      0.000065     -0.000416
      0.82959     -5.00951      8.30855        -0.004976     -0.000785     -0.002056
      2.02412      0.23693      3.39474        -0.002826     -0.003785     -0.001911
      4.88640      1.87798      6.46641        -0.005260     -0.000505      0.000611
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89282939 eV

  ML energy  without entropy=     -320.89282939  ML energy(sigma->0) =     -320.89282939

      MLFF:  cpu time      0.0110: real time      0.0132
     LOOP+:  cpu time      0.0110: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.51969444 E(eV): -.32089283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1923  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31634   -14.18160   -13.87278     0.71458    -0.62924    -0.76904
  in kB     -28.50853   -28.24022   -27.62526     1.42296    -1.25303    -1.53141
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.508     -28.240     -27.625       1.423      -1.253      -1.531
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07958      0.23244      6.51040        -0.002458     -0.002986      0.001497
      0.73379     -3.89458      4.83814         0.025345      0.001977      0.000736
      1.92239     -3.18571      4.85784         0.025759      0.000795      0.009634
      1.72035     -2.03334      4.86434         0.005351      0.000217      0.001080
     -1.50165      3.44034      8.82217         0.008360      0.000046      0.003657
      2.46813     -3.44683      5.77810         0.004329      0.001052      0.003879
     -1.11059      5.15289      4.83218        -0.003883     -0.002785     -0.000462
     -4.24525     -3.35692      7.81856         0.000090     -0.000183     -0.000714
     -3.39147     -0.84267      7.88817        -0.002911      0.000958      0.002342
     -1.80108      0.17666      9.77838         0.001057      0.001764     -0.000501
     -1.80013      1.37559      2.46433        -0.001729      0.001295     -0.000656
     -1.77573      1.14406      7.32933        -0.003523      0.001306     -0.000382
     -0.91485      1.82010      4.89466        -0.002126      0.001021     -0.000281
     -0.78614      3.50661      6.93959         0.003509     -0.000209      0.000302
     -0.78046     -1.31821      7.79993        -0.002911      0.001219     -0.001152
     -0.56459     -1.02517     11.86470        -0.003152     -0.000151      0.000666
     -0.26737     -4.44405      4.75796         0.030949      0.008819     -0.007230
      0.65477     -3.50172      7.71273        -0.004039     -0.000091      0.000671
      0.80519      5.59652      6.64370        -0.003947      0.004785     -0.002024
      0.77041      1.13626      2.91103        -0.002350     -0.002094      0.001271
      0.88857     -1.82341      9.80949        -0.004112      0.001210     -0.000260
      0.85740      1.41648      6.88561        -0.003535     -0.004106      0.000233
      1.44656     -4.95830      9.80351        -0.005035     -0.001998     -0.000284
      1.89608     -1.21026      7.45688        -0.002220     -0.002214     -0.000021
      1.78475     -0.39557      4.86268         0.003180     -0.001281      0.000092
     -2.12500      1.09521     12.19430         0.000208      0.002450     -0.000686
      2.04578     -1.32146     12.15299        -0.002204     -0.001354     -0.000701
     -1.78420      5.88152      7.25193        -0.004149     -0.003493      0.000084
      3.35646      1.16179      3.36712        -0.001328     -0.002946     -0.004793
      3.65768      0.89283      6.61938        -0.002199     -0.000766      0.003369
      4.48674      3.40577      6.93967        -0.003492     -0.000075     -0.001113
     -4.65545     -1.82200      8.16523        -0.003869     -0.001251     -0.000310
     -1.92076     -0.23092      8.19201        -0.004452      0.002108     -0.000253
     -1.90836     -0.28136     11.34551        -0.002884      0.003419     -0.001142
     -0.70323      5.03888      6.39377        -0.003956     -0.000576     -0.001381
     -0.59469      1.93053      6.48806        -0.003723     -0.000888     -0.000469
     -0.55938      1.96608      3.31406        -0.002625      0.000112     -0.000514
      0.69300     -1.93017      8.20387        -0.006701     -0.000112     -0.000432
      0.72286     -1.92548     11.41126        -0.005606      0.000061     -0.000410
      0.82954     -5.00952      8.30853        -0.004961     -0.000779     -0.002054
      2.02409      0.23689      3.39472        -0.002817     -0.003772     -0.001897
      4.88635      1.87798      6.46642        -0.005243     -0.000502      0.000610
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89290603 eV

  ML energy  without entropy=     -320.89290603  ML energy(sigma->0) =     -320.89290603

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.52131811 E(eV): -.32089291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1924  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31648   -14.18127   -13.87296     0.71475    -0.62871    -0.76939
  in kB     -28.50882   -28.23956   -27.62562     1.42330    -1.25196    -1.53211
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.508     -28.240     -27.626       1.423      -1.252      -1.532
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07956      0.23241      6.51042        -0.002451     -0.002974      0.001494
      0.73440     -3.89454      4.83816         0.025274      0.001960      0.000715
      1.92301     -3.18569      4.85807         0.025679      0.000792      0.009598
      1.72086     -2.03332      4.86445         0.005333      0.000215      0.001075
     -1.50086      3.44034      8.82252         0.008337      0.000047      0.003646
      2.46854     -3.44673      5.77847         0.004314      0.001049      0.003866
     -1.11066      5.15284      4.83217        -0.003872     -0.002765     -0.000460
     -4.24525     -3.35693      7.81854         0.000089     -0.000180     -0.000704
     -3.39153     -0.84265      7.88822        -0.002901      0.000958      0.002335
     -1.80106      0.17669      9.77838         0.001062      0.001748     -0.000495
     -1.80016      1.37561      2.46432        -0.001719      0.001291     -0.000660
     -1.77580      1.14408      7.32932        -0.003507      0.001305     -0.000371
     -0.91488      1.82012      4.89466        -0.002134      0.001016     -0.000279
     -0.78608      3.50661      6.93960         0.003492     -0.000205      0.000297
     -0.78051     -1.31819      7.79991        -0.002902      0.001215     -0.001156
     -0.56464     -1.02517     11.86471        -0.003142     -0.000154      0.000674
     -0.26682     -4.44389      4.75783         0.030872      0.008766     -0.007240
      0.65470     -3.50172      7.71274        -0.004023     -0.000091      0.000661
      0.80512      5.59660      6.64366        -0.003937      0.004770     -0.002014
      0.77036      1.13622      2.91106        -0.002343     -0.002085      0.001278
      0.88850     -1.82338      9.80948        -0.004113      0.001198     -0.000258
      0.85733      1.41641      6.88561        -0.003522     -0.004086      0.000220
      1.44647     -4.95834      9.80350        -0.005024     -0.001986     -0.000284
      1.89604     -1.21030      7.45688        -0.002213     -0.002200     -0.000012
      1.78481     -0.39559      4.86268         0.003174     -0.001281      0.000095
     -2.12500      1.09525     12.19429         0.000208      0.002440     -0.000682
      2.04574     -1.32149     12.15298        -0.002194     -0.001349     -0.000705
     -1.78428      5.88146      7.25193        -0.004139     -0.003479      0.000085
      3.35644      1.16174      3.36703        -0.001325     -0.002935     -0.004779
      3.65765      0.89282      6.61944        -0.002192     -0.000763      0.003361
      4.48667      3.40577      6.93965        -0.003478     -0.000075     -0.001102
     -4.65549     -1.82201      8.16523        -0.003856     -0.001241     -0.000308
     -1.92081     -0.23090      8.19201        -0.004433      0.002098     -0.000249
     -1.90839     -0.28133     11.34550        -0.002872      0.003402     -0.001130
     -0.70327      5.03888      6.39375        -0.003948     -0.000567     -0.001377
     -0.59473      1.93052      6.48806        -0.003716     -0.000879     -0.000469
     -0.55941      1.96608      3.31406        -0.002623      0.000114     -0.000505
      0.69293     -1.93017      8.20386        -0.006683     -0.000114     -0.000433
      0.72280     -1.92548     11.41126        -0.005591      0.000057     -0.000405
      0.82949     -5.00953      8.30851        -0.004947     -0.000774     -0.002052
      2.02406      0.23685      3.39470        -0.002809     -0.003759     -0.001883
      4.88630      1.87797      6.46643        -0.005227     -0.000499      0.000609
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89298244 eV

  ML energy  without entropy=     -320.89298244  ML energy(sigma->0) =     -320.89298244

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.52294142 E(eV): -.32089298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1925  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31663   -14.18093   -13.87314     0.71492    -0.62817    -0.76974
  in kB     -28.50912   -28.23890   -27.62598     1.42363    -1.25089    -1.53281
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.509     -28.239     -27.626       1.424      -1.251      -1.533
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07953      0.23237      6.51043        -0.002443     -0.002963      0.001491
      0.73500     -3.89449      4.83818         0.025203      0.001943      0.000695
      1.92362     -3.18567      4.85830         0.025599      0.000789      0.009561
      1.72138     -2.03330      4.86455         0.005315      0.000214      0.001070
     -1.50006      3.44035      8.82286         0.008314      0.000048      0.003635
      2.46896     -3.44663      5.77884         0.004298      0.001047      0.003853
     -1.11073      5.15279      4.83216        -0.003861     -0.002745     -0.000459
     -4.24525     -3.35693      7.81853         0.000088     -0.000178     -0.000693
     -3.39158     -0.84263      7.88826        -0.002890      0.000958      0.002328
     -1.80104      0.17673      9.77837         0.001067      0.001732     -0.000490
     -1.80019      1.37564      2.46431        -0.001710      0.001287     -0.000664
     -1.77586      1.14410      7.32932        -0.003491      0.001305     -0.000359
     -0.91492      1.82014      4.89465        -0.002142      0.001011     -0.000276
     -0.78602      3.50661      6.93961         0.003475     -0.000201      0.000292
     -0.78056     -1.31817      7.79989        -0.002893      0.001210     -0.001160
     -0.56470     -1.02518     11.86472        -0.003132     -0.000158      0.000681
     -0.26626     -4.44373      4.75770         0.030794      0.008714     -0.007249
      0.65463     -3.50172      7.71275        -0.004007     -0.000090      0.000651
      0.80505      5.59669      6.64362        -0.003927      0.004756     -0.002003
      0.77032      1.13618      2.91108        -0.002337     -0.002076      0.001285
      0.88843     -1.82336      9.80948        -0.004113      0.001186     -0.000256
      0.85727      1.41633      6.88562        -0.003510     -0.004066      0.000208
      1.44638     -4.95837      9.80350        -0.005014     -0.001973     -0.000284
      1.89600     -1.21034      7.45688        -0.002206     -0.002186     -0.000002
      1.78486     -0.39561      4.86268         0.003168     -0.001282      0.000098
     -2.12499      1.09530     12.19427         0.000209      0.002431     -0.000678
      2.04570     -1.32151     12.15296        -0.002184     -0.001344     -0.000709
     -1.78435      5.88140      7.25194        -0.004129     -0.003466      0.000086
      3.35641      1.16169      3.36695        -0.001321     -0.002925     -0.004765
      3.65761      0.89280      6.61950        -0.002185     -0.000760      0.003354
      4.48661      3.40577      6.93962        -0.003464     -0.000076     -0.001090
     -4.65553     -1.82203      8.16523        -0.003844     -0.001230     -0.000306
     -1.92085     -0.23087      8.19201        -0.004414      0.002089     -0.000244
     -1.90841     -0.28129     11.34549        -0.002860      0.003385     -0.001117
     -0.70331      5.03887      6.39374        -0.003941     -0.000558     -0.001373
     -0.59477      1.93051      6.48806        -0.003710     -0.000870     -0.000469
     -0.55944      1.96608      3.31405        -0.002620      0.000116     -0.000497
      0.69287     -1.93017      8.20386        -0.006665     -0.000116     -0.000434
      0.72275     -1.92548     11.41125        -0.005575      0.000053     -0.000399
      0.82944     -5.00954      8.30849        -0.004932     -0.000769     -0.002049
      2.02403      0.23681      3.39468        -0.002800     -0.003747     -0.001869
      4.88624      1.87797      6.46643        -0.005211     -0.000496      0.000609
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89305860 eV

  ML energy  without entropy=     -320.89305860  ML energy(sigma->0) =     -320.89305860

      MLFF:  cpu time      0.0103: real time      0.0374
     LOOP+:  cpu time      0.0103: real time      0.0374

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.52456435 E(eV): -.32089306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1926  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31678   -14.18060   -13.87333     0.71508    -0.62763    -0.77009
  in kB     -28.50941   -28.23824   -27.62636     1.42396    -1.24983    -1.53351
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.509     -28.238     -27.626       1.424      -1.250      -1.533
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07951      0.23234      6.51045        -0.002436     -0.002951      0.001488
      0.73560     -3.89444      4.83820         0.025132      0.001927      0.000674
      1.92423     -3.18565      4.85853         0.025520      0.000786      0.009525
      1.72189     -2.03328      4.86465         0.005297      0.000212      0.001066
     -1.49927      3.44035      8.82321         0.008291      0.000049      0.003624
      2.46937     -3.44653      5.77921         0.004283      0.001044      0.003840
     -1.11080      5.15274      4.83215        -0.003851     -0.002726     -0.000458
     -4.24525     -3.35693      7.81852         0.000088     -0.000175     -0.000683
     -3.39163     -0.84262      7.88830        -0.002880      0.000958      0.002322
     -1.80102      0.17676      9.77836         0.001071      0.001716     -0.000485
     -1.80022      1.37566      2.46430        -0.001701      0.001283     -0.000667
     -1.77592      1.14413      7.32931        -0.003475      0.001304     -0.000348
     -0.91496      1.82016      4.89465        -0.002150      0.001006     -0.000274
     -0.78595      3.50660      6.93961         0.003459     -0.000197      0.000287
     -0.78061     -1.31814      7.79987        -0.002884      0.001205     -0.001164
     -0.56475     -1.02518     11.86473        -0.003123     -0.000161      0.000689
     -0.26571     -4.44357      4.75758         0.030717      0.008662     -0.007259
      0.65455     -3.50172      7.71277        -0.003991     -0.000090      0.000641
      0.80498      5.59677      6.64359        -0.003916      0.004741     -0.001993
      0.77028      1.13615      2.91110        -0.002330     -0.002067      0.001292
      0.88836     -1.82334      9.80947        -0.004114      0.001175     -0.000255
      0.85721      1.41626      6.88562        -0.003497     -0.004045      0.000195
      1.44629     -4.95841      9.80349        -0.005003     -0.001961     -0.000284
      1.89596     -1.21038      7.45688        -0.002199     -0.002172      0.000008
      1.78492     -0.39563      4.86268         0.003162     -0.001283      0.000100
     -2.12499      1.09534     12.19426         0.000209      0.002421     -0.000674
      2.04566     -1.32154     12.15295        -0.002174     -0.001340     -0.000712
     -1.78443      5.88133      7.25194        -0.004120     -0.003452      0.000086
      3.35639      1.16163      3.36686        -0.001317     -0.002915     -0.004751
      3.65757      0.89279      6.61956        -0.002177     -0.000758      0.003346
      4.48655      3.40577      6.93960        -0.003450     -0.000077     -0.001078
     -4.65557     -1.82204      8.16522        -0.003831     -0.001219     -0.000304
     -1.92090     -0.23085      8.19201        -0.004395      0.002080     -0.000240
     -1.90844     -0.28126     11.34548        -0.002849      0.003367     -0.001105
     -0.70335      5.03887      6.39372        -0.003933     -0.000549     -0.001368
     -0.59481      1.93050      6.48805        -0.003703     -0.000861     -0.000469
     -0.55946      1.96608      3.31405        -0.002618      0.000118     -0.000488
      0.69280     -1.93017      8.20385        -0.006647     -0.000118     -0.000435
      0.72269     -1.92548     11.41125        -0.005559      0.000049     -0.000393
      0.82939     -5.00954      8.30847        -0.004918     -0.000763     -0.002047
      2.02400      0.23677      3.39467        -0.002791     -0.003734     -0.001856
      4.88619      1.87796      6.46644        -0.005195     -0.000493      0.000608
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89313453 eV

  ML energy  without entropy=     -320.89313453  ML energy(sigma->0) =     -320.89313453

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.52618691 E(eV): -.32089313E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1927  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31693   -14.18027   -13.87352     0.71525    -0.62710    -0.77044
  in kB     -28.50971   -28.23758   -27.62674     1.42429    -1.24876    -1.53421
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.509     -28.238     -27.627       1.424      -1.249      -1.534
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07948      0.23231      6.51047        -0.002428     -0.002939      0.001485
      0.73620     -3.89439      4.83822         0.025060      0.001911      0.000653
      1.92484     -3.18564      4.85876         0.025440      0.000783      0.009488
      1.72240     -2.03325      4.86476         0.005279      0.000211      0.001061
     -1.49847      3.44036      8.82356         0.008268      0.000050      0.003613
      2.46978     -3.44643      5.77958         0.004267      0.001042      0.003827
     -1.11087      5.15269      4.83214        -0.003840     -0.002706     -0.000457
     -4.24525     -3.35694      7.81850         0.000087     -0.000173     -0.000672
     -3.39168     -0.84260      7.88834        -0.002870      0.000958      0.002315
     -1.80101      0.17679      9.77835         0.001076      0.001701     -0.000479
     -1.80026      1.37568      2.46429        -0.001691      0.001279     -0.000671
     -1.77599      1.14415      7.32930        -0.003460      0.001303     -0.000337
     -0.91499      1.82018      4.89464        -0.002158      0.001001     -0.000272
     -0.78589      3.50660      6.93962         0.003442     -0.000193      0.000283
     -0.78067     -1.31812      7.79985        -0.002875      0.001200     -0.001168
     -0.56481     -1.02518     11.86474        -0.003113     -0.000164      0.000696
     -0.26516     -4.44341      4.75745         0.030639      0.008611     -0.007268
      0.65448     -3.50173      7.71278        -0.003975     -0.000089      0.000631
      0.80491      5.59686      6.64355        -0.003906      0.004727     -0.001983
      0.77024      1.13611      2.91112        -0.002323     -0.002057      0.001300
      0.88828     -1.82332      9.80947        -0.004115      0.001163     -0.000253
      0.85714      1.41619      6.88563        -0.003485     -0.004025      0.000183
      1.44620     -4.95845      9.80349        -0.004992     -0.001949     -0.000284
      1.89592     -1.21042      7.45688        -0.002192     -0.002157      0.000018
      1.78498     -0.39566      4.86268         0.003156     -0.001284      0.000103
     -2.12499      1.09538     12.19425         0.000209      0.002411     -0.000670
      2.04562     -1.32156     12.15294        -0.002164     -0.001335     -0.000716
     -1.78450      5.88127      7.25194        -0.004110     -0.003438      0.000087
      3.35637      1.16158      3.36678        -0.001313     -0.002904     -0.004737
      3.65753      0.89278      6.61962        -0.002170     -0.000755      0.003339
      4.48649      3.40577      6.93958        -0.003436     -0.000078     -0.001066
     -4.65561     -1.82205      8.16522        -0.003819     -0.001209     -0.000302
     -1.92094     -0.23083      8.19200        -0.004377      0.002070     -0.000236
     -1.90847     -0.28122     11.34547        -0.002837      0.003350     -0.001093
     -0.70339      5.03886      6.39371        -0.003925     -0.000540     -0.001364
     -0.59484      1.93049      6.48805        -0.003697     -0.000853     -0.000469
     -0.55949      1.96609      3.31404        -0.002615      0.000120     -0.000480
      0.69273     -1.93017      8.20385        -0.006630     -0.000120     -0.000436
      0.72263     -1.92548     11.41124        -0.005544      0.000045     -0.000387
      0.82934     -5.00955      8.30845        -0.004904     -0.000758     -0.002045
      2.02397      0.23673      3.39465        -0.002782     -0.003721     -0.001842
      4.88614      1.87796      6.46644        -0.005179     -0.000490      0.000607
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89321022 eV

  ML energy  without entropy=     -320.89321022  ML energy(sigma->0) =     -320.89321022

      MLFF:  cpu time      0.0108: real time      0.0137
     LOOP+:  cpu time      0.0108: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.52780910 E(eV): -.32089321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1928  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31708   -14.17994   -13.87372     0.71541    -0.62656    -0.77079
  in kB     -28.51000   -28.23692   -27.62714     1.42461    -1.24769    -1.53490
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.510     -28.237     -27.627       1.425      -1.248      -1.535
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07945      0.23228      6.51048        -0.002420     -0.002928      0.001482
      0.73681     -3.89434      4.83823         0.024989      0.001895      0.000633
      1.92546     -3.18562      4.85899         0.025360      0.000780      0.009452
      1.72291     -2.03323      4.86486         0.005261      0.000209      0.001056
     -1.49768      3.44036      8.82391         0.008245      0.000050      0.003602
      2.47019     -3.44633      5.77995         0.004252      0.001039      0.003815
     -1.11094      5.15264      4.83214        -0.003830     -0.002687     -0.000456
     -4.24525     -3.35694      7.81849         0.000086     -0.000170     -0.000662
     -3.39173     -0.84258      7.88838        -0.002860      0.000958      0.002308
     -1.80099      0.17682      9.77834         0.001081      0.001685     -0.000474
     -1.80029      1.37571      2.46428        -0.001682      0.001275     -0.000675
     -1.77605      1.14417      7.32930        -0.003444      0.001303     -0.000325
     -0.91503      1.82020      4.89464        -0.002166      0.000996     -0.000269
     -0.78583      3.50659      6.93962         0.003425     -0.000189      0.000278
     -0.78072     -1.31810      7.79983        -0.002866      0.001196     -0.001172
     -0.56487     -1.02518     11.86475        -0.003103     -0.000167      0.000703
     -0.26461     -4.44325      4.75732         0.030561      0.008561     -0.007277
      0.65441     -3.50173      7.71279        -0.003959     -0.000088      0.000622
      0.80484      5.59695      6.64351        -0.003896      0.004712     -0.001973
      0.77020      1.13607      2.91114        -0.002317     -0.002048      0.001307
      0.88821     -1.82330      9.80946        -0.004115      0.001152     -0.000251
      0.85708      1.41611      6.88563        -0.003472     -0.004005      0.000170
      1.44611     -4.95848      9.80348        -0.004981     -0.001937     -0.000284
      1.89588     -1.21046      7.45688        -0.002185     -0.002143      0.000028
      1.78503     -0.39568      4.86268         0.003150     -0.001284      0.000105
     -2.12498      1.09543     12.19424         0.000209      0.002402     -0.000666
      2.04558     -1.32159     12.15293        -0.002154     -0.001330     -0.000720
     -1.78457      5.88121      7.25194        -0.004100     -0.003424      0.000088
      3.35634      1.16153      3.36669        -0.001309     -0.002894     -0.004723
      3.65749      0.89276      6.61968        -0.002162     -0.000752      0.003331
      4.48642      3.40576      6.93956        -0.003422     -0.000078     -0.001054
     -4.65565     -1.82207      8.16522        -0.003806     -0.001198     -0.000300
     -1.92099     -0.23081      8.19200        -0.004358      0.002061     -0.000231
     -1.90850     -0.28119     11.34545        -0.002825      0.003332     -0.001081
     -0.70343      5.03885      6.39370        -0.003918     -0.000531     -0.001360
     -0.59488      1.93048      6.48804        -0.003690     -0.000844     -0.000469
     -0.55952      1.96609      3.31404        -0.002613      0.000121     -0.000471
      0.69266     -1.93017      8.20385        -0.006612     -0.000121     -0.000437
      0.72258     -1.92548     11.41124        -0.005528      0.000041     -0.000381
      0.82929     -5.00956      8.30843        -0.004889     -0.000752     -0.002043
      2.02394      0.23670      3.39463        -0.002773     -0.003709     -0.001828
      4.88608      1.87795      6.46645        -0.005163     -0.000487      0.000606
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89328567 eV

  ML energy  without entropy=     -320.89328567  ML energy(sigma->0) =     -320.89328567

      MLFF:  cpu time      0.0110: real time      0.0126
     LOOP+:  cpu time      0.0110: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.52943092 E(eV): -.32089329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1929  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31723   -14.17961   -13.87392     0.71556    -0.62603    -0.77114
  in kB     -28.51030   -28.23627   -27.62754     1.42492    -1.24662    -1.53560
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.510     -28.236     -27.627       1.425      -1.247      -1.536
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07943      0.23225      6.51050        -0.002413     -0.002916      0.001479
      0.73741     -3.89430      4.83825         0.024917      0.001880      0.000613
      1.92607     -3.18560      4.85922         0.025281      0.000777      0.009416
      1.72342     -2.03321      4.86496         0.005243      0.000208      0.001051
     -1.49688      3.44036      8.82426         0.008222      0.000051      0.003591
      2.47061     -3.44623      5.78032         0.004236      0.001036      0.003802
     -1.11101      5.15259      4.83213        -0.003819     -0.002668     -0.000455
     -4.24525     -3.35694      7.81848         0.000085     -0.000168     -0.000652
     -3.39179     -0.84257      7.88842        -0.002849      0.000958      0.002301
     -1.80097      0.17685      9.77833         0.001085      0.001669     -0.000469
     -1.80032      1.37573      2.46427        -0.001672      0.001271     -0.000678
     -1.77611      1.14420      7.32929        -0.003428      0.001302     -0.000314
     -0.91507      1.82021      4.89463        -0.002175      0.000991     -0.000267
     -0.78577      3.50659      6.93963         0.003409     -0.000185      0.000273
     -0.78077     -1.31808      7.79981        -0.002857      0.001191     -0.001176
     -0.56492     -1.02519     11.86477        -0.003093     -0.000170      0.000711
     -0.26406     -4.44309      4.75719         0.030483      0.008511     -0.007286
      0.65434     -3.50173      7.71280        -0.003943     -0.000088      0.000612
      0.80477      5.59703      6.64348        -0.003885      0.004698     -0.001964
      0.77015      1.13603      2.91117        -0.002310     -0.002039      0.001314
      0.88814     -1.82327      9.80946        -0.004116      0.001140     -0.000250
      0.85702      1.41604      6.88564        -0.003460     -0.003985      0.000158
      1.44602     -4.95852      9.80348        -0.004970     -0.001925     -0.000284
      1.89584     -1.21050      7.45688        -0.002178     -0.002129      0.000038
      1.78509     -0.39570      4.86269         0.003144     -0.001285      0.000108
     -2.12498      1.09547     12.19423         0.000210      0.002392     -0.000662
      2.04554     -1.32161     12.15292        -0.002144     -0.001325     -0.000724
     -1.78465      5.88115      7.25194        -0.004090     -0.003411      0.000089
      3.35632      1.16148      3.36661        -0.001306     -0.002884     -0.004709
      3.65745      0.89275      6.61974        -0.002155     -0.000749      0.003324
      4.48636      3.40576      6.93954        -0.003408     -0.000079     -0.001043
     -4.65569     -1.82208      8.16521        -0.003794     -0.001188     -0.000298
     -1.92103     -0.23079      8.19200        -0.004339      0.002051     -0.000227
     -1.90853     -0.28115     11.34544        -0.002814      0.003314     -0.001069
     -0.70347      5.03885      6.39368        -0.003910     -0.000522     -0.001355
     -0.59492      1.93048      6.48804        -0.003684     -0.000835     -0.000469
     -0.55954      1.96609      3.31403        -0.002610      0.000123     -0.000463
      0.69259     -1.93017      8.20384        -0.006594     -0.000123     -0.000438
      0.72252     -1.92548     11.41124        -0.005512      0.000037     -0.000376
      0.82924     -5.00957      8.30841        -0.004875     -0.000747     -0.002041
      2.02392      0.23666      3.39461        -0.002764     -0.003696     -0.001814
      4.88603      1.87795      6.46646        -0.005146     -0.000484      0.000605
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89336089 eV

  ML energy  without entropy=     -320.89336089  ML energy(sigma->0) =     -320.89336089

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.53105238 E(eV): -.32089336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1930  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31738   -14.17928   -13.87413     0.71572    -0.62549    -0.77149
  in kB     -28.51060   -28.23561   -27.62795     1.42523    -1.24556    -1.53630
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.510     -28.236     -27.628       1.425      -1.246      -1.536
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07940      0.23222      6.51051        -0.002405     -0.002904      0.001476
      0.73801     -3.89425      4.83827         0.024846      0.001864      0.000593
      1.92668     -3.18558      4.85945         0.025202      0.000774      0.009379
      1.72392     -2.03319      4.86507         0.005225      0.000207      0.001046
     -1.49608      3.44037      8.82461         0.008199      0.000051      0.003580
      2.47102     -3.44613      5.78069         0.004221      0.001034      0.003789
     -1.11108      5.15254      4.83212        -0.003809     -0.002648     -0.000454
     -4.24524     -3.35695      7.81846         0.000084     -0.000165     -0.000641
     -3.39184     -0.84255      7.88847        -0.002839      0.000958      0.002294
     -1.80095      0.17688      9.77832         0.001090      0.001654     -0.000464
     -1.80035      1.37575      2.46425        -0.001663      0.001267     -0.000682
     -1.77618      1.14422      7.32928        -0.003413      0.001301     -0.000303
     -0.91511      1.82023      4.89463        -0.002183      0.000986     -0.000265
     -0.78570      3.50659      6.93963         0.003392     -0.000181      0.000268
     -0.78082     -1.31806      7.79979        -0.002848      0.001186     -0.001180
     -0.56498     -1.02519     11.86478        -0.003083     -0.000173      0.000718
     -0.26351     -4.44293      4.75706         0.030405      0.008461     -0.007295
      0.65427     -3.50173      7.71282        -0.003927     -0.000087      0.000602
      0.80470      5.59712      6.64344        -0.003875      0.004683     -0.001954
      0.77011      1.13600      2.91119        -0.002304     -0.002030      0.001321
      0.88806     -1.82325      9.80945        -0.004116      0.001129     -0.000248
      0.85695      1.41597      6.88564        -0.003448     -0.003965      0.000146
      1.44593     -4.95855      9.80347        -0.004959     -0.001913     -0.000284
      1.89580     -1.21054      7.45688        -0.002172     -0.002115      0.000048
      1.78515     -0.39572      4.86269         0.003138     -0.001286      0.000111
     -2.12497      1.09552     12.19421         0.000210      0.002382     -0.000658
      2.04550     -1.32163     12.15290        -0.002134     -0.001321     -0.000728
     -1.78472      5.88108      7.25194        -0.004080     -0.003397      0.000089
      3.35630      1.16142      3.36652        -0.001302     -0.002873     -0.004694
      3.65741      0.89274      6.61980        -0.002147     -0.000746      0.003316
      4.48630      3.40576      6.93952        -0.003395     -0.000080     -0.001031
     -4.65572     -1.82209      8.16521        -0.003781     -0.001177     -0.000297
     -1.92108     -0.23077      8.19200        -0.004320      0.002042     -0.000223
     -1.90856     -0.28112     11.34543        -0.002803      0.003297     -0.001057
     -0.70351      5.03884      6.39367        -0.003903     -0.000513     -0.001351
     -0.59496      1.93047      6.48803        -0.003677     -0.000827     -0.000469
     -0.55957      1.96609      3.31403        -0.002608      0.000125     -0.000454
      0.69253     -1.93018      8.20384        -0.006576     -0.000125     -0.000439
      0.72246     -1.92548     11.41123        -0.005497      0.000033     -0.000370
      0.82919     -5.00958      8.30839        -0.004860     -0.000742     -0.002039
      2.02389      0.23662      3.39459        -0.002755     -0.003684     -0.001801
      4.88598      1.87794      6.46646        -0.005130     -0.000481      0.000604
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89343587 eV

  ML energy  without entropy=     -320.89343587  ML energy(sigma->0) =     -320.89343587

      MLFF:  cpu time      0.0102: real time      0.0160
     LOOP+:  cpu time      0.0102: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.53267346 E(eV): -.32089344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1931  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31746   -14.17890   -13.87430     0.71593    -0.62500    -0.77190
  in kB     -28.51076   -28.23485   -27.62830     1.42566    -1.24458    -1.53710
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.510     -28.235     -27.628       1.426      -1.245      -1.537
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07938      0.23218      6.51053        -0.002397     -0.002893      0.001474
      0.73861     -3.89420      4.83829         0.024774      0.001849      0.000573
      1.92729     -3.18556      4.85968         0.025123      0.000771      0.009343
      1.72443     -2.03317      4.86517         0.005207      0.000205      0.001042
     -1.49529      3.44037      8.82495         0.008176      0.000052      0.003570
      2.47143     -3.44603      5.78106         0.004206      0.001031      0.003776
     -1.11115      5.15249      4.83211        -0.003820     -0.002648     -0.000437
     -4.24524     -3.35695      7.81845         0.000083     -0.000163     -0.000631
     -3.39189     -0.84253      7.88851        -0.002829      0.000957      0.002287
     -1.80093      0.17692      9.77831         0.001094      0.001638     -0.000459
     -1.80038      1.37578      2.46424        -0.001654      0.001263     -0.000686
     -1.77624      1.14424      7.32927        -0.003376      0.001319     -0.000308
     -0.91515      1.82025      4.89462        -0.002191      0.000981     -0.000263
     -0.78564      3.50658      6.93964         0.003375     -0.000177      0.000263
     -0.78087     -1.31804      7.79977        -0.002839      0.001181     -0.001183
     -0.56504     -1.02519     11.86479        -0.003074     -0.000176      0.000725
     -0.26295     -4.44278      4.75694         0.030327      0.008412     -0.007303
      0.65419     -3.50173      7.71283        -0.003911     -0.000086      0.000593
      0.80463      5.59720      6.64341        -0.003865      0.004668     -0.001944
      0.77007      1.13596      2.91121        -0.002297     -0.002020      0.001328
      0.88799     -1.82323      9.80945        -0.004117      0.001118     -0.000246
      0.85689      1.41589      6.88564        -0.003435     -0.003945      0.000133
      1.44584     -4.95859      9.80347        -0.004948     -0.001901     -0.000284
      1.89576     -1.21058      7.45687        -0.002165     -0.002101      0.000057
      1.78520     -0.39575      4.86269         0.003132     -0.001287      0.000113
     -2.12497      1.09556     12.19420         0.000210      0.002372     -0.000654
      2.04546     -1.32166     12.15289        -0.002124     -0.001316     -0.000732
     -1.78480      5.88102      7.25195        -0.004069     -0.003383      0.000090
      3.35627      1.16137      3.36644        -0.001298     -0.002863     -0.004680
      3.65737      0.89272      6.61986        -0.002140     -0.000743      0.003308
      4.48624      3.40576      6.93950        -0.003381     -0.000081     -0.001020
     -4.65576     -1.82210      8.16521        -0.003769     -0.001167     -0.000295
     -1.92113     -0.23075      8.19199        -0.004302      0.002032     -0.000218
     -1.90859     -0.28108     11.34542        -0.002791      0.003279     -0.001046
     -0.70355      5.03884      6.39365        -0.003895     -0.000505     -0.001347
     -0.59499      1.93046      6.48803        -0.003671     -0.000818     -0.000469
     -0.55960      1.96609      3.31402        -0.002605      0.000126     -0.000446
      0.69246     -1.93018      8.20383        -0.006558     -0.000127     -0.000440
      0.72240     -1.92548     11.41123        -0.005481      0.000029     -0.000364
      0.82914     -5.00958      8.30837        -0.004846     -0.000736     -0.002037
      2.02386      0.23658      3.39457        -0.002746     -0.003671     -0.001787
      4.88592      1.87794      6.46647        -0.005114     -0.000479      0.000603
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89351061 eV

  ML energy  without entropy=     -320.89351061  ML energy(sigma->0) =     -320.89351061

      MLFF:  cpu time      0.0109: real time      0.0130
     LOOP+:  cpu time      0.0109: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.53429418 E(eV): -.32089351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1932  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31761   -14.17858   -13.87452     0.71608    -0.62447    -0.77224
  in kB     -28.51107   -28.23420   -27.62873     1.42596    -1.24352    -1.53779
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.511     -28.234     -27.629       1.426      -1.244      -1.538
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07935      0.23215      6.51054        -0.002390     -0.002881      0.001471
      0.73921     -3.89416      4.83830         0.024703      0.001834      0.000553
      1.92790     -3.18554      4.85991         0.025044      0.000768      0.009307
      1.72494     -2.03315      4.86527         0.005189      0.000204      0.001037
     -1.49449      3.44038      8.82530         0.008153      0.000052      0.003559
      2.47184     -3.44593      5.78143         0.004190      0.001028      0.003764
     -1.11122      5.15244      4.83210        -0.003809     -0.002628     -0.000438
     -4.24524     -3.35695      7.81844         0.000082     -0.000160     -0.000621
     -3.39194     -0.84252      7.88855        -0.002819      0.000957      0.002280
     -1.80091      0.17695      9.77830         0.001099      0.001623     -0.000454
     -1.80041      1.37580      2.46423        -0.001644      0.001259     -0.000689
     -1.77630      1.14427      7.32927        -0.003362      0.001315     -0.000294
     -0.91518      1.82027      4.89462        -0.002199      0.000976     -0.000261
     -0.78558      3.50658      6.93964         0.003359     -0.000173      0.000258
     -0.78093     -1.31801      7.79975        -0.002830      0.001176     -0.001187
     -0.56509     -1.02519     11.86480        -0.003064     -0.000179      0.000732
     -0.26240     -4.44262      4.75681         0.030248      0.008363     -0.007312
      0.65412     -3.50173      7.71284        -0.003895     -0.000086      0.000583
      0.80456      5.59729      6.64337        -0.003854      0.004654     -0.001934
      0.77003      1.13592      2.91123        -0.002290     -0.002011      0.001335
      0.88792     -1.82321      9.80944        -0.004117      0.001106     -0.000244
      0.85683      1.41582      6.88565        -0.003423     -0.003925      0.000121
      1.44575     -4.95863      9.80346        -0.004937     -0.001889     -0.000284
      1.89572     -1.21061      7.45687        -0.002158     -0.002087      0.000067
      1.78526     -0.39577      4.86269         0.003126     -0.001288      0.000116
     -2.12497      1.09560     12.19419         0.000210      0.002363     -0.000651
      2.04542     -1.32168     12.15288        -0.002114     -0.001311     -0.000735
     -1.78487      5.88096      7.25195        -0.004059     -0.003370      0.000091
      3.35625      1.16132      3.36635        -0.001295     -0.002852     -0.004666
      3.65733      0.89271      6.61992        -0.002132     -0.000741      0.003301
      4.48618      3.40576      6.93948        -0.003367     -0.000081     -0.001008
     -4.65580     -1.82212      8.16520        -0.003757     -0.001157     -0.000292
     -1.92117     -0.23072      8.19199        -0.004283      0.002024     -0.000215
     -1.90862     -0.28105     11.34541        -0.002780      0.003262     -0.001034
     -0.70359      5.03883      6.39364        -0.003888     -0.000497     -0.001342
     -0.59503      1.93045      6.48802        -0.003663     -0.000808     -0.000469
     -0.55962      1.96609      3.31402        -0.002603      0.000128     -0.000437
      0.69239     -1.93018      8.20383        -0.006540     -0.000128     -0.000441
      0.72235     -1.92548     11.41122        -0.005466      0.000025     -0.000358
      0.82909     -5.00959      8.30834        -0.004831     -0.000731     -0.002035
      2.02383      0.23654      3.39455        -0.002737     -0.003659     -0.001773
      4.88587      1.87793      6.46648        -0.005097     -0.000476      0.000601
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89358512 eV

  ML energy  without entropy=     -320.89358512  ML energy(sigma->0) =     -320.89358512

      MLFF:  cpu time      0.0108: real time      0.0131
     LOOP+:  cpu time      0.0108: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.53591452 E(eV): -.32089359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1933  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31776   -14.17825   -13.87474     0.71623    -0.62393    -0.77259
  in kB     -28.51137   -28.23356   -27.62917     1.42626    -1.24245    -1.53849
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.511     -28.234     -27.629       1.426      -1.242      -1.538
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07932      0.23212      6.51056        -0.002382     -0.002869      0.001468
      0.73982     -3.89411      4.83832         0.024631      0.001819      0.000533
      1.92852     -3.18552      4.86013         0.024965      0.000765      0.009271
      1.72545     -2.03313      4.86537         0.005172      0.000203      0.001032
     -1.49370      3.44038      8.82565         0.008130      0.000052      0.003548
      2.47225     -3.44583      5.78179         0.004175      0.001026      0.003751
     -1.11129      5.15239      4.83209        -0.003797     -0.002609     -0.000441
     -4.24524     -3.35696      7.81843         0.000082     -0.000158     -0.000611
     -3.39199     -0.84250      7.88859        -0.002809      0.000957      0.002274
     -1.80089      0.17698      9.77829         0.001103      0.001607     -0.000450
     -1.80044      1.37582      2.46422        -0.001635      0.001254     -0.000693
     -1.77636      1.14429      7.32926        -0.003350      0.001309     -0.000280
     -0.91522      1.82029      4.89461        -0.002206      0.000971     -0.000259
     -0.78552      3.50658      6.93965         0.003342     -0.000169      0.000254
     -0.78098     -1.31799      7.79973        -0.002821      0.001172     -0.001191
     -0.56515     -1.02520     11.86481        -0.003054     -0.000182      0.000739
     -0.26185     -4.44246      4.75667         0.030170      0.008315     -0.007321
      0.65405     -3.50174      7.71285        -0.003879     -0.000085      0.000574
      0.80449      5.59737      6.64333        -0.003844      0.004639     -0.001924
      0.76999      1.13588      2.91126        -0.002284     -0.002002      0.001342
      0.88784     -1.82319      9.80944        -0.004118      0.001095     -0.000243
      0.85676      1.41575      6.88565        -0.003410     -0.003905      0.000108
      1.44566     -4.95866      9.80346        -0.004926     -0.001877     -0.000284
      1.89568     -1.21065      7.45688        -0.002151     -0.002073      0.000077
      1.78532     -0.39579      4.86269         0.003120     -0.001288      0.000118
     -2.12496      1.09565     12.19418         0.000210      0.002353     -0.000647
      2.04539     -1.32171     12.15286        -0.002104     -0.001307     -0.000739
     -1.78494      5.88090      7.25195        -0.004049     -0.003356      0.000092
      3.35623      1.16127      3.36626        -0.001291     -0.002842     -0.004652
      3.65729      0.89269      6.61998        -0.002124     -0.000738      0.003293
      4.48611      3.40576      6.93946        -0.003353     -0.000082     -0.000997
     -4.65584     -1.82213      8.16520        -0.003746     -0.001147     -0.000288
     -1.92122     -0.23070      8.19199        -0.004263      0.002017     -0.000212
     -1.90865     -0.28101     11.34540        -0.002768      0.003245     -0.001022
     -0.70363      5.03882      6.39363        -0.003880     -0.000489     -0.001336
     -0.59507      1.93044      6.48802        -0.003654     -0.000798     -0.000471
     -0.55965      1.96609      3.31401        -0.002600      0.000129     -0.000428
      0.69232     -1.93018      8.20382        -0.006522     -0.000130     -0.000442
      0.72229     -1.92548     11.41122        -0.005451      0.000021     -0.000353
      0.82904     -5.00960      8.30832        -0.004817     -0.000726     -0.002033
      2.02380      0.23650      3.39453        -0.002728     -0.003646     -0.001760
      4.88582      1.87793      6.46648        -0.005081     -0.000473      0.000600
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89365940 eV

  ML energy  without entropy=     -320.89365940  ML energy(sigma->0) =     -320.89365940

      MLFF:  cpu time      0.0102: real time      0.0184
     LOOP+:  cpu time      0.0102: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.53753451 E(eV): -.32089366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1934  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31791   -14.17793   -13.87497     0.71638    -0.62340    -0.77294
  in kB     -28.51167   -28.23292   -27.62962     1.42655    -1.24139    -1.53918
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.511     -28.233     -27.630       1.427      -1.241      -1.539
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07930      0.23209      6.51058        -0.002375     -0.002857      0.001465
      0.74042     -3.89406      4.83834         0.024560      0.001804      0.000513
      1.92913     -3.18550      4.86036         0.024886      0.000762      0.009236
      1.72596     -2.03311      4.86548         0.005154      0.000201      0.001027
     -1.49290      3.44039      8.82600         0.008107      0.000053      0.003538
      2.47266     -3.44573      5.78216         0.004159      0.001023      0.003738
     -1.11136      5.15234      4.83209        -0.003786     -0.002589     -0.000444
     -4.24524     -3.35696      7.81841         0.000081     -0.000155     -0.000601
     -3.39204     -0.84248      7.88863        -0.002799      0.000957      0.002267
     -1.80087      0.17701      9.77829         0.001107      0.001592     -0.000445
     -1.80047      1.37585      2.46421        -0.001626      0.001250     -0.000697
     -1.77643      1.14431      7.32926        -0.003339      0.001302     -0.000264
     -0.91526      1.82030      4.89461        -0.002214      0.000966     -0.000257
     -0.78545      3.50657      6.93965         0.003326     -0.000165      0.000249
     -0.78103     -1.31797      7.79971        -0.002813      0.001167     -0.001195
     -0.56520     -1.02520     11.86483        -0.003044     -0.000185      0.000746
     -0.26130     -4.44231      4.75654         0.030091      0.008268     -0.007329
      0.65398     -3.50174      7.71286        -0.003863     -0.000084      0.000564
      0.80442      5.59746      6.64330        -0.003833      0.004624     -0.001915
      0.76994      1.13585      2.91128        -0.002277     -0.001992      0.001348
      0.88777     -1.82317      9.80944        -0.004118      0.001084     -0.000241
      0.85670      1.41567      6.88565        -0.003397     -0.003885      0.000096
      1.44557     -4.95870      9.80345        -0.004915     -0.001865     -0.000284
      1.89564     -1.21069      7.45688        -0.002144     -0.002060      0.000086
      1.78537     -0.39582      4.86269         0.003114     -0.001289      0.000121
     -2.12496      1.09569     12.19416         0.000209      0.002343     -0.000643
      2.04535     -1.32173     12.15285        -0.002094     -0.001302     -0.000742
     -1.78502      5.88084      7.25195        -0.004039     -0.003342      0.000093
      3.35620      1.16121      3.36618        -0.001287     -0.002831     -0.004637
      3.65725      0.89268      6.62004        -0.002117     -0.000735      0.003285
      4.48605      3.40576      6.93945        -0.003340     -0.000083     -0.000985
     -4.65588     -1.82214      8.16520        -0.003735     -0.001137     -0.000284
     -1.92126     -0.23068      8.19199        -0.004244      0.002010     -0.000209
     -1.90868     -0.28098     11.34539        -0.002757      0.003227     -0.001010
     -0.70367      5.03882      6.39361        -0.003873     -0.000481     -0.001331
     -0.59511      1.93043      6.48801        -0.003645     -0.000788     -0.000473
     -0.55968      1.96609      3.31401        -0.002598      0.000131     -0.000420
      0.69225     -1.93018      8.20382        -0.006504     -0.000132     -0.000442
      0.72223     -1.92548     11.41122        -0.005435      0.000017     -0.000347
      0.82899     -5.00961      8.30830        -0.004802     -0.000720     -0.002031
      2.02377      0.23647      3.39451        -0.002719     -0.003634     -0.001746
      4.88576      1.87792      6.46649        -0.005064     -0.000470      0.000599
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89373343 eV

  ML energy  without entropy=     -320.89373343  ML energy(sigma->0) =     -320.89373343

      MLFF:  cpu time      0.0114: real time      0.0124
     LOOP+:  cpu time      0.0114: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.53915412 E(eV): -.32089373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1935  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31806   -14.17761   -13.87520     0.71652    -0.62286    -0.77329
  in kB     -28.51197   -28.23227   -27.63009     1.42683    -1.24033    -1.53987
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.512     -28.232     -27.630       1.427      -1.240      -1.540
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07927      0.23206      6.51059        -0.002367     -0.002846      0.001462
      0.74102     -3.89402      4.83835         0.024488      0.001790      0.000494
      1.92974     -3.18548      4.86059         0.024807      0.000759      0.009200
      1.72647     -2.03309      4.86558         0.005137      0.000200      0.001022
     -1.49211      3.44039      8.82634         0.008085      0.000053      0.003527
      2.47307     -3.44563      5.78253         0.004144      0.001020      0.003726
     -1.11143      5.15229      4.83208        -0.003774     -0.002569     -0.000448
     -4.24524     -3.35696      7.81840         0.000080     -0.000153     -0.000591
     -3.39210     -0.84246      7.88868        -0.002789      0.000957      0.002261
     -1.80085      0.17704      9.77828         0.001111      0.001576     -0.000441
     -1.80050      1.37587      2.46419        -0.001617      0.001246     -0.000700
     -1.77649      1.14434      7.32925        -0.003327      0.001296     -0.000249
     -0.91530      1.82032      4.89460        -0.002222      0.000961     -0.000255
     -0.78539      3.50657      6.93966         0.003310     -0.000161      0.000244
     -0.78108     -1.31795      7.79969        -0.002804      0.001162     -0.001198
     -0.56526     -1.02520     11.86484        -0.003034     -0.000188      0.000753
     -0.26074     -4.44215      4.75641         0.030012      0.008221     -0.007337
      0.65391     -3.50174      7.71287        -0.003847     -0.000083      0.000555
      0.80435      5.59754      6.64326        -0.003823      0.004609     -0.001906
      0.76990      1.13581      2.91131        -0.002270     -0.001983      0.001355
      0.88769     -1.82315      9.80943        -0.004119      0.001072     -0.000239
      0.85664      1.41560      6.88566        -0.003384     -0.003865      0.000084
      1.44548     -4.95873      9.80344        -0.004904     -0.001853     -0.000284
      1.89560     -1.21073      7.45688        -0.002137     -0.002046      0.000096
      1.78543     -0.39584      4.86270         0.003109     -0.001290      0.000123
     -2.12496      1.09573     12.19415         0.000209      0.002333     -0.000640
      2.04531     -1.32175     12.15284        -0.002084     -0.001297     -0.000746
     -1.78509      5.88077      7.25195        -0.004029     -0.003328      0.000094
      3.35618      1.16116      3.36609        -0.001284     -0.002820     -0.004623
      3.65721      0.89267      6.62010        -0.002109     -0.000732      0.003277
      4.48599      3.40575      6.93943        -0.003326     -0.000084     -0.000974
     -4.65592     -1.82215      8.16519        -0.003723     -0.001128     -0.000280
     -1.92131     -0.23066      8.19198        -0.004225      0.002003     -0.000206
     -1.90871     -0.28094     11.34537        -0.002746      0.003210     -0.000999
     -0.70372      5.03881      6.39360        -0.003865     -0.000473     -0.001326
     -0.59515      1.93042      6.48801        -0.003636     -0.000778     -0.000474
     -0.55970      1.96610      3.31400        -0.002596      0.000132     -0.000411
      0.69219     -1.93018      8.20381        -0.006487     -0.000133     -0.000443
      0.72218     -1.92548     11.41121        -0.005420      0.000013     -0.000341
      0.82894     -5.00961      8.30828        -0.004788     -0.000715     -0.002028
      2.02374      0.23643      3.39449        -0.002710     -0.003621     -0.001733
      4.88571      1.87792      6.46649        -0.005048     -0.000468      0.000598
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89380724 eV

  ML energy  without entropy=     -320.89380724  ML energy(sigma->0) =     -320.89380724

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.54077337 E(eV): -.32089381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1936  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31822   -14.17728   -13.87544     0.71666    -0.62233    -0.77364
  in kB     -28.51228   -28.23163   -27.63056     1.42711    -1.23926    -1.54057
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.512     -28.232     -27.631       1.427      -1.239      -1.541
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07925      0.23203      6.51061        -0.002359     -0.002834      0.001459
      0.74162     -3.89397      4.83837         0.024417      0.001776      0.000474
      1.93035     -3.18547      4.86082         0.024729      0.000756      0.009164
      1.72697     -2.03307      4.86568         0.005119      0.000198      0.001017
     -1.49131      3.44040      8.82669         0.008062      0.000053      0.003517
      2.47348     -3.44553      5.78290         0.004128      0.001018      0.003714
     -1.11150      5.15224      4.83207        -0.003762     -0.002549     -0.000450
     -4.24523     -3.35696      7.81839         0.000079     -0.000150     -0.000580
     -3.39215     -0.84245      7.88872        -0.002779      0.000957      0.002254
     -1.80083      0.17707      9.77827         0.001116      0.001561     -0.000436
     -1.80053      1.37589      2.46418        -0.001607      0.001242     -0.000704
     -1.77655      1.14436      7.32924        -0.003316      0.001290     -0.000235
     -0.91534      1.82034      4.89460        -0.002230      0.000956     -0.000253
     -0.78533      3.50657      6.93966         0.003293     -0.000158      0.000240
     -0.78113     -1.31793      7.79966        -0.002795      0.001157     -0.001202
     -0.56532     -1.02521     11.86485        -0.003025     -0.000191      0.000760
     -0.26019     -4.44200      4.75628         0.029933      0.008174     -0.007345
      0.65383     -3.50174      7.71288        -0.003831     -0.000083      0.000546
      0.80427      5.59763      6.64323        -0.003813      0.004594     -0.001896
      0.76986      1.13577      2.91133        -0.002263     -0.001974      0.001362
      0.88762     -1.82313      9.80943        -0.004119      0.001061     -0.000237
      0.85658      1.41553      6.88566        -0.003371     -0.003845      0.000071
      1.44539     -4.95877      9.80344        -0.004893     -0.001841     -0.000284
      1.89556     -1.21077      7.45688        -0.002130     -0.002032      0.000106
      1.78549     -0.39586      4.86270         0.003103     -0.001291      0.000126
     -2.12495      1.09578     12.19414         0.000209      0.002324     -0.000636
      2.04527     -1.32178     12.15283        -0.002074     -0.001293     -0.000750
     -1.78517      5.88071      7.25195        -0.004018     -0.003314      0.000095
      3.35615      1.16111      3.36601        -0.001280     -0.002810     -0.004609
      3.65718      0.89265      6.62016        -0.002102     -0.000730      0.003269
      4.48593      3.40575      6.93941        -0.003312     -0.000084     -0.000963
     -4.65596     -1.82217      8.16519        -0.003712     -0.001118     -0.000277
     -1.92135     -0.23064      8.19198        -0.004206      0.001994     -0.000203
     -1.90874     -0.28091     11.34536        -0.002734      0.003193     -0.000988
     -0.70376      5.03881      6.39358        -0.003858     -0.000465     -0.001321
     -0.59518      1.93041      6.48800        -0.003628     -0.000768     -0.000476
     -0.55973      1.96610      3.31400        -0.002593      0.000134     -0.000403
      0.69212     -1.93018      8.20381        -0.006469     -0.000135     -0.000444
      0.72212     -1.92548     11.41121        -0.005404      0.000009     -0.000336
      0.82889     -5.00962      8.30826        -0.004773     -0.000710     -0.002026
      2.02372      0.23639      3.39447        -0.002701     -0.003608     -0.001719
      4.88566      1.87791      6.46650        -0.005031     -0.000465      0.000597
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89388080 eV

  ML energy  without entropy=     -320.89388080  ML energy(sigma->0) =     -320.89388080

      MLFF:  cpu time      0.0122: real time      0.0124
     LOOP+:  cpu time      0.0122: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.54239226 E(eV): -.32089388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1937  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31838   -14.17696   -13.87568     0.71680    -0.62180    -0.77399
  in kB     -28.51259   -28.23099   -27.63104     1.42739    -1.23820    -1.54126
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.512     -28.231     -27.631       1.427      -1.238      -1.541
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07922      0.23200      6.51062        -0.002351     -0.002822      0.001457
      0.74222     -3.89393      4.83838         0.024345      0.001762      0.000455
      1.93096     -3.18545      4.86104         0.024650      0.000752      0.009129
      1.72748     -2.03305      4.86578         0.005102      0.000197      0.001012
     -1.49052      3.44040      8.82704         0.008039      0.000053      0.003506
      2.47389     -3.44543      5.78327         0.004113      0.001015      0.003701
     -1.11156      5.15219      4.83206        -0.003750     -0.002530     -0.000450
     -4.24523     -3.35697      7.81838         0.000079     -0.000148     -0.000570
     -3.39220     -0.84243      7.88876        -0.002769      0.000956      0.002248
     -1.80081      0.17710      9.77826         0.001120      0.001546     -0.000431
     -1.80056      1.37591      2.46417        -0.001598      0.001238     -0.000707
     -1.77661      1.14438      7.32924        -0.003303      0.001286     -0.000222
     -0.91538      1.82036      4.89459        -0.002238      0.000951     -0.000251
     -0.78527      3.50656      6.93967         0.003277     -0.000154      0.000235
     -0.78119     -1.31791      7.79964        -0.002786      0.001152     -0.001206
     -0.56537     -1.02521     11.86487        -0.003015     -0.000194      0.000767
     -0.25964     -4.44184      4.75615         0.029854      0.008128     -0.007353
      0.65376     -3.50174      7.71290        -0.003815     -0.000082      0.000536
      0.80420      5.59771      6.64319        -0.003803      0.004579     -0.001887
      0.76982      1.13574      2.91135        -0.002256     -0.001964      0.001369
      0.88754     -1.82311      9.80942        -0.004119      0.001050     -0.000236
      0.85651      1.41546      6.88566        -0.003358     -0.003825      0.000059
      1.44530     -4.95880      9.80343        -0.004882     -0.001829     -0.000284
      1.89552     -1.21081      7.45688        -0.002123     -0.002018      0.000115
      1.78554     -0.39589      4.86270         0.003097     -0.001291      0.000128
     -2.12495      1.09582     12.19413         0.000209      0.002314     -0.000632
      2.04523     -1.32180     12.15281        -0.002064     -0.001288     -0.000753
     -1.78524      5.88065      7.25195        -0.004008     -0.003301      0.000096
      3.35613      1.16106      3.36592        -0.001277     -0.002799     -0.004594
      3.65714      0.89264      6.62022        -0.002094     -0.000727      0.003261
      4.48587      3.40575      6.93939        -0.003299     -0.000085     -0.000951
     -4.65600     -1.82218      8.16519        -0.003700     -0.001108     -0.000274
     -1.92139     -0.23062      8.19198        -0.004187      0.001985     -0.000200
     -1.90877     -0.28088     11.34535        -0.002723      0.003176     -0.000977
     -0.70380      5.03880      6.39357        -0.003851     -0.000457     -0.001317
     -0.59522      1.93041      6.48800        -0.003620     -0.000759     -0.000476
     -0.55976      1.96610      3.31399        -0.002591      0.000136     -0.000395
      0.69205     -1.93018      8.20380        -0.006451     -0.000136     -0.000445
      0.72206     -1.92548     11.41120        -0.005388      0.000005     -0.000330
      0.82884     -5.00963      8.30824        -0.004759     -0.000704     -0.002024
      2.02369      0.23635      3.39446        -0.002692     -0.003595     -0.001705
      4.88561      1.87791      6.46651        -0.005015     -0.000462      0.000595
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89395414 eV

  ML energy  without entropy=     -320.89395414  ML energy(sigma->0) =     -320.89395414

      MLFF:  cpu time      0.0166: real time      0.0169
     LOOP+:  cpu time      0.0166: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.54401078 E(eV): -.32089395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1938  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31853   -14.17664   -13.87592     0.71694    -0.62126    -0.77433
  in kB     -28.51291   -28.23035   -27.63152     1.42765    -1.23714    -1.54195
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.513     -28.230     -27.631       1.428      -1.237      -1.542
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07919      0.23197      6.51064        -0.002343     -0.002811      0.001454
      0.74283     -3.89388      4.83839         0.024274      0.001748      0.000436
      1.93157     -3.18543      4.86127         0.024572      0.000749      0.009094
      1.72799     -2.03303      4.86588         0.005085      0.000196      0.001007
     -1.48972      3.44041      8.82739         0.008017      0.000053      0.003496
      2.47430     -3.44533      5.78363         0.004097      0.001012      0.003689
     -1.11163      5.15215      4.83205        -0.003738     -0.002510     -0.000450
     -4.24523     -3.35697      7.81837         0.000078     -0.000146     -0.000560
     -3.39225     -0.84241      7.88880        -0.002760      0.000956      0.002241
     -1.80079      0.17713      9.77825         0.001124      0.001530     -0.000426
     -1.80059      1.37594      2.46416        -0.001589      0.001233     -0.000711
     -1.77667      1.14441      7.32923        -0.003289      0.001284     -0.000210
     -0.91542      1.82038      4.89459        -0.002245      0.000946     -0.000248
     -0.78521      3.50656      6.93967         0.003261     -0.000151      0.000231
     -0.78124     -1.31788      7.79962        -0.002777      0.001147     -0.001209
     -0.56543     -1.02521     11.86488        -0.003005     -0.000197      0.000774
     -0.25909     -4.44169      4.75601         0.029775      0.008082     -0.007361
      0.65369     -3.50174      7.71291        -0.003799     -0.000082      0.000527
      0.80413      5.59780      6.64316        -0.003793      0.004564     -0.001878
      0.76978      1.13570      2.91138        -0.002249     -0.001955      0.001375
      0.88747     -1.82309      9.80942        -0.004119      0.001039     -0.000234
      0.85645      1.41539      6.88567        -0.003346     -0.003805      0.000046
      1.44521     -4.95884      9.80343        -0.004870     -0.001818     -0.000284
      1.89548     -1.21085      7.45688        -0.002116     -0.002004      0.000125
      1.78560     -0.39591      4.86270         0.003091     -0.001292      0.000131
     -2.12494      1.09586     12.19412         0.000209      0.002304     -0.000629
      2.04519     -1.32183     12.15280        -0.002055     -0.001284     -0.000757
     -1.78531      5.88059      7.25196        -0.003997     -0.003288      0.000096
      3.35611      1.16100      3.36584        -0.001273     -0.002789     -0.004580
      3.65710      0.89263      6.62028        -0.002086     -0.000725      0.003254
      4.48580      3.40575      6.93937        -0.003285     -0.000086     -0.000940
     -4.65604     -1.82219      8.16519        -0.003688     -0.001098     -0.000272
     -1.92144     -0.23060      8.19198        -0.004169      0.001975     -0.000195
     -1.90879     -0.28084     11.34534        -0.002711      0.003159     -0.000966
     -0.70384      5.03880      6.39356        -0.003844     -0.000449     -0.001314
     -0.59526      1.93040      6.48799        -0.003613     -0.000751     -0.000477
     -0.55979      1.96610      3.31399        -0.002588      0.000138     -0.000388
      0.69198     -1.93019      8.20380        -0.006434     -0.000138     -0.000445
      0.72201     -1.92548     11.41120        -0.005373      0.000002     -0.000324
      0.82879     -5.00964      8.30822        -0.004744     -0.000699     -0.002022
      2.02366      0.23631      3.39444        -0.002684     -0.003582     -0.001692
      4.88555      1.87790      6.46651        -0.004998     -0.000460      0.000594
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89402724 eV

  ML energy  without entropy=     -320.89402724  ML energy(sigma->0) =     -320.89402724

      MLFF:  cpu time      0.0143: real time      0.0390
     LOOP+:  cpu time      0.0143: real time      0.0390

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.54562894 E(eV): -.32089403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1939  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31870   -14.17631   -13.87617     0.71707    -0.62073    -0.77468
  in kB     -28.51323   -28.22970   -27.63202     1.42791    -1.23608    -1.54264
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.513     -28.230     -27.632       1.428      -1.236      -1.543
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07917      0.23193      6.51066        -0.002335     -0.002800      0.001451
      0.74343     -3.89384      4.83841         0.024202      0.001734      0.000417
      1.93218     -3.18541      4.86150         0.024494      0.000746      0.009059
      1.72849     -2.03301      4.86598         0.005067      0.000194      0.001002
     -1.48893      3.44041      8.82773         0.007994      0.000053      0.003485
      2.47471     -3.44522      5.78400         0.004082      0.001010      0.003677
     -1.11170      5.15210      4.83204        -0.003727     -0.002491     -0.000447
     -4.24523     -3.35697      7.81836         0.000077     -0.000145     -0.000550
     -3.39230     -0.84239      7.88884        -0.002750      0.000955      0.002235
     -1.80077      0.17716      9.77824         0.001128      0.001515     -0.000420
     -1.80062      1.37596      2.46414        -0.001579      0.001229     -0.000715
     -1.77673      1.14443      7.32923        -0.003274      0.001284     -0.000200
     -0.91546      1.82039      4.89458        -0.002253      0.000941     -0.000246
     -0.78515      3.50656      6.93968         0.003244     -0.000148      0.000226
     -0.78129     -1.31786      7.79960        -0.002768      0.001142     -0.001213
     -0.56548     -1.02522     11.86489        -0.002996     -0.000200      0.000781
     -0.25853     -4.44154      4.75588         0.029695      0.008037     -0.007369
      0.65362     -3.50175      7.71292        -0.003783     -0.000081      0.000518
      0.80406      5.59788      6.64312        -0.003783      0.004549     -0.001869
      0.76974      1.13566      2.91140        -0.002242     -0.001946      0.001382
      0.88739     -1.82307      9.80941        -0.004120      0.001028     -0.000232
      0.85639      1.41531      6.88567        -0.003333     -0.003785      0.000034
      1.44512     -4.95887      9.80342        -0.004859     -0.001806     -0.000284
      1.89544     -1.21088      7.45688        -0.002109     -0.001990      0.000134
      1.78566     -0.39593      4.86270         0.003086     -0.001293      0.000133
     -2.12494      1.09591     12.19410         0.000208      0.002294     -0.000625
      2.04515     -1.32185     12.15279        -0.002045     -0.001279     -0.000761
     -1.78539      5.88053      7.25196        -0.003987     -0.003274      0.000097
      3.35608      1.16095      3.36575        -0.001269     -0.002778     -0.004565
      3.65706      0.89261      6.62034        -0.002079     -0.000722      0.003246
      4.48574      3.40575      6.93935        -0.003272     -0.000087     -0.000929
     -4.65608     -1.82220      8.16518        -0.003675     -0.001088     -0.000271
     -1.92148     -0.23058      8.19197        -0.004151      0.001964     -0.000190
     -1.90882     -0.28081     11.34533        -0.002700      0.003142     -0.000956
     -0.70388      5.03879      6.39354        -0.003837     -0.000440     -0.001311
     -0.59530      1.93039      6.48799        -0.003607     -0.000744     -0.000476
     -0.55981      1.96610      3.31398        -0.002585      0.000139     -0.000380
      0.69191     -1.93019      8.20380        -0.006416     -0.000139     -0.000446
      0.72195     -1.92547     11.41120        -0.005357     -0.000002     -0.000319
      0.82874     -5.00965      8.30820        -0.004730     -0.000694     -0.002020
      2.02363      0.23627      3.39442        -0.002675     -0.003569     -0.001678
      4.88550      1.87790      6.46652        -0.004982     -0.000457      0.000593
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89410010 eV

  ML energy  without entropy=     -320.89410010  ML energy(sigma->0) =     -320.89410010

      MLFF:  cpu time      0.0145: real time      0.0232
     LOOP+:  cpu time      0.0145: real time      0.0232

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.54724674 E(eV): -.32089410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1940  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31886   -14.17599   -13.87642     0.71719    -0.62020    -0.77503
  in kB     -28.51355   -28.22906   -27.63252     1.42817    -1.23502    -1.54333
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.513     -28.229     -27.632       1.428      -1.235      -1.543
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07914      0.23190      6.51067        -0.002326     -0.002788      0.001448
      0.74403     -3.89379      4.83842         0.024130      0.001721      0.000398
      1.93279     -3.18539      4.86172         0.024416      0.000743      0.009024
      1.72900     -2.03299      4.86609         0.005050      0.000193      0.000997
     -1.48813      3.44042      8.82808         0.007971      0.000053      0.003475
      2.47512     -3.44512      5.78437         0.004066      0.001007      0.003664
     -1.11177      5.15205      4.83204        -0.003715     -0.002471     -0.000444
     -4.24523     -3.35698      7.81834         0.000076     -0.000143     -0.000540
     -3.39235     -0.84238      7.88888        -0.002740      0.000954      0.002229
     -1.80075      0.17719      9.77824         0.001132      0.001500     -0.000415
     -1.80065      1.37598      2.46413        -0.001570      0.001225     -0.000718
     -1.77680      1.14446      7.32922        -0.003258      0.001285     -0.000191
     -0.91550      1.82041      4.89458        -0.002261      0.000936     -0.000243
     -0.78508      3.50655      6.93968         0.003228     -0.000145      0.000222
     -0.78134     -1.31784      7.79958        -0.002758      0.001137     -0.001216
     -0.56554     -1.02522     11.86491        -0.002986     -0.000203      0.000788
     -0.25798     -4.44138      4.75575         0.029615      0.007993     -0.007376
      0.65355     -3.50175      7.71293        -0.003767     -0.000080      0.000509
      0.80399      5.59797      6.64308        -0.003773      0.004534     -0.001859
      0.76969      1.13563      2.91143        -0.002235     -0.001936      0.001389
      0.88732     -1.82305      9.80941        -0.004120      0.001017     -0.000230
      0.85633      1.41524      6.88567        -0.003321     -0.003764      0.000022
      1.44503     -4.95890      9.80342        -0.004848     -0.001794     -0.000284
      1.89540     -1.21092      7.45688        -0.002102     -0.001976      0.000144
      1.78572     -0.39596      4.86271         0.003080     -0.001293      0.000136
     -2.12494      1.09595     12.19409         0.000208      0.002284     -0.000621
      2.04511     -1.32188     12.15277        -0.002036     -0.001275     -0.000765
     -1.78546      5.88047      7.25196        -0.003976     -0.003261      0.000097
      3.35606      1.16090      3.36567        -0.001266     -0.002767     -0.004551
      3.65702      0.89260      6.62040        -0.002071     -0.000719      0.003238
      4.48568      3.40575      6.93933        -0.003258     -0.000088     -0.000918
     -4.65612     -1.82222      8.16518        -0.003662     -0.001079     -0.000271
     -1.92153     -0.23056      8.19197        -0.004134      0.001951     -0.000185
     -1.90885     -0.28077     11.34532        -0.002689      0.003124     -0.000945
     -0.70392      5.03879      6.39353        -0.003830     -0.000432     -0.001308
     -0.59534      1.93038      6.48798        -0.003601     -0.000737     -0.000475
     -0.55984      1.96610      3.31398        -0.002583      0.000141     -0.000373
      0.69184     -1.93019      8.20379        -0.006399     -0.000141     -0.000447
      0.72189     -1.92547     11.41119        -0.005341     -0.000006     -0.000313
      0.82869     -5.00965      8.30818        -0.004715     -0.000688     -0.002017
      2.02360      0.23624      3.39440        -0.002666     -0.003556     -0.001664
      4.88545      1.87789      6.46653        -0.004965     -0.000454      0.000591
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89417274 eV

  ML energy  without entropy=     -320.89417274  ML energy(sigma->0) =     -320.89417274

      MLFF:  cpu time      0.0129: real time      0.0131
     LOOP+:  cpu time      0.0129: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.54886417 E(eV): -.32089417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1941  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31902   -14.17567   -13.87668     0.71732    -0.61967    -0.77537
  in kB     -28.51388   -28.22841   -27.63303     1.42841    -1.23397    -1.54402
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.12 kB
  Total+kin.   -28.514     -28.228     -27.633       1.428      -1.234      -1.544
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07912      0.23187      6.51069        -0.002318     -0.002777      0.001445
      0.74463     -3.89375      4.83843         0.024059      0.001708      0.000379
      1.93340     -3.18537      4.86195         0.024338      0.000739      0.008989
      1.72951     -2.03297      4.86619         0.005033      0.000192      0.000992
     -1.48734      3.44042      8.82843         0.007949      0.000053      0.003465
      2.47553     -3.44502      5.78473         0.004051      0.001004      0.003652
     -1.11184      5.15200      4.83203        -0.003704     -0.002452     -0.000440
     -4.24523     -3.35698      7.81833         0.000075     -0.000141     -0.000530
     -3.39241     -0.84236      7.88893        -0.002731      0.000954      0.002223
     -1.80073      0.17722      9.77823         0.001136      0.001484     -0.000409
     -1.80068      1.37601      2.46412        -0.001561      0.001220     -0.000721
     -1.77686      1.14448      7.32922        -0.003242      0.001287     -0.000183
     -0.91554      1.82043      4.89457        -0.002269      0.000931     -0.000241
     -0.78502      3.50655      6.93969         0.003212     -0.000142      0.000217
     -0.78139     -1.31782      7.79956        -0.002749      0.001132     -0.001220
     -0.56560     -1.02522     11.86492        -0.002976     -0.000206      0.000795
     -0.25742     -4.44123      4.75561         0.029535      0.007948     -0.007384
      0.65348     -3.50175      7.71294        -0.003751     -0.000080      0.000500
      0.80392      5.59805      6.64305        -0.003763      0.004518     -0.001850
      0.76965      1.13559      2.91145        -0.002228     -0.001927      0.001396
      0.88724     -1.82303      9.80940        -0.004120      0.001006     -0.000229
      0.85626      1.41517      6.88567        -0.003309     -0.003744      0.000010
      1.44494     -4.95894      9.80341        -0.004836     -0.001782     -0.000284
      1.89536     -1.21096      7.45688        -0.002095     -0.001962      0.000153
      1.78577     -0.39598      4.86271         0.003074     -0.001294      0.000138
     -2.12493      1.09599     12.19408         0.000208      0.002275     -0.000618
      2.04508     -1.32190     12.15276        -0.002026     -0.001271     -0.000768
     -1.78554      5.88040      7.25196        -0.003965     -0.003248      0.000098
      3.35604      1.16085      3.36558        -0.001262     -0.002757     -0.004536
      3.65698      0.89259      6.62046        -0.002063     -0.000717      0.003230
      4.48562      3.40575      6.93932        -0.003245     -0.000089     -0.000907
     -4.65616     -1.82223      8.16518        -0.003650     -0.001069     -0.000270
     -1.92157     -0.23053      8.19197        -0.004117      0.001939     -0.000179
     -1.90888     -0.28074     11.34531        -0.002677      0.003107     -0.000935
     -0.70396      5.03878      6.39351        -0.003823     -0.000423     -0.001306
     -0.59537      1.93037      6.48798        -0.003596     -0.000730     -0.000474
     -0.55987      1.96610      3.31397        -0.002580      0.000143     -0.000365
      0.69178     -1.93019      8.20379        -0.006381     -0.000142     -0.000448
      0.72183     -1.92547     11.41119        -0.005326     -0.000010     -0.000307
      0.82864     -5.00966      8.30815        -0.004701     -0.000683     -0.002015
      2.02357      0.23620      3.39438        -0.002657     -0.003544     -0.001651
      4.88539      1.87789      6.46653        -0.004949     -0.000452      0.000590
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89424513 eV

  ML energy  without entropy=     -320.89424513  ML energy(sigma->0) =     -320.89424513

      MLFF:  cpu time      0.0110: real time      0.0186
     LOOP+:  cpu time      0.0110: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.55048124 E(eV): -.32089425E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1942  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31919   -14.17535   -13.87694     0.71744    -0.61914    -0.77572
  in kB     -28.51421   -28.22777   -27.63355     1.42866    -1.23291    -1.54471
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.514     -28.228     -27.634       1.429      -1.233      -1.545
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07909      0.23184      6.51070        -0.002310     -0.002766      0.001443
      0.74523     -3.89370      4.83845         0.023987      0.001694      0.000361
      1.93401     -3.18535      4.86218         0.024260      0.000736      0.008954
      1.73001     -2.03295      4.86629         0.005016      0.000190      0.000987
     -1.48654      3.44043      8.82877         0.007926      0.000054      0.003454
      2.47593     -3.44492      5.78510         0.004035      0.001002      0.003640
     -1.11191      5.15196      4.83202        -0.003692     -0.002433     -0.000437
     -4.24523     -3.35698      7.81832         0.000075     -0.000139     -0.000521
     -3.39246     -0.84234      7.88897        -0.002721      0.000953      0.002216
     -1.80071      0.17725      9.77822         0.001140      0.001469     -0.000404
     -1.80071      1.37603      2.46411        -0.001551      0.001216     -0.000725
     -1.77692      1.14450      7.32921        -0.003225      0.001289     -0.000175
     -0.91558      1.82045      4.89457        -0.002276      0.000926     -0.000239
     -0.78496      3.50655      6.93969         0.003195     -0.000138      0.000213
     -0.78144     -1.31780      7.79953        -0.002740      0.001127     -0.001223
     -0.56565     -1.02523     11.86493        -0.002967     -0.000209      0.000802
     -0.25687     -4.44108      4.75548         0.029455      0.007905     -0.007391
      0.65341     -3.50175      7.71295        -0.003735     -0.000079      0.000491
      0.80385      5.59814      6.64301        -0.003753      0.004503     -0.001841
      0.76961      1.13555      2.91148        -0.002222     -0.001918      0.001402
      0.88717     -1.82301      9.80940        -0.004120      0.000994     -0.000227
      0.85620      1.41510      6.88567        -0.003297     -0.003724     -0.000002
      1.44485     -4.95897      9.80341        -0.004825     -0.001771     -0.000284
      1.89533     -1.21100      7.45688        -0.002088     -0.001949      0.000162
      1.78583     -0.39600      4.86271         0.003068     -0.001295      0.000141
     -2.12493      1.09604     12.19407         0.000207      0.002265     -0.000614
      2.04504     -1.32192     12.15274        -0.002017     -0.001266     -0.000772
     -1.78561      5.88034      7.25196        -0.003955     -0.003234      0.000099
      3.35601      1.16080      3.36550        -0.001259     -0.002746     -0.004522
      3.65694      0.89257      6.62052        -0.002055     -0.000714      0.003222
      4.48556      3.40574      6.93930        -0.003231     -0.000090     -0.000896
     -4.65619     -1.82224      8.16517        -0.003637     -0.001059     -0.000270
     -1.92162     -0.23051      8.19197        -0.004099      0.001927     -0.000174
     -1.90891     -0.28071     11.34530        -0.002666      0.003090     -0.000924
     -0.70400      5.03878      6.39350        -0.003815     -0.000415     -0.001303
     -0.59541      1.93036      6.48797        -0.003592     -0.000724     -0.000473
     -0.55989      1.96610      3.31397        -0.002577      0.000144     -0.000358
      0.69171     -1.93019      8.20378        -0.006364     -0.000143     -0.000448
      0.72178     -1.92547     11.41118        -0.005310     -0.000014     -0.000302
      0.82859     -5.00967      8.30813        -0.004687     -0.000678     -0.002013
      2.02354      0.23616      3.39436        -0.002648     -0.003531     -0.001637
      4.88534      1.87788      6.46654        -0.004932     -0.000449      0.000588
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89431730 eV

  ML energy  without entropy=     -320.89431730  ML energy(sigma->0) =     -320.89431730

      MLFF:  cpu time      0.0108: real time      0.0127
     LOOP+:  cpu time      0.0108: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.55209795 E(eV): -.32089432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1943  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31935   -14.17503   -13.87721     0.71756    -0.61861    -0.77606
  in kB     -28.51454   -28.22714   -27.63408     1.42890    -1.23185    -1.54540
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.514     -28.227     -27.634       1.429      -1.232      -1.545
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07906      0.23181      6.51072        -0.002302     -0.002755      0.001440
      0.74584     -3.89366      4.83846         0.023916      0.001681      0.000342
      1.93462     -3.18533      4.86240         0.024183      0.000732      0.008920
      1.73052     -2.03293      4.86639         0.004999      0.000189      0.000983
     -1.48574      3.44043      8.82912         0.007903      0.000054      0.003444
      2.47634     -3.44482      5.78547         0.004020      0.000999      0.003628
     -1.11198      5.15191      4.83201        -0.003681     -0.002413     -0.000434
     -4.24522     -3.35698      7.81831         0.000074     -0.000137     -0.000511
     -3.39251     -0.84232      7.88901        -0.002711      0.000952      0.002210
     -1.80069      0.17728      9.77821         0.001144      0.001454     -0.000400
     -1.80074      1.37605      2.46409        -0.001542      0.001211     -0.000728
     -1.77698      1.14453      7.32921        -0.003209      0.001291     -0.000167
     -0.91562      1.82047      4.89456        -0.002284      0.000921     -0.000237
     -0.78490      3.50654      6.93970         0.003179     -0.000135      0.000208
     -0.78150     -1.31778      7.79951        -0.002731      0.001122     -0.001227
     -0.56571     -1.02523     11.86495        -0.002957     -0.000212      0.000808
     -0.25632     -4.44093      4.75534         0.029375      0.007862     -0.007398
      0.65334     -3.50175      7.71296        -0.003719     -0.000078      0.000481
      0.80378      5.59822      6.64298        -0.003742      0.004488     -0.001832
      0.76957      1.13552      2.91150        -0.002214     -0.001910      0.001409
      0.88709     -1.82299      9.80939        -0.004120      0.000983     -0.000225
      0.85614      1.41503      6.88567        -0.003284     -0.003705     -0.000014
      1.44476     -4.95901      9.80340        -0.004813     -0.001759     -0.000284
      1.89529     -1.21104      7.45689        -0.002081     -0.001935      0.000172
      1.78589     -0.39603      4.86271         0.003063     -0.001295      0.000143
     -2.12493      1.09608     12.19406         0.000207      0.002255     -0.000611
      2.04500     -1.32195     12.15273        -0.002007     -0.001262     -0.000775
     -1.78569      5.88028      7.25196        -0.003945     -0.003221      0.000099
      3.35599      1.16074      3.36541        -0.001255     -0.002735     -0.004507
      3.65690      0.89256      6.62058        -0.002048     -0.000712      0.003214
      4.48550      3.40574      6.93928        -0.003218     -0.000091     -0.000885
     -4.65623     -1.82225      8.16517        -0.003624     -0.001050     -0.000270
     -1.92166     -0.23049      8.19197        -0.004082      0.001915     -0.000169
     -1.90894     -0.28067     11.34529        -0.002656      0.003072     -0.000913
     -0.70404      5.03877      6.39349        -0.003808     -0.000408     -0.001300
     -0.59545      1.93036      6.48797        -0.003587     -0.000717     -0.000471
     -0.55992      1.96611      3.31397        -0.002574      0.000146     -0.000350
      0.69164     -1.93019      8.20378        -0.006346     -0.000145     -0.000449
      0.72172     -1.92547     11.41118        -0.005295     -0.000018     -0.000296
      0.82854     -5.00968      8.30811        -0.004672     -0.000673     -0.002011
      2.02352      0.23612      3.39434        -0.002638     -0.003518     -0.001624
      4.88529      1.87788      6.46654        -0.004916     -0.000447      0.000587
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89438923 eV

  ML energy  without entropy=     -320.89438923  ML energy(sigma->0) =     -320.89438923

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.55371430 E(eV): -.32089439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1944  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31952   -14.17472   -13.87748     0.71768    -0.61808    -0.77641
  in kB     -28.51487   -28.22652   -27.63462     1.42914    -1.23080    -1.54608
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.514     -28.226     -27.635       1.429      -1.231      -1.546
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07904      0.23178      6.51074        -0.002294     -0.002743      0.001437
      0.74644     -3.89362      4.83847         0.023844      0.001669      0.000323
      1.93523     -3.18532      4.86263         0.024105      0.000729      0.008886
      1.73102     -2.03291      4.86649         0.004983      0.000188      0.000978
     -1.48495      3.44044      8.82947         0.007880      0.000055      0.003433
      2.47675     -3.44472      5.78583         0.004005      0.000996      0.003616
     -1.11205      5.15186      4.83200        -0.003670     -0.002394     -0.000432
     -4.24522     -3.35699      7.81830         0.000073     -0.000134     -0.000501
     -3.39256     -0.84231      7.88905        -0.002701      0.000951      0.002203
     -1.80067      0.17730      9.77820         0.001148      0.001439     -0.000395
     -1.80077      1.37608      2.46408        -0.001533      0.001207     -0.000732
     -1.77704      1.14455      7.32920        -0.003193      0.001291     -0.000158
     -0.91567      1.82048      4.89456        -0.002292      0.000916     -0.000235
     -0.78484      3.50654      6.93970         0.003162     -0.000131      0.000203
     -0.78155     -1.31776      7.79949        -0.002723      0.001117     -0.001231
     -0.56576     -1.02523     11.86496        -0.002947     -0.000215      0.000815
     -0.25576     -4.44078      4.75520         0.029295      0.007819     -0.007405
      0.65327     -3.50175      7.71297        -0.003703     -0.000077      0.000472
      0.80371      5.59831      6.64294        -0.003731      0.004473     -0.001823
      0.76953      1.13548      2.91153        -0.002207     -0.001901      0.001416
      0.88701     -1.82297      9.80939        -0.004120      0.000973     -0.000224
      0.85608      1.41496      6.88568        -0.003272     -0.003685     -0.000027
      1.44467     -4.95904      9.80340        -0.004802     -0.001747     -0.000284
      1.89525     -1.21107      7.45689        -0.002074     -0.001922      0.000181
      1.78595     -0.39605      4.86272         0.003057     -0.001296      0.000146
     -2.12492      1.09612     12.19405         0.000206      0.002245     -0.000607
      2.04496     -1.32197     12.15272        -0.001997     -0.001257     -0.000778
     -1.78576      5.88022      7.25197        -0.003934     -0.003207      0.000100
      3.35596      1.16069      3.36533        -0.001252     -0.002724     -0.004493
      3.65686      0.89255      6.62064        -0.002040     -0.000709      0.003205
      4.48544      3.40574      6.93926        -0.003204     -0.000092     -0.000874
     -4.65627     -1.82226      8.16517        -0.003612     -0.001040     -0.000269
     -1.92171     -0.23047      8.19196        -0.004065      0.001904     -0.000164
     -1.90897     -0.28064     11.34528        -0.002645      0.003055     -0.000902
     -0.70408      5.03877      6.39347        -0.003801     -0.000400     -0.001296
     -0.59549      1.93035      6.48796        -0.003582     -0.000711     -0.000470
     -0.55995      1.96611      3.31396        -0.002572      0.000147     -0.000342
      0.69157     -1.93019      8.20377        -0.006328     -0.000146     -0.000449
      0.72166     -1.92547     11.41118        -0.005280     -0.000022     -0.000291
      0.82849     -5.00968      8.30809        -0.004658     -0.000668     -0.002009
      2.02349      0.23608      3.39433        -0.002629     -0.003506     -0.001611
      4.88523      1.87787      6.46655        -0.004899     -0.000444      0.000585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89446093 eV

  ML energy  without entropy=     -320.89446093  ML energy(sigma->0) =     -320.89446093

      MLFF:  cpu time      0.0100: real time      0.0162
     LOOP+:  cpu time      0.0100: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.55533028 E(eV): -.32089446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1945  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31968   -14.17441   -13.87775     0.71780    -0.61755    -0.77675
  in kB     -28.51520   -28.22591   -27.63516     1.42938    -1.22974    -1.54676
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.515     -28.226     -27.635       1.429      -1.230      -1.547
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07901      0.23175      6.51075        -0.002286     -0.002732      0.001434
      0.74704     -3.89357      4.83848         0.023773      0.001656      0.000305
      1.93584     -3.18530      4.86285         0.024028      0.000726      0.008851
      1.73153     -2.03289      4.86659         0.004966      0.000186      0.000973
     -1.48415      3.44044      8.82982         0.007857      0.000057      0.003422
      2.47716     -3.44462      5.78620         0.003989      0.000994      0.003604
     -1.11212      5.15181      4.83200        -0.003659     -0.002375     -0.000431
     -4.24522     -3.35699      7.81829         0.000072     -0.000132     -0.000491
     -3.39261     -0.84229      7.88909        -0.002691      0.000951      0.002197
     -1.80065      0.17733      9.77819         0.001152      0.001424     -0.000391
     -1.80080      1.37610      2.46407        -0.001524      0.001202     -0.000736
     -1.77710      1.14458      7.32920        -0.003177      0.001290     -0.000149
     -0.91571      1.82050      4.89455        -0.002299      0.000910     -0.000233
     -0.78478      3.50654      6.93971         0.003146     -0.000128      0.000199
     -0.78160     -1.31773      7.79947        -0.002714      0.001112     -0.001234
     -0.56582     -1.02524     11.86498        -0.002938     -0.000218      0.000821
     -0.25521     -4.44063      4.75507         0.029214      0.007777     -0.007412
      0.65319     -3.50175      7.71298        -0.003688     -0.000076      0.000464
      0.80364      5.59839      6.64291        -0.003720      0.004458     -0.001814
      0.76948      1.13544      2.91155        -0.002200     -0.001894      0.001423
      0.88694     -1.82295      9.80939        -0.004119      0.000962     -0.000222
      0.85601      1.41489      6.88568        -0.003259     -0.003665     -0.000039
      1.44458     -4.95907      9.80339        -0.004790     -0.001736     -0.000284
      1.89521     -1.21111      7.45689        -0.002068     -0.001908      0.000191
      1.78600     -0.39608      4.86272         0.003051     -0.001296      0.000148
     -2.12492      1.09617     12.19403         0.000206      0.002235     -0.000604
      2.04492     -1.32199     12.15270        -0.001987     -0.001253     -0.000782
     -1.78583      5.88016      7.25197        -0.003924     -0.003193      0.000101
      3.35594      1.16064      3.36524        -0.001248     -0.002714     -0.004478
      3.65682      0.89253      6.62070        -0.002032     -0.000707      0.003197
      4.48537      3.40574      6.93924        -0.003191     -0.000092     -0.000863
     -4.65631     -1.82227      8.16516        -0.003600     -0.001031     -0.000268
     -1.92175     -0.23045      8.19196        -0.004047      0.001893     -0.000159
     -1.90900     -0.28061     11.34527        -0.002635      0.003037     -0.000891
     -0.70412      5.03876      6.39346        -0.003793     -0.000393     -0.001291
     -0.59553      1.93034      6.48796        -0.003576     -0.000704     -0.000469
     -0.55998      1.96611      3.31396        -0.002569      0.000148     -0.000334
      0.69150     -1.93020      8.20377        -0.006310     -0.000148     -0.000450
      0.72161     -1.92547     11.41117        -0.005265     -0.000026     -0.000285
      0.82843     -5.00969      8.30807        -0.004643     -0.000663     -0.002006
      2.02346      0.23605      3.39431        -0.002620     -0.003493     -0.001597
      4.88518      1.87787      6.46656        -0.004883     -0.000442      0.000583
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89453240 eV

  ML energy  without entropy=     -320.89453240  ML energy(sigma->0) =     -320.89453240

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.55694591 E(eV): -.32089453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1946  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31985   -14.17410   -13.87803     0.71792    -0.61702    -0.77709
  in kB     -28.51553   -28.22530   -27.63572     1.42961    -1.22868    -1.54745
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.515     -28.225     -27.636       1.430      -1.229      -1.547
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07899      0.23172      6.51077        -0.002278     -0.002720      0.001431
      0.74764     -3.89353      4.83849         0.023701      0.001644      0.000287
      1.93645     -3.18528      4.86308         0.023950      0.000722      0.008817
      1.73203     -2.03287      4.86669         0.004949      0.000185      0.000968
     -1.48336      3.44045      8.83016         0.007834      0.000059      0.003411
      2.47756     -3.44452      5.78657         0.003974      0.000991      0.003592
     -1.11219      5.15177      4.83199        -0.003648     -0.002356     -0.000431
     -4.24522     -3.35699      7.81828         0.000071     -0.000129     -0.000482
     -3.39266     -0.84227      7.88913        -0.002681      0.000950      0.002190
     -1.80063      0.17736      9.77819         0.001156      0.001409     -0.000387
     -1.80083      1.37612      2.46405        -0.001515      0.001198     -0.000739
     -1.77716      1.14460      7.32920        -0.003162      0.001289     -0.000138
     -0.91575      1.82052      4.89455        -0.002306      0.000905     -0.000232
     -0.78472      3.50653      6.93971         0.003130     -0.000124      0.000194
     -0.78165     -1.31771      7.79944        -0.002706      0.001107     -0.001238
     -0.56588     -1.02524     11.86499        -0.002928     -0.000221      0.000828
     -0.25466     -4.44048      4.75493         0.029134      0.007735     -0.007419
      0.65312     -3.50176      7.71299        -0.003672     -0.000076      0.000455
      0.80357      5.59848      6.64287        -0.003709      0.004443     -0.001805
      0.76944      1.13541      2.91158        -0.002193     -0.001887      0.001430
      0.88686     -1.82293      9.80938        -0.004119      0.000951     -0.000220
      0.85595      1.41482      6.88568        -0.003247     -0.003646     -0.000051
      1.44449     -4.95911      9.80339        -0.004778     -0.001724     -0.000284
      1.89517     -1.21115      7.45689        -0.002061     -0.001895      0.000200
      1.78606     -0.39610      4.86272         0.003046     -0.001297      0.000150
     -2.12491      1.09621     12.19402         0.000206      0.002226     -0.000600
      2.04488     -1.32202     12.15269        -0.001978     -0.001249     -0.000785
     -1.78591      5.88010      7.25197        -0.003913     -0.003179      0.000102
      3.35592      1.16059      3.36516        -0.001244     -0.002703     -0.004464
      3.65679      0.89252      6.62076        -0.002024     -0.000704      0.003189
      4.48531      3.40574      6.93923        -0.003177     -0.000093     -0.000852
     -4.65635     -1.82229      8.16516        -0.003588     -0.001022     -0.000266
     -1.92179     -0.23043      8.19196        -0.004029      0.001883     -0.000155
     -1.90903     -0.28057     11.34526        -0.002624      0.003019     -0.000880
     -0.70416      5.03876      6.39344        -0.003785     -0.000386     -0.001287
     -0.59557      1.93033      6.48795        -0.003570     -0.000696     -0.000469
     -0.56000      1.96611      3.31395        -0.002566      0.000149     -0.000325
      0.69144     -1.93020      8.20376        -0.006291     -0.000150     -0.000450
      0.72155     -1.92547     11.41117        -0.005250     -0.000030     -0.000280
      0.82838     -5.00970      8.30805        -0.004629     -0.000658     -0.002004
      2.02343      0.23601      3.39429        -0.002610     -0.003481     -0.001584
      4.88513      1.87786      6.46656        -0.004866     -0.000439      0.000582
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89460364 eV

  ML energy  without entropy=     -320.89460364  ML energy(sigma->0) =     -320.89460364

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.55856117 E(eV): -.32089460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1947  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32002   -14.17380   -13.87831     0.71804    -0.61648    -0.77744
  in kB     -28.51586   -28.22470   -27.63628     1.42984    -1.22762    -1.54813
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.515     -28.225     -27.636       1.430      -1.228      -1.548
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07896      0.23169      6.51078        -0.002270     -0.002709      0.001428
      0.74824     -3.89349      4.83850         0.023629      0.001631      0.000268
      1.93706     -3.18526      4.86330         0.023873      0.000719      0.008783
      1.73253     -2.03285      4.86679         0.004932      0.000184      0.000963
     -1.48256      3.44045      8.83051         0.007811      0.000061      0.003400
      2.47797     -3.44442      5.78693         0.003958      0.000988      0.003580
     -1.11226      5.15172      4.83198        -0.003637     -0.002337     -0.000431
     -4.24522     -3.35700      7.81827         0.000070     -0.000127     -0.000472
     -3.39271     -0.84225      7.88918        -0.002671      0.000949      0.002183
     -1.80061      0.17739      9.77818         0.001160      0.001394     -0.000383
     -1.80086      1.37614      2.46404        -0.001506      0.001194     -0.000743
     -1.77723      1.14462      7.32919        -0.003148      0.001286     -0.000127
     -0.91579      1.82054      4.89455        -0.002314      0.000900     -0.000230
     -0.78466      3.50653      6.93971         0.003113     -0.000120      0.000189
     -0.78170     -1.31769      7.79942        -0.002697      0.001102     -0.001241
     -0.56593     -1.02524     11.86500        -0.002919     -0.000223      0.000834
     -0.25410     -4.44033      4.75479         0.029053      0.007694     -0.007425
      0.65305     -3.50176      7.71300        -0.003656     -0.000075      0.000446
      0.80350      5.59856      6.64284        -0.003699      0.004428     -0.001796
      0.76940      1.13537      2.91160        -0.002186     -0.001879      0.001437
      0.88678     -1.82291      9.80938        -0.004119      0.000940     -0.000218
      0.85589      1.41475      6.88568        -0.003235     -0.003626     -0.000062
      1.44440     -4.95914      9.80338        -0.004767     -0.001713     -0.000284
      1.89513     -1.21119      7.45690        -0.002054     -0.001881      0.000210
      1.78612     -0.39612      4.86272         0.003040     -0.001298      0.000153
     -2.12491      1.09625     12.19401         0.000205      0.002216     -0.000597
      2.04485     -1.32204     12.15267        -0.001968     -0.001244     -0.000788
     -1.78598      5.88004      7.25197        -0.003903     -0.003166      0.000103
      3.35589      1.16054      3.36507        -0.001241     -0.002692     -0.004449
      3.65675      0.89251      6.62082        -0.002016     -0.000702      0.003181
      4.48525      3.40574      6.93921        -0.003164     -0.000094     -0.000841
     -4.65639     -1.82230      8.16516        -0.003577     -0.001013     -0.000264
     -1.92184     -0.23041      8.19196        -0.004011      0.001874     -0.000152
     -1.90905     -0.28054     11.34525        -0.002614      0.003001     -0.000868
     -0.70420      5.03875      6.39343        -0.003777     -0.000379     -0.001281
     -0.59560      1.93032      6.48795        -0.003564     -0.000689     -0.000469
     -0.56003      1.96611      3.31395        -0.002563      0.000149     -0.000317
      0.69137     -1.93020      8.20376        -0.006273     -0.000151     -0.000451
      0.72149     -1.92547     11.41117        -0.005235     -0.000034     -0.000274
      0.82833     -5.00970      8.30803        -0.004614     -0.000653     -0.002002
      2.02340      0.23597      3.39427        -0.002601     -0.003469     -0.001571
      4.88507      1.87786      6.46657        -0.004849     -0.000437      0.000580
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89467464 eV

  ML energy  without entropy=     -320.89467464  ML energy(sigma->0) =     -320.89467464

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.56017607 E(eV): -.32089467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1948  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32018   -14.17351   -13.87860     0.71815    -0.61595    -0.77778
  in kB     -28.51619   -28.22411   -27.63685     1.43008    -1.22656    -1.54881
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.516     -28.224     -27.637       1.430      -1.227      -1.549
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07894      0.23165      6.51080        -0.002262     -0.002697      0.001425
      0.74884     -3.89344      4.83851         0.023558      0.001619      0.000250
      1.93767     -3.18524      4.86353         0.023795      0.000717      0.008750
      1.73304     -2.03283      4.86689         0.004915      0.000183      0.000959
     -1.48177      3.44046      8.83086         0.007788      0.000064      0.003389
      2.47837     -3.44432      5.78730         0.003943      0.000986      0.003568
     -1.11233      5.15168      4.83197        -0.003627     -0.002319     -0.000432
     -4.24522     -3.35700      7.81826         0.000069     -0.000125     -0.000463
     -3.39277     -0.84223      7.88922        -0.002661      0.000949      0.002176
     -1.80059      0.17742      9.77817         0.001164      0.001379     -0.000379
     -1.80089      1.37617      2.46403        -0.001496      0.001189     -0.000746
     -1.77729      1.14465      7.32919        -0.003134      0.001283     -0.000116
     -0.91583      1.82055      4.89454        -0.002321      0.000895     -0.000228
     -0.78460      3.50653      6.93972         0.003097     -0.000116      0.000184
     -0.78175     -1.31767      7.79940        -0.002689      0.001097     -0.001245
     -0.56599     -1.02525     11.86502        -0.002909     -0.000226      0.000841
     -0.25355     -4.44018      4.75465         0.028972      0.007653     -0.007432
      0.65298     -3.50176      7.71301        -0.003640     -0.000074      0.000437
      0.80343      5.59865      6.64280        -0.003688      0.004413     -0.001787
      0.76936      1.13533      2.91163        -0.002179     -0.001873      0.001444
      0.88671     -1.82289      9.80937        -0.004119      0.000929     -0.000217
      0.85583      1.41468      6.88568        -0.003222     -0.003607     -0.000074
      1.44431     -4.95918      9.80338        -0.004755     -0.001701     -0.000284
      1.89509     -1.21122      7.45690        -0.002047     -0.001868      0.000219
      1.78618     -0.39615      4.86273         0.003035     -0.001298      0.000155
     -2.12491      1.09629     12.19400         0.000205      0.002206     -0.000594
      2.04481     -1.32207     12.15266        -0.001958     -0.001240     -0.000791
     -1.78606      5.87998      7.25197        -0.003892     -0.003152      0.000104
      3.35587      1.16049      3.36499        -0.001237     -0.002681     -0.004434
      3.65671      0.89249      6.62088        -0.002008     -0.000699      0.003173
      4.48519      3.40573      6.93919        -0.003150     -0.000095     -0.000830
     -4.65643     -1.82231      8.16516        -0.003565     -0.001004     -0.000262
     -1.92188     -0.23039      8.19196        -0.003993      0.001866     -0.000148
     -1.90908     -0.28051     11.34524        -0.002603      0.002984     -0.000857
     -0.70424      5.03875      6.39342        -0.003769     -0.000372     -0.001276
     -0.59564      1.93032      6.48794        -0.003558     -0.000681     -0.000469
     -0.56006      1.96611      3.31395        -0.002560      0.000150     -0.000309
      0.69130     -1.93020      8.20375        -0.006255     -0.000153     -0.000451
      0.72144     -1.92547     11.41116        -0.005220     -0.000038     -0.000269
      0.82828     -5.00971      8.30800        -0.004600     -0.000648     -0.001999
      2.02337      0.23593      3.39426        -0.002591     -0.003457     -0.001558
      4.88502      1.87785      6.46658        -0.004833     -0.000434      0.000579
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89474541 eV

  ML energy  without entropy=     -320.89474541  ML energy(sigma->0) =     -320.89474541

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.56179061 E(eV): -.32089475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1949  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32035   -14.17321   -13.87889     0.71827    -0.61542    -0.77812
  in kB     -28.51652   -28.22352   -27.63743     1.43030    -1.22550    -1.54949
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.516     -28.224     -27.637       1.430      -1.226      -1.549
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07891      0.23162      6.51082        -0.002254     -0.002686      0.001422
      0.74945     -3.89340      4.83852         0.023486      0.001608      0.000232
      1.93827     -3.18522      4.86375         0.023718      0.000714      0.008716
      1.73354     -2.03282      4.86699         0.004898      0.000181      0.000955
     -1.48097      3.44046      8.83120         0.007765      0.000066      0.003378
      2.47878     -3.44422      5.78766         0.003928      0.000983      0.003556
     -1.11240      5.15163      4.83196        -0.003616     -0.002300     -0.000432
     -4.24521     -3.35700      7.81825         0.000068     -0.000123     -0.000453
     -3.39282     -0.84222      7.88926        -0.002651      0.000948      0.002169
     -1.80057      0.17745      9.77816         0.001168      0.001364     -0.000374
     -1.80092      1.37619      2.46401        -0.001487      0.001185     -0.000750
     -1.77735      1.14467      7.32919        -0.003120      0.001279     -0.000105
     -0.91588      1.82057      4.89454        -0.002328      0.000890     -0.000226
     -0.78454      3.50653      6.93972         0.003080     -0.000113      0.000179
     -0.78181     -1.31765      7.79938        -0.002680      0.001092     -0.001248
     -0.56604     -1.02525     11.86503        -0.002899     -0.000229      0.000847
     -0.25299     -4.44003      4.75452         0.028891      0.007613     -0.007438
      0.65291     -3.50176      7.71302        -0.003624     -0.000073      0.000428
      0.80336      5.59873      6.64277        -0.003677      0.004398     -0.001778
      0.76932      1.13530      2.91166        -0.002172     -0.001866      0.001451
      0.88663     -1.82287      9.80937        -0.004119      0.000919     -0.000215
      0.85576      1.41460      6.88568        -0.003210     -0.003588     -0.000086
      1.44422     -4.95921      9.80337        -0.004743     -0.001690     -0.000284
      1.89505     -1.21126      7.45690        -0.002040     -0.001854      0.000228
      1.78623     -0.39617      4.86273         0.003029     -0.001299      0.000158
     -2.12490      1.09634     12.19399         0.000204      0.002196     -0.000591
      2.04477     -1.32209     12.15265        -0.001949     -0.001236     -0.000795
     -1.78613      5.87991      7.25198        -0.003881     -0.003139      0.000105
      3.35585      1.16043      3.36490        -0.001234     -0.002670     -0.004420
      3.65667      0.89248      6.62094        -0.002000     -0.000697      0.003165
      4.48513      3.40573      6.93918        -0.003137     -0.000096     -0.000820
     -4.65647     -1.82232      8.16515        -0.003554     -0.000995     -0.000260
     -1.92193     -0.23037      8.19195        -0.003975      0.001857     -0.000145
     -1.90911     -0.28047     11.34523        -0.002593      0.002966     -0.000846
     -0.70428      5.03874      6.39340        -0.003761     -0.000364     -0.001271
     -0.59568      1.93031      6.48794        -0.003551     -0.000674     -0.000470
     -0.56009      1.96611      3.31394        -0.002557      0.000150     -0.000300
      0.69123     -1.93020      8.20375        -0.006237     -0.000155     -0.000452
      0.72138     -1.92547     11.41116        -0.005205     -0.000042     -0.000264
      0.82823     -5.00972      8.30798        -0.004586     -0.000643     -0.001997
      2.02335      0.23589      3.39424        -0.002581     -0.003445     -0.001544
      4.88497      1.87785      6.46658        -0.004816     -0.000432      0.000577
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89481595 eV

  ML energy  without entropy=     -320.89481595  ML energy(sigma->0) =     -320.89481595

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.56340479 E(eV): -.32089482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1950  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32054   -14.17293   -13.87919     0.71837    -0.61489    -0.77847
  in kB     -28.51690   -28.22296   -27.63803     1.43050    -1.22445    -1.55019
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.517     -28.223     -27.638       1.431      -1.224      -1.550
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07888      0.23159      6.51083        -0.002246     -0.002674      0.001419
      0.75005     -3.89336      4.83853         0.023415      0.001596      0.000214
      1.93888     -3.18521      4.86398         0.023640      0.000712      0.008682
      1.73405     -2.03280      4.86708         0.004880      0.000180      0.000951
     -1.48017      3.44047      8.83155         0.007741      0.000069      0.003367
      2.47918     -3.44412      5.78803         0.003916      0.000982      0.003545
     -1.11247      5.15158      4.83195        -0.003605     -0.002282     -0.000432
     -4.24521     -3.35700      7.81824         0.000068     -0.000122     -0.000444
     -3.39287     -0.84220      7.88930        -0.002641      0.000947      0.002162
     -1.80055      0.17747      9.77816         0.001172      0.001349     -0.000370
     -1.80095      1.37621      2.46400        -0.001478      0.001180     -0.000753
     -1.77741      1.14470      7.32918        -0.003105      0.001276     -0.000094
     -0.91592      1.82059      4.89453        -0.002336      0.000885     -0.000224
     -0.78448      3.50652      6.93973         0.003064     -0.000110      0.000174
     -0.78186     -1.31763      7.79935        -0.002672      0.001087     -0.001251
     -0.56610     -1.02526     11.86505        -0.002890     -0.000232      0.000854
     -0.25244     -4.43988      4.75438         0.028810      0.007573     -0.007444
      0.65284     -3.50176      7.71303        -0.003608     -0.000073      0.000419
      0.80329      5.59882      6.64274        -0.003667      0.004382     -0.001769
      0.76928      1.13526      2.91168        -0.002169     -0.001862      0.001457
      0.88655     -1.82285      9.80936        -0.004118      0.000908     -0.000213
      0.85570      1.41453      6.88568        -0.003198     -0.003569     -0.000098
      1.44413     -4.95924      9.80337        -0.004731     -0.001678     -0.000284
      1.89501     -1.21130      7.45690        -0.002033     -0.001840      0.000238
      1.78629     -0.39620      4.86273         0.003024     -0.001300      0.000160
     -2.12490      1.09638     12.19398         0.000203      0.002186     -0.000587
      2.04473     -1.32211     12.15263        -0.001940     -0.001232     -0.000798
     -1.78621      5.87985      7.25198        -0.003870     -0.003126      0.000105
      3.35582      1.16038      3.36481        -0.001230     -0.002659     -0.004405
      3.65663      0.89246      6.62101        -0.001993     -0.000695      0.003157
      4.48507      3.40573      6.93916        -0.003123     -0.000097     -0.000809
     -4.65651     -1.82233      8.16515        -0.003542     -0.000985     -0.000258
     -1.92197     -0.23035      8.19195        -0.003957      0.001848     -0.000142
     -1.90914     -0.28044     11.34522        -0.002582      0.002949     -0.000836
     -0.70433      5.03874      6.39339        -0.003753     -0.000357     -0.001266
     -0.59572      1.93030      6.48793        -0.003544     -0.000666     -0.000470
     -0.56011      1.96612      3.31394        -0.002553      0.000150     -0.000292
      0.69116     -1.93020      8.20374        -0.006219     -0.000156     -0.000452
      0.72132     -1.92547     11.41116        -0.005190     -0.000046     -0.000258
      0.82818     -5.00973      8.30796        -0.004571     -0.000637     -0.001995
      2.02332      0.23586      3.39422        -0.002571     -0.003433     -0.001531
      4.88492      1.87784      6.46659        -0.004799     -0.000430      0.000575
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89488626 eV

  ML energy  without entropy=     -320.89488626  ML energy(sigma->0) =     -320.89488626

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.56501860 E(eV): -.32089489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1951  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32071   -14.17264   -13.87949     0.71848    -0.61436    -0.77881
  in kB     -28.51724   -28.22239   -27.63863     1.43072    -1.22339    -1.55087
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.517     -28.222     -27.639       1.431      -1.223      -1.551
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07886      0.23156      6.51085        -0.002238     -0.002663      0.001416
      0.75065     -3.89332      4.83854         0.023344      0.001584      0.000196
      1.93949     -3.18519      4.86420         0.023563      0.000710      0.008649
      1.73455     -2.03278      4.86718         0.004863      0.000179      0.000947
     -1.47938      3.44048      8.83190         0.007718      0.000072      0.003355
      2.47959     -3.44402      5.78839         0.003901      0.000979      0.003532
     -1.11254      5.15154      4.83195        -0.003595     -0.002263     -0.000431
     -4.24521     -3.35701      7.81823         0.000067     -0.000120     -0.000434
     -3.39292     -0.84218      7.88934        -0.002631      0.000946      0.002155
     -1.80052      0.17750      9.77815         0.001175      0.001334     -0.000365
     -1.80098      1.37624      2.46398        -0.001468      0.001176     -0.000757
     -1.77747      1.14472      7.32918        -0.003091      0.001273     -0.000083
     -0.91596      1.82061      4.89453        -0.002343      0.000880     -0.000222
     -0.78442      3.50652      6.93973         0.003047     -0.000107      0.000170
     -0.78191     -1.31761      7.79933        -0.002663      0.001081     -0.001255
     -0.56616     -1.02526     11.86507        -0.002880     -0.000235      0.000860
     -0.25188     -4.43973      4.75424         0.028729      0.007534     -0.007450
      0.65277     -3.50176      7.71303        -0.003592     -0.000072      0.000411
      0.80322      5.59890      6.64270        -0.003657      0.004367     -0.001760
      0.76923      1.13523      2.91171        -0.002163     -0.001855      0.001464
      0.88647     -1.82283      9.80936        -0.004118      0.000897     -0.000211
      0.85564      1.41447      6.88568        -0.003186     -0.003549     -0.000110
      1.44404     -4.95928      9.80336        -0.004720     -0.001667     -0.000285
      1.89497     -1.21133      7.45691        -0.002026     -0.001827      0.000247
      1.78635     -0.39622      4.86273         0.003019     -0.001300      0.000163
     -2.12489      1.09642     12.19396         0.000203      0.002176     -0.000584
      2.04469     -1.32214     12.15262        -0.001930     -0.001227     -0.000802
     -1.78628      5.87979      7.25198        -0.003859     -0.003113      0.000106
      3.35580      1.16033      3.36473        -0.001227     -0.002648     -0.004390
      3.65659      0.89245      6.62107        -0.001985     -0.000692      0.003148
      4.48501      3.40573      6.93914        -0.003110     -0.000098     -0.000798
     -4.65655     -1.82234      8.16515        -0.003530     -0.000976     -0.000256
     -1.92201     -0.23033      8.19195        -0.003940      0.001840     -0.000139
     -1.90917     -0.28041     11.34521        -0.002571      0.002932     -0.000825
     -0.70437      5.03873      6.39337        -0.003744     -0.000349     -0.001262
     -0.59576      1.93029      6.48793        -0.003537     -0.000658     -0.000471
     -0.56014      1.96612      3.31393        -0.002550      0.000150     -0.000285
      0.69109     -1.93020      8.20374        -0.006201     -0.000158     -0.000453
      0.72127     -1.92547     11.41115        -0.005175     -0.000050     -0.000253
      0.82813     -5.00973      8.30794        -0.004556     -0.000632     -0.001992
      2.02329      0.23582      3.39420        -0.002561     -0.003422     -0.001517
      4.88486      1.87784      6.46659        -0.004782     -0.000427      0.000573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89495633 eV

  ML energy  without entropy=     -320.89495633  ML energy(sigma->0) =     -320.89495633

      MLFF:  cpu time      0.0102: real time      0.0278
     LOOP+:  cpu time      0.0102: real time      0.0278

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.56663206 E(eV): -.32089496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1952  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32088   -14.17236   -13.87980     0.71859    -0.61382    -0.77915
  in kB     -28.51758   -28.22182   -27.63924     1.43094    -1.22233    -1.55155
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.517     -28.222     -27.639       1.431      -1.222      -1.552
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07883      0.23153      6.51087        -0.002230     -0.002651      0.001413
      0.75125     -3.89327      4.83854         0.023273      0.001573      0.000178
      1.94010     -3.18517      4.86443         0.023486      0.000709      0.008616
      1.73505     -2.03276      4.86728         0.004846      0.000179      0.000943
     -1.47858      3.44048      8.83224         0.007695      0.000075      0.003344
      2.47999     -3.44392      5.78876         0.003886      0.000977      0.003519
     -1.11261      5.15149      4.83194        -0.003585     -0.002245     -0.000430
     -4.24521     -3.35701      7.81822         0.000066     -0.000119     -0.000425
     -3.39297     -0.84216      7.88938        -0.002621      0.000945      0.002148
     -1.80050      0.17753      9.77814         0.001179      0.001319     -0.000360
     -1.80101      1.37626      2.46397        -0.001459      0.001171     -0.000760
     -1.77753      1.14475      7.32918        -0.003077      0.001270     -0.000073
     -0.91601      1.82062      4.89452        -0.002350      0.000874     -0.000220
     -0.78436      3.50652      6.93973         0.003031     -0.000104      0.000165
     -0.78196     -1.31759      7.79931        -0.002654      0.001076     -0.001258
     -0.56621     -1.02526     11.86508        -0.002871     -0.000237      0.000866
     -0.25133     -4.43958      4.75410         0.028647      0.007495     -0.007456
      0.65270     -3.50177      7.71304        -0.003576     -0.000071      0.000402
      0.80315      5.59899      6.64267        -0.003646      0.004351     -0.001751
      0.76919      1.13519      2.91174        -0.002157     -0.001849      0.001471
      0.88640     -1.82282      9.80936        -0.004117      0.000887     -0.000210
      0.85558      1.41440      6.88568        -0.003175     -0.003530     -0.000122
      1.44395     -4.95931      9.80336        -0.004708     -0.001655     -0.000285
      1.89493     -1.21137      7.45691        -0.002019     -0.001813      0.000256
      1.78641     -0.39625      4.86274         0.003013     -0.001301      0.000165
     -2.12489      1.09646     12.19395         0.000202      0.002166     -0.000581
      2.04466     -1.32216     12.15260        -0.001921     -0.001223     -0.000805
     -1.78636      5.87973      7.25198        -0.003848     -0.003100      0.000107
      3.35577      1.16028      3.36464        -0.001223     -0.002637     -0.004376
      3.65655      0.89244      6.62113        -0.001977     -0.000690      0.003140
      4.48495      3.40573      6.93913        -0.003097     -0.000099     -0.000788
     -4.65659     -1.82235      8.16514        -0.003518     -0.000967     -0.000255
     -1.92206     -0.23031      8.19195        -0.003922      0.001830     -0.000136
     -1.90920     -0.28037     11.34520        -0.002560      0.002915     -0.000815
     -0.70441      5.03873      6.39336        -0.003736     -0.000342     -0.001258
     -0.59580      1.93028      6.48792        -0.003530     -0.000651     -0.000471
     -0.56017      1.96612      3.31393        -0.002546      0.000151     -0.000277
      0.69103     -1.93021      8.20373        -0.006183     -0.000159     -0.000453
      0.72121     -1.92547     11.41115        -0.005160     -0.000054     -0.000248
      0.82808     -5.00974      8.30792        -0.004542     -0.000627     -0.001990
      2.02326      0.23578      3.39419        -0.002550     -0.003410     -0.001504
      4.88481      1.87783      6.46660        -0.004765     -0.000425      0.000572
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89502618 eV

  ML energy  without entropy=     -320.89502618  ML energy(sigma->0) =     -320.89502618

      MLFF:  cpu time      0.0102: real time      0.0190
     LOOP+:  cpu time      0.0102: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.56824515 E(eV): -.32089503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1953  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32105   -14.17207   -13.88011     0.71870    -0.61329    -0.77950
  in kB     -28.51792   -28.22126   -27.63986     1.43116    -1.22126    -1.55224
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.518     -28.221     -27.640       1.431      -1.221      -1.552
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07881      0.23150      6.51088        -0.002222     -0.002640      0.001410
      0.75185     -3.89323      4.83855         0.023201      0.001562      0.000160
      1.94071     -3.18515      4.86465         0.023409      0.000708      0.008583
      1.73555     -2.03274      4.86738         0.004828      0.000178      0.000940
     -1.47779      3.44049      8.83259         0.007671      0.000078      0.003333
      2.48040     -3.44382      5.78912         0.003870      0.000974      0.003505
     -1.11268      5.15145      4.83193        -0.003574     -0.002227     -0.000428
     -4.24521     -3.35701      7.81821         0.000065     -0.000118     -0.000415
     -3.39302     -0.84214      7.88943        -0.002612      0.000944      0.002141
     -1.80048      0.17755      9.77813         0.001183      0.001304     -0.000355
     -1.80103      1.37628      2.46396        -0.001450      0.001167     -0.000764
     -1.77759      1.14477      7.32917        -0.003062      0.001268     -0.000063
     -0.91605      1.82064      4.89452        -0.002357      0.000869     -0.000217
     -0.78430      3.50652      6.93974         0.003014     -0.000101      0.000160
     -0.78201     -1.31757      7.79928        -0.002645      0.001071     -0.001261
     -0.56627     -1.02527     11.86510        -0.002861     -0.000240      0.000873
     -0.25078     -4.43944      4.75395         0.028566      0.007456     -0.007462
      0.65263     -3.50177      7.71305        -0.003560     -0.000071      0.000393
      0.80308      5.59907      6.64263        -0.003636      0.004335     -0.001742
      0.76915      1.13515      2.91176        -0.002151     -0.001844      0.001478
      0.88632     -1.82280      9.80935        -0.004117      0.000876     -0.000208
      0.85552      1.41433      6.88568        -0.003163     -0.003511     -0.000134
      1.44385     -4.95934      9.80335        -0.004696     -0.001644     -0.000285
      1.89489     -1.21140      7.45692        -0.002012     -0.001800      0.000265
      1.78647     -0.39627      4.86274         0.003008     -0.001302      0.000168
     -2.12489      1.09651     12.19394         0.000201      0.002157     -0.000578
      2.04462     -1.32219     12.15259        -0.001912     -0.001219     -0.000808
     -1.78643      5.87967      7.25198        -0.003837     -0.003087      0.000107
      3.35575      1.16023      3.36456        -0.001220     -0.002627     -0.004361
      3.65652      0.89242      6.62119        -0.001969     -0.000688      0.003132
      4.48489      3.40573      6.93911        -0.003083     -0.000100     -0.000777
     -4.65662     -1.82237      8.16514        -0.003506     -0.000958     -0.000253
     -1.92210     -0.23029      8.19195        -0.003904      0.001821     -0.000132
     -1.90923     -0.28034     11.34519        -0.002549      0.002898     -0.000805
     -0.70445      5.03873      6.39335        -0.003728     -0.000334     -0.001254
     -0.59584      1.93028      6.48792        -0.003524     -0.000644     -0.000472
     -0.56020      1.96612      3.31393        -0.002542      0.000151     -0.000270
      0.69096     -1.93021      8.20373        -0.006166     -0.000160     -0.000454
      0.72115     -1.92548     11.41115        -0.005145     -0.000058     -0.000242
      0.82803     -5.00975      8.30790        -0.004527     -0.000622     -0.001988
      2.02323      0.23574      3.39417        -0.002540     -0.003399     -0.001490
      4.88476      1.87783      6.46661        -0.004749     -0.000423      0.000570
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89509579 eV

  ML energy  without entropy=     -320.89509579  ML energy(sigma->0) =     -320.89509579

      MLFF:  cpu time      0.0103: real time      0.0144
     LOOP+:  cpu time      0.0103: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.56985788 E(eV): -.32089510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1954  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32123   -14.17180   -13.88042     0.71880    -0.61276    -0.77984
  in kB     -28.51827   -28.22070   -27.64048     1.43137    -1.22020    -1.55292
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.518     -28.221     -27.640       1.431      -1.220      -1.553
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07878      0.23147      6.51090        -0.002214     -0.002628      0.001408
      0.75245     -3.89319      4.83856         0.023130      0.001551      0.000143
      1.94131     -3.18513      4.86487         0.023331      0.000707      0.008549
      1.73606     -2.03272      4.86748         0.004811      0.000177      0.000936
     -1.47699      3.44050      8.83294         0.007648      0.000081      0.003322
      2.48080     -3.44372      5.78949         0.003856      0.000970      0.003493
     -1.11275      5.15140      4.83192        -0.003564     -0.002209     -0.000426
     -4.24521     -3.35701      7.81820         0.000065     -0.000117     -0.000406
     -3.39307     -0.84213      7.88947        -0.002602      0.000943      0.002133
     -1.80046      0.17758      9.77813         0.001186      0.001289     -0.000350
     -1.80106      1.37630      2.46394        -0.001440      0.001163     -0.000767
     -1.77765      1.14479      7.32917        -0.003047      0.001267     -0.000054
     -0.91609      1.82066      4.89451        -0.002364      0.000864     -0.000215
     -0.78424      3.50651      6.93974         0.002998     -0.000099      0.000156
     -0.78206     -1.31754      7.79926        -0.002636      0.001066     -0.001264
     -0.56632     -1.02527     11.86511        -0.002852     -0.000243      0.000879
     -0.25022     -4.43929      4.75381         0.028485      0.007418     -0.007468
      0.65256     -3.50177      7.71306        -0.003544     -0.000070      0.000385
      0.80300      5.59916      6.64260        -0.003626      0.004319     -0.001733
      0.76911      1.13512      2.91179        -0.002145     -0.001838      0.001485
      0.88624     -1.82278      9.80935        -0.004117      0.000866     -0.000206
      0.85546      1.41426      6.88567        -0.003151     -0.003492     -0.000145
      1.44376     -4.95937      9.80334        -0.004684     -0.001633     -0.000285
      1.89485     -1.21144      7.45692        -0.002005     -0.001786      0.000274
      1.78652     -0.39630      4.86274         0.003003     -0.001303      0.000171
     -2.12488      1.09655     12.19393         0.000201      0.002147     -0.000575
      2.04458     -1.32221     12.15257        -0.001903     -0.001215     -0.000812
     -1.78650      5.87961      7.25199        -0.003826     -0.003074      0.000108
      3.35573      1.16018      3.36447        -0.001216     -0.002616     -0.004346
      3.65648      0.89241      6.62125        -0.001961     -0.000686      0.003123
      4.48483      3.40572      6.93909        -0.003070     -0.000101     -0.000767
     -4.65666     -1.82238      8.16514        -0.003494     -0.000949     -0.000251
     -1.92215     -0.23026      8.19194        -0.003886      0.001811     -0.000128
     -1.90925     -0.28031     11.34518        -0.002539      0.002881     -0.000795
     -0.70449      5.03872      6.39333        -0.003720     -0.000326     -0.001251
     -0.59587      1.93027      6.48791        -0.003517     -0.000637     -0.000472
     -0.56023      1.96612      3.31392        -0.002539      0.000150     -0.000262
      0.69089     -1.93021      8.20372        -0.006148     -0.000162     -0.000454
      0.72109     -1.92548     11.41115        -0.005130     -0.000062     -0.000237
      0.82798     -5.00976      8.30787        -0.004512     -0.000617     -0.001985
      2.02320      0.23571      3.39415        -0.002530     -0.003387     -0.001477
      4.88470      1.87782      6.46661        -0.004732     -0.000420      0.000568
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89516518 eV

  ML energy  without entropy=     -320.89516518  ML energy(sigma->0) =     -320.89516518

      MLFF:  cpu time      0.0109: real time      0.0130
     LOOP+:  cpu time      0.0109: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.57147025 E(eV): -.32089517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1955  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32141   -14.17152   -13.88074     0.71891    -0.61223    -0.78018
  in kB     -28.51863   -28.22015   -27.64112     1.43158    -1.21914    -1.55360
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.518     -28.220     -27.641       1.432      -1.219      -1.554
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07876      0.23144      6.51091        -0.002206     -0.002617      0.001405
      0.75305     -3.89315      4.83857         0.023059      0.001540      0.000126
      1.94192     -3.18511      4.86510         0.023253      0.000707      0.008514
      1.73656     -2.03270      4.86758         0.004793      0.000176      0.000933
     -1.47620      3.44050      8.83328         0.007625      0.000084      0.003311
      2.48120     -3.44362      5.78985         0.003841      0.000967      0.003480
     -1.11282      5.15136      4.83191        -0.003554     -0.002191     -0.000424
     -4.24521     -3.35702      7.81819         0.000064     -0.000116     -0.000397
     -3.39312     -0.84211      7.88951        -0.002592      0.000942      0.002126
     -1.80044      0.17761      9.77812         0.001190      0.001274     -0.000345
     -1.80109      1.37633      2.46393        -0.001431      0.001158     -0.000771
     -1.77771      1.14482      7.32917        -0.003031      0.001266     -0.000045
     -0.91614      1.82067      4.89451        -0.002371      0.000859     -0.000212
     -0.78418      3.50651      6.93975         0.002981     -0.000096      0.000151
     -0.78212     -1.31752      7.79924        -0.002627      0.001060     -0.001268
     -0.56638     -1.02528     11.86513        -0.002842     -0.000246      0.000885
     -0.24967     -4.43914      4.75367         0.028404      0.007381     -0.007473
      0.65249     -3.50177      7.71307        -0.003528     -0.000070      0.000376
      0.80293      5.59924      6.64256        -0.003615      0.004304     -0.001724
      0.76907      1.13508      2.91182        -0.002139     -0.001833      0.001492
      0.88616     -1.82276      9.80934        -0.004116      0.000855     -0.000204
      0.85539      1.41419      6.88567        -0.003139     -0.003473     -0.000157
      1.44367     -4.95941      9.80334        -0.004672     -0.001622     -0.000285
      1.89481     -1.21148      7.45692        -0.001998     -0.001773      0.000283
      1.78658     -0.39632      4.86275         0.002998     -0.001303      0.000173
     -2.12488      1.09659     12.19392         0.000200      0.002137     -0.000571
      2.04454     -1.32223     12.15256        -0.001894     -0.001211     -0.000815
     -1.78658      5.87955      7.25199        -0.003815     -0.003061      0.000109
      3.35570      1.16012      3.36439        -0.001213     -0.002605     -0.004332
      3.65644      0.89240      6.62131        -0.001953     -0.000683      0.003115
      4.48477      3.40572      6.93908        -0.003057     -0.000102     -0.000756
     -4.65670     -1.82239      8.16514        -0.003482     -0.000940     -0.000250
     -1.92219     -0.23024      8.19194        -0.003869      0.001801     -0.000125
     -1.90928     -0.28028     11.34517        -0.002528      0.002863     -0.000785
     -0.70453      5.03872      6.39332        -0.003712     -0.000319     -0.001248
     -0.59591      1.93026      6.48791        -0.003511     -0.000630     -0.000472
     -0.56025      1.96612      3.31392        -0.002535      0.000150     -0.000255
      0.69082     -1.93021      8.20372        -0.006131     -0.000163     -0.000454
      0.72104     -1.92548     11.41114        -0.005115     -0.000066     -0.000232
      0.82793     -5.00976      8.30785        -0.004497     -0.000612     -0.001983
      2.02318      0.23567      3.39413        -0.002519     -0.003376     -0.001463
      4.88465      1.87782      6.46662        -0.004715     -0.000418      0.000567
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89523433 eV

  ML energy  without entropy=     -320.89523433  ML energy(sigma->0) =     -320.89523433

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.57308225 E(eV): -.32089523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1956  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32158   -14.17125   -13.88106     0.71901    -0.61169    -0.78052
  in kB     -28.51898   -28.21961   -27.64176     1.43178    -1.21808    -1.55428
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.519     -28.220     -27.642       1.432      -1.218      -1.554
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07873      0.23141      6.51093        -0.002198     -0.002605      0.001402
      0.75365     -3.89311      4.83857         0.022988      0.001530      0.000108
      1.94253     -3.18509      4.86532         0.023175      0.000706      0.008480
      1.73706     -2.03268      4.86767         0.004776      0.000176      0.000930
     -1.47540      3.44051      8.83363         0.007601      0.000087      0.003300
      2.48161     -3.44352      5.79022         0.003827      0.000964      0.003468
     -1.11289      5.15132      4.83190        -0.003544     -0.002174     -0.000422
     -4.24521     -3.35702      7.81819         0.000063     -0.000115     -0.000387
     -3.39317     -0.84209      7.88955        -0.002583      0.000940      0.002119
     -1.80041      0.17763      9.77811         0.001193      0.001259     -0.000340
     -1.80112      1.37635      2.46391        -0.001422      0.001154     -0.000774
     -1.77777      1.14484      7.32917        -0.003016      0.001265     -0.000036
     -0.91618      1.82069      4.89451        -0.002378      0.000854     -0.000210
     -0.78412      3.50651      6.93975         0.002964     -0.000093      0.000147
     -0.78217     -1.31750      7.79921        -0.002618      0.001055     -0.001271
     -0.56643     -1.02528     11.86514        -0.002833     -0.000248      0.000891
     -0.24911     -4.43899      4.75353         0.028322      0.007344     -0.007479
      0.65242     -3.50177      7.71308        -0.003512     -0.000069      0.000368
      0.80286      5.59932      6.64253        -0.003604      0.004288     -0.001715
      0.76902      1.13505      2.91185        -0.002133     -0.001828      0.001499
      0.88608     -1.82274      9.80934        -0.004115      0.000845     -0.000203
      0.85533      1.41412      6.88567        -0.003127     -0.003454     -0.000169
      1.44358     -4.95944      9.80333        -0.004660     -0.001610     -0.000285
      1.89478     -1.21151      7.45693        -0.001991     -0.001759      0.000292
      1.78664     -0.39635      4.86275         0.002993     -0.001304      0.000176
     -2.12488      1.09663     12.19391         0.000199      0.002127     -0.000568
      2.04451     -1.32226     12.15254        -0.001885     -0.001207     -0.000818
     -1.78665      5.87949      7.25199        -0.003803     -0.003048      0.000109
      3.35568      1.16007      3.36431        -0.001210     -0.002594     -0.004317
      3.65640      0.89238      6.62137        -0.001946     -0.000681      0.003107
      4.48471      3.40572      6.93906        -0.003043     -0.000103     -0.000746
     -4.65674     -1.82240      8.16513        -0.003470     -0.000931     -0.000249
     -1.92223     -0.23022      8.19194        -0.003851      0.001790     -0.000121
     -1.90931     -0.28024     11.34516        -0.002517      0.002846     -0.000775
     -0.70457      5.03871      6.39330        -0.003704     -0.000312     -0.001245
     -0.59595      1.93025      6.48790        -0.003505     -0.000623     -0.000472
     -0.56028      1.96613      3.31392        -0.002532      0.000150     -0.000247
      0.69075     -1.93021      8.20371        -0.006113     -0.000164     -0.000455
      0.72098     -1.92548     11.41114        -0.005100     -0.000070     -0.000226
      0.82788     -5.00977      8.30783        -0.004483     -0.000607     -0.001981
      2.02315      0.23563      3.39412        -0.002509     -0.003365     -0.001450
      4.88460      1.87781      6.46663        -0.004698     -0.000416      0.000565
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89530326 eV

  ML energy  without entropy=     -320.89530326  ML energy(sigma->0) =     -320.89530326

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.57469388 E(eV): -.32089530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1957  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32175   -14.17086   -13.88139     0.71906    -0.61119    -0.78085
  in kB     -28.51930   -28.21884   -27.64240     1.43189    -1.21707    -1.55493
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.519     -28.219     -27.642       1.432      -1.217      -1.555
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07870      0.23138      6.51095        -0.002190     -0.002594      0.001399
      0.75426     -3.89307      4.83858         0.022917      0.001520      0.000091
      1.94313     -3.18508      4.86554         0.023096      0.000707      0.008446
      1.73756     -2.03266      4.86777         0.004758      0.000176      0.000927
     -1.47461      3.44052      8.83397         0.007587      0.000065      0.003294
      2.48201     -3.44342      5.79058         0.003813      0.000960      0.003456
     -1.11295      5.15127      4.83190        -0.003534     -0.002156     -0.000420
     -4.24520     -3.35702      7.81818         0.000062     -0.000113     -0.000378
     -3.39323     -0.84207      7.88959        -0.002573      0.000939      0.002111
     -1.80039      0.17766      9.77810         0.001197      0.001244     -0.000336
     -1.80115      1.37637      2.46390        -0.001413      0.001149     -0.000778
     -1.77783      1.14487      7.32917        -0.003001      0.001264     -0.000027
     -0.91623      1.82071      4.89450        -0.002385      0.000848     -0.000208
     -0.78406      3.50651      6.93975         0.002948     -0.000090      0.000142
     -0.78222     -1.31748      7.79919        -0.002610      0.001050     -0.001274
     -0.56649     -1.02529     11.86516        -0.002824     -0.000251      0.000897
     -0.24856     -4.43885      4.75339         0.028241      0.007308     -0.007484
      0.65235     -3.50177      7.71309        -0.003496     -0.000068      0.000359
      0.80279      5.59941      6.64250        -0.003593      0.004272     -0.001706
      0.76898      1.13501      2.91187        -0.002137     -0.001798      0.001501
      0.88600     -1.82273      9.80934        -0.004115      0.000834     -0.000201
      0.85527      1.41405      6.88567        -0.003115     -0.003436     -0.000180
      1.44349     -4.95947      9.80333        -0.004648     -0.001599     -0.000286
      1.89474     -1.21155      7.45693        -0.001984     -0.001746      0.000301
      1.78670     -0.39637      4.86275         0.002988     -0.001305      0.000179
     -2.12487      1.09667     12.19390         0.000198      0.002117     -0.000565
      2.04447     -1.32228     12.15253        -0.001875     -0.001203     -0.000821
     -1.78673      5.87943      7.25199        -0.003792     -0.003035      0.000110
      3.35566      1.16002      3.36422        -0.001206     -0.002583     -0.004302
      3.65636      0.89237      6.62143        -0.001938     -0.000679      0.003098
      4.48465      3.40572      6.93905        -0.003030     -0.000104     -0.000736
     -4.65678     -1.82241      8.16513        -0.003458     -0.000923     -0.000247
     -1.92228     -0.23020      8.19194        -0.003833      0.001780     -0.000117
     -1.90934     -0.28021     11.34515        -0.002506      0.002829     -0.000765
     -0.70461      5.03871      6.39329        -0.003696     -0.000305     -0.001242
     -0.59599      1.93025      6.48790        -0.003499     -0.000616     -0.000472
     -0.56031      1.96613      3.31391        -0.002528      0.000149     -0.000240
      0.69068     -1.93021      8.20371        -0.006095     -0.000165     -0.000455
      0.72092     -1.92548     11.41114        -0.005085     -0.000074     -0.000221
      0.82783     -5.00978      8.30781        -0.004468     -0.000602     -0.001978
      2.02312      0.23559      3.39410        -0.002498     -0.003354     -0.001437
      4.88455      1.87781      6.46663        -0.004681     -0.000414      0.000563
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89537195 eV

  ML energy  without entropy=     -320.89537195  ML energy(sigma->0) =     -320.89537195

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.57630516 E(eV): -.32089537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1958  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32193   -14.17059   -13.88172     0.71916    -0.61065    -0.78119
  in kB     -28.51966   -28.21830   -27.64306     1.43209    -1.21601    -1.55561
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.519     -28.218     -27.643       1.432      -1.216      -1.556
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07868      0.23135      6.51096        -0.002182     -0.002582      0.001397
      0.75486     -3.89303      4.83858         0.022846      0.001510      0.000074
      1.94374     -3.18506      4.86577         0.023020      0.000705      0.008411
      1.73806     -2.03265      4.86787         0.004741      0.000175      0.000924
     -1.47381      3.44052      8.83432         0.007563      0.000069      0.003284
      2.48241     -3.44331      5.79095         0.003799      0.000957      0.003443
     -1.11302      5.15123      4.83189        -0.003524     -0.002138     -0.000419
     -4.24520     -3.35702      7.81817         0.000062     -0.000111     -0.000368
     -3.39328     -0.84205      7.88963        -0.002563      0.000938      0.002104
     -1.80037      0.17769      9.77810         0.001200      0.001229     -0.000332
     -1.80118      1.37640      2.46388        -0.001404      0.001145     -0.000781
     -1.77789      1.14489      7.32916        -0.002986      0.001263     -0.000019
     -0.91627      1.82073      4.89450        -0.002392      0.000843     -0.000207
     -0.78400      3.50651      6.93976         0.002931     -0.000087      0.000138
     -0.78227     -1.31746      7.79916        -0.002601      0.001045     -0.001277
     -0.56655     -1.02529     11.86518        -0.002814     -0.000254      0.000903
     -0.24800     -4.43870      4.75324         0.028159      0.007271     -0.007489
      0.65228     -3.50177      7.71309        -0.003480     -0.000068      0.000351
      0.80272      5.59949      6.64246        -0.003582      0.004257     -0.001697
      0.76894      1.13497      2.91190        -0.002129     -0.001795      0.001508
      0.88592     -1.82271      9.80933        -0.004114      0.000824     -0.000199
      0.85521      1.41398      6.88567        -0.003103     -0.003417     -0.000192
      1.44340     -4.95950      9.80332        -0.004636     -0.001588     -0.000286
      1.89470     -1.21158      7.45694        -0.001977     -0.001733      0.000310
      1.78676     -0.39640      4.86275         0.002983     -0.001306      0.000182
     -2.12487      1.09672     12.19388         0.000197      0.002108     -0.000562
      2.04443     -1.32230     12.15251        -0.001866     -0.001199     -0.000824
     -1.78680      5.87937      7.25199        -0.003781     -0.003022      0.000111
      3.35563      1.15997      3.36414        -0.001203     -0.002572     -0.004288
      3.65632      0.89236      6.62149        -0.001930     -0.000676      0.003090
      4.48459      3.40572      6.93903        -0.003017     -0.000106     -0.000725
     -4.65682     -1.82242      8.16513        -0.003446     -0.000915     -0.000246
     -1.92232     -0.23018      8.19194        -0.003816      0.001769     -0.000113
     -1.90937     -0.28018     11.34514        -0.002496      0.002812     -0.000755
     -0.70465      5.03871      6.39328        -0.003688     -0.000298     -0.001238
     -0.59603      1.93024      6.48789        -0.003493     -0.000609     -0.000472
     -0.56034      1.96613      3.31391        -0.002526      0.000150     -0.000232
      0.69062     -1.93022      8.20370        -0.006077     -0.000166     -0.000456
      0.72087     -1.92548     11.41113        -0.005070     -0.000078     -0.000216
      0.82778     -5.00978      8.30779        -0.004453     -0.000597     -0.001976
      2.02309      0.23555      3.39408        -0.002489     -0.003342     -0.001424
      4.88449      1.87780      6.46664        -0.004664     -0.000412      0.000562
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89544043 eV

  ML energy  without entropy=     -320.89544043  ML energy(sigma->0) =     -320.89544043

      MLFF:  cpu time      0.0101: real time      0.0150
     LOOP+:  cpu time      0.0101: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.57791611 E(eV): -.32089544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1959  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32211   -14.17033   -13.88205     0.71926    -0.61012    -0.78153
  in kB     -28.52003   -28.21778   -27.64373     1.43229    -1.21495    -1.55629
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.520     -28.218     -27.644       1.432      -1.215      -1.556
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07865      0.23132      6.51098        -0.002174     -0.002571      0.001394
      0.75546     -3.89298      4.83859         0.022774      0.001500      0.000057
      1.94435     -3.18504      4.86599         0.022944      0.000703      0.008376
      1.73857     -2.03263      4.86797         0.004724      0.000174      0.000920
     -1.47302      3.44053      8.83467         0.007537      0.000075      0.003275
      2.48281     -3.44321      5.79131         0.003784      0.000954      0.003430
     -1.11309      5.15118      4.83188        -0.003514     -0.002121     -0.000418
     -4.24520     -3.35703      7.81816         0.000061     -0.000109     -0.000359
     -3.39333     -0.84204      7.88968        -0.002553      0.000937      0.002097
     -1.80035      0.17771      9.77809         0.001203      0.001214     -0.000328
     -1.80121      1.37642      2.46387        -0.001395      0.001140     -0.000785
     -1.77795      1.14492      7.32916        -0.002971      0.001261     -0.000010
     -0.91632      1.82074      4.89449        -0.002398      0.000838     -0.000205
     -0.78394      3.50650      6.93976         0.002914     -0.000084      0.000133
     -0.78232     -1.31744      7.79914        -0.002592      0.001040     -0.001280
     -0.56660     -1.02529     11.86519        -0.002805     -0.000257      0.000910
     -0.24745     -4.43856      4.75310         0.028078      0.007235     -0.007494
      0.65221     -3.50178      7.71310        -0.003464     -0.000067      0.000342
      0.80265      5.59958      6.64243        -0.003571      0.004241     -0.001687
      0.76890      1.13494      2.91193        -0.002119     -0.001794      0.001515
      0.88584     -1.82269      9.80933        -0.004114      0.000814     -0.000198
      0.85515      1.41391      6.88567        -0.003091     -0.003398     -0.000203
      1.44331     -4.95954      9.80332        -0.004624     -0.001577     -0.000286
      1.89466     -1.21162      7.45694        -0.001971     -0.001719      0.000319
      1.78681     -0.39642      4.86276         0.002977     -0.001306      0.000185
     -2.12486      1.09676     12.19387         0.000196      0.002098     -0.000559
      2.04439     -1.32233     12.15250        -0.001857     -0.001195     -0.000827
     -1.78688      5.87931      7.25200        -0.003770     -0.003008      0.000112
      3.35561      1.15992      3.36405        -0.001200     -0.002561     -0.004273
      3.65628      0.89234      6.62155        -0.001922     -0.000674      0.003081
      4.48453      3.40572      6.93901        -0.003004     -0.000107     -0.000715
     -4.65686     -1.82243      8.16512        -0.003434     -0.000907     -0.000244
     -1.92236     -0.23016      8.19194        -0.003798      0.001759     -0.000109
     -1.90940     -0.28015     11.34513        -0.002485      0.002795     -0.000745
     -0.70470      5.03870      6.39326        -0.003679     -0.000292     -0.001235
     -0.59607      1.93023      6.48789        -0.003486     -0.000602     -0.000472
     -0.56037      1.96613      3.31391        -0.002524      0.000150     -0.000223
      0.69055     -1.93022      8.20370        -0.006059     -0.000168     -0.000456
      0.72081     -1.92548     11.41113        -0.005055     -0.000082     -0.000211
      0.82773     -5.00979      8.30777        -0.004438     -0.000591     -0.001974
      2.02306      0.23552      3.39407        -0.002480     -0.003330     -0.001411
      4.88444      1.87780      6.46664        -0.004646     -0.000410      0.000560
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89550867 eV

  ML energy  without entropy=     -320.89550867  ML energy(sigma->0) =     -320.89550867

      MLFF:  cpu time      0.0103: real time      0.0145
     LOOP+:  cpu time      0.0103: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.57952670 E(eV): -.32089551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1960  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32229   -14.17006   -13.88239     0.71936    -0.60959    -0.78187
  in kB     -28.52039   -28.21725   -27.64441     1.43248    -1.21389    -1.55697
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.520     -28.217     -27.644       1.433      -1.214      -1.557
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07863      0.23129      6.51099        -0.002166     -0.002559      0.001392
      0.75606     -3.89294      4.83859         0.022703      0.001490      0.000041
      1.94495     -3.18502      4.86621         0.022868      0.000701      0.008342
      1.73907     -2.03261      4.86807         0.004708      0.000174      0.000915
     -1.47222      3.44054      8.83501         0.007512      0.000080      0.003265
      2.48321     -3.44311      5.79167         0.003769      0.000951      0.003418
     -1.11316      5.15114      4.83187        -0.003504     -0.002103     -0.000417
     -4.24520     -3.35703      7.81815         0.000060     -0.000107     -0.000349
     -3.39338     -0.84202      7.88972        -0.002543      0.000936      0.002089
     -1.80032      0.17774      9.77808         0.001207      0.001200     -0.000324
     -1.80123      1.37644      2.46386        -0.001386      0.001135     -0.000788
     -1.77801      1.14494      7.32916        -0.002956      0.001260     -0.000001
     -0.91636      1.82076      4.89449        -0.002405      0.000833     -0.000203
     -0.78389      3.50650      6.93976         0.002898     -0.000081      0.000129
     -0.78237     -1.31742      7.79911        -0.002584      0.001035     -0.001283
     -0.56666     -1.02530     11.86521        -0.002795     -0.000260      0.000916
     -0.24689     -4.43841      4.75295         0.027996      0.007200     -0.007499
      0.65215     -3.50178      7.71311        -0.003448     -0.000066      0.000334
      0.80258      5.59966      6.64239        -0.003560      0.004225     -0.001678
      0.76886      1.13490      2.91196        -0.002108     -0.001793      0.001522
      0.88576     -1.82267      9.80932        -0.004113      0.000803     -0.000196
      0.85509      1.41384      6.88566        -0.003079     -0.003380     -0.000215
      1.44322     -4.95957      9.80331        -0.004612     -0.001566     -0.000286
      1.89462     -1.21165      7.45695        -0.001964     -0.001706      0.000328
      1.78687     -0.39645      4.86276         0.002972     -0.001307      0.000187
     -2.12486      1.09680     12.19386         0.000196      0.002088     -0.000556
      2.04436     -1.32235     12.15248        -0.001847     -0.001191     -0.000830
     -1.78695      5.87925      7.25200        -0.003759     -0.002995      0.000114
      3.35559      1.15987      3.36397        -0.001197     -0.002550     -0.004258
      3.65625      0.89233      6.62161        -0.001914     -0.000672      0.003073
      4.48447      3.40571      6.93900        -0.002991     -0.000108     -0.000705
     -4.65690     -1.82244      8.16512        -0.003422     -0.000899     -0.000242
     -1.92241     -0.23014      8.19194        -0.003781      0.001748     -0.000105
     -1.90942     -0.28011     11.34512        -0.002475      0.002778     -0.000735
     -0.70474      5.03870      6.39325        -0.003671     -0.000286     -0.001231
     -0.59611      1.93023      6.48788        -0.003480     -0.000595     -0.000473
     -0.56039      1.96613      3.31390        -0.002522      0.000151     -0.000215
      0.69048     -1.93022      8.20369        -0.006041     -0.000169     -0.000456
      0.72075     -1.92548     11.41113        -0.005040     -0.000086     -0.000205
      0.82768     -5.00980      8.30774        -0.004423     -0.000586     -0.001971
      2.02303      0.23548      3.39405        -0.002472     -0.003317     -0.001399
      4.88439      1.87779      6.46665        -0.004629     -0.000408      0.000558
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89557668 eV

  ML energy  without entropy=     -320.89557668  ML energy(sigma->0) =     -320.89557668

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.58113693 E(eV): -.32089558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1961  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32247   -14.16980   -13.88274     0.71945    -0.60906    -0.78222
  in kB     -28.52075   -28.21673   -27.64509     1.43267    -1.21283    -1.55765
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.520     -28.217     -27.645       1.433      -1.213      -1.558
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07860      0.23126      6.51101        -0.002158     -0.002547      0.001390
      0.75666     -3.89290      4.83860         0.022632      0.001481      0.000024
      1.94556     -3.18500      4.86643         0.022792      0.000699      0.008310
      1.73957     -2.03259      4.86816         0.004691      0.000173      0.000911
     -1.47142      3.44055      8.83536         0.007487      0.000086      0.003253
      2.48362     -3.44301      5.79204         0.003754      0.000949      0.003405
     -1.11323      5.15110      4.83186        -0.003494     -0.002086     -0.000417
     -4.24520     -3.35703      7.81814         0.000059     -0.000106     -0.000340
     -3.39343     -0.84200      7.88976        -0.002534      0.000934      0.002082
     -1.80030      0.17776      9.77808         0.001210      0.001185     -0.000320
     -1.80126      1.37646      2.46384        -0.001377      0.001131     -0.000792
     -1.77807      1.14497      7.32916        -0.002941      0.001258      0.000009
     -0.91641      1.82078      4.89448        -0.002412      0.000827     -0.000202
     -0.78383      3.50650      6.93977         0.002882     -0.000078      0.000124
     -0.78242     -1.31740      7.79909        -0.002575      0.001029     -0.001286
     -0.56671     -1.02530     11.86523        -0.002786     -0.000262      0.000922
     -0.24633     -4.43827      4.75281         0.027914      0.007165     -0.007504
      0.65208     -3.50178      7.71312        -0.003432     -0.000065      0.000326
      0.80251      5.59975      6.64236        -0.003549      0.004210     -0.001669
      0.76882      1.13487      2.91199        -0.002098     -0.001791      0.001530
      0.88568     -1.82266      9.80932        -0.004112      0.000793     -0.000194
      0.85502      1.41378      6.88566        -0.003067     -0.003361     -0.000226
      1.44312     -4.95960      9.80331        -0.004600     -0.001555     -0.000286
      1.89458     -1.21169      7.45695        -0.001957     -0.001693      0.000336
      1.78693     -0.39647      4.86276         0.002967     -0.001307      0.000190
     -2.12486      1.09684     12.19385         0.000195      0.002078     -0.000553
      2.04432     -1.32238     12.15246        -0.001838     -0.001187     -0.000833
     -1.78703      5.87919      7.25200        -0.003748     -0.002982      0.000115
      3.35556      1.15982      3.36388        -0.001194     -0.002539     -0.004244
      3.65621      0.89232      6.62167        -0.001906     -0.000670      0.003064
      4.48441      3.40571      6.93898        -0.002978     -0.000109     -0.000695
     -4.65694     -1.82245      8.16512        -0.003411     -0.000891     -0.000241
     -1.92245     -0.23012      8.19193        -0.003764      0.001738     -0.000102
     -1.90945     -0.28008     11.34511        -0.002464      0.002761     -0.000724
     -0.70478      5.03870      6.39324        -0.003663     -0.000280     -0.001227
     -0.59615      1.93022      6.48788        -0.003474     -0.000587     -0.000473
     -0.56042      1.96613      3.31390        -0.002520      0.000151     -0.000207
      0.69041     -1.93022      8.20369        -0.006023     -0.000170     -0.000457
      0.72070     -1.92548     11.41113        -0.005025     -0.000090     -0.000200
      0.82763     -5.00980      8.30772        -0.004409     -0.000581     -0.001969
      2.02301      0.23544      3.39403        -0.002463     -0.003305     -0.001386
      4.88434      1.87779      6.46666        -0.004612     -0.000406      0.000556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89564447 eV

  ML energy  without entropy=     -320.89564447  ML energy(sigma->0) =     -320.89564447

      MLFF:  cpu time      0.0113: real time      0.0119
     LOOP+:  cpu time      0.0113: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.58274679 E(eV): -.32089564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1962  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32266   -14.16954   -13.88308     0.71955    -0.60853    -0.78256
  in kB     -28.52112   -28.21621   -27.64578     1.43285    -1.21178    -1.55833
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.521     -28.216     -27.646       1.433      -1.212      -1.558
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07858      0.23123      6.51103        -0.002149     -0.002535      0.001388
      0.75726     -3.89286      4.83860         0.022560      0.001472      0.000008
      1.94617     -3.18498      4.86666         0.022714      0.000698      0.008278
      1.74007     -2.03257      4.86826         0.004675      0.000173      0.000907
     -1.47063      3.44055      8.83570         0.007464      0.000090      0.003240
      2.48402     -3.44291      5.79240         0.003739      0.000946      0.003393
     -1.11330      5.15105      4.83185        -0.003484     -0.002069     -0.000416
     -4.24520     -3.35703      7.81814         0.000058     -0.000104     -0.000330
     -3.39348     -0.84198      7.88980        -0.002524      0.000933      0.002075
     -1.80028      0.17779      9.77807         0.001213      0.001170     -0.000316
     -1.80129      1.37649      2.46383        -0.001368      0.001126     -0.000795
     -1.77813      1.14499      7.32916        -0.002927      0.001255      0.000018
     -0.91646      1.82079      4.89448        -0.002419      0.000822     -0.000200
     -0.78377      3.50650      6.93977         0.002865     -0.000075      0.000119
     -0.78248     -1.31738      7.79907        -0.002567      0.001024     -0.001289
     -0.56677     -1.02531     11.86525        -0.002776     -0.000265      0.000928
     -0.24578     -4.43812      4.75266         0.027833      0.007130     -0.007509
      0.65201     -3.50178      7.71312        -0.003416     -0.000064      0.000318
      0.80244      5.59983      6.64233        -0.003538      0.004194     -0.001661
      0.76877      1.13483      2.91202        -0.002090     -0.001789      0.001537
      0.88560     -1.82264      9.80932        -0.004111      0.000783     -0.000193
      0.85496      1.41371      6.88566        -0.003055     -0.003343     -0.000237
      1.44303     -4.95963      9.80330        -0.004588     -0.001544     -0.000286
      1.89454     -1.21172      7.45696        -0.001950     -0.001680      0.000345
      1.78699     -0.39650      4.86277         0.002962     -0.001308      0.000193
     -2.12485      1.09688     12.19384         0.000194      0.002068     -0.000550
      2.04428     -1.32240     12.15245        -0.001828     -0.001183     -0.000836
     -1.78710      5.87913      7.25200        -0.003737     -0.002969      0.000116
      3.35554      1.15977      3.36380        -0.001190     -0.002528     -0.004229
      3.65617      0.89230      6.62173        -0.001898     -0.000667      0.003056
      4.48435      3.40571      6.93897        -0.002965     -0.000110     -0.000685
     -4.65697     -1.82246      8.16512        -0.003399     -0.000884     -0.000239
     -1.92249     -0.23010      8.19193        -0.003746      0.001728     -0.000099
     -1.90948     -0.28005     11.34511        -0.002454      0.002743     -0.000714
     -0.70482      5.03869      6.39322        -0.003655     -0.000274     -0.001223
     -0.59619      1.93021      6.48787        -0.003467     -0.000580     -0.000473
     -0.56045      1.96614      3.31390        -0.002518      0.000152     -0.000199
      0.69034     -1.93022      8.20368        -0.006005     -0.000172     -0.000457
      0.72064     -1.92548     11.41112        -0.005010     -0.000094     -0.000195
      0.82758     -5.00981      8.30770        -0.004394     -0.000577     -0.001966
      2.02298      0.23540      3.39402        -0.002454     -0.003293     -0.001374
      4.88428      1.87778      6.46666        -0.004595     -0.000404      0.000554
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89571202 eV

  ML energy  without entropy=     -320.89571202  ML energy(sigma->0) =     -320.89571202

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.58435628 E(eV): -.32089571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1963  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32284   -14.16928   -13.88343     0.71964    -0.60799    -0.78290
  in kB     -28.52148   -28.21570   -27.64647     1.43303    -1.21072    -1.55900
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.521     -28.216     -27.646       1.433      -1.211      -1.559
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07855      0.23120      6.51104        -0.002141     -0.002523      0.001386
      0.75786     -3.89282      4.83860         0.022488      0.001463     -0.000009
      1.94677     -3.18497      4.86688         0.022636      0.000697      0.008248
      1.74057     -2.03255      4.86836         0.004659      0.000172      0.000902
     -1.46983      3.44056      8.83605         0.007441      0.000095      0.003227
      2.48442     -3.44281      5.79276         0.003725      0.000943      0.003381
     -1.11337      5.15101      4.83185        -0.003474     -0.002052     -0.000416
     -4.24520     -3.35703      7.81813         0.000058     -0.000103     -0.000321
     -3.39353     -0.84196      7.88984        -0.002514      0.000932      0.002068
     -1.80025      0.17781      9.77806         0.001216      0.001156     -0.000312
     -1.80132      1.37651      2.46381        -0.001359      0.001121     -0.000798
     -1.77819      1.14502      7.32916        -0.002912      0.001253      0.000028
     -0.91650      1.82081      4.89448        -0.002426      0.000816     -0.000199
     -0.78371      3.50650      6.93977         0.002849     -0.000072      0.000114
     -0.78253     -1.31736      7.79904        -0.002558      0.001019     -0.001292
     -0.56682     -1.02531     11.86526        -0.002767     -0.000268      0.000933
     -0.24522     -4.43798      4.75252         0.027750      0.007096     -0.007513
      0.65194     -3.50178      7.71313        -0.003400     -0.000063      0.000309
      0.80237      5.59991      6.64229        -0.003527      0.004178     -0.001652
      0.76873      1.13479      2.91205        -0.002083     -0.001785      0.001544
      0.88552     -1.82262      9.80931        -0.004110      0.000773     -0.000191
      0.85490      1.41364      6.88565        -0.003043     -0.003324     -0.000249
      1.44294     -4.95966      9.80329        -0.004575     -0.001533     -0.000286
      1.89450     -1.21176      7.45696        -0.001944     -0.001666      0.000354
      1.78705     -0.39652      4.86277         0.002957     -0.001308      0.000196
     -2.12485      1.09693     12.19383         0.000193      0.002058     -0.000547
      2.04424     -1.32242     12.15243        -0.001819     -0.001179     -0.000839
     -1.78718      5.87907      7.25200        -0.003725     -0.002956      0.000117
      3.35551      1.15972      3.36371        -0.001187     -0.002517     -0.004214
      3.65613      0.89229      6.62180        -0.001890     -0.000665      0.003047
      4.48429      3.40571      6.93895        -0.002952     -0.000111     -0.000675
     -4.65701     -1.82247      8.16511        -0.003387     -0.000876     -0.000237
     -1.92254     -0.23008      8.19193        -0.003729      0.001718     -0.000096
     -1.90951     -0.28002     11.34510        -0.002443      0.002726     -0.000704
     -0.70486      5.03869      6.39321        -0.003646     -0.000267     -0.001219
     -0.59623      1.93020      6.48787        -0.003460     -0.000573     -0.000473
     -0.56048      1.96614      3.31390        -0.002515      0.000151     -0.000192
      0.69028     -1.93022      8.20368        -0.005987     -0.000173     -0.000457
      0.72058     -1.92548     11.41112        -0.004995     -0.000098     -0.000190
      0.82753     -5.00982      8.30768        -0.004380     -0.000572     -0.001964
      2.02295      0.23537      3.39400        -0.002444     -0.003282     -0.001361
      4.88423      1.87778      6.46667        -0.004579     -0.000402      0.000552
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89577935 eV

  ML energy  without entropy=     -320.89577935  ML energy(sigma->0) =     -320.89577935

      MLFF:  cpu time      0.0103: real time      0.0148
     LOOP+:  cpu time      0.0103: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.58596542 E(eV): -.32089578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1964  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32303   -14.16902   -13.88378     0.71972    -0.60746    -0.78324
  in kB     -28.52185   -28.21518   -27.64717     1.43320    -1.20966    -1.55968
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.521     -28.215     -27.647       1.433      -1.210      -1.560
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07852      0.23116      6.51106        -0.002133     -0.002512      0.001384
      0.75846     -3.89278      4.83861         0.022417      0.001455     -0.000025
      1.94738     -3.18495      4.86710         0.022558      0.000697      0.008216
      1.74107     -2.03253      4.86846         0.004643      0.000171      0.000898
     -1.46904      3.44057      8.83639         0.007418      0.000098      0.003213
      2.48482     -3.44271      5.79312         0.003710      0.000940      0.003369
     -1.11344      5.15097      4.83184        -0.003464     -0.002035     -0.000415
     -4.24520     -3.35704      7.81812         0.000057     -0.000102     -0.000312
     -3.39358     -0.84194      7.88988        -0.002504      0.000930      0.002060
     -1.80023      0.17784      9.77806         0.001219      0.001141     -0.000308
     -1.80135      1.37653      2.46380        -0.001350      0.001116     -0.000802
     -1.77825      1.14504      7.32916        -0.002898      0.001250      0.000037
     -0.91655      1.82083      4.89447        -0.002432      0.000811     -0.000197
     -0.78365      3.50649      6.93977         0.002832     -0.000069      0.000110
     -0.78258     -1.31734      7.79902        -0.002549      0.001014     -0.001295
     -0.56688     -1.02532     11.86528        -0.002757     -0.000271      0.000939
     -0.24467     -4.43783      4.75237         0.027668      0.007062     -0.007517
      0.65187     -3.50178      7.71314        -0.003384     -0.000063      0.000301
      0.80230      5.60000      6.64226        -0.003516      0.004162     -0.001643
      0.76869      1.13476      2.91208        -0.002078     -0.001780      0.001551
      0.88544     -1.82261      9.80931        -0.004110      0.000762     -0.000189
      0.85484      1.41357      6.88565        -0.003031     -0.003305     -0.000260
      1.44285     -4.95969      9.80329        -0.004563     -0.001522     -0.000287
      1.89446     -1.21179      7.45697        -0.001937     -0.001653      0.000363
      1.78711     -0.39655      4.86277         0.002951     -0.001309      0.000198
     -2.12484      1.09697     12.19382         0.000192      0.002048     -0.000544
      2.04421     -1.32245     12.15242        -0.001810     -0.001175     -0.000841
     -1.78725      5.87901      7.25201        -0.003713     -0.002943      0.000117
      3.35549      1.15966      3.36363        -0.001183     -0.002505     -0.004200
      3.65609      0.89228      6.62186        -0.001882     -0.000663      0.003038
      4.48423      3.40571      6.93894        -0.002939     -0.000112     -0.000665
     -4.65705     -1.82248      8.16511        -0.003375     -0.000867     -0.000236
     -1.92258     -0.23006      8.19193        -0.003712      0.001709     -0.000093
     -1.90954     -0.27999     11.34509        -0.002433      0.002709     -0.000695
     -0.70490      5.03868      6.39319        -0.003638     -0.000261     -0.001215
     -0.59626      1.93020      6.48786        -0.003454     -0.000566     -0.000474
     -0.56051      1.96614      3.31389        -0.002511      0.000151     -0.000185
      0.69021     -1.93023      8.20367        -0.005968     -0.000174     -0.000458
      0.72052     -1.92548     11.41112        -0.004980     -0.000102     -0.000185
      0.82748     -5.00982      8.30765        -0.004365     -0.000567     -0.001961
      2.02292      0.23533      3.39399        -0.002433     -0.003271     -0.001348
      4.88418      1.87778      6.46668        -0.004562     -0.000400      0.000550
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89584645 eV

  ML energy  without entropy=     -320.89584645  ML energy(sigma->0) =     -320.89584645

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.58757419 E(eV): -.32089585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1965  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32321   -14.16877   -13.88414     0.71981    -0.60693    -0.78357
  in kB     -28.52222   -28.21467   -27.64788     1.43337    -1.20860    -1.56035
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.522     -28.215     -27.648       1.433      -1.209      -1.560
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07850      0.23113      6.51108        -0.002124     -0.002500      0.001382
      0.75906     -3.89274      4.83861         0.022346      0.001447     -0.000041
      1.94798     -3.18493      4.86732         0.022480      0.000697      0.008184
      1.74156     -2.03252      4.86855         0.004626      0.000171      0.000895
     -1.46824      3.44058      8.83674         0.007395      0.000101      0.003201
      2.48522     -3.44261      5.79349         0.003697      0.000938      0.003358
     -1.11351      5.15093      4.83183        -0.003454     -0.002018     -0.000414
     -4.24519     -3.35704      7.81811         0.000056     -0.000101     -0.000302
     -3.39363     -0.84192      7.88993        -0.002495      0.000928      0.002053
     -1.80021      0.17786      9.77805         0.001222      0.001126     -0.000304
     -1.80137      1.37655      2.46378        -0.001341      0.001112     -0.000805
     -1.77830      1.14507      7.32916        -0.002884      0.001248      0.000046
     -0.91660      1.82084      4.89447        -0.002439      0.000806     -0.000195
     -0.78359      3.50649      6.93978         0.002816     -0.000066      0.000105
     -0.78263     -1.31731      7.79899        -0.002541      0.001009     -0.001298
     -0.56694     -1.02532     11.86530        -0.002748     -0.000273      0.000945
     -0.24411     -4.43769      4.75222         0.027585      0.007028     -0.007521
      0.65180     -3.50178      7.71315        -0.003368     -0.000062      0.000293
      0.80223      5.60008      6.64222        -0.003506      0.004146     -0.001634
      0.76865      1.13472      2.91211        -0.002074     -0.001774      0.001557
      0.88536     -1.82259      9.80930        -0.004109      0.000752     -0.000187
      0.85478      1.41350      6.88565        -0.003019     -0.003287     -0.000271
      1.44276     -4.95973      9.80328        -0.004551     -0.001511     -0.000287
      1.89442     -1.21183      7.45697        -0.001930     -0.001640      0.000371
      1.78717     -0.39657      4.86278         0.002946     -0.001310      0.000201
     -2.12484      1.09701     12.19381         0.000191      0.002039     -0.000542
      2.04417     -1.32247     12.15240        -0.001801     -0.001172     -0.000844
     -1.78733      5.87895      7.25201        -0.003702     -0.002931      0.000118
      3.35547      1.15961      3.36354        -0.001180     -0.002494     -0.004185
      3.65606      0.89226      6.62192        -0.001874     -0.000660      0.003030
      4.48417      3.40570      6.93893        -0.002925     -0.000113     -0.000655
     -4.65709     -1.82249      8.16511        -0.003364     -0.000859     -0.000234
     -1.92262     -0.23004      8.19193        -0.003695      0.001699     -0.000090
     -1.90956     -0.27995     11.34508        -0.002422      0.002692     -0.000685
     -0.70494      5.03868      6.39318        -0.003630     -0.000255     -0.001211
     -0.59630      1.93019      6.48785        -0.003447     -0.000559     -0.000474
     -0.56053      1.96614      3.31389        -0.002506      0.000150     -0.000178
      0.69014     -1.93023      8.20367        -0.005950     -0.000175     -0.000458
      0.72047     -1.92548     11.41112        -0.004965     -0.000106     -0.000179
      0.82743     -5.00983      8.30763        -0.004351     -0.000562     -0.001959
      2.02289      0.23529      3.39397        -0.002422     -0.003260     -0.001334
      4.88413      1.87777      6.46668        -0.004545     -0.000398      0.000548
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89591332 eV

  ML energy  without entropy=     -320.89591332  ML energy(sigma->0) =     -320.89591332

      MLFF:  cpu time      0.0102: real time      0.0180
     LOOP+:  cpu time      0.0102: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.58918261 E(eV): -.32089591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1966  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32340   -14.16851   -13.88450     0.71989    -0.60640    -0.78391
  in kB     -28.52259   -28.21415   -27.64860     1.43354    -1.20755    -1.56102
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.522     -28.214     -27.649       1.434      -1.208      -1.561
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07847      0.23110      6.51109        -0.002116     -0.002489      0.001380
      0.75966     -3.89270      4.83861         0.022274      0.001439     -0.000058
      1.94859     -3.18491      4.86754         0.022404      0.000697      0.008151
      1.74206     -2.03250      4.86865         0.004610      0.000171      0.000891
     -1.46745      3.44059      8.83708         0.007371      0.000104      0.003190
      2.48562     -3.44251      5.79385         0.003683      0.000935      0.003346
     -1.11358      5.15088      4.83182        -0.003444     -0.002001     -0.000413
     -4.24519     -3.35704      7.81811         0.000056     -0.000101     -0.000293
     -3.39368     -0.84191      7.88997        -0.002485      0.000927      0.002046
     -1.80018      0.17789      9.77804         0.001225      0.001112     -0.000300
     -1.80140      1.37658      2.46376        -0.001331      0.001107     -0.000808
     -1.77836      1.14509      7.32916        -0.002869      0.001245      0.000056
     -0.91664      1.82086      4.89446        -0.002445      0.000800     -0.000193
     -0.78354      3.50649      6.93978         0.002800     -0.000063      0.000100
     -0.78268     -1.31729      7.79897        -0.002532      0.001003     -0.001301
     -0.56699     -1.02533     11.86532        -0.002738     -0.000276      0.000951
     -0.24356     -4.43755      4.75207         0.027503      0.006994     -0.007525
      0.65173     -3.50178      7.71315        -0.003352     -0.000061      0.000285
      0.80216      5.60017      6.64219        -0.003495      0.004130     -0.001625
      0.76861      1.13469      2.91214        -0.002072     -0.001768      0.001564
      0.88528     -1.82257      9.80930        -0.004108      0.000742     -0.000186
      0.85472      1.41344      6.88564        -0.003008     -0.003268     -0.000283
      1.44267     -4.95976      9.80328        -0.004539     -0.001500     -0.000287
      1.89438     -1.21186      7.45698        -0.001923     -0.001627      0.000380
      1.78723     -0.39660      4.86278         0.002942     -0.001310      0.000204
     -2.12484      1.09705     12.19380         0.000190      0.002029     -0.000539
      2.04413     -1.32249     12.15238        -0.001792     -0.001168     -0.000847
     -1.78740      5.87889      7.25201        -0.003690     -0.002918      0.000119
      3.35544      1.15956      3.36346        -0.001176     -0.002483     -0.004170
      3.65602      0.89225      6.62198        -0.001866     -0.000658      0.003021
      4.48411      3.40570      6.93891        -0.002912     -0.000115     -0.000645
     -4.65713     -1.82250      8.16510        -0.003352     -0.000851     -0.000232
     -1.92266     -0.23002      8.19193        -0.003678      0.001689     -0.000087
     -1.90959     -0.27992     11.34507        -0.002412      0.002675     -0.000675
     -0.70498      5.03868      6.39317        -0.003622     -0.000248     -0.001207
     -0.59634      1.93018      6.48785        -0.003440     -0.000552     -0.000474
     -0.56056      1.96614      3.31389        -0.002501      0.000148     -0.000171
      0.69007     -1.93023      8.20366        -0.005932     -0.000176     -0.000458
      0.72041     -1.92548     11.41111        -0.004950     -0.000110     -0.000174
      0.82738     -5.00984      8.30761        -0.004337     -0.000558     -0.001956
      2.02287      0.23525      3.39395        -0.002410     -0.003250     -0.001320
      4.88407      1.87777      6.46669        -0.004529     -0.000396      0.000546
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89597997 eV

  ML energy  without entropy=     -320.89597997  ML energy(sigma->0) =     -320.89597997

      MLFF:  cpu time      0.0104: real time      0.0155
     LOOP+:  cpu time      0.0104: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.59079066 E(eV): -.32089598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1967  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32358   -14.16825   -13.88486     0.71997    -0.60587    -0.78424
  in kB     -28.52296   -28.21364   -27.64933     1.43370    -1.20650    -1.56169
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.523     -28.214     -27.649       1.434      -1.206      -1.562
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07845      0.23107      6.51111        -0.002107     -0.002477      0.001378
      0.76026     -3.89266      4.83861         0.022202      0.001431     -0.000074
      1.94919     -3.18489      4.86776         0.022329      0.000697      0.008117
      1.74256     -2.03248      4.86875         0.004593      0.000171      0.000888
     -1.46665      3.44060      8.83743         0.007347      0.000107      0.003180
      2.48602     -3.44241      5.79421         0.003669      0.000932      0.003333
     -1.11365      5.15084      4.83181        -0.003433     -0.001984     -0.000412
     -4.24519     -3.35704      7.81810         0.000056     -0.000101     -0.000284
     -3.39373     -0.84189      7.89001        -0.002476      0.000925      0.002039
     -1.80016      0.17791      9.77804         0.001227      0.001097     -0.000295
     -1.80143      1.37660      2.46375        -0.001322      0.001102     -0.000811
     -1.77842      1.14512      7.32916        -0.002855      0.001243      0.000065
     -0.91669      1.82088      4.89446        -0.002452      0.000795     -0.000191
     -0.78348      3.50649      6.93978         0.002783     -0.000061      0.000096
     -0.78273     -1.31727      7.79894        -0.002523      0.000998     -0.001304
     -0.56705     -1.02533     11.86533        -0.002729     -0.000279      0.000957
     -0.24300     -4.43740      4.75192         0.027420      0.006961     -0.007529
      0.65166     -3.50179      7.71316        -0.003336     -0.000060      0.000277
      0.80209      5.60025      6.64216        -0.003484      0.004114     -0.001617
      0.76856      1.13465      2.91217        -0.002069     -0.001761      0.001570
      0.88520     -1.82256      9.80930        -0.004107      0.000732     -0.000184
      0.85466      1.41337      6.88564        -0.002996     -0.003249     -0.000294
      1.44258     -4.95979      9.80327        -0.004526     -0.001490     -0.000287
      1.89435     -1.21189      7.45699        -0.001916     -0.001614      0.000388
      1.78728     -0.39662      4.86279         0.002937     -0.001311      0.000207
     -2.12483      1.09709     12.19378         0.000189      0.002019     -0.000536
      2.04410     -1.32252     12.15237        -0.001783     -0.001164     -0.000850
     -1.78747      5.87883      7.25201        -0.003678     -0.002906      0.000119
      3.35542      1.15951      3.36337        -0.001173     -0.002472     -0.004155
      3.65598      0.89224      6.62204        -0.001858     -0.000656      0.003013
      4.48405      3.40570      6.93890        -0.002899     -0.000116     -0.000635
     -4.65717     -1.82251      8.16510        -0.003340     -0.000843     -0.000231
     -1.92271     -0.23000      8.19193        -0.003661      0.001679     -0.000084
     -1.90962     -0.27989     11.34506        -0.002401      0.002658     -0.000666
     -0.70503      5.03867      6.39315        -0.003614     -0.000241     -0.001204
     -0.59638      1.93018      6.48784        -0.003434     -0.000546     -0.000474
     -0.56059      1.96614      3.31388        -0.002496      0.000147     -0.000165
      0.69000     -1.93023      8.20366        -0.005914     -0.000178     -0.000458
      0.72035     -1.92548     11.41111        -0.004935     -0.000114     -0.000169
      0.82733     -5.00984      8.30759        -0.004322     -0.000553     -0.001954
      2.02284      0.23522      3.39394        -0.002399     -0.003240     -0.001307
      4.88402      1.87776      6.46670        -0.004512     -0.000394      0.000544
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89604639 eV

  ML energy  without entropy=     -320.89604639  ML energy(sigma->0) =     -320.89604639

      MLFF:  cpu time      0.0102: real time      0.0178
     LOOP+:  cpu time      0.0102: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.59239836 E(eV): -.32089605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1968  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32377   -14.16799   -13.88524     0.72005    -0.60535    -0.78458
  in kB     -28.52333   -28.21313   -27.65007     1.43386    -1.20544    -1.56235
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.523     -28.213     -27.650       1.434      -1.205      -1.562
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07842      0.23104      6.51113        -0.002099     -0.002466      0.001375
      0.76086     -3.89262      4.83861         0.022130      0.001423     -0.000090
      1.94980     -3.18487      4.86798         0.022254      0.000697      0.008083
      1.74306     -2.03246      4.86884         0.004576      0.000170      0.000885
     -1.46586      3.44061      8.83777         0.007323      0.000109      0.003170
      2.48642     -3.44231      5.79457         0.003654      0.000929      0.003320
     -1.11372      5.15080      4.83180        -0.003423     -0.001967     -0.000410
     -4.24519     -3.35705      7.81809         0.000055     -0.000100     -0.000275
     -3.39378     -0.84187      7.89005        -0.002466      0.000923      0.002031
     -1.80013      0.17793      9.77803         0.001230      0.001083     -0.000291
     -1.80146      1.37662      2.46373        -0.001313      0.001097     -0.000815
     -1.77848      1.14514      7.32916        -0.002840      0.001241      0.000073
     -0.91674      1.82089      4.89446        -0.002458      0.000790     -0.000189
     -0.78342      3.50649      6.93978         0.002767     -0.000058      0.000092
     -0.78278     -1.31725      7.79891        -0.002515      0.000993     -0.001306
     -0.56710     -1.02534     11.86535        -0.002719     -0.000281      0.000963
     -0.24245     -4.43726      4.75178         0.027337      0.006928     -0.007533
      0.65160     -3.50179      7.71317        -0.003320     -0.000060      0.000269
      0.80202      5.60033      6.64212        -0.003474      0.004098     -0.001608
      0.76852      1.13462      2.91220        -0.002067     -0.001753      0.001576
      0.88512     -1.82254      9.80929        -0.004106      0.000722     -0.000182
      0.85459      1.41330      6.88564        -0.002984     -0.003231     -0.000305
      1.44248     -4.95982      9.80327        -0.004514     -0.001479     -0.000287
      1.89431     -1.21193      7.45699        -0.001910     -0.001600      0.000397
      1.78734     -0.39665      4.86279         0.002932     -0.001312      0.000209
     -2.12483      1.09713     12.19377         0.000188      0.002009     -0.000533
      2.04406     -1.32254     12.15235        -0.001774     -0.001161     -0.000853
     -1.78755      5.87877      7.25201        -0.003666     -0.002894      0.000120
      3.35540      1.15946      3.36329        -0.001170     -0.002461     -0.004140
      3.65594      0.89222      6.62210        -0.001850     -0.000654      0.003004
      4.48399      3.40570      6.93888        -0.002886     -0.000117     -0.000626
     -4.65721     -1.82252      8.16510        -0.003328     -0.000835     -0.000230
     -1.92275     -0.22998      8.19192        -0.003644      0.001669     -0.000081
     -1.90965     -0.27986     11.34505        -0.002391      0.002641     -0.000657
     -0.70507      5.03867      6.39314        -0.003605     -0.000234     -0.001201
     -0.59642      1.93017      6.48784        -0.003427     -0.000540     -0.000474
     -0.56062      1.96615      3.31388        -0.002492      0.000145     -0.000158
      0.68993     -1.93023      8.20365        -0.005897     -0.000179     -0.000459
      0.72030     -1.92549     11.41111        -0.004920     -0.000118     -0.000164
      0.82728     -5.00985      8.30757        -0.004308     -0.000548     -0.001951
      2.02281      0.23518      3.39392        -0.002387     -0.003230     -0.001293
      4.88397      1.87776      6.46670        -0.004495     -0.000392      0.000541
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89611258 eV

  ML energy  without entropy=     -320.89611258  ML energy(sigma->0) =     -320.89611258

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.59400570 E(eV): -.32089611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1969  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32396   -14.16774   -13.88561     0.72013    -0.60482    -0.78491
  in kB     -28.52370   -28.21262   -27.65082     1.43401    -1.20439    -1.56302
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.523     -28.213     -27.651       1.434      -1.204      -1.563
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07840      0.23101      6.51114        -0.002091     -0.002454      0.001373
      0.76146     -3.89258      4.83861         0.022059      0.001416     -0.000106
      1.95040     -3.18485      4.86820         0.022178      0.000697      0.008050
      1.74356     -2.03244      4.86894         0.004559      0.000170      0.000883
     -1.46506      3.44062      8.83812         0.007299      0.000111      0.003160
      2.48681     -3.44221      5.79494         0.003640      0.000927      0.003307
     -1.11379      5.15076      4.83180        -0.003413     -0.001951     -0.000409
     -4.24519     -3.35705      7.81809         0.000055     -0.000099     -0.000265
     -3.39383     -0.84185      7.89009        -0.002457      0.000921      0.002024
     -1.80011      0.17796      9.77802         0.001233      0.001068     -0.000287
     -1.80148      1.37664      2.46372        -0.001304      0.001092     -0.000818
     -1.77854      1.14517      7.32916        -0.002826      0.001238      0.000082
     -0.91679      1.82091      4.89445        -0.002464      0.000784     -0.000187
     -0.78336      3.50649      6.93979         0.002751     -0.000055      0.000088
     -0.78283     -1.31723      7.79889        -0.002506      0.000987     -0.001309
     -0.56716     -1.02534     11.86537        -0.002710     -0.000284      0.000968
     -0.24189     -4.43712      4.75163         0.027254      0.006896     -0.007537
      0.65153     -3.50179      7.71317        -0.003305     -0.000059      0.000261
      0.80194      5.60042      6.64209        -0.003463      0.004081     -0.001600
      0.76848      1.13458      2.91223        -0.002063     -0.001747      0.001582
      0.88503     -1.82253      9.80929        -0.004104      0.000712     -0.000180
      0.85453      1.41324      6.88563        -0.002972     -0.003212     -0.000316
      1.44239     -4.95985      9.80326        -0.004502     -0.001468     -0.000288
      1.89427     -1.21196      7.45700        -0.001903     -0.001587      0.000406
      1.78740     -0.39668      4.86279         0.002927     -0.001312      0.000212
     -2.12482      1.09718     12.19376         0.000187      0.002000     -0.000531
      2.04402     -1.32256     12.15233        -0.001765     -0.001157     -0.000856
     -1.78762      5.87871      7.25202        -0.003654     -0.002881      0.000121
      3.35537      1.15941      3.36320        -0.001167     -0.002450     -0.004125
      3.65590      0.89221      6.62216        -0.001842     -0.000652      0.002995
      4.48393      3.40569      6.93887        -0.002873     -0.000118     -0.000616
     -4.65725     -1.82253      8.16510        -0.003316     -0.000828     -0.000228
     -1.92279     -0.22996      8.19192        -0.003627      0.001659     -0.000078
     -1.90968     -0.27983     11.34505        -0.002380      0.002624     -0.000648
     -0.70511      5.03867      6.39312        -0.003597     -0.000228     -0.001198
     -0.59646      1.93016      6.48783        -0.003421     -0.000533     -0.000474
     -0.56065      1.96615      3.31388        -0.002487      0.000144     -0.000151
      0.68987     -1.93024      8.20365        -0.005879     -0.000180     -0.000459
      0.72024     -1.92549     11.41111        -0.004905     -0.000122     -0.000159
      0.82723     -5.00986      8.30754        -0.004293     -0.000543     -0.001949
      2.02278      0.23514      3.39391        -0.002376     -0.003219     -0.001280
      4.88392      1.87775      6.46671        -0.004477     -0.000390      0.000539
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89617855 eV

  ML energy  without entropy=     -320.89617855  ML energy(sigma->0) =     -320.89617855

      MLFF:  cpu time      0.0123: real time      0.0159
     LOOP+:  cpu time      0.0123: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.59561268 E(eV): -.32089618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1970  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32414   -14.16748   -13.88599     0.72020    -0.60429    -0.78525
  in kB     -28.52408   -28.21211   -27.65157     1.43416    -1.20334    -1.56369
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.524     -28.212     -27.652       1.434      -1.203      -1.564
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07837      0.23098      6.51116        -0.002082     -0.002442      0.001372
      0.76206     -3.89255      4.83861         0.021987      0.001409     -0.000122
      1.95101     -3.18484      4.86842         0.022102      0.000698      0.008016
      1.74406     -2.03242      4.86904         0.004542      0.000170      0.000880
     -1.46427      3.44063      8.83846         0.007276      0.000112      0.003150
      2.48721     -3.44211      5.79530         0.003626      0.000924      0.003294
     -1.11386      5.15072      4.83179        -0.003403     -0.001934     -0.000407
     -4.24519     -3.35705      7.81808         0.000054     -0.000098     -0.000256
     -3.39388     -0.84183      7.89013        -0.002447      0.000920      0.002017
     -1.80009      0.17798      9.77802         0.001236      0.001053     -0.000283
     -1.80151      1.37667      2.46370        -0.001296      0.001087     -0.000822
     -1.77860      1.14519      7.32916        -0.002812      0.001236      0.000091
     -0.91684      1.82093      4.89445        -0.002470      0.000779     -0.000185
     -0.78331      3.50648      6.93979         0.002734     -0.000053      0.000083
     -0.78289     -1.31721      7.79886        -0.002497      0.000982     -0.001312
     -0.56721     -1.02535     11.86539        -0.002700     -0.000286      0.000974
     -0.24133     -4.43697      4.75148         0.027172      0.006864     -0.007540
      0.65146     -3.50179      7.71318        -0.003289     -0.000058      0.000253
      0.80187      5.60050      6.64206        -0.003452      0.004065     -0.001591
      0.76844      1.13454      2.91226        -0.002058     -0.001741      0.001589
      0.88495     -1.82251      9.80928        -0.004103      0.000703     -0.000179
      0.85447      1.41317      6.88563        -0.002960     -0.003193     -0.000327
      1.44230     -4.95988      9.80326        -0.004489     -0.001458     -0.000288
      1.89423     -1.21200      7.45701        -0.001896     -0.001574      0.000414
      1.78746     -0.39670      4.86280         0.002922     -0.001313      0.000215
     -2.12482      1.09722     12.19375         0.000186      0.001990     -0.000528
      2.04399     -1.32259     12.15232        -0.001756     -0.001154     -0.000859
     -1.78770      5.87865      7.25202        -0.003642     -0.002868      0.000122
      3.35535      1.15936      3.36312        -0.001164     -0.002439     -0.004111
      3.65587      0.89220      6.62222        -0.001834     -0.000650      0.002987
      4.48387      3.40569      6.93886        -0.002861     -0.000119     -0.000606
     -4.65728     -1.82254      8.16509        -0.003304     -0.000820     -0.000227
     -1.92284     -0.22994      8.19192        -0.003611      0.001649     -0.000075
     -1.90970     -0.27980     11.34504        -0.002370      0.002607     -0.000638
     -0.70515      5.03866      6.39311        -0.003588     -0.000222     -0.001195
     -0.59650      1.93016      6.48783        -0.003415     -0.000527     -0.000474
     -0.56068      1.96615      3.31388        -0.002484      0.000143     -0.000144
      0.68980     -1.93024      8.20364        -0.005861     -0.000181     -0.000459
      0.72018     -1.92549     11.41110        -0.004890     -0.000126     -0.000154
      0.82718     -5.00986      8.30752        -0.004278     -0.000538     -0.001946
      2.02275      0.23510      3.39389        -0.002366     -0.003208     -0.001267
      4.88386      1.87775      6.46671        -0.004460     -0.000388      0.000537
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89624429 eV

  ML energy  without entropy=     -320.89624429  ML energy(sigma->0) =     -320.89624429

      MLFF:  cpu time      0.0120: real time      0.0176
     LOOP+:  cpu time      0.0120: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.59721931 E(eV): -.32089624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1971  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32433   -14.16723   -13.88637     0.72028    -0.60376    -0.78559
  in kB     -28.52445   -28.21160   -27.65233     1.43430    -1.20228    -1.56436
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.524     -28.212     -27.652       1.434      -1.202      -1.564
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07835      0.23095      6.51117        -0.002074     -0.002431      0.001370
      0.76266     -3.89251      4.83861         0.021916      0.001402     -0.000138
      1.95161     -3.18482      4.86864         0.022025      0.000699      0.007984
      1.74456     -2.03241      4.86913         0.004525      0.000170      0.000877
     -1.46347      3.44064      8.83881         0.007254      0.000113      0.003139
      2.48761     -3.44200      5.79566         0.003612      0.000921      0.003281
     -1.11393      5.15068      4.83178        -0.003393     -0.001917     -0.000406
     -4.24519     -3.35705      7.81807         0.000054     -0.000097     -0.000247
     -3.39393     -0.84181      7.89017        -0.002438      0.000918      0.002010
     -1.80006      0.17800      9.77801         0.001238      0.001039     -0.000279
     -1.80154      1.37669      2.46369        -0.001287      0.001082     -0.000825
     -1.77866      1.14522      7.32916        -0.002797      0.001234      0.000099
     -0.91688      1.82094      4.89444        -0.002477      0.000774     -0.000183
     -0.78325      3.50648      6.93979         0.002718     -0.000050      0.000079
     -0.78294     -1.31719      7.79884        -0.002489      0.000977     -0.001315
     -0.56727     -1.02535     11.86541        -0.002691     -0.000289      0.000979
     -0.24078     -4.43683      4.75133         0.027089      0.006833     -0.007543
      0.65139     -3.50179      7.71319        -0.003273     -0.000058      0.000245
      0.80180      5.60059      6.64203        -0.003441      0.004049     -0.001582
      0.76840      1.13451      2.91229        -0.002052     -0.001735      0.001595
      0.88487     -1.82250      9.80928        -0.004102      0.000693     -0.000177
      0.85441      1.41310      6.88562        -0.002948     -0.003175     -0.000338
      1.44221     -4.95991      9.80325        -0.004477     -0.001447     -0.000288
      1.89419     -1.21203      7.45701        -0.001889     -0.001561      0.000423
      1.78752     -0.39673      4.86280         0.002918     -0.001313      0.000218
     -2.12482      1.09726     12.19374         0.000185      0.001980     -0.000525
      2.04395     -1.32261     12.15230        -0.001747     -0.001150     -0.000861
     -1.78777      5.87859      7.25202        -0.003631     -0.002855      0.000124
      3.35532      1.15931      3.36304        -0.001161     -0.002428     -0.004096
      3.65583      0.89218      6.62228        -0.001826     -0.000648      0.002978
      4.48381      3.40569      6.93884        -0.002848     -0.000120     -0.000597
     -4.65732     -1.82255      8.16509        -0.003292     -0.000814     -0.000225
     -1.92288     -0.22992      8.19192        -0.003594      0.001639     -0.000072
     -1.90973     -0.27977     11.34503        -0.002359      0.002590     -0.000629
     -0.70519      5.03866      6.39310        -0.003579     -0.000216     -0.001192
     -0.59654      1.93015      6.48782        -0.003409     -0.000521     -0.000475
     -0.56071      1.96615      3.31388        -0.002481      0.000142     -0.000136
      0.68973     -1.93024      8.20364        -0.005843     -0.000182     -0.000459
      0.72013     -1.92549     11.41110        -0.004875     -0.000130     -0.000149
      0.82713     -5.00987      8.30750        -0.004263     -0.000533     -0.001944
      2.02273      0.23507      3.39387        -0.002355     -0.003197     -0.001254
      4.88381      1.87774      6.46672        -0.004443     -0.000386      0.000535
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89630980 eV

  ML energy  without entropy=     -320.89630980  ML energy(sigma->0) =     -320.89630980

      MLFF:  cpu time      0.0102: real time      0.0141
     LOOP+:  cpu time      0.0102: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.59882557 E(eV): -.32089631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1972  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32452   -14.16697   -13.88676     0.72035    -0.60323    -0.78592
  in kB     -28.52482   -28.21110   -27.65310     1.43445    -1.20123    -1.56503
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.524     -28.211     -27.653       1.434      -1.201      -1.565
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07832      0.23092      6.51119        -0.002065     -0.002419      0.001368
      0.76326     -3.89247      4.83861         0.021844      0.001395     -0.000154
      1.95221     -3.18480      4.86886         0.021947      0.000700      0.007951
      1.74505     -2.03239      4.86923         0.004508      0.000170      0.000874
     -1.46268      3.44065      8.83915         0.007231      0.000113      0.003128
      2.48801     -3.44190      5.79602         0.003598      0.000918      0.003268
     -1.11400      5.15064      4.83177        -0.003383     -0.001901     -0.000405
     -4.24519     -3.35705      7.81807         0.000054     -0.000096     -0.000238
     -3.39398     -0.84179      7.89022        -0.002428      0.000916      0.002003
     -1.80004      0.17803      9.77801         0.001241      0.001024     -0.000275
     -1.80157      1.37671      2.46367        -0.001278      0.001077     -0.000829
     -1.77871      1.14524      7.32916        -0.002783      0.001232      0.000108
     -0.91693      1.82096      4.89444        -0.002483      0.000768     -0.000181
     -0.78319      3.50648      6.93979         0.002701     -0.000047      0.000075
     -0.78299     -1.31717      7.79881        -0.002480      0.000972     -0.001318
     -0.56732     -1.02536     11.86543        -0.002681     -0.000292      0.000985
     -0.24022     -4.43669      4.75117         0.027007      0.006802     -0.007546
      0.65132     -3.50179      7.71319        -0.003257     -0.000057      0.000237
      0.80173      5.60067      6.64199        -0.003430      0.004033     -0.001574
      0.76835      1.13447      2.91232        -0.002045     -0.001730      0.001601
      0.88479     -1.82248      9.80928        -0.004101      0.000683     -0.000175
      0.85435      1.41304      6.88562        -0.002936     -0.003157     -0.000349
      1.44212     -4.95994      9.80324        -0.004464     -0.001437     -0.000289
      1.89415     -1.21206      7.45702        -0.001882     -0.001548      0.000431
      1.78758     -0.39676      4.86281         0.002913     -0.001313      0.000221
     -2.12481      1.09730     12.19373         0.000184      0.001970     -0.000522
      2.04391     -1.32264     12.15228        -0.001738     -0.001147     -0.000864
     -1.78785      5.87853      7.25202        -0.003619     -0.002842      0.000125
      3.35530      1.15926      3.36295        -0.001158     -0.002417     -0.004081
      3.65579      0.89217      6.62234        -0.001819     -0.000646      0.002969
      4.48375      3.40569      6.93883        -0.002835     -0.000121     -0.000587
     -4.65736     -1.82256      8.16509        -0.003281     -0.000807     -0.000224
     -1.92292     -0.22990      8.19192        -0.003577      0.001629     -0.000069
     -1.90976     -0.27974     11.34502        -0.002349      0.002572     -0.000620
     -0.70523      5.03866      6.39308        -0.003570     -0.000210     -0.001189
     -0.59658      1.93014      6.48782        -0.003403     -0.000515     -0.000475
     -0.56073      1.96615      3.31387        -0.002478      0.000141     -0.000129
      0.68966     -1.93024      8.20363        -0.005825     -0.000183     -0.000459
      0.72007     -1.92549     11.41110        -0.004860     -0.000134     -0.000144
      0.82708     -5.00988      8.30748        -0.004248     -0.000528     -0.001941
      2.02270      0.23503      3.39386        -0.002346     -0.003186     -0.001242
      4.88376      1.87774      6.46673        -0.004425     -0.000384      0.000534
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89637509 eV

  ML energy  without entropy=     -320.89637509  ML energy(sigma->0) =     -320.89637509

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.60043148 E(eV): -.32089638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1973  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32471   -14.16672   -13.88715     0.72042    -0.60270    -0.78626
  in kB     -28.52520   -28.21059   -27.65387     1.43458    -1.20018    -1.56570
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.525     -28.211     -27.654       1.435      -1.200      -1.566
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07830      0.23089      6.51121        -0.002057     -0.002407      0.001366
      0.76386     -3.89243      4.83861         0.021773      0.001389     -0.000169
      1.95282     -3.18478      4.86908         0.021869      0.000701      0.007918
      1.74555     -2.03237      4.86933         0.004492      0.000170      0.000872
     -1.46188      3.44066      8.83950         0.007209      0.000114      0.003117
      2.48841     -3.44180      5.79638         0.003585      0.000914      0.003256
     -1.11407      5.15060      4.83176        -0.003373     -0.001884     -0.000404
     -4.24518     -3.35706      7.81806         0.000053     -0.000094     -0.000229
     -3.39403     -0.84178      7.89026        -0.002418      0.000914      0.001995
     -1.80001      0.17805      9.77800         0.001243      0.001010     -0.000271
     -1.80159      1.37673      2.46365        -0.001270      0.001073     -0.000832
     -1.77877      1.14527      7.32916        -0.002769      0.001229      0.000116
     -0.91698      1.82097      4.89444        -0.002489      0.000763     -0.000179
     -0.78314      3.50648      6.93980         0.002685     -0.000045      0.000070
     -0.78304     -1.31715      7.79878        -0.002471      0.000966     -0.001320
     -0.56738     -1.02537     11.86545        -0.002672     -0.000294      0.000990
     -0.23967     -4.43655      4.75102         0.026924      0.006772     -0.007549
      0.65125     -3.50179      7.71320        -0.003241     -0.000057      0.000230
      0.80166      5.60075      6.64196        -0.003419      0.004017     -0.001566
      0.76831      1.13444      2.91235        -0.002037     -0.001725      0.001607
      0.88470     -1.82247      9.80927        -0.004099      0.000673     -0.000174
      0.85429      1.41297      6.88561        -0.002924     -0.003138     -0.000360
      1.44203     -4.95997      9.80324        -0.004452     -0.001426     -0.000289
      1.89411     -1.21210      7.45703        -0.001875     -0.001535      0.000440
      1.78764     -0.39678      4.86281         0.002908     -0.001314      0.000223
     -2.12481      1.09734     12.19372         0.000183      0.001961     -0.000520
      2.04388     -1.32266     12.15227        -0.001729     -0.001143     -0.000867
     -1.78792      5.87848      7.25203        -0.003608     -0.002830      0.000126
      3.35528      1.15921      3.36287        -0.001155     -0.002406     -0.004066
      3.65575      0.89216      6.62241        -0.001811     -0.000643      0.002960
      4.48369      3.40569      6.93882        -0.002822     -0.000123     -0.000578
     -4.65740     -1.82257      8.16509        -0.003269     -0.000800     -0.000223
     -1.92296     -0.22989      8.19192        -0.003560      0.001619     -0.000066
     -1.90979     -0.27970     11.34501        -0.002339      0.002555     -0.000611
     -0.70528      5.03866      6.39307        -0.003561     -0.000204     -0.001186
     -0.59662      1.93014      6.48781        -0.003397     -0.000508     -0.000475
     -0.56076      1.96615      3.31387        -0.002476      0.000140     -0.000121
      0.68959     -1.93024      8.20363        -0.005807     -0.000184     -0.000459
      0.72001     -1.92549     11.41110        -0.004845     -0.000138     -0.000139
      0.82703     -5.00988      8.30745        -0.004233     -0.000524     -0.001939
      2.02267      0.23499      3.39384        -0.002337     -0.003174     -0.001230
      4.88371      1.87773      6.46673        -0.004408     -0.000382      0.000532
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89644016 eV

  ML energy  without entropy=     -320.89644016  ML energy(sigma->0) =     -320.89644016

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.60203703 E(eV): -.32089644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1974  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32489   -14.16647   -13.88754     0.72048    -0.60217    -0.78659
  in kB     -28.52557   -28.21009   -27.65465     1.43472    -1.19912    -1.56636
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.525     -28.210     -27.655       1.435      -1.199      -1.566
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07827      0.23086      6.51122        -0.002049     -0.002395      0.001365
      0.76446     -3.89239      4.83861         0.021702      0.001382     -0.000184
      1.95342     -3.18476      4.86930         0.021792      0.000701      0.007885
      1.74605     -2.03235      4.86942         0.004475      0.000170      0.000868
     -1.46109      3.44067      8.83984         0.007186      0.000114      0.003106
      2.48880     -3.44170      5.79674         0.003571      0.000911      0.003243
     -1.11414      5.15055      4.83176        -0.003363     -0.001868     -0.000403
     -4.24518     -3.35706      7.81805         0.000053     -0.000093     -0.000220
     -3.39408     -0.84176      7.89030        -0.002409      0.000912      0.001988
     -1.79999      0.17807      9.77799         0.001246      0.000995     -0.000267
     -1.80162      1.37676      2.46364        -0.001261      0.001068     -0.000835
     -1.77883      1.14529      7.32916        -0.002754      0.001227      0.000125
     -0.91703      1.82099      4.89443        -0.002495      0.000758     -0.000177
     -0.78308      3.50648      6.93980         0.002669     -0.000042      0.000066
     -0.78309     -1.31713      7.79876        -0.002463      0.000961     -0.001323
     -0.56743     -1.02537     11.86546        -0.002663     -0.000297      0.000996
     -0.23911     -4.43641      4.75087         0.026841      0.006742     -0.007552
      0.65119     -3.50179      7.71320        -0.003225     -0.000056      0.000222
      0.80159      5.60084      6.64193        -0.003408      0.004001     -0.001557
      0.76827      1.13440      2.91238        -0.002029     -0.001721      0.001613
      0.88462     -1.82245      9.80927        -0.004098      0.000663     -0.000172
      0.85423      1.41290      6.88560        -0.002912     -0.003120     -0.000371
      1.44193     -4.96000      9.80323        -0.004440     -0.001416     -0.000290
      1.89407     -1.21213      7.45704        -0.001868     -0.001522      0.000448
      1.78770     -0.39681      4.86281         0.002903     -0.001314      0.000226
     -2.12481      1.09738     12.19371         0.000182      0.001951     -0.000517
      2.04384     -1.32268     12.15225        -0.001720     -0.001140     -0.000869
     -1.78800      5.87842      7.25203        -0.003596     -0.002817      0.000128
      3.35525      1.15916      3.36278        -0.001152     -0.002395     -0.004052
      3.65571      0.89214      6.62247        -0.001802     -0.000641      0.002952
      4.48363      3.40568      6.93880        -0.002809     -0.000124     -0.000568
     -4.65744     -1.82258      8.16508        -0.003257     -0.000794     -0.000221
     -1.92301     -0.22987      8.19192        -0.003544      0.001608     -0.000063
     -1.90982     -0.27967     11.34501        -0.002328      0.002538     -0.000602
     -0.70532      5.03865      6.39305        -0.003553     -0.000199     -0.001183
     -0.59666      1.93013      6.48781        -0.003391     -0.000502     -0.000475
     -0.56079      1.96616      3.31387        -0.002474      0.000140     -0.000114
      0.68952     -1.93025      8.20362        -0.005789     -0.000186     -0.000459
      0.71995     -1.92549     11.41110        -0.004830     -0.000142     -0.000134
      0.82698     -5.00989      8.30743        -0.004218     -0.000519     -0.001937
      2.02264      0.23495      3.39383        -0.002327     -0.003162     -0.001218
      4.88366      1.87773      6.46674        -0.004390     -0.000381      0.000530
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89650500 eV

  ML energy  without entropy=     -320.89650500  ML energy(sigma->0) =     -320.89650500

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.60364223 E(eV): -.32089651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1975  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32508   -14.16621   -13.88793     0.72055    -0.60165    -0.78693
  in kB     -28.52595   -28.20959   -27.65544     1.43485    -1.19807    -1.56703
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.526     -28.210     -27.655       1.435      -1.198      -1.567
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07824      0.23083      6.51124        -0.002040     -0.002383      0.001363
      0.76506     -3.89235      4.83861         0.021630      0.001376     -0.000199
      1.95402     -3.18474      4.86952         0.021715      0.000702      0.007851
      1.74654     -2.03233      4.86952         0.004459      0.000170      0.000865
     -1.46029      3.44068      8.84019         0.007163      0.000115      0.003096
      2.48920     -3.44160      5.79710         0.003557      0.000908      0.003231
     -1.11421      5.15051      4.83175        -0.003353     -0.001852     -0.000403
     -4.24518     -3.35706      7.81805         0.000053     -0.000092     -0.000211
     -3.39413     -0.84174      7.89034        -0.002399      0.000910      0.001981
     -1.79996      0.17809      9.77799         0.001248      0.000981     -0.000263
     -1.80165      1.37678      2.46362        -0.001252      0.001063     -0.000839
     -1.77889      1.14532      7.32916        -0.002740      0.001225      0.000133
     -0.91708      1.82101      4.89443        -0.002501      0.000752     -0.000175
     -0.78302      3.50648      6.93980         0.002653     -0.000040      0.000062
     -0.78314     -1.31711      7.79873        -0.002454      0.000956     -0.001326
     -0.56749     -1.02538     11.86548        -0.002653     -0.000299      0.001001
     -0.23855     -4.43626      4.75072         0.026758      0.006712     -0.007555
      0.65112     -3.50180      7.71321        -0.003209     -0.000055      0.000214
      0.80152      5.60092      6.64189        -0.003397      0.003985     -0.001549
      0.76823      1.13437      2.91241        -0.002021     -0.001716      0.001619
      0.88454     -1.82244      9.80926        -0.004097      0.000654     -0.000170
      0.85417      1.41284      6.88560        -0.002900     -0.003102     -0.000381
      1.44184     -4.96003      9.80323        -0.004427     -0.001405     -0.000290
      1.89403     -1.21216      7.45704        -0.001862     -0.001509      0.000456
      1.78776     -0.39684      4.86282         0.002898     -0.001314      0.000230
     -2.12480      1.09742     12.19370         0.000180      0.001941     -0.000514
      2.04381     -1.32271     12.15223        -0.001710     -0.001136     -0.000872
     -1.78807      5.87836      7.25203        -0.003584     -0.002804      0.000129
      3.35523      1.15911      3.36270        -0.001149     -0.002384     -0.004037
      3.65568      0.89213      6.62253        -0.001794     -0.000639      0.002943
      4.48358      3.40568      6.93879        -0.002796     -0.000125     -0.000559
     -4.65748     -1.82259      8.16508        -0.003245     -0.000787     -0.000220
     -1.92305     -0.22985      8.19192        -0.003527      0.001598     -0.000059
     -1.90984     -0.27964     11.34500        -0.002318      0.002521     -0.000593
     -0.70536      5.03865      6.39304        -0.003544     -0.000193     -0.001179
     -0.59670      1.93012      6.48780        -0.003384     -0.000496     -0.000475
     -0.56082      1.96616      3.31387        -0.002472      0.000139     -0.000106
      0.68946     -1.93025      8.20362        -0.005771     -0.000187     -0.000459
      0.71990     -1.92549     11.41109        -0.004815     -0.000146     -0.000129
      0.82693     -5.00990      8.30741        -0.004204     -0.000514     -0.001934
      2.02262      0.23492      3.39381        -0.002318     -0.003151     -0.001205
      4.88360      1.87772      6.46675        -0.004373     -0.000379      0.000527
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89656962 eV

  ML energy  without entropy=     -320.89656962  ML energy(sigma->0) =     -320.89656962

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.60524708 E(eV): -.32089657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1976  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32527   -14.16596   -13.88833     0.72062    -0.60112    -0.78726
  in kB     -28.52632   -28.20909   -27.65624     1.43498    -1.19703    -1.56769
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.526     -28.209     -27.656       1.435      -1.197      -1.568
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07822      0.23080      6.51126        -0.002032     -0.002371      0.001361
      0.76566     -3.89231      4.83860         0.021558      0.001370     -0.000214
      1.95463     -3.18472      4.86974         0.021639      0.000701      0.007818
      1.74704     -2.03231      4.86962         0.004443      0.000170      0.000861
     -1.45950      3.44069      8.84053         0.007140      0.000116      0.003086
      2.48960     -3.44150      5.79746         0.003542      0.000905      0.003218
     -1.11428      5.15047      4.83174        -0.003343     -0.001835     -0.000402
     -4.24518     -3.35706      7.81804         0.000052     -0.000092     -0.000201
     -3.39419     -0.84172      7.89038        -0.002390      0.000909      0.001974
     -1.79994      0.17812      9.77798         0.001250      0.000967     -0.000260
     -1.80167      1.37680      2.46360        -0.001244      0.001058     -0.000842
     -1.77895      1.14534      7.32916        -0.002726      0.001222      0.000142
     -0.91713      1.82102      4.89442        -0.002507      0.000747     -0.000174
     -0.78297      3.50648      6.93980         0.002636     -0.000037      0.000058
     -0.78319     -1.31709      7.79871        -0.002446      0.000951     -0.001328
     -0.56754     -1.02538     11.86550        -0.002644     -0.000302      0.001007
     -0.23800     -4.43612      4.75056         0.026676      0.006683     -0.007557
      0.65105     -3.50180      7.71321        -0.003194     -0.000054      0.000207
      0.80145      5.60100      6.64186        -0.003386      0.003969     -0.001541
      0.76819      1.13433      2.91245        -0.002014     -0.001710      0.001625
      0.88445     -1.82242      9.80926        -0.004095      0.000644     -0.000168
      0.85411      1.41277      6.88559        -0.002889     -0.003083     -0.000392
      1.44175     -4.96006      9.80322        -0.004415     -0.001395     -0.000290
      1.89400     -1.21219      7.45705        -0.001855     -0.001497      0.000465
      1.78782     -0.39686      4.86282         0.002894     -0.001314      0.000233
     -2.12480      1.09746     12.19369         0.000179      0.001931     -0.000512
      2.04377     -1.32273     12.15221        -0.001701     -0.001133     -0.000874
     -1.78815      5.87830      7.25203        -0.003572     -0.002792      0.000130
      3.35520      1.15906      3.36261        -0.001146     -0.002372     -0.004022
      3.65564      0.89212      6.62259        -0.001786     -0.000637      0.002934
      4.48352      3.40568      6.93878        -0.002784     -0.000126     -0.000549
     -4.65752     -1.82260      8.16508        -0.003234     -0.000781     -0.000218
     -1.92309     -0.22983      8.19192        -0.003510      0.001588     -0.000056
     -1.90987     -0.27961     11.34499        -0.002308      0.002504     -0.000583
     -0.70540      5.03865      6.39303        -0.003535     -0.000188     -0.001176
     -0.59674      1.93012      6.48780        -0.003378     -0.000490     -0.000475
     -0.56085      1.96616      3.31387        -0.002470      0.000139     -0.000099
      0.68939     -1.93025      8.20361        -0.005753     -0.000188     -0.000459
      0.71984     -1.92549     11.41109        -0.004801     -0.000150     -0.000124
      0.82688     -5.00990      8.30739        -0.004189     -0.000510     -0.001932
      2.02259      0.23488      3.39380        -0.002309     -0.003139     -0.001193
      4.88355      1.87772      6.46675        -0.004356     -0.000377      0.000525
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89663401 eV

  ML energy  without entropy=     -320.89663401  ML energy(sigma->0) =     -320.89663401

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.60685157 E(eV): -.32089663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1977  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32546   -14.16571   -13.88874     0.72068    -0.60059    -0.78759
  in kB     -28.52670   -28.20859   -27.65704     1.43511    -1.19598    -1.56835
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.526     -28.209     -27.657       1.435      -1.196      -1.568
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07819      0.23078      6.51127        -0.002024     -0.002360      0.001360
      0.76626     -3.89227      4.83860         0.021487      0.001364     -0.000229
      1.95523     -3.18470      4.86996         0.021564      0.000701      0.007785
      1.74754     -2.03229      4.86971         0.004427      0.000170      0.000857
     -1.45870      3.44070      8.84088         0.007116      0.000117      0.003077
      2.48999     -3.44140      5.79782         0.003528      0.000902      0.003206
     -1.11435      5.15043      4.83173        -0.003333     -0.001819     -0.000401
     -4.24518     -3.35706      7.81804         0.000052     -0.000091     -0.000192
     -3.39424     -0.84170      7.89042        -0.002380      0.000906      0.001967
     -1.79991      0.17814      9.77798         0.001253      0.000952     -0.000256
     -1.80170      1.37682      2.46359        -0.001235      0.001053     -0.000845
     -1.77900      1.14537      7.32916        -0.002712      0.001220      0.000150
     -0.91718      1.82104      4.89442        -0.002513      0.000741     -0.000172
     -0.78291      3.50648      6.93980         0.002620     -0.000035      0.000053
     -0.78324     -1.31707      7.79868        -0.002437      0.000945     -0.001331
     -0.56760     -1.02539     11.86552        -0.002634     -0.000304      0.001012
     -0.23744     -4.43598      4.75041         0.026592      0.006654     -0.007560
      0.65098     -3.50180      7.71322        -0.003178     -0.000053      0.000199
      0.80138      5.60109      6.64183        -0.003374      0.003953     -0.001532
      0.76814      1.13429      2.91248        -0.002008     -0.001704      0.001630
      0.88437     -1.82241      9.80926        -0.004094      0.000634     -0.000167
      0.85405      1.41271      6.88559        -0.002877     -0.003065     -0.000403
      1.44166     -4.96009      9.80321        -0.004402     -0.001385     -0.000290
      1.89396     -1.21223      7.45706        -0.001848     -0.001484      0.000473
      1.78788     -0.39689      4.86283         0.002889     -0.001315      0.000236
     -2.12479      1.09750     12.19367         0.000178      0.001921     -0.000509
      2.04373     -1.32275     12.15220        -0.001692     -0.001129     -0.000877
     -1.78822      5.87824      7.25204        -0.003560     -0.002779      0.000131
      3.35518      1.15901      3.36253        -0.001143     -0.002361     -0.004007
      3.65560      0.89210      6.62265        -0.001778     -0.000635      0.002925
      4.48346      3.40568      6.93876        -0.002771     -0.000128     -0.000540
     -4.65755     -1.82261      8.16508        -0.003222     -0.000774     -0.000217
     -1.92313     -0.22981      8.19192        -0.003494      0.001577     -0.000053
     -1.90990     -0.27958     11.34498        -0.002298      0.002487     -0.000574
     -0.70544      5.03864      6.39301        -0.003527     -0.000182     -0.001172
     -0.59678      1.93011      6.48779        -0.003371     -0.000484     -0.000475
     -0.56088      1.96616      3.31386        -0.002467      0.000138     -0.000091
      0.68932     -1.93025      8.20361        -0.005735     -0.000189     -0.000459
      0.71978     -1.92550     11.41109        -0.004786     -0.000154     -0.000119
      0.82683     -5.00991      8.30736        -0.004175     -0.000505     -0.001930
      2.02256      0.23484      3.39378        -0.002299     -0.003128     -0.001181
      4.88350      1.87772      6.46676        -0.004339     -0.000375      0.000523
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89669818 eV

  ML energy  without entropy=     -320.89669818  ML energy(sigma->0) =     -320.89669818

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.60845570 E(eV): -.32089670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1978  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32565   -14.16546   -13.88914     0.72074    -0.60007    -0.78792
  in kB     -28.52708   -28.20809   -27.65785     1.43524    -1.19493    -1.56901
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.527     -28.208     -27.658       1.435      -1.195      -1.569
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07817      0.23075      6.51129        -0.002015     -0.002348      0.001359
      0.76686     -3.89223      4.83860         0.021415      0.001358     -0.000244
      1.95583     -3.18468      4.87018         0.021489      0.000701      0.007752
      1.74803     -2.03228      4.86981         0.004411      0.000170      0.000853
     -1.45791      3.44071      8.84122         0.007093      0.000119      0.003067
      2.49039     -3.44130      5.79818         0.003513      0.000899      0.003193
     -1.11442      5.15039      4.83172        -0.003323     -0.001803     -0.000400
     -4.24518     -3.35707      7.81803         0.000052     -0.000091     -0.000184
     -3.39429     -0.84168      7.89046        -0.002371      0.000904      0.001959
     -1.79989      0.17816      9.77797         0.001255      0.000938     -0.000252
     -1.80173      1.37685      2.46357        -0.001226      0.001048     -0.000848
     -1.77906      1.14539      7.32917        -0.002698      0.001217      0.000158
     -0.91723      1.82105      4.89442        -0.002519      0.000736     -0.000171
     -0.78285      3.50647      6.93981         0.002604     -0.000033      0.000049
     -0.78330     -1.31705      7.79865        -0.002429      0.000940     -0.001334
     -0.56766     -1.02539     11.86554        -0.002625     -0.000307      0.001017
     -0.23688     -4.43584      4.75026         0.026509      0.006625     -0.007562
      0.65092     -3.50180      7.71322        -0.003162     -0.000053      0.000192
      0.80131      5.60117      6.64180        -0.003363      0.003937     -0.001524
      0.76810      1.13426      2.91251        -0.002002     -0.001697      0.001636
      0.88429     -1.82239      9.80925        -0.004092      0.000625     -0.000165
      0.85399      1.41264      6.88558        -0.002865     -0.003047     -0.000414
      1.44157     -4.96012      9.80321        -0.004390     -0.001374     -0.000290
      1.89392     -1.21226      7.45707        -0.001842     -0.001471      0.000482
      1.78794     -0.39692      4.86283         0.002884     -0.001315      0.000239
     -2.12479      1.09754     12.19366         0.000177      0.001911     -0.000507
      2.04370     -1.32278     12.15218        -0.001683     -0.001126     -0.000879
     -1.78829      5.87818      7.25204        -0.003548     -0.002767      0.000132
      3.35516      1.15896      3.36245        -0.001139     -0.002349     -0.003992
      3.65556      0.89209      6.62271        -0.001769     -0.000632      0.002916
      4.48340      3.40567      6.93875        -0.002758     -0.000129     -0.000531
     -4.65759     -1.82262      8.16507        -0.003210     -0.000767     -0.000215
     -1.92317     -0.22979      8.19191        -0.003478      0.001567     -0.000051
     -1.90993     -0.27955     11.34498        -0.002288      0.002471     -0.000566
     -0.70548      5.03864      6.39300        -0.003518     -0.000177     -0.001168
     -0.59682      1.93011      6.48778        -0.003365     -0.000478     -0.000475
     -0.56091      1.96616      3.31386        -0.002464      0.000137     -0.000084
      0.68925     -1.93025      8.20360        -0.005717     -0.000190     -0.000459
      0.71973     -1.92550     11.41109        -0.004771     -0.000158     -0.000114
      0.82678     -5.00992      8.30734        -0.004160     -0.000501     -0.001927
      2.02253      0.23480      3.39377        -0.002289     -0.003117     -0.001168
      4.88345      1.87771      6.46676        -0.004322     -0.000374      0.000520
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89676212 eV

  ML energy  without entropy=     -320.89676212  ML energy(sigma->0) =     -320.89676212

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.61005949 E(eV): -.32089676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1979  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32584   -14.16521   -13.88955     0.72080    -0.59954    -0.78825
  in kB     -28.52745   -28.20759   -27.65866     1.43536    -1.19388    -1.56967
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.527     -28.208     -27.659       1.435      -1.194      -1.570
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07814      0.23072      6.51131        -0.002007     -0.002336      0.001357
      0.76746     -3.89220      4.83859         0.021343      0.001352     -0.000258
      1.95644     -3.18467      4.87040         0.021413      0.000701      0.007720
      1.74853     -2.03226      4.86991         0.004396      0.000170      0.000849
     -1.45711      3.44073      8.84156         0.007070      0.000120      0.003056
      2.49079     -3.44120      5.79854         0.003498      0.000896      0.003181
     -1.11449      5.15036      4.83171        -0.003313     -0.001787     -0.000399
     -4.24518     -3.35707      7.81803         0.000051     -0.000091     -0.000175
     -3.39434     -0.84166      7.89050        -0.002362      0.000902      0.001952
     -1.79986      0.17818      9.77796         0.001257      0.000924     -0.000248
     -1.80175      1.37687      2.46355        -0.001217      0.001043     -0.000851
     -1.77912      1.14542      7.32917        -0.002684      0.001214      0.000167
     -0.91728      1.82107      4.89441        -0.002525      0.000730     -0.000169
     -0.78280      3.50647      6.93981         0.002588     -0.000031      0.000045
     -0.78335     -1.31703      7.79862        -0.002420      0.000935     -0.001336
     -0.56771     -1.02540     11.86556        -0.002615     -0.000309      0.001023
     -0.23633     -4.43570      4.75010         0.026425      0.006596     -0.007564
      0.65085     -3.50180      7.71323        -0.003146     -0.000052      0.000184
      0.80124      5.60125      6.64176        -0.003352      0.003920     -0.001516
      0.76806      1.13422      2.91254        -0.001996     -0.001690      0.001642
      0.88420     -1.82238      9.80925        -0.004090      0.000615     -0.000163
      0.85393      1.41258      6.88557        -0.002854     -0.003028     -0.000424
      1.44148     -4.96015      9.80320        -0.004377     -0.001364     -0.000290
      1.89388     -1.21229      7.45708        -0.001835     -0.001458      0.000490
      1.78800     -0.39694      4.86284         0.002879     -0.001315      0.000242
     -2.12479      1.09759     12.19365         0.000175      0.001901     -0.000505
      2.04366     -1.32280     12.15216        -0.001674     -0.001123     -0.000882
     -1.78837      5.87812      7.25204        -0.003536     -0.002755      0.000132
      3.35513      1.15891      3.36236        -0.001136     -0.002338     -0.003977
      3.65553      0.89208      6.62277        -0.001761     -0.000630      0.002908
      4.48334      3.40567      6.93874        -0.002745     -0.000130     -0.000522
     -4.65763     -1.82263      8.16507        -0.003198     -0.000760     -0.000214
     -1.92322     -0.22977      8.19191        -0.003461      0.001557     -0.000048
     -1.90995     -0.27952     11.34497        -0.002277      0.002454     -0.000557
     -0.70553      5.03864      6.39298        -0.003510     -0.000171     -0.001164
     -0.59686      1.93010      6.48778        -0.003358     -0.000472     -0.000475
     -0.56094      1.96616      3.31386        -0.002460      0.000136     -0.000077
      0.68918     -1.93026      8.20360        -0.005699     -0.000191     -0.000459
      0.71967     -1.92550     11.41109        -0.004756     -0.000162     -0.000109
      0.82673     -5.00992      8.30732        -0.004146     -0.000496     -0.001925
      2.02251      0.23477      3.39375        -0.002279     -0.003106     -0.001156
      4.88340      1.87771      6.46677        -0.004305     -0.000372      0.000517
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89682584 eV

  ML energy  without entropy=     -320.89682584  ML energy(sigma->0) =     -320.89682584

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.61166291 E(eV): -.32089683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1980  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32603   -14.16496   -13.88996     0.72087    -0.59902    -0.78858
  in kB     -28.52783   -28.20709   -27.65948     1.43548    -1.19284    -1.57032
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.527     -28.207     -27.659       1.436      -1.193      -1.570
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07812      0.23069      6.51132        -0.001998     -0.002324      0.001356
      0.76806     -3.89216      4.83859         0.021271      0.001347     -0.000273
      1.95704     -3.18465      4.87062         0.021338      0.000701      0.007688
      1.74902     -2.03224      4.87000         0.004380      0.000170      0.000845
     -1.45632      3.44074      8.84191         0.007047      0.000121      0.003045
      2.49118     -3.44110      5.79890         0.003484      0.000893      0.003169
     -1.11456      5.15032      4.83170        -0.003303     -0.001771     -0.000398
     -4.24518     -3.35707      7.81802         0.000051     -0.000090     -0.000166
     -3.39439     -0.84164      7.89055        -0.002352      0.000900      0.001945
     -1.79984      0.17820      9.77796         0.001260      0.000910     -0.000245
     -1.80178      1.37689      2.46354        -0.001208      0.001038     -0.000854
     -1.77918      1.14544      7.32917        -0.002670      0.001212      0.000175
     -0.91733      1.82109      4.89441        -0.002531      0.000725     -0.000167
     -0.78274      3.50647      6.93981         0.002572     -0.000028      0.000040
     -0.78340     -1.31701      7.79860        -0.002411      0.000929     -0.001339
     -0.56777     -1.02541     11.86558        -0.002606     -0.000312      0.001028
     -0.23577     -4.43556      4.74995         0.026341      0.006568     -0.007566
      0.65078     -3.50180      7.71323        -0.003131     -0.000051      0.000177
      0.80117      5.60134      6.64173        -0.003341      0.003904     -0.001508
      0.76802      1.13419      2.91258        -0.001991     -0.001683      0.001647
      0.88412     -1.82236      9.80925        -0.004089      0.000606     -0.000162
      0.85387      1.41251      6.88557        -0.002842     -0.003010     -0.000435
      1.44138     -4.96018      9.80320        -0.004364     -0.001354     -0.000291
      1.89384     -1.21232      7.45709        -0.001828     -0.001445      0.000498
      1.78806     -0.39697      4.86284         0.002874     -0.001315      0.000244
     -2.12478      1.09763     12.19364         0.000174      0.001891     -0.000502
      2.04363     -1.32282     12.15214        -0.001665     -0.001120     -0.000884
     -1.78844      5.87806      7.25204        -0.003524     -0.002742      0.000133
      3.35511      1.15886      3.36228        -0.001133     -0.002327     -0.003962
      3.65549      0.89206      6.62283        -0.001753     -0.000628      0.002899
      4.48328      3.40567      6.93873        -0.002732     -0.000131     -0.000512
     -4.65767     -1.82264      8.16507        -0.003187     -0.000754     -0.000212
     -1.92326     -0.22975      8.19191        -0.003445      0.001546     -0.000045
     -1.90998     -0.27949     11.34496        -0.002267      0.002437     -0.000548
     -0.70557      5.03864      6.39297        -0.003501     -0.000166     -0.001161
     -0.59690      1.93009      6.48777        -0.003352     -0.000465     -0.000475
     -0.56097      1.96617      3.31386        -0.002456      0.000134     -0.000070
      0.68911     -1.93026      8.20359        -0.005681     -0.000192     -0.000459
      0.71961     -1.92550     11.41108        -0.004741     -0.000166     -0.000105
      0.82668     -5.00993      8.30729        -0.004132     -0.000492     -0.001922
      2.02248      0.23473      3.39374        -0.002269     -0.003094     -0.001143
      4.88334      1.87770      6.46678        -0.004289     -0.000370      0.000515
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89688934 eV

  ML energy  without entropy=     -320.89688934  ML energy(sigma->0) =     -320.89688934

      MLFF:  cpu time      0.0099: real time      0.0141
     LOOP+:  cpu time      0.0099: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.61326599 E(eV): -.32089689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1981  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32621   -14.16471   -13.89038     0.72092    -0.59849    -0.78891
  in kB     -28.52820   -28.20660   -27.66031     1.43560    -1.19179    -1.57098
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.528     -28.207     -27.660       1.436      -1.192      -1.571
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07809      0.23066      6.51134        -0.001989     -0.002312      0.001355
      0.76866     -3.89212      4.83859         0.021200      0.001341     -0.000288
      1.95764     -3.18463      4.87083         0.021262      0.000700      0.007656
      1.74952     -2.03222      4.87010         0.004365      0.000170      0.000841
     -1.45552      3.44075      8.84225         0.007024      0.000122      0.003034
      2.49158     -3.44100      5.79926         0.003470      0.000890      0.003158
     -1.11462      5.15028      4.83170        -0.003293     -0.001755     -0.000397
     -4.24518     -3.35707      7.81802         0.000051     -0.000090     -0.000157
     -3.39444     -0.84163      7.89059        -0.002343      0.000898      0.001938
     -1.79981      0.17822      9.77795         0.001262      0.000896     -0.000241
     -1.80181      1.37691      2.46352        -0.001199      0.001033     -0.000857
     -1.77923      1.14547      7.32917        -0.002656      0.001209      0.000183
     -0.91739      1.82110      4.89440        -0.002536      0.000719     -0.000165
     -0.78269      3.50647      6.93981         0.002556     -0.000026      0.000036
     -0.78345     -1.31699      7.79857        -0.002403      0.000924     -0.001342
     -0.56782     -1.02541     11.86560        -0.002596     -0.000314      0.001033
     -0.23522     -4.43542      4.74979         0.026257      0.006540     -0.007568
      0.65072     -3.50180      7.71324        -0.003115     -0.000050      0.000169
      0.80110      5.60142      6.64170        -0.003330      0.003888     -0.001500
      0.76798      1.13415      2.91261        -0.001986     -0.001676      0.001653
      0.88403     -1.82235      9.80924        -0.004087      0.000596     -0.000160
      0.85380      1.41245      6.88556        -0.002831     -0.002992     -0.000445
      1.44129     -4.96021      9.80319        -0.004352     -0.001344     -0.000291
      1.89380     -1.21235      7.45710        -0.001821     -0.001433      0.000506
      1.78812     -0.39700      4.86284         0.002870     -0.001315      0.000247
     -2.12478      1.09767     12.19363         0.000173      0.001882     -0.000500
      2.04359     -1.32285     12.15213        -0.001656     -0.001117     -0.000887
     -1.78852      5.87801      7.25205        -0.003512     -0.002730      0.000134
      3.35509      1.15881      3.36219        -0.001130     -0.002316     -0.003948
      3.65545      0.89205      6.62289        -0.001745     -0.000626      0.002890
      4.48322      3.40567      6.93872        -0.002720     -0.000133     -0.000503
     -4.65771     -1.82265      8.16506        -0.003175     -0.000747     -0.000211
     -1.92330     -0.22973      8.19191        -0.003429      0.001536     -0.000042
     -1.91001     -0.27946     11.34495        -0.002257      0.002420     -0.000539
     -0.70561      5.03863      6.39296        -0.003493     -0.000161     -0.001157
     -0.59694      1.93009      6.48777        -0.003346     -0.000459     -0.000475
     -0.56100      1.96617      3.31386        -0.002453      0.000133     -0.000063
      0.68905     -1.93026      8.20359        -0.005663     -0.000193     -0.000459
      0.71955     -1.92550     11.41108        -0.004726     -0.000170     -0.000100
      0.82663     -5.00993      8.30727        -0.004117     -0.000488     -0.001920
      2.02245      0.23469      3.39373        -0.002259     -0.003083     -0.001131
      4.88329      1.87770      6.46678        -0.004271     -0.000368      0.000512
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89695261 eV

  ML energy  without entropy=     -320.89695261  ML energy(sigma->0) =     -320.89695261

      MLFF:  cpu time      0.0103: real time      0.0127
     LOOP+:  cpu time      0.0103: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.61486871 E(eV): -.32089695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1982  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32640   -14.16447   -13.89080     0.72098    -0.59797    -0.78924
  in kB     -28.52857   -28.20611   -27.66114     1.43571    -1.19075    -1.57163
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.528     -28.206     -27.661       1.436      -1.191      -1.572
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07807      0.23063      6.51136        -0.001981     -0.002300      0.001353
      0.76926     -3.89208      4.83858         0.021128      0.001336     -0.000302
      1.95824     -3.18461      4.87105         0.021187      0.000700      0.007624
      1.75002     -2.03220      4.87019         0.004349      0.000170      0.000836
     -1.45473      3.44076      8.84259         0.007001      0.000123      0.003023
      2.49197     -3.44090      5.79962         0.003455      0.000887      0.003146
     -1.11469      5.15024      4.83169        -0.003283     -0.001739     -0.000396
     -4.24517     -3.35707      7.81801         0.000050     -0.000090     -0.000148
     -3.39449     -0.84161      7.89063        -0.002333      0.000896      0.001931
     -1.79978      0.17824      9.77795         0.001264      0.000881     -0.000237
     -1.80183      1.37693      2.46350        -0.001190      0.001028     -0.000860
     -1.77929      1.14549      7.32918        -0.002642      0.001206      0.000191
     -0.91744      1.82112      4.89440        -0.002542      0.000714     -0.000164
     -0.78263      3.50647      6.93981         0.002540     -0.000024      0.000031
     -0.78350     -1.31697      7.79854        -0.002394      0.000919     -0.001344
     -0.56788     -1.02542     11.86563        -0.002587     -0.000317      0.001038
     -0.23466     -4.43528      4.74963         0.026173      0.006512     -0.007569
      0.65065     -3.50180      7.71324        -0.003099     -0.000049      0.000162
      0.80103      5.60150      6.64167        -0.003319      0.003871     -0.001492
      0.76793      1.13412      2.91264        -0.001980     -0.001668      0.001658
      0.88395     -1.82234      9.80924        -0.004085      0.000587     -0.000158
      0.85374      1.41238      6.88555        -0.002819     -0.002973     -0.000456
      1.44120     -4.96024      9.80318        -0.004339     -0.001334     -0.000291
      1.89376     -1.21239      7.45711        -0.001814     -0.001420      0.000514
      1.78818     -0.39702      4.86285         0.002865     -0.001315      0.000250
     -2.12477      1.09771     12.19362         0.000171      0.001872     -0.000497
      2.04356     -1.32287     12.15211        -0.001648     -0.001113     -0.000889
     -1.78859      5.87795      7.25205        -0.003500     -0.002718      0.000135
      3.35506      1.15876      3.36211        -0.001127     -0.002305     -0.003933
      3.65541      0.89204      6.62296        -0.001737     -0.000624      0.002881
      4.48317      3.40566      6.93870        -0.002707     -0.000134     -0.000494
     -4.65775     -1.82266      8.16506        -0.003163     -0.000741     -0.000210
     -1.92334     -0.22971      8.19191        -0.003412      0.001526     -0.000039
     -1.91004     -0.27943     11.34495        -0.002247      0.002403     -0.000531
     -0.70565      5.03863      6.39294        -0.003484     -0.000156     -0.001153
     -0.59698      1.93008      6.48776        -0.003339     -0.000454     -0.000476
     -0.56102      1.96617      3.31386        -0.002449      0.000132     -0.000056
      0.68898     -1.93026      8.20358        -0.005645     -0.000194     -0.000459
      0.71950     -1.92550     11.41108        -0.004711     -0.000174     -0.000095
      0.82658     -5.00994      8.30725        -0.004103     -0.000483     -0.001918
      2.02242      0.23465      3.39371        -0.002248     -0.003072     -0.001118
      4.88324      1.87769      6.46679        -0.004254     -0.000367      0.000510
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89701566 eV

  ML energy  without entropy=     -320.89701566  ML energy(sigma->0) =     -320.89701566

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.61647108 E(eV): -.32089702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1983  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32659   -14.16422   -13.89122     0.72104    -0.59744    -0.78957
  in kB     -28.52895   -28.20561   -27.66198     1.43583    -1.18971    -1.57229
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.529     -28.206     -27.662       1.436      -1.190      -1.572
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07804      0.23060      6.51137        -0.001972     -0.002288      0.001352
      0.76986     -3.89204      4.83858         0.021056      0.001331     -0.000317
      1.95884     -3.18459      4.87127         0.021111      0.000700      0.007592
      1.75051     -2.03218      4.87029         0.004334      0.000169      0.000832
     -1.45393      3.44078      8.84294         0.006979      0.000124      0.003012
      2.49236     -3.44079      5.79998         0.003441      0.000884      0.003135
     -1.11476      5.15020      4.83168        -0.003273     -0.001723     -0.000395
     -4.24517     -3.35708      7.81801         0.000050     -0.000089     -0.000139
     -3.39454     -0.84159      7.89067        -0.002324      0.000893      0.001923
     -1.79976      0.17826      9.77794         0.001266      0.000867     -0.000233
     -1.80186      1.37696      2.46348        -0.001182      0.001022     -0.000863
     -1.77935      1.14552      7.32918        -0.002629      0.001203      0.000199
     -0.91749      1.82113      4.89440        -0.002548      0.000708     -0.000162
     -0.78258      3.50647      6.93981         0.002524     -0.000022      0.000027
     -0.78355     -1.31695      7.79852        -0.002386      0.000914     -0.001347
     -0.56793     -1.02542     11.86565        -0.002578     -0.000319      0.001043
     -0.23410     -4.43514      4.74948         0.026088      0.006485     -0.007571
      0.65058     -3.50181      7.71325        -0.003083     -0.000049      0.000155
      0.80096      5.60158      6.64163        -0.003309      0.003855     -0.001484
      0.76789      1.13408      2.91268        -0.001974     -0.001661      0.001664
      0.88386     -1.82232      9.80924        -0.004083      0.000578     -0.000156
      0.85368      1.41232      6.88554        -0.002807     -0.002955     -0.000466
      1.44111     -4.96027      9.80318        -0.004326     -0.001324     -0.000292
      1.89372     -1.21242      7.45712        -0.001808     -0.001407      0.000522
      1.78824     -0.39705      4.86285         0.002860     -0.001314      0.000252
     -2.12477      1.09775     12.19361         0.000170      0.001862     -0.000495
      2.04352     -1.32290     12.15209        -0.001639     -0.001110     -0.000892
     -1.78867      5.87789      7.25205        -0.003488     -0.002705      0.000137
      3.35504      1.15871      3.36203        -0.001124     -0.002294     -0.003918
      3.65538      0.89202      6.62302        -0.001729     -0.000622      0.002872
      4.48311      3.40566      6.93869        -0.002694     -0.000135     -0.000485
     -4.65779     -1.82267      8.16506        -0.003151     -0.000735     -0.000208
     -1.92338     -0.22969      8.19191        -0.003396      0.001515     -0.000037
     -1.91006     -0.27940     11.34494        -0.002237      0.002386     -0.000522
     -0.70569      5.03863      6.39293        -0.003475     -0.000151     -0.001150
     -0.59702      1.93008      6.48776        -0.003333     -0.000448     -0.000476
     -0.56105      1.96617      3.31386        -0.002445      0.000131     -0.000049
      0.68891     -1.93027      8.20357        -0.005627     -0.000195     -0.000459
      0.71944     -1.92551     11.41108        -0.004696     -0.000178     -0.000090
      0.82653     -5.00995      8.30723        -0.004088     -0.000479     -0.001915
      2.02240      0.23462      3.39370        -0.002238     -0.003061     -0.001106
      4.88319      1.87769      6.46680        -0.004237     -0.000365      0.000507
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89707849 eV

  ML energy  without entropy=     -320.89707849  ML energy(sigma->0) =     -320.89707849

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.61807310 E(eV): -.32089708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1984  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32678   -14.16397   -13.89165     0.72109    -0.59692    -0.78990
  in kB     -28.52932   -28.20512   -27.66283     1.43594    -1.18866    -1.57294
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.529     -28.205     -27.663       1.436      -1.189      -1.573
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07802      0.23057      6.51139        -0.001964     -0.002276      0.001351
      0.77046     -3.89200      4.83857         0.020984      0.001326     -0.000331
      1.95945     -3.18457      4.87149         0.021037      0.000699      0.007560
      1.75101     -2.03216      4.87038         0.004319      0.000169      0.000828
     -1.45314      3.44079      8.84328         0.006956      0.000125      0.003002
      2.49276     -3.44069      5.80033         0.003427      0.000882      0.003123
     -1.11483      5.15016      4.83167        -0.003263     -0.001707     -0.000393
     -4.24517     -3.35708      7.81800         0.000049     -0.000088     -0.000131
     -3.39459     -0.84157      7.89071        -0.002315      0.000891      0.001916
     -1.79973      0.17828      9.77794         0.001268      0.000853     -0.000230
     -1.80188      1.37698      2.46347        -0.001173      0.001017     -0.000866
     -1.77940      1.14554      7.32918        -0.002615      0.001201      0.000208
     -0.91754      1.82115      4.89439        -0.002554      0.000702     -0.000160
     -0.78252      3.50647      6.93981         0.002508     -0.000020      0.000023
     -0.78360     -1.31693      7.79849        -0.002377      0.000908     -0.001349
     -0.56799     -1.02543     11.86567        -0.002568     -0.000321      0.001048
     -0.23355     -4.43500      4.74932         0.026004      0.006458     -0.007572
      0.65052     -3.50181      7.71325        -0.003068     -0.000048      0.000147
      0.80088      5.60167      6.64160        -0.003298      0.003838     -0.001476
      0.76785      1.13404      2.91271        -0.001968     -0.001655      0.001669
      0.88378     -1.82231      9.80923        -0.004081      0.000568     -0.000155
      0.85362      1.41225      6.88553        -0.002796     -0.002937     -0.000476
      1.44102     -4.96030      9.80317        -0.004314     -0.001314     -0.000292
      1.89368     -1.21245      7.45712        -0.001801     -0.001394      0.000530
      1.78830     -0.39708      4.86286         0.002855     -0.001314      0.000254
     -2.12477      1.09779     12.19360         0.000169      0.001852     -0.000493
      2.04348     -1.32292     12.15207        -0.001630     -0.001107     -0.000894
     -1.78874      5.87783      7.25205        -0.003476     -0.002693      0.000138
      3.35501      1.15866      3.36194        -0.001121     -0.002282     -0.003903
      3.65534      0.89201      6.62308        -0.001721     -0.000621      0.002864
      4.48305      3.40566      6.93868        -0.002682     -0.000136     -0.000476
     -4.65782     -1.82268      8.16506        -0.003140     -0.000728     -0.000207
     -1.92343     -0.22967      8.19191        -0.003380      0.001505     -0.000034
     -1.91009     -0.27937     11.34493        -0.002227      0.002369     -0.000514
     -0.70574      5.03863      6.39291        -0.003467     -0.000146     -0.001146
     -0.59706      1.93007      6.48775        -0.003327     -0.000442     -0.000476
     -0.56108      1.96617      3.31385        -0.002442      0.000129     -0.000043
      0.68884     -1.93027      8.20357        -0.005609     -0.000196     -0.000459
      0.71938     -1.92551     11.41108        -0.004682     -0.000182     -0.000085
      0.82648     -5.00995      8.30720        -0.004073     -0.000474     -0.001912
      2.02237      0.23458      3.39368        -0.002228     -0.003049     -0.001094
      4.88314      1.87768      6.46680        -0.004220     -0.000363      0.000505
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89714110 eV

  ML energy  without entropy=     -320.89714110  ML energy(sigma->0) =     -320.89714110

      MLFF:  cpu time      0.0102: real time      0.0355
     LOOP+:  cpu time      0.0102: real time      0.0355

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.61967477 E(eV): -.32089714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1985  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32696   -14.16372   -13.89208     0.72115    -0.59640    -0.79022
  in kB     -28.52969   -28.20463   -27.66369     1.43604    -1.18762    -1.57359
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.529     -28.205     -27.664       1.436      -1.188      -1.574
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07799      0.23054      6.51141        -0.001955     -0.002264      0.001350
      0.77106     -3.89197      4.83856         0.020912      0.001321     -0.000346
      1.96005     -3.18455      4.87170         0.020962      0.000698      0.007528
      1.75150     -2.03214      4.87048         0.004303      0.000169      0.000824
     -1.45234      3.44080      8.84363         0.006932      0.000126      0.002992
      2.49315     -3.44059      5.80069         0.003412      0.000879      0.003111
     -1.11490      5.15012      4.83166        -0.003253     -0.001692     -0.000392
     -4.24517     -3.35708      7.81800         0.000049     -0.000088     -0.000122
     -3.39464     -0.84155      7.89075        -0.002305      0.000889      0.001909
     -1.79971      0.17830      9.77793         0.001270      0.000839     -0.000226
     -1.80191      1.37700      2.46345        -0.001165      0.001012     -0.000869
     -1.77946      1.14557      7.32918        -0.002601      0.001198      0.000216
     -0.91759      1.82116      4.89439        -0.002559      0.000697     -0.000158
     -0.78247      3.50647      6.93981         0.002492     -0.000018      0.000018
     -0.78365     -1.31691      7.79846        -0.002368      0.000903     -0.001352
     -0.56804     -1.02544     11.86569        -0.002559     -0.000324      0.001053
     -0.23299     -4.43486      4.74916         0.025919      0.006431     -0.007573
      0.65045     -3.50181      7.71326        -0.003052     -0.000047      0.000140
      0.80081      5.60175      6.64157        -0.003287      0.003822     -0.001468
      0.76781      1.13401      2.91274        -0.001962     -0.001648      0.001675
      0.88369     -1.82230      9.80923        -0.004079      0.000559     -0.000153
      0.85356      1.41219      6.88553        -0.002784     -0.002919     -0.000486
      1.44092     -4.96033      9.80317        -0.004301     -0.001304     -0.000293
      1.89365     -1.21248      7.45713        -0.001794     -0.001382      0.000538
      1.78836     -0.39711      4.86286         0.002851     -0.001314      0.000257
     -2.12476      1.09783     12.19359         0.000167      0.001843     -0.000490
      2.04345     -1.32294     12.15205        -0.001621     -0.001104     -0.000897
     -1.78882      5.87777      7.25206        -0.003464     -0.002680      0.000139
      3.35499      1.15861      3.36186        -0.001118     -0.002271     -0.003888
      3.65530      0.89200      6.62314        -0.001713     -0.000619      0.002855
      4.48299      3.40566      6.93867        -0.002669     -0.000138     -0.000467
     -4.65786     -1.82269      8.16505        -0.003128     -0.000722     -0.000206
     -1.92347     -0.22966      8.19191        -0.003364      0.001495     -0.000031
     -1.91012     -0.27934     11.34493        -0.002217      0.002352     -0.000505
     -0.70578      5.03863      6.39290        -0.003458     -0.000141     -0.001143
     -0.59710      1.93006      6.48775        -0.003321     -0.000436     -0.000476
     -0.56111      1.96617      3.31385        -0.002438      0.000128     -0.000036
      0.68877     -1.93027      8.20356        -0.005591     -0.000197     -0.000459
      0.71933     -1.92551     11.41108        -0.004667     -0.000186     -0.000080
      0.82643     -5.00996      8.30718        -0.004059     -0.000470     -0.001910
      2.02234      0.23454      3.39367        -0.002218     -0.003037     -0.001082
      4.88308      1.87768      6.46681        -0.004202     -0.000362      0.000502
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89720348 eV

  ML energy  without entropy=     -320.89720348  ML energy(sigma->0) =     -320.89720348

      MLFF:  cpu time      0.0104: real time      0.0141
     LOOP+:  cpu time      0.0104: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.62127609 E(eV): -.32089720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1986  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32715   -14.16348   -13.89251     0.72120    -0.59587    -0.79055
  in kB     -28.53007   -28.20414   -27.66456     1.43615    -1.18658    -1.57425
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.530     -28.204     -27.665       1.436      -1.187      -1.574
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07797      0.23051      6.51143        -0.001947     -0.002252      0.001348
      0.77166     -3.89193      4.83856         0.020840      0.001317     -0.000360
      1.96065     -3.18453      4.87192         0.020888      0.000697      0.007496
      1.75199     -2.03212      4.87057         0.004288      0.000169      0.000820
     -1.45155      3.44081      8.84397         0.006909      0.000127      0.002982
      2.49355     -3.44049      5.80105         0.003398      0.000877      0.003099
     -1.11497      5.15009      4.83165        -0.003243     -0.001676     -0.000391
     -4.24517     -3.35708      7.81800         0.000049     -0.000087     -0.000113
     -3.39468     -0.84153      7.89079        -0.002296      0.000886      0.001901
     -1.79968      0.17832      9.77793         0.001272      0.000826     -0.000222
     -1.80193      1.37702      2.46343        -0.001156      0.001007     -0.000872
     -1.77952      1.14560      7.32919        -0.002587      0.001195      0.000223
     -0.91765      1.82118      4.89439        -0.002565      0.000691     -0.000156
     -0.78241      3.50647      6.93982         0.002476     -0.000016      0.000014
     -0.78370     -1.31689      7.79843        -0.002360      0.000898     -0.001354
     -0.56810     -1.02544     11.86571        -0.002549     -0.000326      0.001058
     -0.23243     -4.43472      4.74900         0.025834      0.006405     -0.007574
      0.65038     -3.50181      7.71326        -0.003036     -0.000047      0.000133
      0.80074      5.60183      6.64154        -0.003275      0.003805     -0.001460
      0.76777      1.13397      2.91278        -0.001955     -0.001642      0.001680
      0.88361     -1.82228      9.80923        -0.004077      0.000550     -0.000152
      0.85350      1.41212      6.88552        -0.002772     -0.002901     -0.000496
      1.44083     -4.96036      9.80316        -0.004288     -0.001294     -0.000293
      1.89361     -1.21251      7.45714        -0.001787     -0.001369      0.000546
      1.78842     -0.39713      4.86287         0.002846     -0.001314      0.000259
     -2.12476      1.09787     12.19358         0.000166      0.001833     -0.000488
      2.04341     -1.32297     12.15203        -0.001612     -0.001101     -0.000899
     -1.78889      5.87771      7.25206        -0.003452     -0.002668      0.000141
      3.35497      1.15856      3.36177        -0.001115     -0.002260     -0.003873
      3.65527      0.89198      6.62320        -0.001705     -0.000617      0.002846
      4.48293      3.40565      6.93866        -0.002656     -0.000139     -0.000458
     -4.65790     -1.82270      8.16505        -0.003116     -0.000716     -0.000204
     -1.92351     -0.22964      8.19191        -0.003348      0.001484     -0.000029
     -1.91015     -0.27931     11.34492        -0.002207      0.002336     -0.000497
     -0.70582      5.03862      6.39289        -0.003449     -0.000136     -0.001140
     -0.59714      1.93006      6.48774        -0.003314     -0.000431     -0.000477
     -0.56114      1.96618      3.31385        -0.002435      0.000127     -0.000029
      0.68870     -1.93027      8.20356        -0.005573     -0.000198     -0.000458
      0.71927     -1.92551     11.41108        -0.004652     -0.000190     -0.000076
      0.82638     -5.00996      8.30716        -0.004044     -0.000465     -0.001907
      2.02231      0.23451      3.39365        -0.002208     -0.003025     -0.001070
      4.88303      1.87768      6.46681        -0.004185     -0.000360      0.000500
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89726564 eV

  ML energy  without entropy=     -320.89726564  ML energy(sigma->0) =     -320.89726564

      MLFF:  cpu time      0.0101: real time      0.0151
     LOOP+:  cpu time      0.0101: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.62287706 E(eV): -.32089727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1987  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32734   -14.16323   -13.89295     0.72125    -0.59535    -0.79088
  in kB     -28.53044   -28.20365   -27.66543     1.43625    -1.18554    -1.57490
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.530     -28.204     -27.665       1.436      -1.186      -1.575
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07794      0.23048      6.51144        -0.001939     -0.002241      0.001347
      0.77226     -3.89189      4.83855         0.020768      0.001312     -0.000374
      1.96125     -3.18451      4.87214         0.020814      0.000696      0.007465
      1.75249     -2.03210      4.87067         0.004273      0.000168      0.000816
     -1.45076      3.44083      8.84431         0.006887      0.000128      0.002972
      2.49394     -3.44039      5.80141         0.003383      0.000874      0.003088
     -1.11504      5.15005      4.83165        -0.003233     -0.001660     -0.000390
     -4.24517     -3.35708      7.81799         0.000048     -0.000086     -0.000105
     -3.39473     -0.84151      7.89083        -0.002286      0.000884      0.001894
     -1.79965      0.17834      9.77792         0.001274      0.000812     -0.000219
     -1.80196      1.37704      2.46341        -0.001148      0.001002     -0.000875
     -1.77957      1.14562      7.32919        -0.002573      0.001192      0.000231
     -0.91770      1.82120      4.89438        -0.002571      0.000685     -0.000154
     -0.78236      3.50647      6.93982         0.002460     -0.000014      0.000010
     -0.78375     -1.31687      7.79840        -0.002351      0.000892     -0.001357
     -0.56815     -1.02545     11.86573        -0.002540     -0.000328      0.001063
     -0.23188     -4.43458      4.74884         0.025750      0.006380     -0.007575
      0.65032     -3.50181      7.71326        -0.003020     -0.000046      0.000126
      0.80067      5.60192      6.64151        -0.003264      0.003789     -0.001452
      0.76772      1.13394      2.91281        -0.001948     -0.001636      0.001686
      0.88352     -1.82227      9.80922        -0.004075      0.000541     -0.000150
      0.85344      1.41206      6.88551        -0.002760     -0.002883     -0.000506
      1.44074     -4.96039      9.80315        -0.004275     -0.001284     -0.000294
      1.89357     -1.21254      7.45716        -0.001780     -0.001356      0.000554
      1.78848     -0.39716      4.86287         0.002841     -0.001313      0.000261
     -2.12476      1.09791     12.19357         0.000164      0.001823     -0.000486
      2.04338     -1.32299     12.15202        -0.001603     -0.001098     -0.000901
     -1.78897      5.87766      7.25206        -0.003440     -0.002655      0.000142
      3.35494      1.15851      3.36169        -0.001112     -0.002249     -0.003859
      3.65523      0.89197      6.62326        -0.001697     -0.000615      0.002837
      4.48288      3.40565      6.93865        -0.002644     -0.000140     -0.000450
     -4.65794     -1.82271      8.16505        -0.003105     -0.000711     -0.000202
     -1.92355     -0.22962      8.19191        -0.003331      0.001474     -0.000026
     -1.91017     -0.27928     11.34491        -0.002197      0.002319     -0.000489
     -0.70586      5.03862      6.39287        -0.003440     -0.000131     -0.001136
     -0.59718      1.93005      6.48773        -0.003308     -0.000425     -0.000477
     -0.56117      1.96618      3.31385        -0.002432      0.000126     -0.000022
      0.68863     -1.93027      8.20355        -0.005555     -0.000199     -0.000458
      0.71921     -1.92551     11.41107        -0.004637     -0.000194     -0.000071
      0.82633     -5.00997      8.30713        -0.004030     -0.000461     -0.001905
      2.02229      0.23447      3.39364        -0.002198     -0.003013     -0.001058
      4.88298      1.87767      6.46682        -0.004168     -0.000358      0.000497
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89732758 eV

  ML energy  without entropy=     -320.89732758  ML energy(sigma->0) =     -320.89732758

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.62447768 E(eV): -.32089733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1988  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32753   -14.16299   -13.89339     0.72130    -0.59483    -0.79120
  in kB     -28.53081   -28.20316   -27.66631     1.43635    -1.18449    -1.57555
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.530     -28.203     -27.666       1.436      -1.184      -1.576
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07792      0.23045      6.51146        -0.001930     -0.002229      0.001345
      0.77286     -3.89185      4.83854         0.020696      0.001308     -0.000388
      1.96185     -3.18449      4.87235         0.020739      0.000695      0.007433
      1.75298     -2.03209      4.87077         0.004257      0.000168      0.000812
     -1.44996      3.44084      8.84466         0.006864      0.000128      0.002962
      2.49433     -3.44029      5.80176         0.003369      0.000872      0.003076
     -1.11511      5.15001      4.83164        -0.003223     -0.001645     -0.000389
     -4.24517     -3.35709      7.81799         0.000048     -0.000085     -0.000096
     -3.39478     -0.84149      7.89088        -0.002277      0.000882      0.001887
     -1.79963      0.17836      9.77792         0.001276      0.000798     -0.000215
     -1.80199      1.37707      2.46340        -0.001139      0.000997     -0.000878
     -1.77963      1.14565      7.32919        -0.002560      0.001189      0.000239
     -0.91775      1.82121      4.89438        -0.002576      0.000680     -0.000152
     -0.78230      3.50647      6.93982         0.002444     -0.000012      0.000006
     -0.78381     -1.31685      7.79838        -0.002343      0.000887     -0.001359
     -0.56821     -1.02546     11.86575        -0.002531     -0.000331      0.001068
     -0.23132     -4.43444      4.74868         0.025665      0.006354     -0.007575
      0.65025     -3.50181      7.71327        -0.003005     -0.000045      0.000119
      0.80060      5.60200      6.64147        -0.003253      0.003772     -0.001444
      0.76768      1.13390      2.91285        -0.001941     -0.001629      0.001691
      0.88343     -1.82226      9.80922        -0.004073      0.000531     -0.000148
      0.85338      1.41200      6.88550        -0.002749     -0.002865     -0.000516
      1.44065     -4.96042      9.80315        -0.004263     -0.001274     -0.000294
      1.89353     -1.21257      7.45717        -0.001774     -0.001344      0.000562
      1.78854     -0.39719      4.86288         0.002837     -0.001313      0.000264
     -2.12475      1.09795     12.19356         0.000163      0.001814     -0.000483
      2.04334     -1.32301     12.15200        -0.001595     -0.001095     -0.000904
     -1.78904      5.87760      7.25207        -0.003429     -0.002643      0.000143
      3.35492      1.15846      3.36161        -0.001109     -0.002238     -0.003844
      3.65519      0.89196      6.62332        -0.001689     -0.000613      0.002828
      4.48282      3.40565      6.93864        -0.002631     -0.000142     -0.000441
     -4.65798     -1.82272      8.16505        -0.003093     -0.000705     -0.000201
     -1.92359     -0.22960      8.19191        -0.003315      0.001464     -0.000024
     -1.91020     -0.27925     11.34491        -0.002187      0.002302     -0.000480
     -0.70590      5.03862      6.39286        -0.003432     -0.000126     -0.001133
     -0.59722      1.93005      6.48773        -0.003302     -0.000420     -0.000477
     -0.56120      1.96618      3.31385        -0.002428      0.000125     -0.000015
      0.68857     -1.93028      8.20355        -0.005537     -0.000200     -0.000458
      0.71916     -1.92552     11.41107        -0.004622     -0.000198     -0.000066
      0.82628     -5.00998      8.30711        -0.004015     -0.000457     -0.001902
      2.02226      0.23443      3.39363        -0.002188     -0.003001     -0.001046
      4.88293      1.87767      6.46683        -0.004150     -0.000357      0.000495
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89738930 eV

  ML energy  without entropy=     -320.89738930  ML energy(sigma->0) =     -320.89738930

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.62607795 E(eV): -.32089739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1989  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32771   -14.16274   -13.89383     0.72135    -0.59430    -0.79153
  in kB     -28.53119   -28.20267   -27.66719     1.43644    -1.18346    -1.57619
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.531     -28.203     -27.667       1.436      -1.183      -1.576
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07789      0.23042      6.51148        -0.001922     -0.002217      0.001344
      0.77345     -3.89181      4.83853         0.020624      0.001303     -0.000403
      1.96245     -3.18447      4.87257         0.020664      0.000695      0.007401
      1.75348     -2.03207      4.87086         0.004242      0.000168      0.000809
     -1.44917      3.44086      8.84500         0.006841      0.000129      0.002952
      2.49472     -3.44019      5.80212         0.003355      0.000869      0.003064
     -1.11518      5.14997      4.83163        -0.003213     -0.001630     -0.000388
     -4.24517     -3.35709      7.81799         0.000047     -0.000084     -0.000088
     -3.39483     -0.84147      7.89092        -0.002268      0.000879      0.001879
     -1.79960      0.17838      9.77791         0.001278      0.000784     -0.000212
     -1.80201      1.37709      2.46338        -0.001131      0.000992     -0.000881
     -1.77969      1.14567      7.32920        -0.002546      0.001186      0.000247
     -0.91781      1.82123      4.89438        -0.002582      0.000674     -0.000151
     -0.78225      3.50647      6.93982         0.002428     -0.000010      0.000002
     -0.78386     -1.31683      7.79835        -0.002334      0.000882     -0.001361
     -0.56826     -1.02546     11.86577        -0.002521     -0.000333      0.001073
     -0.23076     -4.43431      4.74852         0.025580      0.006329     -0.007576
      0.65018     -3.50181      7.71327        -0.002989     -0.000045      0.000112
      0.80053      5.60208      6.64144        -0.003242      0.003756     -0.001436
      0.76764      1.13387      2.91288        -0.001934     -0.001623      0.001696
      0.88335     -1.82224      9.80922        -0.004071      0.000522     -0.000147
      0.85332      1.41193      6.88549        -0.002737     -0.002848     -0.000526
      1.44055     -4.96044      9.80314        -0.004250     -0.001264     -0.000295
      1.89349     -1.21260      7.45718        -0.001767     -0.001331      0.000570
      1.78860     -0.39722      4.86288         0.002832     -0.001312      0.000266
     -2.12475      1.09799     12.19355         0.000162      0.001804     -0.000481
      2.04331     -1.32304     12.15198        -0.001586     -0.001092     -0.000906
     -1.78911      5.87754      7.25207        -0.003417     -0.002630      0.000144
      3.35489      1.15842      3.36152        -0.001105     -0.002227     -0.003829
      3.65515      0.89194      6.62338        -0.001681     -0.000611      0.002820
      4.48276      3.40564      6.93863        -0.002619     -0.000143     -0.000432
     -4.65802     -1.82273      8.16504        -0.003082     -0.000699     -0.000199
     -1.92363     -0.22958      8.19191        -0.003299      0.001453     -0.000021
     -1.91023     -0.27922     11.34490        -0.002177      0.002285     -0.000472
     -0.70595      5.03862      6.39284        -0.003423     -0.000121     -0.001129
     -0.59726      1.93004      6.48772        -0.003295     -0.000415     -0.000477
     -0.56123      1.96618      3.31385        -0.002425      0.000124     -0.000008
      0.68850     -1.93028      8.20354        -0.005518     -0.000201     -0.000458
      0.71910     -1.92552     11.41107        -0.004607     -0.000202     -0.000062
      0.82623     -5.00998      8.30709        -0.004001     -0.000452     -0.001900
      2.02223      0.23439      3.39361        -0.002179     -0.002989     -0.001035
      4.88288      1.87766      6.46683        -0.004133     -0.000356      0.000492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89745079 eV

  ML energy  without entropy=     -320.89745079  ML energy(sigma->0) =     -320.89745079

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.62767787 E(eV): -.32089745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1990  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32790   -14.16247   -13.89427     0.72139    -0.59377    -0.79186
  in kB     -28.53156   -28.20214   -27.66806     1.43653    -1.18239    -1.57685
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.531     -28.202     -27.668       1.437      -1.182      -1.577
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07787      0.23039      6.51149        -0.001914     -0.002206      0.001342
      0.77405     -3.89178      4.83853         0.020552      0.001299     -0.000417
      1.96305     -3.18445      4.87279         0.020589      0.000694      0.007370
      1.75397     -2.03205      4.87096         0.004226      0.000168      0.000805
     -1.44837      3.44087      8.84534         0.006819      0.000129      0.002941
      2.49512     -3.44009      5.80248         0.003341      0.000867      0.003053
     -1.11525      5.14994      4.83162        -0.003203     -0.001614     -0.000387
     -4.24517     -3.35709      7.81798         0.000046     -0.000084     -0.000079
     -3.39488     -0.84145      7.89096        -0.002258      0.000877      0.001872
     -1.79957      0.17840      9.77790         0.001280      0.000770     -0.000208
     -1.80204      1.37711      2.46336        -0.001122      0.000986     -0.000884
     -1.77974      1.14570      7.32920        -0.002532      0.001183      0.000255
     -0.91786      1.82124      4.89437        -0.002587      0.000668     -0.000149
     -0.78220      3.50646      6.93982         0.002413     -0.000008     -0.000003
     -0.78391     -1.31681      7.79832        -0.002326      0.000876     -0.001364
     -0.56832     -1.02547     11.86580        -0.002512     -0.000335      0.001078
     -0.23021     -4.43417      4.74836         0.025495      0.006305     -0.007576
      0.65012     -3.50181      7.71328        -0.002973     -0.000044      0.000104
      0.80046      5.60216      6.64141        -0.003232      0.003743     -0.001426
      0.76760      1.13383      2.91292        -0.001927     -0.001617      0.001701
      0.88326     -1.82223      9.80921        -0.004069      0.000513     -0.000145
      0.85326      1.41187      6.88548        -0.002726     -0.002830     -0.000536
      1.44046     -4.96047      9.80314        -0.004237     -0.001254     -0.000295
      1.89345     -1.21263      7.45719        -0.001760     -0.001319      0.000578
      1.78866     -0.39724      4.86289         0.002827     -0.001312      0.000269
     -2.12475      1.09803     12.19354         0.000160      0.001794     -0.000479
      2.04327     -1.32306     12.15196        -0.001577     -0.001089     -0.000908
     -1.78919      5.87748      7.25207        -0.003404     -0.002621      0.000143
      3.35487      1.15837      3.36144        -0.001102     -0.002215     -0.003814
      3.65512      0.89193      6.62345        -0.001673     -0.000609      0.002811
      4.48270      3.40564      6.93862        -0.002606     -0.000144     -0.000423
     -4.65805     -1.82273      8.16504        -0.003070     -0.000692     -0.000197
     -1.92368     -0.22956      8.19191        -0.003283      0.001443     -0.000018
     -1.91026     -0.27919     11.34489        -0.002168      0.002268     -0.000464
     -0.70599      5.03862      6.39283        -0.003415     -0.000116     -0.001126
     -0.59730      1.93004      6.48772        -0.003289     -0.000410     -0.000477
     -0.56126      1.96618      3.31385        -0.002422      0.000123     -0.000001
      0.68843     -1.93028      8.20354        -0.005500     -0.000201     -0.000458
      0.71904     -1.92552     11.41107        -0.004593     -0.000206     -0.000057
      0.82618     -5.00999      8.30706        -0.003986     -0.000448     -0.001897
      2.02220      0.23436      3.39360        -0.002169     -0.002977     -0.001023
      4.88283      1.87766      6.46684        -0.004116     -0.000354      0.000490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89751207 eV

  ML energy  without entropy=     -320.89751207  ML energy(sigma->0) =     -320.89751207

      MLFF:  cpu time      0.0103: real time      0.0182
     LOOP+:  cpu time      0.0103: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.62927744 E(eV): -.32089751E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1991  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32809   -14.16223   -13.89472     0.72144    -0.59325    -0.79218
  in kB     -28.53193   -28.20165   -27.66896     1.43661    -1.18135    -1.57749
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.532     -28.202     -27.669       1.437      -1.181      -1.577
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07784      0.23036      6.51151        -0.001905     -0.002194      0.001340
      0.77465     -3.89174      4.83852         0.020481      0.001295     -0.000430
      1.96365     -3.18443      4.87300         0.020514      0.000693      0.007338
      1.75446     -2.03203      4.87105         0.004211      0.000168      0.000801
     -1.44758      3.44088      8.84568         0.006797      0.000129      0.002931
      2.49551     -3.43999      5.80284         0.003327      0.000864      0.003041
     -1.11532      5.14990      4.83161        -0.003193     -0.001599     -0.000386
     -4.24516     -3.35709      7.81798         0.000046     -0.000084     -0.000071
     -3.39493     -0.84144      7.89100        -0.002249      0.000874      0.001865
     -1.79955      0.17842      9.77790         0.001282      0.000756     -0.000205
     -1.80206      1.37713      2.46334        -0.001113      0.000981     -0.000887
     -1.77980      1.14572      7.32921        -0.002519      0.001181      0.000262
     -0.91792      1.82126      4.89437        -0.002592      0.000662     -0.000148
     -0.78214      3.50646      6.93982         0.002397     -0.000006     -0.000007
     -0.78396     -1.31679      7.79829        -0.002317      0.000871     -0.001366
     -0.56837     -1.02548     11.86582        -0.002503     -0.000338      0.001082
     -0.22965     -4.43403      4.74820         0.025410      0.006281     -0.007576
      0.65005     -3.50181      7.71328        -0.002958     -0.000043      0.000097
      0.80039      5.60224      6.64138        -0.003220      0.003726     -0.001418
      0.76756      1.13380      2.91295        -0.001920     -0.001610      0.001706
      0.88317     -1.82222      9.80921        -0.004067      0.000504     -0.000143
      0.85320      1.41181      6.88547        -0.002714     -0.002812     -0.000546
      1.44037     -4.96050      9.80313        -0.004224     -0.001245     -0.000295
      1.89341     -1.21266      7.45720        -0.001753     -0.001307      0.000586
      1.78872     -0.39727      4.86289         0.002822     -0.001311      0.000271
     -2.12474      1.09807     12.19352         0.000159      0.001784     -0.000477
      2.04324     -1.32309     12.15194        -0.001568     -0.001086     -0.000910
     -1.78926      5.87742      7.25207        -0.003392     -0.002609      0.000145
      3.35485      1.15832      3.36135        -0.001099     -0.002204     -0.003800
      3.65508      0.89192      6.62351        -0.001664     -0.000607      0.002802
      4.48265      3.40564      6.93860        -0.002593     -0.000145     -0.000415
     -4.65809     -1.82274      8.16504        -0.003059     -0.000686     -0.000196
     -1.92372     -0.22954      8.19191        -0.003267      0.001432     -0.000016
     -1.91028     -0.27917     11.34489        -0.002158      0.002252     -0.000455
     -0.70603      5.03861      6.39282        -0.003406     -0.000111     -0.001122
     -0.59734      1.93003      6.48771        -0.003283     -0.000404     -0.000477
     -0.56129      1.96618      3.31385        -0.002418      0.000122      0.000006
      0.68836     -1.93028      8.20353        -0.005482     -0.000202     -0.000458
      0.71898     -1.92552     11.41107        -0.004578     -0.000210     -0.000053
      0.82613     -5.00999      8.30704        -0.003972     -0.000444     -0.001895
      2.02218      0.23432      3.39359        -0.002159     -0.002966     -0.001011
      4.88277      1.87765      6.46685        -0.004099     -0.000353      0.000487
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89757312 eV

  ML energy  without entropy=     -320.89757312  ML energy(sigma->0) =     -320.89757312

      MLFF:  cpu time      0.0103: real time      0.0203
     LOOP+:  cpu time      0.0103: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.63087667 E(eV): -.32089757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1992  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32827   -14.16199   -13.89518     0.72148    -0.59273    -0.79251
  in kB     -28.53230   -28.20117   -27.66986     1.43670    -1.18032    -1.57814
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.532     -28.201     -27.670       1.437      -1.180      -1.578
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07782      0.23034      6.51153        -0.001897     -0.002183      0.001339
      0.77525     -3.89170      4.83851         0.020409      0.001291     -0.000444
      1.96425     -3.18441      4.87322         0.020440      0.000693      0.007307
      1.75496     -2.03201      4.87114         0.004195      0.000167      0.000797
     -1.44678      3.44090      8.84603         0.006774      0.000130      0.002921
      2.49590     -3.43989      5.80319         0.003312      0.000861      0.003030
     -1.11539      5.14986      4.83160        -0.003182     -0.001584     -0.000385
     -4.24516     -3.35709      7.81798         0.000045     -0.000083     -0.000062
     -3.39498     -0.84142      7.89104        -0.002240      0.000872      0.001857
     -1.79952      0.17844      9.77790         0.001284      0.000743     -0.000202
     -1.80209      1.37715      2.46332        -0.001105      0.000976     -0.000889
     -1.77986      1.14575      7.32921        -0.002505      0.001178      0.000270
     -0.91797      1.82127      4.89437        -0.002598      0.000656     -0.000146
     -0.78209      3.50646      6.93982         0.002381     -0.000004     -0.000011
     -0.78401     -1.31677      7.79826        -0.002309      0.000866     -0.001368
     -0.56843     -1.02548     11.86584        -0.002493     -0.000340      0.001087
     -0.22909     -4.43389      4.74804         0.025324      0.006257     -0.007576
      0.64999     -3.50182      7.71328        -0.002942     -0.000042      0.000090
      0.80032      5.60233      6.64135        -0.003209      0.003710     -0.001410
      0.76751      1.13376      2.91299        -0.001914     -0.001604      0.001711
      0.88309     -1.82221      9.80921        -0.004064      0.000495     -0.000142
      0.85314      1.41174      6.88546        -0.002703     -0.002794     -0.000556
      1.44028     -4.96053      9.80312        -0.004211     -0.001235     -0.000295
      1.89338     -1.21269      7.45721        -0.001747     -0.001294      0.000594
      1.78879     -0.39730      4.86290         0.002818     -0.001311      0.000274
     -2.12474      1.09811     12.19351         0.000157      0.001775     -0.000475
      2.04320     -1.32311     12.15192        -0.001559     -0.001083     -0.000913
     -1.78934      5.87737      7.25208        -0.003380     -0.002596      0.000146
      3.35482      1.15827      3.36127        -0.001096     -0.002193     -0.003785
      3.65504      0.89190      6.62357        -0.001656     -0.000605      0.002793
      4.48259      3.40564      6.93859        -0.002581     -0.000147     -0.000406
     -4.65813     -1.82275      8.16504        -0.003047     -0.000680     -0.000194
     -1.92376     -0.22953      8.19191        -0.003252      0.001422     -0.000013
     -1.91031     -0.27914     11.34488        -0.002148      0.002235     -0.000447
     -0.70607      5.03861      6.39280        -0.003397     -0.000107     -0.001118
     -0.59738      1.93003      6.48770        -0.003276     -0.000399     -0.000477
     -0.56132      1.96619      3.31385        -0.002415      0.000120      0.000013
      0.68829     -1.93029      8.20352        -0.005464     -0.000203     -0.000458
      0.71893     -1.92552     11.41107        -0.004563     -0.000213     -0.000048
      0.82608     -5.01000      8.30702        -0.003957     -0.000440     -0.001892
      2.02215      0.23428      3.39357        -0.002148     -0.002954     -0.001000
      4.88272      1.87765      6.46685        -0.004082     -0.000351      0.000484
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89763395 eV

  ML energy  without entropy=     -320.89763395  ML energy(sigma->0) =     -320.89763395

      MLFF:  cpu time      0.0106: real time      0.0145
     LOOP+:  cpu time      0.0106: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.63247555 E(eV): -.32089763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1993  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32846   -14.16174   -13.89564     0.72152    -0.59221    -0.79283
  in kB     -28.53268   -28.20068   -27.67078     1.43679    -1.17928    -1.57878
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.532     -28.201     -27.671       1.437      -1.179      -1.579
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07779      0.23031      6.51155        -0.001889     -0.002171      0.001337
      0.77585     -3.89166      4.83850         0.020337      0.001286     -0.000457
      1.96485     -3.18439      4.87343         0.020365      0.000692      0.007275
      1.75545     -2.03199      4.87124         0.004180      0.000167      0.000794
     -1.44599      3.44091      8.84637         0.006752      0.000130      0.002911
      2.49629     -3.43979      5.80355         0.003298      0.000859      0.003018
     -1.11546      5.14983      4.83160        -0.003172     -0.001568     -0.000384
     -4.24516     -3.35710      7.81797         0.000045     -0.000083     -0.000054
     -3.39503     -0.84140      7.89108        -0.002230      0.000869      0.001850
     -1.79949      0.17845      9.77789         0.001285      0.000729     -0.000198
     -1.80211      1.37717      2.46330        -0.001096      0.000971     -0.000892
     -1.77991      1.14577      7.32922        -0.002491      0.001175      0.000278
     -0.91803      1.82129      4.89436        -0.002603      0.000650     -0.000145
     -0.78203      3.50646      6.93982         0.002365     -0.000002     -0.000015
     -0.78406     -1.31675      7.79823        -0.002300      0.000860     -0.001371
     -0.56848     -1.02549     11.86586        -0.002484     -0.000342      0.001092
     -0.22854     -4.43375      4.74788         0.025239      0.006233     -0.007576
      0.64992     -3.50182      7.71329        -0.002926     -0.000041      0.000084
      0.80025      5.60241      6.64132        -0.003198      0.003693     -0.001402
      0.76747      1.13373      2.91303        -0.001908     -0.001597      0.001716
      0.88300     -1.82219      9.80920        -0.004062      0.000486     -0.000140
      0.85308      1.41168      6.88545        -0.002691     -0.002776     -0.000565
      1.44018     -4.96056      9.80312        -0.004198     -0.001225     -0.000296
      1.89334     -1.21272      7.45722        -0.001740     -0.001282      0.000602
      1.78885     -0.39733      4.86291         0.002813     -0.001310      0.000276
     -2.12473      1.09815     12.19350         0.000156      0.001765     -0.000472
      2.04317     -1.32313     12.15190        -0.001551     -0.001080     -0.000915
     -1.78941      5.87731      7.25208        -0.003369     -0.002583      0.000148
      3.35480      1.15822      3.36119        -0.001092     -0.002181     -0.003771
      3.65501      0.89189      6.62363        -0.001648     -0.000603      0.002784
      4.48253      3.40563      6.93858        -0.002568     -0.000148     -0.000398
     -4.65817     -1.82276      8.16503        -0.003036     -0.000674     -0.000192
     -1.92380     -0.22951      8.19191        -0.003236      0.001412     -0.000011
     -1.91034     -0.27911     11.34487        -0.002138      0.002219     -0.000439
     -0.70612      5.03861      6.39279        -0.003388     -0.000102     -0.001115
     -0.59742      1.93002      6.48770        -0.003270     -0.000394     -0.000478
     -0.56135      1.96619      3.31385        -0.002411      0.000119      0.000019
      0.68822     -1.93029      8.20352        -0.005446     -0.000204     -0.000458
      0.71887     -1.92553     11.41107        -0.004548     -0.000217     -0.000044
      0.82603     -5.01001      8.30699        -0.003942     -0.000435     -0.001890
      2.02212      0.23424      3.39356        -0.002138     -0.002943     -0.000988
      4.88267      1.87764      6.46686        -0.004064     -0.000350      0.000482
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89769457 eV

  ML energy  without entropy=     -320.89769457  ML energy(sigma->0) =     -320.89769457

      MLFF:  cpu time      0.0116: real time      0.0123
     LOOP+:  cpu time      0.0116: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.63407408 E(eV): -.32089769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1994  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32865   -14.16150   -13.89610     0.72156    -0.59169    -0.79315
  in kB     -28.53305   -28.20020   -27.67170     1.43687    -1.17825    -1.57943
  external pressure =      -28.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.13 kB
  Total+kin.   -28.533     -28.200     -27.672       1.437      -1.178      -1.579
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07777      0.23028      6.51156        -0.001880     -0.002160      0.001335
      0.77645     -3.89162      4.83849         0.020266      0.001282     -0.000471
      1.96545     -3.18437      4.87365         0.020291      0.000692      0.007244
      1.75594     -2.03197      4.87133         0.004164      0.000167      0.000790
     -1.44520      3.44093      8.84671         0.006729      0.000130      0.002902
      2.49668     -3.43969      5.80391         0.003284      0.000856      0.003006
     -1.11553      5.14979      4.83159        -0.003162     -0.001553     -0.000383
     -4.24516     -3.35710      7.81797         0.000044     -0.000083     -0.000046
     -3.39508     -0.84138      7.89112        -0.002221      0.000866      0.001843
     -1.79947      0.17847      9.77789         0.001287      0.000715     -0.000195
     -1.80214      1.37720      2.46328        -0.001087      0.000966     -0.000895
     -1.77997      1.14580      7.32922        -0.002478      0.001172      0.000285
     -0.91808      1.82130      4.89436        -0.002608      0.000645     -0.000143
     -0.78198      3.50646      6.93982         0.002350     -0.000000     -0.000019
     -0.78411     -1.31673      7.79820        -0.002292      0.000855     -0.001373
     -0.56854     -1.02550     11.86589        -0.002474     -0.000344      0.001096
     -0.22798     -4.43361      4.74771         0.025153      0.006210     -0.007576
      0.64986     -3.50182      7.71329        -0.002910     -0.000041      0.000077
      0.80018      5.60249      6.64128        -0.003188      0.003676     -0.001394
      0.76743      1.13369      2.91306        -0.001902     -0.001590      0.001721
      0.88291     -1.82218      9.80920        -0.004060      0.000477     -0.000138
      0.85302      1.41162      6.88544        -0.002680     -0.002759     -0.000575
      1.44009     -4.96059      9.80311        -0.004185     -0.001216     -0.000296
      1.89330     -1.21275      7.45723        -0.001733     -0.001270      0.000609
      1.78891     -0.39736      4.86291         0.002808     -0.001310      0.000279
     -2.12473      1.09819     12.19349         0.000154      0.001755     -0.000470
      2.04313     -1.32316     12.15188        -0.001542     -0.001077     -0.000917
     -1.78949      5.87725      7.25208        -0.003357     -0.002570      0.000150
      3.35477      1.15817      3.36110        -0.001089     -0.002170     -0.003756
      3.65497      0.89188      6.62369        -0.001640     -0.000601      0.002776
      4.48247      3.40563      6.93857        -0.002556     -0.000150     -0.000389
     -4.65821     -1.82277      8.16503        -0.003025     -0.000668     -0.000191
     -1.92384     -0.22949      8.19191        -0.003220      0.001401     -0.000008
     -1.91036     -0.27908     11.34487        -0.002128      0.002202     -0.000431
     -0.70616      5.03861      6.39277        -0.003379     -0.000097     -0.001111
     -0.59746      1.93001      6.48769        -0.003263     -0.000389     -0.000478
     -0.56138      1.96619      3.31385        -0.002408      0.000118      0.000026
      0.68816     -1.93029      8.20351        -0.005428     -0.000205     -0.000457
      0.71881     -1.92553     11.41107        -0.004533     -0.000221     -0.000039
      0.82599     -5.01001      8.30697        -0.003928     -0.000431     -0.001887
      2.02210      0.23421      3.39355        -0.002128     -0.002932     -0.000977
      4.88262      1.87764      6.46686        -0.004047     -0.000349      0.000479
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89775496 eV

  ML energy  without entropy=     -320.89775496  ML energy(sigma->0) =     -320.89775496

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.63567227 E(eV): -.32089775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1995  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32883   -14.16126   -13.89656     0.72160    -0.59117    -0.79347
  in kB     -28.53342   -28.19972   -27.67262     1.43695    -1.17722    -1.58007
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.533     -28.200     -27.673       1.437      -1.177      -1.580
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07774      0.23025      6.51158        -0.001872     -0.002148      0.001333
      0.77704     -3.89159      4.83848         0.020194      0.001278     -0.000484
      1.96605     -3.18435      4.87386         0.020217      0.000691      0.007213
      1.75643     -2.03195      4.87143         0.004149      0.000167      0.000786
     -1.44440      3.44094      8.84706         0.006707      0.000131      0.002892
      2.49707     -3.43959      5.80426         0.003270      0.000853      0.002995
     -1.11560      5.14975      4.83158        -0.003152     -0.001538     -0.000382
     -4.24516     -3.35710      7.81797         0.000043     -0.000083     -0.000037
     -3.39513     -0.84136      7.89116        -0.002212      0.000864      0.001835
     -1.79944      0.17849      9.77788         0.001289      0.000702     -0.000191
     -1.80216      1.37722      2.46327        -0.001079      0.000961     -0.000898
     -1.78002      1.14583      7.32923        -0.002465      0.001169      0.000293
     -0.91814      1.82132      4.89436        -0.002613      0.000639     -0.000142
     -0.78193      3.50646      6.93982         0.002334      0.000001     -0.000024
     -0.78416     -1.31672      7.79817        -0.002283      0.000850     -0.001375
     -0.56859     -1.02550     11.86591        -0.002465     -0.000347      0.001101
     -0.22742     -4.43347      4.74755         0.025068      0.006187     -0.007576
      0.64979     -3.50182      7.71329        -0.002895     -0.000040      0.000070
      0.80011      5.60257      6.64125        -0.003177      0.003659     -0.001387
      0.76739      1.13365      2.91310        -0.001895     -0.001584      0.001726
      0.88282     -1.82217      9.80920        -0.004057      0.000468     -0.000137
      0.85296      1.41156      6.88543        -0.002668     -0.002741     -0.000584
      1.44000     -4.96061      9.80310        -0.004172     -0.001206     -0.000296
      1.89326     -1.21278      7.45724        -0.001726     -0.001258      0.000617
      1.78897     -0.39739      4.86292         0.002804     -0.001309      0.000281
     -2.12473      1.09823     12.19348         0.000153      0.001746     -0.000468
      2.04310     -1.32318     12.15186        -0.001533     -0.001074     -0.000919
     -1.78956      5.87719      7.25209        -0.003345     -0.002557      0.000152
      3.35475      1.15812      3.36102        -0.001086     -0.002159     -0.003741
      3.65493      0.89186      6.62375        -0.001632     -0.000599      0.002767
      4.48242      3.40563      6.93856        -0.002543     -0.000151     -0.000381
     -4.65825     -1.82278      8.16503        -0.003013     -0.000662     -0.000189
     -1.92388     -0.22947      8.19190        -0.003204      0.001391     -0.000006
     -1.91039     -0.27905     11.34486        -0.002119      0.002186     -0.000423
     -0.70620      5.03861      6.39276        -0.003371     -0.000093     -0.001108
     -0.59750      1.93001      6.48769        -0.003257     -0.000384     -0.000478
     -0.56141      1.96619      3.31385        -0.002404      0.000116      0.000032
      0.68809     -1.93029      8.20351        -0.005410     -0.000206     -0.000457
      0.71876     -1.92553     11.41107        -0.004518     -0.000225     -0.000035
      0.82594     -5.01002      8.30695        -0.003913     -0.000427     -0.001884
      2.02207      0.23417      3.39353        -0.002117     -0.002920     -0.000966
      4.88257      1.87764      6.46687        -0.004030     -0.000348      0.000476
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89781513 eV

  ML energy  without entropy=     -320.89781513  ML energy(sigma->0) =     -320.89781513

      MLFF:  cpu time      0.0119: real time      0.0123
     LOOP+:  cpu time      0.0119: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.63727011 E(eV): -.32089782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1996  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32902   -14.16102   -13.89703     0.72164    -0.59065    -0.79380
  in kB     -28.53379   -28.19923   -27.67355     1.43703    -1.17619    -1.58071
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.533     -28.199     -27.674       1.437      -1.176      -1.581
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07772      0.23022      6.51160        -0.001864     -0.002137      0.001331
      0.77764     -3.89155      4.83847         0.020123      0.001274     -0.000497
      1.96665     -3.18433      4.87408         0.020144      0.000691      0.007182
      1.75693     -2.03193      4.87152         0.004133      0.000167      0.000782
     -1.44361      3.44095      8.84740         0.006684      0.000131      0.002882
      2.49746     -3.43948      5.80462         0.003255      0.000851      0.002983
     -1.11567      5.14972      4.83157        -0.003142     -0.001523     -0.000380
     -4.24516     -3.35710      7.81797         0.000043     -0.000082     -0.000029
     -3.39518     -0.84134      7.89120        -0.002203      0.000861      0.001828
     -1.79941      0.17851      9.77788         0.001290      0.000688     -0.000188
     -1.80219      1.37724      2.46325        -0.001070      0.000955     -0.000901
     -1.78008      1.14585      7.32923        -0.002451      0.001166      0.000300
     -0.91819      1.82133      4.89435        -0.002618      0.000633     -0.000140
     -0.78187      3.50646      6.93982         0.002318      0.000003     -0.000028
     -0.78421     -1.31670      7.79814        -0.002275      0.000844     -0.001377
     -0.56865     -1.02551     11.86593        -0.002456     -0.000349      0.001105
     -0.22687     -4.43334      4.74739         0.024982      0.006165     -0.007575
      0.64973     -3.50182      7.71329        -0.002879     -0.000039      0.000063
      0.80004      5.60265      6.64122        -0.003166      0.003642     -0.001379
      0.76735      1.13362      2.91313        -0.001889     -0.001577      0.001730
      0.88273     -1.82216      9.80919        -0.004055      0.000460     -0.000135
      0.85290      1.41149      6.88542        -0.002657     -0.002724     -0.000594
      1.43991     -4.96064      9.80310        -0.004159     -0.001197     -0.000297
      1.89322     -1.21281      7.45726        -0.001719     -0.001245      0.000624
      1.78903     -0.39741      4.86292         0.002799     -0.001309      0.000283
     -2.12472      1.09827     12.19347         0.000151      0.001736     -0.000466
      2.04306     -1.32320     12.15184        -0.001525     -0.001071     -0.000921
     -1.78964      5.87714      7.25209        -0.003333     -0.002544      0.000153
      3.35473      1.15807      3.36094        -0.001083     -0.002148     -0.003727
      3.65490      0.89185      6.62381        -0.001624     -0.000597      0.002758
      4.48236      3.40562      6.93856        -0.002531     -0.000152     -0.000372
     -4.65828     -1.82279      8.16503        -0.003002     -0.000656     -0.000188
     -1.92392     -0.22945      8.19190        -0.003188      0.001380     -0.000004
     -1.91042     -0.27902     11.34486        -0.002109      0.002169     -0.000415
     -0.70624      5.03861      6.39275        -0.003362     -0.000088     -0.001104
     -0.59754      1.93000      6.48768        -0.003250     -0.000379     -0.000478
     -0.56144      1.96619      3.31385        -0.002400      0.000115      0.000039
      0.68802     -1.93030      8.20350        -0.005392     -0.000207     -0.000457
      0.71870     -1.92553     11.41107        -0.004504     -0.000229     -0.000030
      0.82589     -5.01002      8.30692        -0.003898     -0.000422     -0.001882
      2.02204      0.23413      3.39352        -0.002107     -0.002909     -0.000954
      4.88252      1.87763      6.46688        -0.004013     -0.000346      0.000474
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89787508 eV

  ML energy  without entropy=     -320.89787508  ML energy(sigma->0) =     -320.89787508

      MLFF:  cpu time      0.0102: real time      0.0152
     LOOP+:  cpu time      0.0102: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.63886760 E(eV): -.32089788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1997  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32921   -14.16077   -13.89750     0.72168    -0.59014    -0.79412
  in kB     -28.53416   -28.19875   -27.67449     1.43710    -1.17516    -1.58135
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.534     -28.199     -27.674       1.437      -1.175      -1.581
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07769      0.23019      6.51161        -0.001855     -0.002125      0.001329
      0.77824     -3.89151      4.83845         0.020051      0.001270     -0.000510
      1.96725     -3.18431      4.87429         0.020070      0.000691      0.007151
      1.75742     -2.03191      4.87162         0.004118      0.000167      0.000778
     -1.44281      3.44097      8.84774         0.006662      0.000132      0.002873
      2.49785     -3.43938      5.80497         0.003241      0.000848      0.002972
     -1.11574      5.14968      4.83156        -0.003132     -0.001508     -0.000379
     -4.24516     -3.35710      7.81797         0.000042     -0.000082     -0.000021
     -3.39523     -0.84132      7.89124        -0.002193      0.000859      0.001821
     -1.79938      0.17852      9.77787         0.001292      0.000674     -0.000185
     -1.80221      1.37726      2.46323        -0.001062      0.000950     -0.000904
     -1.78013      1.14588      7.32924        -0.002438      0.001162      0.000308
     -0.91825      1.82135      4.89435        -0.002623      0.000627     -0.000138
     -0.78182      3.50646      6.93982         0.002302      0.000005     -0.000032
     -0.78426     -1.31668      7.79811        -0.002266      0.000839     -0.001380
     -0.56870     -1.02552     11.86596        -0.002447     -0.000351      0.001110
     -0.22631     -4.43320      4.74722         0.024896      0.006143     -0.007574
      0.64966     -3.50182      7.71330        -0.002863     -0.000038      0.000056
      0.79997      5.60274      6.64119        -0.003154      0.003625     -0.001371
      0.76730      1.13358      2.91317        -0.001883     -0.001570      0.001735
      0.88265     -1.82215      9.80919        -0.004052      0.000451     -0.000134
      0.85285      1.41143      6.88541        -0.002645     -0.002706     -0.000603
      1.43982     -4.96067      9.80309        -0.004146     -0.001187     -0.000297
      1.89318     -1.21284      7.45727        -0.001713     -0.001233      0.000632
      1.78909     -0.39744      4.86293         0.002794     -0.001308      0.000286
     -2.12472      1.09830     12.19346         0.000150      0.001726     -0.000464
      2.04303     -1.32323     12.15182        -0.001516     -0.001068     -0.000923
     -1.78971      5.87708      7.25209        -0.003321     -0.002532      0.000154
      3.35470      1.15803      3.36085        -0.001080     -0.002136     -0.003712
      3.65486      0.89184      6.62388        -0.001616     -0.000596      0.002749
      4.48230      3.40562      6.93855        -0.002519     -0.000154     -0.000364
     -4.65832     -1.82280      8.16502        -0.002991     -0.000651     -0.000186
     -1.92396     -0.22944      8.19190        -0.003172      0.001370     -0.000001
     -1.91045     -0.27899     11.34485        -0.002099      0.002153     -0.000407
     -0.70629      5.03860      6.39273        -0.003354     -0.000084     -0.001100
     -0.59758      1.93000      6.48768        -0.003244     -0.000374     -0.000479
     -0.56147      1.96619      3.31385        -0.002396      0.000113      0.000045
      0.68795     -1.93030      8.20350        -0.005374     -0.000208     -0.000457
      0.71864     -1.92554     11.41106        -0.004489     -0.000233     -0.000026
      0.82584     -5.01003      8.30690        -0.003883     -0.000418     -0.001879
      2.02201      0.23410      3.39351        -0.002097     -0.002897     -0.000943
      4.88247      1.87763      6.46688        -0.003995     -0.000345      0.000471
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89793481 eV

  ML energy  without entropy=     -320.89793481  ML energy(sigma->0) =     -320.89793481

      MLFF:  cpu time      0.0100: real time      0.0306
     LOOP+:  cpu time      0.0100: real time      0.0306

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.64046475 E(eV): -.32089793E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1998  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32939   -14.16053   -13.89798     0.72172    -0.58962    -0.79444
  in kB     -28.53453   -28.19827   -27.67544     1.43718    -1.17413    -1.58199
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.534     -28.198     -27.675       1.437      -1.174      -1.582
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07767      0.23016      6.51163        -0.001847     -0.002114      0.001327
      0.77884     -3.89147      4.83844         0.019980      0.001266     -0.000523
      1.96785     -3.18429      4.87451         0.019995      0.000690      0.007120
      1.75791     -2.03189      4.87171         0.004103      0.000166      0.000774
     -1.44202      3.44098      8.84808         0.006640      0.000132      0.002863
      2.49824     -3.43928      5.80533         0.003227      0.000845      0.002961
     -1.11581      5.14965      4.83155        -0.003122     -0.001493     -0.000378
     -4.24516     -3.35710      7.81796         0.000041     -0.000081     -0.000013
     -3.39528     -0.84130      7.89129        -0.002184      0.000856      0.001813
     -1.79935      0.17854      9.77787         0.001293      0.000661     -0.000181
     -1.80224      1.37728      2.46321        -0.001053      0.000945     -0.000906
     -1.78019      1.14590      7.32924        -0.002424      0.001159      0.000315
     -0.91830      1.82136      4.89435        -0.002628      0.000621     -0.000137
     -0.78177      3.50646      6.93982         0.002287      0.000007     -0.000036
     -0.78431     -1.31666      7.79808        -0.002258      0.000834     -0.001382
     -0.56876     -1.02553     11.86598        -0.002437     -0.000353      0.001114
     -0.22575     -4.43306      4.74706         0.024810      0.006121     -0.007574
      0.64960     -3.50182      7.71330        -0.002847     -0.000038      0.000050
      0.79990      5.60282      6.64116        -0.003143      0.003609     -0.001364
      0.76726      1.13355      2.91321        -0.001877     -0.001564      0.001739
      0.88256     -1.82214      9.80919        -0.004050      0.000442     -0.000132
      0.85279      1.41137      6.88539        -0.002634     -0.002689     -0.000613
      1.43972     -4.96070      9.80309        -0.004133     -0.001178     -0.000298
      1.89314     -1.21287      7.45728        -0.001706     -0.001221      0.000639
      1.78915     -0.39747      4.86293         0.002790     -0.001307      0.000288
     -2.12472      1.09834     12.19345         0.000148      0.001717     -0.000462
      2.04299     -1.32325     12.15180        -0.001508     -0.001065     -0.000925
     -1.78978      5.87702      7.25210        -0.003309     -0.002520      0.000156
      3.35468      1.15798      3.36077        -0.001076     -0.002125     -0.003698
      3.65482      0.89182      6.62394        -0.001608     -0.000594      0.002740
      4.48225      3.40562      6.93854        -0.002506     -0.000155     -0.000356
     -4.65836     -1.82280      8.16502        -0.002979     -0.000645     -0.000185
     -1.92400     -0.22942      8.19190        -0.003157      0.001360      0.000001
     -1.91047     -0.27897     11.34484        -0.002090      0.002136     -0.000399
     -0.70633      5.03860      6.39272        -0.003345     -0.000079     -0.001096
     -0.59763      1.92999      6.48767        -0.003238     -0.000370     -0.000479
     -0.56150      1.96619      3.31385        -0.002392      0.000112      0.000051
      0.68788     -1.93030      8.20349        -0.005356     -0.000208     -0.000456
      0.71858     -1.92554     11.41106        -0.004474     -0.000237     -0.000021
      0.82579     -5.01003      8.30688        -0.003869     -0.000414     -0.001877
      2.02199      0.23406      3.39349        -0.002086     -0.002885     -0.000931
      4.88242      1.87762      6.46689        -0.003978     -0.000344      0.000469
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89799432 eV

  ML energy  without entropy=     -320.89799432  ML energy(sigma->0) =     -320.89799432

      MLFF:  cpu time      0.0103: real time      0.0171
     LOOP+:  cpu time      0.0103: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.64206156 E(eV): -.32089799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1999  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32958   -14.16029   -13.89845     0.72175    -0.58910    -0.79476
  in kB     -28.53490   -28.19779   -27.67639     1.43725    -1.17310    -1.58262
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.535     -28.198     -27.676       1.437      -1.173      -1.583
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07764      0.23014      6.51165        -0.001839     -0.002103      0.001325
      0.77944     -3.89143      4.83843         0.019908      0.001263     -0.000536
      1.96845     -3.18427      4.87472         0.019921      0.000690      0.007089
      1.75840     -2.03187      4.87180         0.004088      0.000166      0.000770
     -1.44122      3.44100      8.84843         0.006617      0.000132      0.002853
      2.49863     -3.43918      5.80568         0.003213      0.000843      0.002949
     -1.11588      5.14961      4.83155        -0.003113     -0.001478     -0.000376
     -4.24516     -3.35711      7.81796         0.000041     -0.000081     -0.000004
     -3.39533     -0.84128      7.89133        -0.002175      0.000853      0.001806
     -1.79933      0.17856      9.77786         0.001295      0.000647     -0.000178
     -1.80226      1.37730      2.46319        -0.001045      0.000940     -0.000909
     -1.78024      1.14593      7.32925        -0.002411      0.001156      0.000322
     -0.91836      1.82137      4.89434        -0.002633      0.000615     -0.000135
     -0.78172      3.50646      6.93982         0.002271      0.000009     -0.000040
     -0.78437     -1.31664      7.79805        -0.002249      0.000828     -0.001384
     -0.56881     -1.02553     11.86600        -0.002428     -0.000355      0.001119
     -0.22520     -4.43292      4.74689         0.024724      0.006100     -0.007573
      0.64953     -3.50182      7.71330        -0.002832     -0.000037      0.000043
      0.79983      5.60290      6.64113        -0.003132      0.003592     -0.001356
      0.76722      1.13351      2.91325        -0.001870     -0.001557      0.001744
      0.88247     -1.82213      9.80918        -0.004047      0.000433     -0.000130
      0.85273      1.41131      6.88538        -0.002622     -0.002672     -0.000622
      1.43963     -4.96072      9.80308        -0.004120     -0.001169     -0.000298
      1.89311     -1.21290      7.45729        -0.001699     -0.001209      0.000647
      1.78922     -0.39750      4.86294         0.002785     -0.001306      0.000290
     -2.12471      1.09838     12.19344         0.000147      0.001707     -0.000460
      2.04296     -1.32328     12.15179        -0.001499     -0.001062     -0.000927
     -1.78986      5.87697      7.25210        -0.003297     -0.002508      0.000156
      3.35465      1.15793      3.36069        -0.001073     -0.002114     -0.003683
      3.65479      0.89181      6.62400        -0.001600     -0.000592      0.002731
      4.48219      3.40561      6.93853        -0.002494     -0.000156     -0.000348
     -4.65840     -1.82281      8.16502        -0.002968     -0.000639     -0.000183
     -1.92404     -0.22940      8.19190        -0.003141      0.001349      0.000003
     -1.91050     -0.27894     11.34484        -0.002080      0.002120     -0.000391
     -0.70637      5.03860      6.39271        -0.003337     -0.000075     -0.001092
     -0.59767      1.92999      6.48766        -0.003231     -0.000365     -0.000480
     -0.56153      1.96620      3.31385        -0.002389      0.000111      0.000058
      0.68781     -1.93030      8.20349        -0.005338     -0.000209     -0.000456
      0.71853     -1.92554     11.41106        -0.004459     -0.000241     -0.000017
      0.82574     -5.01004      8.30685        -0.003854     -0.000409     -0.001874
      2.02196      0.23402      3.39348        -0.002076     -0.002873     -0.000919
      4.88236      1.87762      6.46689        -0.003961     -0.000343      0.000466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89805361 eV

  ML energy  without entropy=     -320.89805361  ML energy(sigma->0) =     -320.89805361

      MLFF:  cpu time      0.0122: real time      0.0124
     LOOP+:  cpu time      0.0122: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.64365802 E(eV): -.32089805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2000  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32977   -14.16005   -13.89893     0.72179    -0.58859    -0.79508
  in kB     -28.53528   -28.19731   -27.67734     1.43732    -1.17207    -1.58326
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.535     -28.197     -27.677       1.437      -1.172      -1.583
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07762      0.23011      6.51167        -0.001830     -0.002091      0.001323
      0.78003     -3.89140      4.83842         0.019837      0.001259     -0.000549
      1.96905     -3.18425      4.87494         0.019848      0.000689      0.007059
      1.75890     -2.03185      4.87190         0.004072      0.000166      0.000766
     -1.44043      3.44101      8.84877         0.006595      0.000133      0.002843
      2.49902     -3.43908      5.80604         0.003199      0.000840      0.002938
     -1.11595      5.14958      4.83154        -0.003103     -0.001463     -0.000375
     -4.24516     -3.35711      7.81796         0.000040     -0.000080      0.000004
     -3.39538     -0.84126      7.89137        -0.002166      0.000850      0.001799
     -1.79930      0.17857      9.77786         0.001296      0.000634     -0.000175
     -1.80228      1.37733      2.46317        -0.001037      0.000935     -0.000912
     -1.78030      1.14596      7.32925        -0.002398      0.001153      0.000330
     -0.91842      1.82139      4.89434        -0.002638      0.000608     -0.000133
     -0.78166      3.50646      6.93982         0.002256      0.000010     -0.000045
     -0.78442     -1.31662      7.79803        -0.002241      0.000823     -0.001386
     -0.56887     -1.02554     11.86603        -0.002419     -0.000357      0.001123
     -0.22464     -4.43279      4.74672         0.024638      0.006078     -0.007572
      0.64947     -3.50182      7.71330        -0.002816     -0.000036      0.000036
      0.79976      5.60298      6.64110        -0.003121      0.003575     -0.001349
      0.76718      1.13348      2.91328        -0.001863     -0.001551      0.001749
      0.88238     -1.82211      9.80918        -0.004044      0.000425     -0.000129
      0.85267      1.41125      6.88537        -0.002611     -0.002655     -0.000631
      1.43954     -4.96075      9.80307        -0.004107     -0.001159     -0.000298
      1.89307     -1.21292      7.45731        -0.001692     -0.001197      0.000654
      1.78928     -0.39753      4.86295         0.002780     -0.001306      0.000293
     -2.12471      1.09842     12.19343         0.000145      0.001697     -0.000458
      2.04293     -1.32330     12.15177        -0.001491     -0.001059     -0.000929
     -1.78993      5.87691      7.25210        -0.003284     -0.002496      0.000157
      3.35463      1.15788      3.36060        -0.001070     -0.002103     -0.003669
      3.65475      0.89180      6.62406        -0.001592     -0.000590      0.002723
      4.48213      3.40561      6.93852        -0.002481     -0.000158     -0.000340
     -4.65844     -1.82282      8.16502        -0.002956     -0.000634     -0.000182
     -1.92409     -0.22938      8.19190        -0.003125      0.001339      0.000005
     -1.91053     -0.27891     11.34483        -0.002071      0.002103     -0.000384
     -0.70641      5.03860      6.39269        -0.003329     -0.000070     -0.001088
     -0.59771      1.92998      6.48766        -0.003225     -0.000360     -0.000480
     -0.56156      1.96620      3.31385        -0.002385      0.000109      0.000064
      0.68775     -1.93031      8.20348        -0.005320     -0.000210     -0.000456
      0.71847     -1.92554     11.41106        -0.004445     -0.000245     -0.000013
      0.82569     -5.01005      8.30683        -0.003839     -0.000405     -0.001871
      2.02193      0.23399      3.39347        -0.002066     -0.002861     -0.000908
      4.88231      1.87761      6.46690        -0.003943     -0.000342      0.000464
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89811268 eV

  ML energy  without entropy=     -320.89811268  ML energy(sigma->0) =     -320.89811268

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.64525413 E(eV): -.32089811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2001  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32995   -14.15981   -13.89942     0.72182    -0.58807    -0.79540
  in kB     -28.53565   -28.19684   -27.67831     1.43739    -1.17104    -1.58389
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.535     -28.197     -27.678       1.437      -1.171      -1.584
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07759      0.23008      6.51168        -0.001822     -0.002080      0.001321
      0.78063     -3.89136      4.83840         0.019765      0.001255     -0.000561
      1.96964     -3.18423      4.87515         0.019774      0.000688      0.007029
      1.75939     -2.03183      4.87199         0.004057      0.000166      0.000762
     -1.43964      3.44103      8.84911         0.006573      0.000133      0.002833
      2.49940     -3.43898      5.80640         0.003184      0.000837      0.002927
     -1.11602      5.14954      4.83153        -0.003093     -0.001448     -0.000374
     -4.24515     -3.35711      7.81796         0.000039     -0.000080      0.000012
     -3.39543     -0.84124      7.89141        -0.002156      0.000848      0.001791
     -1.79927      0.17859      9.77785         0.001298      0.000620     -0.000171
     -1.80231      1.37735      2.46315        -0.001028      0.000929     -0.000915
     -1.78035      1.14598      7.32926        -0.002385      0.001150      0.000337
     -0.91847      1.82140      4.89434        -0.002643      0.000602     -0.000132
     -0.78161      3.50646      6.93982         0.002240      0.000012     -0.000049
     -0.78447     -1.31660      7.79799        -0.002232      0.000818     -0.001388
     -0.56892     -1.02555     11.86605        -0.002409     -0.000360      0.001127
     -0.22408     -4.43265      4.74656         0.024552      0.006057     -0.007570
      0.64940     -3.50182      7.71330        -0.002800     -0.000035      0.000030
      0.79968      5.60306      6.64107        -0.003109      0.003559     -0.001341
      0.76713      1.13344      2.91332        -0.001857     -0.001545      0.001753
      0.88229     -1.82210      9.80918        -0.004041      0.000416     -0.000127
      0.85261      1.41119      6.88536        -0.002599     -0.002637     -0.000640
      1.43945     -4.96078      9.80307        -0.004094     -0.001150     -0.000299
      1.89303     -1.21295      7.45732        -0.001686     -0.001185      0.000661
      1.78934     -0.39756      4.86295         0.002776     -0.001305      0.000295
     -2.12471      1.09846     12.19342         0.000144      0.001688     -0.000456
      2.04289     -1.32332     12.15175        -0.001482     -0.001056     -0.000931
     -1.79001      5.87685      7.25211        -0.003272     -0.002484      0.000158
      3.35461      1.15783      3.36052        -0.001067     -0.002091     -0.003655
      3.65471      0.89178      6.62412        -0.001584     -0.000588      0.002714
      4.48208      3.40561      6.93851        -0.002469     -0.000159     -0.000331
     -4.65847     -1.82283      8.16501        -0.002945     -0.000628     -0.000180
     -1.92413     -0.22936      8.19190        -0.003110      0.001328      0.000008
     -1.91055     -0.27888     11.34483        -0.002061      0.002086     -0.000376
     -0.70646      5.03860      6.39268        -0.003320     -0.000066     -0.001084
     -0.59775      1.92998      6.48765        -0.003218     -0.000355     -0.000480
     -0.56159      1.96620      3.31385        -0.002381      0.000108      0.000071
      0.68768     -1.93031      8.20347        -0.005302     -0.000210     -0.000456
      0.71841     -1.92555     11.41106        -0.004430     -0.000249     -0.000008
      0.82564     -5.01005      8.30681        -0.003824     -0.000401     -0.001868
      2.02191      0.23395      3.39346        -0.002056     -0.002849     -0.000896
      4.88226      1.87761      6.46691        -0.003926     -0.000341      0.000461
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89817154 eV

  ML energy  without entropy=     -320.89817154  ML energy(sigma->0) =     -320.89817154

      MLFF:  cpu time      0.0122: real time      0.0124
     LOOP+:  cpu time      0.0122: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.64684991 E(eV): -.32089817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2002  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33014   -14.15957   -13.89990     0.72186    -0.58756    -0.79571
  in kB     -28.53602   -28.19636   -27.67928     1.43745    -1.17002    -1.58453
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.536     -28.196     -27.679       1.437      -1.170      -1.584
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07757      0.23005      6.51170        -0.001814     -0.002068      0.001320
      0.78123     -3.89132      4.83839         0.019694      0.001252     -0.000574
      1.97024     -3.18421      4.87536         0.019700      0.000688      0.006998
      1.75988     -2.03181      4.87208         0.004042      0.000166      0.000758
     -1.43884      3.44104      8.84945         0.006550      0.000134      0.002823
      2.49979     -3.43888      5.80675         0.003170      0.000835      0.002916
     -1.11609      5.14951      4.83152        -0.003083     -0.001434     -0.000373
     -4.24515     -3.35711      7.81796         0.000038     -0.000079      0.000020
     -3.39548     -0.84123      7.89145        -0.002147      0.000845      0.001784
     -1.79924      0.17861      9.77785         0.001299      0.000607     -0.000168
     -1.80233      1.37737      2.46313        -0.001020      0.000924     -0.000918
     -1.78041      1.14601      7.32926        -0.002371      0.001147      0.000344
     -0.91853      1.82142      4.89433        -0.002647      0.000596     -0.000130
     -0.78156      3.50646      6.93982         0.002224      0.000014     -0.000053
     -0.78452     -1.31658      7.79796        -0.002224      0.000812     -0.001390
     -0.56898     -1.02556     11.86607        -0.002400     -0.000362      0.001131
     -0.22353     -4.43251      4.74639         0.024466      0.006037     -0.007569
      0.64934     -3.50182      7.71331        -0.002785     -0.000035      0.000023
      0.79961      5.60314      6.64103        -0.003098      0.003542     -0.001333
      0.76709      1.13341      2.91336        -0.001850     -0.001539      0.001757
      0.88220     -1.82209      9.80917        -0.004039      0.000407     -0.000126
      0.85255      1.41112      6.88535        -0.002588     -0.002620     -0.000650
      1.43935     -4.96080      9.80306        -0.004080     -0.001141     -0.000299
      1.89299     -1.21298      7.45733        -0.001679     -0.001173      0.000668
      1.78940     -0.39759      4.86296         0.002771     -0.001304      0.000297
     -2.12470      1.09850     12.19341         0.000142      0.001678     -0.000454
      2.04286     -1.32335     12.15172        -0.001474     -0.001053     -0.000933
     -1.79008      5.87679      7.25211        -0.003260     -0.002472      0.000159
      3.35458      1.15778      3.36044        -0.001064     -0.002080     -0.003640
      3.65468      0.89177      6.62418        -0.001576     -0.000587      0.002705
      4.48202      3.40560      6.93850        -0.002457     -0.000160     -0.000323
     -4.65851     -1.82284      8.16501        -0.002934     -0.000622     -0.000179
     -1.92417     -0.22935      8.19190        -0.003094      0.001318      0.000010
     -1.91058     -0.27885     11.34482        -0.002052      0.002070     -0.000368
     -0.70650      5.03860      6.39266        -0.003312     -0.000061     -0.001080
     -0.59779      1.92997      6.48765        -0.003212     -0.000350     -0.000481
     -0.56162      1.96620      3.31385        -0.002377      0.000106      0.000077
      0.68761     -1.93031      8.20347        -0.005283     -0.000211     -0.000455
      0.71836     -1.92555     11.41106        -0.004415     -0.000253     -0.000004
      0.82559     -5.01006      8.30678        -0.003809     -0.000396     -0.001866
      2.02188      0.23391      3.39344        -0.002046     -0.002837     -0.000884
      4.88221      1.87760      6.46691        -0.003909     -0.000340      0.000459
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89823017 eV

  ML energy  without entropy=     -320.89823017  ML energy(sigma->0) =     -320.89823017

      MLFF:  cpu time      0.0121: real time      0.0124
     LOOP+:  cpu time      0.0121: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.64844534 E(eV): -.32089823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2003  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33036   -14.15933   -13.90040     0.72190    -0.58704    -0.79603
  in kB     -28.53645   -28.19588   -27.68026     1.43753    -1.16900    -1.58515
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.536     -28.196     -27.680       1.438      -1.169      -1.585
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07754      0.23002      6.51172        -0.001805     -0.002057      0.001318
      0.78182     -3.89128      4.83838         0.019622      0.001249     -0.000586
      1.97084     -3.18419      4.87558         0.019627      0.000687      0.006968
      1.76037     -2.03179      4.87218         0.004027      0.000166      0.000755
     -1.43805      3.44106      8.84980         0.006532      0.000133      0.002813
      2.50018     -3.43878      5.80710         0.003156      0.000832      0.002905
     -1.11616      5.14947      4.83151        -0.003073     -0.001419     -0.000372
     -4.24515     -3.35711      7.81796         0.000038     -0.000079      0.000028
     -3.39553     -0.84121      7.89149        -0.002138      0.000842      0.001777
     -1.79921      0.17862      9.77784         0.001300      0.000594     -0.000165
     -1.80236      1.37739      2.46311        -0.001015      0.000920     -0.000920
     -1.78046      1.14603      7.32927        -0.002358      0.001143      0.000351
     -0.91859      1.82143      4.89433        -0.002652      0.000590     -0.000129
     -0.78151      3.50646      6.93982         0.002209      0.000015     -0.000057
     -0.78457     -1.31656      7.79793        -0.002215      0.000807     -0.001392
     -0.56903     -1.02556     11.86610        -0.002391     -0.000364      0.001136
     -0.22297     -4.43237      4.74622         0.024380      0.006017     -0.007567
      0.64927     -3.50183      7.71331        -0.002769     -0.000034      0.000017
      0.79954      5.60323      6.64100        -0.003087      0.003525     -0.001326
      0.76705      1.13337      2.91340        -0.001843     -0.001532      0.001762
      0.88211     -1.82208      9.80917        -0.004036      0.000399     -0.000124
      0.85249      1.41106      6.88533        -0.002577     -0.002603     -0.000659
      1.43926     -4.96083      9.80305        -0.004067     -0.001132     -0.000300
      1.89295     -1.21301      7.45735        -0.001672     -0.001161      0.000676
      1.78946     -0.39762      4.86296         0.002766     -0.001304      0.000299
     -2.12470      1.09854     12.19340         0.000141      0.001669     -0.000452
      2.04282     -1.32337     12.15170        -0.001465     -0.001050     -0.000935
     -1.79016      5.87674      7.25211        -0.003248     -0.002460      0.000160
      3.35456      1.15774      3.36036        -0.001061     -0.002069     -0.003626
      3.65464      0.89176      6.62424        -0.001568     -0.000585      0.002696
      4.48196      3.40560      6.93849        -0.002444     -0.000162     -0.000315
     -4.65855     -1.82285      8.16501        -0.002923     -0.000617     -0.000177
     -1.92421     -0.22933      8.19190        -0.003079      0.001308      0.000012
     -1.91061     -0.27883     11.34482        -0.002042      0.002053     -0.000361
     -0.70654      5.03860      6.39265        -0.003304     -0.000057     -0.001077
     -0.59783      1.92997      6.48764        -0.003205     -0.000346     -0.000481
     -0.56165      1.96620      3.31385        -0.002374      0.000105      0.000083
      0.68754     -1.93031      8.20346        -0.005265     -0.000212     -0.000455
      0.71830     -1.92555     11.41106        -0.004400     -0.000256      0.000000
      0.82554     -5.01006      8.30676        -0.003794     -0.000392     -0.001863
      2.02185      0.23387      3.39343        -0.002036     -0.002824     -0.000873
      4.88216      1.87760      6.46692        -0.003892     -0.000339      0.000456
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89828859 eV

  ML energy  without entropy=     -320.89828859  ML energy(sigma->0) =     -320.89828859

      MLFF:  cpu time      0.0153: real time      0.0178
     LOOP+:  cpu time      0.0153: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.65004042 E(eV): -.32089829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2004  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33054   -14.15909   -13.90089     0.72193    -0.58653    -0.79634
  in kB     -28.53682   -28.19541   -27.68124     1.43760    -1.16797    -1.58578
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.536     -28.195     -27.681       1.438      -1.168      -1.586
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07752      0.22999      6.51174        -0.001797     -0.002046      0.001316
      0.78242     -3.89125      4.83836         0.019551      0.001246     -0.000599
      1.97144     -3.18417      4.87579         0.019554      0.000686      0.006937
      1.76086     -2.03177      4.87227         0.004012      0.000165      0.000751
     -1.43725      3.44108      8.85014         0.006509      0.000134      0.002804
      2.50057     -3.43868      5.80746         0.003142      0.000829      0.002894
     -1.11623      5.14944      4.83150        -0.003063     -0.001404     -0.000370
     -4.24515     -3.35712      7.81796         0.000037     -0.000079      0.000036
     -3.39557     -0.84119      7.89153        -0.002129      0.000839      0.001769
     -1.79918      0.17864      9.77784         0.001302      0.000580     -0.000162
     -1.80238      1.37741      2.46309        -0.001007      0.000915     -0.000922
     -1.78052      1.14606      7.32928        -0.002345      0.001140      0.000358
     -0.91865      1.82145      4.89433        -0.002656      0.000584     -0.000128
     -0.78146      3.50646      6.93982         0.002193      0.000017     -0.000061
     -0.78462     -1.31654      7.79790        -0.002207      0.000802     -0.001394
     -0.56909     -1.02557     11.86612        -0.002382     -0.000366      0.001140
     -0.22242     -4.43224      4.74605         0.024293      0.005996     -0.007566
      0.64921     -3.50183      7.71331        -0.002753     -0.000033      0.000010
      0.79947      5.60331      6.64097        -0.003075      0.003509     -0.001318
      0.76701      1.13334      2.91344        -0.001837     -0.001526      0.001766
      0.88202     -1.82207      9.80917        -0.004033      0.000390     -0.000123
      0.85243      1.41100      6.88532        -0.002566     -0.002586     -0.000668
      1.43917     -4.96086      9.80305        -0.004054     -0.001123     -0.000300
      1.89291     -1.21304      7.45736        -0.001665     -0.001149      0.000683
      1.78953     -0.39764      4.86297         0.002762     -0.001303      0.000301
     -2.12470      1.09858     12.19339         0.000140      0.001659     -0.000450
      2.04279     -1.32339     12.15168        -0.001457     -0.001047     -0.000937
     -1.79023      5.87668      7.25212        -0.003235     -0.002448      0.000161
      3.35453      1.15769      3.36027        -0.001057     -0.002058     -0.003611
      3.65461      0.89174      6.62430        -0.001560     -0.000583      0.002687
      4.48191      3.40560      6.93848        -0.002432     -0.000163     -0.000307
     -4.65859     -1.82286      8.16501        -0.002912     -0.000611     -0.000175
     -1.92425     -0.22931      8.19190        -0.003063      0.001297      0.000014
     -1.91063     -0.27880     11.34481        -0.002033      0.002036     -0.000353
     -0.70658      5.03859      6.39264        -0.003295     -0.000053     -0.001073
     -0.59787      1.92996      6.48763        -0.003199     -0.000341     -0.000481
     -0.56168      1.96620      3.31385        -0.002370      0.000103      0.000089
      0.68747     -1.93032      8.20346        -0.005247     -0.000212     -0.000455
      0.71824     -1.92555     11.41106        -0.004386     -0.000260      0.000005
      0.82549     -5.01007      8.30673        -0.003779     -0.000388     -0.001860
      2.02183      0.23384      3.39342        -0.002026     -0.002812     -0.000862
      4.88211      1.87760      6.46692        -0.003875     -0.000338      0.000453
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89834679 eV

  ML energy  without entropy=     -320.89834679  ML energy(sigma->0) =     -320.89834679

      MLFF:  cpu time      0.0143: real time      0.0240
     LOOP+:  cpu time      0.0143: real time      0.0240

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.65163518 E(eV): -.32089835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2005  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33073   -14.15886   -13.90139     0.72196    -0.58602    -0.79666
  in kB     -28.53720   -28.19493   -27.68223     1.43766    -1.16695    -1.58641
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.537     -28.195     -27.682       1.438      -1.167      -1.586
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07750      0.22997      6.51175        -0.001789     -0.002034      0.001314
      0.78302     -3.89121      4.83835         0.019480      0.001243     -0.000611
      1.97204     -3.18415      4.87600         0.019482      0.000685      0.006906
      1.76135     -2.03175      4.87236         0.003997      0.000165      0.000747
     -1.43646      3.44109      8.85048         0.006486      0.000135      0.002796
      2.50095     -3.43858      5.80781         0.003127      0.000827      0.002883
     -1.11630      5.14941      4.83149        -0.003053     -0.001389     -0.000369
     -4.24515     -3.35712      7.81796         0.000036     -0.000078      0.000044
     -3.39562     -0.84117      7.89157        -0.002120      0.000836      0.001762
     -1.79916      0.17865      9.77784         0.001303      0.000567     -0.000159
     -1.80240      1.37743      2.46307        -0.000998      0.000909     -0.000924
     -1.78057      1.14608      7.32928        -0.002332      0.001137      0.000365
     -0.91871      1.82146      4.89432        -0.002661      0.000578     -0.000126
     -0.78140      3.50646      6.93982         0.002178      0.000018     -0.000065
     -0.78467     -1.31653      7.79787        -0.002198      0.000796     -0.001396
     -0.56914     -1.02558     11.86615        -0.002372     -0.000368      0.001144
     -0.22186     -4.43210      4.74589         0.024207      0.005977     -0.007564
      0.64914     -3.50183      7.71331        -0.002738     -0.000032      0.000004
      0.79940      5.60339      6.64094        -0.003064      0.003492     -0.001311
      0.76697      1.13330      2.91347        -0.001830     -0.001520      0.001770
      0.88193     -1.82206      9.80916        -0.004030      0.000382     -0.000121
      0.85237      1.41094      6.88531        -0.002554     -0.002569     -0.000677
      1.43907     -4.96088      9.80304        -0.004041     -0.001114     -0.000300
      1.89288     -1.21306      7.45738        -0.001659     -0.001137      0.000690
      1.78959     -0.39767      4.86298         0.002757     -0.001302      0.000303
     -2.12469      1.09862     12.19338         0.000138      0.001649     -0.000448
      2.04276     -1.32342     12.15166        -0.001449     -0.001044     -0.000939
     -1.79030      5.87662      7.25212        -0.003223     -0.002436      0.000162
      3.35451      1.15764      3.36019        -0.001054     -0.002046     -0.003597
      3.65457      0.89173      6.62437        -0.001552     -0.000581      0.002678
      4.48185      3.40559      6.93848        -0.002420     -0.000165     -0.000300
     -4.65863     -1.82286      8.16500        -0.002901     -0.000606     -0.000174
     -1.92429     -0.22929      8.19190        -0.003048      0.001287      0.000017
     -1.91066     -0.27877     11.34481        -0.002024      0.002020     -0.000345
     -0.70663      5.03859      6.39262        -0.003286     -0.000049     -0.001069
     -0.59791      1.92996      6.48763        -0.003192     -0.000337     -0.000482
     -0.56171      1.96620      3.31385        -0.002367      0.000102      0.000096
      0.68740     -1.93032      8.20345        -0.005229     -0.000213     -0.000455
      0.71818     -1.92556     11.41106        -0.004371     -0.000264      0.000009
      0.82544     -5.01007      8.30671        -0.003764     -0.000384     -0.001857
      2.02180      0.23380      3.39341        -0.002016     -0.002801     -0.000851
      4.88206      1.87759      6.46693        -0.003858     -0.000336      0.000450
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89840478 eV

  ML energy  without entropy=     -320.89840478  ML energy(sigma->0) =     -320.89840478

      MLFF:  cpu time      0.0184: real time      0.0186
     LOOP+:  cpu time      0.0184: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.65322960 E(eV): -.32089840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2006  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33092   -14.15862   -13.90189     0.72199    -0.58550    -0.79697
  in kB     -28.53758   -28.19446   -27.68323     1.43771    -1.16593    -1.58703
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.537     -28.194     -27.683       1.438      -1.166      -1.587
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07747      0.22994      6.51177        -0.001780     -0.002023      0.001312
      0.78362     -3.89117      4.83833         0.019409      0.001240     -0.000624
      1.97263     -3.18413      4.87622         0.019410      0.000684      0.006876
      1.76184     -2.03173      4.87245         0.003982      0.000165      0.000743
     -1.43567      3.44111      8.85082         0.006463      0.000135      0.002787
      2.50134     -3.43848      5.80817         0.003113      0.000824      0.002872
     -1.11637      5.14937      4.83149        -0.003043     -0.001375     -0.000368
     -4.24515     -3.35712      7.81796         0.000035     -0.000078      0.000052
     -3.39567     -0.84115      7.89161        -0.002111      0.000834      0.001755
     -1.79913      0.17867      9.77783         0.001304      0.000554     -0.000156
     -1.80243      1.37745      2.46305        -0.000989      0.000904     -0.000926
     -1.78063      1.14611      7.32929        -0.002319      0.001134      0.000372
     -0.91877      1.82147      4.89432        -0.002665      0.000572     -0.000125
     -0.78135      3.50646      6.93982         0.002162      0.000019     -0.000069
     -0.78472     -1.31651      7.79784        -0.002190      0.000791     -0.001398
     -0.56919     -1.02559     11.86617        -0.002363     -0.000370      0.001148
     -0.22130     -4.43196      4.74572         0.024121      0.005957     -0.007562
      0.64908     -3.50183      7.71331        -0.002722     -0.000031     -0.000003
      0.79933      5.60347      6.64091        -0.003053      0.003475     -0.001303
      0.76692      1.13327      2.91351        -0.001824     -0.001513      0.001775
      0.88184     -1.82205      9.80916        -0.004027      0.000374     -0.000119
      0.85231      1.41088      6.88529        -0.002543     -0.002552     -0.000686
      1.43898     -4.96091      9.80303        -0.004028     -0.001105     -0.000300
      1.89284     -1.21309      7.45739        -0.001652     -0.001125      0.000697
      1.78965     -0.39770      4.86298         0.002752     -0.001301      0.000305
     -2.12469      1.09865     12.19337         0.000137      0.001640     -0.000446
      2.04272     -1.32344     12.15164        -0.001440     -0.001041     -0.000940
     -1.79038      5.87657      7.25212        -0.003211     -0.002424      0.000163
      3.35449      1.15759      3.36011        -0.001051     -0.002035     -0.003583
      3.65453      0.89172      6.62443        -0.001544     -0.000579      0.002669
      4.48179      3.40559      6.93847        -0.002407     -0.000166     -0.000292
     -4.65866     -1.82287      8.16500        -0.002890     -0.000600     -0.000172
     -1.92433     -0.22928      8.19190        -0.003033      0.001276      0.000019
     -1.91069     -0.27874     11.34480        -0.002014      0.002003     -0.000338
     -0.70667      5.03859      6.39261        -0.003277     -0.000045     -0.001065
     -0.59795      1.92995      6.48762        -0.003186     -0.000332     -0.000482
     -0.56174      1.96621      3.31385        -0.002363      0.000100      0.000102
      0.68734     -1.93032      8.20344        -0.005211     -0.000214     -0.000454
      0.71813     -1.92556     11.41106        -0.004356     -0.000268      0.000013
      0.82539     -5.01008      8.30669        -0.003749     -0.000380     -0.001855
      2.02177      0.23376      3.39340        -0.002005     -0.002789     -0.000840
      4.88201      1.87759      6.46694        -0.003841     -0.000335      0.000447
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89846254 eV

  ML energy  without entropy=     -320.89846254  ML energy(sigma->0) =     -320.89846254

      MLFF:  cpu time      0.0155: real time      0.0170
     LOOP+:  cpu time      0.0155: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.65482367 E(eV): -.32089846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2007  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33117   -14.15838   -13.90240     0.72201    -0.58499    -0.79726
  in kB     -28.53807   -28.19399   -27.68425     1.43776    -1.16491    -1.58761
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.538     -28.194     -27.684       1.438      -1.165      -1.588
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07745      0.22991      6.51179        -0.001772     -0.002012      0.001310
      0.78421     -3.89113      4.83832         0.019337      0.001237     -0.000636
      1.97323     -3.18411      4.87643         0.019337      0.000683      0.006846
      1.76233     -2.03171      4.87255         0.003968      0.000165      0.000739
     -1.43487      3.44112      8.85117         0.006441      0.000136      0.002778
      2.50172     -3.43837      5.80852         0.003099      0.000822      0.002861
     -1.11644      5.14934      4.83148        -0.003034     -0.001360     -0.000367
     -4.24515     -3.35712      7.81795         0.000035     -0.000078      0.000060
     -3.39572     -0.84113      7.89165        -0.002101      0.000831      0.001747
     -1.79910      0.17868      9.77783         0.001305      0.000541     -0.000152
     -1.80245      1.37748      2.46303        -0.000980      0.000899     -0.000928
     -1.78068      1.14614      7.32930        -0.002306      0.001131      0.000379
     -0.91882      1.82149      4.89432        -0.002669      0.000566     -0.000124
     -0.78130      3.50646      6.93982         0.002147      0.000021     -0.000074
     -0.78477     -1.31649      7.79781        -0.002181      0.000786     -0.001400
     -0.56925     -1.02559     11.86620        -0.002354     -0.000372      0.001152
     -0.22075     -4.43182      4.74555         0.024034      0.005938     -0.007559
      0.64902     -3.50183      7.71331        -0.002706     -0.000031     -0.000009
      0.79926      5.60355      6.64088        -0.003042      0.003459     -0.001296
      0.76688      1.13323      2.91355        -0.001818     -0.001507      0.001779
      0.88175     -1.82204      9.80916        -0.004024      0.000365     -0.000118
      0.85225      1.41082      6.88528        -0.002519     -0.002534     -0.000700
      1.43889     -4.96094      9.80303        -0.004027     -0.001097     -0.000295
      1.89280     -1.21312      7.45740        -0.001645     -0.001114      0.000703
      1.78971     -0.39773      4.86299         0.002748     -0.001300      0.000307
     -2.12469      1.09869     12.19336         0.000135      0.001630     -0.000445
      2.04269     -1.32347     12.15162        -0.001432     -0.001038     -0.000942
     -1.79045      5.87651      7.25213        -0.003199     -0.002411      0.000165
      3.35446      1.15755      3.36002        -0.001047     -0.002023     -0.003568
      3.65450      0.89170      6.62449        -0.001536     -0.000578      0.002660
      4.48174      3.40559      6.93846        -0.002395     -0.000167     -0.000284
     -4.65870     -1.82288      8.16500        -0.002879     -0.000594     -0.000170
     -1.92437     -0.22926      8.19190        -0.003017      0.001266      0.000021
     -1.91071     -0.27872     11.34480        -0.002005      0.001987     -0.000331
     -0.70671      5.03859      6.39259        -0.003268     -0.000041     -0.001062
     -0.59800      1.92995      6.48762        -0.003179     -0.000328     -0.000482
     -0.56177      1.96621      3.31385        -0.002359      0.000098      0.000108
      0.68727     -1.93032      8.20344        -0.005193     -0.000214     -0.000454
      0.71807     -1.92556     11.41106        -0.004342     -0.000272      0.000017
      0.82534     -5.01008      8.30666        -0.003734     -0.000375     -0.001852
      2.02175      0.23373      3.39338        -0.001995     -0.002777     -0.000829
      4.88196      1.87758      6.46694        -0.003824     -0.000334      0.000445
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89852009 eV

  ML energy  without entropy=     -320.89852009  ML energy(sigma->0) =     -320.89852009

      MLFF:  cpu time      0.0153: real time      0.0269
     LOOP+:  cpu time      0.0153: real time      0.0269

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.65641740 E(eV): -.32089852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2008  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33136   -14.15814   -13.90291     0.72204    -0.58448    -0.79757
  in kB     -28.53845   -28.19352   -27.68525     1.43781    -1.16389    -1.58823
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.538     -28.193     -27.685       1.438      -1.164      -1.588
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07742      0.22988      6.51181        -0.001763     -0.002001      0.001308
      0.78481     -3.89109      4.83830         0.019266      0.001234     -0.000649
      1.97383     -3.18409      4.87664         0.019264      0.000682      0.006817
      1.76282     -2.03169      4.87264         0.003953      0.000164      0.000736
     -1.43408      3.44114      8.85151         0.006419      0.000136      0.002768
      2.50211     -3.43827      5.80888         0.003085      0.000819      0.002850
     -1.11651      5.14931      4.83147        -0.003024     -0.001346     -0.000366
     -4.24515     -3.35712      7.81795         0.000034     -0.000078      0.000068
     -3.39577     -0.84111      7.89169        -0.002092      0.000828      0.001740
     -1.79907      0.17870      9.77782         0.001306      0.000528     -0.000149
     -1.80248      1.37750      2.46301        -0.000972      0.000894     -0.000930
     -1.78074      1.14616      7.32931        -0.002293      0.001127      0.000385
     -0.91888      1.82150      4.89431        -0.002674      0.000559     -0.000122
     -0.78125      3.50646      6.93982         0.002132      0.000022     -0.000078
     -0.78482     -1.31647      7.79778        -0.002173      0.000780     -0.001402
     -0.56930     -1.02560     11.86622        -0.002345     -0.000374      0.001156
     -0.22019     -4.43169      4.74538         0.023948      0.005919     -0.007557
      0.64895     -3.50183      7.71331        -0.002691     -0.000030     -0.000015
      0.79919      5.60363      6.64085        -0.003031      0.003442     -0.001288
      0.76684      1.13320      2.91359        -0.001811     -0.001501      0.001783
      0.88166     -1.82203      9.80916        -0.004021      0.000357     -0.000116
      0.85219      1.41076      6.88526        -0.002510     -0.002517     -0.000709
      1.43880     -4.96096      9.80302        -0.004013     -0.001088     -0.000296
      1.89276     -1.21315      7.45742        -0.001639     -0.001102      0.000710
      1.78978     -0.39776      4.86300         0.002743     -0.001300      0.000309
     -2.12468      1.09873     12.19335         0.000134      0.001621     -0.000443
      2.04265     -1.32349     12.15160        -0.001424     -0.001035     -0.000944
     -1.79053      5.87646      7.25213        -0.003187     -0.002399      0.000166
      3.35444      1.15750      3.35994        -0.001044     -0.002012     -0.003554
      3.65446      0.89169      6.62455        -0.001528     -0.000576      0.002651
      4.48168      3.40558      6.93845        -0.002383     -0.000169     -0.000276
     -4.65874     -1.82289      8.16500        -0.002868     -0.000589     -0.000168
     -1.92441     -0.22924      8.19190        -0.003002      0.001256      0.000023
     -1.91074     -0.27869     11.34479        -0.001996      0.001970     -0.000323
     -0.70675      5.03859      6.39258        -0.003260     -0.000037     -0.001058
     -0.59804      1.92995      6.48761        -0.003172     -0.000323     -0.000482
     -0.56180      1.96621      3.31385        -0.002356      0.000096      0.000113
      0.68720     -1.93033      8.20343        -0.005174     -0.000215     -0.000454
      0.71801     -1.92557     11.41106        -0.004327     -0.000275      0.000022
      0.82529     -5.01009      8.30664        -0.003720     -0.000371     -0.001849
      2.02172      0.23369      3.39337        -0.001985     -0.002765     -0.000818
      4.88191      1.87758      6.46695        -0.003808     -0.000333      0.000442
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89857742 eV

  ML energy  without entropy=     -320.89857742  ML energy(sigma->0) =     -320.89857742

      MLFF:  cpu time      0.0106: real time      0.0415
     LOOP+:  cpu time      0.0106: real time      0.0415

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.65801079 E(eV): -.32089858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2009  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33156   -14.15791   -13.90341     0.72207    -0.58397    -0.79789
  in kB     -28.53884   -28.19304   -27.68626     1.43787    -1.16287    -1.58886
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.538     -28.193     -27.686       1.438      -1.163      -1.589
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07740      0.22985      6.51182        -0.001754     -0.001990      0.001306
      0.78540     -3.89106      4.83828         0.019195      0.001232     -0.000661
      1.97442     -3.18407      4.87685         0.019190      0.000682      0.006788
      1.76331     -2.03167      4.87273         0.003938      0.000164      0.000732
     -1.43328      3.44115      8.85185         0.006397      0.000136      0.002757
      2.50249     -3.43817      5.80923         0.003071      0.000817      0.002839
     -1.11658      5.14927      4.83146        -0.003014     -0.001331     -0.000365
     -4.24515     -3.35712      7.81795         0.000033     -0.000078      0.000076
     -3.39582     -0.84109      7.89173        -0.002083      0.000825      0.001733
     -1.79904      0.17871      9.77782         0.001307      0.000515     -0.000146
     -1.80250      1.37752      2.46299        -0.000964      0.000889     -0.000933
     -1.78079      1.14619      7.32931        -0.002279      0.001124      0.000392
     -0.91894      1.82152      4.89431        -0.002678      0.000553     -0.000121
     -0.78120      3.50646      6.93982         0.002116      0.000023     -0.000082
     -0.78487     -1.31645      7.79775        -0.002165      0.000775     -0.001404
     -0.56936     -1.02561     11.86625        -0.002335     -0.000376      0.001160
     -0.21964     -4.43155      4.74520         0.023862      0.005901     -0.007555
      0.64889     -3.50183      7.71332        -0.002675     -0.000029     -0.000021
      0.79912      5.60371      6.64082        -0.003020      0.003425     -0.001280
      0.76680      1.13316      2.91363        -0.001805     -0.001494      0.001787
      0.88157     -1.82202      9.80915        -0.004017      0.000349     -0.000115
      0.85213      1.41070      6.88525        -0.002501     -0.002499     -0.000718
      1.43870     -4.96099      9.80301        -0.003999     -0.001079     -0.000298
      1.89272     -1.21317      7.45743        -0.001632     -0.001090      0.000717
      1.78984     -0.39779      4.86300         0.002738     -0.001299      0.000311
     -2.12468      1.09877     12.19334         0.000132      0.001611     -0.000441
      2.04262     -1.32351     12.15158        -0.001415     -0.001032     -0.000946
     -1.79060      5.87640      7.25213        -0.003175     -0.002387      0.000167
      3.35441      1.15745      3.35986        -0.001041     -0.002001     -0.003540
      3.65443      0.89168      6.62461        -0.001520     -0.000574      0.002643
      4.48162      3.40558      6.93844        -0.002371     -0.000170     -0.000268
     -4.65878     -1.82290      8.16500        -0.002857     -0.000584     -0.000167
     -1.92445     -0.22922      8.19190        -0.002987      0.001245      0.000026
     -1.91077     -0.27866     11.34479        -0.001986      0.001954     -0.000316
     -0.70680      5.03859      6.39257        -0.003251     -0.000033     -0.001055
     -0.59808      1.92994      6.48760        -0.003164     -0.000319     -0.000482
     -0.56183      1.96621      3.31385        -0.002352      0.000095      0.000119
      0.68713     -1.93033      8.20343        -0.005156     -0.000215     -0.000453
      0.71796     -1.92557     11.41106        -0.004312     -0.000279      0.000026
      0.82524     -5.01009      8.30661        -0.003705     -0.000367     -0.001846
      2.02169      0.23365      3.39336        -0.001974     -0.002753     -0.000807
      4.88186      1.87757      6.46695        -0.003791     -0.000332      0.000440
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89863453 eV

  ML energy  without entropy=     -320.89863453  ML energy(sigma->0) =     -320.89863453

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.65960384 E(eV): -.32089863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2010  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33175   -14.15767   -13.90392     0.72209    -0.58346    -0.79820
  in kB     -28.53922   -28.19257   -27.68727     1.43792    -1.16185    -1.58948
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.539     -28.193     -27.687       1.438      -1.162      -1.589
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07737      0.22982      6.51184        -0.001745     -0.001979      0.001304
      0.78600     -3.89102      4.83827         0.019124      0.001229     -0.000673
      1.97502     -3.18404      4.87707         0.019117      0.000681      0.006760
      1.76380     -2.03165      4.87282         0.003923      0.000164      0.000728
     -1.43249      3.44117      8.85219         0.006376      0.000136      0.002747
      2.50288     -3.43807      5.80958         0.003057      0.000814      0.002828
     -1.11665      5.14924      4.83145        -0.003004     -0.001317     -0.000364
     -4.24515     -3.35713      7.81796         0.000032     -0.000077      0.000084
     -3.39587     -0.84107      7.89177        -0.002074      0.000822      0.001725
     -1.79901      0.17873      9.77782         0.001308      0.000502     -0.000143
     -1.80252      1.37754      2.46297        -0.000956      0.000883     -0.000935
     -1.78084      1.14621      7.32932        -0.002266      0.001121      0.000399
     -0.91900      1.82153      4.89431        -0.002682      0.000547     -0.000119
     -0.78115      3.50646      6.93981         0.002101      0.000025     -0.000086
     -0.78492     -1.31643      7.79772        -0.002156      0.000770     -0.001405
     -0.56941     -1.02562     11.86627        -0.002326     -0.000378      0.001164
     -0.21908     -4.43141      4.74503         0.023775      0.005882     -0.007552
      0.64883     -3.50183      7.71332        -0.002659     -0.000028     -0.000027
      0.79905      5.60379      6.64079        -0.003009      0.003408     -0.001273
      0.76676      1.13313      2.91367        -0.001799     -0.001488      0.001790
      0.88147     -1.82201      9.80915        -0.004014      0.000341     -0.000113
      0.85208      1.41064      6.88524        -0.002492     -0.002481     -0.000726
      1.43861     -4.96102      9.80301        -0.003985     -0.001070     -0.000299
      1.89269     -1.21320      7.45745        -0.001625     -0.001079      0.000724
      1.78990     -0.39782      4.86301         0.002734     -0.001298      0.000313
     -2.12468      1.09881     12.19333         0.000131      0.001602     -0.000439
      2.04259     -1.32354     12.15156        -0.001407     -0.001029     -0.000947
     -1.79067      5.87634      7.25214        -0.003163     -0.002375      0.000169
      3.35439      1.15740      3.35977        -0.001038     -0.001989     -0.003526
      3.65439      0.89166      6.62467        -0.001512     -0.000573      0.002634
      4.48157      3.40558      6.93844        -0.002359     -0.000171     -0.000261
     -4.65882     -1.82290      8.16499        -0.002846     -0.000578     -0.000165
     -1.92449     -0.22921      8.19190        -0.002972      0.001235      0.000028
     -1.91079     -0.27864     11.34478        -0.001977      0.001937     -0.000309
     -0.70684      5.03859      6.39255        -0.003242     -0.000029     -0.001051
     -0.59812      1.92994      6.48760        -0.003156     -0.000315     -0.000482
     -0.56186      1.96621      3.31385        -0.002348      0.000093      0.000125
      0.68706     -1.93033      8.20342        -0.005138     -0.000216     -0.000453
      0.71790     -1.92557     11.41106        -0.004298     -0.000283      0.000030
      0.82519     -5.01010      8.30659        -0.003690     -0.000363     -0.001843
      2.02167      0.23362      3.39335        -0.001964     -0.002742     -0.000797
      4.88180      1.87757      6.46696        -0.003775     -0.000331      0.000438
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89869143 eV

  ML energy  without entropy=     -320.89869143  ML energy(sigma->0) =     -320.89869143

      MLFF:  cpu time      0.0114: real time      0.0124
     LOOP+:  cpu time      0.0114: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.66119655 E(eV): -.32089869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2011  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33194   -14.15743   -13.90443     0.72212    -0.58295    -0.79852
  in kB     -28.53961   -28.19210   -27.68829     1.43798    -1.16084    -1.59011
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.539     -28.192     -27.688       1.438      -1.161      -1.590
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07735      0.22980      6.51186        -0.001737     -0.001968      0.001302
      0.78660     -3.89098      4.83825         0.019053      0.001227     -0.000685
      1.97562     -3.18402      4.87728         0.019044      0.000680      0.006730
      1.76429     -2.03163      4.87291         0.003908      0.000164      0.000724
     -1.43170      3.44119      8.85254         0.006354      0.000136      0.002737
      2.50326     -3.43797      5.80994         0.003042      0.000812      0.002818
     -1.11672      5.14921      4.83144        -0.002994     -0.001302     -0.000362
     -4.24515     -3.35713      7.81796         0.000031     -0.000077      0.000092
     -3.39592     -0.84105      7.89181        -0.002065      0.000819      0.001718
     -1.79898      0.17874      9.77781         0.001309      0.000489     -0.000140
     -1.80255      1.37756      2.46295        -0.000948      0.000878     -0.000937
     -1.78090      1.14624      7.32933        -0.002253      0.001117      0.000406
     -0.91906      1.82154      4.89431        -0.002686      0.000541     -0.000117
     -0.78110      3.50646      6.93981         0.002086      0.000026     -0.000090
     -0.78497     -1.31641      7.79769        -0.002148      0.000765     -0.001407
     -0.56947     -1.02563     11.86630        -0.002317     -0.000380      0.001167
     -0.21852     -4.43127      4.74486         0.023689      0.005864     -0.007549
      0.64876     -3.50183      7.71332        -0.002643     -0.000027     -0.000033
      0.79898      5.60387      6.64076        -0.002998      0.003392     -0.001265
      0.76671      1.13309      2.91371        -0.001793     -0.001481      0.001794
      0.88138     -1.82200      9.80915        -0.004011      0.000332     -0.000112
      0.85202      1.41058      6.88522        -0.002484     -0.002464     -0.000735
      1.43852     -4.96104      9.80300        -0.003971     -0.001061     -0.000301
      1.89265     -1.21323      7.45746        -0.001619     -0.001067      0.000730
      1.78996     -0.39785      4.86302         0.002729     -0.001297      0.000315
     -2.12467      1.09885     12.19332         0.000129      0.001592     -0.000437
      2.04255     -1.32356     12.15154        -0.001399     -0.001026     -0.000949
     -1.79075      5.87629      7.25214        -0.003151     -0.002363      0.000170
      3.35436      1.15736      3.35969        -0.001035     -0.001978     -0.003512
      3.65435      0.89165      6.62473        -0.001505     -0.000571      0.002625
      4.48151      3.40557      6.93843        -0.002346     -0.000172     -0.000253
     -4.65886     -1.82291      8.16499        -0.002835     -0.000573     -0.000163
     -1.92453     -0.22919      8.19190        -0.002957      0.001224      0.000030
     -1.91082     -0.27861     11.34478        -0.001968      0.001921     -0.000301
     -0.70688      5.03859      6.39254        -0.003233     -0.000026     -0.001048
     -0.59816      1.92993      6.48759        -0.003148     -0.000311     -0.000483
     -0.56190      1.96621      3.31385        -0.002344      0.000091      0.000131
      0.68699     -1.93033      8.20342        -0.005120     -0.000216     -0.000453
      0.71784     -1.92558     11.41106        -0.004283     -0.000287      0.000034
      0.82514     -5.01010      8.30657        -0.003676     -0.000359     -0.001841
      2.02164      0.23358      3.39334        -0.001954     -0.002730     -0.000786
      4.88175      1.87756      6.46697        -0.003759     -0.000330      0.000437
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89874812 eV

  ML energy  without entropy=     -320.89874812  ML energy(sigma->0) =     -320.89874812

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.66278893 E(eV): -.32089875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2012  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33214   -14.15720   -13.90495     0.72215    -0.58244    -0.79883
  in kB     -28.53999   -28.19163   -27.68932     1.43803    -1.15982    -1.59073
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.540     -28.192     -27.689       1.438      -1.160      -1.591
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07732      0.22977      6.51188        -0.001728     -0.001958      0.001300
      0.78719     -3.89094      4.83823         0.018982      0.001225     -0.000697
      1.97621     -3.18400      4.87749         0.018972      0.000679      0.006701
      1.76478     -2.03161      4.87301         0.003894      0.000164      0.000721
     -1.43090      3.44120      8.85288         0.006332      0.000136      0.002728
      2.50365     -3.43787      5.81029         0.003028      0.000809      0.002807
     -1.11679      5.14918      4.83144        -0.002984     -0.001288     -0.000361
     -4.24514     -3.35713      7.81796         0.000030     -0.000077      0.000100
     -3.39597     -0.84103      7.89185        -0.002056      0.000816      0.001711
     -1.79895      0.17875      9.77781         0.001309      0.000476     -0.000137
     -1.80257      1.37758      2.46293        -0.000941      0.000873     -0.000940
     -1.78095      1.14627      7.32934        -0.002240      0.001114      0.000412
     -0.91912      1.82156      4.89430        -0.002690      0.000534     -0.000116
     -0.78105      3.50646      6.93981         0.002070      0.000027     -0.000094
     -0.78502     -1.31640      7.79765        -0.002139      0.000759     -0.001409
     -0.56952     -1.02564     11.86633        -0.002308     -0.000382      0.001171
     -0.21797     -4.43114      4.74469         0.023602      0.005846     -0.007546
      0.64870     -3.50183      7.71332        -0.002628     -0.000027     -0.000039
      0.79891      5.60395      6.64073        -0.002987      0.003375     -0.001258
      0.76667      1.13306      2.91375        -0.001786     -0.001475      0.001798
      0.88129     -1.82199      9.80914        -0.004007      0.000324     -0.000110
      0.85196      1.41052      6.88521        -0.002474     -0.002446     -0.000744
      1.43843     -4.96107      9.80299        -0.003956     -0.001052     -0.000302
      1.89261     -1.21325      7.45748        -0.001612     -0.001056      0.000737
      1.79003     -0.39788      4.86302         0.002725     -0.001297      0.000317
     -2.12467      1.09888     12.19331         0.000128      0.001583     -0.000435
      2.04252     -1.32359     12.15152        -0.001391     -0.001023     -0.000950
     -1.79082      5.87623      7.25214        -0.003138     -0.002351      0.000171
      3.35434      1.15731      3.35961        -0.001031     -0.001967     -0.003498
      3.65432      0.89164      6.62480        -0.001497     -0.000570      0.002616
      4.48146      3.40557      6.93842        -0.002334     -0.000174     -0.000245
     -4.65889     -1.82292      8.16499        -0.002824     -0.000568     -0.000162
     -1.92457     -0.22917      8.19190        -0.002942      0.001214      0.000032
     -1.91085     -0.27858     11.34477        -0.001958      0.001905     -0.000294
     -0.70693      5.03859      6.39252        -0.003224     -0.000022     -0.001044
     -0.59820      1.92993      6.48758        -0.003141     -0.000307     -0.000483
     -0.56193      1.96621      3.31385        -0.002340      0.000090      0.000137
      0.68692     -1.93034      8.20341        -0.005102     -0.000217     -0.000452
      0.71778     -1.92558     11.41106        -0.004268     -0.000291      0.000038
      0.82509     -5.01011      8.30654        -0.003661     -0.000355     -0.001838
      2.02161      0.23354      3.39333        -0.001943     -0.002718     -0.000775
      4.88170      1.87756      6.46697        -0.003742     -0.000330      0.000435
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89880458 eV

  ML energy  without entropy=     -320.89880458  ML energy(sigma->0) =     -320.89880458

      MLFF:  cpu time      0.0102: real time      0.0156
     LOOP+:  cpu time      0.0102: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.66438097 E(eV): -.32089880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2013  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33233   -14.15696   -13.90547     0.72217    -0.58193    -0.79914
  in kB     -28.54038   -28.19116   -27.69035     1.43808    -1.15881    -1.59134
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.540     -28.191     -27.690       1.438      -1.159      -1.591
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07730      0.22974      6.51190        -0.001719     -0.001947      0.001297
      0.78779     -3.89090      4.83821         0.018911      0.001223     -0.000709
      1.97681     -3.18398      4.87770         0.018900      0.000679      0.006671
      1.76527     -2.03159      4.87310         0.003879      0.000164      0.000717
     -1.43011      3.44122      8.85322         0.006310      0.000136      0.002719
      2.50403     -3.43777      5.81064         0.003014      0.000806      0.002796
     -1.11686      5.14914      4.83143        -0.002975     -0.001274     -0.000360
     -4.24514     -3.35713      7.81796         0.000029     -0.000076      0.000108
     -3.39601     -0.84101      7.89190        -0.002047      0.000813      0.001703
     -1.79892      0.17877      9.77780         0.001310      0.000463     -0.000134
     -1.80259      1.37760      2.46290        -0.000933      0.000868     -0.000942
     -1.78101      1.14629      7.32934        -0.002227      0.001110      0.000419
     -0.91918      1.82157      4.89430        -0.002693      0.000528     -0.000114
     -0.78100      3.50646      6.93981         0.002055      0.000029     -0.000098
     -0.78507     -1.31638      7.79762        -0.002131      0.000754     -0.001411
     -0.56958     -1.02564     11.86635        -0.002299     -0.000384      0.001175
     -0.21741     -4.43100      4.74452         0.023516      0.005829     -0.007544
      0.64864     -3.50183      7.71332        -0.002612     -0.000026     -0.000045
      0.79884      5.60403      6.64070        -0.002976      0.003359     -0.001250
      0.76663      1.13302      2.91379        -0.001780     -0.001469      0.001802
      0.88120     -1.82199      9.80914        -0.004004      0.000316     -0.000109
      0.85190      1.41046      6.88519        -0.002465     -0.002429     -0.000752
      1.43833     -4.96109      9.80299        -0.003942     -0.001044     -0.000303
      1.89257     -1.21328      7.45749        -0.001605     -0.001044      0.000744
      1.79009     -0.39791      4.86303         0.002721     -0.001296      0.000319
     -2.12467      1.09892     12.19330         0.000126      0.001573     -0.000433
      2.04249     -1.32361     12.15150        -0.001383     -0.001020     -0.000952
     -1.79090      5.87617      7.25215        -0.003126     -0.002339      0.000172
      3.35432      1.15726      3.35953        -0.001028     -0.001956     -0.003484
      3.65428      0.89162      6.62486        -0.001489     -0.000568      0.002607
      4.48140      3.40557      6.93841        -0.002322     -0.000175     -0.000238
     -4.65893     -1.82293      8.16499        -0.002814     -0.000563     -0.000160
     -1.92461     -0.22916      8.19190        -0.002927      0.001204      0.000034
     -1.91087     -0.27856     11.34477        -0.001949      0.001889     -0.000287
     -0.70697      5.03859      6.39251        -0.003216     -0.000018     -0.001041
     -0.59825      1.92992      6.48758        -0.003134     -0.000303     -0.000484
     -0.56196      1.96622      3.31385        -0.002336      0.000088      0.000144
      0.68686     -1.93034      8.20340        -0.005084     -0.000217     -0.000452
      0.71773     -1.92558     11.41106        -0.004254     -0.000294      0.000042
      0.82505     -5.01011      8.30652        -0.003646     -0.000351     -0.001836
      2.02159      0.23351      3.39332        -0.001933     -0.002706     -0.000765
      4.88165      1.87756      6.46698        -0.003725     -0.000329      0.000433
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89886083 eV

  ML energy  without entropy=     -320.89886083  ML energy(sigma->0) =     -320.89886083

      MLFF:  cpu time      0.0104: real time      0.0145
     LOOP+:  cpu time      0.0105: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.66597267 E(eV): -.32089886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2014  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33252   -14.15673   -13.90599     0.72220    -0.58142    -0.79944
  in kB     -28.54077   -28.19069   -27.69139     1.43814    -1.15780    -1.59196
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.540     -28.191     -27.691       1.438      -1.158      -1.592
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07728      0.22971      6.51191        -0.001711     -0.001936      0.001295
      0.78838     -3.89087      4.83819         0.018840      0.001221     -0.000721
      1.97740     -3.18396      4.87791         0.018829      0.000678      0.006641
      1.76576     -2.03157      4.87319         0.003864      0.000164      0.000713
     -1.42932      3.44124      8.85356         0.006288      0.000136      0.002711
      2.50441     -3.43767      5.81100         0.003000      0.000804      0.002786
     -1.11693      5.14911      4.83142        -0.002965     -0.001259     -0.000358
     -4.24514     -3.35713      7.81796         0.000029     -0.000076      0.000115
     -3.39606     -0.84100      7.89194        -0.002038      0.000810      0.001696
     -1.79889      0.17878      9.77780         0.001311      0.000450     -0.000131
     -1.80261      1.37762      2.46288        -0.000926      0.000863     -0.000944
     -1.78106      1.14632      7.32935        -0.002213      0.001107      0.000426
     -0.91925      1.82158      4.89430        -0.002697      0.000522     -0.000113
     -0.78095      3.50646      6.93981         0.002040      0.000030     -0.000102
     -0.78512     -1.31636      7.79759        -0.002123      0.000749     -0.001412
     -0.56963     -1.02565     11.86638        -0.002290     -0.000386      0.001179
     -0.21686     -4.43086      4.74434         0.023429      0.005811     -0.007541
      0.64857     -3.50183      7.71332        -0.002596     -0.000025     -0.000051
      0.79877      5.60411      6.64067        -0.002964      0.003342     -0.001243
      0.76659      1.13299      2.91383        -0.001773     -0.001463      0.001806
      0.88110     -1.82198      9.80914        -0.004000      0.000308     -0.000107
      0.85184      1.41041      6.88517        -0.002454     -0.002413     -0.000760
      1.43824     -4.96112      9.80298        -0.003927     -0.001035     -0.000304
      1.89253     -1.21331      7.45751        -0.001598     -0.001033      0.000750
      1.79015     -0.39794      4.86304         0.002716     -0.001295      0.000321
     -2.12466      1.09896     12.19329         0.000125      0.001563     -0.000431
      2.04245     -1.32363     12.15147        -0.001375     -0.001017     -0.000954
     -1.79097      5.87612      7.25215        -0.003114     -0.002328      0.000173
      3.35429      1.15721      3.35944        -0.001025     -0.001944     -0.003470
      3.65425      0.89161      6.62492        -0.001481     -0.000567      0.002599
      4.48135      3.40556      6.93841        -0.002310     -0.000176     -0.000230
     -4.65897     -1.82294      8.16498        -0.002803     -0.000557     -0.000158
     -1.92465     -0.22914      8.19190        -0.002912      0.001194      0.000036
     -1.91090     -0.27853     11.34476        -0.001940      0.001872     -0.000280
     -0.70701      5.03859      6.39250        -0.003207     -0.000015     -0.001037
     -0.59829      1.92992      6.48757        -0.003128     -0.000299     -0.000484
     -0.56199      1.96622      3.31386        -0.002332      0.000086      0.000150
      0.68679     -1.93034      8.20340        -0.005065     -0.000218     -0.000451
      0.71767     -1.92559     11.41106        -0.004239     -0.000298      0.000046
      0.82500     -5.01012      8.30649        -0.003632     -0.000347     -0.001833
      2.02156      0.23347      3.39330        -0.001923     -0.002694     -0.000755
      4.88160      1.87755      6.46698        -0.003709     -0.000328      0.000431
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89891687 eV

  ML energy  without entropy=     -320.89891687  ML energy(sigma->0) =     -320.89891687

      MLFF:  cpu time      0.0110: real time      0.0128
     LOOP+:  cpu time      0.0110: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.66756404 E(eV): -.32089892E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2015  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33272   -14.15649   -13.90651     0.72222    -0.58091    -0.79975
  in kB     -28.54115   -28.19023   -27.69244     1.43819    -1.15679    -1.59257
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.541     -28.190     -27.692       1.438      -1.157      -1.593
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07725      0.22969      6.51193        -0.001703     -0.001925      0.001293
      0.78898     -3.89083      4.83818         0.018769      0.001219     -0.000732
      1.97800     -3.18394      4.87812         0.018757      0.000677      0.006611
      1.76625     -2.03155      4.87328         0.003850      0.000164      0.000709
     -1.42852      3.44125      8.85390         0.006266      0.000136      0.002702
      2.50479     -3.43756      5.81135         0.002986      0.000801      0.002775
     -1.11700      5.14908      4.83141        -0.002955     -0.001245     -0.000357
     -4.24514     -3.35714      7.81796         0.000028     -0.000076      0.000123
     -3.39611     -0.84098      7.89198        -0.002029      0.000807      0.001689
     -1.79886      0.17879      9.77780         0.001312      0.000438     -0.000128
     -1.80264      1.37764      2.46286        -0.000919      0.000857     -0.000947
     -1.78111      1.14635      7.32936        -0.002200      0.001103      0.000432
     -0.91931      1.82160      4.89429        -0.002701      0.000516     -0.000112
     -0.78090      3.50646      6.93981         0.002025      0.000032     -0.000106
     -0.78517     -1.31634      7.79756        -0.002114      0.000744     -0.001414
     -0.56969     -1.02566     11.86640        -0.002280     -0.000388      0.001182
     -0.21630     -4.43072      4.74417         0.023343      0.005794     -0.007537
      0.64851     -3.50184      7.71332        -0.002580     -0.000024     -0.000057
      0.79870      5.60419      6.64064        -0.002953      0.003325     -0.001235
      0.76655      1.13295      2.91387        -0.001767     -0.001457      0.001809
      0.88101     -1.82197      9.80914        -0.003997      0.000300     -0.000106
      0.85178      1.41035      6.88516        -0.002443     -0.002397     -0.000768
      1.43815     -4.96114      9.80297        -0.003912     -0.001026     -0.000304
      1.89250     -1.21333      7.45753        -0.001592     -0.001022      0.000756
      1.79022     -0.39797      4.86304         0.002712     -0.001294      0.000323
     -2.12466      1.09900     12.19327         0.000124      0.001554     -0.000429
      2.04242     -1.32366     12.15145        -0.001367     -0.001014     -0.000955
     -1.79104      5.87606      7.25215        -0.003101     -0.002316      0.000174
      3.35427      1.15717      3.35936        -0.001022     -0.001933     -0.003456
      3.65421      0.89160      6.62498        -0.001473     -0.000565      0.002590
      4.48129      3.40556      6.93840        -0.002298     -0.000178     -0.000223
     -4.65901     -1.82294      8.16498        -0.002792     -0.000552     -0.000157
     -1.92469     -0.22912      8.19190        -0.002897      0.001184      0.000038
     -1.91093     -0.27850     11.34476        -0.001931      0.001856     -0.000273
     -0.70705      5.03859      6.39248        -0.003198     -0.000011     -0.001033
     -0.59833      1.92991      6.48757        -0.003122     -0.000295     -0.000485
     -0.56202      1.96622      3.31386        -0.002328      0.000084      0.000156
      0.68672     -1.93035      8.20339        -0.005047     -0.000219     -0.000451
      0.71761     -1.92559     11.41106        -0.004224     -0.000301      0.000050
      0.82495     -5.01012      8.30647        -0.003617     -0.000343     -0.001831
      2.02153      0.23343      3.39329        -0.001913     -0.002682     -0.000744
      4.88155      1.87755      6.46699        -0.003692     -0.000327      0.000428
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89897269 eV

  ML energy  without entropy=     -320.89897269  ML energy(sigma->0) =     -320.89897269

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.66915507 E(eV): -.32089897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2016  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33292   -14.15627   -13.90705     0.72224    -0.58042    -0.80007
  in kB     -28.54155   -28.18979   -27.69350     1.43821    -1.15580    -1.59320
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.541     -28.190     -27.693       1.438      -1.156      -1.593
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07723      0.22966      6.51195        -0.001696     -0.001913      0.001291
      0.78957     -3.89079      4.83816         0.018698      0.001217     -0.000743
      1.97859     -3.18392      4.87833         0.018686      0.000676      0.006582
      1.76674     -2.03153      4.87337         0.003835      0.000164      0.000706
     -1.42773      3.44127      8.85425         0.006244      0.000137      0.002693
      2.50518     -3.43746      5.81170         0.002974      0.000801      0.002766
     -1.11707      5.14905      4.83140        -0.002945     -0.001231     -0.000356
     -4.24514     -3.35714      7.81796         0.000027     -0.000076      0.000131
     -3.39616     -0.84096      7.89202        -0.002021      0.000804      0.001681
     -1.79883      0.17880      9.77779         0.001312      0.000425     -0.000125
     -1.80266      1.37766      2.46284        -0.000911      0.000852     -0.000949
     -1.78117      1.14637      7.32937        -0.002187      0.001099      0.000439
     -0.91937      1.82161      4.89429        -0.002707      0.000507     -0.000112
     -0.78085      3.50646      6.93981         0.002010      0.000033     -0.000110
     -0.78523     -1.31632      7.79753        -0.002106      0.000738     -0.001415
     -0.56974     -1.02567     11.86643        -0.002271     -0.000390      0.001186
     -0.21575     -4.43059      4.74399         0.023256      0.005778     -0.007534
      0.64845     -3.50184      7.71332        -0.002565     -0.000023     -0.000063
      0.79863      5.60427      6.64061        -0.002942      0.003309     -0.001228
      0.76650      1.13292      2.91391        -0.001760     -0.001451      0.001813
      0.88092     -1.82196      9.80913        -0.003993      0.000292     -0.000104
      0.85172      1.41029      6.88514        -0.002431     -0.002382     -0.000776
      1.43805     -4.96117      9.80296        -0.003898     -0.001017     -0.000304
      1.89246     -1.21336      7.45754        -0.001585     -0.001010      0.000763
      1.79028     -0.39800      4.86305         0.002707     -0.001293      0.000324
     -2.12466      1.09903     12.19326         0.000122      0.001544     -0.000428
      2.04239     -1.32368     12.15143        -0.001359     -0.001011     -0.000957
     -1.79112      5.87601      7.25216        -0.003089     -0.002304      0.000175
      3.35424      1.15712      3.35928        -0.001019     -0.001922     -0.003442
      3.65418      0.89158      6.62504        -0.001466     -0.000564      0.002581
      4.48124      3.40555      6.93839        -0.002286     -0.000179     -0.000215
     -4.65904     -1.82295      8.16498        -0.002781     -0.000547     -0.000155
     -1.92473     -0.22911      8.19190        -0.002882      0.001173      0.000040
     -1.91095     -0.27848     11.34475        -0.001922      0.001840     -0.000266
     -0.70710      5.03858      6.39247        -0.003190     -0.000008     -0.001030
     -0.59837      1.92991      6.48756        -0.003117     -0.000290     -0.000486
     -0.56205      1.96622      3.31386        -0.002324      0.000083      0.000162
      0.68665     -1.93035      8.20339        -0.005029     -0.000219     -0.000450
      0.71756     -1.92559     11.41106        -0.004210     -0.000305      0.000054
      0.82490     -5.01013      8.30645        -0.003602     -0.000340     -0.001828
      2.02151      0.23340      3.39328        -0.001902     -0.002670     -0.000734
      4.88150      1.87754      6.46700        -0.003675     -0.000326      0.000425
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89902830 eV

  ML energy  without entropy=     -320.89902830  ML energy(sigma->0) =     -320.89902830

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.67074576 E(eV): -.32089903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2017  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33311   -14.15604   -13.90758     0.72226    -0.57991    -0.80037
  in kB     -28.54193   -28.18932   -27.69456     1.43826    -1.15479    -1.59381
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.542     -28.189     -27.695       1.438      -1.155      -1.594
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07720      0.22963      6.51197        -0.001688     -0.001902      0.001289
      0.79017     -3.89075      4.83814         0.018627      0.001215     -0.000754
      1.97919     -3.18390      4.87854         0.018614      0.000676      0.006554
      1.76723     -2.03151      4.87346         0.003821      0.000163      0.000702
     -1.42693      3.44128      8.85459         0.006222      0.000137      0.002684
      2.50556     -3.43736      5.81205         0.002959      0.000799      0.002754
     -1.11714      5.14902      4.83139        -0.002936     -0.001217     -0.000355
     -4.24514     -3.35714      7.81796         0.000026     -0.000076      0.000138
     -3.39621     -0.84094      7.89206        -0.002012      0.000801      0.001674
     -1.79880      0.17882      9.77779         0.001313      0.000412     -0.000122
     -1.80268      1.37768      2.46282        -0.000903      0.000847     -0.000951
     -1.78122      1.14640      7.32938        -0.002175      0.001096      0.000445
     -0.91943      1.82162      4.89429        -0.002710      0.000501     -0.000111
     -0.78080      3.50647      6.93980         0.001994      0.000034     -0.000115
     -0.78528     -1.31630      7.79749        -0.002097      0.000733     -0.001417
     -0.56979     -1.02568     11.86646        -0.002262     -0.000392      0.001189
     -0.21519     -4.43045      4.74382         0.023169      0.005761     -0.007531
      0.64839     -3.50184      7.71332        -0.002549     -0.000022     -0.000069
      0.79856      5.60435      6.64058        -0.002931      0.003292     -0.001220
      0.76646      1.13288      2.91395        -0.001754     -0.001445      0.001816
      0.88083     -1.82195      9.80913        -0.003989      0.000285     -0.000103
      0.85167      1.41023      6.88513        -0.002419     -0.002367     -0.000784
      1.43796     -4.96119      9.80296        -0.003884     -0.001009     -0.000304
      1.89242     -1.21338      7.45756        -0.001578     -0.000999      0.000769
      1.79035     -0.39803      4.86306         0.002703     -0.001292      0.000326
     -2.12465      1.09907     12.19325         0.000121      0.001535     -0.000426
      2.04235     -1.32371     12.15141        -0.001351     -0.001008     -0.000958
     -1.79119      5.87595      7.25216        -0.003077     -0.002293      0.000176
      3.35422      1.15707      3.35920        -0.001016     -0.001911     -0.003428
      3.65414      0.89157      6.62510        -0.001458     -0.000562      0.002573
      4.48118      3.40555      6.93839        -0.002274     -0.000180     -0.000208
     -4.65908     -1.82296      8.16498        -0.002770     -0.000542     -0.000154
     -1.92477     -0.22909      8.19190        -0.002867      0.001163      0.000042
     -1.91098     -0.27845     11.34475        -0.001913      0.001824     -0.000259
     -0.70714      5.03858      6.39245        -0.003181     -0.000005     -0.001026
     -0.59841      1.92990      6.48755        -0.003111     -0.000285     -0.000487
     -0.56208      1.96622      3.31386        -0.002321      0.000081      0.000168
      0.68658     -1.93035      8.20338        -0.005011     -0.000220     -0.000450
      0.71750     -1.92560     11.41106        -0.004195     -0.000308      0.000058
      0.82485     -5.01013      8.30642        -0.003587     -0.000336     -0.001826
      2.02148      0.23336      3.39327        -0.001892     -0.002659     -0.000724
      4.88145      1.87754      6.46700        -0.003658     -0.000325      0.000422
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89908369 eV

  ML energy  without entropy=     -320.89908369  ML energy(sigma->0) =     -320.89908369

      MLFF:  cpu time      0.0102: real time      0.0159
     LOOP+:  cpu time      0.0102: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.67233613 E(eV): -.32089908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2018  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33330   -14.15580   -13.90811     0.72228    -0.57941    -0.80068
  in kB     -28.54231   -28.18886   -27.69562     1.43830    -1.15379    -1.59442
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.542     -28.189     -27.696       1.438      -1.154      -1.594
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07718      0.22960      6.51199        -0.001680     -0.001891      0.001287
      0.79076     -3.89071      4.83812         0.018557      0.001213     -0.000765
      1.97978     -3.18388      4.87875         0.018542      0.000675      0.006527
      1.76772     -2.03149      4.87355         0.003806      0.000163      0.000698
     -1.42614      3.44130      8.85493         0.006201      0.000136      0.002674
      2.50594     -3.43726      5.81241         0.002945      0.000796      0.002743
     -1.11721      5.14899      4.83138        -0.002926     -0.001203     -0.000354
     -4.24514     -3.35714      7.81796         0.000025     -0.000076      0.000146
     -3.39626     -0.84092      7.89210        -0.002003      0.000798      0.001666
     -1.79877      0.17883      9.77779         0.001313      0.000400     -0.000119
     -1.80270      1.37770      2.46280        -0.000895      0.000842     -0.000953
     -1.78127      1.14642      7.32939        -0.002162      0.001092      0.000452
     -0.91949      1.82163      4.89429        -0.002714      0.000494     -0.000109
     -0.78075      3.50647      6.93980         0.001979      0.000035     -0.000119
     -0.78533     -1.31629      7.79746        -0.002089      0.000728     -0.001418
     -0.56985     -1.02569     11.86648        -0.002253     -0.000394      0.001193
     -0.21464     -4.43031      4.74364         0.023083      0.005745     -0.007527
      0.64832     -3.50184      7.71332        -0.002534     -0.000022     -0.000075
      0.79849      5.60443      6.64055        -0.002920      0.003276     -0.001213
      0.76642      1.13285      2.91400        -0.001747     -0.001439      0.001820
      0.88073     -1.82194      9.80913        -0.003985      0.000277     -0.000101
      0.85161      1.41017      6.88511        -0.002406     -0.002351     -0.000792
      1.43787     -4.96122      9.80295        -0.003869     -0.001000     -0.000304
      1.89238     -1.21341      7.45758        -0.001572     -0.000988      0.000775
      1.79041     -0.39806      4.86307         0.002699     -0.001291      0.000328
     -2.12465      1.09911     12.19324         0.000119      0.001525     -0.000424
      2.04232     -1.32373     12.15139        -0.001343     -0.001006     -0.000959
     -1.79127      5.87590      7.25217        -0.003065     -0.002281      0.000177
      3.35420      1.15703      3.35911        -0.001013     -0.001899     -0.003414
      3.65410      0.89156      6.62517        -0.001450     -0.000561      0.002564
      4.48113      3.40555      6.93838        -0.002263     -0.000182     -0.000200
     -4.65912     -1.82297      8.16497        -0.002760     -0.000537     -0.000152
     -1.92481     -0.22907      8.19191        -0.002853      0.001153      0.000044
     -1.91101     -0.27842     11.34475        -0.001904      0.001808     -0.000252
     -0.70718      5.03858      6.39244        -0.003172     -0.000001     -0.001022
     -0.59845      1.92990      6.48755        -0.003106     -0.000281     -0.000487
     -0.56211      1.96622      3.31386        -0.002317      0.000079      0.000174
      0.68651     -1.93035      8.20337        -0.004993     -0.000220     -0.000449
      0.71744     -1.92560     11.41106        -0.004180     -0.000312      0.000062
      0.82480     -5.01014      8.30640        -0.003572     -0.000332     -0.001823
      2.02146      0.23332      3.39326        -0.001882     -0.002647     -0.000714
      4.88140      1.87753      6.46701        -0.003641     -0.000324      0.000419
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89913888 eV

  ML energy  without entropy=     -320.89913888  ML energy(sigma->0) =     -320.89913888

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.67392616 E(eV): -.32089914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2019  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33349   -14.15557   -13.90865     0.72230    -0.57890    -0.80099
  in kB     -28.54269   -28.18839   -27.69669     1.43834    -1.15278    -1.59503
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.542     -28.188     -27.697       1.438      -1.153      -1.595
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07715      0.22958      6.51200        -0.001673     -0.001880      0.001285
      0.79136     -3.89067      4.83809         0.018487      0.001212     -0.000776
      1.98038     -3.18386      4.87896         0.018470      0.000675      0.006499
      1.76821     -2.03147      4.87364         0.003792      0.000163      0.000694
     -1.42535      3.44132      8.85527         0.006179      0.000136      0.002664
      2.50632     -3.43716      5.81276         0.002930      0.000793      0.002732
     -1.11728      5.14896      4.83138        -0.002916     -0.001188     -0.000353
     -4.24514     -3.35714      7.81797         0.000024     -0.000076      0.000154
     -3.39631     -0.84090      7.89214        -0.001994      0.000794      0.001659
     -1.79874      0.17884      9.77778         0.001314      0.000387     -0.000116
     -1.80273      1.37773      2.46278        -0.000887      0.000836     -0.000955
     -1.78133      1.14645      7.32940        -0.002149      0.001089      0.000458
     -0.91956      1.82165      4.89428        -0.002717      0.000488     -0.000108
     -0.78070      3.50647      6.93980         0.001964      0.000037     -0.000123
     -0.78538     -1.31627      7.79743        -0.002081      0.000723     -0.001420
     -0.56990     -1.02570     11.86651        -0.002244     -0.000396      0.001196
     -0.21408     -4.43017      4.74347         0.022996      0.005729     -0.007524
      0.64826     -3.50184      7.71332        -0.002518     -0.000021     -0.000081
      0.79842      5.60451      6.64052        -0.002909      0.003259     -0.001206
      0.76638      1.13281      2.91404        -0.001741     -0.001432      0.001823
      0.88064     -1.82194      9.80912        -0.003982      0.000269     -0.000100
      0.85155      1.41011      6.88509        -0.002394     -0.002336     -0.000799
      1.43778     -4.96124      9.80294        -0.003855     -0.000992     -0.000303
      1.89234     -1.21343      7.45759        -0.001565     -0.000977      0.000781
      1.79047     -0.39809      4.86307         0.002694     -0.001290      0.000330
     -2.12465      1.09915     12.19323         0.000118      0.001516     -0.000422
      2.04229     -1.32375     12.15136        -0.001335     -0.001003     -0.000961
     -1.79134      5.87584      7.25217        -0.003052     -0.002269      0.000178
      3.35417      1.15698      3.35903        -0.001010     -0.001888     -0.003401
      3.65407      0.89154      6.62523        -0.001442     -0.000559      0.002555
      4.48107      3.40554      6.93838        -0.002251     -0.000183     -0.000193
     -4.65916     -1.82298      8.16497        -0.002749     -0.000532     -0.000150
     -1.92485     -0.22906      8.19191        -0.002838      0.001143      0.000045
     -1.91103     -0.27840     11.34474        -0.001895      0.001792     -0.000245
     -0.70723      5.03858      6.39243        -0.003163      0.000002     -0.001019
     -0.59850      1.92990      6.48754        -0.003101     -0.000276     -0.000488
     -0.56214      1.96622      3.31386        -0.002313      0.000077      0.000179
      0.68645     -1.93036      8.20337        -0.004975     -0.000220     -0.000449
      0.71738     -1.92560     11.41106        -0.004166     -0.000315      0.000066
      0.82475     -5.01014      8.30637        -0.003557     -0.000328     -0.001820
      2.02143      0.23329      3.39325        -0.001872     -0.002636     -0.000704
      4.88135      1.87753      6.46701        -0.003624     -0.000323      0.000415
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89919384 eV

  ML energy  without entropy=     -320.89919384  ML energy(sigma->0) =     -320.89919384

      MLFF:  cpu time      0.0108: real time      0.0136
     LOOP+:  cpu time      0.0108: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.67551585 E(eV): -.32089919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2020  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33368   -14.15528   -13.90918     0.72232    -0.57842    -0.80129
  in kB     -28.54307   -28.18782   -27.69775     1.43838    -1.15183    -1.59563
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.543     -28.188     -27.698       1.438      -1.152      -1.596
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07713      0.22955      6.51202        -0.001665     -0.001869      0.001282
      0.79195     -3.89064      4.83807         0.018416      0.001210     -0.000786
      1.98097     -3.18383      4.87917         0.018398      0.000675      0.006471
      1.76870     -2.03145      4.87373         0.003777      0.000163      0.000691
     -1.42455      3.44134      8.85562         0.006158      0.000136      0.002655
      2.50670     -3.43706      5.81311         0.002916      0.000791      0.002721
     -1.11735      5.14892      4.83137        -0.002907     -0.001174     -0.000351
     -4.24514     -3.35714      7.81797         0.000023     -0.000076      0.000161
     -3.39635     -0.84088      7.89218        -0.001985      0.000791      0.001652
     -1.79871      0.17885      9.77778         0.001314      0.000374     -0.000113
     -1.80275      1.37775      2.46275        -0.000879      0.000831     -0.000956
     -1.78138      1.14648      7.32941        -0.002136      0.001085      0.000464
     -0.91962      1.82166      4.89428        -0.002721      0.000482     -0.000106
     -0.78065      3.50647      6.93980         0.001949      0.000038     -0.000127
     -0.78543     -1.31625      7.79739        -0.002072      0.000717     -0.001421
     -0.56996     -1.02570     11.86654        -0.002235     -0.000398      0.001200
     -0.21353     -4.43004      4.74329         0.022910      0.005713     -0.007520
      0.64820     -3.50184      7.71331        -0.002502     -0.000020     -0.000086
      0.79835      5.60459      6.64049        -0.002898      0.003243     -0.001198
      0.76634      1.13278      2.91408        -0.001735     -0.001426      0.001826
      0.88054     -1.82193      9.80912        -0.003978      0.000261     -0.000098
      0.85149      1.41006      6.88508        -0.002383     -0.002321     -0.000807
      1.43768     -4.96127      9.80294        -0.003842     -0.000983     -0.000303
      1.89231     -1.21346      7.45761        -0.001559     -0.000965      0.000788
      1.79054     -0.39812      4.86308         0.002690     -0.001289      0.000331
     -2.12465      1.09918     12.19322         0.000116      0.001506     -0.000421
      2.04226     -1.32378     12.15134        -0.001327     -0.001000     -0.000962
     -1.79141      5.87579      7.25217        -0.003040     -0.002258      0.000179
      3.35415      1.15694      3.35895        -0.001007     -0.001876     -0.003387
      3.65403      0.89153      6.62529        -0.001434     -0.000557      0.002546
      4.48102      3.40554      6.93837        -0.002239     -0.000184     -0.000186
     -4.65920     -1.82298      8.16497        -0.002739     -0.000527     -0.000149
     -1.92489     -0.22904      8.19191        -0.002823      0.001133      0.000047
     -1.91106     -0.27837     11.34474        -0.001886      0.001768     -0.000234
     -0.70727      5.03858      6.39241        -0.003154      0.000006     -0.001015
     -0.59854      1.92989      6.48753        -0.003095     -0.000272     -0.000489
     -0.56218      1.96622      3.31387        -0.002309      0.000075      0.000184
      0.68638     -1.93036      8.20336        -0.004957     -0.000221     -0.000448
      0.71733     -1.92561     11.41106        -0.004151     -0.000319      0.000069
      0.82470     -5.01015      8.30635        -0.003542     -0.000324     -0.001817
      2.02140      0.23325      3.39324        -0.001862     -0.002616     -0.000697
      4.88130      1.87752      6.46702        -0.003607     -0.000322      0.000412
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89924860 eV

  ML energy  without entropy=     -320.89924860  ML energy(sigma->0) =     -320.89924860

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.67710521 E(eV): -.32089925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2021  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33387   -14.15505   -13.90972     0.72234    -0.57792    -0.80160
  in kB     -28.54345   -28.18735   -27.69883     1.43842    -1.15083    -1.59624
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.543     -28.187     -27.699       1.438      -1.151      -1.596
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07711      0.22952      6.51204        -0.001658     -0.001858      0.001280
      0.79255     -3.89060      4.83805         0.018345      0.001209     -0.000797
      1.98157     -3.18381      4.87938         0.018326      0.000674      0.006441
      1.76918     -2.03143      4.87383         0.003763      0.000163      0.000687
     -1.42376      3.44135      8.85596         0.006136      0.000137      0.002646
      2.50708     -3.43696      5.81346         0.002902      0.000788      0.002711
     -1.11742      5.14889      4.83136        -0.002897     -0.001161     -0.000350
     -4.24514     -3.35715      7.81797         0.000022     -0.000076      0.000169
     -3.39640     -0.84086      7.89222        -0.001976      0.000788      0.001644
     -1.79868      0.17886      9.77778         0.001314      0.000362     -0.000110
     -1.80277      1.37777      2.46273        -0.000870      0.000826     -0.000958
     -1.78143      1.14650      7.32942        -0.002124      0.001082      0.000470
     -0.91968      1.82167      4.89428        -0.002724      0.000475     -0.000104
     -0.78060      3.50647      6.93980         0.001934      0.000039     -0.000131
     -0.78548     -1.31623      7.79736        -0.002064      0.000712     -0.001422
     -0.57001     -1.02571     11.86657        -0.002226     -0.000400      0.001203
     -0.21297     -4.42990      4.74311         0.022824      0.005698     -0.007517
      0.64814     -3.50184      7.71331        -0.002487     -0.000019     -0.000092
      0.79828      5.60467      6.64046        -0.002887      0.003226     -0.001191
      0.76629      1.13274      2.91412        -0.001728     -0.001420      0.001830
      0.88045     -1.82192      9.80912        -0.003974      0.000254     -0.000097
      0.85143      1.41000      6.88506        -0.002372     -0.002305     -0.000815
      1.43759     -4.96129      9.80293        -0.003828     -0.000975     -0.000303
      1.89227     -1.21348      7.45763        -0.001552     -0.000954      0.000794
      1.79060     -0.39815      4.86309         0.002686     -0.001287      0.000332
     -2.12464      1.09922     12.19321         0.000115      0.001497     -0.000419
      2.04222     -1.32380     12.15132        -0.001319     -0.000997     -0.000963
     -1.79149      5.87573      7.25218        -0.003028     -0.002246      0.000180
      3.35412      1.15689      3.35887        -0.001004     -0.001865     -0.003373
      3.65400      0.89152      6.62535        -0.001426     -0.000556      0.002537
      4.48096      3.40553      6.93836        -0.002227     -0.000186     -0.000179
     -4.65923     -1.82299      8.16497        -0.002728     -0.000522     -0.000147
     -1.92493     -0.22902      8.19191        -0.002808      0.001122      0.000049
     -1.91108     -0.27835     11.34473        -0.001877      0.001753     -0.000228
     -0.70731      5.03858      6.39240        -0.003145      0.000009     -0.001012
     -0.59858      1.92989      6.48753        -0.003089     -0.000269     -0.000489
     -0.56221      1.96623      3.31387        -0.002306      0.000073      0.000190
      0.68631     -1.93036      8.20336        -0.004939     -0.000221     -0.000448
      0.71727     -1.92561     11.41106        -0.004136     -0.000322      0.000073
      0.82465     -5.01015      8.30632        -0.003527     -0.000320     -0.001814
      2.02138      0.23321      3.39323        -0.001852     -0.002606     -0.000687
      4.88125      1.87752      6.46702        -0.003589     -0.000321      0.000408
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89930314 eV

  ML energy  without entropy=     -320.89930314  ML energy(sigma->0) =     -320.89930314

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.67869424 E(eV): -.32089930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2022  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33406   -14.15482   -13.91027     0.72236    -0.57742    -0.80190
  in kB     -28.54383   -28.18689   -27.69991     1.43845    -1.14983    -1.59685
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.543     -28.187     -27.700       1.438      -1.150      -1.597
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07708      0.22949      6.51206        -0.001650     -0.001847      0.001278
      0.79314     -3.89056      4.83803         0.018275      0.001207     -0.000807
      1.98216     -3.18379      4.87959         0.018254      0.000674      0.006412
      1.76967     -2.03141      4.87392         0.003748      0.000163      0.000683
     -1.42296      3.44137      8.85630         0.006113      0.000137      0.002637
      2.50746     -3.43685      5.81381         0.002889      0.000785      0.002702
     -1.11749      5.14886      4.83135        -0.002887     -0.001147     -0.000349
     -4.24514     -3.35715      7.81797         0.000021     -0.000076      0.000177
     -3.39645     -0.84084      7.89226        -0.001967      0.000785      0.001637
     -1.79865      0.17887      9.77777         0.001315      0.000349     -0.000107
     -1.80279      1.37779      2.46271        -0.000862      0.000820     -0.000960
     -1.78148      1.14653      7.32943        -0.002111      0.001078      0.000477
     -0.91975      1.82168      4.89427        -0.002727      0.000469     -0.000103
     -0.78056      3.50647      6.93979         0.001919      0.000040     -0.000135
     -0.78553     -1.31621      7.79733        -0.002056      0.000707     -0.001424
     -0.57007     -1.02572     11.86659        -0.002217     -0.000402      0.001206
     -0.21242     -4.42976      4.74293         0.022737      0.005683     -0.007513
      0.64808     -3.50184      7.71331        -0.002471     -0.000019     -0.000098
      0.79821      5.60475      6.64043        -0.002876      0.003209     -0.001183
      0.76625      1.13271      2.91416        -0.001722     -0.001414      0.001833
      0.88036     -1.82191      9.80912        -0.003970      0.000246     -0.000095
      0.85137      1.40994      6.88504        -0.002362     -0.002289     -0.000823
      1.43750     -4.96132      9.80292        -0.003814     -0.000967     -0.000304
      1.89223     -1.21351      7.45764        -0.001546     -0.000944      0.000800
      1.79066     -0.39818      4.86309         0.002682     -0.001286      0.000334
     -2.12464      1.09926     12.19320         0.000113      0.001487     -0.000417
      2.04219     -1.32383     12.15130        -0.001311     -0.000994     -0.000965
     -1.79156      5.87567      7.25218        -0.003015     -0.002234      0.000181
      3.35410      1.15684      3.35879        -0.001000     -0.001853     -0.003359
      3.65396      0.89150      6.62541        -0.001418     -0.000554      0.002528
      4.48091      3.40553      6.93836        -0.002215     -0.000187     -0.000172
     -4.65927     -1.82300      8.16497        -0.002717     -0.000517     -0.000145
     -1.92497     -0.22901      8.19191        -0.002794      0.001112      0.000051
     -1.91111     -0.27832     11.34473        -0.001868      0.001738     -0.000221
     -0.70736      5.03858      6.39238        -0.003137      0.000013     -0.001008
     -0.59862      1.92988      6.48752        -0.003082     -0.000265     -0.000490
     -0.56224      1.96623      3.31387        -0.002302      0.000071      0.000195
      0.68624     -1.93037      8.20335        -0.004920     -0.000221     -0.000447
      0.71721     -1.92562     11.41106        -0.004122     -0.000326      0.000077
      0.82460     -5.01016      8.30630        -0.003511     -0.000317     -0.001811
      2.02135      0.23318      3.39322        -0.001842     -0.002595     -0.000677
      4.88120      1.87752      6.46703        -0.003572     -0.000321      0.000405
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89935747 eV

  ML energy  without entropy=     -320.89935747  ML energy(sigma->0) =     -320.89935747

      MLFF:  cpu time      0.0104: real time      0.0195
     LOOP+:  cpu time      0.0104: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.68028293 E(eV): -.32089936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2023  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33425   -14.15459   -13.91082     0.72237    -0.57692    -0.80221
  in kB     -28.54420   -28.18643   -27.70101     1.43848    -1.14883    -1.59746
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.544     -28.186     -27.701       1.439      -1.149      -1.597
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07706      0.22947      6.51208        -0.001642     -0.001836      0.001276
      0.79374     -3.89052      4.83801         0.018204      0.001206     -0.000817
      1.98276     -3.18377      4.87980         0.018182      0.000674      0.006383
      1.77016     -2.03139      4.87401         0.003734      0.000164      0.000679
     -1.42217      3.44139      8.85664         0.006091      0.000137      0.002629
      2.50784     -3.43675      5.81417         0.002875      0.000782      0.002692
     -1.11756      5.14883      4.83134        -0.002878     -0.001133     -0.000348
     -4.24514     -3.35715      7.81798         0.000020     -0.000076      0.000184
     -3.39650     -0.84082      7.89230        -0.001958      0.000782      0.001630
     -1.79862      0.17888      9.77777         0.001315      0.000337     -0.000104
     -1.80282      1.37781      2.46269        -0.000854      0.000815     -0.000962
     -1.78154      1.14655      7.32944        -0.002099      0.001075      0.000483
     -0.91981      1.82170      4.89427        -0.002731      0.000462     -0.000101
     -0.78051      3.50647      6.93979         0.001904      0.000041     -0.000140
     -0.78558     -1.31620      7.79729        -0.002047      0.000702     -0.001425
     -0.57012     -1.02573     11.86662        -0.002207     -0.000405      0.001210
     -0.21186     -4.42962      4.74276         0.022651      0.005667     -0.007509
      0.64802     -3.50184      7.71331        -0.002456     -0.000018     -0.000103
      0.79814      5.60483      6.64040        -0.002865      0.003192     -0.001176
      0.76621      1.13267      2.91421        -0.001716     -0.001408      0.001836
      0.88026     -1.82191      9.80911        -0.003966      0.000239     -0.000094
      0.85132      1.40988      6.88502        -0.002352     -0.002273     -0.000831
      1.43740     -4.96134      9.80292        -0.003801     -0.000959     -0.000304
      1.89219     -1.21353      7.45766        -0.001539     -0.000933      0.000806
      1.79073     -0.39821      4.86310         0.002677     -0.001285      0.000335
     -2.12464      1.09930     12.19319         0.000112      0.001477     -0.000416
      2.04216     -1.32385     12.15127        -0.001303     -0.000991     -0.000966
     -1.79163      5.87562      7.25219        -0.003003     -0.002222      0.000182
      3.35407      1.15680      3.35870        -0.000997     -0.001841     -0.003345
      3.65393      0.89149      6.62547        -0.001410     -0.000552      0.002519
      4.48085      3.40553      6.93835        -0.002204     -0.000188     -0.000165
     -4.65931     -1.82301      8.16496        -0.002707     -0.000512     -0.000144
     -1.92501     -0.22899      8.19191        -0.002779      0.001102      0.000053
     -1.91114     -0.27830     11.34473        -0.001859      0.001723     -0.000215
     -0.70740      5.03858      6.39237        -0.003128      0.000016     -0.001005
     -0.59867      1.92988      6.48751        -0.003075     -0.000262     -0.000490
     -0.56227      1.96623      3.31387        -0.002298      0.000069      0.000200
      0.68617     -1.93037      8.20334        -0.004902     -0.000221     -0.000447
      0.71716     -1.92562     11.41106        -0.004107     -0.000329      0.000081
      0.82455     -5.01016      8.30627        -0.003496     -0.000313     -0.001807
      2.02133      0.23314      3.39321        -0.001832     -0.002585     -0.000666
      4.88115      1.87751      6.46704        -0.003555     -0.000320      0.000402
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89941158 eV

  ML energy  without entropy=     -320.89941158  ML energy(sigma->0) =     -320.89941158

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.68187129 E(eV): -.32089941E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2024  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33444   -14.15435   -13.91137     0.72239    -0.57642    -0.80251
  in kB     -28.54458   -28.18597   -27.70211     1.43852    -1.14783    -1.59806
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.544     -28.186     -27.702       1.439      -1.148      -1.598
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07703      0.22944      6.51209        -0.001634     -0.001825      0.001273
      0.79433     -3.89048      4.83798         0.018134      0.001205     -0.000827
      1.98335     -3.18375      4.88001         0.018111      0.000673      0.006355
      1.77065     -2.03137      4.87410         0.003719      0.000164      0.000676
     -1.42138      3.44140      8.85698         0.006069      0.000137      0.002620
      2.50822     -3.43665      5.81452         0.002861      0.000779      0.002681
     -1.11763      5.14880      4.83133        -0.002868     -0.001119     -0.000347
     -4.24514     -3.35715      7.81798         0.000019     -0.000075      0.000192
     -3.39655     -0.84080      7.89234        -0.001950      0.000779      0.001622
     -1.79859      0.17889      9.77777         0.001315      0.000324     -0.000101
     -1.80284      1.37783      2.46266        -0.000846      0.000809     -0.000965
     -1.78159      1.14658      7.32945        -0.002087      0.001071      0.000489
     -0.91987      1.82171      4.89427        -0.002734      0.000456     -0.000100
     -0.78046      3.50647      6.93979         0.001889      0.000042     -0.000144
     -0.78563     -1.31618      7.79726        -0.002039      0.000696     -0.001426
     -0.57017     -1.02574     11.86665        -0.002198     -0.000407      0.001213
     -0.21131     -4.42948      4.74258         0.022564      0.005652     -0.007505
      0.64795     -3.50184      7.71331        -0.002440     -0.000017     -0.000108
      0.79807      5.60491      6.64037        -0.002854      0.003175     -0.001168
      0.76617      1.13264      2.91425        -0.001710     -0.001401      0.001839
      0.88017     -1.82190      9.80911        -0.003962      0.000231     -0.000092
      0.85126      1.40983      6.88500        -0.002342     -0.002257     -0.000839
      1.43731     -4.96137      9.80291        -0.003787     -0.000951     -0.000305
      1.89215     -1.21356      7.45768        -0.001533     -0.000922      0.000812
      1.79079     -0.39824      4.86311         0.002673     -0.001283      0.000336
     -2.12463      1.09933     12.19318         0.000110      0.001468     -0.000414
      2.04213     -1.32387     12.15125        -0.001295     -0.000988     -0.000967
     -1.79171      5.87556      7.25219        -0.002991     -0.002210      0.000183
      3.35405      1.15675      3.35862        -0.000993     -0.001830     -0.003332
      3.65389      0.89148      6.62553        -0.001402     -0.000550      0.002510
      4.48080      3.40552      6.93835        -0.002192     -0.000190     -0.000158
     -4.65935     -1.82301      8.16496        -0.002696     -0.000507     -0.000142
     -1.92504     -0.22898      8.19191        -0.002765      0.001091      0.000056
     -1.91116     -0.27827     11.34472        -0.001850      0.001708     -0.000209
     -0.70744      5.03858      6.39236        -0.003119      0.000020     -0.001001
     -0.59871      1.92988      6.48751        -0.003067     -0.000259     -0.000490
     -0.56230      1.96623      3.31387        -0.002294      0.000067      0.000206
      0.68610     -1.93037      8.20334        -0.004884     -0.000222     -0.000446
      0.71710     -1.92562     11.41106        -0.004092     -0.000333      0.000085
      0.82451     -5.01017      8.30625        -0.003480     -0.000309     -0.001804
      2.02130      0.23311      3.39320        -0.001822     -0.002574     -0.000656
      4.88110      1.87751      6.46704        -0.003538     -0.000319      0.000399
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89946548 eV

  ML energy  without entropy=     -320.89946548  ML energy(sigma->0) =     -320.89946548

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.68345932 E(eV): -.32089947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2025  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33463   -14.15412   -13.91193     0.72241    -0.57592    -0.80282
  in kB     -28.54495   -28.18551   -27.70321     1.43855    -1.14684    -1.59867
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.545     -28.185     -27.703       1.439      -1.147      -1.599
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07701      0.22941      6.51211        -0.001626     -0.001815      0.001271
      0.79492     -3.89044      4.83796         0.018063      0.001204     -0.000837
      1.98394     -3.18373      4.88022         0.018039      0.000673      0.006328
      1.77114     -2.03135      4.87419         0.003705      0.000164      0.000672
     -1.42058      3.44142      8.85733         0.006047      0.000137      0.002610
      2.50859     -3.43655      5.81487         0.002847      0.000777      0.002670
     -1.11770      5.14878      4.83132        -0.002858     -0.001105     -0.000345
     -4.24514     -3.35715      7.81798         0.000018     -0.000075      0.000199
     -3.39660     -0.84078      7.89238        -0.001941      0.000775      0.001615
     -1.79855      0.17890      9.77777         0.001315      0.000312     -0.000098
     -1.80286      1.37785      2.46264        -0.000839      0.000804     -0.000967
     -1.78164      1.14661      7.32946        -0.002075      0.001068      0.000495
     -0.91994      1.82172      4.89427        -0.002737      0.000449     -0.000099
     -0.78041      3.50647      6.93979         0.001874      0.000043     -0.000148
     -0.78568     -1.31616      7.79723        -0.002031      0.000691     -0.001427
     -0.57023     -1.02575     11.86668        -0.002189     -0.000409      0.001216
     -0.21075     -4.42935      4.74240         0.022478      0.005638     -0.007500
      0.64789     -3.50184      7.71331        -0.002425     -0.000017     -0.000114
      0.79800      5.60499      6.64034        -0.002843      0.003159     -0.001161
      0.76613      1.13261      2.91429        -0.001704     -0.001395      0.001842
      0.88007     -1.82189      9.80911        -0.003957      0.000224     -0.000091
      0.85120      1.40977      6.88499        -0.002333     -0.002241     -0.000847
      1.43722     -4.96139      9.80290        -0.003774     -0.000942     -0.000305
      1.89212     -1.21358      7.45770        -0.001526     -0.000911      0.000818
      1.79086     -0.39827      4.86312         0.002669     -0.001282      0.000337
     -2.12463      1.09937     12.19317         0.000108      0.001458     -0.000412
      2.04209     -1.32390     12.15123        -0.001287     -0.000985     -0.000968
     -1.79178      5.87551      7.25219        -0.002979     -0.002199      0.000185
      3.35403      1.15671      3.35854        -0.000990     -0.001818     -0.003318
      3.65386      0.89146      6.62560        -0.001394     -0.000549      0.002501
      4.48074      3.40552      6.93834        -0.002180     -0.000191     -0.000151
     -4.65939     -1.82302      8.16496        -0.002685     -0.000502     -0.000141
     -1.92508     -0.22896      8.19191        -0.002750      0.001081      0.000058
     -1.91119     -0.27825     11.34472        -0.001841      0.001693     -0.000203
     -0.70749      5.03858      6.39234        -0.003110      0.000023     -0.000998
     -0.59875      1.92987      6.48750        -0.003060     -0.000256     -0.000490
     -0.56233      1.96623      3.31388        -0.002290      0.000065      0.000211
      0.68604     -1.93037      8.20333        -0.004866     -0.000222     -0.000446
      0.71704     -1.92563     11.41106        -0.004077     -0.000337      0.000088
      0.82446     -5.01017      8.30622        -0.003465     -0.000305     -0.001800
      2.02127      0.23307      3.39319        -0.001812     -0.002564     -0.000646
      4.88105      1.87750      6.46705        -0.003521     -0.000319      0.000396
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89951917 eV

  ML energy  without entropy=     -320.89951917  ML energy(sigma->0) =     -320.89951917

      MLFF:  cpu time      0.0121: real time      0.0124
     LOOP+:  cpu time      0.0121: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.68504701 E(eV): -.32089952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2026  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33481   -14.15390   -13.91248     0.72242    -0.57542    -0.80312
  in kB     -28.54533   -28.18506   -27.70432     1.43858    -1.14584    -1.59928
  external pressure =      -28.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.14 kB
  Total+kin.   -28.545     -28.185     -27.704       1.439      -1.146      -1.599
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07699      0.22939      6.51213        -0.001618     -0.001804      0.001269
      0.79552     -3.89040      4.83794         0.017993      0.001204     -0.000847
      1.98454     -3.18371      4.88043         0.017968      0.000673      0.006301
      1.77162     -2.03133      4.87427         0.003691      0.000164      0.000669
     -1.41979      3.44144      8.85767         0.006026      0.000137      0.002601
      2.50897     -3.43645      5.81522         0.002833      0.000775      0.002659
     -1.11777      5.14875      4.83132        -0.002848     -0.001091     -0.000344
     -4.24513     -3.35716      7.81799         0.000017     -0.000075      0.000207
     -3.39664     -0.84077      7.89242        -0.001932      0.000772      0.001608
     -1.79852      0.17891      9.77776         0.001315      0.000299     -0.000095
     -1.80288      1.37787      2.46262        -0.000831      0.000798     -0.000969
     -1.78169      1.14663      7.32947        -0.002063      0.001064      0.000501
     -0.92000      1.82173      4.89426        -0.002740      0.000443     -0.000098
     -0.78036      3.50647      6.93978         0.001860      0.000044     -0.000152
     -0.78573     -1.31614      7.79719        -0.002023      0.000686     -0.001429
     -0.57028     -1.02576     11.86671        -0.002180     -0.000411      0.001220
     -0.21020     -4.42921      4.74222         0.022391      0.005623     -0.007496
      0.64783     -3.50184      7.71331        -0.002409     -0.000016     -0.000119
      0.79793      5.60507      6.64031        -0.002832      0.003142     -0.001153
      0.76608      1.13257      2.91434        -0.001697     -0.001389      0.001845
      0.87998     -1.82188      9.80911        -0.003953      0.000216     -0.000089
      0.85114      1.40971      6.88497        -0.002323     -0.002225     -0.000855
      1.43713     -4.96142      9.80289        -0.003760     -0.000934     -0.000306
      1.89208     -1.21361      7.45772        -0.001519     -0.000900      0.000823
      1.79092     -0.39830      4.86313         0.002665     -0.001280      0.000339
     -2.12463      1.09941     12.19316         0.000107      0.001449     -0.000411
      2.04206     -1.32392     12.15121        -0.001280     -0.000982     -0.000970
     -1.79186      5.87545      7.25220        -0.002967     -0.002187      0.000186
      3.35400      1.15666      3.35846        -0.000987     -0.001807     -0.003304
      3.65382      0.89145      6.62566        -0.001387     -0.000547      0.002492
      4.48069      3.40551      6.93834        -0.002168     -0.000192     -0.000144
     -4.65942     -1.82303      8.16496        -0.002675     -0.000497     -0.000139
     -1.92512     -0.22894      8.19191        -0.002736      0.001071      0.000060
     -1.91122     -0.27822     11.34472        -0.001833      0.001679     -0.000197
     -0.70753      5.03858      6.39233        -0.003102      0.000026     -0.000994
     -0.59879      1.92987      6.48749        -0.003053     -0.000253     -0.000490
     -0.56236      1.96623      3.31388        -0.002286      0.000063      0.000217
      0.68597     -1.93038      8.20333        -0.004848     -0.000222     -0.000445
      0.71698     -1.92563     11.41106        -0.004063     -0.000340      0.000092
      0.82441     -5.01018      8.30620        -0.003449     -0.000302     -0.001797
      2.02125      0.23303      3.39318        -0.001801     -0.002553     -0.000636
      4.88100      1.87750      6.46705        -0.003503     -0.000318      0.000393
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89957265 eV

  ML energy  without entropy=     -320.89957265  ML energy(sigma->0) =     -320.89957265

      MLFF:  cpu time      0.0102: real time      0.0187
     LOOP+:  cpu time      0.0102: real time      0.0187

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.68663437 E(eV): -.32089957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2027  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33500   -14.15367   -13.91304     0.72244    -0.57492    -0.80342
  in kB     -28.54570   -28.18460   -27.70544     1.43861    -1.14485    -1.59988
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.545     -28.185     -27.705       1.439      -1.145      -1.600
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07696      0.22936      6.51215        -0.001609     -0.001793      0.001266
      0.79611     -3.89037      4.83791         0.017922      0.001203     -0.000857
      1.98513     -3.18368      4.88064         0.017897      0.000673      0.006274
      1.77211     -2.03131      4.87436         0.003676      0.000164      0.000665
     -1.41899      3.44146      8.85801         0.006004      0.000137      0.002592
      2.50935     -3.43635      5.81557         0.002819      0.000773      0.002648
     -1.11784      5.14872      4.83131        -0.002839     -0.001078     -0.000343
     -4.24513     -3.35716      7.81799         0.000015     -0.000075      0.000214
     -3.39669     -0.84075      7.89246        -0.001923      0.000769      0.001600
     -1.79849      0.17892      9.77776         0.001315      0.000287     -0.000092
     -1.80290      1.37789      2.46260        -0.000824      0.000793     -0.000972
     -1.78174      1.14666      7.32948        -0.002051      0.001060      0.000507
     -0.92007      1.82174      4.89426        -0.002743      0.000436     -0.000097
     -0.78032      3.50647      6.93978         0.001845      0.000045     -0.000156
     -0.78578     -1.31613      7.79716        -0.002014      0.000681     -0.001430
     -0.57034     -1.02577     11.86674        -0.002171     -0.000412      0.001223
     -0.20964     -4.42907      4.74204         0.022304      0.005608     -0.007491
      0.64777     -3.50184      7.71331        -0.002394     -0.000015     -0.000124
      0.79786      5.60514      6.64028        -0.002821      0.003125     -0.001146
      0.76604      1.13254      2.91438        -0.001691     -0.001383      0.001847
      0.87988     -1.82188      9.80910        -0.003949      0.000209     -0.000088
      0.85109      1.40966      6.88495        -0.002312     -0.002209     -0.000862
      1.43703     -4.96144      9.80289        -0.003747     -0.000927     -0.000306
      1.89204     -1.21363      7.45773        -0.001513     -0.000889      0.000829
      1.79099     -0.39834      4.86313         0.002660     -0.001279      0.000340
     -2.12462      1.09944     12.19315         0.000105      0.001439     -0.000409
      2.04203     -1.32395     12.15118        -0.001272     -0.000979     -0.000971
     -1.79193      5.87540      7.25220        -0.002954     -0.002176      0.000187
      3.35398      1.15661      3.35838        -0.000984     -0.001795     -0.003290
      3.65379      0.89144      6.62572        -0.001379     -0.000545      0.002483
      4.48063      3.40551      6.93833        -0.002156     -0.000194     -0.000138
     -4.65946     -1.82304      8.16496        -0.002664     -0.000492     -0.000138
     -1.92516     -0.22893      8.19191        -0.002721      0.001061      0.000062
     -1.91124     -0.27820     11.34471        -0.001824      0.001664     -0.000191
     -0.70757      5.03858      6.39231        -0.003093      0.000029     -0.000991
     -0.59883      1.92986      6.48749        -0.003046     -0.000250     -0.000490
     -0.56240      1.96623      3.31388        -0.002282      0.000061      0.000222
      0.68590     -1.93038      8.20332        -0.004829     -0.000223     -0.000445
      0.71693     -1.92564     11.41107        -0.004048     -0.000344      0.000096
      0.82436     -5.01018      8.30617        -0.003433     -0.000298     -0.001793
      2.02122      0.23300      3.39317        -0.001791     -0.002542     -0.000626
      4.88095      1.87749      6.46706        -0.003486     -0.000318      0.000390
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89962592 eV

  ML energy  without entropy=     -320.89962592  ML energy(sigma->0) =     -320.89962592

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.68822140 E(eV): -.32089963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2028  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33519   -14.15344   -13.91360     0.72245    -0.57442    -0.80373
  in kB     -28.54607   -28.18415   -27.70655     1.43864    -1.14386    -1.60049
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.546     -28.184     -27.707       1.439      -1.144      -1.600
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07694      0.22933      6.51217        -0.001601     -0.001782      0.001264
      0.79670     -3.89033      4.83789         0.017852      0.001202     -0.000867
      1.98572     -3.18366      4.88085         0.017826      0.000673      0.006246
      1.77260     -2.03128      4.87445         0.003662      0.000164      0.000662
     -1.41820      3.44147      8.85835         0.005982      0.000137      0.002583
      2.50972     -3.43624      5.81592         0.002806      0.000770      0.002638
     -1.11791      5.14869      4.83130        -0.002829     -0.001064     -0.000342
     -4.24513     -3.35716      7.81799         0.000014     -0.000075      0.000222
     -3.39674     -0.84073      7.89250        -0.001914      0.000766      0.001593
     -1.79846      0.17893      9.77776         0.001315      0.000274     -0.000089
     -1.80292      1.37791      2.46257        -0.000816      0.000787     -0.000975
     -1.78180      1.14669      7.32949        -0.002038      0.001057      0.000513
     -0.92013      1.82176      4.89426        -0.002746      0.000430     -0.000096
     -0.78027      3.50647      6.93978         0.001830      0.000046     -0.000160
     -0.78583     -1.31611      7.79713        -0.002006      0.000675     -0.001431
     -0.57039     -1.02578     11.86676        -0.002162     -0.000414      0.001226
     -0.20909     -4.42893      4.74186         0.022218      0.005594     -0.007487
      0.64771     -3.50184      7.71330        -0.002378     -0.000015     -0.000130
      0.79779      5.60522      6.64026        -0.002810      0.003109     -0.001138
      0.76600      1.13250      2.91442        -0.001684     -0.001377      0.001850
      0.87978     -1.82187      9.80910        -0.003944      0.000202     -0.000087
      0.85103      1.40960      6.88493        -0.002302     -0.002193     -0.000870
      1.43694     -4.96146      9.80288        -0.003733     -0.000919     -0.000307
      1.89200     -1.21365      7.45775        -0.001506     -0.000878      0.000834
      1.79105     -0.39837      4.86314         0.002656     -0.001277      0.000342
     -2.12462      1.09948     12.19314         0.000104      0.001430     -0.000407
      2.04200     -1.32397     12.15116        -0.001264     -0.000976     -0.000972
     -1.79200      5.87535      7.25221        -0.002942     -0.002164      0.000188
      3.35395      1.15657      3.35829        -0.000981     -0.001784     -0.003277
      3.65375      0.89142      6.62578        -0.001371     -0.000544      0.002474
      4.48058      3.40550      6.93833        -0.002144     -0.000195     -0.000131
     -4.65950     -1.82304      8.16495        -0.002654     -0.000488     -0.000136
     -1.92520     -0.22891      8.19191        -0.002707      0.001051      0.000063
     -1.91127     -0.27817     11.34471        -0.001815      0.001649     -0.000184
     -0.70762      5.03858      6.39230        -0.003084      0.000032     -0.000987
     -0.59888      1.92986      6.48748        -0.003039     -0.000246     -0.000490
     -0.56243      1.96623      3.31388        -0.002278      0.000059      0.000228
      0.68583     -1.93038      8.20331        -0.004811     -0.000223     -0.000444
      0.71687     -1.92564     11.41107        -0.004033     -0.000347      0.000099
      0.82431     -5.01019      8.30615        -0.003418     -0.000294     -0.001790
      2.02120      0.23296      3.39316        -0.001781     -0.002531     -0.000617
      4.88090      1.87749      6.46706        -0.003469     -0.000317      0.000388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89967898 eV

  ML energy  without entropy=     -320.89967898  ML energy(sigma->0) =     -320.89967898

      MLFF:  cpu time      0.0099: real time      0.0167
     LOOP+:  cpu time      0.0099: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.68980809 E(eV): -.32089968E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2029  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33537   -14.15321   -13.91417     0.72246    -0.57392    -0.80403
  in kB     -28.54644   -28.18369   -27.70768     1.43866    -1.14287    -1.60109
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.546     -28.184     -27.708       1.439      -1.143      -1.601
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07691      0.22931      6.51219        -0.001593     -0.001771      0.001262
      0.79730     -3.89029      4.83786         0.017781      0.001202     -0.000877
      1.98631     -3.18364      4.88106         0.017755      0.000673      0.006218
      1.77308     -2.03126      4.87454         0.003648      0.000164      0.000658
     -1.41741      3.44149      8.85870         0.005960      0.000137      0.002574
      2.51010     -3.43614      5.81628         0.002792      0.000768      0.002628
     -1.11798      5.14866      4.83129        -0.002820     -0.001050     -0.000341
     -4.24513     -3.35716      7.81800         0.000013     -0.000075      0.000229
     -3.39679     -0.84071      7.89254        -0.001906      0.000762      0.001585
     -1.79843      0.17894      9.77775         0.001315      0.000262     -0.000087
     -1.80294      1.37793      2.46255        -0.000809      0.000782     -0.000977
     -1.78185      1.14671      7.32950        -0.002027      0.001053      0.000519
     -0.92020      1.82177      4.89426        -0.002749      0.000423     -0.000095
     -0.78022      3.50647      6.93977         0.001815      0.000047     -0.000165
     -0.78588     -1.31609      7.79709        -0.001998      0.000670     -0.001432
     -0.57044     -1.02579     11.86679        -0.002154     -0.000416      0.001229
     -0.20854     -4.42879      4.74167         0.022131      0.005580     -0.007482
      0.64765     -3.50184      7.71330        -0.002363     -0.000014     -0.000135
      0.79772      5.60530      6.64023        -0.002798      0.003092     -0.001131
      0.76596      1.13247      2.91447        -0.001677     -0.001372      0.001853
      0.87969     -1.82186      9.80910        -0.003940      0.000194     -0.000085
      0.85097      1.40954      6.88491        -0.002291     -0.002178     -0.000878
      1.43685     -4.96149      9.80287        -0.003720     -0.000911     -0.000307
      1.89197     -1.21368      7.45777        -0.001499     -0.000867      0.000840
      1.79112     -0.39840      4.86315         0.002652     -0.001276      0.000344
     -2.12462      1.09952     12.19313         0.000103      0.001421     -0.000405
      2.04196     -1.32399     12.15114        -0.001256     -0.000973     -0.000973
     -1.79208      5.87529      7.25221        -0.002930     -0.002153      0.000188
      3.35393      1.15652      3.35821        -0.000978     -0.001773     -0.003263
      3.65372      0.89141      6.62584        -0.001364     -0.000542      0.002465
      4.48052      3.40550      6.93832        -0.002133     -0.000197     -0.000125
     -4.65954     -1.82305      8.16495        -0.002643     -0.000483     -0.000134
     -1.92524     -0.22890      8.19191        -0.002693      0.001041      0.000065
     -1.91129     -0.27815     11.34470        -0.001807      0.001633     -0.000178
     -0.70766      5.03858      6.39229        -0.003076      0.000035     -0.000984
     -0.59892      1.92986      6.48747        -0.003033     -0.000243     -0.000490
     -0.56246      1.96623      3.31388        -0.002274      0.000057      0.000233
      0.68576     -1.93039      8.20331        -0.004793     -0.000224     -0.000444
      0.71681     -1.92565     11.41107        -0.004019     -0.000351      0.000103
      0.82426     -5.01019      8.30612        -0.003403     -0.000291     -0.001787
      2.02117      0.23293      3.39315        -0.001770     -0.002519     -0.000608
      4.88085      1.87749      6.46707        -0.003452     -0.000316      0.000385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89973182 eV

  ML energy  without entropy=     -320.89973182  ML energy(sigma->0) =     -320.89973182

      MLFF:  cpu time      0.0104: real time      0.0146
     LOOP+:  cpu time      0.0104: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.69139446 E(eV): -.32089973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2030  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33556   -14.15298   -13.91473     0.72248    -0.57343    -0.80433
  in kB     -28.54681   -28.18324   -27.70880     1.43869    -1.14188    -1.60169
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.546     -28.183     -27.709       1.439      -1.142      -1.602
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07689      0.22928      6.51220        -0.001585     -0.001761      0.001259
      0.79789     -3.89025      4.83784         0.017710      0.001202     -0.000886
      1.98691     -3.18362      4.88127         0.017684      0.000672      0.006190
      1.77357     -2.03124      4.87463         0.003634      0.000164      0.000655
     -1.41661      3.44151      8.85904         0.005938      0.000137      0.002565
      2.51048     -3.43604      5.81663         0.002779      0.000766      0.002618
     -1.11805      5.14863      4.83128        -0.002810     -0.001037     -0.000340
     -4.24513     -3.35716      7.81800         0.000012     -0.000075      0.000237
     -3.39684     -0.84069      7.89258        -0.001897      0.000759      0.001578
     -1.79840      0.17895      9.77775         0.001315      0.000250     -0.000084
     -1.80297      1.37795      2.46253        -0.000801      0.000776     -0.000979
     -1.78190      1.14674      7.32951        -0.002015      0.001049      0.000525
     -0.92026      1.82178      4.89425        -0.002752      0.000416     -0.000094
     -0.78017      3.50647      6.93977         0.001800      0.000047     -0.000169
     -0.78593     -1.31607      7.79706        -0.001990      0.000665     -0.001433
     -0.57050     -1.02580     11.86682        -0.002145     -0.000418      0.001232
     -0.20798     -4.42866      4.74149         0.022044      0.005566     -0.007477
      0.64759     -3.50184      7.71330        -0.002347     -0.000013     -0.000140
      0.79765      5.60538      6.64020        -0.002787      0.003076     -0.001124
      0.76592      1.13243      2.91451        -0.001671     -0.001366      0.001856
      0.87959     -1.82186      9.80910        -0.003935      0.000187     -0.000084
      0.85091      1.40949      6.88489        -0.002280     -0.002163     -0.000885
      1.43675     -4.96151      9.80286        -0.003706     -0.000903     -0.000307
      1.89193     -1.21370      7.45779        -0.001493     -0.000857      0.000845
      1.79118     -0.39843      4.86316         0.002647     -0.001275      0.000346
     -2.12462      1.09955     12.19312         0.000101      0.001411     -0.000403
      2.04193     -1.32402     12.15111        -0.001248     -0.000970     -0.000974
     -1.79215      5.87524      7.25222        -0.002918     -0.002142      0.000189
      3.35390      1.15648      3.35813        -0.000975     -0.001762     -0.003249
      3.65369      0.89140      6.62590        -0.001356     -0.000540      0.002455
      4.48047      3.40550      6.93832        -0.002121     -0.000199     -0.000118
     -4.65957     -1.82306      8.16495        -0.002633     -0.000478     -0.000133
     -1.92528     -0.22888      8.19191        -0.002679      0.001031      0.000067
     -1.91132     -0.27812     11.34470        -0.001798      0.001618     -0.000172
     -0.70770      5.03858      6.39227        -0.003067      0.000038     -0.000980
     -0.59896      1.92985      6.48747        -0.003027     -0.000240     -0.000490
     -0.56249      1.96624      3.31389        -0.002270      0.000054      0.000239
      0.68570     -1.93039      8.20330        -0.004775     -0.000224     -0.000443
      0.71676     -1.92565     11.41107        -0.004004     -0.000354      0.000106
      0.82421     -5.01019      8.30610        -0.003388     -0.000287     -0.001784
      2.02115      0.23289      3.39314        -0.001760     -0.002507     -0.000599
      4.88080      1.87748      6.46708        -0.003435     -0.000316      0.000382
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89978446 eV

  ML energy  without entropy=     -320.89978446  ML energy(sigma->0) =     -320.89978446

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.69298049 E(eV): -.32089978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2031  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33575   -14.15276   -13.91530     0.72249    -0.57293    -0.80463
  in kB     -28.54718   -28.18279   -27.70993     1.43871    -1.14089    -1.60229
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.547     -28.183     -27.710       1.439      -1.141      -1.602
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07687      0.22925      6.51222        -0.001576     -0.001750      0.001257
      0.79848     -3.89021      4.83781         0.017640      0.001201     -0.000895
      1.98750     -3.18360      4.88147         0.017613      0.000672      0.006163
      1.77406     -2.03122      4.87472         0.003620      0.000164      0.000652
     -1.41582      3.44153      8.85938         0.005916      0.000137      0.002556
      2.51085     -3.43594      5.81698         0.002766      0.000763      0.002608
     -1.11813      5.14860      4.83127        -0.002800     -0.001023     -0.000338
     -4.24513     -3.35716      7.81800         0.000011     -0.000075      0.000244
     -3.39688     -0.84067      7.89262        -0.001888      0.000755      0.001571
     -1.79836      0.17896      9.77775         0.001314      0.000238     -0.000082
     -1.80299      1.37797      2.46250        -0.000793      0.000771     -0.000982
     -1.78195      1.14676      7.32952        -0.002003      0.001046      0.000531
     -0.92033      1.82179      4.89425        -0.002755      0.000410     -0.000093
     -0.78013      3.50648      6.93977         0.001786      0.000048     -0.000173
     -0.78598     -1.31606      7.79702        -0.001981      0.000660     -0.001433
     -0.57055     -1.02581     11.86685        -0.002136     -0.000420      0.001235
     -0.20743     -4.42852      4.74131         0.021958      0.005552     -0.007472
      0.64753     -3.50184      7.71330        -0.002332     -0.000012     -0.000145
      0.79758      5.60546      6.64017        -0.002776      0.003060     -0.001116
      0.76587      1.13240      2.91456        -0.001664     -0.001360      0.001859
      0.87950     -1.82185      9.80910        -0.003930      0.000180     -0.000082
      0.85085      1.40943      6.88487        -0.002269     -0.002148     -0.000892
      1.43666     -4.96154      9.80286        -0.003693     -0.000895     -0.000307
      1.89189     -1.21372      7.45781        -0.001486     -0.000846      0.000850
      1.79125     -0.39846      4.86317         0.002643     -0.001273      0.000348
     -2.12461      1.09959     12.19311         0.000100      0.001402     -0.000402
      2.04190     -1.32404     12.15109        -0.001241     -0.000968     -0.000975
     -1.79222      5.87518      7.25222        -0.002906     -0.002131      0.000190
      3.35388      1.15643      3.35805        -0.000972     -0.001751     -0.003236
      3.65365      0.89138      6.62596        -0.001349     -0.000539      0.002446
      4.48042      3.40549      6.93831        -0.002109     -0.000200     -0.000112
     -4.65961     -1.82306      8.16495        -0.002622     -0.000473     -0.000131
     -1.92532     -0.22887      8.19191        -0.002665      0.001021      0.000069
     -1.91135     -0.27810     11.34470        -0.001789      0.001602     -0.000165
     -0.70775      5.03858      6.39226        -0.003058      0.000041     -0.000977
     -0.59901      1.92985      6.48746        -0.003021     -0.000236     -0.000490
     -0.56252      1.96624      3.31389        -0.002266      0.000052      0.000244
      0.68563     -1.93039      8.20329        -0.004757     -0.000224     -0.000442
      0.71670     -1.92565     11.41107        -0.003990     -0.000358      0.000110
      0.82416     -5.01020      8.30607        -0.003373     -0.000284     -0.001781
      2.02112      0.23285      3.39313        -0.001749     -0.002495     -0.000590
      4.88075      1.87748      6.46708        -0.003418     -0.000315      0.000380
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89983689 eV

  ML energy  without entropy=     -320.89983689  ML energy(sigma->0) =     -320.89983689

      MLFF:  cpu time      0.0116: real time      0.0124
     LOOP+:  cpu time      0.0116: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.69456620 E(eV): -.32089984E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2032  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33593   -14.15253   -13.91587     0.72250    -0.57243    -0.80493
  in kB     -28.54756   -28.18234   -27.71106     1.43873    -1.13991    -1.60289
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.547     -28.182     -27.711       1.439      -1.140      -1.603
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07684      0.22923      6.51224        -0.001568     -0.001739      0.001255
      0.79908     -3.89017      4.83778         0.017569      0.001201     -0.000905
      1.98809     -3.18358      4.88168         0.017542      0.000672      0.006135
      1.77455     -2.03120      4.87481         0.003606      0.000164      0.000648
     -1.41503      3.44154      8.85972         0.005895      0.000137      0.002547
      2.51123     -3.43584      5.81733         0.002752      0.000761      0.002598
     -1.11820      5.14858      4.83127        -0.002791     -0.001010     -0.000337
     -4.24513     -3.35717      7.81801         0.000010     -0.000075      0.000251
     -3.39693     -0.84065      7.89266        -0.001879      0.000752      0.001563
     -1.79833      0.17897      9.77775         0.001314      0.000226     -0.000080
     -1.80301      1.37799      2.46248        -0.000785      0.000765     -0.000984
     -1.78200      1.14679      7.32954        -0.001991      0.001042      0.000537
     -0.92040      1.82180      4.89425        -0.002758      0.000403     -0.000091
     -0.78008      3.50648      6.93976         0.001771      0.000049     -0.000177
     -0.78603     -1.31604      7.79699        -0.001973      0.000655     -0.001434
     -0.57061     -1.02582     11.86688        -0.002128     -0.000421      0.001237
     -0.20688     -4.42838      4.74113         0.021871      0.005539     -0.007467
      0.64747     -3.50184      7.71329        -0.002316     -0.000011     -0.000150
      0.79751      5.60554      6.64014        -0.002764      0.003043     -0.001109
      0.76583      1.13236      2.91460        -0.001657     -0.001355      0.001861
      0.87940     -1.82185      9.80909        -0.003926      0.000173     -0.000081
      0.85080      1.40938      6.88485        -0.002257     -0.002133     -0.000900
      1.43657     -4.96156      9.80285        -0.003679     -0.000887     -0.000307
      1.89185     -1.21375      7.45783        -0.001480     -0.000836      0.000856
      1.79131     -0.39849      4.86317         0.002639     -0.001272      0.000350
     -2.12461      1.09962     12.19310         0.000098      0.001393     -0.000400
      2.04187     -1.32407     12.15107        -0.001233     -0.000965     -0.000976
     -1.79230      5.87513      7.25223        -0.002893     -0.002120      0.000191
      3.35386      1.15639      3.35797        -0.000969     -0.001739     -0.003222
      3.65362      0.89137      6.62603        -0.001341     -0.000537      0.002437
      4.48036      3.40549      6.93831        -0.002097     -0.000201     -0.000105
     -4.65965     -1.82307      8.16495        -0.002612     -0.000469     -0.000130
     -1.92536     -0.22885      8.19191        -0.002651      0.001011      0.000071
     -1.91137     -0.27808     11.34470        -0.001781      0.001586     -0.000159
     -0.70779      5.03858      6.39224        -0.003049      0.000044     -0.000973
     -0.59905      1.92985      6.48745        -0.003015     -0.000233     -0.000491
     -0.56255      1.96624      3.31389        -0.002261      0.000050      0.000249
      0.68556     -1.93040      8.20329        -0.004739     -0.000225     -0.000442
      0.71664     -1.92566     11.41107        -0.003975     -0.000361      0.000114
      0.82412     -5.01020      8.30605        -0.003358     -0.000280     -0.001778
      2.02109      0.23282      3.39312        -0.001738     -0.002483     -0.000581
      4.88070      1.87747      6.46709        -0.003401     -0.000315      0.000377
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89988910 eV

  ML energy  without entropy=     -320.89988910  ML energy(sigma->0) =     -320.89988910

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.69615158 E(eV): -.32089989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2033  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33612   -14.15231   -13.91644     0.72251    -0.57194    -0.80524
  in kB     -28.54793   -28.18189   -27.71220     1.43875    -1.13892    -1.60349
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.548     -28.182     -27.712       1.439      -1.139      -1.603
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07682      0.22920      6.51226        -0.001560     -0.001728      0.001253
      0.79967     -3.89013      4.83776         0.017499      0.001201     -0.000914
      1.98868     -3.18355      4.88189         0.017472      0.000672      0.006108
      1.77503     -2.03118      4.87490         0.003591      0.000164      0.000645
     -1.41423      3.44156      8.86007         0.005873      0.000137      0.002538
      2.51160     -3.43573      5.81768         0.002739      0.000759      0.002587
     -1.11827      5.14855      4.83126        -0.002781     -0.000996     -0.000336
     -4.24513     -3.35717      7.81801         0.000009     -0.000075      0.000258
     -3.39698     -0.84063      7.89270        -0.001871      0.000749      0.001556
     -1.79830      0.17898      9.77774         0.001314      0.000214     -0.000077
     -1.80303      1.37801      2.46246        -0.000777      0.000760     -0.000986
     -1.78205      1.14682      7.32955        -0.001979      0.001038      0.000543
     -0.92046      1.82181      4.89425        -0.002761      0.000396     -0.000090
     -0.78003      3.50648      6.93976         0.001756      0.000050     -0.000181
     -0.78608     -1.31602      7.79695        -0.001965      0.000649     -0.001435
     -0.57066     -1.02583     11.86691        -0.002119     -0.000423      0.001240
     -0.20632     -4.42824      4.74094         0.021784      0.005525     -0.007462
      0.64741     -3.50185      7.71329        -0.002301     -0.000011     -0.000155
      0.79744      5.60561      6.64011        -0.002753      0.003027     -0.001102
      0.76579      1.13233      2.91465        -0.001651     -0.001349      0.001864
      0.87930     -1.82184      9.80909        -0.003921      0.000166     -0.000080
      0.85074      1.40932      6.88483        -0.002246     -0.002118     -0.000907
      1.43648     -4.96158      9.80284        -0.003665     -0.000880     -0.000307
      1.89181     -1.21377      7.45785        -0.001474     -0.000825      0.000861
      1.79138     -0.39852      4.86318         0.002634     -0.001270      0.000352
     -2.12461      1.09966     12.19309         0.000097      0.001384     -0.000398
      2.04184     -1.32409     12.15104        -0.001226     -0.000962     -0.000977
     -1.79237      5.87507      7.25223        -0.002881     -0.002109      0.000192
      3.35383      1.15634      3.35788        -0.000966     -0.001728     -0.003208
      3.65358      0.89136      6.62609        -0.001333     -0.000535      0.002427
      4.48031      3.40548      6.93831        -0.002085     -0.000203     -0.000099
     -4.65969     -1.82308      8.16494        -0.002602     -0.000464     -0.000128
     -1.92539     -0.22884      8.19191        -0.002637      0.001001      0.000072
     -1.91140     -0.27805     11.34469        -0.001772      0.001570     -0.000152
     -0.70783      5.03858      6.39223        -0.003040      0.000046     -0.000970
     -0.59909      1.92984      6.48745        -0.003009     -0.000230     -0.000491
     -0.56259      1.96624      3.31390        -0.002257      0.000047      0.000254
      0.68549     -1.93040      8.20328        -0.004720     -0.000225     -0.000441
      0.71658     -1.92566     11.41107        -0.003961     -0.000365      0.000117
      0.82407     -5.01021      8.30602        -0.003343     -0.000277     -0.001775
      2.02107      0.23278      3.39311        -0.001728     -0.002471     -0.000571
      4.88065      1.87747      6.46709        -0.003385     -0.000315      0.000374
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89994111 eV

  ML energy  without entropy=     -320.89994111  ML energy(sigma->0) =     -320.89994111

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.69773663 E(eV): -.32089994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2034  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33631   -14.15208   -13.91701     0.72252    -0.57145    -0.80554
  in kB     -28.54830   -28.18144   -27.71335     1.43877    -1.13794    -1.60409
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.548     -28.181     -27.713       1.439      -1.138      -1.604
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07680      0.22917      6.51228        -0.001551     -0.001717      0.001250
      0.80026     -3.89009      4.83773         0.017429      0.001201     -0.000923
      1.98927     -3.18353      4.88210         0.017401      0.000671      0.006082
      1.77552     -2.03116      4.87499         0.003577      0.000165      0.000642
     -1.41344      3.44158      8.86041         0.005851      0.000137      0.002529
      2.51198     -3.43563      5.81803         0.002725      0.000757      0.002577
     -1.11834      5.14852      4.83125        -0.002771     -0.000983     -0.000335
     -4.24513     -3.35717      7.81802         0.000008     -0.000075      0.000266
     -3.39703     -0.84061      7.89274        -0.001862      0.000745      0.001548
     -1.79827      0.17898      9.77774         0.001314      0.000203     -0.000075
     -1.80305      1.37803      2.46243        -0.000769      0.000754     -0.000988
     -1.78210      1.14684      7.32956        -0.001967      0.001035      0.000548
     -0.92053      1.82182      4.89424        -0.002763      0.000389     -0.000089
     -0.77999      3.50648      6.93976         0.001742      0.000051     -0.000185
     -0.78613     -1.31601      7.79692        -0.001957      0.000644     -0.001436
     -0.57071     -1.02584     11.86694        -0.002110     -0.000425      0.001243
     -0.20577     -4.42810      4.74076         0.021698      0.005512     -0.007456
      0.64735     -3.50185      7.71329        -0.002285     -0.000010     -0.000160
      0.79737      5.60569      6.64008        -0.002742      0.003011     -0.001095
      0.76575      1.13230      2.91469        -0.001645     -0.001343      0.001867
      0.87920     -1.82184      9.80909        -0.003916      0.000159     -0.000078
      0.85068      1.40927      6.88481        -0.002236     -0.002103     -0.000914
      1.43638     -4.96161      9.80283        -0.003652     -0.000872     -0.000307
      1.89178     -1.21379      7.45787        -0.001467     -0.000815      0.000866
      1.79144     -0.39855      4.86319         0.002630     -0.001269      0.000353
     -2.12461      1.09970     12.19308         0.000096      0.001375     -0.000396
      2.04180     -1.32412     12.15102        -0.001218     -0.000959     -0.000978
     -1.79244      5.87502      7.25223        -0.002869     -0.002098      0.000193
      3.35381      1.15630      3.35780        -0.000962     -0.001717     -0.003195
      3.65355      0.89134      6.62615        -0.001326     -0.000533      0.002418
      4.48026      3.40548      6.93830        -0.002073     -0.000204     -0.000093
     -4.65972     -1.82309      8.16494        -0.002591     -0.000459     -0.000126
     -1.92543     -0.22882      8.19191        -0.002623      0.000990      0.000074
     -1.91142     -0.27803     11.34469        -0.001763      0.001555     -0.000146
     -0.70788      5.03858      6.39222        -0.003030      0.000049     -0.000967
     -0.59913      1.92984      6.48744        -0.003003     -0.000227     -0.000491
     -0.56262      1.96624      3.31390        -0.002253      0.000045      0.000259
      0.68542     -1.93040      8.20328        -0.004702     -0.000225     -0.000441
      0.71653     -1.92567     11.41107        -0.003947     -0.000368      0.000121
      0.82402     -5.01021      8.30600        -0.003329     -0.000273     -0.001772
      2.02104      0.23274      3.39310        -0.001717     -0.002459     -0.000562
      4.88060      1.87746      6.46710        -0.003368     -0.000314      0.000371
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.89999291 eV

  ML energy  without entropy=     -320.89999291  ML energy(sigma->0) =     -320.89999291

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.69932135 E(eV): -.32089999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2035  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33649   -14.15186   -13.91759     0.72253    -0.57095    -0.80584
  in kB     -28.54867   -28.18099   -27.71449     1.43879    -1.13695    -1.60468
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.548     -28.181     -27.714       1.439      -1.137      -1.605
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07677      0.22915      6.51230        -0.001543     -0.001706      0.001248
      0.80085     -3.89005      4.83770         0.017358      0.001201     -0.000931
      1.98986     -3.18351      4.88230         0.017331      0.000671      0.006055
      1.77600     -2.03114      4.87507         0.003563      0.000165      0.000638
     -1.41264      3.44160      8.86075         0.005830      0.000137      0.002520
      2.51235     -3.43553      5.81838         0.002711      0.000755      0.002566
     -1.11841      5.14849      4.83124        -0.002762     -0.000969     -0.000334
     -4.24513     -3.35717      7.81802         0.000006     -0.000075      0.000273
     -3.39707     -0.84059      7.89278        -0.001853      0.000742      0.001541
     -1.79824      0.17899      9.77774         0.001313      0.000191     -0.000072
     -1.80307      1.37805      2.46241        -0.000761      0.000749     -0.000990
     -1.78216      1.14687      7.32957        -0.001955      0.001031      0.000554
     -0.92060      1.82184      4.89424        -0.002766      0.000382     -0.000088
     -0.77994      3.50648      6.93975         0.001727      0.000051     -0.000189
     -0.78618     -1.31599      7.79688        -0.001949      0.000639     -0.001437
     -0.57077     -1.02585     11.86697        -0.002101     -0.000427      0.001245
     -0.20522     -4.42796      4.74057         0.021611      0.005499     -0.007451
      0.64729     -3.50185      7.71329        -0.002270     -0.000009     -0.000164
      0.79730      5.60577      6.64005        -0.002731      0.002994     -0.001087
      0.76571      1.13226      2.91474        -0.001638     -0.001337      0.001869
      0.87911     -1.82183      9.80909        -0.003911      0.000152     -0.000077
      0.85062      1.40921      6.88479        -0.002225     -0.002088     -0.000921
      1.43629     -4.96163      9.80283        -0.003638     -0.000865     -0.000308
      1.89174     -1.21381      7.45789        -0.001461     -0.000804      0.000871
      1.79151     -0.39859      4.86320         0.002625     -0.001267      0.000355
     -2.12460      1.09973     12.19307         0.000095      0.001366     -0.000395
      2.04177     -1.32414     12.15100        -0.001210     -0.000956     -0.000979
     -1.79252      5.87496      7.25224        -0.002857     -0.002086      0.000194
      3.35378      1.15625      3.35772        -0.000959     -0.001706     -0.003181
      3.65351      0.89133      6.62621        -0.001318     -0.000531      0.002409
      4.48020      3.40547      6.93830        -0.002061     -0.000205     -0.000087
     -4.65976     -1.82309      8.16494        -0.002581     -0.000455     -0.000125
     -1.92547     -0.22880      8.19192        -0.002609      0.000980      0.000075
     -1.91145     -0.27800     11.34469        -0.001755      0.001539     -0.000140
     -0.70792      5.03858      6.39220        -0.003021      0.000052     -0.000963
     -0.59918      1.92983      6.48743        -0.002997     -0.000224     -0.000491
     -0.56265      1.96624      3.31390        -0.002248      0.000042      0.000264
      0.68535     -1.93041      8.20327        -0.004684     -0.000225     -0.000440
      0.71647     -1.92567     11.41107        -0.003932     -0.000371      0.000124
      0.82397     -5.01022      8.30597        -0.003314     -0.000270     -0.001769
      2.02102      0.23271      3.39309        -0.001707     -0.002447     -0.000553
      4.88056      1.87746      6.46710        -0.003352     -0.000314      0.000369
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90004450 eV

  ML energy  without entropy=     -320.90004450  ML energy(sigma->0) =     -320.90004450

      MLFF:  cpu time      0.0114: real time      0.0176
     LOOP+:  cpu time      0.0114: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.70090574 E(eV): -.32090004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2036  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33668   -14.15163   -13.91817     0.72253    -0.57046    -0.80614
  in kB     -28.54904   -28.18055   -27.71564     1.43880    -1.13597    -1.60528
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.549     -28.181     -27.716       1.439      -1.136      -1.605
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07675      0.22912      6.51232        -0.001535     -0.001695      0.001246
      0.80144     -3.89001      4.83767         0.017288      0.001201     -0.000940
      1.99046     -3.18349      4.88251         0.017260      0.000671      0.006028
      1.77649     -2.03111      4.87516         0.003549      0.000165      0.000635
     -1.41185      3.44162      8.86109         0.005808      0.000137      0.002512
      2.51272     -3.43543      5.81873         0.002698      0.000752      0.002556
     -1.11848      5.14847      4.83123        -0.002752     -0.000956     -0.000332
     -4.24513     -3.35717      7.81803         0.000005     -0.000076      0.000280
     -3.39712     -0.84057      7.89282        -0.001845      0.000738      0.001534
     -1.79820      0.17900      9.77774         0.001313      0.000179     -0.000069
     -1.80309      1.37807      2.46238        -0.000753      0.000743     -0.000991
     -1.78221      1.14690      7.32958        -0.001943      0.001027      0.000559
     -0.92067      1.82185      4.89424        -0.002768      0.000376     -0.000086
     -0.77990      3.50648      6.93975         0.001712      0.000052     -0.000193
     -0.78623     -1.31597      7.79685        -0.001940      0.000634     -0.001437
     -0.57082     -1.02586     11.86700        -0.002092     -0.000429      0.001248
     -0.20466     -4.42782      4.74039         0.021524      0.005487     -0.007445
      0.64723     -3.50185      7.71328        -0.002255     -0.000009     -0.000169
      0.79723      5.60585      6.64003        -0.002720      0.002978     -0.001080
      0.76567      1.13223      2.91478        -0.001632     -0.001331      0.001872
      0.87901     -1.82182      9.80908        -0.003906      0.000145     -0.000075
      0.85057      1.40916      6.88477        -0.002215     -0.002073     -0.000928
      1.43620     -4.96165      9.80282        -0.003625     -0.000857     -0.000308
      1.89170     -1.21383      7.45791        -0.001454     -0.000794      0.000877
      1.79158     -0.39862      4.86321         0.002621     -0.001266      0.000356
     -2.12460      1.09977     12.19306         0.000093      0.001357     -0.000393
      2.04174     -1.32416     12.15097        -0.001203     -0.000953     -0.000980
     -1.79259      5.87491      7.25224        -0.002845     -0.002075      0.000195
      3.35376      1.15621      3.35764        -0.000956     -0.001695     -0.003168
      3.65348      0.89132      6.62627        -0.001310     -0.000530      0.002400
      4.48015      3.40547      6.93830        -0.002050     -0.000207     -0.000080
     -4.65980     -1.82310      8.16494        -0.002571     -0.000450     -0.000123
     -1.92551     -0.22879      8.19192        -0.002595      0.000970      0.000077
     -1.91147     -0.27798     11.34468        -0.001746      0.001524     -0.000133
     -0.70796      5.03858      6.39219        -0.003012      0.000055     -0.000960
     -0.59922      1.92983      6.48743        -0.002990     -0.000221     -0.000492
     -0.56268      1.96624      3.31390        -0.002244      0.000040      0.000269
      0.68529     -1.93041      8.20326        -0.004666     -0.000226     -0.000440
      0.71641     -1.92568     11.41108        -0.003918     -0.000374      0.000128
      0.82392     -5.01022      8.30595        -0.003300     -0.000266     -0.001766
      2.02099      0.23267      3.39308        -0.001697     -0.002435     -0.000544
      4.88051      1.87745      6.46711        -0.003335     -0.000314      0.000366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90009588 eV

  ML energy  without entropy=     -320.90009588  ML energy(sigma->0) =     -320.90009588

      MLFF:  cpu time      0.0156: real time      0.0162
     LOOP+:  cpu time      0.0156: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.70248981 E(eV): -.32090010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2037  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33687   -14.15140   -13.91875     0.72254    -0.56997    -0.80643
  in kB     -28.54941   -28.18010   -27.71680     1.43882    -1.13499    -1.60588
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.549     -28.180     -27.717       1.439      -1.135      -1.606
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07672      0.22909      6.51233        -0.001527     -0.001685      0.001244
      0.80204     -3.88997      4.83765         0.017218      0.001201     -0.000949
      1.99105     -3.18346      4.88272         0.017189      0.000671      0.006001
      1.77698     -2.03109      4.87525         0.003535      0.000165      0.000632
     -1.41106      3.44163      8.86144         0.005787      0.000138      0.002503
      2.51309     -3.43533      5.81908         0.002684      0.000750      0.002546
     -1.11855      5.14844      4.83122        -0.002743     -0.000943     -0.000331
     -4.24513     -3.35718      7.81803         0.000004     -0.000076      0.000287
     -3.39717     -0.84056      7.89286        -0.001836      0.000735      0.001526
     -1.79817      0.17901      9.77773         0.001312      0.000168     -0.000067
     -1.80311      1.37809      2.46236        -0.000745      0.000738     -0.000993
     -1.78226      1.14692      7.32960        -0.001931      0.001024      0.000565
     -0.92073      1.82186      4.89424        -0.002771      0.000369     -0.000085
     -0.77985      3.50648      6.93975         0.001698      0.000053     -0.000197
     -0.78628     -1.31596      7.79681        -0.001932      0.000629     -0.001438
     -0.57088     -1.02587     11.86703        -0.002083     -0.000430      0.001250
     -0.20411     -4.42768      4.74020         0.021438      0.005474     -0.007439
      0.64717     -3.50185      7.71328        -0.002239     -0.000008     -0.000174
      0.79716      5.60592      6.64000        -0.002710      0.002962     -0.001073
      0.76562      1.13219      2.91483        -0.001626     -0.001325      0.001874
      0.87891     -1.82182      9.80908        -0.003901      0.000139     -0.000074
      0.85051      1.40910      6.88475        -0.002205     -0.002058     -0.000936
      1.43610     -4.96168      9.80281        -0.003611     -0.000850     -0.000308
      1.89166     -1.21386      7.45793        -0.001448     -0.000784      0.000882
      1.79164     -0.39865      4.86322         0.002617     -0.001264      0.000357
     -2.12460      1.09980     12.19305         0.000092      0.001348     -0.000392
      2.04171     -1.32419     12.15095        -0.001196     -0.000951     -0.000981
     -1.79266      5.87486      7.25225        -0.002833     -0.002064      0.000196
      3.35373      1.15616      3.35756        -0.000952     -0.001683     -0.003154
      3.65344      0.89130      6.62633        -0.001303     -0.000528      0.002390
      4.48009      3.40546      6.93829        -0.002038     -0.000208     -0.000074
     -4.65984     -1.82311      8.16494        -0.002560     -0.000446     -0.000122
     -1.92555     -0.22877      8.19192        -0.002581      0.000960      0.000078
     -1.91150     -0.27796     11.34468        -0.001738      0.001508     -0.000127
     -0.70801      5.03858      6.39217        -0.003003      0.000057     -0.000956
     -0.59926      1.92983      6.48742        -0.002984     -0.000219     -0.000492
     -0.56272      1.96624      3.31391        -0.002239      0.000037      0.000274
      0.68522     -1.93041      8.20326        -0.004647     -0.000226     -0.000439
      0.71636     -1.92568     11.41108        -0.003904     -0.000378      0.000131
      0.82387     -5.01022      8.30592        -0.003285     -0.000263     -0.001763
      2.02097      0.23264      3.39308        -0.001686     -0.002424     -0.000535
      4.88046      1.87745      6.46712        -0.003318     -0.000313      0.000363
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90014705 eV

  ML energy  without entropy=     -320.90014705  ML energy(sigma->0) =     -320.90014705

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.70407355 E(eV): -.32090015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2038  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33705   -14.15118   -13.91933     0.72255    -0.56948    -0.80673
  in kB     -28.54978   -28.17965   -27.71796     1.43884    -1.13401    -1.60647
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.549     -28.180     -27.718       1.439      -1.134      -1.606
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07670      0.22907      6.51235        -0.001518     -0.001674      0.001242
      0.80263     -3.88993      4.83762         0.017148      0.001201     -0.000957
      1.99164     -3.18344      4.88293         0.017119      0.000672      0.005974
      1.77746     -2.03107      4.87534         0.003521      0.000166      0.000628
     -1.41026      3.44165      8.86178         0.005765      0.000138      0.002494
      2.51347     -3.43522      5.81943         0.002671      0.000747      0.002536
     -1.11862      5.14841      4.83121        -0.002733     -0.000929     -0.000330
     -4.24513     -3.35718      7.81804         0.000003     -0.000076      0.000294
     -3.39722     -0.84054      7.89290        -0.001828      0.000731      0.001519
     -1.79814      0.17901      9.77773         0.001312      0.000156     -0.000064
     -1.80313      1.37811      2.46234        -0.000738      0.000732     -0.000995
     -1.78231      1.14695      7.32961        -0.001920      0.001020      0.000570
     -0.92080      1.82187      4.89423        -0.002773      0.000362     -0.000084
     -0.77981      3.50648      6.93974         0.001683      0.000053     -0.000201
     -0.78633     -1.31594      7.79678        -0.001924      0.000624     -0.001439
     -0.57093     -1.02588     11.86706        -0.002074     -0.000432      0.001252
     -0.20356     -4.42754      4.74002         0.021351      0.005462     -0.007433
      0.64711     -3.50185      7.71328        -0.002224     -0.000007     -0.000179
      0.79709      5.60600      6.63997        -0.002699      0.002945     -0.001066
      0.76558      1.13216      2.91488        -0.001619     -0.001320      0.001877
      0.87881     -1.82181      9.80908        -0.003896      0.000132     -0.000073
      0.85045      1.40905      6.88472        -0.002195     -0.002043     -0.000943
      1.43601     -4.96170      9.80280        -0.003598     -0.000842     -0.000308
      1.89163     -1.21388      7.45795        -0.001442     -0.000774      0.000887
      1.79171     -0.39868      4.86322         0.002612     -0.001262      0.000358
     -2.12459      1.09984     12.19304         0.000091      0.001339     -0.000390
      2.04168     -1.32421     12.15092        -0.001188     -0.000948     -0.000982
     -1.79274      5.87480      7.25225        -0.002821     -0.002053      0.000197
      3.35371      1.15612      3.35748        -0.000949     -0.001672     -0.003141
      3.65341      0.89129      6.62640        -0.001295     -0.000526      0.002381
      4.48004      3.40546      6.93829        -0.002026     -0.000209     -0.000068
     -4.65988     -1.82311      8.16493        -0.002550     -0.000441     -0.000120
     -1.92559     -0.22876      8.19192        -0.002567      0.000950      0.000079
     -1.91153     -0.27793     11.34468        -0.001729      0.001493     -0.000121
     -0.70805      5.03858      6.39216        -0.002993      0.000060     -0.000953
     -0.59931      1.92982      6.48741        -0.002977     -0.000216     -0.000492
     -0.56275      1.96624      3.31391        -0.002235      0.000034      0.000279
      0.68515     -1.93041      8.20325        -0.004629     -0.000226     -0.000438
      0.71630     -1.92569     11.41108        -0.003889     -0.000381      0.000134
      0.82382     -5.01023      8.30590        -0.003270     -0.000259     -0.001759
      2.02094      0.23260      3.39307        -0.001676     -0.002412     -0.000526
      4.88041      1.87744      6.46712        -0.003301     -0.000313      0.000360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90019801 eV

  ML energy  without entropy=     -320.90019801  ML energy(sigma->0) =     -320.90019801

      MLFF:  cpu time      0.0108: real time      0.0130
     LOOP+:  cpu time      0.0108: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.70565696 E(eV): -.32090020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2039  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33723   -14.15096   -13.91991     0.72256    -0.56898    -0.80703
  in kB     -28.55015   -28.17920   -27.71912     1.43886    -1.13303    -1.60706
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.550     -28.179     -27.719       1.439      -1.133      -1.607
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07668      0.22904      6.51237        -0.001510     -0.001663      0.001240
      0.80322     -3.88989      4.83759         0.017079      0.001202     -0.000965
      1.99223     -3.18342      4.88313         0.017048      0.000672      0.005947
      1.77795     -2.03105      4.87543         0.003507      0.000166      0.000625
     -1.40947      3.44167      8.86212         0.005743      0.000138      0.002485
      2.51384     -3.43512      5.81978         0.002658      0.000744      0.002526
     -1.11869      5.14839      4.83121        -0.002723     -0.000916     -0.000329
     -4.24513     -3.35718      7.81805         0.000002     -0.000076      0.000301
     -3.39726     -0.84052      7.89294        -0.001819      0.000727      0.001511
     -1.79810      0.17902      9.77773         0.001311      0.000145     -0.000061
     -1.80315      1.37813      2.46231        -0.000730      0.000726     -0.000997
     -1.78236      1.14697      7.32962        -0.001908      0.001016      0.000576
     -0.92087      1.82188      4.89423        -0.002775      0.000355     -0.000082
     -0.77976      3.50648      6.93974         0.001669      0.000054     -0.000205
     -0.78638     -1.31592      7.79674        -0.001916      0.000618     -0.001439
     -0.57098     -1.02589     11.86709        -0.002065     -0.000434      0.001255
     -0.20301     -4.42740      4.73983         0.021265      0.005450     -0.007427
      0.64705     -3.50185      7.71327        -0.002209     -0.000006     -0.000184
      0.79702      5.60608      6.63994        -0.002688      0.002929     -0.001059
      0.76554      1.13212      2.91492        -0.001613     -0.001314      0.001879
      0.87872     -1.82181      9.80908        -0.003891      0.000125     -0.000071
      0.85040      1.40899      6.88470        -0.002185     -0.002027     -0.000950
      1.43592     -4.96172      9.80280        -0.003584     -0.000835     -0.000309
      1.89159     -1.21390      7.45797        -0.001435     -0.000763      0.000892
      1.79177     -0.39871      4.86323         0.002608     -0.001261      0.000359
     -2.12459      1.09987     12.19303         0.000090      0.001330     -0.000389
      2.04165     -1.32424     12.15090        -0.001181     -0.000945     -0.000983
     -1.79281      5.87475      7.25226        -0.002809     -0.002042      0.000198
      3.35368      1.15608      3.35739        -0.000946     -0.001661     -0.003127
      3.65338      0.89128      6.62646        -0.001288     -0.000525      0.002372
      4.47999      3.40545      6.93829        -0.002014     -0.000210     -0.000062
     -4.65991     -1.82312      8.16493        -0.002540     -0.000437     -0.000119
     -1.92563     -0.22875      8.19192        -0.002553      0.000940      0.000081
     -1.91155     -0.27791     11.34468        -0.001721      0.001477     -0.000115
     -0.70810      5.03858      6.39215        -0.002984      0.000062     -0.000950
     -0.59935      1.92982      6.48741        -0.002970     -0.000213     -0.000492
     -0.56278      1.96624      3.31391        -0.002230      0.000032      0.000284
      0.68508     -1.93042      8.20324        -0.004611     -0.000226     -0.000437
      0.71624     -1.92569     11.41108        -0.003875     -0.000384      0.000137
      0.82378     -5.01023      8.30587        -0.003255     -0.000256     -0.001756
      2.02092      0.23257      3.39306        -0.001666     -0.002401     -0.000517
      4.88036      1.87744      6.46713        -0.003284     -0.000313      0.000357
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90024877 eV

  ML energy  without entropy=     -320.90024877  ML energy(sigma->0) =     -320.90024877

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.70724004 E(eV): -.32090025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2040  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33742   -14.15073   -13.92050     0.72257    -0.56849    -0.80733
  in kB     -28.55051   -28.17875   -27.72029     1.43888    -1.13206    -1.60766
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.550     -28.179     -27.720       1.439      -1.132      -1.608
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07665      0.22901      6.51239        -0.001502     -0.001653      0.001238
      0.80381     -3.88985      4.83756         0.017009      0.001202     -0.000974
      1.99282     -3.18340      4.88334         0.016978      0.000672      0.005920
      1.77843     -2.03103      4.87551         0.003493      0.000166      0.000621
     -1.40868      3.44169      8.86247         0.005722      0.000138      0.002476
      2.51421     -3.43502      5.82013         0.002644      0.000742      0.002516
     -1.11876      5.14836      4.83120        -0.002714     -0.000903     -0.000328
     -4.24513     -3.35718      7.81805         0.000000     -0.000076      0.000308
     -3.39731     -0.84050      7.89297        -0.001810      0.000724      0.001504
     -1.79807      0.17903      9.77773         0.001311      0.000133     -0.000059
     -1.80317      1.37815      2.46229        -0.000723      0.000721     -0.000999
     -1.78241      1.14700      7.32964        -0.001896      0.001012      0.000581
     -0.92094      1.82189      4.89423        -0.002777      0.000349     -0.000081
     -0.77971      3.50649      6.93973         0.001655      0.000055     -0.000210
     -0.78643     -1.31591      7.79670        -0.001908      0.000613     -0.001440
     -0.57104     -1.02590     11.86712        -0.002057     -0.000436      0.001257
     -0.20245     -4.42727      4.73964         0.021179      0.005438     -0.007421
      0.64699     -3.50185      7.71327        -0.002194     -0.000006     -0.000188
      0.79695      5.60615      6.63991        -0.002677      0.002913     -0.001051
      0.76550      1.13209      2.91497        -0.001606     -0.001308      0.001881
      0.87862     -1.82181      9.80908        -0.003886      0.000119     -0.000070
      0.85034      1.40894      6.88468        -0.002175     -0.002012     -0.000957
      1.43583     -4.96174      9.80279        -0.003570     -0.000828     -0.000309
      1.89155     -1.21392      7.45799        -0.001429     -0.000753      0.000896
      1.79184     -0.39875      4.86324         0.002604     -0.001259      0.000360
     -2.12459      1.09991     12.19302         0.000089      0.001321     -0.000387
      2.04162     -1.32426     12.15087        -0.001173     -0.000942     -0.000983
     -1.79288      5.87470      7.25226        -0.002797     -0.002031      0.000199
      3.35366      1.15603      3.35731        -0.000943     -0.001650     -0.003114
      3.65334      0.89126      6.62652        -0.001280     -0.000523      0.002363
      4.47994      3.40545      6.93828        -0.002003     -0.000212     -0.000056
     -4.65995     -1.82313      8.16493        -0.002530     -0.000433     -0.000117
     -1.92566     -0.22873      8.19192        -0.002540      0.000930      0.000082
     -1.91158     -0.27789     11.34467        -0.001712      0.001462     -0.000109
     -0.70814      5.03859      6.39213        -0.002975      0.000065     -0.000946
     -0.59939      1.92982      6.48740        -0.002964     -0.000211     -0.000492
     -0.56281      1.96624      3.31392        -0.002226      0.000029      0.000289
      0.68501     -1.93042      8.20324        -0.004593     -0.000226     -0.000436
      0.71618     -1.92570     11.41108        -0.003860     -0.000387      0.000141
      0.82373     -5.01024      8.30585        -0.003240     -0.000253     -0.001753
      2.02089      0.23253      3.39305        -0.001656     -0.002389     -0.000508
      4.88031      1.87744      6.46713        -0.003267     -0.000312      0.000354
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90029932 eV

  ML energy  without entropy=     -320.90029932  ML energy(sigma->0) =     -320.90029932

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.70882280 E(eV): -.32090030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2041  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33760   -14.15051   -13.92109     0.72258    -0.56800    -0.80763
  in kB     -28.55087   -28.17831   -27.72146     1.43889    -1.13108    -1.60825
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.550     -28.178     -27.721       1.439      -1.131      -1.608
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07663      0.22899      6.51241        -0.001494     -0.001642      0.001235
      0.80440     -3.88981      4.83753         0.016939      0.001202     -0.000982
      1.99341     -3.18337      4.88355         0.016908      0.000673      0.005894
      1.77892     -2.03100      4.87560         0.003479      0.000166      0.000618
     -1.40788      3.44171      8.86281         0.005700      0.000138      0.002468
      2.51458     -3.43492      5.82048         0.002630      0.000739      0.002506
     -1.11883      5.14834      4.83119        -0.002704     -0.000890     -0.000326
     -4.24513     -3.35718      7.81806        -0.000001     -0.000077      0.000315
     -3.39736     -0.84048      7.89301        -0.001802      0.000720      0.001496
     -1.79804      0.17903      9.77773         0.001310      0.000122     -0.000056
     -1.80319      1.37816      2.46226        -0.000715      0.000715     -0.001001
     -1.78246      1.14703      7.32965        -0.001885      0.001009      0.000586
     -0.92101      1.82190      4.89423        -0.002779      0.000342     -0.000080
     -0.77967      3.50649      6.93973         0.001640      0.000055     -0.000214
     -0.78648     -1.31589      7.79667        -0.001900      0.000608     -0.001440
     -0.57109     -1.02591     11.86715        -0.002048     -0.000438      0.001259
     -0.20190     -4.42713      4.73945         0.021092      0.005426     -0.007414
      0.64694     -3.50185      7.71327        -0.002179     -0.000005     -0.000193
      0.79688      5.60623      6.63988        -0.002666      0.002896     -0.001044
      0.76546      1.13206      2.91501        -0.001600     -0.001302      0.001884
      0.87852     -1.82180      9.80907        -0.003880      0.000112     -0.000069
      0.85028      1.40888      6.88466        -0.002164     -0.001997     -0.000963
      1.43573     -4.96177      9.80278        -0.003557     -0.000821     -0.000309
      1.89151     -1.21394      7.45802        -0.001422     -0.000743      0.000901
      1.79191     -0.39878      4.86325         0.002599     -0.001257      0.000361
     -2.12459      1.09995     12.19301         0.000087      0.001312     -0.000386
      2.04158     -1.32429     12.15085        -0.001166     -0.000939     -0.000984
     -1.79296      5.87464      7.25227        -0.002784     -0.002020      0.000200
      3.35364      1.15599      3.35723        -0.000939     -0.001639     -0.003101
      3.65331      0.89125      6.62658        -0.001273     -0.000521      0.002354
      4.47988      3.40544      6.93828        -0.001991     -0.000213     -0.000050
     -4.65999     -1.82313      8.16493        -0.002520     -0.000429     -0.000116
     -1.92570     -0.22872      8.19192        -0.002526      0.000920      0.000084
     -1.91160     -0.27787     11.34467        -0.001704      0.001447     -0.000102
     -0.70818      5.03859      6.39212        -0.002966      0.000067     -0.000943
     -0.59944      1.92981      6.48739        -0.002957     -0.000208     -0.000493
     -0.56285      1.96624      3.31392        -0.002221      0.000026      0.000294
      0.68495     -1.93042      8.20323        -0.004574     -0.000226     -0.000436
      0.71613     -1.92570     11.41108        -0.003846     -0.000390      0.000144
      0.82368     -5.01024      8.30582        -0.003225     -0.000249     -0.001749
      2.02087      0.23249      3.39304        -0.001645     -0.002378     -0.000499
      4.88026      1.87743      6.46714        -0.003250     -0.000312      0.000352
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90034966 eV

  ML energy  without entropy=     -320.90034966  ML energy(sigma->0) =     -320.90034966

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.71040523 E(eV): -.32090035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2042  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33778   -14.15028   -13.92168     0.72259    -0.56751    -0.80792
  in kB     -28.55123   -28.17786   -27.72264     1.43891    -1.13011    -1.60884
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.551     -28.178     -27.723       1.439      -1.130      -1.609
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07661      0.22896      6.51243        -0.001486     -0.001632      0.001233
      0.80499     -3.88977      4.83750         0.016869      0.001203     -0.000990
      1.99400     -3.18335      4.88375         0.016838      0.000673      0.005867
      1.77940     -2.03098      4.87569         0.003465      0.000167      0.000615
     -1.40709      3.44173      8.86315         0.005678      0.000138      0.002459
      2.51495     -3.43481      5.82083         0.002617      0.000737      0.002496
     -1.11890      5.14831      4.83118        -0.002694     -0.000877     -0.000325
     -4.24513     -3.35719      7.81806        -0.000002     -0.000077      0.000322
     -3.39741     -0.84046      7.89305        -0.001793      0.000717      0.001489
     -1.79801      0.17904      9.77772         0.001309      0.000111     -0.000053
     -1.80321      1.37818      2.46224        -0.000708      0.000710     -0.001003
     -1.78251      1.14705      7.32966        -0.001873      0.001005      0.000592
     -0.92108      1.82191      4.89422        -0.002781      0.000335     -0.000079
     -0.77963      3.50649      6.93972         0.001626      0.000056     -0.000218
     -0.78653     -1.31587      7.79663        -0.001891      0.000603     -0.001441
     -0.57114     -1.02592     11.86719        -0.002039     -0.000440      0.001262
     -0.20135     -4.42699      4.73926         0.021006      0.005414     -0.007408
      0.64688     -3.50185      7.71326        -0.002163     -0.000004     -0.000197
      0.79681      5.60631      6.63986        -0.002655      0.002880     -0.001037
      0.76541      1.13202      2.91506        -0.001593     -0.001297      0.001886
      0.87842     -1.82180      9.80907        -0.003875      0.000105     -0.000067
      0.85022      1.40883      6.88463        -0.002154     -0.001983     -0.000970
      1.43564     -4.96179      9.80277        -0.003543     -0.000814     -0.000310
      1.89148     -1.21396      7.45804        -0.001416     -0.000733      0.000906
      1.79197     -0.39881      4.86326         0.002595     -0.001255      0.000363
     -2.12458      1.09998     12.19300         0.000086      0.001302     -0.000384
      2.04155     -1.32431     12.15083        -0.001159     -0.000936     -0.000985
     -1.79303      5.87459      7.25227        -0.002772     -0.002009      0.000201
      3.35361      1.15594      3.35715        -0.000936     -0.001628     -0.003088
      3.65327      0.89123      6.62664        -0.001265     -0.000520      0.002345
      4.47983      3.40544      6.93828        -0.001979     -0.000214     -0.000044
     -4.66003     -1.82314      8.16493        -0.002510     -0.000425     -0.000114
     -1.92574     -0.22870      8.19192        -0.002512      0.000911      0.000085
     -1.91163     -0.27784     11.34467        -0.001696      0.001432     -0.000096
     -0.70823      5.03859      6.39210        -0.002957      0.000070     -0.000939
     -0.59948      1.92981      6.48738        -0.002950     -0.000205     -0.000493
     -0.56288      1.96625      3.31392        -0.002217      0.000024      0.000299
      0.68488     -1.93043      8.20323        -0.004556     -0.000226     -0.000435
      0.71607     -1.92571     11.41108        -0.003831     -0.000393      0.000147
      0.82363     -5.01024      8.30579        -0.003210     -0.000246     -0.001746
      2.02084      0.23246      3.39303        -0.001635     -0.002367     -0.000490
      4.88021      1.87743      6.46714        -0.003233     -0.000311      0.000349
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90039979 eV

  ML energy  without entropy=     -320.90039979  ML energy(sigma->0) =     -320.90039979

      MLFF:  cpu time      0.0100: real time      0.0159
     LOOP+:  cpu time      0.0100: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.71198734 E(eV): -.32090040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2043  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33796   -14.15006   -13.92227     0.72260    -0.56702    -0.80822
  in kB     -28.55159   -28.17741   -27.72382     1.43893    -1.12913    -1.60943
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.551     -28.177     -27.724       1.439      -1.129      -1.609
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07658      0.22894      6.51245        -0.001478     -0.001621      0.001231
      0.80558     -3.88973      4.83747         0.016799      0.001203     -0.000999
      1.99459     -3.18333      4.88396         0.016768      0.000673      0.005841
      1.77989     -2.03096      4.87578         0.003451      0.000167      0.000611
     -1.40630      3.44174      8.86350         0.005657      0.000138      0.002450
      2.51532     -3.43471      5.82118         0.002603      0.000734      0.002485
     -1.11897      5.14829      4.83117        -0.002685     -0.000864     -0.000324
     -4.24513     -3.35719      7.81807        -0.000003     -0.000077      0.000329
     -3.39745     -0.84044      7.89309        -0.001785      0.000713      0.001481
     -1.79797      0.17904      9.77772         0.001308      0.000099     -0.000051
     -1.80323      1.37820      2.46221        -0.000700      0.000704     -0.001005
     -1.78256      1.14708      7.32968        -0.001862      0.001001      0.000597
     -0.92115      1.82192      4.89422        -0.002783      0.000329     -0.000078
     -0.77958      3.50649      6.93972         0.001612      0.000056     -0.000222
     -0.78658     -1.31586      7.79660        -0.001883      0.000598     -0.001441
     -0.57120     -1.02593     11.86722        -0.002030     -0.000441      0.001264
     -0.20080     -4.42684      4.73907         0.020919      0.005403     -0.007401
      0.64682     -3.50185      7.71326        -0.002148     -0.000003     -0.000202
      0.79674      5.60639      6.63983        -0.002644      0.002864     -0.001030
      0.76537      1.13199      2.91511        -0.001587     -0.001291      0.001888
      0.87832     -1.82179      9.80907        -0.003869      0.000099     -0.000066
      0.85017      1.40878      6.88461        -0.002144     -0.001968     -0.000977
      1.43555     -4.96181      9.80277        -0.003530     -0.000806     -0.000310
      1.89144     -1.21398      7.45806        -0.001409     -0.000723      0.000910
      1.79204     -0.39884      4.86327         0.002591     -0.001254      0.000364
     -2.12458      1.10002     12.19299         0.000085      0.001293     -0.000383
      2.04152     -1.32433     12.15080        -0.001151     -0.000934     -0.000985
     -1.79310      5.87454      7.25228        -0.002760     -0.001998      0.000202
      3.35359      1.15590      3.35707        -0.000933     -0.001617     -0.003074
      3.65324      0.89122      6.62670        -0.001258     -0.000518      0.002336
      4.47978      3.40543      6.93828        -0.001968     -0.000216     -0.000038
     -4.66006     -1.82315      8.16492        -0.002500     -0.000421     -0.000113
     -1.92578     -0.22869      8.19192        -0.002499      0.000901      0.000087
     -1.91165     -0.27782     11.34467        -0.001687      0.001417     -0.000090
     -0.70827      5.03859      6.39209        -0.002949      0.000072     -0.000936
     -0.59952      1.92981      6.48738        -0.002944     -0.000203     -0.000493
     -0.56291      1.96625      3.31393        -0.002212      0.000021      0.000304
      0.68481     -1.93043      8.20322        -0.004538     -0.000226     -0.000434
      0.71601     -1.92571     11.41109        -0.003817     -0.000396      0.000150
      0.82358     -5.01025      8.30577        -0.003195     -0.000243     -0.001743
      2.02082      0.23242      3.39302        -0.001625     -0.002355     -0.000482
      4.88016      1.87742      6.46715        -0.003216     -0.000311      0.000346
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90044972 eV

  ML energy  without entropy=     -320.90044972  ML energy(sigma->0) =     -320.90044972

      MLFF:  cpu time      0.0104: real time      0.0138
     LOOP+:  cpu time      0.0104: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.71356912 E(eV): -.32090045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2044  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33814   -14.14983   -13.92286     0.72261    -0.56654    -0.80851
  in kB     -28.55194   -28.17697   -27.72500     1.43895    -1.12816    -1.61001
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.552     -28.177     -27.725       1.439      -1.128      -1.610
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07656      0.22891      6.51247        -0.001471     -0.001611      0.001229
      0.80617     -3.88969      4.83744         0.016730      0.001204     -0.001007
      1.99518     -3.18331      4.88416         0.016698      0.000673      0.005815
      1.78038     -2.03094      4.87586         0.003437      0.000167      0.000608
     -1.40550      3.44176      8.86384         0.005635      0.000138      0.002441
      2.51569     -3.43461      5.82153         0.002590      0.000732      0.002475
     -1.11904      5.14826      4.83116        -0.002675     -0.000851     -0.000323
     -4.24513     -3.35719      7.81808        -0.000005     -0.000077      0.000336
     -3.39750     -0.84042      7.89313        -0.001776      0.000709      0.001474
     -1.79794      0.17905      9.77772         0.001307      0.000088     -0.000048
     -1.80325      1.37822      2.46219        -0.000693      0.000698     -0.001007
     -1.78261      1.14711      7.32969        -0.001850      0.000997      0.000602
     -0.92122      1.82193      4.89422        -0.002785      0.000322     -0.000077
     -0.77954      3.50649      6.93971         0.001598      0.000057     -0.000226
     -0.78663     -1.31584      7.79656        -0.001875      0.000593     -0.001442
     -0.57125     -1.02594     11.86725        -0.002022     -0.000443      0.001266
     -0.20025     -4.42670      4.73889         0.020833      0.005391     -0.007394
      0.64676     -3.50185      7.71325        -0.002133     -0.000003     -0.000207
      0.79667      5.60646      6.63980        -0.002633      0.002848     -0.001023
      0.76533      1.13195      2.91516        -0.001580     -0.001285      0.001890
      0.87822     -1.82179      9.80907        -0.003864      0.000093     -0.000065
      0.85011      1.40872      6.88459        -0.002133     -0.001953     -0.000983
      1.43545     -4.96183      9.80276        -0.003516     -0.000799     -0.000310
      1.89140     -1.21401      7.45808        -0.001403     -0.000712      0.000915
      1.79211     -0.39887      4.86328         0.002587     -0.001252      0.000365
     -2.12458      1.10005     12.19298         0.000083      0.001284     -0.000381
      2.04149     -1.32436     12.15078        -0.001144     -0.000931     -0.000986
     -1.79317      5.87448      7.25228        -0.002747     -0.001987      0.000203
      3.35356      1.15586      3.35699        -0.000930     -0.001606     -0.003061
      3.65321      0.89121      6.62676        -0.001250     -0.000516      0.002327
      4.47972      3.40543      6.93827        -0.001956     -0.000217     -0.000032
     -4.66010     -1.82315      8.16492        -0.002490     -0.000417     -0.000111
     -1.92582     -0.22867      8.19192        -0.002485      0.000891      0.000089
     -1.91168     -0.27780     11.34467        -0.001679      0.001402     -0.000085
     -0.70832      5.03859      6.39208        -0.002940      0.000074     -0.000932
     -0.59957      1.92980      6.48737        -0.002938     -0.000200     -0.000493
     -0.56294      1.96625      3.31393        -0.002208      0.000019      0.000309
      0.68474     -1.93043      8.20321        -0.004520     -0.000226     -0.000433
      0.71596     -1.92572     11.41109        -0.003802     -0.000399      0.000153
      0.82353     -5.01025      8.30574        -0.003180     -0.000239     -0.001740
      2.02079      0.23239      3.39302        -0.001615     -0.002344     -0.000474
      4.88011      1.87742      6.46715        -0.003199     -0.000310      0.000343
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90049944 eV

  ML energy  without entropy=     -320.90049944  ML energy(sigma->0) =     -320.90049944

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.71515057 E(eV): -.32090050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2045  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33831   -14.14961   -13.92346     0.72262    -0.56605    -0.80881
  in kB     -28.55230   -28.17652   -27.72618     1.43897    -1.12719    -1.61060
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.552     -28.177     -27.726       1.439      -1.127      -1.611
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07654      0.22888      6.51248        -0.001463     -0.001600      0.001226
      0.80676     -3.88965      4.83740         0.016660      0.001204     -0.001015
      1.99577     -3.18328      4.88437         0.016628      0.000674      0.005788
      1.78086     -2.03091      4.87595         0.003424      0.000167      0.000605
     -1.40471      3.44178      8.86418         0.005613      0.000138      0.002432
      2.51606     -3.43451      5.82188         0.002576      0.000729      0.002466
     -1.11911      5.14824      4.83115        -0.002665     -0.000838     -0.000322
     -4.24513     -3.35719      7.81808        -0.000006     -0.000077      0.000343
     -3.39755     -0.84040      7.89317        -0.001768      0.000705      0.001466
     -1.79791      0.17905      9.77772         0.001306      0.000077     -0.000046
     -1.80327      1.37824      2.46216        -0.000686      0.000693     -0.001009
     -1.78266      1.14713      7.32970        -0.001839      0.000993      0.000607
     -0.92129      1.82194      4.89422        -0.002787      0.000315     -0.000076
     -0.77949      3.50649      6.93971         0.001583      0.000058     -0.000230
     -0.78668     -1.31582      7.79652        -0.001867      0.000588     -0.001442
     -0.57131     -1.02595     11.86728        -0.002013     -0.000445      0.001268
     -0.19970     -4.42656      4.73870         0.020747      0.005380     -0.007387
      0.64670     -3.50185      7.71325        -0.002118     -0.000002     -0.000211
      0.79660      5.60654      6.63977        -0.002622      0.002831     -0.001015
      0.76529      1.13192      2.91520        -0.001574     -0.001280      0.001892
      0.87812     -1.82178      9.80907        -0.003858      0.000086     -0.000064
      0.85005      1.40867      6.88456        -0.002123     -0.001939     -0.000990
      1.43536     -4.96185      9.80275        -0.003503     -0.000792     -0.000311
      1.89137     -1.21403      7.45810        -0.001396     -0.000703      0.000920
      1.79218     -0.39891      4.86329         0.002582     -0.001250      0.000367
     -2.12458      1.10009     12.19297         0.000082      0.001276     -0.000380
      2.04146     -1.32438     12.15075        -0.001137     -0.000928     -0.000987
     -1.79325      5.87443      7.25229        -0.002735     -0.001976      0.000204
      3.35354      1.15581      3.35691        -0.000927     -0.001595     -0.003048
      3.65317      0.89119      6.62683        -0.001243     -0.000515      0.002318
      4.47967      3.40542      6.93827        -0.001944     -0.000218     -0.000026
     -4.66014     -1.82316      8.16492        -0.002480     -0.000413     -0.000110
     -1.92585     -0.22866      8.19192        -0.002472      0.000881      0.000090
     -1.91170     -0.27778     11.34466        -0.001671      0.001387     -0.000079
     -0.70836      5.03859      6.39206        -0.002931      0.000077     -0.000929
     -0.59961      1.92980      6.48736        -0.002931     -0.000197     -0.000494
     -0.56298      1.96625      3.31394        -0.002204      0.000016      0.000314
      0.68467     -1.93044      8.20321        -0.004502     -0.000226     -0.000432
      0.71590     -1.92572     11.41109        -0.003787     -0.000403      0.000156
      0.82349     -5.01026      8.30572        -0.003165     -0.000236     -0.001737
      2.02077      0.23235      3.39301        -0.001605     -0.002333     -0.000465
      4.88007      1.87741      6.46716        -0.003182     -0.000310      0.000340
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90054896 eV

  ML energy  without entropy=     -320.90054896  ML energy(sigma->0) =     -320.90054896

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.71673170 E(eV): -.32090055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2046  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33849   -14.14939   -13.92406     0.72263    -0.56556    -0.80910
  in kB     -28.55265   -28.17608   -27.72737     1.43899    -1.12622    -1.61118
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.552     -28.176     -27.727       1.439      -1.126      -1.611
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07651      0.22886      6.51250        -0.001455     -0.001590      0.001224
      0.80735     -3.88961      4.83737         0.016591      0.001205     -0.001023
      1.99635     -3.18326      4.88458         0.016558      0.000674      0.005762
      1.78135     -2.03089      4.87604         0.003410      0.000168      0.000602
     -1.40391      3.44180      8.86452         0.005592      0.000138      0.002424
      2.51643     -3.43440      5.82223         0.002563      0.000727      0.002456
     -1.11918      5.14821      4.83115        -0.002656     -0.000825     -0.000320
     -4.24513     -3.35719      7.81809        -0.000007     -0.000078      0.000350
     -3.39760     -0.84039      7.89321        -0.001759      0.000702      0.001458
     -1.79787      0.17906      9.77772         0.001305      0.000066     -0.000044
     -1.80329      1.37826      2.46214        -0.000678      0.000687     -0.001011
     -1.78271      1.14716      7.32972        -0.001827      0.000989      0.000612
     -0.92136      1.82195      4.89422        -0.002788      0.000309     -0.000075
     -0.77945      3.50649      6.93970         0.001569      0.000058     -0.000234
     -0.78673     -1.31581      7.79649        -0.001859      0.000583     -0.001442
     -0.57136     -1.02596     11.86731        -0.002004     -0.000447      0.001270
     -0.19914     -4.42642      4.73850         0.020660      0.005369     -0.007380
      0.64665     -3.50185      7.71325        -0.002103     -0.000001     -0.000216
      0.79653      5.60661      6.63975        -0.002611      0.002815     -0.001008
      0.76525      1.13188      2.91525        -0.001567     -0.001274      0.001894
      0.87802     -1.82178      9.80906        -0.003853      0.000080     -0.000062
      0.85000      1.40862      6.88454        -0.002112     -0.001925     -0.000996
      1.43527     -4.96188      9.80274        -0.003489     -0.000785     -0.000311
      1.89133     -1.21405      7.45813        -0.001390     -0.000693      0.000924
      1.79224     -0.39894      4.86329         0.002578     -0.001248      0.000368
     -2.12458      1.10012     12.19296         0.000081      0.001267     -0.000378
      2.04143     -1.32441     12.15073        -0.001130     -0.000925     -0.000987
     -1.79332      5.87438      7.25229        -0.002723     -0.001965      0.000205
      3.35351      1.15577      3.35683        -0.000924     -0.001584     -0.003035
      3.65314      0.89118      6.62689        -0.001235     -0.000513      0.002309
      4.47962      3.40542      6.93827        -0.001933     -0.000220     -0.000020
     -4.66018     -1.82317      8.16492        -0.002470     -0.000409     -0.000108
     -1.92589     -0.22864      8.19193        -0.002459      0.000871      0.000092
     -1.91173     -0.27775     11.34466        -0.001663      0.001372     -0.000073
     -0.70840      5.03859      6.39205        -0.002922      0.000079     -0.000925
     -0.59965      1.92980      6.48736        -0.002925     -0.000195     -0.000494
     -0.56301      1.96625      3.31394        -0.002199      0.000013      0.000319
      0.68460     -1.93044      8.20320        -0.004484     -0.000226     -0.000431
      0.71584     -1.92573     11.41109        -0.003773     -0.000406      0.000159
      0.82344     -5.01026      8.30569        -0.003150     -0.000233     -0.001733
      2.02074      0.23232      3.39300        -0.001594     -0.002321     -0.000457
      4.88002      1.87741      6.46716        -0.003165     -0.000310      0.000337
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90059827 eV

  ML energy  without entropy=     -320.90059827  ML energy(sigma->0) =     -320.90059827

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.71831251 E(eV): -.32090060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2047  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33867   -14.14916   -13.92465     0.72263    -0.56507    -0.80939
  in kB     -28.55300   -28.17563   -27.72856     1.43900    -1.12525    -1.61176
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.553     -28.176     -27.729       1.439      -1.125      -1.612
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07649      0.22883      6.51252        -0.001447     -0.001579      0.001222
      0.80794     -3.88956      4.83734         0.016521      0.001206     -0.001031
      1.99694     -3.18324      4.88478         0.016488      0.000674      0.005736
      1.78183     -2.03087      4.87612         0.003396      0.000168      0.000599
     -1.40312      3.44182      8.86487         0.005570      0.000138      0.002415
      2.51679     -3.43430      5.82258         0.002550      0.000724      0.002446
     -1.11925      5.14819      4.83114        -0.002646     -0.000812     -0.000319
     -4.24513     -3.35720      7.81810        -0.000009     -0.000078      0.000357
     -3.39764     -0.84037      7.89325        -0.001751      0.000698      0.001451
     -1.79784      0.17906      9.77771         0.001304      0.000055     -0.000041
     -1.80331      1.37828      2.46211        -0.000671      0.000682     -0.001012
     -1.78276      1.14718      7.32973        -0.001816      0.000985      0.000617
     -0.92143      1.82196      4.89421        -0.002790      0.000302     -0.000074
     -0.77941      3.50649      6.93970         0.001555      0.000058     -0.000237
     -0.78678     -1.31579      7.79645        -0.001851      0.000578     -0.001443
     -0.57141     -1.02598     11.86734        -0.001996     -0.000448      0.001272
     -0.19859     -4.42628      4.73831         0.020574      0.005358     -0.007373
      0.64659     -3.50185      7.71324        -0.002088     -0.000000     -0.000220
      0.79646      5.60669      6.63972        -0.002600      0.002799     -0.001001
      0.76521      1.13185      2.91530        -0.001561     -0.001268      0.001895
      0.87792     -1.82178      9.80906        -0.003847      0.000074     -0.000061
      0.84994      1.40856      6.88452        -0.002102     -0.001910     -0.001003
      1.43518     -4.96190      9.80273        -0.003476     -0.000779     -0.000311
      1.89129     -1.21407      7.45815        -0.001383     -0.000683      0.000929
      1.79231     -0.39897      4.86330         0.002573     -0.001246      0.000370
     -2.12457      1.10015     12.19295         0.000079      0.001258     -0.000377
      2.04140     -1.32443     12.15070        -0.001122     -0.000922     -0.000988
     -1.79339      5.87432      7.25230        -0.002711     -0.001954      0.000206
      3.35349      1.15573      3.35674        -0.000921     -0.001573     -0.003022
      3.65311      0.89117      6.62695        -0.001227     -0.000511      0.002300
      4.47957      3.40541      6.93827        -0.001921     -0.000221     -0.000014
     -4.66021     -1.82317      8.16492        -0.002460     -0.000405     -0.000107
     -1.92593     -0.22863      8.19193        -0.002445      0.000862      0.000094
     -1.91176     -0.27773     11.34466        -0.001655      0.001357     -0.000067
     -0.70845      5.03859      6.39203        -0.002914      0.000081     -0.000922
     -0.59970      1.92979      6.48735        -0.002918     -0.000192     -0.000494
     -0.56304      1.96625      3.31394        -0.002195      0.000011      0.000324
      0.68454     -1.93044      8.20319        -0.004465     -0.000226     -0.000431
      0.71578     -1.92574     11.41109        -0.003758     -0.000409      0.000162
      0.82339     -5.01026      8.30567        -0.003134     -0.000230     -0.001730
      2.02072      0.23228      3.39299        -0.001584     -0.002310     -0.000449
      4.87997      1.87740      6.46717        -0.003148     -0.000309      0.000334
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90064737 eV

  ML energy  without entropy=     -320.90064737  ML energy(sigma->0) =     -320.90064737

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.71989299 E(eV): -.32090065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2048  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33884   -14.14894   -13.92525     0.72264    -0.56459    -0.80968
  in kB     -28.55335   -28.17519   -27.72976     1.43902    -1.12428    -1.61235
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.553     -28.175     -27.730       1.439      -1.124      -1.612
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07647      0.22881      6.51254        -0.001440     -0.001569      0.001219
      0.80853     -3.88952      4.83731         0.016451      0.001207     -0.001039
      1.99753     -3.18321      4.88499         0.016419      0.000674      0.005710
      1.78231     -2.03085      4.87621         0.003382      0.000168      0.000595
     -1.40233      3.44184      8.86521         0.005549      0.000138      0.002406
      2.51716     -3.43420      5.82293         0.002536      0.000722      0.002436
     -1.11932      5.14816      4.83113        -0.002636     -0.000799     -0.000318
     -4.24513     -3.35720      7.81811        -0.000010     -0.000078      0.000364
     -3.39769     -0.84035      7.89329        -0.001742      0.000694      0.001443
     -1.79780      0.17907      9.77771         0.001303      0.000043     -0.000039
     -1.80333      1.37830      2.46209        -0.000663      0.000676     -0.001014
     -1.78281      1.14721      7.32975        -0.001804      0.000981      0.000622
     -0.92150      1.82197      4.89421        -0.002791      0.000295     -0.000073
     -0.77936      3.50650      6.93969         0.001541      0.000059     -0.000241
     -0.78683     -1.31578      7.79641        -0.001843      0.000573     -0.001443
     -0.57147     -1.02599     11.86738        -0.001987     -0.000450      0.001274
     -0.19804     -4.42614      4.73812         0.020488      0.005347     -0.007365
      0.64653     -3.50185      7.71324        -0.002074      0.000001     -0.000224
      0.79639      5.60677      6.63969        -0.002589      0.002783     -0.000994
      0.76516      1.13182      2.91535        -0.001554     -0.001263      0.001897
      0.87782     -1.82177      9.80906        -0.003841      0.000068     -0.000060
      0.84988      1.40851      6.88449        -0.002092     -0.001896     -0.001009
      1.43508     -4.96192      9.80273        -0.003462     -0.000772     -0.000311
      1.89125     -1.21409      7.45817        -0.001377     -0.000673      0.000933
      1.79238     -0.39900      4.86331         0.002569     -0.001244      0.000371
     -2.12457      1.10019     12.19294         0.000078      0.001249     -0.000375
      2.04137     -1.32446     12.15067        -0.001115     -0.000919     -0.000988
     -1.79347      5.87427      7.25230        -0.002698     -0.001944      0.000207
      3.35346      1.15568      3.35666        -0.000917     -0.001563     -0.003009
      3.65307      0.89115      6.62701        -0.001220     -0.000510      0.002291
      4.47951      3.40541      6.93826        -0.001910     -0.000222     -0.000009
     -4.66025     -1.82318      8.16492        -0.002450     -0.000401     -0.000105
     -1.92597     -0.22862      8.19193        -0.002432      0.000852      0.000095
     -1.91178     -0.27771     11.34466        -0.001646      0.001342     -0.000061
     -0.70849      5.03859      6.39202        -0.002905      0.000084     -0.000918
     -0.59974      1.92979      6.48734        -0.002912     -0.000190     -0.000494
     -0.56307      1.96625      3.31395        -0.002190      0.000008      0.000328
      0.68447     -1.93045      8.20319        -0.004447     -0.000226     -0.000430
      0.71573     -1.92574     11.41110        -0.003744     -0.000412      0.000165
      0.82334     -5.01027      8.30564        -0.003119     -0.000226     -0.001727
      2.02069      0.23225      3.39299        -0.001574     -0.002299     -0.000441
      4.87992      1.87740      6.46717        -0.003132     -0.000309      0.000331
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90069627 eV

  ML energy  without entropy=     -320.90069627  ML energy(sigma->0) =     -320.90069627

      MLFF:  cpu time      0.0101: real time      0.0145
     LOOP+:  cpu time      0.0101: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.72147314 E(eV): -.32090070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2049  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33902   -14.14872   -13.92586     0.72265    -0.56410    -0.80998
  in kB     -28.55369   -28.17474   -27.73096     1.43904    -1.12331    -1.61293
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.553     -28.175     -27.731       1.439      -1.123      -1.613
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07644      0.22878      6.51256        -0.001432     -0.001558      0.001217
      0.80912     -3.88948      4.83727         0.016382      0.001208     -0.001047
      1.99812     -3.18319      4.88519         0.016349      0.000674      0.005684
      1.78280     -2.03082      4.87630         0.003369      0.000169      0.000592
     -1.40153      3.44186      8.86555         0.005527      0.000138      0.002398
      2.51753     -3.43409      5.82327         0.002523      0.000719      0.002426
     -1.11939      5.14814      4.83112        -0.002627     -0.000787     -0.000317
     -4.24513     -3.35720      7.81811        -0.000011     -0.000079      0.000370
     -3.39774     -0.84033      7.89333        -0.001734      0.000690      0.001436
     -1.79777      0.17907      9.77771         0.001302      0.000032     -0.000037
     -1.80335      1.37832      2.46206        -0.000656      0.000670     -0.001016
     -1.78286      1.14724      7.32976        -0.001793      0.000977      0.000627
     -0.92158      1.82198      4.89421        -0.002793      0.000289     -0.000072
     -0.77932      3.50650      6.93969         0.001527      0.000059     -0.000245
     -0.78688     -1.31576      7.79637        -0.001835      0.000568     -0.001443
     -0.57152     -1.02600     11.86741        -0.001978     -0.000452      0.001276
     -0.19749     -4.42600      4.73793         0.020401      0.005336     -0.007358
      0.64647     -3.50185      7.71323        -0.002059      0.000001     -0.000229
      0.79632      5.60684      6.63966        -0.002579      0.002767     -0.000987
      0.76512      1.13178      2.91540        -0.001548     -0.001257      0.001899
      0.87772     -1.82177      9.80906        -0.003835      0.000061     -0.000058
      0.84983      1.40846      6.88447        -0.002081     -0.001881     -0.001015
      1.43499     -4.96194      9.80272        -0.003448     -0.000765     -0.000311
      1.89122     -1.21411      7.45820        -0.001371     -0.000663      0.000938
      1.79244     -0.39904      4.86332         0.002565     -0.001242      0.000372
     -2.12457      1.10022     12.19293         0.000077      0.001240     -0.000373
      2.04134     -1.32448     12.15065        -0.001108     -0.000917     -0.000989
     -1.79354      5.87422      7.25231        -0.002686     -0.001933      0.000208
      3.35344      1.15564      3.35658        -0.000914     -0.001552     -0.002996
      3.65304      0.89114      6.62707        -0.001212     -0.000508      0.002282
      4.47946      3.40540      6.93826        -0.001898     -0.000223     -0.000003
     -4.66029     -1.82319      8.16491        -0.002440     -0.000397     -0.000104
     -1.92600     -0.22860      8.19193        -0.002419      0.000842      0.000097
     -1.91181     -0.27769     11.34466        -0.001638      0.001328     -0.000056
     -0.70853      5.03859      6.39201        -0.002896      0.000086     -0.000915
     -0.59978      1.92979      6.48733        -0.002905     -0.000187     -0.000495
     -0.56311      1.96625      3.31395        -0.002186      0.000005      0.000333
      0.68440     -1.93045      8.20318        -0.004429     -0.000226     -0.000429
      0.71567     -1.92575     11.41110        -0.003729     -0.000415      0.000168
      0.82329     -5.01027      8.30561        -0.003104     -0.000223     -0.001724
      2.02067      0.23221      3.39298        -0.001564     -0.002287     -0.000432
      4.87987      1.87739      6.46718        -0.003115     -0.000309      0.000329
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90074496 eV

  ML energy  without entropy=     -320.90074496  ML energy(sigma->0) =     -320.90074496

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.72305298 E(eV): -.32090074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2050  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33919   -14.14849   -13.92646     0.72266    -0.56362    -0.81027
  in kB     -28.55404   -28.17430   -27.73216     1.43905    -1.12235    -1.61351
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.554     -28.174     -27.732       1.439      -1.122      -1.613
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07642      0.22876      6.51258        -0.001424     -0.001547      0.001215
      0.80971     -3.88944      4.83724         0.016312      0.001209     -0.001055
      1.99871     -3.18317      4.88540         0.016280      0.000674      0.005658
      1.78328     -2.03080      4.87638         0.003355      0.000169      0.000589
     -1.40074      3.44188      8.86590         0.005506      0.000138      0.002389
      2.51790     -3.43399      5.82362         0.002510      0.000717      0.002416
     -1.11946      5.14812      4.83111        -0.002617     -0.000774     -0.000315
     -4.24513     -3.35720      7.81812        -0.000013     -0.000079      0.000377
     -3.39779     -0.84031      7.89337        -0.001725      0.000686      0.001428
     -1.79774      0.17907      9.77771         0.001301      0.000022     -0.000034
     -1.80336      1.37834      2.46203        -0.000648      0.000665     -0.001017
     -1.78291      1.14726      7.32978        -0.001781      0.000973      0.000632
     -0.92165      1.82199      4.89421        -0.002794      0.000282     -0.000071
     -0.77928      3.50650      6.93968         0.001513      0.000060     -0.000249
     -0.78693     -1.31574      7.79634        -0.001827      0.000563     -0.001443
     -0.57157     -1.02601     11.86744        -0.001970     -0.000453      0.001278
     -0.19694     -4.42586      4.73774         0.020315      0.005325     -0.007350
      0.64642     -3.50185      7.71323        -0.002044      0.000002     -0.000233
      0.79625      5.60692      6.63964        -0.002568      0.002751     -0.000980
      0.76508      1.13175      2.91545        -0.001541     -0.001251      0.001900
      0.87762     -1.82177      9.80906        -0.003829      0.000055     -0.000057
      0.84977      1.40841      6.88444        -0.002071     -0.001867     -0.001022
      1.43490     -4.96196      9.80271        -0.003434     -0.000758     -0.000312
      1.89118     -1.21413      7.45822        -0.001364     -0.000654      0.000942
      1.79251     -0.39907      4.86333         0.002560     -0.001240      0.000374
     -2.12457      1.10026     12.19292         0.000076      0.001231     -0.000372
      2.04131     -1.32451     12.15062        -0.001101     -0.000914     -0.000989
     -1.79361      5.87416      7.25231        -0.002674     -0.001923      0.000209
      3.35342      1.15560      3.35650        -0.000911     -0.001541     -0.002983
      3.65301      0.89113      6.62713        -0.001205     -0.000506      0.002273
      4.47941      3.40539      6.93826        -0.001886     -0.000225      0.000003
     -4.66033     -1.82319      8.16491        -0.002430     -0.000393     -0.000102
     -1.92604     -0.22859      8.19193        -0.002406      0.000832      0.000098
     -1.91183     -0.27767     11.34465        -0.001630      0.001313     -0.000050
     -0.70858      5.03859      6.39199        -0.002887      0.000088     -0.000911
     -0.59983      1.92978      6.48733        -0.002898     -0.000185     -0.000495
     -0.56314      1.96625      3.31396        -0.002181      0.000003      0.000337
      0.68433     -1.93045      8.20317        -0.004411     -0.000226     -0.000428
      0.71561     -1.92575     11.41110        -0.003715     -0.000418      0.000171
      0.82325     -5.01028      8.30559        -0.003090     -0.000220     -0.001721
      2.02064      0.23217      3.39297        -0.001553     -0.002276     -0.000424
      4.87982      1.87739      6.46718        -0.003098     -0.000309      0.000326
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90079345 eV

  ML energy  without entropy=     -320.90079345  ML energy(sigma->0) =     -320.90079345

      MLFF:  cpu time      0.0104: real time      0.0134
     LOOP+:  cpu time      0.0104: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.72463249 E(eV): -.32090079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2051  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33936   -14.14827   -13.92706     0.72267    -0.56313    -0.81056
  in kB     -28.55438   -28.17385   -27.73336     1.43907    -1.12138    -1.61408
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.554     -28.174     -27.733       1.439      -1.121      -1.614
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07640      0.22873      6.51260        -0.001416     -0.001537      0.001212
      0.81030     -3.88940      4.83721         0.016243      0.001210     -0.001063
      1.99930     -3.18314      4.88560         0.016211      0.000674      0.005632
      1.78377     -2.03078      4.87647         0.003341      0.000169      0.000586
     -1.39995      3.44190      8.86624         0.005484      0.000138      0.002380
      2.51826     -3.43389      5.82397         0.002496      0.000715      0.002406
     -1.11953      5.14809      4.83110        -0.002607     -0.000761     -0.000314
     -4.24513     -3.35720      7.81813        -0.000014     -0.000080      0.000384
     -3.39783     -0.84029      7.89341        -0.001717      0.000683      0.001421
     -1.79770      0.17908      9.77771         0.001300      0.000011     -0.000032
     -1.80338      1.37835      2.46201        -0.000641      0.000659     -0.001019
     -1.78296      1.14729      7.32979        -0.001770      0.000969      0.000636
     -0.92172      1.82199      4.89420        -0.002795      0.000275     -0.000070
     -0.77923      3.50650      6.93968         0.001499      0.000060     -0.000253
     -0.78697     -1.31573      7.79630        -0.001819      0.000558     -0.001443
     -0.57163     -1.02602     11.86747        -0.001961     -0.000455      0.001280
     -0.19639     -4.42572      4.73754         0.020228      0.005315     -0.007342
      0.64636     -3.50185      7.71322        -0.002029      0.000003     -0.000237
      0.79618      5.60699      6.63961        -0.002557      0.002734     -0.000972
      0.76504      1.13171      2.91550        -0.001535     -0.001246      0.001902
      0.87752     -1.82176      9.80905        -0.003823      0.000049     -0.000056
      0.84971      1.40835      6.88442        -0.002061     -0.001853     -0.001028
      1.43480     -4.96199      9.80270        -0.003421     -0.000751     -0.000312
      1.89114     -1.21414      7.45824        -0.001358     -0.000644      0.000946
      1.79258     -0.39910      4.86334         0.002556     -0.001238      0.000375
     -2.12456      1.10029     12.19291         0.000074      0.001222     -0.000371
      2.04128     -1.32453     12.15060        -0.001094     -0.000911     -0.000989
     -1.79368      5.87411      7.25232        -0.002662     -0.001912      0.000210
      3.35339      1.15555      3.35642        -0.000907     -0.001530     -0.002970
      3.65297      0.89111      6.62719        -0.001197     -0.000505      0.002264
      4.47936      3.40539      6.93826        -0.001875     -0.000226      0.000008
     -4.66036     -1.82320      8.16491        -0.002420     -0.000389     -0.000100
     -1.92608     -0.22858      8.19193        -0.002392      0.000822      0.000100
     -1.91186     -0.27764     11.34465        -0.001622      0.001298     -0.000044
     -0.70862      5.03859      6.39198        -0.002877      0.000090     -0.000908
     -0.59987      1.92978      6.48732        -0.002892     -0.000182     -0.000495
     -0.56317      1.96625      3.31396        -0.002177     -0.000000      0.000342
      0.68426     -1.93046      8.20317        -0.004393     -0.000226     -0.000428
      0.71556     -1.92576     11.41110        -0.003700     -0.000421      0.000173
      0.82320     -5.01028      8.30556        -0.003075     -0.000217     -0.001718
      2.02062      0.23214      3.39296        -0.001543     -0.002264     -0.000416
      4.87977      1.87739      6.46719        -0.003082     -0.000308      0.000323
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90084174 eV

  ML energy  without entropy=     -320.90084174  ML energy(sigma->0) =     -320.90084174

      MLFF:  cpu time      0.0118: real time      0.0122
     LOOP+:  cpu time      0.0118: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.72621168 E(eV): -.32090084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2052  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33953   -14.14805   -13.92767     0.72268    -0.56265    -0.81085
  in kB     -28.55472   -28.17341   -27.73457     1.43909    -1.12041    -1.61466
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.554     -28.173     -27.735       1.439      -1.120      -1.615
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07637      0.22871      6.51262        -0.001408     -0.001526      0.001210
      0.81089     -3.88936      4.83717         0.016173      0.001211     -0.001070
      1.99988     -3.18312      4.88581         0.016142      0.000675      0.005606
      1.78425     -2.03075      4.87655         0.003328      0.000170      0.000583
     -1.39916      3.44191      8.86658         0.005463      0.000138      0.002372
      2.51863     -3.43379      5.82432         0.002483      0.000712      0.002396
     -1.11960      5.14807      4.83110        -0.002598     -0.000749     -0.000313
     -4.24513     -3.35721      7.81814        -0.000015     -0.000080      0.000390
     -3.39788     -0.84027      7.89345        -0.001709      0.000679      0.001413
     -1.79767      0.17908      9.77771         0.001298     -0.000000     -0.000030
     -1.80340      1.37837      2.46198        -0.000633      0.000654     -0.001020
     -1.78301      1.14732      7.32981        -0.001759      0.000965      0.000641
     -0.92179      1.82200      4.89420        -0.002796      0.000269     -0.000069
     -0.77919      3.50650      6.93967         0.001485      0.000061     -0.000257
     -0.78702     -1.31571      7.79626        -0.001811      0.000553     -0.001443
     -0.57168     -1.02603     11.86751        -0.001953     -0.000457      0.001281
     -0.19584     -4.42557      4.73735         0.020142      0.005304     -0.007334
      0.64630     -3.50185      7.71322        -0.002014      0.000003     -0.000241
      0.79611      5.60707      6.63958        -0.002546      0.002718     -0.000965
      0.76500      1.13168      2.91555        -0.001528     -0.001240      0.001903
      0.87741     -1.82176      9.80905        -0.003817      0.000043     -0.000055
      0.84966      1.40830      6.88439        -0.002051     -0.001838     -0.001034
      1.43471     -4.96201      9.80269        -0.003407     -0.000744     -0.000312
      1.89111     -1.21416      7.45827        -0.001352     -0.000634      0.000951
      1.79265     -0.39913      4.86335         0.002551     -0.001236      0.000376
     -2.12456      1.10033     12.19290         0.000073      0.001214     -0.000369
      2.04125     -1.32455     12.15057        -0.001087     -0.000908     -0.000990
     -1.79376      5.87406      7.25232        -0.002650     -0.001901      0.000211
      3.35337      1.15551      3.35634        -0.000904     -0.001519     -0.002958
      3.65294      0.89110      6.62726        -0.001190     -0.000503      0.002255
      4.47931      3.40538      6.93826        -0.001863     -0.000227      0.000014
     -4.66040     -1.82321      8.16491        -0.002410     -0.000385     -0.000099
     -1.92612     -0.22856      8.19193        -0.002379      0.000813      0.000101
     -1.91188     -0.27762     11.34465        -0.001614      0.001284     -0.000039
     -0.70867      5.03859      6.39196        -0.002868      0.000092     -0.000905
     -0.59992      1.92978      6.48731        -0.002885     -0.000180     -0.000495
     -0.56321      1.96625      3.31397        -0.002172     -0.000003      0.000346
      0.68420     -1.93046      8.20316        -0.004375     -0.000226     -0.000427
      0.71550     -1.92576     11.41110        -0.003685     -0.000424      0.000176
      0.82315     -5.01028      8.30554        -0.003060     -0.000214     -0.001715
      2.02060      0.23210      3.39296        -0.001533     -0.002253     -0.000408
      4.87973      1.87738      6.46720        -0.003065     -0.000308      0.000320
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90088982 eV

  ML energy  without entropy=     -320.90088982  ML energy(sigma->0) =     -320.90088982

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.72779055 E(eV): -.32090089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2053  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33970   -14.14782   -13.92828     0.72269    -0.56216    -0.81114
  in kB     -28.55506   -28.17296   -27.73578     1.43911    -1.11945    -1.61524
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.555     -28.173     -27.736       1.439      -1.119      -1.615
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07635      0.22868      6.51264        -0.001400     -0.001516      0.001208
      0.81147     -3.88931      4.83714         0.016104      0.001212     -0.001078
      2.00047     -3.18310      4.88601         0.016072      0.000675      0.005580
      1.78474     -2.03073      4.87664         0.003314      0.000170      0.000580
     -1.39836      3.44193      8.86693         0.005441      0.000138      0.002363
      2.51899     -3.43368      5.82467         0.002470      0.000710      0.002386
     -1.11968      5.14805      4.83109        -0.002588     -0.000736     -0.000312
     -4.24513     -3.35721      7.81815        -0.000017     -0.000080      0.000397
     -3.39793     -0.84025      7.89348        -0.001700      0.000675      0.001405
     -1.79763      0.17908      9.77771         0.001297     -0.000011     -0.000027
     -1.80342      1.37839      2.46195        -0.000626      0.000648     -0.001022
     -1.78305      1.14734      7.32982        -0.001748      0.000961      0.000646
     -0.92187      1.82201      4.89420        -0.002797      0.000262     -0.000068
     -0.77915      3.50650      6.93967         0.001471      0.000061     -0.000261
     -0.78707     -1.31570      7.79622        -0.001802      0.000548     -0.001443
     -0.57173     -1.02604     11.86754        -0.001944     -0.000459      0.001283
     -0.19529     -4.42543      4.73715         0.020056      0.005294     -0.007326
      0.64625     -3.50185      7.71321        -0.001999      0.000004     -0.000245
      0.79604      5.60714      6.63955        -0.002536      0.002702     -0.000958
      0.76495      1.13165      2.91559        -0.001522     -0.001234      0.001905
      0.87731     -1.82176      9.80905        -0.003811      0.000037     -0.000053
      0.84960      1.40825      6.88437        -0.002041     -0.001824     -0.001040
      1.43462     -4.96203      9.80269        -0.003393     -0.000738     -0.000312
      1.89107     -1.21418      7.45829        -0.001345     -0.000625      0.000955
      1.79272     -0.39917      4.86336         0.002547     -0.001234      0.000377
     -2.12456      1.10036     12.19289         0.000072      0.001205     -0.000368
      2.04122     -1.32458     12.15055        -0.001080     -0.000905     -0.000990
     -1.79383      5.87401      7.25233        -0.002638     -0.001891      0.000212
      3.35334      1.15547      3.35626        -0.000901     -0.001508     -0.002945
      3.65291      0.89109      6.62732        -0.001182     -0.000501      0.002246
      4.47925      3.40538      6.93826        -0.001852     -0.000228      0.000019
     -4.66044     -1.82321      8.16491        -0.002400     -0.000381     -0.000097
     -1.92615     -0.22855      8.19193        -0.002366      0.000803      0.000103
     -1.91191     -0.27760     11.34465        -0.001606      0.001269     -0.000033
     -0.70871      5.03860      6.39195        -0.002859      0.000095     -0.000901
     -0.59996      1.92978      6.48730        -0.002878     -0.000178     -0.000495
     -0.56324      1.96625      3.31397        -0.002168     -0.000006      0.000350
      0.68413     -1.93046      8.20315        -0.004357     -0.000226     -0.000426
      0.71544     -1.92577     11.41111        -0.003671     -0.000427      0.000179
      0.82310     -5.01029      8.30551        -0.003045     -0.000211     -0.001711
      2.02057      0.23207      3.39295        -0.001523     -0.002242     -0.000400
      4.87968      1.87738      6.46720        -0.003048     -0.000308      0.000317
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90093770 eV

  ML energy  without entropy=     -320.90093770  ML energy(sigma->0) =     -320.90093770

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.72936909 E(eV): -.32090094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2054  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33987   -14.14760   -13.92889     0.72270    -0.56168    -0.81142
  in kB     -28.55540   -28.17252   -27.73699     1.43913    -1.11848    -1.61581
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.555     -28.173     -27.737       1.439      -1.118      -1.616
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07633      0.22866      6.51266        -0.001392     -0.001505      0.001206
      0.81206     -3.88927      4.83710         0.016034      0.001213     -0.001085
      2.00106     -3.18307      4.88622         0.016003      0.000675      0.005555
      1.78522     -2.03071      4.87672         0.003300      0.000170      0.000577
     -1.39757      3.44195      8.86727         0.005420      0.000138      0.002354
      2.51936     -3.43358      5.82502         0.002457      0.000708      0.002377
     -1.11975      5.14803      4.83108        -0.002579     -0.000724     -0.000311
     -4.24513     -3.35721      7.81816        -0.000018     -0.000081      0.000404
     -3.39797     -0.84023      7.89352        -0.001692      0.000671      0.001398
     -1.79760      0.17908      9.77770         0.001295     -0.000022     -0.000025
     -1.80344      1.37841      2.46193        -0.000619      0.000642     -0.001023
     -1.78310      1.14737      7.32984        -0.001736      0.000957      0.000651
     -0.92194      1.82202      4.89420        -0.002799      0.000255     -0.000067
     -0.77911      3.50650      6.93966         0.001457      0.000062     -0.000265
     -0.78712     -1.31568      7.79619        -0.001794      0.000543     -0.001443
     -0.57179     -1.02606     11.86757        -0.001935     -0.000460      0.001285
     -0.19474     -4.42529      4.73696         0.019969      0.005284     -0.007318
      0.64619     -3.50185      7.71321        -0.001985      0.000005     -0.000249
      0.79597      5.60722      6.63953        -0.002525      0.002686     -0.000951
      0.76491      1.13161      2.91564        -0.001515     -0.001229      0.001906
      0.87721     -1.82176      9.80905        -0.003805      0.000031     -0.000052
      0.84955      1.40820      6.88434        -0.002031     -0.001810     -0.001046
      1.43453     -4.96205      9.80268        -0.003379     -0.000731     -0.000313
      1.89103     -1.21420      7.45831        -0.001339     -0.000615      0.000959
      1.79278     -0.39920      4.86337         0.002542     -0.001231      0.000378
     -2.12456      1.10039     12.19288         0.000071      0.001196     -0.000367
      2.04119     -1.32460     12.15052        -0.001073     -0.000902     -0.000990
     -1.79390      5.87395      7.25233        -0.002626     -0.001880      0.000213
      3.35332      1.15543      3.35618        -0.000897     -0.001498     -0.002932
      3.65287      0.89107      6.62738        -0.001175     -0.000500      0.002237
      4.47920      3.40537      6.93826        -0.001840     -0.000230      0.000025
     -4.66048     -1.82322      8.16491        -0.002390     -0.000378     -0.000096
     -1.92619     -0.22853      8.19194        -0.002353      0.000793      0.000104
     -1.91193     -0.27758     11.34465        -0.001598      0.001254     -0.000028
     -0.70876      5.03860      6.39194        -0.002850      0.000097     -0.000898
     -0.60000      1.92977      6.48730        -0.002871     -0.000176     -0.000495
     -0.56327      1.96625      3.31397        -0.002163     -0.000008      0.000355
      0.68406     -1.93047      8.20315        -0.004339     -0.000226     -0.000425
      0.71538     -1.92578     11.41111        -0.003657     -0.000430      0.000182
      0.82305     -5.01029      8.30548        -0.003030     -0.000208     -0.001708
      2.02055      0.23203      3.39294        -0.001513     -0.002230     -0.000392
      4.87963      1.87737      6.46721        -0.003032     -0.000308      0.000314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90098537 eV

  ML energy  without entropy=     -320.90098537  ML energy(sigma->0) =     -320.90098537

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.73094732 E(eV): -.32090099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2055  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34004   -14.14738   -13.92950     0.72271    -0.56119    -0.81171
  in kB     -28.55574   -28.17208   -27.73821     1.43915    -1.11752    -1.61639
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.555     -28.172     -27.738       1.439      -1.118      -1.616
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07631      0.22863      6.51268        -0.001384     -0.001495      0.001203
      0.81265     -3.88923      4.83707         0.015965      0.001214     -0.001092
      2.00164     -3.18305      4.88642         0.015934      0.000675      0.005529
      1.78570     -2.03068      4.87681         0.003287      0.000170      0.000574
     -1.39678      3.44197      8.86762         0.005399      0.000138      0.002346
      2.51972     -3.43348      5.82537         0.002444      0.000705      0.002367
     -1.11982      5.14800      4.83107        -0.002569     -0.000711     -0.000309
     -4.24513     -3.35721      7.81817        -0.000019     -0.000081      0.000410
     -3.39802     -0.84022      7.89356        -0.001683      0.000667      0.001390
     -1.79756      0.17909      9.77770         0.001294     -0.000032     -0.000022
     -1.80346      1.37843      2.46190        -0.000612      0.000637     -0.001025
     -1.78315      1.14739      7.32986        -0.001725      0.000953      0.000655
     -0.92201      1.82203      4.89420        -0.002800      0.000248     -0.000066
     -0.77906      3.50651      6.93965         0.001443      0.000062     -0.000268
     -0.78717     -1.31566      7.79615        -0.001786      0.000539     -0.001443
     -0.57184     -1.02607     11.86761        -0.001927     -0.000462      0.001286
     -0.19419     -4.42515      4.73676         0.019883      0.005274     -0.007309
      0.64613     -3.50185      7.71320        -0.001970      0.000005     -0.000253
      0.79590      5.60729      6.63950        -0.002514      0.002670     -0.000944
      0.76487      1.13158      2.91569        -0.001509     -0.001223      0.001907
      0.87711     -1.82175      9.80905        -0.003798      0.000026     -0.000051
      0.84949      1.40815      6.88431        -0.002021     -0.001796     -0.001052
      1.43443     -4.96207      9.80267        -0.003366     -0.000724     -0.000313
      1.89099     -1.21422      7.45834        -0.001333     -0.000606      0.000963
      1.79285     -0.39923      4.86338         0.002538     -0.001229      0.000379
     -2.12455      1.10043     12.19287         0.000070      0.001187     -0.000365
      2.04116     -1.32463     12.15049        -0.001065     -0.000899     -0.000991
     -1.79397      5.87390      7.25234        -0.002614     -0.001870      0.000214
      3.35329      1.15538      3.35610        -0.000894     -0.001487     -0.002919
      3.65284      0.89106      6.62744        -0.001168     -0.000498      0.002229
      4.47915      3.40537      6.93826        -0.001828     -0.000231      0.000030
     -4.66051     -1.82323      8.16490        -0.002380     -0.000374     -0.000094
     -1.92623     -0.22852      8.19194        -0.002341      0.000784      0.000105
     -1.91196     -0.27756     11.34465        -0.001590      0.001240     -0.000023
     -0.70880      5.03860      6.39192        -0.002841      0.000099     -0.000894
     -0.60005      1.92977      6.48729        -0.002864     -0.000174     -0.000495
     -0.56331      1.96625      3.31398        -0.002158     -0.000011      0.000359
      0.68399     -1.93047      8.20314        -0.004320     -0.000226     -0.000425
      0.71533     -1.92578     11.41111        -0.003642     -0.000433      0.000185
      0.82301     -5.01029      8.30546        -0.003015     -0.000204     -0.001705
      2.02052      0.23200      3.39293        -0.001503     -0.002219     -0.000384
      4.87958      1.87737      6.46721        -0.003015     -0.000308      0.000311
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90103284 eV

  ML energy  without entropy=     -320.90103284  ML energy(sigma->0) =     -320.90103284

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.73252522 E(eV): -.32090103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2056  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34021   -14.14715   -13.93011     0.72272    -0.56071    -0.81200
  in kB     -28.55607   -28.17163   -27.73943     1.43916    -1.11656    -1.61696
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.556     -28.172     -27.739       1.439      -1.117      -1.617
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07628      0.22861      6.51269        -0.001376     -0.001485      0.001201
      0.81324     -3.88919      4.83703         0.015896      0.001215     -0.001100
      2.00223     -3.18303      4.88662         0.015865      0.000676      0.005503
      1.78619     -2.03066      4.87690         0.003273      0.000171      0.000571
     -1.39598      3.44199      8.86796         0.005377      0.000138      0.002337
      2.52008     -3.43337      5.82571         0.002431      0.000703      0.002357
     -1.11989      5.14798      4.83106        -0.002559     -0.000699     -0.000308
     -4.24513     -3.35721      7.81818        -0.000021     -0.000081      0.000417
     -3.39807     -0.84020      7.89360        -0.001675      0.000663      0.001383
     -1.79753      0.17909      9.77770         0.001292     -0.000043     -0.000020
     -1.80347      1.37845      2.46187        -0.000605      0.000631     -0.001026
     -1.78320      1.14742      7.32987        -0.001714      0.000949      0.000660
     -0.92209      1.82204      4.89419        -0.002801      0.000242     -0.000065
     -0.77902      3.50651      6.93965         0.001430      0.000062     -0.000272
     -0.78722     -1.31565      7.79611        -0.001778      0.000534     -0.001443
     -0.57189     -1.02608     11.86764        -0.001918     -0.000464      0.001288
     -0.19364     -4.42500      4.73657         0.019797      0.005264     -0.007301
      0.64608     -3.50185      7.71320        -0.001955      0.000006     -0.000257
      0.79583      5.60737      6.63947        -0.002503      0.002654     -0.000937
      0.76483      1.13154      2.91574        -0.001502     -0.001218      0.001909
      0.87701     -1.82175      9.80905        -0.003792      0.000020     -0.000050
      0.84943      1.40810      6.88429        -0.002011     -0.001782     -0.001057
      1.43434     -4.96209      9.80266        -0.003352     -0.000718     -0.000313
      1.89096     -1.21424      7.45836        -0.001326     -0.000596      0.000967
      1.79292     -0.39927      4.86339         0.002533     -0.001227      0.000380
     -2.12455      1.10046     12.19286         0.000069      0.001178     -0.000364
      2.04113     -1.32465     12.15047        -0.001058     -0.000897     -0.000991
     -1.79405      5.87385      7.25234        -0.002602     -0.001859      0.000215
      3.35327      1.15534      3.35602        -0.000891     -0.001476     -0.002907
      3.65281      0.89104      6.62750        -0.001161     -0.000496      0.002220
      4.47910      3.40536      6.93826        -0.001817     -0.000232      0.000035
     -4.66055     -1.82323      8.16490        -0.002370     -0.000370     -0.000093
     -1.92627     -0.22851      8.19194        -0.002328      0.000774      0.000107
     -1.91198     -0.27754     11.34465        -0.001582      0.001225     -0.000017
     -0.70884      5.03860      6.39191        -0.002832      0.000100     -0.000891
     -0.60009      1.92977      6.48728        -0.002858     -0.000171     -0.000496
     -0.56334      1.96625      3.31398        -0.002154     -0.000014      0.000364
      0.68392     -1.93047      8.20313        -0.004302     -0.000226     -0.000424
      0.71527     -1.92579     11.41111        -0.003628     -0.000436      0.000188
      0.82296     -5.01030      8.30543        -0.003000     -0.000201     -0.001701
      2.02050      0.23196      3.39293        -0.001492     -0.002208     -0.000376
      4.87953      1.87736      6.46722        -0.002998     -0.000308      0.000309
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90108011 eV

  ML energy  without entropy=     -320.90108011  ML energy(sigma->0) =     -320.90108011

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.73410281 E(eV): -.32090108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2057  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34038   -14.14693   -13.93072     0.72273    -0.56023    -0.81229
  in kB     -28.55641   -28.17119   -27.74065     1.43918    -1.11560    -1.61753
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.556     -28.171     -27.741       1.439      -1.116      -1.618
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07626      0.22858      6.51271        -0.001368     -0.001474      0.001199
      0.81383     -3.88914      4.83699         0.015827      0.001217     -0.001106
      2.00282     -3.18300      4.88683         0.015796      0.000676      0.005478
      1.78667     -2.03063      4.87698         0.003260      0.000171      0.000568
     -1.39519      3.44201      8.86830         0.005356      0.000138      0.002329
      2.52045     -3.43327      5.82606         0.002418      0.000700      0.002347
     -1.11996      5.14796      4.83105        -0.002550     -0.000686     -0.000307
     -4.24513     -3.35722      7.81818        -0.000022     -0.000081      0.000423
     -3.39811     -0.84018      7.89364        -0.001666      0.000659      0.001375
     -1.79750      0.17909      9.77770         0.001290     -0.000053     -0.000018
     -1.80349      1.37846      2.46185        -0.000598      0.000625     -0.001028
     -1.78325      1.14745      7.32989        -0.001703      0.000945      0.000664
     -0.92216      1.82204      4.89419        -0.002801      0.000235     -0.000064
     -0.77898      3.50651      6.93964         0.001416      0.000063     -0.000276
     -0.78727     -1.31563      7.79607        -0.001770      0.000529     -0.001443
     -0.57195     -1.02609     11.86768        -0.001910     -0.000465      0.001289
     -0.19309     -4.42486      4.73637         0.019710      0.005254     -0.007292
      0.64602     -3.50185      7.71319        -0.001941      0.000007     -0.000261
      0.79576      5.60744      6.63945        -0.002492      0.002638     -0.000930
      0.76479      1.13151      2.91580        -0.001496     -0.001212      0.001910
      0.87690     -1.82175      9.80904        -0.003786      0.000014     -0.000049
      0.84938      1.40805      6.88426        -0.002001     -0.001768     -0.001063
      1.43425     -4.96211      9.80265        -0.003338     -0.000711     -0.000313
      1.89092     -1.21426      7.45839        -0.001320     -0.000587      0.000970
      1.79299     -0.39930      4.86340         0.002529     -0.001224      0.000381
     -2.12455      1.10050     12.19285         0.000068      0.001170     -0.000362
      2.04110     -1.32468     12.15044        -0.001051     -0.000894     -0.000991
     -1.79412      5.87380      7.25235        -0.002590     -0.001849      0.000216
      3.35324      1.15530      3.35594        -0.000888     -0.001466     -0.002894
      3.65278      0.89103      6.62756        -0.001153     -0.000495      0.002211
      4.47905      3.40535      6.93826        -0.001805     -0.000234      0.000040
     -4.66059     -1.82324      8.16490        -0.002360     -0.000366     -0.000091
     -1.92630     -0.22850      8.19194        -0.002315      0.000765      0.000108
     -1.91201     -0.27752     11.34465        -0.001575      0.001211     -0.000012
     -0.70889      5.03860      6.39189        -0.002822      0.000102     -0.000888
     -0.60014      1.92976      6.48727        -0.002851     -0.000169     -0.000496
     -0.56337      1.96625      3.31399        -0.002149     -0.000017      0.000368
      0.68386     -1.93048      8.20313        -0.004284     -0.000226     -0.000423
      0.71521     -1.92579     11.41112        -0.003613     -0.000438      0.000191
      0.82291     -5.01030      8.30541        -0.002986     -0.000198     -0.001698
      2.02047      0.23193      3.39292        -0.001482     -0.002196     -0.000368
      4.87949      1.87736      6.46722        -0.002982     -0.000308      0.000306
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90112718 eV

  ML energy  without entropy=     -320.90112718  ML energy(sigma->0) =     -320.90112718

      MLFF:  cpu time      0.0108: real time      0.0132
     LOOP+:  cpu time      0.0108: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.73568007 E(eV): -.32090113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2058  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34054   -14.14671   -13.93134     0.72273    -0.55975    -0.81257
  in kB     -28.55674   -28.17075   -27.74188     1.43920    -1.11464    -1.61810
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.556     -28.171     -27.742       1.439      -1.115      -1.618
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07624      0.22856      6.51273        -0.001360     -0.001464      0.001197
      0.81441     -3.88910      4.83696         0.015758      0.001218     -0.001113
      2.00340     -3.18298      4.88703         0.015728      0.000676      0.005452
      1.78715     -2.03061      4.87707         0.003246      0.000171      0.000565
     -1.39440      3.44203      8.86865         0.005335      0.000138      0.002320
      2.52081     -3.43317      5.82641         0.002405      0.000698      0.002337
     -1.12003      5.14794      4.83104        -0.002540     -0.000674     -0.000306
     -4.24513     -3.35722      7.81819        -0.000024     -0.000082      0.000429
     -3.39816     -0.84016      7.89368        -0.001658      0.000655      0.001367
     -1.79746      0.17909      9.77770         0.001289     -0.000064     -0.000016
     -1.80351      1.37848      2.46182        -0.000591      0.000620     -0.001029
     -1.78330      1.14747      7.32991        -0.001692      0.000941      0.000669
     -0.92224      1.82205      4.89419        -0.002802      0.000228     -0.000063
     -0.77894      3.50651      6.93964         0.001402      0.000063     -0.000280
     -0.78732     -1.31562      7.79603        -0.001762      0.000524     -0.001442
     -0.57200     -1.02610     11.86771        -0.001901     -0.000467      0.001290
     -0.19254     -4.42472      4.73617         0.019624      0.005244     -0.007284
      0.64597     -3.50185      7.71318        -0.001926      0.000008     -0.000265
      0.79569      5.60752      6.63942        -0.002482      0.002622     -0.000923
      0.76475      1.13148      2.91585        -0.001489     -0.001207      0.001911
      0.87680     -1.82175      9.80904        -0.003779      0.000008     -0.000047
      0.84932      1.40799      6.88423        -0.001991     -0.001754     -0.001069
      1.43415     -4.96213      9.80264        -0.003324     -0.000705     -0.000314
      1.89088     -1.21428      7.45841        -0.001314     -0.000577      0.000974
      1.79306     -0.39933      4.86341         0.002525     -0.001222      0.000382
     -2.12455      1.10053     12.19284         0.000067      0.001161     -0.000361
      2.04107     -1.32470     12.15042        -0.001044     -0.000891     -0.000991
     -1.79419      5.87374      7.25235        -0.002579     -0.001839      0.000217
      3.35322      1.15526      3.35586        -0.000884     -0.001455     -0.002881
      3.65274      0.89102      6.62762        -0.001146     -0.000493      0.002202
      4.47900      3.40535      6.93826        -0.001794     -0.000235      0.000046
     -4.66063     -1.82324      8.16490        -0.002350     -0.000363     -0.000090
     -1.92634     -0.22848      8.19194        -0.002302      0.000755      0.000109
     -1.91203     -0.27750     11.34464        -0.001567      0.001196     -0.000006
     -0.70893      5.03860      6.39188        -0.002813      0.000104     -0.000884
     -0.60018      1.92976      6.48727        -0.002844     -0.000167     -0.000496
     -0.56341      1.96625      3.31399        -0.002144     -0.000020      0.000372
      0.68379     -1.93048      8.20312        -0.004266     -0.000226     -0.000422
      0.71515     -1.92580     11.41112        -0.003599     -0.000441      0.000193
      0.82286     -5.01030      8.30538        -0.002971     -0.000195     -0.001695
      2.02045      0.23189      3.39291        -0.001472     -0.002185     -0.000360
      4.87944      1.87735      6.46723        -0.002965     -0.000308      0.000303
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90117404 eV

  ML energy  without entropy=     -320.90117404  ML energy(sigma->0) =     -320.90117404

      MLFF:  cpu time      0.0100: real time      0.0136
     LOOP+:  cpu time      0.0100: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.73725702 E(eV): -.32090117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2059  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34071   -14.14649   -13.93196     0.72274    -0.55927    -0.81286
  in kB     -28.55707   -28.17030   -27.74311     1.43922    -1.11368    -1.61867
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.557     -28.170     -27.743       1.439      -1.114      -1.619
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07621      0.22853      6.51275        -0.001352     -0.001453      0.001194
      0.81500     -3.88906      4.83692         0.015689      0.001219     -0.001120
      2.00399     -3.18295      4.88724         0.015659      0.000676      0.005427
      1.78764     -2.03059      4.87715         0.003233      0.000172      0.000561
     -1.39360      3.44205      8.86899         0.005313      0.000139      0.002311
      2.52117     -3.43306      5.82676         0.002392      0.000696      0.002327
     -1.12010      5.14792      4.83104        -0.002531     -0.000662     -0.000305
     -4.24513     -3.35722      7.81820        -0.000025     -0.000082      0.000436
     -3.39821     -0.84014      7.89372        -0.001650      0.000651      0.001360
     -1.79743      0.17909      9.77770         0.001287     -0.000074     -0.000013
     -1.80353      1.37850      2.46179        -0.000584      0.000614     -0.001031
     -1.78335      1.14750      7.32992        -0.001681      0.000937      0.000673
     -0.92231      1.82206      4.89419        -0.002803      0.000222     -0.000062
     -0.77890      3.50651      6.93963         0.001388      0.000063     -0.000283
     -0.78737     -1.31560      7.79599        -0.001754      0.000519     -0.001442
     -0.57205     -1.02612     11.86774        -0.001893     -0.000469      0.001292
     -0.19200     -4.42457      4.73598         0.019538      0.005235     -0.007275
      0.64591     -3.50185      7.71318        -0.001912      0.000008     -0.000269
      0.79563      5.60759      6.63939        -0.002471      0.002607     -0.000916
      0.76470      1.13144      2.91590        -0.001483     -0.001201      0.001912
      0.87670     -1.82175      9.80904        -0.003772      0.000003     -0.000046
      0.84926      1.40794      6.88421        -0.001981     -0.001740     -0.001074
      1.43406     -4.96215      9.80264        -0.003311     -0.000699     -0.000314
      1.89085     -1.21429      7.45844        -0.001307     -0.000568      0.000978
      1.79313     -0.39937      4.86342         0.002520     -0.001220      0.000383
     -2.12455      1.10056     12.19283         0.000066      0.001152     -0.000360
      2.04104     -1.32473     12.15039        -0.001038     -0.000888     -0.000991
     -1.79426      5.87369      7.25236        -0.002567     -0.001828      0.000218
      3.35319      1.15522      3.35577        -0.000881     -0.001444     -0.002869
      3.65271      0.89100      6.62769        -0.001139     -0.000491      0.002193
      4.47895      3.40534      6.93826        -0.001782     -0.000236      0.000051
     -4.66066     -1.82325      8.16490        -0.002340     -0.000359     -0.000088
     -1.92638     -0.22847      8.19194        -0.002289      0.000746      0.000110
     -1.91206     -0.27748     11.34464        -0.001559      0.001182     -0.000001
     -0.70898      5.03860      6.39187        -0.002804      0.000106     -0.000881
     -0.60023      1.92976      6.48726        -0.002837     -0.000165     -0.000496
     -0.56344      1.96625      3.31400        -0.002139     -0.000023      0.000376
      0.68372     -1.93048      8.20312        -0.004248     -0.000225     -0.000421
      0.71510     -1.92581     11.41112        -0.003584     -0.000444      0.000196
      0.82282     -5.01031      8.30535        -0.002956     -0.000192     -0.001691
      2.02043      0.23186      3.39291        -0.001462     -0.002174     -0.000352
      4.87939      1.87735      6.46723        -0.002949     -0.000308      0.000300
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90122070 eV

  ML energy  without entropy=     -320.90122070  ML energy(sigma->0) =     -320.90122070

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.73883364 E(eV): -.32090122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2060  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34087   -14.14626   -13.93258     0.72275    -0.55879    -0.81314
  in kB     -28.55739   -28.16986   -27.74434     1.43924    -1.11273    -1.61924
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.557     -28.170     -27.744       1.439      -1.113      -1.619
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07619      0.22851      6.51277        -0.001345     -0.001443      0.001192
      0.81559     -3.88901      4.83688         0.015620      0.001221     -0.001127
      2.00457     -3.18293      4.88744         0.015590      0.000677      0.005401
      1.78812     -2.03056      4.87724         0.003219      0.000172      0.000558
     -1.39281      3.44207      8.86934         0.005292      0.000139      0.002303
      2.52153     -3.43296      5.82711         0.002379      0.000693      0.002318
     -1.12017      5.14790      4.83103        -0.002521     -0.000650     -0.000303
     -4.24513     -3.35722      7.81821        -0.000026     -0.000083      0.000442
     -3.39825     -0.84012      7.89376        -0.001641      0.000647      0.001352
     -1.79739      0.17909      9.77770         0.001285     -0.000085     -0.000011
     -1.80355      1.37852      2.46177        -0.000577      0.000608     -0.001032
     -1.78339      1.14753      7.32994        -0.001670      0.000933      0.000677
     -0.92239      1.82207      4.89419        -0.002804      0.000215     -0.000061
     -0.77886      3.50651      6.93962         0.001375      0.000064     -0.000287
     -0.78742     -1.31559      7.79595        -0.001746      0.000514     -0.001442
     -0.57211     -1.02613     11.86778        -0.001884     -0.000470      0.001293
     -0.19145     -4.42443      4.73578         0.019452      0.005225     -0.007266
      0.64586     -3.50185      7.71317        -0.001897      0.000009     -0.000273
      0.79556      5.60767      6.63937        -0.002460      0.002591     -0.000908
      0.76466      1.13141      2.91595        -0.001477     -0.001196      0.001913
      0.87659     -1.82174      9.80904        -0.003766     -0.000003     -0.000045
      0.84921      1.40789      6.88418        -0.001971     -0.001726     -0.001079
      1.43397     -4.96217      9.80263        -0.003297     -0.000692     -0.000314
      1.89081     -1.21431      7.45846        -0.001301     -0.000559      0.000982
      1.79320     -0.39940      4.86343         0.002516     -0.001217      0.000384
     -2.12454      1.10060     12.19282         0.000064      0.001144     -0.000358
      2.04101     -1.32475     12.15036        -0.001031     -0.000885     -0.000991
     -1.79434      5.87364      7.25237        -0.002555     -0.001818      0.000219
      3.35317      1.15518      3.35569        -0.000878     -0.001434     -0.002856
      3.65268      0.89099      6.62775        -0.001131     -0.000490      0.002185
      4.47890      3.40534      6.93826        -0.001771     -0.000237      0.000056
     -4.66070     -1.82326      8.16490        -0.002331     -0.000355     -0.000087
     -1.92642     -0.22846      8.19194        -0.002276      0.000736      0.000111
     -1.91208     -0.27746     11.34464        -0.001551      0.001167      0.000004
     -0.70902      5.03860      6.39185        -0.002795      0.000108     -0.000877
     -0.60027      1.92975      6.48725        -0.002831     -0.000163     -0.000496
     -0.56347      1.96625      3.31400        -0.002135     -0.000026      0.000380
      0.68365     -1.93049      8.20311        -0.004230     -0.000225     -0.000420
      0.71504     -1.92581     11.41112        -0.003569     -0.000447      0.000199
      0.82277     -5.01031      8.30533        -0.002941     -0.000189     -0.001688
      2.02040      0.23182      3.39290        -0.001452     -0.002162     -0.000345
      4.87934      1.87734      6.46724        -0.002932     -0.000308      0.000297
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90126716 eV

  ML energy  without entropy=     -320.90126716  ML energy(sigma->0) =     -320.90126716

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.74040995 E(eV): -.32090127E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2061  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34104   -14.14604   -13.93320     0.72276    -0.55831    -0.81343
  in kB     -28.55772   -28.16942   -27.74557     1.43926    -1.11177    -1.61980
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.557     -28.169     -27.746       1.439      -1.112      -1.620
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07617      0.22848      6.51279        -0.001337     -0.001433      0.001190
      0.81617     -3.88897      4.83684         0.015551      0.001222     -0.001133
      2.00516     -3.18291      4.88764         0.015522      0.000677      0.005376
      1.78860     -2.03054      4.87732         0.003206      0.000172      0.000555
     -1.39202      3.44209      8.86968         0.005271      0.000139      0.002294
      2.52190     -3.43286      5.82746         0.002366      0.000691      0.002308
     -1.12024      5.14788      4.83102        -0.002511     -0.000638     -0.000302
     -4.24513     -3.35722      7.81822        -0.000028     -0.000083      0.000448
     -3.39830     -0.84010      7.89379        -0.001633      0.000643      0.001345
     -1.79736      0.17909      9.77770         0.001283     -0.000095     -0.000009
     -1.80356      1.37854      2.46174        -0.000570      0.000603     -0.001033
     -1.78344      1.14755      7.32996        -0.001659      0.000929      0.000682
     -0.92246      1.82208      4.89418        -0.002804      0.000208     -0.000060
     -0.77882      3.50652      6.93962         0.001361      0.000064     -0.000291
     -0.78747     -1.31557      7.79591        -0.001738      0.000510     -0.001441
     -0.57216     -1.02614     11.86781        -0.001876     -0.000472      0.001294
     -0.19090     -4.42429      4.73558         0.019366      0.005216     -0.007257
      0.64580     -3.50185      7.71316        -0.001883      0.000010     -0.000276
      0.79549      5.60774      6.63934        -0.002449      0.002575     -0.000901
      0.76462      1.13138      2.91600        -0.001470     -0.001190      0.001914
      0.87649     -1.82174      9.80904        -0.003759     -0.000009     -0.000044
      0.84915      1.40784      6.88415        -0.001961     -0.001713     -0.001085
      1.43388     -4.96219      9.80262        -0.003283     -0.000686     -0.000314
      1.89077     -1.21433      7.45849        -0.001295     -0.000550      0.000985
      1.79327     -0.39943      4.86344         0.002511     -0.001215      0.000385
     -2.12454      1.10063     12.19281         0.000063      0.001135     -0.000357
      2.04098     -1.32478     12.15034        -0.001024     -0.000882     -0.000992
     -1.79441      5.87359      7.25237        -0.002543     -0.001808      0.000220
      3.35315      1.15513      3.35561        -0.000874     -0.001423     -0.002844
      3.65265      0.89098      6.62781        -0.001124     -0.000488      0.002176
      4.47884      3.40533      6.93826        -0.001759     -0.000239      0.000061
     -4.66074     -1.82326      8.16489        -0.002321     -0.000352     -0.000086
     -1.92645     -0.22844      8.19195        -0.002264      0.000727      0.000113
     -1.91211     -0.27744     11.34464        -0.001543      0.001153      0.000009
     -0.70907      5.03861      6.39184        -0.002786      0.000110     -0.000873
     -0.60032      1.92975      6.48724        -0.002824     -0.000161     -0.000496
     -0.56351      1.96625      3.31401        -0.002130     -0.000028      0.000385
      0.68359     -1.93049      8.20310        -0.004212     -0.000225     -0.000419
      0.71498     -1.92582     11.41113        -0.003555     -0.000449      0.000201
      0.82272     -5.01031      8.30530        -0.002926     -0.000187     -0.001685
      2.02038      0.23179      3.39289        -0.001442     -0.002151     -0.000337
      4.87930      1.87734      6.46724        -0.002916     -0.000308      0.000294
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90131342 eV

  ML energy  without entropy=     -320.90131342  ML energy(sigma->0) =     -320.90131342

      MLFF:  cpu time      0.0099: real time      0.0202
     LOOP+:  cpu time      0.0099: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.74198594 E(eV): -.32090131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2062  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34120   -14.14582   -13.93382     0.72278    -0.55783    -0.81371
  in kB     -28.55804   -28.16897   -27.74681     1.43928    -1.11082    -1.62037
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.558     -28.169     -27.747       1.439      -1.111      -1.620
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07615      0.22846      6.51281        -0.001329     -0.001423      0.001188
      0.81676     -3.88892      4.83680         0.015482      0.001223     -0.001140
      2.00575     -3.18288      4.88785         0.015453      0.000677      0.005351
      1.78909     -2.03051      4.87741         0.003192      0.000173      0.000552
     -1.39122      3.44211      8.87002         0.005249      0.000138      0.002286
      2.52226     -3.43275      5.82780         0.002353      0.000689      0.002298
     -1.12031      5.14785      4.83101        -0.002502     -0.000625     -0.000301
     -4.24513     -3.35723      7.81824        -0.000029     -0.000084      0.000454
     -3.39835     -0.84009      7.89383        -0.001625      0.000639      0.001337
     -1.79732      0.17909      9.77770         0.001281     -0.000105     -0.000007
     -1.80358      1.37855      2.46171        -0.000563      0.000597     -0.001035
     -1.78349      1.14758      7.32997        -0.001648      0.000925      0.000686
     -0.92254      1.82208      4.89418        -0.002805      0.000201     -0.000059
     -0.77878      3.50652      6.93961         0.001348      0.000064     -0.000295
     -0.78752     -1.31556      7.79588        -0.001730      0.000505     -0.001441
     -0.57221     -1.02615     11.86785        -0.001867     -0.000473      0.001295
     -0.19035     -4.42414      4.73538         0.019280      0.005207     -0.007248
      0.64575     -3.50185      7.71316        -0.001868      0.000010     -0.000280
      0.79542      5.60782      6.63931        -0.002438      0.002559     -0.000894
      0.76458      1.13134      2.91605        -0.001464     -0.001185      0.001915
      0.87639     -1.82174      9.80904        -0.003752     -0.000014     -0.000043
      0.84910      1.40779      6.88412        -0.001951     -0.001699     -0.001090
      1.43378     -4.96221      9.80261        -0.003270     -0.000680     -0.000314
      1.89074     -1.21435      7.45851        -0.001289     -0.000540      0.000989
      1.79334     -0.39947      4.86345         0.002507     -0.001212      0.000386
     -2.12454      1.10066     12.19280         0.000062      0.001127     -0.000356
      2.04095     -1.32480     12.15031        -0.001017     -0.000879     -0.000992
     -1.79448      5.87354      7.25238        -0.002531     -0.001798      0.000221
      3.35312      1.15509      3.35553        -0.000871     -0.001413     -0.002831
      3.65261      0.89096      6.62787        -0.001117     -0.000486      0.002167
      4.47879      3.40532      6.93826        -0.001748     -0.000240      0.000066
     -4.66077     -1.82327      8.16489        -0.002311     -0.000348     -0.000084
     -1.92649     -0.22843      8.19195        -0.002251      0.000718      0.000114
     -1.91213     -0.27742     11.34464        -0.001535      0.001139      0.000015
     -0.70911      5.03861      6.39182        -0.002777      0.000112     -0.000870
     -0.60036      1.92975      6.48724        -0.002817     -0.000159     -0.000496
     -0.56354      1.96625      3.31401        -0.002125     -0.000031      0.000389
      0.68352     -1.93049      8.20310        -0.004194     -0.000225     -0.000418
      0.71493     -1.92583     11.41113        -0.003540     -0.000452      0.000204
      0.82267     -5.01032      8.30527        -0.002911     -0.000184     -0.001681
      2.02036      0.23175      3.39289        -0.001432     -0.002140     -0.000330
      4.87925      1.87733      6.46725        -0.002899     -0.000307      0.000291
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90135948 eV

  ML energy  without entropy=     -320.90135948  ML energy(sigma->0) =     -320.90135948

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.74356161 E(eV): -.32090136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2063  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34136   -14.14560   -13.93444     0.72279    -0.55735    -0.81400
  in kB     -28.55836   -28.16853   -27.74804     1.43930    -1.10986    -1.62093
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.558     -28.169     -27.748       1.439      -1.110      -1.621
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07612      0.22843      6.51283        -0.001321     -0.001412      0.001185
      0.81735     -3.88888      4.83676         0.015413      0.001225     -0.001146
      2.00633     -3.18286      4.88805         0.015385      0.000678      0.005325
      1.78957     -2.03049      4.87749         0.003179      0.000173      0.000549
     -1.39043      3.44213      8.87037         0.005228      0.000138      0.002277
      2.52262     -3.43265      5.82815         0.002340      0.000686      0.002289
     -1.12038      5.14783      4.83100        -0.002492     -0.000613     -0.000300
     -4.24513     -3.35723      7.81825        -0.000031     -0.000084      0.000460
     -3.39839     -0.84007      7.89387        -0.001616      0.000635      0.001329
     -1.79728      0.17909      9.77769         0.001279     -0.000115     -0.000005
     -1.80360      1.37857      2.46168        -0.000556      0.000592     -0.001036
     -1.78354      1.14760      7.32999        -0.001637      0.000921      0.000690
     -0.92262      1.82209      4.89418        -0.002805      0.000195     -0.000058
     -0.77874      3.50652      6.93960         0.001334      0.000064     -0.000298
     -0.78757     -1.31554      7.79584        -0.001722      0.000500     -0.001440
     -0.57227     -1.02616     11.86788        -0.001859     -0.000475      0.001296
     -0.18980     -4.42400      4.73518         0.019194      0.005198     -0.007239
      0.64569     -3.50185      7.71315        -0.001854      0.000011     -0.000284
      0.79535      5.60789      6.63929        -0.002428      0.002543     -0.000887
      0.76454      1.13131      2.91610        -0.001457     -0.001179      0.001916
      0.87628     -1.82174      9.80903        -0.003745     -0.000020     -0.000041
      0.84904      1.40774      6.88410        -0.001941     -0.001685     -0.001095
      1.43369     -4.96223      9.80260        -0.003256     -0.000673     -0.000315
      1.89070     -1.21436      7.45854        -0.001283     -0.000531      0.000992
      1.79341     -0.39950      4.86346         0.002502     -0.001210      0.000387
     -2.12454      1.10069     12.19279         0.000061      0.001118     -0.000354
      2.04092     -1.32483     12.15028        -0.001010     -0.000876     -0.000992
     -1.79455      5.87348      7.25238        -0.002519     -0.001788      0.000222
      3.35310      1.15505      3.35545        -0.000868     -0.001402     -0.002819
      3.65258      0.89095      6.62793        -0.001109     -0.000484      0.002158
      4.47874      3.40532      6.93826        -0.001737     -0.000241      0.000071
     -4.66081     -1.82327      8.16489        -0.002301     -0.000344     -0.000083
     -1.92653     -0.22842      8.19195        -0.002238      0.000708      0.000115
     -1.91216     -0.27740     11.34464        -0.001528      0.001125      0.000020
     -0.70915      5.03861      6.39181        -0.002768      0.000114     -0.000866
     -0.60041      1.92975      6.48723        -0.002811     -0.000157     -0.000496
     -0.56357      1.96625      3.31402        -0.002120     -0.000034      0.000393
      0.68345     -1.93050      8.20309        -0.004176     -0.000225     -0.000417
      0.71487     -1.92583     11.41113        -0.003526     -0.000455      0.000206
      0.82263     -5.01032      8.30525        -0.002896     -0.000181     -0.001678
      2.02033      0.23172      3.39288        -0.001422     -0.002129     -0.000322
      4.87920      1.87733      6.46725        -0.002883     -0.000307      0.000289
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90140533 eV

  ML energy  without entropy=     -320.90140533  ML energy(sigma->0) =     -320.90140533

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.74513696 E(eV): -.32090141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2064  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34152   -14.14537   -13.93506     0.72280    -0.55687    -0.81428
  in kB     -28.55868   -28.16809   -27.74928     1.43933    -1.10891    -1.62150
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.558     -28.168     -27.749       1.439      -1.109      -1.621
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07610      0.22841      6.51285        -0.001313     -0.001402      0.001183
      0.81793     -3.88884      4.83673         0.015345      0.001226     -0.001153
      2.00692     -3.18283      4.88825         0.015316      0.000678      0.005300
      1.79005     -2.03046      4.87758         0.003165      0.000173      0.000546
     -1.38964      3.44215      8.87071         0.005207      0.000138      0.002269
      2.52298     -3.43255      5.82850         0.002327      0.000684      0.002279
     -1.12045      5.14781      4.83099        -0.002482     -0.000601     -0.000298
     -4.24513     -3.35723      7.81826        -0.000032     -0.000084      0.000467
     -3.39844     -0.84005      7.89391        -0.001608      0.000631      0.001322
     -1.79725      0.17909      9.77769         0.001277     -0.000125     -0.000003
     -1.80361      1.37859      2.46165        -0.000549      0.000586     -0.001037
     -1.78359      1.14763      7.33001        -0.001626      0.000916      0.000694
     -0.92269      1.82210      4.89418        -0.002806      0.000188     -0.000057
     -0.77870      3.50652      6.93959         0.001321      0.000064     -0.000302
     -0.78762     -1.31553      7.79580        -0.001714      0.000495     -0.001440
     -0.57232     -1.02618     11.86792        -0.001850     -0.000477      0.001297
     -0.18925     -4.42385      4.73498         0.019109      0.005188     -0.007229
      0.64564     -3.50185      7.71315        -0.001840      0.000012     -0.000287
      0.79528      5.60796      6.63926        -0.002417      0.002527     -0.000880
      0.76450      1.13127      2.91616        -0.001451     -0.001174      0.001916
      0.87618     -1.82174      9.80903        -0.003739     -0.000025     -0.000040
      0.84899      1.40769      6.88407        -0.001931     -0.001671     -0.001100
      1.43360     -4.96225      9.80259        -0.003242     -0.000667     -0.000315
      1.89066     -1.21438      7.45857        -0.001277     -0.000522      0.000996
      1.79347     -0.39953      4.86347         0.002497     -0.001207      0.000389
     -2.12454      1.10073     12.19278         0.000060      0.001110     -0.000353
      2.04089     -1.32485     12.15025        -0.001003     -0.000874     -0.000992
     -1.79462      5.87343      7.25239        -0.002507     -0.001778      0.000223
      3.35307      1.15501      3.35537        -0.000864     -0.001392     -0.002807
      3.65255      0.89093      6.62799        -0.001102     -0.000483      0.002149
      4.47869      3.40531      6.93826        -0.001725     -0.000242      0.000076
     -4.66085     -1.82328      8.16489        -0.002292     -0.000341     -0.000081
     -1.92656     -0.22841      8.19195        -0.002226      0.000699      0.000116
     -1.91218     -0.27738     11.34464        -0.001520      0.001110      0.000025
     -0.70920      5.03861      6.39180        -0.002759      0.000116     -0.000863
     -0.60045      1.92974      6.48722        -0.002804     -0.000155     -0.000495
     -0.56361      1.96625      3.31403        -0.002116     -0.000037      0.000397
      0.68338     -1.93050      8.20308        -0.004157     -0.000224     -0.000416
      0.71481     -1.92584     11.41113        -0.003511     -0.000458      0.000209
      0.82258     -5.01032      8.30522        -0.002881     -0.000178     -0.001674
      2.02031      0.23168      3.39287        -0.001412     -0.002118     -0.000315
      4.87915      1.87732      6.46726        -0.002866     -0.000307      0.000286
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90145099 eV

  ML energy  without entropy=     -320.90145099  ML energy(sigma->0) =     -320.90145099

      MLFF:  cpu time      0.0116: real time      0.0121
     LOOP+:  cpu time      0.0116: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.74671199 E(eV): -.32090145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2065  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34168   -14.14515   -13.93568     0.72281    -0.55639    -0.81456
  in kB     -28.55899   -28.16765   -27.75052     1.43935    -1.10796    -1.62206
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.559     -28.168     -27.750       1.439      -1.108      -1.622
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07608      0.22838      6.51287        -0.001306     -0.001392      0.001181
      0.81852     -3.88879      4.83669         0.015276      0.001228     -0.001159
      2.00750     -3.18281      4.88846         0.015248      0.000679      0.005275
      1.79054     -2.03044      4.87766         0.003152      0.000174      0.000543
     -1.38885      3.44217      8.87106         0.005185      0.000138      0.002260
      2.52334     -3.43244      5.82885         0.002314      0.000682      0.002269
     -1.12052      5.14779      4.83098        -0.002473     -0.000590     -0.000297
     -4.24513     -3.35723      7.81827        -0.000034     -0.000085      0.000473
     -3.39849     -0.84003      7.89395        -0.001600      0.000627      0.001314
     -1.79721      0.17909      9.77769         0.001275     -0.000136     -0.000001
     -1.80363      1.37861      2.46163        -0.000542      0.000580     -0.001038
     -1.78363      1.14766      7.33003        -0.001616      0.000912      0.000698
     -0.92277      1.82210      4.89418        -0.002806      0.000181     -0.000056
     -0.77866      3.50652      6.93959         0.001307      0.000065     -0.000306
     -0.78767     -1.31551      7.79576        -0.001706      0.000490     -0.001439
     -0.57237     -1.02619     11.86795        -0.001842     -0.000478      0.001298
     -0.18871     -4.42371      4.73478         0.019023      0.005180     -0.007220
      0.64558     -3.50185      7.71314        -0.001825      0.000013     -0.000291
      0.79521      5.60804      6.63924        -0.002406      0.002511     -0.000873
      0.76446      1.13124      2.91621        -0.001444     -0.001168      0.001917
      0.87607     -1.82174      9.80903        -0.003732     -0.000031     -0.000039
      0.84893      1.40764      6.88404        -0.001921     -0.001658     -0.001105
      1.43351     -4.96227      9.80259        -0.003229     -0.000661     -0.000315
      1.89063     -1.21440      7.45859        -0.001270     -0.000513      0.000999
      1.79354     -0.39957      4.86348         0.002493     -0.001204      0.000390
     -2.12453      1.10076     12.19277         0.000059      0.001101     -0.000352
      2.04086     -1.32487     12.15023        -0.000997     -0.000871     -0.000992
     -1.79470      5.87338      7.25240        -0.002495     -0.001767      0.000224
      3.35305      1.15497      3.35529        -0.000861     -0.001381     -0.002794
      3.65252      0.89092      6.62805        -0.001095     -0.000481      0.002141
      4.47864      3.40531      6.93826        -0.001714     -0.000243      0.000081
     -4.66089     -1.82329      8.16489        -0.002282     -0.000337     -0.000080
     -1.92660     -0.22839      8.19195        -0.002213      0.000689      0.000118
     -1.91221     -0.27736     11.34464        -0.001512      0.001096      0.000030
     -0.70924      5.03861      6.39178        -0.002750      0.000117     -0.000859
     -0.60049      1.92974      6.48721        -0.002797     -0.000154     -0.000495
     -0.56364      1.96625      3.31403        -0.002111     -0.000040      0.000401
      0.68331     -1.93051      8.20308        -0.004139     -0.000224     -0.000415
      0.71475     -1.92585     11.41114        -0.003497     -0.000460      0.000211
      0.82253     -5.01033      8.30519        -0.002866     -0.000175     -0.001671
      2.02028      0.23165      3.39287        -0.001402     -0.002107     -0.000308
      4.87911      1.87732      6.46726        -0.002850     -0.000307      0.000283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90149645 eV

  ML energy  without entropy=     -320.90149645  ML energy(sigma->0) =     -320.90149645

      MLFF:  cpu time      0.0100: real time      0.0170
     LOOP+:  cpu time      0.0100: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.74828671 E(eV): -.32090150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2066  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34183   -14.14493   -13.93631     0.72282    -0.55592    -0.81485
  in kB     -28.55930   -28.16721   -27.75177     1.43937    -1.10701    -1.62263
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.559     -28.167     -27.752       1.439      -1.107      -1.623
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07605      0.22836      6.51289        -0.001298     -0.001381      0.001178
      0.81910     -3.88875      4.83665         0.015208      0.001229     -0.001165
      2.00808     -3.18278      4.88866         0.015180      0.000679      0.005250
      1.79102     -2.03041      4.87774         0.003138      0.000174      0.000540
     -1.38805      3.44219      8.87140         0.005164      0.000138      0.002252
      2.52369     -3.43234      5.82919         0.002301      0.000679      0.002259
     -1.12059      5.14778      4.83098        -0.002463     -0.000578     -0.000296
     -4.24513     -3.35724      7.81828        -0.000035     -0.000085      0.000479
     -3.39853     -0.84001      7.89399        -0.001592      0.000623      0.001306
     -1.79718      0.17909      9.77769         0.001273     -0.000146      0.000001
     -1.80365      1.37862      2.46160        -0.000535      0.000575     -0.001039
     -1.78368      1.14768      7.33005        -0.001605      0.000908      0.000702
     -0.92285      1.82211      4.89418        -0.002806      0.000174     -0.000055
     -0.77862      3.50652      6.93958         0.001294      0.000065     -0.000309
     -0.78772     -1.31550      7.79572        -0.001698      0.000486     -0.001439
     -0.57242     -1.02620     11.86799        -0.001834     -0.000480      0.001299
     -0.18816     -4.42356      4.73458         0.018938      0.005171     -0.007211
      0.64553     -3.50185      7.71313        -0.001811      0.000013     -0.000294
      0.79514      5.60811      6.63921        -0.002396      0.002496     -0.000866
      0.76441      1.13121      2.91626        -0.001438     -0.001163      0.001918
      0.87597     -1.82174      9.80903        -0.003724     -0.000036     -0.000038
      0.84887      1.40759      6.88401        -0.001912     -0.001644     -0.001110
      1.43341     -4.96229      9.80258        -0.003215     -0.000655     -0.000315
      1.89059     -1.21441      7.45862        -0.001264     -0.000504      0.001003
      1.79361     -0.39960      4.86349         0.002488     -0.001202      0.000390
     -2.12453      1.10079     12.19276         0.000058      0.001093     -0.000350
      2.04083     -1.32490     12.15020        -0.000990     -0.000868     -0.000991
     -1.79477      5.87333      7.25240        -0.002484     -0.001757      0.000225
      3.35302      1.15493      3.35521        -0.000858     -0.001371     -0.002782
      3.65248      0.89091      6.62812        -0.001088     -0.000479      0.002132
      4.47859      3.40530      6.93826        -0.001702     -0.000244      0.000085
     -4.66092     -1.82329      8.16489        -0.002272     -0.000334     -0.000078
     -1.92664     -0.22838      8.19195        -0.002200      0.000680      0.000119
     -1.91223     -0.27734     11.34464        -0.001505      0.001083      0.000035
     -0.70929      5.03861      6.39177        -0.002741      0.000119     -0.000856
     -0.60054      1.92974      6.48721        -0.002791     -0.000152     -0.000495
     -0.56368      1.96625      3.31404        -0.002106     -0.000043      0.000404
      0.68325     -1.93051      8.20307        -0.004121     -0.000224     -0.000414
      0.71470     -1.92585     11.41114        -0.003482     -0.000463      0.000214
      0.82248     -5.01033      8.30517        -0.002851     -0.000172     -0.001668
      2.02026      0.23161      3.39286        -0.001392     -0.002096     -0.000300
      4.87906      1.87731      6.46727        -0.002833     -0.000307      0.000280
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90154170 eV

  ML energy  without entropy=     -320.90154170  ML energy(sigma->0) =     -320.90154170

      MLFF:  cpu time      0.0102: real time      0.0146
     LOOP+:  cpu time      0.0102: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.74986111 E(eV): -.32090154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2067  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34199   -14.14471   -13.93693     0.72283    -0.55544    -0.81513
  in kB     -28.55961   -28.16676   -27.75301     1.43940    -1.10606    -1.62319
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.559     -28.167     -27.753       1.439      -1.106      -1.623
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07603      0.22833      6.51291        -0.001290     -0.001371      0.001176
      0.81969     -3.88870      4.83660         0.015140      0.001231     -0.001171
      2.00867     -3.18276      4.88886         0.015112      0.000679      0.005225
      1.79150     -2.03039      4.87783         0.003125      0.000174      0.000537
     -1.38726      3.44221      8.87175         0.005143      0.000138      0.002243
      2.52405     -3.43224      5.82954         0.002288      0.000677      0.002250
     -1.12066      5.14776      4.83097        -0.002453     -0.000566     -0.000294
     -4.24513     -3.35724      7.81829        -0.000037     -0.000086      0.000485
     -3.39858     -0.83999      7.89402        -0.001583      0.000619      0.001299
     -1.79714      0.17909      9.77769         0.001271     -0.000155      0.000003
     -1.80366      1.37864      2.46157        -0.000528      0.000569     -0.001041
     -1.78373      1.14771      7.33006        -0.001594      0.000904      0.000706
     -0.92292      1.82212      4.89417        -0.002806      0.000168     -0.000054
     -0.77858      3.50653      6.93957         0.001281      0.000065     -0.000313
     -0.78776     -1.31548      7.79568        -0.001690      0.000481     -0.001438
     -0.57248     -1.02622     11.86802        -0.001825     -0.000481      0.001300
     -0.18761     -4.42341      4.73437         0.018852      0.005162     -0.007202
      0.64547     -3.50185      7.71312        -0.001797      0.000014     -0.000298
      0.79507      5.60818      6.63918        -0.002385      0.002480     -0.000859
      0.76437      1.13117      2.91631        -0.001431     -0.001157      0.001918
      0.87587     -1.82174      9.80903        -0.003717     -0.000041     -0.000037
      0.84882      1.40755      6.88398        -0.001902     -0.001631     -0.001115
      1.43332     -4.96231      9.80257        -0.003201     -0.000649     -0.000315
      1.89055     -1.21443      7.45865        -0.001258     -0.000496      0.001006
      1.79368     -0.39964      4.86350         0.002484     -0.001199      0.000391
     -2.12453      1.10083     12.19275         0.000057      0.001084     -0.000349
      2.04080     -1.32492     12.15017        -0.000983     -0.000865     -0.000991
     -1.79484      5.87328      7.25241        -0.002472     -0.001747      0.000226
      3.35300      1.15489      3.35513        -0.000854     -0.001361     -0.002770
      3.65245      0.89089      6.62818        -0.001080     -0.000478      0.002123
      4.47854      3.40529      6.93826        -0.001691     -0.000246      0.000090
     -4.66096     -1.82330      8.16488        -0.002263     -0.000331     -0.000077
     -1.92667     -0.22837      8.19196        -0.002188      0.000671      0.000120
     -1.91226     -0.27732     11.34464        -0.001497      0.001069      0.000040
     -0.70933      5.03861      6.39175        -0.002732      0.000121     -0.000852
     -0.60058      1.92974      6.48720        -0.002784     -0.000150     -0.000495
     -0.56371      1.96625      3.31404        -0.002101     -0.000046      0.000408
      0.68318     -1.93051      8.20306        -0.004103     -0.000224     -0.000413
      0.71464     -1.92586     11.41114        -0.003468     -0.000466      0.000216
      0.82244     -5.01033      8.30514        -0.002836     -0.000169     -0.001664
      2.02024      0.23158      3.39286        -0.001382     -0.002084     -0.000293
      4.87901      1.87731      6.46727        -0.002817     -0.000307      0.000277
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90158676 eV

  ML energy  without entropy=     -320.90158676  ML energy(sigma->0) =     -320.90158676

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.75143519 E(eV): -.32090159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2068  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34215   -14.14449   -13.93756     0.72285    -0.55496    -0.81542
  in kB     -28.55994   -28.16632   -27.75427     1.43943    -1.10511    -1.62377
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.560     -28.166     -27.754       1.439      -1.105      -1.624
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07601      0.22831      6.51293        -0.001283     -0.001361      0.001174
      0.82027     -3.88866      4.83656         0.015071      0.001232     -0.001177
      2.00925     -3.18273      4.88906         0.015044      0.000680      0.005201
      1.79198     -2.03036      4.87791         0.003113      0.000174      0.000535
     -1.38647      3.44223      8.87209         0.005121      0.000138      0.002235
      2.52441     -3.43213      5.82989         0.002275      0.000675      0.002240
     -1.12074      5.14774      4.83096        -0.002444     -0.000554     -0.000293
     -4.24513     -3.35724      7.81830        -0.000038     -0.000086      0.000491
     -3.39862     -0.83998      7.89406        -0.001575      0.000615      0.001291
     -1.79711      0.17909      9.77769         0.001268     -0.000165      0.000005
     -1.80368      1.37866      2.46154        -0.000521      0.000563     -0.001042
     -1.78377      1.14774      7.33008        -0.001584      0.000900      0.000710
     -0.92300      1.82212      4.89417        -0.002807      0.000161     -0.000053
     -0.77854      3.50653      6.93956         0.001267      0.000065     -0.000317
     -0.78781     -1.31547      7.79564        -0.001682      0.000476     -0.001437
     -0.57253     -1.02623     11.86806        -0.001817     -0.000483      0.001301
     -0.18707     -4.42327      4.73417         0.018765      0.005154     -0.007194
      0.64542     -3.50185      7.71312        -0.001783      0.000015     -0.000301
      0.79500      5.60826      6.63916        -0.002374      0.002464     -0.000852
      0.76433      1.13114      2.91637        -0.001425     -0.001152      0.001919
      0.87576     -1.82174      9.80903        -0.003710     -0.000047     -0.000036
      0.84876      1.40750      6.88395        -0.001892     -0.001617     -0.001120
      1.43323     -4.96233      9.80256        -0.003188     -0.000643     -0.000315
      1.89052     -1.21445      7.45867        -0.001252     -0.000487      0.001009
      1.79376     -0.39967      4.86351         0.002479     -0.001196      0.000392
     -2.12453      1.10086     12.19274         0.000056      0.001076     -0.000348
      2.04077     -1.32495     12.15014        -0.000977     -0.000862     -0.000991
     -1.79491      5.87323      7.25241        -0.002460     -0.001737      0.000227
      3.35297      1.15485      3.35505        -0.000851     -0.001350     -0.002758
      3.65242      0.89088      6.62824        -0.001073     -0.000476      0.002114
      4.47849      3.40529      6.93826        -0.001680     -0.000247      0.000095
     -4.66100     -1.82330      8.16488        -0.002253     -0.000327     -0.000075
     -1.92671     -0.22836      8.19196        -0.002175      0.000661      0.000121
     -1.91228     -0.27730     11.34464        -0.001489      0.001055      0.000045
     -0.70938      5.03862      6.39174        -0.002723      0.000122     -0.000849
     -0.60063      1.92973      6.48719        -0.002777     -0.000148     -0.000495
     -0.56374      1.96625      3.31405        -0.002096     -0.000049      0.000412
      0.68311     -1.93052      8.20306        -0.004085     -0.000223     -0.000412
      0.71458     -1.92587     11.41115        -0.003453     -0.000468      0.000218
      0.82239     -5.01034      8.30511        -0.002822     -0.000167     -0.001661
      2.02021      0.23154      3.39285        -0.001372     -0.002073     -0.000286
      4.87896      1.87730      6.46728        -0.002800     -0.000307      0.000274
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90163162 eV

  ML energy  without entropy=     -320.90163162  ML energy(sigma->0) =     -320.90163162

      MLFF:  cpu time      0.0116: real time      0.0122
     LOOP+:  cpu time      0.0116: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.75300896 E(eV): -.32090163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2069  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34230   -14.14427   -13.93819     0.72286    -0.55448    -0.81570
  in kB     -28.56024   -28.16588   -27.75552     1.43946    -1.10416    -1.62433
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.560     -28.166     -27.755       1.440      -1.104      -1.624
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07599      0.22829      6.51295        -0.001275     -0.001351      0.001172
      0.82086     -3.88861      4.83652         0.015003      0.001234     -0.001183
      2.00984     -3.18271      4.88927         0.014976      0.000680      0.005176
      1.79247     -2.03034      4.87800         0.003100      0.000175      0.000532
     -1.38567      3.44225      8.87244         0.005100      0.000138      0.002226
      2.52477     -3.43203      5.83024         0.002262      0.000673      0.002231
     -1.12081      5.14772      4.83095        -0.002434     -0.000542     -0.000292
     -4.24513     -3.35724      7.81831        -0.000040     -0.000087      0.000496
     -3.39867     -0.83996      7.89410        -0.001567      0.000610      0.001283
     -1.79707      0.17909      9.77769         0.001266     -0.000175      0.000007
     -1.80370      1.37868      2.46151        -0.000514      0.000558     -0.001043
     -1.78382      1.14776      7.33010        -0.001573      0.000896      0.000714
     -0.92308      1.82213      4.89417        -0.002807      0.000154     -0.000052
     -0.77850      3.50653      6.93956         0.001254      0.000065     -0.000320
     -0.78786     -1.31545      7.79560        -0.001674      0.000472     -0.001436
     -0.57258     -1.02624     11.86810        -0.001808     -0.000484      0.001302
     -0.18652     -4.42312      4.73397         0.018680      0.005145     -0.007184
      0.64537     -3.50185      7.71311        -0.001769      0.000015     -0.000305
      0.79493      5.60833      6.63913        -0.002364      0.002449     -0.000845
      0.76429      1.13111      2.91642        -0.001418     -0.001146      0.001919
      0.87565     -1.82174      9.80903        -0.003703     -0.000052     -0.000034
      0.84871      1.40745      6.88392        -0.001883     -0.001604     -0.001125
      1.43314     -4.96235      9.80255        -0.003174     -0.000637     -0.000316
      1.89048     -1.21446      7.45870        -0.001246     -0.000478      0.001012
      1.79383     -0.39970      4.86352         0.002475     -0.001193      0.000393
     -2.12453      1.10089     12.19273         0.000055      0.001068     -0.000346
      2.04074     -1.32497     12.15012        -0.000970     -0.000859     -0.000991
     -1.79498      5.87318      7.25242        -0.002449     -0.001727      0.000228
      3.35295      1.15481      3.35497        -0.000848     -0.001340     -0.002745
      3.65239      0.89087      6.62830        -0.001066     -0.000474      0.002106
      4.47844      3.40528      6.93826        -0.001668     -0.000248      0.000099
     -4.66104     -1.82331      8.16488        -0.002243     -0.000324     -0.000074
     -1.92675     -0.22835      8.19196        -0.002163      0.000652      0.000122
     -1.91231     -0.27728     11.34464        -0.001482      0.001041      0.000049
     -0.70942      5.03862      6.39173        -0.002714      0.000124     -0.000845
     -0.60068      1.92973      6.48718        -0.002770     -0.000147     -0.000494
     -0.56378      1.96625      3.31405        -0.002091     -0.000052      0.000416
      0.68304     -1.93052      8.20305        -0.004067     -0.000223     -0.000411
      0.71453     -1.92587     11.41115        -0.003438     -0.000471      0.000221
      0.82234     -5.01034      8.30509        -0.002807     -0.000164     -0.001658
      2.02019      0.23151      3.39285        -0.001362     -0.002062     -0.000279
      4.87892      1.87730      6.46728        -0.002784     -0.000307      0.000272
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90167628 eV

  ML energy  without entropy=     -320.90167628  ML energy(sigma->0) =     -320.90167628

      MLFF:  cpu time      0.0102: real time      0.0155
     LOOP+:  cpu time      0.0102: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.75458242 E(eV): -.32090168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2070  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34245   -14.14404   -13.93882     0.72288    -0.55401    -0.81598
  in kB     -28.56054   -28.16544   -27.75677     1.43949    -1.10321    -1.62489
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.560     -28.165     -27.757       1.440      -1.103      -1.625
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07596      0.22826      6.51297        -0.001267     -0.001341      0.001169
      0.82144     -3.88857      4.83648         0.014934      0.001236     -0.001189
      2.01042     -3.18268      4.88947         0.014909      0.000680      0.005151
      1.79295     -2.03031      4.87808         0.003086      0.000175      0.000529
     -1.38488      3.44227      8.87278         0.005079      0.000138      0.002218
      2.52512     -3.43193      5.83058         0.002250      0.000670      0.002221
     -1.12088      5.14770      4.83094        -0.002424     -0.000531     -0.000291
     -4.24513     -3.35724      7.81833        -0.000041     -0.000087      0.000502
     -3.39872     -0.83994      7.89414        -0.001559      0.000606      0.001276
     -1.79703      0.17908      9.77769         0.001264     -0.000185      0.000009
     -1.80371      1.37869      2.46148        -0.000507      0.000552     -0.001044
     -1.78387      1.14779      7.33012        -0.001563      0.000892      0.000718
     -0.92316      1.82214      4.89417        -0.002806      0.000147     -0.000051
     -0.77846      3.50653      6.93955         0.001241      0.000066     -0.000324
     -0.78791     -1.31544      7.79556        -0.001666      0.000467     -0.001436
     -0.57264     -1.02625     11.86813        -0.001800     -0.000486      0.001302
     -0.18597     -4.42298      4.73377         0.018595      0.005137     -0.007174
      0.64531     -3.50185      7.71310        -0.001754      0.000016     -0.000308
      0.79486      5.60840      6.63911        -0.002353      0.002433     -0.000838
      0.76425      1.13107      2.91647        -0.001412     -0.001141      0.001920
      0.87555     -1.82174      9.80903        -0.003695     -0.000057     -0.000033
      0.84865      1.40740      6.88389        -0.001873     -0.001590     -0.001130
      1.43304     -4.96237      9.80254        -0.003161     -0.000631     -0.000316
      1.89044     -1.21448      7.45873        -0.001239     -0.000469      0.001015
      1.79390     -0.39974      4.86353         0.002470     -0.001190      0.000394
     -2.12452      1.10092     12.19272         0.000054      0.001059     -0.000345
      2.04071     -1.32500     12.15009        -0.000963     -0.000856     -0.000991
     -1.79506      5.87313      7.25243        -0.002437     -0.001717      0.000230
      3.35292      1.15477      3.35489        -0.000844     -0.001330     -0.002733
      3.65236      0.89085      6.62836        -0.001059     -0.000473      0.002097
      4.47839      3.40527      6.93826        -0.001657     -0.000249      0.000104
     -4.66107     -1.82331      8.16488        -0.002234     -0.000321     -0.000073
     -1.92678     -0.22833      8.19196        -0.002151      0.000643      0.000123
     -1.91233     -0.27726     11.34464        -0.001474      0.001027      0.000054
     -0.70947      5.03862      6.39171        -0.002705      0.000126     -0.000842
     -0.60072      1.92973      6.48717        -0.002764     -0.000145     -0.000494
     -0.56381      1.96625      3.31406        -0.002087     -0.000055      0.000420
      0.68298     -1.93052      8.20304        -0.004049     -0.000223     -0.000410
      0.71447     -1.92588     11.41115        -0.003424     -0.000473      0.000223
      0.82230     -5.01034      8.30506        -0.002792     -0.000161     -0.001654
      2.02017      0.23147      3.39284        -0.001353     -0.002051     -0.000272
      4.87887      1.87729      6.46728        -0.002767     -0.000307      0.000269
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90172074 eV

  ML energy  without entropy=     -320.90172074  ML energy(sigma->0) =     -320.90172074

      MLFF:  cpu time      0.0104: real time      0.0145
     LOOP+:  cpu time      0.0104: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.75615556 E(eV): -.32090172E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2071  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34260   -14.14382   -13.93945     0.72289    -0.55354    -0.81627
  in kB     -28.56084   -28.16500   -27.75802     1.43951    -1.10227    -1.62545
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.560     -28.165     -27.758       1.440      -1.102      -1.625
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07594      0.22824      6.51299        -0.001260     -0.001330      0.001167
      0.82203     -3.88852      4.83644         0.014866      0.001237     -0.001195
      2.01100     -3.18266      4.88967         0.014841      0.000680      0.005126
      1.79343     -2.03029      4.87816         0.003073      0.000176      0.000526
     -1.38409      3.44230      8.87313         0.005058      0.000138      0.002209
      2.52548     -3.43182      5.83093         0.002237      0.000668      0.002212
     -1.12095      5.14768      4.83093        -0.002415     -0.000519     -0.000289
     -4.24514     -3.35725      7.81834        -0.000043     -0.000088      0.000508
     -3.39876     -0.83992      7.89418        -0.001550      0.000602      0.001268
     -1.79700      0.17908      9.77769         0.001261     -0.000195      0.000011
     -1.80373      1.37871      2.46145        -0.000501      0.000546     -0.001045
     -1.78392      1.14781      7.33014        -0.001553      0.000887      0.000722
     -0.92324      1.82214      4.89417        -0.002806      0.000141     -0.000050
     -0.77842      3.50653      6.93954         0.001227      0.000066     -0.000327
     -0.78796     -1.31542      7.79552        -0.001658      0.000462     -0.001435
     -0.57269     -1.02627     11.86817        -0.001792     -0.000487      0.001303
     -0.18543     -4.42283      4.73356         0.018510      0.005129     -0.007165
      0.64526     -3.50185      7.71309        -0.001740      0.000017     -0.000311
      0.79479      5.60847      6.63908        -0.002343      0.002417     -0.000831
      0.76421      1.13104      2.91653        -0.001406     -0.001136      0.001920
      0.87544     -1.82174      9.80902        -0.003688     -0.000062     -0.000032
      0.84860      1.40735      6.88386        -0.001863     -0.001577     -0.001134
      1.43295     -4.96239      9.80253        -0.003147     -0.000625     -0.000316
      1.89041     -1.21449      7.45875        -0.001233     -0.000460      0.001018
      1.79397     -0.39977      4.86354         0.002465     -0.001187      0.000395
     -2.12452      1.10095     12.19271         0.000054      0.001051     -0.000344
      2.04068     -1.32502     12.15006        -0.000957     -0.000853     -0.000990
     -1.79513      5.87307      7.25243        -0.002425     -0.001708      0.000230
      3.35290      1.15473      3.35481        -0.000841     -0.001320     -0.002721
      3.65232      0.89084      6.62842        -0.001052     -0.000471      0.002088
      4.47834      3.40527      6.93826        -0.001646     -0.000250      0.000108
     -4.66111     -1.82332      8.16488        -0.002224     -0.000317     -0.000071
     -1.92682     -0.22832      8.19196        -0.002138      0.000634      0.000124
     -1.91236     -0.27724     11.34464        -0.001467      0.001013      0.000059
     -0.70951      5.03862      6.39170        -0.002696      0.000127     -0.000838
     -0.60077      1.92972      6.48717        -0.002757     -0.000143     -0.000494
     -0.56385      1.96625      3.31407        -0.002082     -0.000058      0.000424
      0.68291     -1.93053      8.20304        -0.004031     -0.000223     -0.000408
      0.71441     -1.92589     11.41116        -0.003409     -0.000476      0.000226
      0.82225     -5.01035      8.30503        -0.002777     -0.000159     -0.001651
      2.02014      0.23144      3.39283        -0.001343     -0.002040     -0.000265
      4.87882      1.87729      6.46729        -0.002751     -0.000307      0.000266
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90176501 eV

  ML energy  without entropy=     -320.90176501  ML energy(sigma->0) =     -320.90176501

      MLFF:  cpu time      0.0102: real time      0.0188
     LOOP+:  cpu time      0.0102: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.75772838 E(eV): -.32090177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2072  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34275   -14.14360   -13.94008     0.72291    -0.55306    -0.81655
  in kB     -28.56114   -28.16455   -27.75928     1.43954    -1.10133    -1.62601
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.561     -28.165     -27.759       1.440      -1.101      -1.626
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07592      0.22821      6.51301        -0.001252     -0.001320      0.001165
      0.82261     -3.88847      4.83640         0.014798      0.001239     -0.001201
      2.01159     -3.18263      4.88987         0.014774      0.000680      0.005102
      1.79391     -2.03026      4.87825         0.003059      0.000177      0.000522
     -1.38330      3.44232      8.87347         0.005037      0.000138      0.002201
      2.52584     -3.43172      5.83128         0.002225      0.000665      0.002202
     -1.12102      5.14766      4.83092        -0.002405     -0.000507     -0.000288
     -4.24514     -3.35725      7.81835        -0.000044     -0.000088      0.000514
     -3.39881     -0.83990      7.89421        -0.001542      0.000598      0.001260
     -1.79696      0.17908      9.77769         0.001259     -0.000204      0.000013
     -1.80375      1.37873      2.46143        -0.000494      0.000541     -0.001046
     -1.78396      1.14784      7.33016        -0.001542      0.000883      0.000726
     -0.92332      1.82215      4.89416        -0.002806      0.000134     -0.000049
     -0.77838      3.50653      6.93953         0.001214      0.000066     -0.000331
     -0.78801     -1.31541      7.79548        -0.001650      0.000458     -0.001434
     -0.57274     -1.02628     11.86820        -0.001783     -0.000489      0.001304
     -0.18488     -4.42268      4.73336         0.018425      0.005120     -0.007155
      0.64521     -3.50185      7.71309        -0.001726      0.000017     -0.000315
      0.79473      5.60855      6.63906        -0.002332      0.002402     -0.000824
      0.76416      1.13101      2.91658        -0.001399     -0.001130      0.001920
      0.87534     -1.82174      9.80902        -0.003680     -0.000067     -0.000031
      0.84854      1.40730      6.88383        -0.001854     -0.001564     -0.001139
      1.43286     -4.96241      9.80252        -0.003133     -0.000620     -0.000316
      1.89037     -1.21451      7.45878        -0.001227     -0.000452      0.001021
      1.79404     -0.39981      4.86356         0.002460     -0.001185      0.000396
     -2.12452      1.10099     12.19270         0.000053      0.001043     -0.000343
      2.04066     -1.32505     12.15003        -0.000950     -0.000850     -0.000990
     -1.79520      5.87302      7.25244        -0.002414     -0.001698      0.000231
      3.35287      1.15469      3.35473        -0.000837     -0.001310     -0.002709
      3.65229      0.89083      6.62848        -0.001045     -0.000469      0.002080
      4.47829      3.40526      6.93827        -0.001634     -0.000251      0.000113
     -4.66115     -1.82333      8.16488        -0.002214     -0.000314     -0.000070
     -1.92686     -0.22831      8.19196        -0.002126      0.000624      0.000125
     -1.91238     -0.27723     11.34464        -0.001459      0.001000      0.000064
     -0.70956      5.03862      6.39168        -0.002687      0.000129     -0.000834
     -0.60081      1.92972      6.48716        -0.002750     -0.000142     -0.000493
     -0.56388      1.96625      3.31407        -0.002077     -0.000061      0.000428
      0.68284     -1.93053      8.20303        -0.004013     -0.000223     -0.000407
      0.71436     -1.92590     11.41116        -0.003395     -0.000478      0.000228
      0.82220     -5.01035      8.30500        -0.002762     -0.000156     -0.001647
      2.02012      0.23141      3.39283        -0.001333     -0.002029     -0.000258
      4.87878      1.87728      6.46729        -0.002734     -0.000307      0.000263
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90180907 eV

  ML energy  without entropy=     -320.90180907  ML energy(sigma->0) =     -320.90180907

      MLFF:  cpu time      0.0135: real time      0.0189
     LOOP+:  cpu time      0.0135: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.75930090 E(eV): -.32090181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2073  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34290   -14.14338   -13.94071     0.72292    -0.55259    -0.81683
  in kB     -28.56143   -28.16411   -27.76053     1.43957    -1.10039    -1.62657
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.561     -28.164     -27.760       1.440      -1.100      -1.627
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07590      0.22819      6.51303        -0.001245     -0.001310      0.001163
      0.82319     -3.88843      4.83635         0.014730      0.001242     -0.001206
      2.01217     -3.18260      4.89007         0.014706      0.000681      0.005078
      1.79440     -2.03023      4.87833         0.003045      0.000177      0.000519
     -1.38250      3.44234      8.87382         0.005015      0.000137      0.002193
      2.52619     -3.43161      5.83163         0.002212      0.000663      0.002192
     -1.12109      5.14765      4.83092        -0.002395     -0.000496     -0.000287
     -4.24514     -3.35725      7.81837        -0.000046     -0.000089      0.000520
     -3.39885     -0.83989      7.89425        -0.001534      0.000594      0.001253
     -1.79693      0.17908      9.77769         0.001256     -0.000214      0.000015
     -1.80376      1.37874      2.46140        -0.000487      0.000535     -0.001047
     -1.78401      1.14787      7.33018        -0.001532      0.000879      0.000730
     -0.92340      1.82215      4.89416        -0.002806      0.000127     -0.000048
     -0.77834      3.50654      6.93952         0.001201      0.000066     -0.000334
     -0.78806     -1.31540      7.79543        -0.001642      0.000453     -0.001433
     -0.57280     -1.02629     11.86824        -0.001775     -0.000490      0.001304
     -0.18433     -4.42253      4.73315         0.018340      0.005112     -0.007145
      0.64515     -3.50185      7.71308        -0.001712      0.000018     -0.000318
      0.79466      5.60862      6.63903        -0.002321      0.002386     -0.000817
      0.76412      1.13097      2.91664        -0.001393     -0.001125      0.001920
      0.87523     -1.82174      9.80902        -0.003673     -0.000072     -0.000030
      0.84849      1.40725      6.88380        -0.001844     -0.001551     -0.001143
      1.43277     -4.96243      9.80251        -0.003120     -0.000614     -0.000316
      1.89033     -1.21452      7.45881        -0.001221     -0.000443      0.001024
      1.79411     -0.39984      4.86357         0.002455     -0.001182      0.000398
     -2.12452      1.10102     12.19269         0.000052      0.001034     -0.000341
      2.04063     -1.32507     12.15001        -0.000944     -0.000847     -0.000990
     -1.79527      5.87297      7.25244        -0.002402     -0.001688      0.000232
      3.35285      1.15465      3.35465        -0.000834     -0.001299     -0.002697
      3.65226      0.89081      6.62854        -0.001038     -0.000467      0.002071
      4.47824      3.40525      6.93827        -0.001623     -0.000252      0.000117
     -4.66119     -1.82333      8.16488        -0.002205     -0.000311     -0.000068
     -1.92689     -0.22830      8.19197        -0.002113      0.000615      0.000125
     -1.91241     -0.27721     11.34464        -0.001452      0.000986      0.000068
     -0.70960      5.03862      6.39167        -0.002678      0.000130     -0.000831
     -0.60086      1.92972      6.48715        -0.002743     -0.000140     -0.000493
     -0.56391      1.96625      3.31408        -0.002072     -0.000064      0.000432
      0.68277     -1.93053      8.20302        -0.003994     -0.000222     -0.000406
      0.71430     -1.92590     11.41116        -0.003380     -0.000481      0.000230
      0.82216     -5.01035      8.30498        -0.002748     -0.000153     -0.001644
      2.02010      0.23137      3.39282        -0.001323     -0.002018     -0.000251
      4.87873      1.87728      6.46730        -0.002718     -0.000307      0.000261
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90185294 eV

  ML energy  without entropy=     -320.90185294  ML energy(sigma->0) =     -320.90185294

      MLFF:  cpu time      0.0158: real time      0.0209
     LOOP+:  cpu time      0.0158: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.76087309 E(eV): -.32090185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2074  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34305   -14.14315   -13.94134     0.72294    -0.55212    -0.81710
  in kB     -28.56172   -28.16367   -27.76179     1.43961    -1.09945    -1.62712
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.561     -28.164     -27.762       1.440      -1.099      -1.627
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07588      0.22817      6.51305        -0.001237     -0.001300      0.001160
      0.82378     -3.88838      4.83631         0.014663      0.001244     -0.001212
      2.01275     -3.18258      4.89028         0.014639      0.000681      0.005053
      1.79488     -2.03021      4.87841         0.003032      0.000178      0.000516
     -1.38171      3.44236      8.87416         0.004994      0.000137      0.002184
      2.52654     -3.43151      5.83197         0.002199      0.000661      0.002183
     -1.12116      5.14763      4.83091        -0.002386     -0.000484     -0.000286
     -4.24514     -3.35725      7.81838        -0.000047     -0.000089      0.000525
     -3.39890     -0.83987      7.89429        -0.001526      0.000590      0.001245
     -1.79689      0.17907      9.77769         0.001253     -0.000223      0.000017
     -1.80378      1.37876      2.46137        -0.000480      0.000530     -0.001048
     -1.78406      1.14789      7.33020        -0.001522      0.000875      0.000734
     -0.92348      1.82216      4.89416        -0.002805      0.000121     -0.000047
     -0.77831      3.50654      6.93951         0.001188      0.000066     -0.000338
     -0.78811     -1.31538      7.79539        -0.001634      0.000448     -0.001432
     -0.57285     -1.02631     11.86828        -0.001767     -0.000492      0.001304
     -0.18379     -4.42239      4.73295         0.018254      0.005103     -0.007135
      0.64510     -3.50185      7.71307        -0.001698      0.000019     -0.000321
      0.79459      5.60869      6.63901        -0.002311      0.002371     -0.000810
      0.76408      1.13094      2.91669        -0.001386     -0.001119      0.001921
      0.87512     -1.82174      9.80902        -0.003665     -0.000077     -0.000029
      0.84843      1.40721      6.88377        -0.001834     -0.001537     -0.001147
      1.43267     -4.96245      9.80251        -0.003106     -0.000608     -0.000316
      1.89030     -1.21454      7.45884        -0.001215     -0.000435      0.001027
      1.79418     -0.39988      4.86358         0.002450     -0.001179      0.000399
     -2.12452      1.10105     12.19268         0.000051      0.001026     -0.000340
      2.04060     -1.32510     12.14998        -0.000937     -0.000844     -0.000989
     -1.79534      5.87292      7.25245        -0.002390     -0.001678      0.000233
      3.35282      1.15461      3.35457        -0.000831     -0.001289     -0.002685
      3.65223      0.89080      6.62861        -0.001031     -0.000466      0.002062
      4.47819      3.40525      6.93827        -0.001612     -0.000254      0.000122
     -4.66122     -1.82334      8.16488        -0.002195     -0.000307     -0.000067
     -1.92693     -0.22829      8.19197        -0.002101      0.000606      0.000126
     -1.91243     -0.27719     11.34464        -0.001445      0.000972      0.000073
     -0.70965      5.03863      6.39165        -0.002669      0.000132     -0.000827
     -0.60090      1.92972      6.48714        -0.002737     -0.000139     -0.000493
     -0.56395      1.96625      3.31409        -0.002067     -0.000067      0.000436
      0.68270     -1.93054      8.20302        -0.003976     -0.000222     -0.000405
      0.71424     -1.92591     11.41117        -0.003366     -0.000483      0.000232
      0.82211     -5.01036      8.30495        -0.002733     -0.000151     -0.001640
      2.02007      0.23134      3.39282        -0.001313     -0.002007     -0.000244
      4.87868      1.87727      6.46730        -0.002702     -0.000307      0.000258
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90189662 eV

  ML energy  without entropy=     -320.90189662  ML energy(sigma->0) =     -320.90189662

      MLFF:  cpu time      0.0168: real time      0.0169
     LOOP+:  cpu time      0.0168: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.76244498 E(eV): -.32090190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2075  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34319   -14.14293   -13.94198     0.72295    -0.55165    -0.81738
  in kB     -28.56201   -28.16323   -27.76306     1.43964    -1.09851    -1.62768
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.562     -28.163     -27.763       1.440      -1.099      -1.628
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07585      0.22814      6.51307        -0.001230     -0.001289      0.001158
      0.82436     -3.88833      4.83627         0.014595      0.001246     -0.001218
      2.01333     -3.18255      4.89048         0.014572      0.000682      0.005029
      1.79536     -2.03018      4.87850         0.003019      0.000178      0.000513
     -1.38092      3.44238      8.87451         0.004973      0.000137      0.002176
      2.52690     -3.43141      5.83232         0.002187      0.000658      0.002173
     -1.12123      5.14761      4.83090        -0.002376     -0.000473     -0.000284
     -4.24514     -3.35726      7.81839        -0.000049     -0.000090      0.000531
     -3.39895     -0.83985      7.89433        -0.001518      0.000585      0.001237
     -1.79685      0.17907      9.77769         0.001251     -0.000233      0.000019
     -1.80379      1.37878      2.46134        -0.000474      0.000524     -0.001049
     -1.78410      1.14792      7.33022        -0.001511      0.000871      0.000737
     -0.92356      1.82216      4.89416        -0.002805      0.000114     -0.000046
     -0.77827      3.50654      6.93951         0.001175      0.000066     -0.000341
     -0.78816     -1.31537      7.79535        -0.001627      0.000444     -0.001431
     -0.57290     -1.02632     11.86832        -0.001759     -0.000493      0.001305
     -0.18324     -4.42224      4.73274         0.018170      0.005095     -0.007125
      0.64505     -3.50185      7.71306        -0.001684      0.000019     -0.000324
      0.79452      5.60876      6.63898        -0.002300      0.002356     -0.000802
      0.76404      1.13091      2.91674        -0.001380     -0.001114      0.001921
      0.87502     -1.82174      9.80902        -0.003658     -0.000082     -0.000028
      0.84838      1.40716      6.88374        -0.001825     -0.001524     -0.001152
      1.43258     -4.96247      9.80250        -0.003092     -0.000603     -0.000317
      1.89026     -1.21455      7.45887        -0.001209     -0.000426      0.001030
      1.79425     -0.39991      4.86359         0.002445     -0.001176      0.000400
     -2.12452      1.10108     12.19267         0.000050      0.001018     -0.000339
      2.04057     -1.32512     12.14995        -0.000931     -0.000841     -0.000989
     -1.79541      5.87287      7.25246        -0.002379     -0.001668      0.000235
      3.35280      1.15457      3.35449        -0.000827     -0.001279     -0.002673
      3.65220      0.89078      6.62867        -0.001024     -0.000464      0.002054
      4.47814      3.40524      6.93827        -0.001601     -0.000255      0.000126
     -4.66126     -1.82334      8.16487        -0.002186     -0.000304     -0.000066
     -1.92696     -0.22828      8.19197        -0.002088      0.000597      0.000127
     -1.91246     -0.27717     11.34464        -0.001437      0.000958      0.000077
     -0.70969      5.03863      6.39164        -0.002660      0.000133     -0.000824
     -0.60095      1.92971      6.48713        -0.002730     -0.000137     -0.000493
     -0.56398      1.96625      3.31409        -0.002062     -0.000070      0.000440
      0.68264     -1.93054      8.20301        -0.003958     -0.000222     -0.000404
      0.71418     -1.92592     11.41117        -0.003351     -0.000486      0.000235
      0.82206     -5.01036      8.30492        -0.002718     -0.000148     -0.001637
      2.02005      0.23130      3.39281        -0.001303     -0.001996     -0.000237
      4.87864      1.87727      6.46731        -0.002686     -0.000307      0.000255
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90194009 eV

  ML energy  without entropy=     -320.90194009  ML energy(sigma->0) =     -320.90194009

      MLFF:  cpu time      0.0140: real time      0.0169
     LOOP+:  cpu time      0.0140: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.76401655 E(eV): -.32090194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2076  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34334   -14.14271   -13.94261     0.72297    -0.55118    -0.81766
  in kB     -28.56230   -28.16279   -27.76433     1.43967    -1.09758    -1.62823
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.562     -28.163     -27.764       1.440      -1.098      -1.628
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07583      0.22812      6.51309        -0.001222     -0.001279      0.001156
      0.82494     -3.88829      4.83622         0.014527      0.001247     -0.001223
      2.01392     -3.18253      4.89068         0.014505      0.000683      0.005005
      1.79584     -2.03015      4.87858         0.003005      0.000178      0.000510
     -1.38013      3.44240      8.87485         0.004952      0.000137      0.002167
      2.52725     -3.43130      5.83267         0.002174      0.000656      0.002164
     -1.12130      5.14759      4.83089        -0.002366     -0.000461     -0.000283
     -4.24514     -3.35726      7.81841        -0.000050     -0.000090      0.000537
     -3.39899     -0.83983      7.89436        -0.001509      0.000581      0.001230
     -1.79682      0.17906      9.77769         0.001248     -0.000242      0.000021
     -1.80381      1.37879      2.46131        -0.000467      0.000518     -0.001050
     -1.78415      1.14795      7.33024        -0.001501      0.000867      0.000741
     -0.92364      1.82217      4.89416        -0.002804      0.000107     -0.000045
     -0.77823      3.50654      6.93950         0.001162      0.000066     -0.000344
     -0.78821     -1.31535      7.79531        -0.001619      0.000439     -0.001430
     -0.57295     -1.02634     11.86835        -0.001750     -0.000495      0.001305
     -0.18270     -4.42209      4.73253         0.018085      0.005087     -0.007114
      0.64500     -3.50185      7.71305        -0.001670      0.000020     -0.000327
      0.79445      5.60884      6.63896        -0.002290      0.002340     -0.000795
      0.76400      1.13087      2.91680        -0.001373     -0.001109      0.001921
      0.87491     -1.82174      9.80902        -0.003650     -0.000087     -0.000027
      0.84832      1.40711      6.88370        -0.001815     -0.001511     -0.001156
      1.43249     -4.96249      9.80249        -0.003079     -0.000597     -0.000317
      1.89022     -1.21457      7.45890        -0.001203     -0.000418      0.001032
      1.79432     -0.39994      4.86360         0.002439     -0.001173      0.000401
     -2.12451      1.10111     12.19266         0.000049      0.001010     -0.000338
      2.04054     -1.32515     12.14992        -0.000924     -0.000838     -0.000988
     -1.79548      5.87282      7.25246        -0.002367     -0.001659      0.000236
      3.35278      1.15453      3.35441        -0.000824     -0.001269     -0.002661
      3.65217      0.89077      6.62873        -0.001017     -0.000462      0.002045
      4.47810      3.40523      6.93827        -0.001590     -0.000256      0.000131
     -4.66130     -1.82335      8.16487        -0.002176     -0.000301     -0.000064
     -1.92700     -0.22826      8.19197        -0.002076      0.000587      0.000127
     -1.91248     -0.27715     11.34464        -0.001430      0.000945      0.000082
     -0.70974      5.03863      6.39163        -0.002651      0.000135     -0.000820
     -0.60099      1.92971      6.48713        -0.002723     -0.000136     -0.000492
     -0.56402      1.96625      3.31410        -0.002057     -0.000073      0.000444
      0.68257     -1.93054      8.20300        -0.003940     -0.000222     -0.000403
      0.71413     -1.92593     11.41117        -0.003337     -0.000488      0.000237
      0.82201     -5.01036      8.30490        -0.002704     -0.000145     -0.001633
      2.02003      0.23127      3.39281        -0.001294     -0.001985     -0.000230
      4.87859      1.87726      6.46731        -0.002669     -0.000307      0.000253
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90198337 eV

  ML energy  without entropy=     -320.90198337  ML energy(sigma->0) =     -320.90198337

      MLFF:  cpu time      0.0185: real time      0.0222
     LOOP+:  cpu time      0.0185: real time      0.0222

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.76558781 E(eV): -.32090198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2077  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34349   -14.14249   -13.94325     0.72299    -0.55071    -0.81793
  in kB     -28.56259   -28.16235   -27.76560     1.43971    -1.09664    -1.62878
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.562     -28.162     -27.766       1.440      -1.097      -1.629
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07581      0.22810      6.51311        -0.001215     -0.001269      0.001154
      0.82553     -3.88824      4.83618         0.014459      0.001249     -0.001229
      2.01450     -3.18250      4.89088         0.014438      0.000684      0.004980
      1.79632     -2.03013      4.87866         0.002992      0.000178      0.000507
     -1.37934      3.44242      8.87520         0.004931      0.000137      0.002159
      2.52761     -3.43120      5.83301         0.002162      0.000654      0.002154
     -1.12137      5.14758      4.83088        -0.002357     -0.000450     -0.000282
     -4.24514     -3.35726      7.81842        -0.000052     -0.000091      0.000542
     -3.39904     -0.83981      7.89440        -0.001501      0.000577      0.001222
     -1.79678      0.17906      9.77769         0.001245     -0.000251      0.000023
     -1.80382      1.37881      2.46128        -0.000460      0.000513     -0.001051
     -1.78419      1.14797      7.33026        -0.001491      0.000863      0.000744
     -0.92372      1.82217      4.89416        -0.002803      0.000101     -0.000044
     -0.77819      3.50654      6.93949         0.001149      0.000066     -0.000348
     -0.78825     -1.31534      7.79527        -0.001610      0.000434     -0.001429
     -0.57301     -1.02635     11.86839        -0.001742     -0.000496      0.001305
     -0.18215     -4.42194      4.73232         0.018000      0.005080     -0.007104
      0.64495     -3.50185      7.71305        -0.001656      0.000020     -0.000330
      0.79438      5.60891      6.63893        -0.002279      0.002325     -0.000788
      0.76396      1.13084      2.91685        -0.001367     -0.001103      0.001921
      0.87480     -1.82174      9.80902        -0.003642     -0.000092     -0.000026
      0.84827      1.40706      6.88367        -0.001806     -0.001498     -0.001160
      1.43240     -4.96251      9.80248        -0.003065     -0.000592     -0.000317
      1.89019     -1.21458      7.45892        -0.001197     -0.000409      0.001035
      1.79439     -0.39998      4.86361         0.002434     -0.001170      0.000402
     -2.12451      1.10114     12.19265         0.000048      0.001002     -0.000336
      2.04051     -1.32517     12.14989        -0.000918     -0.000835     -0.000988
     -1.79556      5.87277      7.25247        -0.002356     -0.001649      0.000237
      3.35275      1.15449      3.35433        -0.000821     -0.001259     -0.002649
      3.65214      0.89076      6.62879        -0.001010     -0.000460      0.002036
      4.47805      3.40523      6.93828        -0.001578     -0.000257      0.000135
     -4.66133     -1.82335      8.16487        -0.002166     -0.000298     -0.000063
     -1.92704     -0.22825      8.19197        -0.002063      0.000578      0.000128
     -1.91251     -0.27713     11.34464        -0.001422      0.000931      0.000086
     -0.70978      5.03863      6.39161        -0.002641      0.000136     -0.000817
     -0.60104      1.92971      6.48712        -0.002716     -0.000134     -0.000492
     -0.56405      1.96625      3.31411        -0.002052     -0.000076      0.000448
      0.68250     -1.93055      8.20299        -0.003922     -0.000222     -0.000402
      0.71407     -1.92593     11.41118        -0.003322     -0.000490      0.000239
      0.82197     -5.01036      8.30487        -0.002689     -0.000143     -0.001630
      2.02001      0.23123      3.39280        -0.001284     -0.001974     -0.000223
      4.87854      1.87726      6.46732        -0.002653     -0.000308      0.000250
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90202646 eV

  ML energy  without entropy=     -320.90202646  ML energy(sigma->0) =     -320.90202646

      MLFF:  cpu time      0.0168: real time      0.0170
     LOOP+:  cpu time      0.0168: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.76715875 E(eV): -.32090203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2078  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34363   -14.14227   -13.94390     0.72301    -0.55024    -0.81821
  in kB     -28.56288   -28.16191   -27.76688     1.43975    -1.09571    -1.62932
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.563     -28.162     -27.767       1.440      -1.096      -1.629
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07579      0.22807      6.51313        -0.001207     -0.001259      0.001152
      0.82611     -3.88819      4.83613         0.014391      0.001251     -0.001234
      2.01508     -3.18248      4.89108         0.014370      0.000684      0.004956
      1.79680     -2.03010      4.87875         0.002979      0.000178      0.000504
     -1.37854      3.44244      8.87554         0.004910      0.000137      0.002151
      2.52796     -3.43109      5.83336         0.002149      0.000652      0.002145
     -1.12144      5.14756      4.83087        -0.002347     -0.000439     -0.000280
     -4.24514     -3.35726      7.81843        -0.000054     -0.000092      0.000548
     -3.39908     -0.83980      7.89444        -0.001493      0.000573      0.001214
     -1.79674      0.17906      9.77769         0.001243     -0.000261      0.000024
     -1.80384      1.37883      2.46125        -0.000454      0.000507     -0.001051
     -1.78424      1.14800      7.33028        -0.001481      0.000859      0.000748
     -0.92380      1.82218      4.89416        -0.002803      0.000094     -0.000043
     -0.77816      3.50654      6.93948         0.001136      0.000066     -0.000351
     -0.78830     -1.31533      7.79523        -0.001602      0.000430     -0.001428
     -0.57306     -1.02636     11.86843        -0.001734     -0.000498      0.001306
     -0.18161     -4.42179      4.73212         0.017915      0.005072     -0.007092
      0.64489     -3.50185      7.71304        -0.001643      0.000021     -0.000333
      0.79431      5.60898      6.63891        -0.002269      0.002309     -0.000781
      0.76392      1.13080      2.91691        -0.001361     -0.001098      0.001921
      0.87470     -1.82174      9.80902        -0.003634     -0.000097     -0.000025
      0.84821      1.40702      6.88364        -0.001796     -0.001485     -0.001164
      1.43230     -4.96253      9.80247        -0.003052     -0.000586     -0.000317
      1.89015     -1.21460      7.45895        -0.001191     -0.000401      0.001038
      1.79447     -0.40001      4.86362         0.002428     -0.001166      0.000403
     -2.12451      1.10118     12.19264         0.000048      0.000993     -0.000335
      2.04048     -1.32520     12.14986        -0.000911     -0.000833     -0.000987
     -1.79563      5.87272      7.25248        -0.002344     -0.001639      0.000238
      3.35273      1.15445      3.35425        -0.000817     -0.001249     -0.002637
      3.65210      0.89074      6.62885        -0.001003     -0.000459      0.002028
      4.47800      3.40522      6.93828        -0.001567     -0.000258      0.000139
     -4.66137     -1.82336      8.16487        -0.002157     -0.000295     -0.000061
     -1.92707     -0.22824      8.19198        -0.002051      0.000569      0.000129
     -1.91253     -0.27712     11.34464        -0.001415      0.000918      0.000090
     -0.70983      5.03863      6.39160        -0.002632      0.000137     -0.000813
     -0.60108      1.92971      6.48711        -0.002709     -0.000133     -0.000493
     -0.56409      1.96625      3.31411        -0.002047     -0.000079      0.000451
      0.68243     -1.93055      8.20299        -0.003904     -0.000221     -0.000401
      0.71401     -1.92594     11.41118        -0.003308     -0.000492      0.000241
      0.82192     -5.01037      8.30484        -0.002674     -0.000141     -0.001626
      2.01998      0.23120      3.39280        -0.001275     -0.001963     -0.000216
      4.87850      1.87725      6.46732        -0.002637     -0.000308      0.000247
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90206935 eV

  ML energy  without entropy=     -320.90206935  ML energy(sigma->0) =     -320.90206935

      MLFF:  cpu time      0.0108: real time      0.0130
     LOOP+:  cpu time      0.0108: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.76872939 E(eV): -.32090207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2079  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34378   -14.14205   -13.94455     0.72303    -0.54977    -0.81848
  in kB     -28.56317   -28.16147   -27.76817     1.43979    -1.09478    -1.62986
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.563     -28.161     -27.768       1.440      -1.095      -1.630
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07576      0.22805      6.51315        -0.001200     -0.001249      0.001150
      0.82669     -3.88814      4.83609         0.014324      0.001253     -0.001239
      2.01566     -3.18245      4.89128         0.014303      0.000685      0.004932
      1.79729     -2.03007      4.87883         0.002966      0.000179      0.000501
     -1.37775      3.44246      8.87589         0.004889      0.000137      0.002143
      2.52831     -3.43099      5.83371         0.002137      0.000649      0.002135
     -1.12151      5.14755      4.83087        -0.002337     -0.000428     -0.000279
     -4.24514     -3.35727      7.81845        -0.000055     -0.000092      0.000554
     -3.39913     -0.83978      7.89448        -0.001485      0.000568      0.001206
     -1.79671      0.17905      9.77769         0.001240     -0.000270      0.000026
     -1.80385      1.37884      2.46122        -0.000447      0.000502     -0.001052
     -1.78429      1.14802      7.33030        -0.001471      0.000854      0.000751
     -0.92388      1.82218      4.89415        -0.002802      0.000087     -0.000042
     -0.77812      3.50655      6.93947         0.001123      0.000066     -0.000355
     -0.78835     -1.31531      7.79519        -0.001594      0.000425     -0.001427
     -0.57311     -1.02638     11.86847        -0.001726     -0.000499      0.001306
     -0.18107     -4.42164      4.73191         0.017830      0.005064     -0.007081
      0.64484     -3.50185      7.71303        -0.001629      0.000022     -0.000336
      0.79424      5.60905      6.63888        -0.002258      0.002294     -0.000774
      0.76388      1.13077      2.91697        -0.001354     -0.001092      0.001920
      0.87459     -1.82174      9.80901        -0.003626     -0.000102     -0.000023
      0.84816      1.40697      6.88361        -0.001787     -0.001473     -0.001168
      1.43221     -4.96254      9.80246        -0.003038     -0.000581     -0.000317
      1.89011     -1.21461      7.45898        -0.001185     -0.000393      0.001040
      1.79454     -0.40005      4.86363         0.002422     -0.001163      0.000404
     -2.12451      1.10121     12.19263         0.000047      0.000985     -0.000334
      2.04046     -1.32522     12.14984        -0.000905     -0.000830     -0.000987
     -1.79570      5.87267      7.25248        -0.002333     -0.001630      0.000239
      3.35270      1.15441      3.35417        -0.000814     -0.001240     -0.002625
      3.65207      0.89073      6.62891        -0.000996     -0.000457      0.002019
      4.47795      3.40521      6.93828        -0.001556     -0.000259      0.000143
     -4.66141     -1.82336      8.16487        -0.002147     -0.000291     -0.000060
     -1.92711     -0.22823      8.19198        -0.002039      0.000560      0.000129
     -1.91256     -0.27710     11.34464        -0.001408      0.000904      0.000094
     -0.70987      5.03864      6.39158        -0.002623      0.000139     -0.000809
     -0.60113      1.92970      6.48710        -0.002701     -0.000131     -0.000493
     -0.56412      1.96624      3.31412        -0.002042     -0.000082      0.000455
      0.68237     -1.93056      8.20298        -0.003885     -0.000221     -0.000400
      0.71396     -1.92595     11.41118        -0.003293     -0.000495      0.000243
      0.82187     -5.01037      8.30481        -0.002659     -0.000138     -0.001623
      2.01996      0.23116      3.39279        -0.001265     -0.001952     -0.000209
      4.87845      1.87725      6.46733        -0.002621     -0.000308      0.000244
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90211204 eV

  ML energy  without entropy=     -320.90211204  ML energy(sigma->0) =     -320.90211204

      MLFF:  cpu time      0.0108: real time      0.0124
     LOOP+:  cpu time      0.0108: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.77029971 E(eV): -.32090211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2080  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34392   -14.14183   -13.94520     0.72305    -0.54931    -0.81875
  in kB     -28.56346   -28.16103   -27.76947     1.43982    -1.09385    -1.63039
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.563     -28.161     -27.769       1.440      -1.094      -1.630
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07574      0.22803      6.51317        -0.001193     -0.001238      0.001148
      0.82727     -3.88810      4.83604         0.014257      0.001255     -0.001244
      2.01624     -3.18242      4.89148         0.014236      0.000685      0.004907
      1.79777     -2.03005      4.87891         0.002953      0.000179      0.000498
     -1.37696      3.44249      8.87624         0.004868      0.000137      0.002134
      2.52866     -3.43088      5.83405         0.002124      0.000647      0.002126
     -1.12159      5.14753      4.83086        -0.002327     -0.000416     -0.000278
     -4.24514     -3.35727      7.81846        -0.000057     -0.000093      0.000559
     -3.39918     -0.83976      7.89451        -0.001477      0.000564      0.001199
     -1.79667      0.17905      9.77769         0.001237     -0.000279      0.000027
     -1.80387      1.37886      2.46119        -0.000440      0.000496     -0.001053
     -1.78433      1.14805      7.33032        -0.001460      0.000850      0.000755
     -0.92396      1.82219      4.89415        -0.002801      0.000081     -0.000042
     -0.77808      3.50655      6.93946         0.001110      0.000066     -0.000358
     -0.78840     -1.31530      7.79515        -0.001586      0.000420     -0.001426
     -0.57316     -1.02639     11.86850        -0.001718     -0.000500      0.001306
     -0.18052     -4.42149      4.73170         0.017745      0.005056     -0.007068
      0.64479     -3.50185      7.71302        -0.001615      0.000022     -0.000339
      0.79417      5.60912      6.63886        -0.002248      0.002279     -0.000767
      0.76383      1.13074      2.91702        -0.001348     -0.001087      0.001920
      0.87448     -1.82175      9.80901        -0.003618     -0.000106     -0.000022
      0.84810      1.40692      6.88358        -0.001778     -0.001460     -0.001171
      1.43212     -4.96256      9.80245        -0.003024     -0.000575     -0.000317
      1.89008     -1.21463      7.45901        -0.001178     -0.000384      0.001043
      1.79461     -0.40008      4.86365         0.002417     -0.001160      0.000404
     -2.12451      1.10124     12.19262         0.000046      0.000977     -0.000333
      2.04043     -1.32525     12.14981        -0.000899     -0.000827     -0.000986
     -1.79577      5.87262      7.25249        -0.002321     -0.001620      0.000240
      3.35268      1.15437      3.35409        -0.000811     -0.001230     -0.002614
      3.65204      0.89071      6.62897        -0.000989     -0.000455      0.002011
      4.47790      3.40520      6.93829        -0.001545     -0.000260      0.000147
     -4.66145     -1.82337      8.16487        -0.002138     -0.000288     -0.000059
     -1.92714     -0.22822      8.19198        -0.002026      0.000551      0.000130
     -1.91258     -0.27708     11.34464        -0.001400      0.000891      0.000098
     -0.70992      5.03864      6.39157        -0.002614      0.000140     -0.000806
     -0.60118      1.92970      6.48709        -0.002694     -0.000130     -0.000494
     -0.56416      1.96624      3.31413        -0.002036     -0.000085      0.000458
      0.68230     -1.93056      8.20297        -0.003867     -0.000221     -0.000399
      0.71390     -1.92596     11.41119        -0.003279     -0.000497      0.000245
      0.82183     -5.01037      8.30479        -0.002645     -0.000136     -0.001620
      2.01994      0.23113      3.39279        -0.001256     -0.001941     -0.000202
      4.87840      1.87724      6.46733        -0.002605     -0.000308      0.000242
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90215454 eV

  ML energy  without entropy=     -320.90215454  ML energy(sigma->0) =     -320.90215454

      MLFF:  cpu time      0.0100: real time      0.0184
     LOOP+:  cpu time      0.0100: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.77186972 E(eV): -.32090215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2081  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34406   -14.14161   -13.94585     0.72307    -0.54884    -0.81901
  in kB     -28.56375   -28.16059   -27.77077     1.43986    -1.09292    -1.63092
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.563     -28.161     -27.771       1.440      -1.093      -1.631
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07572      0.22800      6.51319        -0.001185     -0.001228      0.001146
      0.82786     -3.88805      4.83599         0.014189      0.001256     -0.001249
      2.01682     -3.18240      4.89168         0.014170      0.000686      0.004883
      1.79825     -2.03002      4.87899         0.002940      0.000180      0.000495
     -1.37617      3.44251      8.87658         0.004847      0.000137      0.002126
      2.52901     -3.43078      5.83440         0.002112      0.000645      0.002117
     -1.12166      5.14751      4.83085        -0.002318     -0.000405     -0.000277
     -4.24515     -3.35727      7.81848        -0.000059     -0.000093      0.000565
     -3.39922     -0.83974      7.89455        -0.001468      0.000560      0.001191
     -1.79663      0.17904      9.77769         0.001234     -0.000288      0.000029
     -1.80388      1.37888      2.46116        -0.000434      0.000490     -0.001054
     -1.78438      1.14808      7.33034        -0.001450      0.000846      0.000758
     -0.92404      1.82219      4.89415        -0.002800      0.000074     -0.000041
     -0.77805      3.50655      6.93945         0.001097      0.000066     -0.000361
     -0.78845     -1.31528      7.79510        -0.001578      0.000416     -0.001424
     -0.57322     -1.02641     11.86854        -0.001709     -0.000502      0.001306
     -0.17998     -4.42134      4.73149         0.017659      0.005048     -0.007056
      0.64474     -3.50185      7.71301        -0.001601      0.000023     -0.000342
      0.79411      5.60919      6.63883        -0.002238      0.002264     -0.000760
      0.76379      1.13070      2.91708        -0.001341     -0.001082      0.001920
      0.87437     -1.82175      9.80901        -0.003610     -0.000111     -0.000021
      0.84805      1.40688      6.88354        -0.001768     -0.001447     -0.001175
      1.43203     -4.96258      9.80244        -0.003011     -0.000570     -0.000317
      1.89004     -1.21464      7.45904        -0.001172     -0.000376      0.001045
      1.79468     -0.40012      4.86366         0.002411     -0.001156      0.000405
     -2.12451      1.10127     12.19261         0.000045      0.000969     -0.000332
      2.04040     -1.32527     12.14978        -0.000892     -0.000824     -0.000986
     -1.79584      5.87257      7.25250        -0.002310     -0.001611      0.000241
      3.35265      1.15433      3.35401        -0.000807     -0.001220     -0.002602
      3.65201      0.89070      6.62904        -0.000982     -0.000453      0.002002
      4.47785      3.40520      6.93829        -0.001534     -0.000261      0.000152
     -4.66148     -1.82338      8.16487        -0.002128     -0.000285     -0.000057
     -1.92718     -0.22821      8.19198        -0.002014      0.000542      0.000130
     -1.91261     -0.27707     11.34464        -0.001393      0.000878      0.000102
     -0.70996      5.03864      6.39156        -0.002605      0.000141     -0.000802
     -0.60122      1.92970      6.48709        -0.002686     -0.000128     -0.000495
     -0.56419      1.96624      3.31413        -0.002031     -0.000089      0.000462
      0.68223     -1.93056      8.20297        -0.003849     -0.000221     -0.000398
      0.71384     -1.92596     11.41119        -0.003264     -0.000499      0.000247
      0.82178     -5.01037      8.30476        -0.002630     -0.000133     -0.001616
      2.01992      0.23110      3.39278        -0.001246     -0.001930     -0.000195
      4.87836      1.87724      6.46734        -0.002588     -0.000308      0.000239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90219684 eV

  ML energy  without entropy=     -320.90219684  ML energy(sigma->0) =     -320.90219684

      MLFF:  cpu time      0.0100: real time      0.0142
     LOOP+:  cpu time      0.0100: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.77343942 E(eV): -.32090220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2082  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34421   -14.14139   -13.94651     0.72309    -0.54837    -0.81928
  in kB     -28.56403   -28.16015   -27.77208     1.43991    -1.09199    -1.63145
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.564     -28.160     -27.772       1.440      -1.092      -1.631
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07570      0.22798      6.51321        -0.001178     -0.001218      0.001144
      0.82844     -3.88800      4.83595         0.014122      0.001258     -0.001254
      2.01740     -3.18237      4.89188         0.014103      0.000686      0.004859
      1.79873     -2.02999      4.87907         0.002927      0.000180      0.000492
     -1.37537      3.44253      8.87693         0.004826      0.000137      0.002117
      2.52936     -3.43067      5.83475         0.002099      0.000643      0.002107
     -1.12173      5.14750      4.83084        -0.002308     -0.000394     -0.000275
     -4.24515     -3.35727      7.81849        -0.000060     -0.000094      0.000570
     -3.39927     -0.83973      7.89459        -0.001460      0.000556      0.001183
     -1.79660      0.17903      9.77769         0.001231     -0.000297      0.000031
     -1.80390      1.37889      2.46113        -0.000428      0.000485     -0.001054
     -1.78442      1.14810      7.33036        -0.001440      0.000842      0.000761
     -0.92413      1.82220      4.89415        -0.002799      0.000068     -0.000040
     -0.77801      3.50655      6.93944         0.001084      0.000066     -0.000365
     -0.78850     -1.31527      7.79506        -0.001570      0.000411     -0.001423
     -0.57327     -1.02642     11.86858        -0.001701     -0.000503      0.001306
     -0.17943     -4.42119      4.73128         0.017574      0.005041     -0.007043
      0.64469     -3.50184      7.71300        -0.001588      0.000023     -0.000345
      0.79404      5.60926      6.63881        -0.002227      0.002248     -0.000753
      0.76375      1.13067      2.91713        -0.001335     -0.001076      0.001920
      0.87427     -1.82175      9.80901        -0.003601     -0.000116     -0.000020
      0.84799      1.40683      6.88351        -0.001759     -0.001434     -0.001179
      1.43193     -4.96260      9.80243        -0.002997     -0.000565     -0.000317
      1.89001     -1.21465      7.45907        -0.001166     -0.000368      0.001048
      1.79475     -0.40015      4.86367         0.002405     -0.001153      0.000406
     -2.12450      1.10130     12.19260         0.000044      0.000961     -0.000331
      2.04037     -1.32530     12.14975        -0.000886     -0.000821     -0.000985
     -1.79591      5.87252      7.25250        -0.002298     -0.001601      0.000242
      3.35263      1.15429      3.35393        -0.000804     -0.001210     -0.002590
      3.65198      0.89069      6.62910        -0.000975     -0.000452      0.001993
      4.47780      3.40519      6.93829        -0.001523     -0.000262      0.000156
     -4.66152     -1.82338      8.16487        -0.002119     -0.000282     -0.000056
     -1.92722     -0.22820      8.19198        -0.002002      0.000533      0.000130
     -1.91263     -0.27705     11.34464        -0.001386      0.000864      0.000106
     -0.71001      5.03864      6.39154        -0.002596      0.000143     -0.000798
     -0.60127      1.92970      6.48708        -0.002678     -0.000127     -0.000496
     -0.56423      1.96624      3.31414        -0.002026     -0.000092      0.000465
      0.68217     -1.93057      8.20296        -0.003831     -0.000220     -0.000396
      0.71378     -1.92597     11.41119        -0.003250     -0.000501      0.000249
      0.82174     -5.01038      8.30473        -0.002615     -0.000131     -0.001613
      2.01989      0.23106      3.39278        -0.001237     -0.001919     -0.000189
      4.87831      1.87723      6.46734        -0.002572     -0.000308      0.000236
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90223895 eV

  ML energy  without entropy=     -320.90223895  ML energy(sigma->0) =     -320.90223895

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.77500881 E(eV): -.32090224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2083  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34435   -14.14117   -13.94717     0.72311    -0.54791    -0.81954
  in kB     -28.56432   -28.15971   -27.77339     1.43995    -1.09106    -1.63197
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.564     -28.160     -27.773       1.440      -1.091      -1.632
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07568      0.22796      6.51323        -0.001171     -0.001208      0.001141
      0.82902     -3.88795      4.83590         0.014054      0.001260     -0.001259
      2.01798     -3.18234      4.89209         0.014036      0.000686      0.004835
      1.79921     -2.02996      4.87916         0.002914      0.000181      0.000490
     -1.37458      3.44255      8.87727         0.004805      0.000137      0.002109
      2.52971     -3.43057      5.83509         0.002087      0.000641      0.002098
     -1.12180      5.14748      4.83083        -0.002298     -0.000383     -0.000274
     -4.24515     -3.35728      7.81851        -0.000062     -0.000094      0.000576
     -3.39931     -0.83971      7.89463        -0.001452      0.000551      0.001175
     -1.79656      0.17903      9.77769         0.001228     -0.000306      0.000032
     -1.80391      1.37891      2.46110        -0.000421      0.000479     -0.001055
     -1.78447      1.14813      7.33038        -0.001430      0.000838      0.000764
     -0.92421      1.82220      4.89415        -0.002798      0.000061     -0.000039
     -0.77798      3.50655      6.93943         0.001072      0.000066     -0.000368
     -0.78855     -1.31526      7.79502        -0.001562      0.000407     -0.001422
     -0.57332     -1.02643     11.86862        -0.001693     -0.000505      0.001306
     -0.17889     -4.42104      4.73107         0.017489      0.005034     -0.007030
      0.64464     -3.50184      7.71299        -0.001574      0.000024     -0.000348
      0.79397      5.60934      6.63878        -0.002217      0.002233     -0.000746
      0.76371      1.13064      2.91719        -0.001329     -0.001071      0.001919
      0.87416     -1.82175      9.80901        -0.003593     -0.000120     -0.000019
      0.84794      1.40678      6.88348        -0.001749     -0.001422     -0.001182
      1.43184     -4.96262      9.80242        -0.002984     -0.000559     -0.000317
      1.88997     -1.21467      7.45910        -0.001160     -0.000360      0.001050
      1.79483     -0.40019      4.86368         0.002399     -0.001149      0.000407
     -2.12450      1.10133     12.19259         0.000044      0.000953     -0.000330
      2.04034     -1.32532     12.14972        -0.000880     -0.000818     -0.000984
     -1.79598      5.87247      7.25251        -0.002287     -0.001592      0.000243
      3.35260      1.15425      3.35385        -0.000800     -0.001200     -0.002578
      3.65195      0.89067      6.62916        -0.000968     -0.000450      0.001985
      4.47776      3.40518      6.93829        -0.001512     -0.000263      0.000160
     -4.66156     -1.82339      8.16486        -0.002109     -0.000279     -0.000055
     -1.92725     -0.22819      8.19199        -0.001990      0.000524      0.000131
     -1.91265     -0.27703     11.34465        -0.001379      0.000851      0.000110
     -0.71005      5.03864      6.39153        -0.002587      0.000144     -0.000795
     -0.60132      1.92969      6.48707        -0.002670     -0.000125     -0.000497
     -0.56426      1.96624      3.31415        -0.002021     -0.000095      0.000469
      0.68210     -1.93057      8.20295        -0.003812     -0.000220     -0.000395
      0.71373     -1.92598     11.41120        -0.003235     -0.000504      0.000251
      0.82169     -5.01038      8.30470        -0.002601     -0.000129     -0.001609
      2.01987      0.23103      3.39278        -0.001227     -0.001909     -0.000182
      4.87827      1.87723      6.46734        -0.002556     -0.000308      0.000233
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90228086 eV

  ML energy  without entropy=     -320.90228086  ML energy(sigma->0) =     -320.90228086

      MLFF:  cpu time      0.0101: real time      0.0169
     LOOP+:  cpu time      0.0101: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.77657789 E(eV): -.32090228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2084  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34450   -14.14095   -13.94783     0.72313    -0.54744    -0.81980
  in kB     -28.56461   -28.15927   -27.77471     1.43999    -1.09014    -1.63249
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.564     -28.159     -27.775       1.440      -1.090      -1.632
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07566      0.22793      6.51325        -0.001163     -0.001198      0.001139
      0.82960     -3.88790      4.83585         0.013987      0.001262     -0.001264
      2.01856     -3.18232      4.89229         0.013970      0.000686      0.004810
      1.79969     -2.02994      4.87924         0.002901      0.000181      0.000487
     -1.37379      3.44257      8.87762         0.004785      0.000137      0.002101
      2.53006     -3.43047      5.83544         0.002074      0.000639      0.002088
     -1.12187      5.14747      4.83082        -0.002288     -0.000372     -0.000273
     -4.24515     -3.35728      7.81852        -0.000064     -0.000095      0.000581
     -3.39936     -0.83969      7.89466        -0.001444      0.000547      0.001168
     -1.79652      0.17902      9.77769         0.001225     -0.000315      0.000034
     -1.80393      1.37892      2.46106        -0.000415      0.000474     -0.001055
     -1.78452      1.14815      7.33040        -0.001419      0.000834      0.000767
     -0.92429      1.82220      4.89415        -0.002797      0.000054     -0.000039
     -0.77794      3.50656      6.93942         0.001059      0.000066     -0.000371
     -0.78860     -1.31524      7.79498        -0.001554      0.000402     -0.001421
     -0.57338     -1.02645     11.86866        -0.001685     -0.000506      0.001306
     -0.17835     -4.42089      4.73086         0.017404      0.005026     -0.007016
      0.64459     -3.50184      7.71298        -0.001560      0.000024     -0.000350
      0.79390      5.60941      6.63876        -0.002206      0.002218     -0.000739
      0.76367      1.13060      2.91725        -0.001322     -0.001066      0.001919
      0.87405     -1.82175      9.80901        -0.003585     -0.000125     -0.000018
      0.84788      1.40674      6.88344        -0.001740     -0.001409     -0.001186
      1.43175     -4.96264      9.80241        -0.002970     -0.000554     -0.000317
      1.88993     -1.21468      7.45913        -0.001154     -0.000352      0.001052
      1.79490     -0.40022      4.86369         0.002393     -0.001146      0.000408
     -2.12450      1.10136     12.19258         0.000043      0.000944     -0.000329
      2.04031     -1.32535     12.14969        -0.000873     -0.000815     -0.000983
     -1.79606      5.87242      7.25252        -0.002275     -0.001582      0.000244
      3.35258      1.15421      3.35377        -0.000797     -0.001191     -0.002566
      3.65192      0.89066      6.62922        -0.000962     -0.000448      0.001976
      4.47771      3.40517      6.93830        -0.001501     -0.000264      0.000164
     -4.66159     -1.82339      8.16486        -0.002100     -0.000276     -0.000053
     -1.92729     -0.22818      8.19199        -0.001978      0.000516      0.000131
     -1.91268     -0.27702     11.34465        -0.001372      0.000838      0.000114
     -0.71010      5.03865      6.39151        -0.002578      0.000145     -0.000791
     -0.60136      1.92969      6.48706        -0.002663     -0.000124     -0.000497
     -0.56429      1.96624      3.31415        -0.002016     -0.000098      0.000472
      0.68203     -1.93057      8.20295        -0.003794     -0.000220     -0.000394
      0.71367     -1.92599     11.41120        -0.003221     -0.000506      0.000253
      0.82164     -5.01038      8.30468        -0.002586     -0.000127     -0.001606
      2.01985      0.23099      3.39277        -0.001218     -0.001898     -0.000175
      4.87822      1.87722      6.46735        -0.002540     -0.000308      0.000231
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90232258 eV

  ML energy  without entropy=     -320.90232258  ML energy(sigma->0) =     -320.90232258

      MLFF:  cpu time      0.0100: real time      0.0154
     LOOP+:  cpu time      0.0100: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.77814667 E(eV): -.32090232E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2085  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34464   -14.14073   -13.94850     0.72315    -0.54698    -0.82006
  in kB     -28.56489   -28.15883   -27.77604     1.44003    -1.08922    -1.63300
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.565     -28.159     -27.776       1.440      -1.089      -1.633
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07563      0.22791      6.51327        -0.001156     -0.001188      0.001137
      0.83018     -3.88785      4.83581         0.013919      0.001263     -0.001268
      2.01914     -3.18229      4.89249         0.013903      0.000687      0.004786
      1.80017     -2.02991      4.87932         0.002888      0.000182      0.000484
     -1.37300      3.44259      8.87797         0.004764      0.000136      0.002092
      2.53041     -3.43036      5.83578         0.002062      0.000637      0.002079
     -1.12194      5.14745      4.83081        -0.002279     -0.000361     -0.000271
     -4.24515     -3.35728      7.81854        -0.000065     -0.000095      0.000586
     -3.39940     -0.83967      7.89470        -0.001436      0.000542      0.001160
     -1.79649      0.17902      9.77769         0.001222     -0.000324      0.000035
     -1.80394      1.37894      2.46103        -0.000408      0.000468     -0.001056
     -1.78456      1.14818      7.33043        -0.001409      0.000830      0.000770
     -0.92437      1.82221      4.89414        -0.002796      0.000048     -0.000038
     -0.77791      3.50656      6.93941         0.001046      0.000066     -0.000375
     -0.78864     -1.31523      7.79493        -0.001546      0.000397     -0.001419
     -0.57343     -1.02646     11.86869        -0.001677     -0.000507      0.001305
     -0.17781     -4.42073      4.73065         0.017318      0.005019     -0.007002
      0.64454     -3.50184      7.71297        -0.001547      0.000025     -0.000353
      0.79383      5.60948      6.63874        -0.002196      0.002203     -0.000732
      0.76363      1.13057      2.91730        -0.001316     -0.001060      0.001918
      0.87394     -1.82175      9.80901        -0.003576     -0.000129     -0.000017
      0.84783      1.40669      6.88341        -0.001730     -0.001396     -0.001189
      1.43166     -4.96266      9.80240        -0.002957     -0.000549     -0.000317
      1.88990     -1.21469      7.45916        -0.001148     -0.000344      0.001054
      1.79497     -0.40026      4.86370         0.002387     -0.001142      0.000409
     -2.12450      1.10139     12.19257         0.000042      0.000936     -0.000328
      2.04029     -1.32537     12.14966        -0.000867     -0.000812     -0.000982
     -1.79613      5.87237      7.25252        -0.002264     -0.001573      0.000246
      3.35255      1.15418      3.35369        -0.000794     -0.001181     -0.002555
      3.65189      0.89065      6.62928        -0.000955     -0.000446      0.001968
      4.47766      3.40517      6.93830        -0.001490     -0.000265      0.000168
     -4.66163     -1.82340      8.16486        -0.002090     -0.000273     -0.000052
     -1.92732     -0.22817      8.19199        -0.001966      0.000507      0.000131
     -1.91270     -0.27700     11.34465        -0.001365      0.000825      0.000117
     -0.71014      5.03865      6.39150        -0.002569      0.000146     -0.000787
     -0.60141      1.92969      6.48705        -0.002655     -0.000122     -0.000498
     -0.56433      1.96624      3.31416        -0.002010     -0.000101      0.000475
      0.68196     -1.93058      8.20294        -0.003776     -0.000220     -0.000393
      0.71361     -1.92600     11.41121        -0.003206     -0.000508      0.000255
      0.82160     -5.01039      8.30465        -0.002571     -0.000125     -0.001602
      2.01983      0.23096      3.39277        -0.001209     -0.001887     -0.000169
      4.87818      1.87722      6.46735        -0.002524     -0.000309      0.000228
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90236410 eV

  ML energy  without entropy=     -320.90236410  ML energy(sigma->0) =     -320.90236410

      MLFF:  cpu time      0.0115: real time      0.0125
     LOOP+:  cpu time      0.0115: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.77971513 E(eV): -.32090236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2086  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34478   -14.14051   -13.94917     0.72317    -0.54652    -0.82031
  in kB     -28.56518   -28.15839   -27.77737     1.44008    -1.08830    -1.63351
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.565     -28.158     -27.777       1.440      -1.088      -1.633
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07561      0.22789      6.51329        -0.001149     -0.001178      0.001135
      0.83076     -3.88780      4.83576         0.013852      0.001265     -0.001273
      2.01972     -3.18226      4.89269         0.013837      0.000687      0.004762
      1.80065     -2.02988      4.87940         0.002875      0.000182      0.000481
     -1.37221      3.44262      8.87831         0.004743      0.000136      0.002084
      2.53076     -3.43026      5.83613         0.002049      0.000635      0.002070
     -1.12201      5.14744      4.83081        -0.002269     -0.000350     -0.000270
     -4.24515     -3.35728      7.81855        -0.000067     -0.000096      0.000592
     -3.39945     -0.83966      7.89474        -0.001428      0.000538      0.001152
     -1.79645      0.17901      9.77769         0.001219     -0.000333      0.000037
     -1.80396      1.37896      2.46100        -0.000402      0.000463     -0.001057
     -1.78461      1.14821      7.33045        -0.001399      0.000826      0.000773
     -0.92446      1.82221      4.89414        -0.002794      0.000041     -0.000038
     -0.77787      3.50656      6.93940         0.001034      0.000065     -0.000378
     -0.78869     -1.31522      7.79489        -0.001538      0.000393     -0.001418
     -0.57348     -1.02648     11.86873        -0.001669     -0.000509      0.001305
     -0.17726     -4.42058      4.73043         0.017233      0.005012     -0.006987
      0.64449     -3.50184      7.71296        -0.001533      0.000025     -0.000356
      0.79376      5.60955      6.63871        -0.002185      0.002188     -0.000725
      0.76359      1.13054      2.91736        -0.001309     -0.001055      0.001918
      0.87383     -1.82176      9.80901        -0.003568     -0.000134     -0.000016
      0.84777      1.40665      6.88337        -0.001721     -0.001384     -0.001192
      1.43156     -4.96267      9.80240        -0.002943     -0.000544     -0.000317
      1.88986     -1.21471      7.45919        -0.001142     -0.000336      0.001057
      1.79504     -0.40029      4.86372         0.002381     -0.001138      0.000409
     -2.12450      1.10142     12.19256         0.000041      0.000928     -0.000326
      2.04026     -1.32540     12.14963        -0.000861     -0.000809     -0.000982
     -1.79620      5.87232      7.25253        -0.002253     -0.001564      0.000247
      3.35253      1.15414      3.35361        -0.000790     -0.001172     -0.002543
      3.65186      0.89063      6.62934        -0.000948     -0.000445      0.001959
      4.47761      3.40516      6.93831        -0.001479     -0.000266      0.000172
     -4.66167     -1.82340      8.16486        -0.002080     -0.000270     -0.000051
     -1.92736     -0.22816      8.19199        -0.001954      0.000499      0.000131
     -1.91273     -0.27698     11.34465        -0.001357      0.000812      0.000121
     -0.71019      5.03865      6.39149        -0.002560      0.000148     -0.000784
     -0.60145      1.92969      6.48704        -0.002647     -0.000121     -0.000499
     -0.56436      1.96624      3.31417        -0.002005     -0.000104      0.000478
      0.68190     -1.93058      8.20293        -0.003757     -0.000220     -0.000391
      0.71356     -1.92600     11.41121        -0.003191     -0.000510      0.000257
      0.82155     -5.01039      8.30462        -0.002557     -0.000122     -0.001598
      2.01980      0.23093      3.39276        -0.001200     -0.001876     -0.000162
      4.87813      1.87721      6.46736        -0.002508     -0.000309      0.000225
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90240543 eV

  ML energy  without entropy=     -320.90240543  ML energy(sigma->0) =     -320.90240543

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.78128328 E(eV): -.32090241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2087  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34493   -14.14029   -13.94984     0.72320    -0.54606    -0.82056
  in kB     -28.56546   -28.15796   -27.77871     1.44012    -1.08738    -1.63401
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.565     -28.158     -27.779       1.440      -1.087      -1.634
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07559      0.22786      6.51331        -0.001142     -0.001168      0.001133
      0.83134     -3.88775      4.83571         0.013785      0.001267     -0.001277
      2.02030     -3.18223      4.89289         0.013770      0.000687      0.004738
      1.80113     -2.02985      4.87948         0.002862      0.000182      0.000479
     -1.37141      3.44264      8.87866         0.004722      0.000136      0.002076
      2.53111     -3.43015      5.83648         0.002037      0.000633      0.002060
     -1.12208      5.14743      4.83080        -0.002259     -0.000340     -0.000269
     -4.24515     -3.35729      7.81857        -0.000069     -0.000097      0.000597
     -3.39949     -0.83964      7.89477        -0.001419      0.000533      0.001144
     -1.79641      0.17900      9.77769         0.001216     -0.000342      0.000038
     -1.80397      1.37897      2.46097        -0.000396      0.000457     -0.001057
     -1.78465      1.14823      7.33047        -0.001388      0.000822      0.000775
     -0.92454      1.82221      4.89414        -0.002793      0.000035     -0.000037
     -0.77784      3.50656      6.93939         0.001021      0.000065     -0.000382
     -0.78874     -1.31520      7.79485        -0.001530      0.000388     -0.001417
     -0.57353     -1.02649     11.86877        -0.001661     -0.000510      0.001305
     -0.17672     -4.42043      4.73022         0.017148      0.005004     -0.006972
      0.64443     -3.50184      7.71295        -0.001520      0.000026     -0.000358
      0.79369      5.60962      6.63869        -0.002175      0.002173     -0.000718
      0.76355      1.13050      2.91742        -0.001303     -0.001050      0.001917
      0.87372     -1.82176      9.80901        -0.003559     -0.000138     -0.000015
      0.84772      1.40660      6.88334        -0.001711     -0.001371     -0.001195
      1.43147     -4.96269      9.80239        -0.002930     -0.000539     -0.000318
      1.88983     -1.21472      7.45922        -0.001136     -0.000328      0.001059
      1.79512     -0.40033      4.86373         0.002375     -0.001135      0.000410
     -2.12450      1.10145     12.19255         0.000041      0.000920     -0.000325
      2.04023     -1.32542     12.14960        -0.000855     -0.000806     -0.000981
     -1.79627      5.87227      7.25254        -0.002241     -0.001554      0.000248
      3.35250      1.15410      3.35353        -0.000787     -0.001162     -0.002531
      3.65183      0.89062      6.62940        -0.000941     -0.000443      0.001951
      4.47756      3.40515      6.93831        -0.001468     -0.000267      0.000175
     -4.66171     -1.82341      8.16486        -0.002071     -0.000267     -0.000049
     -1.92739     -0.22815      8.19199        -0.001941      0.000490      0.000131
     -1.91275     -0.27697     11.34465        -0.001350      0.000799      0.000125
     -0.71023      5.03865      6.39147        -0.002551      0.000149     -0.000780
     -0.60150      1.92969      6.48704        -0.002639     -0.000119     -0.000500
     -0.56440      1.96624      3.31418        -0.002000     -0.000107      0.000481
      0.68183     -1.93059      8.20293        -0.003739     -0.000219     -0.000390
      0.71350     -1.92601     11.41121        -0.003177     -0.000512      0.000259
      0.82150     -5.01039      8.30459        -0.002542     -0.000120     -0.001595
      2.01978      0.23089      3.39276        -0.001190     -0.001865     -0.000156
      4.87808      1.87721      6.46736        -0.002492     -0.000309      0.000223
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90244656 eV

  ML energy  without entropy=     -320.90244656  ML energy(sigma->0) =     -320.90244656

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.78285112 E(eV): -.32090245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2088  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34507   -14.14007   -13.95051     0.72322    -0.54559    -0.82081
  in kB     -28.56575   -28.15752   -27.78006     1.44017    -1.08646    -1.63451
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.565     -28.158     -27.780       1.440      -1.086      -1.634
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07557      0.22784      6.51333        -0.001135     -0.001158      0.001131
      0.83192     -3.88770      4.83566         0.013718      0.001269     -0.001281
      2.02088     -3.18221      4.89309         0.013704      0.000688      0.004714
      1.80161     -2.02982      4.87957         0.002849      0.000183      0.000476
     -1.37062      3.44266      8.87901         0.004701      0.000136      0.002068
      2.53145     -3.43005      5.83682         0.002024      0.000630      0.002051
     -1.12215      5.14741      4.83079        -0.002249     -0.000329     -0.000268
     -4.24516     -3.35729      7.81859        -0.000071     -0.000097      0.000602
     -3.39954     -0.83962      7.89481        -0.001411      0.000529      0.001136
     -1.79637      0.17899      9.77769         0.001212     -0.000351      0.000040
     -1.80398      1.37899      2.46094        -0.000390      0.000451     -0.001058
     -1.78470      1.14826      7.33049        -0.001378      0.000818      0.000778
     -0.92463      1.82222      4.89414        -0.002792      0.000028     -0.000037
     -0.77780      3.50656      6.93938         0.001009      0.000065     -0.000385
     -0.78879     -1.31519      7.79481        -0.001522      0.000384     -0.001415
     -0.57359     -1.02651     11.86881        -0.001653     -0.000511      0.001304
     -0.17618     -4.42028      4.73001         0.017062      0.004997     -0.006957
      0.64438     -3.50184      7.71294        -0.001506      0.000026     -0.000361
      0.79362      5.60969      6.63866        -0.002165      0.002158     -0.000711
      0.76350      1.13047      2.91748        -0.001296     -0.001044      0.001916
      0.87361     -1.82176      9.80901        -0.003550     -0.000142     -0.000014
      0.84766      1.40656      6.88330        -0.001702     -0.001359     -0.001199
      1.43138     -4.96271      9.80238        -0.002916     -0.000534     -0.000318
      1.88979     -1.21473      7.45926        -0.001129     -0.000320      0.001061
      1.79519     -0.40036      4.86374         0.002368     -0.001131      0.000411
     -2.12450      1.10148     12.19254         0.000040      0.000912     -0.000324
      2.04020     -1.32545     12.14957        -0.000849     -0.000803     -0.000980
     -1.79634      5.87222      7.25254        -0.002230     -0.001545      0.000249
      3.35248      1.15406      3.35345        -0.000783     -0.001153     -0.002519
      3.65180      0.89060      6.62946        -0.000935     -0.000441      0.001942
      4.47752      3.40514      6.93831        -0.001457     -0.000268      0.000179
     -4.66174     -1.82341      8.16486        -0.002062     -0.000264     -0.000048
     -1.92743     -0.22814      8.19200        -0.001929      0.000482      0.000131
     -1.91278     -0.27695     11.34465        -0.001343      0.000786      0.000128
     -0.71028      5.03866      6.39146        -0.002542      0.000150     -0.000776
     -0.60155      1.92968      6.48703        -0.002631     -0.000118     -0.000501
     -0.56444      1.96623      3.31418        -0.001995     -0.000110      0.000484
      0.68176     -1.93059      8.20292        -0.003721     -0.000219     -0.000389
      0.71344     -1.92602     11.41122        -0.003162     -0.000514      0.000261
      0.82146     -5.01039      8.30456        -0.002527     -0.000118     -0.001591
      2.01976      0.23086      3.39276        -0.001181     -0.001855     -0.000149
      4.87804      1.87720      6.46737        -0.002476     -0.000309      0.000220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90248750 eV

  ML energy  without entropy=     -320.90248750  ML energy(sigma->0) =     -320.90248750

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.78441866 E(eV): -.32090249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2089  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34521   -14.13985   -13.95119     0.72324    -0.54513    -0.82106
  in kB     -28.56604   -28.15708   -27.78141     1.44022    -1.08554    -1.63500
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.566     -28.157     -27.781       1.440      -1.086      -1.635
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07555      0.22782      6.51335        -0.001127     -0.001149      0.001128
      0.83250     -3.88765      4.83561         0.013650      0.001271     -0.001285
      2.02146     -3.18218      4.89329         0.013638      0.000688      0.004690
      1.80209     -2.02979      4.87965         0.002836      0.000183      0.000473
     -1.36983      3.44268      8.87935         0.004680      0.000136      0.002059
      2.53180     -3.42994      5.83717         0.002012      0.000628      0.002042
     -1.12222      5.14740      4.83078        -0.002239     -0.000318     -0.000266
     -4.24516     -3.35729      7.81860        -0.000072     -0.000098      0.000607
     -3.39958     -0.83960      7.89485        -0.001403      0.000525      0.001128
     -1.79634      0.17899      9.77769         0.001209     -0.000359      0.000041
     -1.80400      1.37900      2.46091        -0.000384      0.000446     -0.001058
     -1.78474      1.14828      7.33051        -0.001368      0.000814      0.000780
     -0.92471      1.82222      4.89414        -0.002790      0.000022     -0.000037
     -0.77777      3.50657      6.93937         0.000997      0.000065     -0.000389
     -0.78884     -1.31518      7.79476        -0.001515      0.000379     -0.001414
     -0.57364     -1.02652     11.86885        -0.001645     -0.000513      0.001304
     -0.17564     -4.42012      4.72979         0.016977      0.004990     -0.006942
      0.64434     -3.50184      7.71293        -0.001493      0.000027     -0.000363
      0.79356      5.60976      6.63864        -0.002154      0.002143     -0.000704
      0.76346      1.13044      2.91753        -0.001290     -0.001039      0.001916
      0.87350     -1.82177      9.80901        -0.003541     -0.000147     -0.000013
      0.84761      1.40651      6.88327        -0.001692     -0.001346     -0.001202
      1.43129     -4.96273      9.80237        -0.002902     -0.000529     -0.000318
      1.88975     -1.21474      7.45929        -0.001123     -0.000312      0.001063
      1.79526     -0.40040      4.86375         0.002362     -0.001127      0.000412
     -2.12449      1.10151     12.19253         0.000039      0.000904     -0.000323
      2.04018     -1.32547     12.14954        -0.000842     -0.000800     -0.000979
     -1.79641      5.87217      7.25255        -0.002219     -0.001536      0.000250
      3.35245      1.15402      3.35337        -0.000780     -0.001143     -0.002508
      3.65177      0.89059      6.62953        -0.000928     -0.000439      0.001933
      4.47747      3.40514      6.93832        -0.001446     -0.000269      0.000183
     -4.66178     -1.82342      8.16486        -0.002052     -0.000261     -0.000047
     -1.92746     -0.22813      8.19200        -0.001917      0.000473      0.000131
     -1.91280     -0.27693     11.34465        -0.001336      0.000773      0.000132
     -0.71032      5.03866      6.39144        -0.002533      0.000151     -0.000772
     -0.60159      1.92968      6.48702        -0.002623     -0.000116     -0.000502
     -0.56447      1.96623      3.31419        -0.001989     -0.000113      0.000486
      0.68169     -1.93059      8.20291        -0.003703     -0.000219     -0.000388
      0.71339     -1.92603     11.41122        -0.003148     -0.000516      0.000262
      0.82141     -5.01040      8.30454        -0.002513     -0.000116     -0.001588
      2.01974      0.23082      3.39275        -0.001172     -0.001844     -0.000143
      4.87799      1.87720      6.46737        -0.002460     -0.000309      0.000217
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90252824 eV

  ML energy  without entropy=     -320.90252824  ML energy(sigma->0) =     -320.90252824

      MLFF:  cpu time      0.0120: real time      0.0121
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.78598588 E(eV): -.32090253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2090  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34536   -14.13963   -13.95187     0.72327    -0.54467    -0.82131
  in kB     -28.56632   -28.15665   -27.78277     1.44026    -1.08463    -1.63549
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.566     -28.157     -27.783       1.440      -1.085      -1.635
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07552      0.22780      6.51337        -0.001120     -0.001139      0.001126
      0.83308     -3.88760      4.83556         0.013583      0.001273     -0.001288
      2.02204     -3.18215      4.89348         0.013571      0.000689      0.004666
      1.80257     -2.02976      4.87973         0.002823      0.000183      0.000470
     -1.36904      3.44270      8.87970         0.004659      0.000136      0.002051
      2.53215     -3.42983      5.83751         0.002000      0.000626      0.002032
     -1.12229      5.14739      4.83077        -0.002230     -0.000307     -0.000265
     -4.24516     -3.35730      7.81862        -0.000074     -0.000098      0.000612
     -3.39963     -0.83959      7.89488        -0.001395      0.000520      0.001121
     -1.79630      0.17898      9.77770         0.001206     -0.000368      0.000042
     -1.80401      1.37902      2.46088        -0.000377      0.000440     -0.001058
     -1.78479      1.14831      7.33054        -0.001357      0.000809      0.000783
     -0.92480      1.82222      4.89414        -0.002788      0.000015     -0.000036
     -0.77773      3.50657      6.93936         0.000984      0.000065     -0.000392
     -0.78889     -1.31517      7.79472        -0.001507      0.000375     -0.001412
     -0.57369     -1.02654     11.86889        -0.001637     -0.000514      0.001303
     -0.17510     -4.41997      4.72958         0.016892      0.004983     -0.006926
      0.64429     -3.50184      7.71292        -0.001479      0.000027     -0.000366
      0.79349      5.60983      6.63862        -0.002144      0.002128     -0.000697
      0.76342      1.13041      2.91759        -0.001284     -0.001033      0.001915
      0.87339     -1.82177      9.80901        -0.003533     -0.000151     -0.000012
      0.84756      1.40647      6.88323        -0.001683     -0.001334     -0.001205
      1.43119     -4.96274      9.80236        -0.002889     -0.000524     -0.000318
      1.88972     -1.21476      7.45932        -0.001117     -0.000305      0.001065
      1.79534     -0.40043      4.86376         0.002356     -0.001124      0.000413
     -2.12449      1.10154     12.19252         0.000038      0.000896     -0.000322
      2.04015     -1.32550     12.14951        -0.000836     -0.000797     -0.000978
     -1.79648      5.87212      7.25256        -0.002207     -0.001527      0.000252
      3.35243      1.15399      3.35329        -0.000777     -0.001134     -0.002496
      3.65174      0.89058      6.62959        -0.000921     -0.000438      0.001925
      4.47742      3.40513      6.93832        -0.001435     -0.000270      0.000187
     -4.66182     -1.82342      8.16486        -0.002043     -0.000258     -0.000045
     -1.92750     -0.22812      8.19200        -0.001905      0.000465      0.000131
     -1.91283     -0.27692     11.34466        -0.001329      0.000760      0.000135
     -0.71037      5.03866      6.39143        -0.002524      0.000153     -0.000769
     -0.60164      1.92968      6.48701        -0.002615     -0.000115     -0.000502
     -0.56451      1.96623      3.31420        -0.001984     -0.000116      0.000489
      0.68163     -1.93060      8.20291        -0.003684     -0.000219     -0.000387
      0.71333     -1.92604     11.41123        -0.003133     -0.000518      0.000264
      0.82137     -5.01040      8.30451        -0.002498     -0.000115     -0.001584
      2.01972      0.23079      3.39275        -0.001163     -0.001833     -0.000137
      4.87795      1.87719      6.46737        -0.002445     -0.000309      0.000215
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90256879 eV

  ML energy  without entropy=     -320.90256879  ML energy(sigma->0) =     -320.90256879

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.78755280 E(eV): -.32090257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2091  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34546   -14.13941   -13.95247     0.72330    -0.54422    -0.82161
  in kB     -28.56653   -28.15621   -27.78395     1.44032    -1.08373    -1.63610
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.566     -28.156     -27.784       1.440      -1.084      -1.636
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07550      0.22777      6.51339        -0.001113     -0.001129      0.001124
      0.83366     -3.88755      4.83551         0.013516      0.001275     -0.001292
      2.02262     -3.18212      4.89368         0.013505      0.000689      0.004642
      1.80306     -2.02973      4.87981         0.002810      0.000183      0.000467
     -1.36825      3.44273      8.88005         0.004639      0.000136      0.002043
      2.53249     -3.42973      5.83786         0.001987      0.000624      0.002023
     -1.12237      5.14737      4.83076        -0.002220     -0.000297     -0.000263
     -4.24516     -3.35730      7.81864        -0.000076     -0.000099      0.000617
     -3.39967     -0.83957      7.89492        -0.001387      0.000516      0.001113
     -1.79626      0.17897      9.77770         0.001202     -0.000376      0.000044
     -1.80403      1.37903      2.46084        -0.000371      0.000435     -0.001059
     -1.78483      1.14834      7.33056        -0.001347      0.000805      0.000785
     -0.92488      1.82223      4.89414        -0.002787      0.000009     -0.000036
     -0.77770      3.50657      6.93935         0.000972      0.000064     -0.000396
     -0.78893     -1.31515      7.79468        -0.001499      0.000371     -0.001411
     -0.57374     -1.02655     11.86893        -0.001628     -0.000515      0.001302
     -0.17455     -4.41982      4.72936         0.016817      0.004977     -0.006923
      0.64424     -3.50184      7.71291        -0.001466      0.000028     -0.000368
      0.79342      5.60990      6.63859        -0.002134      0.002113     -0.000690
      0.76338      1.13037      2.91765        -0.001277     -0.001028      0.001914
      0.87328     -1.82177      9.80900        -0.003524     -0.000155     -0.000011
      0.84750      1.40642      6.88320        -0.001673     -0.001321     -0.001208
      1.43110     -4.96276      9.80235        -0.002875     -0.000519     -0.000318
      1.88968     -1.21477      7.45935        -0.001111     -0.000297      0.001066
      1.79541     -0.40047      4.86378         0.002349     -0.001120      0.000414
     -2.12449      1.10157     12.19251         0.000038      0.000888     -0.000321
      2.04012     -1.32552     12.14948        -0.000830     -0.000794     -0.000977
     -1.79655      5.87207      7.25257        -0.002196     -0.001518      0.000253
      3.35241      1.15395      3.35321        -0.000773     -0.001125     -0.002484
      3.65171      0.89056      6.62965        -0.000914     -0.000436      0.001916
      4.47737      3.40512      6.93833        -0.001424     -0.000271      0.000190
     -4.66185     -1.82343      8.16486        -0.002033     -0.000255     -0.000044
     -1.92754     -0.22811      8.19200        -0.001893      0.000457      0.000131
     -1.91285     -0.27690     11.34466        -0.001322      0.000748      0.000139
     -0.71041      5.03866      6.39142        -0.002515      0.000154     -0.000765
     -0.60169      1.92968      6.48700        -0.002616     -0.000115     -0.000489
     -0.56454      1.96623      3.31421        -0.001979     -0.000119      0.000491
      0.68156     -1.93060      8.20290        -0.003666     -0.000219     -0.000385
      0.71327     -1.92605     11.41123        -0.003119     -0.000520      0.000266
      0.82132     -5.01040      8.30448        -0.002484     -0.000113     -0.001581
      2.01969      0.23076      3.39274        -0.001154     -0.001822     -0.000130
      4.87790      1.87719      6.46738        -0.002429     -0.000310      0.000212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90260915 eV

  ML energy  without entropy=     -320.90260915  ML energy(sigma->0) =     -320.90260915

      MLFF:  cpu time      0.0101: real time      0.0149
     LOOP+:  cpu time      0.0101: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.78911940 E(eV): -.32090261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2092  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34560   -14.13919   -13.95315     0.72332    -0.54376    -0.82185
  in kB     -28.56681   -28.15577   -27.78531     1.44037    -1.08281    -1.63658
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.566     -28.156     -27.785       1.440      -1.083      -1.637
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07548      0.22775      6.51342        -0.001106     -0.001119      0.001122
      0.83424     -3.88750      4.83546         0.013451      0.001278     -0.001295
      2.02319     -3.18210      4.89388         0.013439      0.000690      0.004618
      1.80354     -2.02971      4.87989         0.002797      0.000184      0.000464
     -1.36746      3.44275      8.88039         0.004618      0.000136      0.002035
      2.53284     -3.42962      5.83821         0.001975      0.000621      0.002014
     -1.12244      5.14736      4.83076        -0.002210     -0.000286     -0.000262
     -4.24516     -3.35730      7.81865        -0.000077     -0.000099      0.000622
     -3.39972     -0.83955      7.89496        -0.001378      0.000511      0.001105
     -1.79622      0.17896      9.77770         0.001199     -0.000385      0.000045
     -1.80404      1.37905      2.46081        -0.000365      0.000429     -0.001059
     -1.78487      1.14836      7.33058        -0.001337      0.000801      0.000787
     -0.92497      1.82223      4.89414        -0.002785      0.000002     -0.000035
     -0.77766      3.50657      6.93934         0.000960      0.000064     -0.000399
     -0.78898     -1.31514      7.79463        -0.001491      0.000366     -0.001409
     -0.57379     -1.02657     11.86897        -0.001620     -0.000516      0.001302
     -0.17401     -4.41966      4.72915         0.016730      0.004970     -0.006906
      0.64419     -3.50184      7.71290        -0.001453      0.000028     -0.000371
      0.79335      5.60997      6.63857        -0.002124      0.002098     -0.000684
      0.76334      1.13034      2.91771        -0.001271     -0.001023      0.001912
      0.87317     -1.82177      9.80900        -0.003515     -0.000160     -0.000010
      0.84745      1.40638      6.88316        -0.001664     -0.001309     -0.001210
      1.43101     -4.96278      9.80234        -0.002862     -0.000514     -0.000318
      1.88965     -1.21478      7.45938        -0.001105     -0.000289      0.001068
      1.79548     -0.40050      4.86379         0.002343     -0.001116      0.000415
     -2.12449      1.10160     12.19250         0.000037      0.000881     -0.000320
      2.04009     -1.32555     12.14945        -0.000824     -0.000791     -0.000976
     -1.79662      5.87202      7.25257        -0.002185     -0.001509      0.000254
      3.35238      1.15391      3.35313        -0.000770     -0.001115     -0.002473
      3.65168      0.89055      6.62971        -0.000908     -0.000434      0.001908
      4.47733      3.40511      6.93833        -0.001413     -0.000272      0.000194
     -4.66189     -1.82343      8.16485        -0.002024     -0.000252     -0.000043
     -1.92757     -0.22810      8.19201        -0.001881      0.000448      0.000130
     -1.91287     -0.27689     11.34466        -0.001315      0.000735      0.000142
     -0.71046      5.03867      6.39140        -0.002506      0.000155     -0.000761
     -0.60173      1.92967      6.48699        -0.002608     -0.000114     -0.000491
     -0.56458      1.96623      3.31422        -0.001973     -0.000122      0.000493
      0.68149     -1.93061      8.20289        -0.003648     -0.000218     -0.000384
      0.71321     -1.92606     11.41123        -0.003104     -0.000522      0.000268
      0.82127     -5.01040      8.30445        -0.002469     -0.000111     -0.001577
      2.01967      0.23072      3.39274        -0.001145     -0.001812     -0.000124
      4.87786      1.87718      6.46738        -0.002413     -0.000310      0.000209
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90264931 eV

  ML energy  without entropy=     -320.90264931  ML energy(sigma->0) =     -320.90264931

      MLFF:  cpu time      0.0119: real time      0.0120
     LOOP+:  cpu time      0.0119: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.79068571 E(eV): -.32090265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2093  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34574   -14.13897   -13.95384     0.72335    -0.54331    -0.82210
  in kB     -28.56709   -28.15534   -27.78669     1.44043    -1.08190    -1.63706
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.567     -28.155     -27.787       1.440      -1.082      -1.637
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07546      0.22773      6.51344        -0.001099     -0.001109      0.001120
      0.83482     -3.88745      4.83541         0.013386      0.001282     -0.001298
      2.02377     -3.18207      4.89408         0.013373      0.000690      0.004595
      1.80402     -2.02968      4.87997         0.002784      0.000184      0.000461
     -1.36666      3.44277      8.88074         0.004597      0.000135      0.002026
      2.53318     -3.42952      5.83855         0.001963      0.000619      0.002004
     -1.12251      5.14735      4.83075        -0.002200     -0.000275     -0.000261
     -4.24516     -3.35730      7.81867        -0.000079     -0.000100      0.000627
     -3.39976     -0.83953      7.89499        -0.001370      0.000507      0.001097
     -1.79619      0.17895      9.77770         0.001195     -0.000393      0.000046
     -1.80405      1.37906      2.46078        -0.000359      0.000424     -0.001060
     -1.78492      1.14839      7.33061        -0.001327      0.000796      0.000790
     -0.92505      1.82223      4.89413        -0.002783     -0.000004     -0.000034
     -0.77763      3.50657      6.93933         0.000948      0.000064     -0.000403
     -0.78903     -1.31513      7.79459        -0.001483      0.000362     -0.001408
     -0.57385     -1.02658     11.86901        -0.001612     -0.000518      0.001301
     -0.17347     -4.41951      4.72893         0.016642      0.004962     -0.006890
      0.64414     -3.50184      7.71289        -0.001439      0.000029     -0.000373
      0.79328      5.61004      6.63855        -0.002113      0.002084     -0.000677
      0.76330      1.13031      2.91777        -0.001264     -0.001017      0.001911
      0.87306     -1.82178      9.80900        -0.003506     -0.000164     -0.000009
      0.84739      1.40633      6.88313        -0.001655     -0.001296     -0.001213
      1.43092     -4.96280      9.80233        -0.002848     -0.000510     -0.000318
      1.88961     -1.21479      7.45941        -0.001099     -0.000282      0.001070
      1.79556     -0.40054      4.86380         0.002337     -0.001112      0.000416
     -2.12449      1.10163     12.19249         0.000036      0.000873     -0.000319
      2.04007     -1.32557     12.14942        -0.000818     -0.000788     -0.000975
     -1.79669      5.87197      7.25258        -0.002173     -0.001500      0.000255
      3.35236      1.15387      3.35305        -0.000766     -0.001106     -0.002461
      3.65165      0.89053      6.62977        -0.000901     -0.000432      0.001899
      4.47728      3.40510      6.93833        -0.001402     -0.000273      0.000197
     -4.66193     -1.82344      8.16485        -0.002014     -0.000249     -0.000041
     -1.92761     -0.22809      8.19201        -0.001869      0.000440      0.000130
     -1.91290     -0.27687     11.34466        -0.001308      0.000722      0.000146
     -0.71050      5.03867      6.39139        -0.002497      0.000156     -0.000757
     -0.60178      1.92967      6.48698        -0.002599     -0.000112     -0.000493
     -0.56461      1.96623      3.31422        -0.001968     -0.000125      0.000496
      0.68143     -1.93061      8.20289        -0.003630     -0.000218     -0.000383
      0.71316     -1.92606     11.41124        -0.003089     -0.000524      0.000269
      0.82123     -5.01040      8.30442        -0.002455     -0.000109     -0.001573
      2.01965      0.23069      3.39274        -0.001136     -0.001801     -0.000118
      4.87781      1.87718      6.46739        -0.002397     -0.000310      0.000207
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90268929 eV

  ML energy  without entropy=     -320.90268929  ML energy(sigma->0) =     -320.90268929

      MLFF:  cpu time      0.0117: real time      0.0122
     LOOP+:  cpu time      0.0117: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.79225170 E(eV): -.32090269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2094  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34588   -14.13875   -13.95453     0.72338    -0.54285    -0.82234
  in kB     -28.56736   -28.15490   -27.78806     1.44048    -1.08100    -1.63754
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.567     -28.155     -27.788       1.441      -1.081      -1.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07544      0.22771      6.51346        -0.001092     -0.001100      0.001117
      0.83540     -3.88740      4.83536         0.013320      0.001284     -0.001302
      2.02435     -3.18204      4.89428         0.013308      0.000691      0.004571
      1.80450     -2.02965      4.88005         0.002771      0.000185      0.000458
     -1.36587      3.44279      8.88109         0.004576      0.000135      0.002018
      2.53353     -3.42941      5.83890         0.001951      0.000617      0.001995
     -1.12258      5.14734      4.83074        -0.002190     -0.000265     -0.000259
     -4.24517     -3.35731      7.81869        -0.000081     -0.000100      0.000632
     -3.39981     -0.83952      7.89503        -0.001362      0.000503      0.001089
     -1.79615      0.17894      9.77770         0.001192     -0.000401      0.000047
     -1.80407      1.37908      2.46075        -0.000353      0.000418     -0.001060
     -1.78496      1.14841      7.33063        -0.001318      0.000791      0.000793
     -0.92514      1.82223      4.89413        -0.002781     -0.000011     -0.000033
     -0.77760      3.50658      6.93932         0.000936      0.000064     -0.000406
     -0.78908     -1.31511      7.79455        -0.001475      0.000358     -0.001406
     -0.57390     -1.02660     11.86905        -0.001605     -0.000519      0.001300
     -0.17293     -4.41935      4.72872         0.016556      0.004954     -0.006873
      0.64409     -3.50184      7.71288        -0.001426      0.000029     -0.000375
      0.79321      5.61010      6.63852        -0.002103      0.002069     -0.000670
      0.76326      1.13027      2.91783        -0.001258     -0.001012      0.001910
      0.87295     -1.82178      9.80900        -0.003496     -0.000168     -0.000009
      0.84734      1.40629      6.88309        -0.001646     -0.001284     -0.001216
      1.43083     -4.96281      9.80232        -0.002835     -0.000505     -0.000318
      1.88957     -1.21480      7.45945        -0.001093     -0.000275      0.001072
      1.79563     -0.40057      4.86381         0.002330     -0.001108      0.000416
     -2.12449      1.10166     12.19248         0.000036      0.000865     -0.000318
      2.04004     -1.32560     12.14939        -0.000812     -0.000785     -0.000974
     -1.79676      5.87192      7.25259        -0.002162     -0.001491      0.000256
      3.35233      1.15384      3.35297        -0.000763     -0.001097     -0.002449
      3.65162      0.89052      6.62983        -0.000894     -0.000430      0.001891
      4.47723      3.40510      6.93834        -0.001391     -0.000274      0.000201
     -4.66197     -1.82344      8.16485        -0.002005     -0.000246     -0.000040
     -1.92764     -0.22808      8.19201        -0.001857      0.000431      0.000130
     -1.91292     -0.27686     11.34466        -0.001302      0.000710      0.000149
     -0.71055      5.03867      6.39137        -0.002488      0.000157     -0.000754
     -0.60183      1.92967      6.48697        -0.002589     -0.000111     -0.000495
     -0.56465      1.96623      3.31423        -0.001963     -0.000128      0.000499
      0.68136     -1.93061      8.20288        -0.003611     -0.000218     -0.000382
      0.71310     -1.92607     11.41124        -0.003075     -0.000526      0.000271
      0.82118     -5.01041      8.30440        -0.002440     -0.000107     -0.001570
      2.01963      0.23066      3.39273        -0.001127     -0.001790     -0.000111
      4.87777      1.87717      6.46739        -0.002382     -0.000310      0.000204
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90272907 eV

  ML energy  without entropy=     -320.90272907  ML energy(sigma->0) =     -320.90272907

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.79381739 E(eV): -.32090273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2095  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34604   -14.13853   -13.95523     0.72341    -0.54240    -0.82256
  in kB     -28.56769   -28.15446   -27.78945     1.44055    -1.08010    -1.63799
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.567     -28.154     -27.789       1.441      -1.080      -1.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07542      0.22769      6.51348        -0.001085     -0.001090      0.001115
      0.83597     -3.88735      4.83531         0.013252      0.001286     -0.001305
      2.02493     -3.18201      4.89448         0.013243      0.000691      0.004548
      1.80498     -2.02962      4.88013         0.002758      0.000185      0.000455
     -1.36508      3.44281      8.88144         0.004559      0.000134      0.002008
      2.53387     -3.42931      5.83924         0.001939      0.000615      0.001986
     -1.12265      5.14733      4.83073        -0.002181     -0.000254     -0.000258
     -4.24517     -3.35731      7.81871        -0.000082     -0.000101      0.000637
     -3.39985     -0.83950      7.89507        -0.001354      0.000498      0.001081
     -1.79611      0.17893      9.77770         0.001188     -0.000409      0.000048
     -1.80408      1.37909      2.46071        -0.000347      0.000413     -0.001061
     -1.78501      1.14844      7.33065        -0.001309      0.000787      0.000795
     -0.92522      1.82223      4.89413        -0.002779     -0.000017     -0.000031
     -0.77756      3.50658      6.93930         0.000924      0.000064     -0.000409
     -0.78913     -1.31510      7.79450        -0.001467      0.000353     -0.001405
     -0.57395     -1.02662     11.86909        -0.001597     -0.000520      0.001299
     -0.17239     -4.41919      4.72850         0.016472      0.004948     -0.006856
      0.64404     -3.50184      7.71287        -0.001413      0.000029     -0.000377
      0.79314      5.61017      6.63850        -0.002093      0.002054     -0.000663
      0.76322      1.13024      2.91789        -0.001251     -0.001007      0.001908
      0.87284     -1.82179      9.80900        -0.003487     -0.000172     -0.000008
      0.84729      1.40624      6.88305        -0.001637     -0.001271     -0.001218
      1.43073     -4.96283      9.80231        -0.002825     -0.000499     -0.000316
      1.88954     -1.21481      7.45948        -0.001087     -0.000267      0.001073
      1.79571     -0.40061      4.86383         0.002324     -0.001105      0.000417
     -2.12449      1.10169     12.19246         0.000035      0.000857     -0.000317
      2.04001     -1.32563     12.14936        -0.000806     -0.000782     -0.000973
     -1.79683      5.87187      7.25260        -0.002151     -0.001482      0.000258
      3.35231      1.15380      3.35289        -0.000759     -0.001088     -0.002438
      3.65159      0.89051      6.62989        -0.000888     -0.000429      0.001882
      4.47719      3.40509      6.93834        -0.001380     -0.000275      0.000204
     -4.66200     -1.82345      8.16485        -0.001996     -0.000243     -0.000038
     -1.92768     -0.22807      8.19201        -0.001846      0.000423      0.000130
     -1.91295     -0.27684     11.34466        -0.001295      0.000697      0.000152
     -0.71060      5.03867      6.39136        -0.002479      0.000159     -0.000750
     -0.60187      1.92967      6.48697        -0.002580     -0.000110     -0.000497
     -0.56468      1.96622      3.31424        -0.001957     -0.000131      0.000501
      0.68129     -1.93062      8.20287        -0.003593     -0.000217     -0.000380
      0.71304     -1.92608     11.41125        -0.003060     -0.000528      0.000273
      0.82114     -5.01041      8.30437        -0.002426     -0.000106     -0.001566
      2.01961      0.23062      3.39273        -0.001118     -0.001780     -0.000105
      4.87772      1.87716      6.46740        -0.002366     -0.000311      0.000201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90276866 eV

  ML energy  without entropy=     -320.90276866  ML energy(sigma->0) =     -320.90276866

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.79538277 E(eV): -.32090277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2096  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34618   -14.13831   -13.95593     0.72344    -0.54195    -0.82280
  in kB     -28.56796   -28.15402   -27.79084     1.44061    -1.07919    -1.63846
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.568     -28.154     -27.791       1.441      -1.079      -1.638
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07540      0.22766      6.51350        -0.001078     -0.001080      0.001113
      0.83655     -3.88729      4.83525         0.013183      0.001287     -0.001309
      2.02551     -3.18198      4.89468         0.013178      0.000692      0.004524
      1.80546     -2.02959      4.88021         0.002745      0.000186      0.000452
     -1.36429      3.44284      8.88178         0.004537      0.000134      0.002000
      2.53421     -3.42920      5.83959         0.001927      0.000613      0.001977
     -1.12272      5.14731      4.83072        -0.002171     -0.000243     -0.000257
     -4.24517     -3.35731      7.81872        -0.000084     -0.000101      0.000641
     -3.39990     -0.83948      7.89510        -0.001346      0.000494      0.001073
     -1.79607      0.17892      9.77770         0.001185     -0.000418      0.000049
     -1.80409      1.37911      2.46068        -0.000341      0.000407     -0.001061
     -1.78505      1.14847      7.33068        -0.001299      0.000782      0.000798
     -0.92531      1.82224      4.89413        -0.002777     -0.000024     -0.000030
     -0.77753      3.50658      6.93929         0.000912      0.000064     -0.000412
     -0.78918     -1.31509      7.79446        -0.001459      0.000349     -0.001403
     -0.57400     -1.02663     11.86913        -0.001589     -0.000521      0.001298
     -0.17185     -4.41904      4.72828         0.016389      0.004941     -0.006839
      0.64399     -3.50184      7.71286        -0.001399      0.000030     -0.000380
      0.79308      5.61024      6.63848        -0.002083      0.002039     -0.000656
      0.76318      1.13021      2.91795        -0.001245     -0.001001      0.001906
      0.87273     -1.82179      9.80900        -0.003478     -0.000176     -0.000007
      0.84723      1.40620      6.88302        -0.001628     -0.001259     -0.001221
      1.43064     -4.96285      9.80230        -0.002811     -0.000495     -0.000316
      1.88950     -1.21482      7.45951        -0.001081     -0.000260      0.001075
      1.79578     -0.40064      4.86384         0.002318     -0.001101      0.000418
     -2.12448      1.10172     12.19245         0.000034      0.000849     -0.000316
      2.03998     -1.32565     12.14933        -0.000800     -0.000779     -0.000971
     -1.79691      5.87182      7.25260        -0.002140     -0.001473      0.000259
      3.35228      1.15376      3.35281        -0.000756     -0.001079     -0.002426
      3.65156      0.89049      6.62996        -0.000881     -0.000427      0.001873
      4.47714      3.40508      6.93835        -0.001369     -0.000276      0.000208
     -4.66204     -1.82345      8.16485        -0.001986     -0.000240     -0.000037
     -1.92771     -0.22806      8.19201        -0.001834      0.000414      0.000130
     -1.91297     -0.27683     11.34467        -0.001288      0.000685      0.000156
     -0.71064      5.03868      6.39135        -0.002469      0.000160     -0.000746
     -0.60192      1.92966      6.48696        -0.002571     -0.000109     -0.000500
     -0.56472      1.96622      3.31425        -0.001952     -0.000134      0.000504
      0.68122     -1.93062      8.20286        -0.003575     -0.000217     -0.000379
      0.71299     -1.92609     11.41125        -0.003046     -0.000530      0.000274
      0.82109     -5.01041      8.30434        -0.002412     -0.000104     -0.001562
      2.01959      0.23059      3.39273        -0.001109     -0.001769     -0.000099
      4.87768      1.87716      6.46740        -0.002351     -0.000311      0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90280806 eV

  ML energy  without entropy=     -320.90280806  ML energy(sigma->0) =     -320.90280806

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.79694786 E(eV): -.32090281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2097  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34632   -14.13809   -13.95662     0.72347    -0.54149    -0.82303
  in kB     -28.56824   -28.15358   -27.79222     1.44067    -1.07829    -1.63893
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.568     -28.154     -27.792       1.441      -1.078      -1.639
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07537      0.22764      6.51352        -0.001071     -0.001070      0.001111
      0.83713     -3.88724      4.83520         0.013115      0.001288     -0.001312
      2.02608     -3.18195      4.89488         0.013114      0.000692      0.004499
      1.80594     -2.02956      4.88029         0.002732      0.000186      0.000450
     -1.36350      3.44286      8.88213         0.004515      0.000134      0.001994
      2.53456     -3.42910      5.83993         0.001915      0.000610      0.001968
     -1.12279      5.14730      4.83071        -0.002161     -0.000233     -0.000255
     -4.24517     -3.35732      7.81874        -0.000086     -0.000102      0.000646
     -3.39994     -0.83947      7.89514        -0.001338      0.000489      0.001065
     -1.79603      0.17891      9.77770         0.001181     -0.000426      0.000051
     -1.80410      1.37912      2.46065        -0.000335      0.000401     -0.001061
     -1.78509      1.14849      7.33070        -0.001290      0.000778      0.000800
     -0.92540      1.82224      4.89413        -0.002774     -0.000030     -0.000030
     -0.77750      3.50658      6.93928         0.000900      0.000064     -0.000415
     -0.78922     -1.31508      7.79441        -0.001451      0.000345     -0.001401
     -0.57406     -1.02665     11.86917        -0.001581     -0.000522      0.001297
     -0.17131     -4.41888      4.72806         0.016305      0.004935     -0.006821
      0.64394     -3.50184      7.71285        -0.001386      0.000030     -0.000382
      0.79301      5.61031      6.63846        -0.002072      0.002025     -0.000649
      0.76313      1.13017      2.91801        -0.001238     -0.000996      0.001905
      0.87262     -1.82179      9.80900        -0.003469     -0.000180     -0.000006
      0.84718      1.40616      6.88298        -0.001619     -0.001246     -0.001223
      1.43055     -4.96287      9.80229        -0.002798     -0.000490     -0.000317
      1.88947     -1.21483      7.45954        -0.001074     -0.000253      0.001077
      1.79585     -0.40068      4.86385         0.002311     -0.001097      0.000418
     -2.12448      1.10175     12.19244         0.000034      0.000842     -0.000315
      2.03996     -1.32568     12.14930        -0.000794     -0.000775     -0.000970
     -1.79698      5.87177      7.25261        -0.002129     -0.001464      0.000260
      3.35226      1.15373      3.35273        -0.000752     -0.001070     -0.002414
      3.65153      0.89048      6.63002        -0.000875     -0.000425      0.001865
      4.47709      3.40507      6.93835        -0.001359     -0.000276      0.000211
     -4.66208     -1.82346      8.16485        -0.001977     -0.000237     -0.000036
     -1.92775     -0.22805      8.19202        -0.001822      0.000405      0.000130
     -1.91300     -0.27681     11.34467        -0.001281      0.000672      0.000159
     -0.71069      5.03868      6.39133        -0.002460      0.000161     -0.000743
     -0.60197      1.92966      6.48695        -0.002562     -0.000108     -0.000502
     -0.56475      1.96622      3.31426        -0.001947     -0.000137      0.000507
      0.68116     -1.93062      8.20286        -0.003557     -0.000217     -0.000378
      0.71293     -1.92610     11.41126        -0.003031     -0.000532      0.000276
      0.82104     -5.01041      8.30431        -0.002397     -0.000102     -0.001558
      2.01956      0.23056      3.39272        -0.001100     -0.001758     -0.000093
      4.87763      1.87715      6.46740        -0.002335     -0.000311      0.000196
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90284727 eV

  ML energy  without entropy=     -320.90284727  ML energy(sigma->0) =     -320.90284727

      MLFF:  cpu time      0.0119: real time      0.0123
     LOOP+:  cpu time      0.0119: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.79851263 E(eV): -.32090285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2098  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34646   -14.13787   -13.95732     0.72350    -0.54104    -0.82327
  in kB     -28.56851   -28.15315   -27.79361     1.44073    -1.07739    -1.63940
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.568     -28.153     -27.794       1.441      -1.077      -1.639
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07535      0.22762      6.51354        -0.001064     -0.001061      0.001109
      0.83771     -3.88719      4.83515         0.013049      0.001290     -0.001315
      2.02666     -3.18193      4.89508         0.013050      0.000692      0.004475
      1.80642     -2.02953      4.88037         0.002719      0.000186      0.000447
     -1.36271      3.44288      8.88248         0.004493      0.000134      0.001987
      2.53490     -3.42899      5.84028         0.001903      0.000608      0.001958
     -1.12286      5.14729      4.83070        -0.002151     -0.000222     -0.000254
     -4.24517     -3.35732      7.81876        -0.000088     -0.000102      0.000651
     -3.39999     -0.83945      7.89517        -0.001330      0.000485      0.001057
     -1.79600      0.17890      9.77770         0.001177     -0.000434      0.000052
     -1.80412      1.37914      2.46061        -0.000329      0.000396     -0.001062
     -1.78514      1.14852      7.33073        -0.001280      0.000773      0.000802
     -0.92549      1.82224      4.89413        -0.002772     -0.000036     -0.000029
     -0.77747      3.50658      6.93927         0.000888      0.000064     -0.000418
     -0.78927     -1.31506      7.79437        -0.001443      0.000340     -0.001399
     -0.57411     -1.02666     11.86921        -0.001573     -0.000523      0.001296
     -0.17078     -4.41872      4.72784         0.016220      0.004928     -0.006804
      0.64390     -3.50183      7.71284        -0.001373      0.000031     -0.000384
      0.79294      5.61038      6.63843        -0.002062      0.002010     -0.000643
      0.76309      1.13014      2.91807        -0.001232     -0.000990      0.001903
      0.87251     -1.82180      9.80900        -0.003459     -0.000184     -0.000005
      0.84712      1.40611      6.88294        -0.001609     -0.001234     -0.001226
      1.43046     -4.96288      9.80228        -0.002784     -0.000486     -0.000317
      1.88943     -1.21484      7.45958        -0.001068     -0.000246      0.001078
      1.79593     -0.40072      4.86386         0.002305     -0.001093      0.000419
     -2.12448      1.10178     12.19243         0.000033      0.000834     -0.000314
      2.03993     -1.32570     12.14927        -0.000789     -0.000772     -0.000969
     -1.79705      5.87173      7.25262        -0.002118     -0.001455      0.000262
      3.35223      1.15369      3.35265        -0.000749     -0.001061     -0.002403
      3.65150      0.89047      6.63008        -0.000869     -0.000424      0.001856
      4.47705      3.40506      6.93836        -0.001348     -0.000277      0.000215
     -4.66211     -1.82346      8.16485        -0.001967     -0.000234     -0.000034
     -1.92778     -0.22804      8.19202        -0.001810      0.000397      0.000130
     -1.91302     -0.27680     11.34467        -0.001274      0.000660      0.000162
     -0.71073      5.03868      6.39132        -0.002451      0.000162     -0.000739
     -0.60202      1.92966      6.48694        -0.002554     -0.000107     -0.000503
     -0.56479      1.96622      3.31427        -0.001941     -0.000140      0.000509
      0.68109     -1.93063      8.20285        -0.003539     -0.000217     -0.000377
      0.71287     -1.92611     11.41126        -0.003017     -0.000534      0.000277
      0.82100     -5.01042      8.30428        -0.002383     -0.000100     -0.001554
      2.01954      0.23052      3.39272        -0.001092     -0.001748     -0.000087
      4.87759      1.87715      6.46741        -0.002320     -0.000311      0.000193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90288628 eV

  ML energy  without entropy=     -320.90288628  ML energy(sigma->0) =     -320.90288628

      MLFF:  cpu time      0.0104: real time      0.0132
     LOOP+:  cpu time      0.0104: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.80007710 E(eV): -.32090289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2099  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34660   -14.13765   -13.95802     0.72353    -0.54059    -0.82350
  in kB     -28.56879   -28.15271   -27.79500     1.44079    -1.07649    -1.63986
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.568     -28.153     -27.795       1.441      -1.076      -1.640
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07533      0.22760      6.51356        -0.001057     -0.001051      0.001107
      0.83828     -3.88713      4.83509         0.012984      0.001293     -0.001318
      2.02724     -3.18190      4.89527         0.012984      0.000692      0.004451
      1.80689     -2.02950      4.88045         0.002706      0.000187      0.000444
     -1.36191      3.44291      8.88283         0.004472      0.000134      0.001979
      2.53524     -3.42888      5.84062         0.001891      0.000606      0.001949
     -1.12293      5.14728      4.83070        -0.002141     -0.000212     -0.000253
     -4.24518     -3.35732      7.81878        -0.000089     -0.000103      0.000655
     -3.40003     -0.83943      7.89521        -0.001322      0.000480      0.001049
     -1.79596      0.17889      9.77770         0.001174     -0.000441      0.000053
     -1.80413      1.37915      2.46058        -0.000323      0.000390     -0.001062
     -1.78518      1.14854      7.33075        -0.001270      0.000769      0.000804
     -0.92557      1.82224      4.89413        -0.002769     -0.000043     -0.000029
     -0.77743      3.50659      6.93926         0.000876      0.000064     -0.000422
     -0.78932     -1.31505      7.79432        -0.001434      0.000336     -0.001398
     -0.57416     -1.02668     11.86925        -0.001565     -0.000525      0.001295
     -0.17024     -4.41857      4.72763         0.016135      0.004921     -0.006787
      0.64385     -3.50183      7.71283        -0.001360      0.000031     -0.000386
      0.79287      5.61045      6.63841        -0.002052      0.001996     -0.000636
      0.76305      1.13011      2.91813        -0.001226     -0.000985      0.001901
      0.87239     -1.82180      9.80900        -0.003450     -0.000188     -0.000004
      0.84707      1.40607      6.88291        -0.001600     -0.001222     -0.001228
      1.43037     -4.96290      9.80227        -0.002771     -0.000481     -0.000318
      1.88940     -1.21485      7.45961        -0.001062     -0.000238      0.001079
      1.79600     -0.40075      4.86388         0.002298     -0.001089      0.000420
     -2.12448      1.10181     12.19242         0.000032      0.000826     -0.000314
      2.03990     -1.32573     12.14924        -0.000783     -0.000769     -0.000968
     -1.79712      5.87168      7.25263        -0.002107     -0.001447      0.000263
      3.35221      1.15365      3.35257        -0.000746     -0.001052     -0.002391
      3.65147      0.89045      6.63014        -0.000862     -0.000422      0.001848
      4.47700      3.40505      6.93837        -0.001337     -0.000278      0.000218
     -4.66215     -1.82347      8.16485        -0.001958     -0.000231     -0.000033
     -1.92781     -0.22804      8.19202        -0.001799      0.000388      0.000130
     -1.91304     -0.27678     11.34467        -0.001268      0.000648      0.000165
     -0.71078      5.03868      6.39131        -0.002442      0.000163     -0.000735
     -0.60206      1.92966      6.48693        -0.002546     -0.000105     -0.000504
     -0.56483      1.96622      3.31427        -0.001936     -0.000143      0.000512
      0.68102     -1.93063      8.20284        -0.003521     -0.000217     -0.000375
      0.71282     -1.92612     11.41127        -0.003002     -0.000535      0.000279
      0.82095     -5.01042      8.30425        -0.002369     -0.000099     -0.001551
      2.01952      0.23049      3.39272        -0.001083     -0.001737     -0.000081
      4.87754      1.87714      6.46741        -0.002305     -0.000311      0.000191
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90292511 eV

  ML energy  without entropy=     -320.90292511  ML energy(sigma->0) =     -320.90292511

      MLFF:  cpu time      0.0104: real time      0.0142
     LOOP+:  cpu time      0.0104: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.80164126 E(eV): -.32090293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2100  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34673   -14.13743   -13.95872     0.72356    -0.54014    -0.82373
  in kB     -28.56906   -28.15227   -27.79639     1.44085    -1.07559    -1.64032
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.569     -28.152     -27.796       1.441      -1.076      -1.640
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07531      0.22758      6.51358        -0.001051     -0.001041      0.001104
      0.83886     -3.88708      4.83504         0.012919      0.001296     -0.001321
      2.02781     -3.18187      4.89547         0.012917      0.000692      0.004429
      1.80737     -2.02946      4.88053         0.002694      0.000187      0.000441
     -1.36112      3.44293      8.88318         0.004451      0.000134      0.001970
      2.53558     -3.42878      5.84097         0.001879      0.000604      0.001939
     -1.12300      5.14727      4.83069        -0.002131     -0.000201     -0.000252
     -4.24518     -3.35733      7.81880        -0.000091     -0.000103      0.000660
     -3.40008     -0.83942      7.89525        -0.001314      0.000476      0.001041
     -1.79592      0.17888      9.77771         0.001170     -0.000449      0.000055
     -1.80414      1.37916      2.46055        -0.000317      0.000385     -0.001062
     -1.78523      1.14857      7.33077        -0.001261      0.000765      0.000806
     -0.92566      1.82224      4.89413        -0.002766     -0.000049     -0.000029
     -0.77740      3.50659      6.93924         0.000864      0.000063     -0.000425
     -0.78937     -1.31504      7.79428        -0.001426      0.000332     -0.001396
     -0.57421     -1.02669     11.86929        -0.001557     -0.000526      0.001294
     -0.16970     -4.41841      4.72741         0.016050      0.004914     -0.006769
      0.64380     -3.50183      7.71282        -0.001347      0.000031     -0.000388
      0.79280      5.61052      6.63839        -0.002042      0.001981     -0.000629
      0.76301      1.13007      2.91819        -0.001219     -0.000979      0.001899
      0.87228     -1.82181      9.80900        -0.003440     -0.000192     -0.000003
      0.84702      1.40603      6.88287        -0.001590     -0.001210     -0.001230
      1.43027     -4.96292      9.80226        -0.002757     -0.000477     -0.000318
      1.88936     -1.21486      7.45964        -0.001056     -0.000231      0.001080
      1.79608     -0.40079      4.86389         0.002292     -0.001085      0.000420
     -2.12448      1.10184     12.19241         0.000032      0.000819     -0.000313
      2.03988     -1.32575     12.14921        -0.000777     -0.000766     -0.000966
     -1.79719      5.87163      7.25264        -0.002096     -0.001438      0.000264
      3.35218      1.15362      3.35249        -0.000742     -0.001043     -0.002380
      3.65144      0.89044      6.63020        -0.000856     -0.000420      0.001839
      4.47696      3.40505      6.93837        -0.001326     -0.000279      0.000221
     -4.66219     -1.82347      8.16485        -0.001948     -0.000228     -0.000032
     -1.92785     -0.22803      8.19202        -0.001787      0.000379      0.000130
     -1.91307     -0.27677     11.34467        -0.001261      0.000635      0.000167
     -0.71082      5.03869      6.39129        -0.002433      0.000165     -0.000732
     -0.60211      1.92966      6.48692        -0.002538     -0.000104     -0.000504
     -0.56486      1.96621      3.31428        -0.001930     -0.000146      0.000515
      0.68096     -1.93064      8.20284        -0.003502     -0.000216     -0.000374
      0.71276     -1.92613     11.41127        -0.002987     -0.000537      0.000280
      0.82091     -5.01042      8.30422        -0.002354     -0.000097     -0.001547
      2.01950      0.23046      3.39272        -0.001074     -0.001727     -0.000075
      4.87750      1.87714      6.46742        -0.002290     -0.000312      0.000188
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90296374 eV

  ML energy  without entropy=     -320.90296374  ML energy(sigma->0) =     -320.90296374

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.80320511 E(eV): -.32090296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2101  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34687   -14.13721   -13.95941     0.72360    -0.53969    -0.82396
  in kB     -28.56933   -28.15184   -27.79778     1.44092    -1.07470    -1.64078
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.569     -28.152     -27.798       1.441      -1.075      -1.641
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07529      0.22755      6.51360        -0.001044     -0.001032      0.001102
      0.83944     -3.88703      4.83499         0.012854      0.001298     -0.001323
      2.02839     -3.18184      4.89567         0.012851      0.000693      0.004407
      1.80785     -2.02943      4.88061         0.002681      0.000187      0.000438
     -1.36033      3.44295      8.88352         0.004431      0.000133      0.001960
      2.53592     -3.42867      5.84131         0.001867      0.000602      0.001930
     -1.12307      5.14726      4.83068        -0.002122     -0.000191     -0.000250
     -4.24518     -3.35733      7.81882        -0.000093     -0.000104      0.000664
     -3.40012     -0.83940      7.89528        -0.001306      0.000471      0.001033
     -1.79588      0.17887      9.77771         0.001166     -0.000457      0.000056
     -1.80415      1.37918      2.46051        -0.000311      0.000379     -0.001062
     -1.78527      1.14859      7.33080        -0.001251      0.000762      0.000807
     -0.92575      1.82224      4.89412        -0.002764     -0.000055     -0.000030
     -0.77737      3.50659      6.93923         0.000852      0.000063     -0.000428
     -0.78942     -1.31503      7.79423        -0.001418      0.000327     -0.001394
     -0.57427     -1.02671     11.86934        -0.001549     -0.000527      0.001292
     -0.16916     -4.41825      4.72719         0.015966      0.004908     -0.006752
      0.64375     -3.50183      7.71280        -0.001334      0.000032     -0.000390
      0.79273      5.61058      6.63837        -0.002032      0.001967     -0.000622
      0.76297      1.13004      2.91825        -0.001213     -0.000974      0.001897
      0.87217     -1.82181      9.80900        -0.003430     -0.000195     -0.000002
      0.84696      1.40599      6.88283        -0.001580     -0.001198     -0.001232
      1.43018     -4.96293      9.80225        -0.002744     -0.000472     -0.000318
      1.88932     -1.21487      7.45968        -0.001050     -0.000224      0.001082
      1.79615     -0.40082      4.86390         0.002285     -0.001081      0.000421
     -2.12448      1.10186     12.19240         0.000031      0.000811     -0.000312
      2.03985     -1.32578     12.14918        -0.000771     -0.000763     -0.000965
     -1.79726      5.87158      7.25264        -0.002084     -0.001429      0.000266
      3.35216      1.15358      3.35241        -0.000739     -0.001034     -0.002368
      3.65141      0.89042      6.63026        -0.000850     -0.000419      0.001831
      4.47691      3.40504      6.93838        -0.001316     -0.000280      0.000224
     -4.66223     -1.82348      8.16485        -0.001939     -0.000225     -0.000031
     -1.92788     -0.22802      8.19203        -0.001776      0.000371      0.000130
     -1.91309     -0.27676     11.34468        -0.001254      0.000623      0.000170
     -0.71087      5.03869      6.39128        -0.002424      0.000166     -0.000728
     -0.60216      1.92965      6.48691        -0.002530     -0.000103     -0.000504
     -0.56490      1.96621      3.31429        -0.001925     -0.000149      0.000517
      0.68089     -1.93064      8.20283        -0.003484     -0.000216     -0.000373
      0.71270     -1.92614     11.41127        -0.002973     -0.000539      0.000282
      0.82086     -5.01042      8.30420        -0.002340     -0.000096     -0.001543
      2.01948      0.23042      3.39271        -0.001065     -0.001716     -0.000069
      4.87745      1.87713      6.46742        -0.002274     -0.000312      0.000186
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90300218 eV

  ML energy  without entropy=     -320.90300218  ML energy(sigma->0) =     -320.90300218

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.80476866 E(eV): -.32090300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2102  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34700   -14.13700   -13.96011     0.72363    -0.53924    -0.82419
  in kB     -28.56960   -28.15140   -27.79917     1.44098    -1.07381    -1.64123
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.569     -28.151     -27.799       1.441      -1.074      -1.641
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07527      0.22753      6.51363        -0.001037     -0.001022      0.001100
      0.84001     -3.88697      4.83493         0.012787      0.001299     -0.001326
      2.02896     -3.18181      4.89587         0.012784      0.000693      0.004385
      1.80833     -2.02940      4.88069         0.002669      0.000187      0.000435
     -1.35954      3.44297      8.88387         0.004411      0.000132      0.001951
      2.53626     -3.42857      5.84166         0.001855      0.000600      0.001921
     -1.12315      5.14725      4.83067        -0.002112     -0.000181     -0.000249
     -4.24518     -3.35733      7.81884        -0.000095     -0.000105      0.000669
     -3.40017     -0.83938      7.89532        -0.001298      0.000467      0.001025
     -1.79584      0.17886      9.77771         0.001162     -0.000465      0.000057
     -1.80417      1.37919      2.46048        -0.000305      0.000374     -0.001062
     -1.78531      1.14862      7.33082        -0.001241      0.000758      0.000809
     -0.92584      1.82224      4.89412        -0.002761     -0.000062     -0.000030
     -0.77734      3.50659      6.93922         0.000841      0.000062     -0.000432
     -0.78946     -1.31502      7.79419        -0.001410      0.000323     -0.001392
     -0.57432     -1.02673     11.86938        -0.001541     -0.000528      0.001291
     -0.16862     -4.41809      4.72697         0.015883      0.004902     -0.006734
      0.64371     -3.50183      7.71279        -0.001321      0.000032     -0.000392
      0.79267      5.61065      6.63834        -0.002021      0.001952     -0.000615
      0.76293      1.13001      2.91831        -0.001206     -0.000969      0.001895
      0.87206     -1.82182      9.80900        -0.003420     -0.000199     -0.000002
      0.84691      1.40594      6.88279        -0.001571     -0.001187     -0.001234
      1.43009     -4.96295      9.80224        -0.002730     -0.000468     -0.000318
      1.88929     -1.21488      7.45971        -0.001044     -0.000217      0.001083
      1.79623     -0.40086      4.86392         0.002278     -0.001077      0.000422
     -2.12448      1.10189     12.19239         0.000030      0.000803     -0.000311
      2.03982     -1.32580     12.14915        -0.000765     -0.000760     -0.000963
     -1.79733      5.87153      7.25265        -0.002073     -0.001421      0.000267
      3.35213      1.15354      3.35233        -0.000735     -0.001026     -0.002357
      3.65138      0.89041      6.63032        -0.000843     -0.000417      0.001823
      4.47686      3.40503      6.93838        -0.001305     -0.000281      0.000228
     -4.66226     -1.82348      8.16485        -0.001930     -0.000222     -0.000029
     -1.92792     -0.22801      8.19203        -0.001764      0.000362      0.000129
     -1.91312     -0.27674     11.34468        -0.001247      0.000611      0.000173
     -0.71092      5.03869      6.39126        -0.002415      0.000167     -0.000724
     -0.60221      1.92965      6.48690        -0.002523     -0.000102     -0.000504
     -0.56493      1.96621      3.31430        -0.001919     -0.000152      0.000520
      0.68082     -1.93064      8.20282        -0.003466     -0.000216     -0.000371
      0.71265     -1.92615     11.41128        -0.002958     -0.000540      0.000283
      0.82082     -5.01042      8.30417        -0.002326     -0.000094     -0.001539
      2.01946      0.23039      3.39271        -0.001057     -0.001705     -0.000064
      4.87741      1.87713      6.46742        -0.002259     -0.000312      0.000184
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90304043 eV

  ML energy  without entropy=     -320.90304043  ML energy(sigma->0) =     -320.90304043

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.80633190 E(eV): -.32090304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2103  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34714   -14.13678   -13.96081     0.72366    -0.53879    -0.82442
  in kB     -28.56987   -28.15097   -27.80057     1.44105    -1.07292    -1.64168
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.570     -28.151     -27.801       1.441      -1.073      -1.642
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07525      0.22751      6.51365        -0.001030     -0.001013      0.001098
      0.84059     -3.88692      4.83488         0.012720      0.001301     -0.001328
      2.02954     -3.18178      4.89607         0.012719      0.000694      0.004362
      1.80881     -2.02937      4.88077         0.002656      0.000188      0.000432
     -1.35875      3.44300      8.88422         0.004391      0.000132      0.001942
      2.53660     -3.42846      5.84201         0.001844      0.000598      0.001912
     -1.12322      5.14724      4.83066        -0.002102     -0.000170     -0.000248
     -4.24519     -3.35733      7.81886        -0.000096     -0.000105      0.000673
     -3.40021     -0.83937      7.89535        -0.001290      0.000462      0.001017
     -1.79580      0.17885      9.77771         0.001158     -0.000472      0.000058
     -1.80418      1.37921      2.46045        -0.000300      0.000369     -0.001062
     -1.78536      1.14865      7.33085        -0.001231      0.000753      0.000810
     -0.92593      1.82224      4.89412        -0.002758     -0.000068     -0.000030
     -0.77731      3.50659      6.93921         0.000829      0.000062     -0.000435
     -0.78951     -1.31500      7.79414        -0.001402      0.000319     -0.001390
     -0.57437     -1.02674     11.86942        -0.001533     -0.000529      0.001289
     -0.16808     -4.41793      4.72675         0.015801      0.004896     -0.006716
      0.64366     -3.50183      7.71278        -0.001308      0.000032     -0.000394
      0.79260      5.61072      6.63832        -0.002011      0.001938     -0.000609
      0.76289      1.12998      2.91837        -0.001200     -0.000963      0.001893
      0.87194     -1.82182      9.80900        -0.003411     -0.000203     -0.000001
      0.84686      1.40590      6.88275        -0.001561     -0.001175     -0.001236
      1.43000     -4.96297      9.80223        -0.002717     -0.000463     -0.000318
      1.88925     -1.21489      7.45974        -0.001038     -0.000210      0.001084
      1.79630     -0.40089      4.86393         0.002272     -0.001073      0.000422
     -2.12448      1.10192     12.19238         0.000030      0.000796     -0.000310
      2.03980     -1.32583     12.14911        -0.000760     -0.000757     -0.000962
     -1.79740      5.87148      7.25266        -0.002062     -0.001412      0.000268
      3.35211      1.15351      3.35226        -0.000732     -0.001017     -0.002345
      3.65135      0.89040      6.63038        -0.000837     -0.000415      0.001814
      4.47682      3.40502      6.93839        -0.001294     -0.000281      0.000231
     -4.66230     -1.82349      8.16484        -0.001920     -0.000219     -0.000028
     -1.92795     -0.22800      8.19203        -0.001753      0.000354      0.000129
     -1.91314     -0.27673     11.34468        -0.001241      0.000599      0.000176
     -0.71096      5.03869      6.39125        -0.002406      0.000168     -0.000720
     -0.60225      1.92965      6.48689        -0.002516     -0.000101     -0.000503
     -0.56497      1.96621      3.31431        -0.001914     -0.000155      0.000522
      0.68076     -1.93065      8.20282        -0.003447     -0.000216     -0.000370
      0.71259     -1.92616     11.41128        -0.002944     -0.000542      0.000284
      0.82077     -5.01043      8.30414        -0.002312     -0.000092     -0.001536
      2.01944      0.23036      3.39271        -0.001048     -0.001695     -0.000058
      4.87737      1.87712      6.46743        -0.002244     -0.000312      0.000181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90307848 eV

  ML energy  without entropy=     -320.90307848  ML energy(sigma->0) =     -320.90307848

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.80789484 E(eV): -.32090308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2104  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34727   -14.13656   -13.96152     0.72370    -0.53835    -0.82464
  in kB     -28.57014   -28.15053   -27.80197     1.44112    -1.07203    -1.64213
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.570     -28.151     -27.802       1.441      -1.072      -1.642
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07523      0.22749      6.51367        -0.001024     -0.001004      0.001096
      0.84116     -3.88686      4.83482         0.012653      0.001302     -0.001330
      2.03011     -3.18175      4.89626         0.012654      0.000694      0.004338
      1.80929     -2.02934      4.88085         0.002643      0.000188      0.000430
     -1.35796      3.44302      8.88457         0.004370      0.000132      0.001934
      2.53694     -3.42835      5.84235         0.001832      0.000596      0.001903
     -1.12329      5.14723      4.83065        -0.002092     -0.000160     -0.000247
     -4.24519     -3.35734      7.81888        -0.000098     -0.000106      0.000677
     -3.40025     -0.83935      7.89539        -0.001282      0.000458      0.001009
     -1.79577      0.17883      9.77771         0.001154     -0.000480      0.000059
     -1.80419      1.37922      2.46041        -0.000294      0.000363     -0.001062
     -1.78540      1.14867      7.33087        -0.001221      0.000749      0.000811
     -0.92602      1.82224      4.89412        -0.002755     -0.000074     -0.000030
     -0.77728      3.50660      6.93919         0.000818      0.000062     -0.000438
     -0.78956     -1.31499      7.79410        -0.001394      0.000314     -0.001388
     -0.57442     -1.02676     11.86946        -0.001525     -0.000530      0.001288
     -0.16755     -4.41777      4.72652         0.015718      0.004890     -0.006698
      0.64361     -3.50183      7.71277        -0.001295      0.000033     -0.000396
      0.79253      5.61079      6.63830        -0.002001      0.001924     -0.000602
      0.76285      1.12994      2.91843        -0.001194     -0.000958      0.001891
      0.87183     -1.82183      9.80900        -0.003401     -0.000207      0.000000
      0.84680      1.40586      6.88271        -0.001552     -0.001163     -0.001238
      1.42991     -4.96298      9.80222        -0.002704     -0.000459     -0.000318
      1.88922     -1.21490      7.45978        -0.001032     -0.000203      0.001085
      1.79638     -0.40093      4.86394         0.002265     -0.001069      0.000423
     -2.12447      1.10195     12.19237         0.000029      0.000788     -0.000309
      2.03977     -1.32585     12.14908        -0.000754     -0.000754     -0.000960
     -1.79747      5.87143      7.25267        -0.002051     -0.001403      0.000269
      3.35208      1.15347      3.35218        -0.000728     -0.001008     -0.002334
      3.65132      0.89038      6.63045        -0.000830     -0.000414      0.001806
      4.47677      3.40501      6.93840        -0.001284     -0.000282      0.000234
     -4.66234     -1.82349      8.16484        -0.001911     -0.000217     -0.000027
     -1.92799     -0.22799      8.19203        -0.001741      0.000346      0.000129
     -1.91316     -0.27671     11.34468        -0.001234      0.000588      0.000179
     -0.71101      5.03870      6.39124        -0.002397      0.000169     -0.000716
     -0.60230      1.92965      6.48689        -0.002508     -0.000100     -0.000502
     -0.56501      1.96621      3.31432        -0.001908     -0.000158      0.000523
      0.68069     -1.93065      8.20281        -0.003429     -0.000216     -0.000369
      0.71253     -1.92617     11.41129        -0.002929     -0.000544      0.000286
      0.82073     -5.01043      8.30411        -0.002298     -0.000091     -0.001532
      2.01942      0.23032      3.39271        -0.001040     -0.001684     -0.000053
      4.87732      1.87711      6.46743        -0.002229     -0.000313      0.000178
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90311635 eV

  ML energy  without entropy=     -320.90311635  ML energy(sigma->0) =     -320.90311635

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.80945748 E(eV): -.32090312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2105  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34741   -14.13634   -13.96222     0.72374    -0.53790    -0.82486
  in kB     -28.57040   -28.15010   -27.80337     1.44120    -1.07114    -1.64257
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.570     -28.150     -27.803       1.441      -1.071      -1.643
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07520      0.22747      6.51369        -0.001017     -0.000994      0.001093
      0.84174     -3.88681      4.83477         0.012588      0.001305     -0.001331
      2.03069     -3.18172      4.89646         0.012590      0.000694      0.004314
      1.80977     -2.02931      4.88093         0.002630      0.000188      0.000427
     -1.35717      3.44304      8.88492         0.004349      0.000132      0.001927
      2.53728     -3.42825      5.84270         0.001820      0.000594      0.001894
     -1.12336      5.14722      4.83065        -0.002082     -0.000150     -0.000245
     -4.24519     -3.35734      7.81890        -0.000100     -0.000106      0.000682
     -3.40030     -0.83933      7.89542        -0.001274      0.000453      0.001001
     -1.79573      0.17882      9.77771         0.001150     -0.000488      0.000060
     -1.80420      1.37923      2.46038        -0.000289      0.000358     -0.001063
     -1.78544      1.14870      7.33090        -0.001211      0.000745      0.000813
     -0.92611      1.82224      4.89412        -0.002752     -0.000081     -0.000029
     -0.77725      3.50660      6.93918         0.000806      0.000061     -0.000442
     -0.78961     -1.31498      7.79405        -0.001386      0.000310     -0.001386
     -0.57447     -1.02678     11.86950        -0.001518     -0.000531      0.001286
     -0.16701     -4.41761      4.72630         0.015634      0.004883     -0.006681
      0.64357     -3.50183      7.71276        -0.001282      0.000033     -0.000397
      0.79246      5.61085      6.63828        -0.001991      0.001909     -0.000595
      0.76281      1.12991      2.91849        -0.001187     -0.000952      0.001889
      0.87172     -1.82183      9.80900        -0.003391     -0.000210      0.000001
      0.84675      1.40582      6.88268        -0.001543     -0.001151     -0.001240
      1.42981     -4.96300      9.80221        -0.002690     -0.000455     -0.000317
      1.88918     -1.21491      7.45981        -0.001026     -0.000197      0.001086
      1.79645     -0.40097      4.86396         0.002258     -0.001064      0.000423
     -2.12447      1.10198     12.19236         0.000028      0.000781     -0.000308
      2.03974     -1.32588     12.14905        -0.000748     -0.000751     -0.000959
     -1.79754      5.87138      7.25268        -0.002040     -0.001395      0.000271
      3.35206      1.15344      3.35210        -0.000725     -0.000999     -0.002322
      3.65129      0.89037      6.63051        -0.000824     -0.000412      0.001797
      4.47673      3.40500      6.93840        -0.001273     -0.000283      0.000237
     -4.66237     -1.82349      8.16484        -0.001902     -0.000214     -0.000026
     -1.92802     -0.22799      8.19204        -0.001730      0.000338      0.000128
     -1.91319     -0.27670     11.34469        -0.001227      0.000576      0.000182
     -0.71105      5.03870      6.39122        -0.002388      0.000170     -0.000713
     -0.60235      1.92965      6.48688        -0.002501     -0.000100     -0.000502
     -0.56504      1.96620      3.31433        -0.001902     -0.000161      0.000525
      0.68062     -1.93066      8.20280        -0.003410     -0.000216     -0.000367
      0.71248     -1.92617     11.41129        -0.002914     -0.000545      0.000287
      0.82068     -5.01043      8.30408        -0.002284     -0.000089     -0.001528
      2.01940      0.23029      3.39270        -0.001031     -0.001674     -0.000047
      4.87728      1.87711      6.46743        -0.002214     -0.000313      0.000176
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90315403 eV

  ML energy  without entropy=     -320.90315403  ML energy(sigma->0) =     -320.90315403

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.81101981 E(eV): -.32090315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2106  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34753   -14.13609   -13.96284     0.72376    -0.53741    -0.82511
  in kB     -28.57065   -28.14959   -27.80461     1.44125    -1.07015    -1.64306
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.570     -28.150     -27.805       1.441      -1.070      -1.643
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07518      0.22745      6.51371        -0.001010     -0.000985      0.001091
      0.84231     -3.88675      4.83471         0.012523      0.001308     -0.001332
      2.03126     -3.18169      4.89666         0.012526      0.000694      0.004290
      1.81025     -2.02928      4.88101         0.002618      0.000189      0.000424
     -1.35638      3.44307      8.88527         0.004327      0.000131      0.001919
      2.53761     -3.42814      5.84304         0.001809      0.000592      0.001885
     -1.12343      5.14721      4.83064        -0.002072     -0.000139     -0.000244
     -4.24519     -3.35734      7.81892        -0.000102     -0.000106      0.000686
     -3.40034     -0.83932      7.89546        -0.001266      0.000449      0.000993
     -1.79569      0.17881      9.77771         0.001146     -0.000495      0.000061
     -1.80421      1.37925      2.46034        -0.000283      0.000352     -0.001063
     -1.78548      1.14872      7.33092        -0.001202      0.000740      0.000815
     -0.92620      1.82224      4.89412        -0.002749     -0.000087     -0.000029
     -0.77722      3.50660      6.93917         0.000795      0.000061     -0.000445
     -0.78966     -1.31497      7.79401        -0.001378      0.000306     -0.001384
     -0.57453     -1.02679     11.86954        -0.001510     -0.000532      0.001285
     -0.16647     -4.41745      4.72608         0.015553      0.004867     -0.006676
      0.64352     -3.50183      7.71275        -0.001270      0.000034     -0.000399
      0.79239      5.61092      6.63826        -0.001981      0.001895     -0.000589
      0.76277      1.12988      2.91855        -0.001181     -0.000947      0.001887
      0.87161     -1.82184      9.80900        -0.003381     -0.000214      0.000002
      0.84669      1.40578      6.88264        -0.001534     -0.001139     -0.001242
      1.42972     -4.96302      9.80220        -0.002677     -0.000451     -0.000317
      1.88915     -1.21492      7.45985        -0.001020     -0.000190      0.001087
      1.79653     -0.40100      4.86397         0.002252     -0.001060      0.000424
     -2.12447      1.10201     12.19235         0.000028      0.000773     -0.000307
      2.03972     -1.32590     12.14902        -0.000743     -0.000747     -0.000957
     -1.79761      5.87134      7.25268        -0.002029     -0.001387      0.000272
      3.35203      1.15340      3.35202        -0.000721     -0.000991     -0.002311
      3.65126      0.89035      6.63057        -0.000818     -0.000410      0.001789
      4.47668      3.40499      6.93841        -0.001263     -0.000284      0.000240
     -4.66241     -1.82350      8.16484        -0.001893     -0.000212     -0.000025
     -1.92806     -0.22798      8.19204        -0.001718      0.000330      0.000128
     -1.91321     -0.27669     11.34469        -0.001224      0.000572      0.000198
     -0.71110      5.03870      6.39121        -0.002379      0.000171     -0.000709
     -0.60240      1.92964      6.48687        -0.002493     -0.000099     -0.000501
     -0.56508      1.96620      3.31434        -0.001897     -0.000164      0.000526
      0.68056     -1.93066      8.20279        -0.003392     -0.000215     -0.000366
      0.71242     -1.92618     11.41130        -0.002900     -0.000547      0.000288
      0.82064     -5.01043      8.30405        -0.002270     -0.000088     -0.001525
      2.01937      0.23026      3.39270        -0.001023     -0.001663     -0.000042
      4.87723      1.87710      6.46744        -0.002198     -0.000314      0.000173
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90319153 eV

  ML energy  without entropy=     -320.90319153  ML energy(sigma->0) =     -320.90319153

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.81258184 E(eV): -.32090319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2107  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34767   -14.13587   -13.96355     0.72380    -0.53696    -0.82533
  in kB     -28.57092   -28.14916   -27.80602     1.44133    -1.06927    -1.64350
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.571     -28.149     -27.806       1.441      -1.069      -1.643
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07516      0.22743      6.51373        -0.001004     -0.000976      0.001089
      0.84289     -3.88670      4.83465         0.012458      0.001310     -0.001333
      2.03184     -3.18166      4.89686         0.012463      0.000694      0.004266
      1.81073     -2.02924      4.88109         0.002605      0.000189      0.000421
     -1.35558      3.44309      8.88562         0.004306      0.000131      0.001912
      2.53795     -3.42803      5.84339         0.001797      0.000590      0.001875
     -1.12350      5.14721      4.83063        -0.002062     -0.000129     -0.000242
     -4.24520     -3.35735      7.81894        -0.000104     -0.000107      0.000690
     -3.40039     -0.83930      7.89549        -0.001258      0.000444      0.000985
     -1.79565      0.17880      9.77772         0.001142     -0.000502      0.000062
     -1.80422      1.37926      2.46031        -0.000277      0.000347     -0.001063
     -1.78553      1.14875      7.33095        -0.001192      0.000736      0.000816
     -0.92629      1.82224      4.89412        -0.002746     -0.000093     -0.000028
     -0.77719      3.50660      6.93916         0.000783      0.000061     -0.000448
     -0.78970     -1.31496      7.79396        -0.001371      0.000302     -0.001382
     -0.57458     -1.02681     11.86959        -0.001502     -0.000533      0.001283
     -0.16594     -4.41729      4.72586         0.015469      0.004860     -0.006658
      0.64347     -3.50183      7.71273        -0.001257      0.000034     -0.000401
      0.79232      5.61099      6.63823        -0.001971      0.001881     -0.000582
      0.76273      1.12984      2.91862        -0.001174     -0.000942      0.001884
      0.87149     -1.82184      9.80900        -0.003371     -0.000218      0.000003
      0.84664      1.40573      6.88260        -0.001525     -0.001127     -0.001243
      1.42963     -4.96303      9.80219        -0.002664     -0.000446     -0.000317
      1.88911     -1.21493      7.45988        -0.001014     -0.000183      0.001088
      1.79661     -0.40104      4.86398         0.002245     -0.001056      0.000424
     -2.12447      1.10203     12.19234         0.000027      0.000766     -0.000306
      2.03969     -1.32593     12.14899        -0.000737     -0.000744     -0.000956
     -1.79768      5.87129      7.25269        -0.002019     -0.001378      0.000273
      3.35201      1.15337      3.35194        -0.000718     -0.000982     -0.002299
      3.65123      0.89034      6.63063        -0.000811     -0.000408      0.001780
      4.47664      3.40499      6.93841        -0.001252     -0.000285      0.000243
     -4.66245     -1.82350      8.16484        -0.001884     -0.000209     -0.000024
     -1.92809     -0.22797      8.19204        -0.001707      0.000322      0.000127
     -1.91324     -0.27668     11.34469        -0.001217      0.000560      0.000200
     -0.71114      5.03871      6.39119        -0.002369      0.000172     -0.000705
     -0.60244      1.92964      6.48686        -0.002486     -0.000098     -0.000500
     -0.56511      1.96620      3.31435        -0.001891     -0.000167      0.000528
      0.68049     -1.93066      8.20279        -0.003373     -0.000215     -0.000365
      0.71236     -1.92619     11.41130        -0.002885     -0.000548      0.000289
      0.82059     -5.01043      8.30402        -0.002256     -0.000087     -0.001521
      2.01935      0.23022      3.39270        -0.001015     -0.001653     -0.000036
      4.87719      1.87710      6.46744        -0.002183     -0.000314      0.000171
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90322883 eV

  ML energy  without entropy=     -320.90322883  ML energy(sigma->0) =     -320.90322883

      MLFF:  cpu time      0.0108: real time      0.0137
     LOOP+:  cpu time      0.0108: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.81414357 E(eV): -.32090323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2108  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34780   -14.13565   -13.96426     0.72384    -0.53652    -0.82555
  in kB     -28.57118   -28.14872   -27.80743     1.44141    -1.06838    -1.64393
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.571     -28.149     -27.807       1.441      -1.068      -1.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07514      0.22741      6.51375        -0.000997     -0.000967      0.001086
      0.84346     -3.88664      4.83460         0.012391      0.001312     -0.001335
      2.03241     -3.18163      4.89705         0.012399      0.000694      0.004243
      1.81121     -2.02921      4.88117         0.002592      0.000190      0.000419
     -1.35479      3.44311      8.88597         0.004285      0.000131      0.001903
      2.53829     -3.42793      5.84373         0.001785      0.000588      0.001866
     -1.12357      5.14720      4.83062        -0.002052     -0.000119     -0.000241
     -4.24520     -3.35735      7.81896        -0.000106     -0.000107      0.000694
     -3.40043     -0.83929      7.89553        -0.001250      0.000440      0.000976
     -1.79561      0.17878      9.77772         0.001138     -0.000510      0.000063
     -1.80424      1.37927      2.46028        -0.000272      0.000342     -0.001063
     -1.78557      1.14877      7.33098        -0.001183      0.000731      0.000818
     -0.92638      1.82224      4.89412        -0.002742     -0.000100     -0.000027
     -0.77716      3.50660      6.93914         0.000772      0.000061     -0.000451
     -0.78975     -1.31495      7.79392        -0.001363      0.000298     -0.001380
     -0.57463     -1.02683     11.86963        -0.001494     -0.000534      0.001281
     -0.16540     -4.41713      4.72563         0.015387      0.004854     -0.006640
      0.64343     -3.50183      7.71272        -0.001244      0.000034     -0.000403
      0.79226      5.61105      6.63821        -0.001961      0.001867     -0.000575
      0.76269      1.12981      2.91868        -0.001167     -0.000936      0.001882
      0.87138     -1.82185      9.80900        -0.003360     -0.000221      0.000003
      0.84659      1.40569      6.88256        -0.001516     -0.001115     -0.001245
      1.42954     -4.96305      9.80218        -0.002651     -0.000442     -0.000316
      1.88908     -1.21494      7.45992        -0.001008     -0.000177      0.001088
      1.79668     -0.40107      4.86400         0.002238     -0.001052      0.000425
     -2.12447      1.10206     12.19233         0.000026      0.000759     -0.000305
      2.03967     -1.32596     12.14896        -0.000732     -0.000741     -0.000954
     -1.79775      5.87124      7.25270        -0.002008     -0.001370      0.000274
      3.35199      1.15333      3.35186        -0.000714     -0.000974     -0.002288
      3.65120      0.89033      6.63069        -0.000805     -0.000407      0.001772
      4.47659      3.40498      6.93842        -0.001242     -0.000285      0.000246
     -4.66249     -1.82351      8.16484        -0.001875     -0.000206     -0.000023
     -1.92812     -0.22796      8.19204        -0.001695      0.000315      0.000127
     -1.91326     -0.27666     11.34470        -0.001210      0.000547      0.000201
     -0.71119      5.03871      6.39118        -0.002360      0.000173     -0.000701
     -0.60249      1.92964      6.48685        -0.002478     -0.000098     -0.000500
     -0.56515      1.96620      3.31435        -0.001885     -0.000169      0.000529
      0.68042     -1.93067      8.20278        -0.003355     -0.000215     -0.000363
      0.71231     -1.92620     11.41131        -0.002871     -0.000550      0.000290
      0.82055     -5.01044      8.30399        -0.002242     -0.000085     -0.001517
      2.01933      0.23019      3.39270        -0.001007     -0.001642     -0.000031
      4.87715      1.87709      6.46745        -0.002168     -0.000314      0.000168
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90326595 eV

  ML energy  without entropy=     -320.90326595  ML energy(sigma->0) =     -320.90326595

      MLFF:  cpu time      0.0137: real time      0.0166
     LOOP+:  cpu time      0.0137: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.81570500 E(eV): -.32090327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2109  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34793   -14.13543   -13.96497     0.72389    -0.53607    -0.82576
  in kB     -28.57144   -28.14828   -27.80885     1.44149    -1.06750    -1.64437
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.571     -28.148     -27.809       1.442      -1.068      -1.644
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07512      0.22738      6.51378        -0.000991     -0.000957      0.001084
      0.84404     -3.88658      4.83454         0.012325      0.001313     -0.001336
      2.03299     -3.18160      4.89725         0.012335      0.000695      0.004221
      1.81169     -2.02918      4.88125         0.002580      0.000190      0.000416
     -1.35400      3.44314      8.88631         0.004265      0.000130      0.001895
      2.53862     -3.42782      5.84407         0.001773      0.000586      0.001857
     -1.12364      5.14719      4.83061        -0.002042     -0.000109     -0.000240
     -4.24520     -3.35735      7.81898        -0.000108     -0.000107      0.000698
     -3.40047     -0.83927      7.89556        -0.001242      0.000436      0.000968
     -1.79557      0.17877      9.77772         0.001133     -0.000517      0.000065
     -1.80425      1.37929      2.46024        -0.000266      0.000336     -0.001063
     -1.78561      1.14880      7.33100        -0.001174      0.000726      0.000820
     -0.92647      1.82224      4.89412        -0.002739     -0.000106     -0.000026
     -0.77713      3.50661      6.93913         0.000760      0.000061     -0.000455
     -0.78980     -1.31494      7.79387        -0.001355      0.000294     -0.001377
     -0.57468     -1.02684     11.86967        -0.001487     -0.000535      0.001280
     -0.16487     -4.41697      4.72541         0.015305      0.004848     -0.006622
      0.64338     -3.50182      7.71271        -0.001232      0.000034     -0.000405
      0.79219      5.61112      6.63819        -0.001951      0.001853     -0.000568
      0.76264      1.12978      2.91874        -0.001161     -0.000931      0.001879
      0.87126     -1.82185      9.80900        -0.003350     -0.000225      0.000004
      0.84654      1.40565      6.88252        -0.001507     -0.001103     -0.001247
      1.42945     -4.96307      9.80217        -0.002638     -0.000438     -0.000316
      1.88904     -1.21495      7.45995        -0.001002     -0.000170      0.001089
      1.79676     -0.40111      4.86401         0.002231     -0.001047      0.000425
     -2.12447      1.10209     12.19232         0.000026      0.000753     -0.000303
      2.03964     -1.32598     12.14893        -0.000726     -0.000738     -0.000953
     -1.79782      5.87119      7.25271        -0.001997     -0.001361      0.000276
      3.35196      1.15329      3.35178        -0.000711     -0.000965     -0.002277
      3.65118      0.89031      6.63075        -0.000799     -0.000405      0.001764
      4.47655      3.40497      6.93843        -0.001231     -0.000286      0.000249
     -4.66252     -1.82351      8.16484        -0.001865     -0.000204     -0.000022
     -1.92816     -0.22795      8.19204        -0.001684      0.000307      0.000127
     -1.91329     -0.27665     11.34470        -0.001203      0.000535      0.000202
     -0.71124      5.03871      6.39117        -0.002351      0.000173     -0.000698
     -0.60254      1.92964      6.48684        -0.002470     -0.000097     -0.000499
     -0.56519      1.96619      3.31436        -0.001879     -0.000172      0.000531
      0.68036     -1.93067      8.20277        -0.003337     -0.000215     -0.000362
      0.71225     -1.92621     11.41131        -0.002856     -0.000551      0.000292
      0.82050     -5.01044      8.30396        -0.002228     -0.000083     -0.001512
      2.01931      0.23016      3.39270        -0.000998     -0.001632     -0.000026
      4.87710      1.87709      6.46745        -0.002153     -0.000315      0.000166
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90330287 eV

  ML energy  without entropy=     -320.90330287  ML energy(sigma->0) =     -320.90330287

      MLFF:  cpu time      0.0122: real time      0.0175
     LOOP+:  cpu time      0.0122: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.81726612 E(eV): -.32090330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2110  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34806   -14.13521   -13.96568     0.72393    -0.53563    -0.82598
  in kB     -28.57170   -28.14784   -27.81026     1.44158    -1.06662    -1.64480
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.571     -28.148     -27.810       1.442      -1.067      -1.645
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07510      0.22736      6.51380        -0.000984     -0.000948      0.001082
      0.84461     -3.88653      4.83448         0.012259      0.001315     -0.001338
      2.03356     -3.18157      4.89745         0.012270      0.000696      0.004199
      1.81217     -2.02915      4.88133         0.002567      0.000190      0.000413
     -1.35321      3.44316      8.88666         0.004245      0.000129      0.001886
      2.53896     -3.42771      5.84442         0.001762      0.000584      0.001848
     -1.12371      5.14718      4.83060        -0.002032     -0.000099     -0.000239
     -4.24520     -3.35736      7.81900        -0.000110     -0.000108      0.000702
     -3.40052     -0.83925      7.89560        -0.001234      0.000431      0.000960
     -1.79553      0.17875      9.77772         0.001129     -0.000524      0.000066
     -1.80426      1.37930      2.46021        -0.000261      0.000331     -0.001063
     -1.78565      1.14882      7.33103        -0.001165      0.000721      0.000821
     -0.92656      1.82224      4.89411        -0.002735     -0.000112     -0.000025
     -0.77710      3.50661      6.93911         0.000749      0.000061     -0.000458
     -0.78985     -1.31492      7.79383        -0.001347      0.000290     -0.001375
     -0.57473     -1.02686     11.86971        -0.001479     -0.000535      0.001278
     -0.16433     -4.41680      4.72519         0.015222      0.004841     -0.006604
      0.64334     -3.50182      7.71270        -0.001219      0.000034     -0.000406
      0.79212      5.61119      6.63817        -0.001941      0.001839     -0.000562
      0.76260      1.12975      2.91880        -0.001154     -0.000926      0.001876
      0.87115     -1.82186      9.80900        -0.003340     -0.000228      0.000005
      0.84648      1.40561      6.88248        -0.001498     -0.001091     -0.001248
      1.42935     -4.96308      9.80216        -0.002625     -0.000434     -0.000316
      1.88901     -1.21496      7.45999        -0.000996     -0.000164      0.001090
      1.79683     -0.40115      4.86402         0.002224     -0.001043      0.000425
     -2.12447      1.10212     12.19231         0.000025      0.000747     -0.000302
      2.03961     -1.32601     12.14889        -0.000720     -0.000735     -0.000951
     -1.79789      5.87114      7.25272        -0.001986     -0.001353      0.000277
      3.35194      1.15326      3.35170        -0.000707     -0.000957     -0.002266
      3.65115      0.89030      6.63081        -0.000793     -0.000403      0.001755
      4.47650      3.40496      6.93844        -0.001221     -0.000287      0.000252
     -4.66256     -1.82352      8.16484        -0.001856     -0.000201     -0.000020
     -1.92819     -0.22795      8.19205        -0.001673      0.000299      0.000126
     -1.91331     -0.27664     11.34470        -0.001196      0.000522      0.000203
     -0.71128      5.03871      6.39115        -0.002342      0.000174     -0.000694
     -0.60259      1.92964      6.48683        -0.002462     -0.000097     -0.000499
     -0.56522      1.96619      3.31437        -0.001874     -0.000175      0.000532
      0.68029     -1.93068      8.20277        -0.003319     -0.000214     -0.000360
      0.71219     -1.92622     11.41132        -0.002842     -0.000552      0.000293
      0.82046     -5.01044      8.30394        -0.002214     -0.000082     -0.001508
      2.01929      0.23012      3.39270        -0.000990     -0.001621     -0.000020
      4.87706      1.87708      6.46745        -0.002138     -0.000315      0.000163
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90333961 eV

  ML energy  without entropy=     -320.90333961  ML energy(sigma->0) =     -320.90333961

      MLFF:  cpu time      0.0102: real time      0.0131
     LOOP+:  cpu time      0.0102: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.81882695 E(eV): -.32090334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2111  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34819   -14.13499   -13.96639     0.72397    -0.53519    -0.82620
  in kB     -28.57195   -28.14741   -27.81168     1.44167    -1.06574    -1.64523
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.572     -28.147     -27.812       1.442      -1.066      -1.645
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07508      0.22734      6.51382        -0.000977     -0.000939      0.001079
      0.84519     -3.88647      4.83443         0.012194      0.001317     -0.001339
      2.03413     -3.18154      4.89764         0.012205      0.000696      0.004177
      1.81264     -2.02911      4.88141         0.002554      0.000191      0.000410
     -1.35242      3.44318      8.88701         0.004225      0.000129      0.001877
      2.53929     -3.42760      5.84476         0.001751      0.000582      0.001839
     -1.12378      5.14718      4.83059        -0.002022     -0.000089     -0.000237
     -4.24521     -3.35736      7.81902        -0.000111     -0.000108      0.000706
     -3.40056     -0.83924      7.89563        -0.001226      0.000426      0.000952
     -1.79550      0.17874      9.77772         0.001125     -0.000531      0.000068
     -1.80427      1.37931      2.46017        -0.000255      0.000326     -0.001063
     -1.78570      1.14885      7.33106        -0.001156      0.000716      0.000823
     -0.92665      1.82224      4.89411        -0.002731     -0.000118     -0.000024
     -0.77707      3.50661      6.93910         0.000738      0.000060     -0.000461
     -0.78989     -1.31491      7.79378        -0.001339      0.000286     -0.001373
     -0.57479     -1.02688     11.86976        -0.001472     -0.000536      0.001276
     -0.16380     -4.41664      4.72496         0.015140      0.004835     -0.006585
      0.64329     -3.50182      7.71268        -0.001207      0.000035     -0.000408
      0.79205      5.61125      6.63815        -0.001931      0.001825     -0.000555
      0.76256      1.12971      2.91887        -0.001148     -0.000920      0.001874
      0.87104     -1.82187      9.80900        -0.003329     -0.000232      0.000006
      0.84643      1.40557      6.88244        -0.001490     -0.001080     -0.001250
      1.42926     -4.96310      9.80215        -0.002611     -0.000430     -0.000316
      1.88897     -1.21496      7.46002        -0.000990     -0.000157      0.001090
      1.79691     -0.40118      4.86404         0.002218     -0.001039      0.000426
     -2.12447      1.10215     12.19230         0.000024      0.000740     -0.000300
      2.03959     -1.32603     12.14886        -0.000715     -0.000731     -0.000949
     -1.79796      5.87110      7.25273        -0.001975     -0.001345      0.000278
      3.35191      1.15322      3.35162        -0.000704     -0.000948     -0.002254
      3.65112      0.89028      6.63087        -0.000787     -0.000402      0.001747
      4.47646      3.40495      6.93844        -0.001210     -0.000287      0.000255
     -4.66260     -1.82352      8.16484        -0.001847     -0.000198     -0.000019
     -1.92823     -0.22794      8.19205        -0.001661      0.000292      0.000126
     -1.91333     -0.27663     11.34470        -0.001189      0.000509      0.000203
     -0.71133      5.03872      6.39114        -0.002333      0.000175     -0.000690
     -0.60264      1.92963      6.48682        -0.002454     -0.000096     -0.000498
     -0.56526      1.96619      3.31438        -0.001868     -0.000178      0.000534
      0.68022     -1.93068      8.20276        -0.003300     -0.000214     -0.000359
      0.71214     -1.92623     11.41132        -0.002827     -0.000554      0.000294
      0.82041     -5.01044      8.30391        -0.002200     -0.000080     -0.001503
      2.01927      0.23009      3.39269        -0.000982     -0.001611     -0.000015
      4.87701      1.87707      6.46746        -0.002123     -0.000315      0.000161
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90337617 eV

  ML energy  without entropy=     -320.90337617  ML energy(sigma->0) =     -320.90337617

      MLFF:  cpu time      0.0098: real time      0.0175
     LOOP+:  cpu time      0.0098: real time      0.0175

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.82038747 E(eV): -.32090338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2112  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34831   -14.13477   -13.96711     0.72402    -0.53475    -0.82641
  in kB     -28.57220   -28.14697   -27.81310     1.44175    -1.06486    -1.64566
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.572     -28.147     -27.813       1.442      -1.065      -1.646
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07506      0.22732      6.51384        -0.000971     -0.000930      0.001077
      0.84576     -3.88641      4.83437         0.012130      0.001319     -0.001340
      2.03471     -3.18151      4.89784         0.012140      0.000697      0.004154
      1.81312     -2.02908      4.88148         0.002542      0.000191      0.000408
     -1.35163      3.44321      8.88736         0.004204      0.000128      0.001868
      2.53963     -3.42750      5.84511         0.001739      0.000580      0.001830
     -1.12386      5.14717      4.83059        -0.002012     -0.000079     -0.000236
     -4.24521     -3.35736      7.81904        -0.000113     -0.000109      0.000710
     -3.40061     -0.83922      7.89567        -0.001218      0.000422      0.000944
     -1.79546      0.17873      9.77772         0.001120     -0.000538      0.000069
     -1.80428      1.37933      2.46014        -0.000250      0.000320     -0.001062
     -1.78574      1.14888      7.33108        -0.001147      0.000711      0.000825
     -0.92674      1.82223      4.89411        -0.002727     -0.000124     -0.000023
     -0.77704      3.50661      6.93909         0.000727      0.000060     -0.000464
     -0.78994     -1.31490      7.79373        -0.001331      0.000282     -0.001370
     -0.57484     -1.02690     11.86980        -0.001464     -0.000537      0.001274
     -0.16326     -4.41648      4.72474         0.015056      0.004828     -0.006567
      0.64325     -3.50182      7.71267        -0.001194      0.000035     -0.000410
      0.79198      5.61132      6.63813        -0.001921      0.001811     -0.000548
      0.76252      1.12968      2.91893        -0.001142     -0.000915      0.001871
      0.87092     -1.82187      9.80900        -0.003319     -0.000235      0.000006
      0.84638      1.40553      6.88240        -0.001481     -0.001068     -0.001251
      1.42917     -4.96311      9.80214        -0.002598     -0.000426     -0.000316
      1.88893     -1.21497      7.46006        -0.000984     -0.000151      0.001091
      1.79698     -0.40122      4.86405         0.002211     -0.001034      0.000426
     -2.12446      1.10217     12.19229         0.000024      0.000733     -0.000299
      2.03956     -1.32606     12.14883        -0.000710     -0.000728     -0.000948
     -1.79803      5.87105      7.25274        -0.001965     -0.001336      0.000280
      3.35189      1.15319      3.35154        -0.000701     -0.000940     -0.002243
      3.65109      0.89027      6.63094        -0.000781     -0.000400      0.001739
      4.47642      3.40494      6.93845        -0.001200     -0.000288      0.000257
     -4.66263     -1.82353      8.16484        -0.001838     -0.000195     -0.000018
     -1.92826     -0.22793      8.19205        -0.001650      0.000284      0.000126
     -1.91336     -0.27661     11.34471        -0.001182      0.000496      0.000204
     -0.71138      5.03872      6.39112        -0.002324      0.000176     -0.000687
     -0.60268      1.92963      6.48681        -0.002447     -0.000095     -0.000498
     -0.56530      1.96619      3.31439        -0.001862     -0.000181      0.000536
      0.68016     -1.93068      8.20275        -0.003282     -0.000214     -0.000358
      0.71208     -1.92624     11.41133        -0.002813     -0.000555      0.000295
      0.82037     -5.01044      8.30388        -0.002187     -0.000078     -0.001499
      2.01925      0.23006      3.39269        -0.000974     -0.001601     -0.000010
      4.87697      1.87707      6.46746        -0.002108     -0.000315      0.000158
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90341253 eV

  ML energy  without entropy=     -320.90341253  ML energy(sigma->0) =     -320.90341253

      MLFF:  cpu time      0.0103: real time      0.0129
     LOOP+:  cpu time      0.0103: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.82194769 E(eV): -.32090341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2113  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34842   -14.13453   -13.96781     0.72405    -0.53430    -0.82664
  in kB     -28.57243   -28.14650   -27.81450     1.44182    -1.06397    -1.64610
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.572     -28.146     -27.814       1.442      -1.064      -1.646
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07504      0.22730      6.51386        -0.000965     -0.000920      0.001074
      0.84633     -3.88636      4.83431         0.012066      0.001321     -0.001341
      2.03528     -3.18148      4.89804         0.012076      0.000697      0.004131
      1.81360     -2.02905      4.88156         0.002529      0.000191      0.000405
     -1.35084      3.44323      8.88771         0.004183      0.000128      0.001861
      2.53996     -3.42739      5.84545         0.001728      0.000578      0.001821
     -1.12393      5.14716      4.83058        -0.002002     -0.000069     -0.000235
     -4.24521     -3.35737      7.81907        -0.000115     -0.000110      0.000714
     -3.40065     -0.83921      7.89570        -0.001210      0.000417      0.000936
     -1.79542      0.17871      9.77773         0.001116     -0.000545      0.000070
     -1.80429      1.37934      2.46010        -0.000244      0.000315     -0.001062
     -1.78578      1.14890      7.33111        -0.001138      0.000707      0.000826
     -0.92684      1.82223      4.89411        -0.002723     -0.000131     -0.000023
     -0.77701      3.50661      6.93907         0.000715      0.000060     -0.000467
     -0.78999     -1.31489      7.79369        -0.001323      0.000278     -0.001368
     -0.57489     -1.02691     11.86984        -0.001456     -0.000538      0.001272
     -0.16273     -4.41631      4.72451         0.014973      0.004821     -0.006549
      0.64320     -3.50182      7.71266        -0.001182      0.000035     -0.000411
      0.79192      5.61139      6.63811        -0.001911      0.001798     -0.000541
      0.76248      1.12965      2.91899        -0.001135     -0.000909      0.001868
      0.87081     -1.82188      9.80900        -0.003308     -0.000238      0.000007
      0.84632      1.40549      6.88235        -0.001472     -0.001057     -0.001252
      1.42908     -4.96313      9.80212        -0.002585     -0.000422     -0.000316
      1.88890     -1.21498      7.46010        -0.000978     -0.000144      0.001091
      1.79706     -0.40125      4.86407         0.002204     -0.001030      0.000426
     -2.12446      1.10220     12.19228         0.000024      0.000726     -0.000298
      2.03954     -1.32608     12.14880        -0.000704     -0.000725     -0.000946
     -1.79810      5.87100      7.25274        -0.001956     -0.001326      0.000283
      3.35186      1.15315      3.35146        -0.000695     -0.000934     -0.002234
      3.65106      0.89026      6.63100        -0.000774     -0.000398      0.001730
      4.47637      3.40493      6.93846        -0.001190     -0.000289      0.000260
     -4.66267     -1.82353      8.16484        -0.001829     -0.000192     -0.000017
     -1.92830     -0.22792      8.19205        -0.001639      0.000276      0.000126
     -1.91338     -0.27660     11.34471        -0.001175      0.000484      0.000205
     -0.71142      5.03872      6.39111        -0.002314      0.000177     -0.000683
     -0.60273      1.92963      6.48680        -0.002439     -0.000095     -0.000498
     -0.56533      1.96618      3.31440        -0.001857     -0.000184      0.000538
      0.68009     -1.93069      8.20274        -0.003264     -0.000214     -0.000356
      0.71202     -1.92625     11.41134        -0.002799     -0.000556      0.000296
      0.82032     -5.01045      8.30385        -0.002173     -0.000077     -0.001494
      2.01923      0.23003      3.39269        -0.000965     -0.001591     -0.000005
      4.87693      1.87706      6.46746        -0.002093     -0.000316      0.000156
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90344871 eV

  ML energy  without entropy=     -320.90344871  ML energy(sigma->0) =     -320.90344871

      MLFF:  cpu time      0.0104: real time      0.0142
     LOOP+:  cpu time      0.0104: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.82350761 E(eV): -.32090345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2114  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34855   -14.13431   -13.96853     0.72410    -0.53386    -0.82685
  in kB     -28.57267   -28.14606   -27.81593     1.44191    -1.06310    -1.64652
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.572     -28.146     -27.816       1.442      -1.063      -1.647
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07502      0.22728      6.51389        -0.000958     -0.000911      0.001072
      0.84690     -3.88630      4.83425         0.012002      0.001323     -0.001343
      2.03585     -3.18145      4.89823         0.012013      0.000697      0.004108
      1.81408     -2.02901      4.88164         0.002517      0.000191      0.000402
     -1.35005      3.44325      8.88806         0.004162      0.000128      0.001853
      2.54029     -3.42728      5.84580         0.001717      0.000576      0.001812
     -1.12400      5.14716      4.83057        -0.001992     -0.000059     -0.000234
     -4.24522     -3.35737      7.81909        -0.000117     -0.000110      0.000718
     -3.40069     -0.83919      7.89574        -0.001202      0.000413      0.000928
     -1.79538      0.17869      9.77773         0.001111     -0.000552      0.000071
     -1.80430      1.37935      2.46006        -0.000239      0.000310     -0.001062
     -1.78582      1.14893      7.33114        -0.001129      0.000702      0.000828
     -0.92693      1.82223      4.89411        -0.002719     -0.000137     -0.000023
     -0.77698      3.50662      6.93906         0.000704      0.000059     -0.000470
     -0.79004     -1.31488      7.79364        -0.001315      0.000274     -0.001365
     -0.57494     -1.02693     11.86989        -0.001448     -0.000539      0.001271
     -0.16219     -4.41615      4.72429         0.014891      0.004814     -0.006530
      0.64316     -3.50182      7.71264        -0.001170      0.000036     -0.000413
      0.79185      5.61145      6.63809        -0.001901      0.001784     -0.000534
      0.76244      1.12962      2.91906        -0.001129     -0.000904      0.001865
      0.87069     -1.82188      9.80900        -0.003297     -0.000242      0.000008
      0.84627      1.40545      6.88231        -0.001463     -0.001046     -0.001253
      1.42899     -4.96315      9.80211        -0.002572     -0.000418     -0.000316
      1.88886     -1.21499      7.46013        -0.000972     -0.000138      0.001092
      1.79714     -0.40129      4.86408         0.002197     -0.001026      0.000427
     -2.12446      1.10223     12.19227         0.000024      0.000719     -0.000298
      2.03951     -1.32611     12.14876        -0.000699     -0.000722     -0.000944
     -1.79817      5.87095      7.25275        -0.001945     -0.001318      0.000284
      3.35184      1.15312      3.35138        -0.000691     -0.000926     -0.002223
      3.65103      0.89024      6.63106        -0.000768     -0.000396      0.001722
      4.47633      3.40492      6.93846        -0.001179     -0.000289      0.000263
     -4.66271     -1.82353      8.16484        -0.001819     -0.000189     -0.000016
     -1.92833     -0.22792      8.19206        -0.001628      0.000267      0.000127
     -1.91340     -0.27659     11.34471        -0.001169      0.000473      0.000206
     -0.71147      5.03873      6.39110        -0.002305      0.000178     -0.000679
     -0.60278      1.92963      6.48679        -0.002431     -0.000094     -0.000497
     -0.56537      1.96618      3.31441        -0.001851     -0.000187      0.000540
      0.68002     -1.93069      8.20274        -0.003246     -0.000214     -0.000355
      0.71197     -1.92626     11.41134        -0.002784     -0.000558      0.000297
      0.82028     -5.01045      8.30382        -0.002159     -0.000075     -0.001489
      2.01921      0.22999      3.39269        -0.000957     -0.001580     -0.000000
      4.87688      1.87706      6.46747        -0.002079     -0.000316      0.000153
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90348471 eV

  ML energy  without entropy=     -320.90348471  ML energy(sigma->0) =     -320.90348471

      MLFF:  cpu time      0.0101: real time      0.0187
     LOOP+:  cpu time      0.0101: real time      0.0187

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.82506724 E(eV): -.32090348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2115  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34867   -14.13409   -13.96925     0.72414    -0.53343    -0.82706
  in kB     -28.57292   -28.14562   -27.81737     1.44201    -1.06223    -1.64695
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.573     -28.146     -27.817       1.442      -1.062      -1.647
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07500      0.22726      6.51391        -0.000952     -0.000902      0.001069
      0.84748     -3.88624      4.83419         0.011936      0.001325     -0.001344
      2.03642     -3.18142      4.89843         0.011950      0.000697      0.004087
      1.81456     -2.02898      4.88172         0.002504      0.000192      0.000399
     -1.34926      3.44328      8.88841         0.004141      0.000128      0.001846
      2.54063     -3.42717      5.84614         0.001706      0.000574      0.001802
     -1.12407      5.14715      4.83056        -0.001982     -0.000049     -0.000232
     -4.24522     -3.35737      7.81911        -0.000119     -0.000111      0.000720
     -3.40074     -0.83917      7.89577        -0.001195      0.000408      0.000920
     -1.79534      0.17868      9.77773         0.001106     -0.000559      0.000071
     -1.80431      1.37936      2.46003        -0.000233      0.000305     -0.001062
     -1.78586      1.14895      7.33116        -0.001120      0.000698      0.000829
     -0.92702      1.82223      4.89411        -0.002715     -0.000143     -0.000022
     -0.77695      3.50662      6.93904         0.000693      0.000059     -0.000473
     -0.79008     -1.31487      7.79359        -0.001307      0.000270     -0.001362
     -0.57499     -1.02695     11.86993        -0.001440     -0.000539      0.001269
     -0.16166     -4.41598      4.72406         0.014809      0.004807     -0.006511
      0.64311     -3.50182      7.71263        -0.001157      0.000037     -0.000415
      0.79178      5.61152      6.63807        -0.001891      0.001770     -0.000527
      0.76240      1.12958      2.91912        -0.001123     -0.000898      0.001861
      0.87058     -1.82189      9.80900        -0.003287     -0.000245      0.000009
      0.84622      1.40541      6.88227        -0.001454     -0.001034     -0.001254
      1.42889     -4.96316      9.80210        -0.002558     -0.000414     -0.000316
      1.88883     -1.21499      7.46017        -0.000966     -0.000132      0.001092
      1.79721     -0.40133      4.86409         0.002190     -0.001021      0.000427
     -2.12446      1.10225     12.19226         0.000024      0.000711     -0.000297
      2.03948     -1.32613     12.14873        -0.000694     -0.000718     -0.000942
     -1.79824      5.87090      7.25276        -0.001934     -0.001311      0.000284
      3.35181      1.15309      3.35130        -0.000688     -0.000918     -0.002212
      3.65100      0.89023      6.63112        -0.000762     -0.000395      0.001714
      4.47628      3.40491      6.93847        -0.001169     -0.000290      0.000265
     -4.66274     -1.82354      8.16484        -0.001810     -0.000186     -0.000015
     -1.92836     -0.22791      8.19206        -0.001617      0.000259      0.000127
     -1.91343     -0.27658     11.34472        -0.001162      0.000461      0.000208
     -0.71151      5.03873      6.39108        -0.002297      0.000180     -0.000675
     -0.60283      1.92963      6.48678        -0.002423     -0.000093     -0.000497
     -0.56541      1.96618      3.31442        -0.001845     -0.000190      0.000542
      0.67996     -1.93070      8.20273        -0.003228     -0.000213     -0.000353
      0.71191     -1.92628     11.41135        -0.002770     -0.000559      0.000298
      0.82023     -5.01045      8.30379        -0.002146     -0.000074     -0.001485
      2.01919      0.22996      3.39269        -0.000949     -0.001570      0.000005
      4.87684      1.87705      6.46747        -0.002064     -0.000316      0.000151
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90352051 eV

  ML energy  without entropy=     -320.90352051  ML energy(sigma->0) =     -320.90352051

      MLFF:  cpu time      0.0114: real time      0.0125
     LOOP+:  cpu time      0.0115: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.82662656 E(eV): -.32090352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2116  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34879   -14.13387   -13.96997     0.72419    -0.53299    -0.82727
  in kB     -28.57316   -28.14518   -27.81880     1.44211    -1.06136    -1.64736
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.573     -28.145     -27.819       1.442      -1.061      -1.647
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07498      0.22724      6.51393        -0.000946     -0.000892      0.001067
      0.84805     -3.88618      4.83413         0.011871      0.001326     -0.001345
      2.03700     -3.18139      4.89863         0.011886      0.000697      0.004065
      1.81504     -2.02895      4.88180         0.002492      0.000192      0.000397
     -1.34847      3.44330      8.88876         0.004120      0.000128      0.001838
      2.54096     -3.42707      5.84649         0.001694      0.000572      0.001793
     -1.12414      5.14714      4.83055        -0.001972     -0.000039     -0.000231
     -4.24522     -3.35738      7.81913        -0.000121     -0.000111      0.000724
     -3.40078     -0.83916      7.89581        -0.001187      0.000404      0.000912
     -1.79530      0.17866      9.77773         0.001102     -0.000566      0.000071
     -1.80432      1.37938      2.45999        -0.000228      0.000299     -0.001061
     -1.78590      1.14898      7.33119        -0.001112      0.000694      0.000830
     -0.92711      1.82223      4.89411        -0.002711     -0.000149     -0.000022
     -0.77693      3.50662      6.93903         0.000682      0.000059     -0.000475
     -0.79013     -1.31486      7.79355        -0.001299      0.000266     -0.001360
     -0.57504     -1.02697     11.86997        -0.001432     -0.000540      0.001266
     -0.16112     -4.41582      4.72383         0.014728      0.004801     -0.006493
      0.64307     -3.50182      7.71262        -0.001145      0.000037     -0.000416
      0.79171      5.61158      6.63805        -0.001882      0.001756     -0.000521
      0.76236      1.12955      2.91918        -0.001116     -0.000893      0.001858
      0.87046     -1.82190      9.80900        -0.003276     -0.000248      0.000010
      0.84616      1.40537      6.88223        -0.001445     -0.001023     -0.001255
      1.42880     -4.96318      9.80209        -0.002545     -0.000410     -0.000315
      1.88879     -1.21500      7.46021        -0.000960     -0.000126      0.001092
      1.79729     -0.40136      4.86411         0.002183     -0.001016      0.000427
     -2.12446      1.10228     12.19225         0.000024      0.000703     -0.000297
      2.03946     -1.32616     12.14870        -0.000688     -0.000715     -0.000941
     -1.79831      5.87086      7.25277        -0.001923     -0.001303      0.000284
      3.35179      1.15305      3.35122        -0.000685     -0.000910     -0.002201
      3.65098      0.89021      6.63118        -0.000756     -0.000393      0.001705
      4.47624      3.40490      6.93848        -0.001159     -0.000291      0.000268
     -4.66278     -1.82354      8.16484        -0.001801     -0.000184     -0.000014
     -1.92840     -0.22790      8.19206        -0.001606      0.000251      0.000127
     -1.91345     -0.27657     11.34472        -0.001156      0.000450      0.000210
     -0.71156      5.03873      6.39107        -0.002288      0.000181     -0.000671
     -0.60288      1.92962      6.48677        -0.002415     -0.000093     -0.000497
     -0.56544      1.96617      3.31443        -0.001839     -0.000193      0.000544
      0.67989     -1.93070      8.20272        -0.003210     -0.000213     -0.000352
      0.71185     -1.92629     11.41135        -0.002756     -0.000560      0.000299
      0.82019     -5.01045      8.30376        -0.002132     -0.000072     -0.001481
      2.01917      0.22993      3.39269        -0.000940     -0.001559      0.000010
      4.87680      1.87704      6.46747        -0.002049     -0.000316      0.000149
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90355614 eV

  ML energy  without entropy=     -320.90355614  ML energy(sigma->0) =     -320.90355614

      MLFF:  cpu time      0.0104: real time      0.0133
     LOOP+:  cpu time      0.0104: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.82818558 E(eV): -.32090356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2117  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34891   -14.13365   -13.97069     0.72424    -0.53256    -0.82748
  in kB     -28.57340   -28.14474   -27.82023     1.44221    -1.06049    -1.64778
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.573     -28.145     -27.820       1.442      -1.061      -1.648
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07496      0.22722      6.51395        -0.000939     -0.000883      0.001064
      0.84862     -3.88612      4.83407         0.011806      0.001328     -0.001346
      2.03757     -3.18135      4.89882         0.011822      0.000698      0.004043
      1.81552     -2.02891      4.88187         0.002479      0.000193      0.000394
     -1.34768      3.44333      8.88911         0.004099      0.000127      0.001829
      2.54129     -3.42696      5.84683         0.001683      0.000570      0.001784
     -1.12421      5.14714      4.83054        -0.001962     -0.000030     -0.000230
     -4.24523     -3.35738      7.81916        -0.000123     -0.000112      0.000728
     -3.40082     -0.83914      7.89584        -0.001179      0.000399      0.000904
     -1.79526      0.17865      9.77773         0.001097     -0.000572      0.000071
     -1.80433      1.37939      2.45996        -0.000223      0.000294     -0.001061
     -1.78595      1.14900      7.33122        -0.001103      0.000689      0.000831
     -0.92721      1.82222      4.89411        -0.002706     -0.000155     -0.000022
     -0.77690      3.50662      6.93901         0.000670      0.000058     -0.000478
     -0.79018     -1.31485      7.79350        -0.001291      0.000262     -0.001357
     -0.57510     -1.02699     11.87002        -0.001425     -0.000541      0.001264
     -0.16059     -4.41565      4.72360         0.014647      0.004794     -0.006474
      0.64303     -3.50182      7.71260        -0.001133      0.000037     -0.000418
      0.79164      5.61165      6.63802        -0.001872      0.001743     -0.000514
      0.76232      1.12952      2.91925        -0.001110     -0.000887      0.001855
      0.87035     -1.82190      9.80900        -0.003265     -0.000251      0.000010
      0.84611      1.40533      6.88219        -0.001436     -0.001012     -0.001255
      1.42871     -4.96319      9.80208        -0.002532     -0.000406     -0.000315
      1.88876     -1.21501      7.46024        -0.000954     -0.000120      0.001092
      1.79737     -0.40140      4.86412         0.002176     -0.001012      0.000428
     -2.12446      1.10231     12.19224         0.000024      0.000695     -0.000297
      2.03943     -1.32618     12.14867        -0.000683     -0.000712     -0.000939
     -1.79838      5.87081      7.25278        -0.001912     -0.001296      0.000285
      3.35176      1.15302      3.35114        -0.000682     -0.000901     -0.002189
      3.65095      0.89020      6.63124        -0.000750     -0.000391      0.001697
      4.47620      3.40489      6.93849        -0.001149     -0.000291      0.000270
     -4.66282     -1.82355      8.16484        -0.001792     -0.000181     -0.000013
     -1.92843     -0.22790      8.19206        -0.001595      0.000243      0.000127
     -1.91348     -0.27655     11.34472        -0.001150      0.000440      0.000212
     -0.71161      5.03874      6.39105        -0.002279      0.000182     -0.000667
     -0.60293      1.92962      6.48676        -0.002408     -0.000092     -0.000496
     -0.56548      1.96617      3.31444        -0.001833     -0.000195      0.000546
      0.67983     -1.93071      8.20272        -0.003192     -0.000213     -0.000351
      0.71180     -1.92630     11.41136        -0.002741     -0.000561      0.000300
      0.82015     -5.01045      8.30373        -0.002118     -0.000071     -0.001477
      2.01915      0.22990      3.39269        -0.000932     -0.001549      0.000015
      4.87675      1.87704      6.46748        -0.002034     -0.000317      0.000146
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90359157 eV

  ML energy  without entropy=     -320.90359157  ML energy(sigma->0) =     -320.90359157

      MLFF:  cpu time      0.0103: real time      0.0176
     LOOP+:  cpu time      0.0103: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.82974431 E(eV): -.32090359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2118  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34903   -14.13343   -13.97140     0.72430    -0.53212    -0.82768
  in kB     -28.57363   -28.14430   -27.82165     1.44231    -1.05963    -1.64819
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.573     -28.144     -27.822       1.442      -1.060      -1.648
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07493      0.22720      6.51397        -0.000933     -0.000874      0.001062
      0.84919     -3.88606      4.83401         0.011742      0.001330     -0.001346
      2.03814     -3.18132      4.89902         0.011758      0.000698      0.004021
      1.81599     -2.02888      4.88195         0.002467      0.000193      0.000391
     -1.34689      3.44335      8.88946         0.004079      0.000127      0.001821
      2.54162     -3.42685      5.84718         0.001672      0.000568      0.001775
     -1.12428      5.14713      4.83054        -0.001952     -0.000020     -0.000228
     -4.24523     -3.35739      7.81918        -0.000125     -0.000112      0.000731
     -3.40087     -0.83913      7.89587        -0.001171      0.000395      0.000896
     -1.79522      0.17863      9.77774         0.001093     -0.000578      0.000072
     -1.80434      1.37940      2.45992        -0.000217      0.000289     -0.001060
     -1.78599      1.14903      7.33125        -0.001094      0.000685      0.000833
     -0.92730      1.82222      4.89411        -0.002702     -0.000161     -0.000022
     -0.77687      3.50663      6.93900         0.000659      0.000058     -0.000481
     -0.79023     -1.31484      7.79345        -0.001283      0.000258     -0.001354
     -0.57515     -1.02700     11.87006        -0.001417     -0.000542      0.001262
     -0.16006     -4.41549      4.72338         0.014565      0.004787     -0.006455
      0.64298     -3.50181      7.71259        -0.001121      0.000038     -0.000419
      0.79158      5.61171      6.63800        -0.001862      0.001729     -0.000507
      0.76228      1.12949      2.91931        -0.001104     -0.000882      0.001852
      0.87023     -1.82191      9.80900        -0.003254     -0.000254      0.000011
      0.84606      1.40529      6.88215        -0.001427     -0.001001     -0.001256
      1.42862     -4.96321      9.80207        -0.002518     -0.000403     -0.000315
      1.88872     -1.21501      7.46028        -0.000948     -0.000114      0.001093
      1.79744     -0.40143      4.86414         0.002168     -0.001007      0.000428
     -2.12446      1.10233     12.19223         0.000023      0.000687     -0.000296
      2.03941     -1.32621     12.14863        -0.000678     -0.000708     -0.000937
     -1.79845      5.87076      7.25279        -0.001901     -0.001289      0.000285
      3.35174      1.15298      3.35107        -0.000679     -0.000893     -0.002178
      3.65092      0.89019      6.63130        -0.000744     -0.000389      0.001689
      4.47615      3.40488      6.93850        -0.001139     -0.000292      0.000273
     -4.66285     -1.82355      8.16483        -0.001783     -0.000178     -0.000012
     -1.92846     -0.22789      8.19207        -0.001585      0.000234      0.000127
     -1.91350     -0.27654     11.34473        -0.001144      0.000429      0.000215
     -0.71165      5.03874      6.39104        -0.002270      0.000183     -0.000663
     -0.60297      1.92962      6.48675        -0.002400     -0.000092     -0.000496
     -0.56552      1.96617      3.31445        -0.001828     -0.000198      0.000548
      0.67976     -1.93071      8.20271        -0.003174     -0.000212     -0.000349
      0.71174     -1.92631     11.41136        -0.002727     -0.000563      0.000301
      0.82010     -5.01046      8.30370        -0.002104     -0.000070     -0.001473
      2.01913      0.22986      3.39268        -0.000924     -0.001538      0.000020
      4.87671      1.87703      6.46748        -0.002020     -0.000317      0.000144
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90362682 eV

  ML energy  without entropy=     -320.90362682  ML energy(sigma->0) =     -320.90362682

      MLFF:  cpu time      0.0107: real time      0.0129
     LOOP+:  cpu time      0.0107: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.83130273 E(eV): -.32090363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2119  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34915   -14.13321   -13.97212     0.72435    -0.53169    -0.82789
  in kB     -28.57387   -28.14387   -27.82308     1.44242    -1.05877    -1.64860
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.574     -28.144     -27.823       1.442      -1.059      -1.649
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07491      0.22718      6.51400        -0.000927     -0.000865      0.001059
      0.84976     -3.88600      4.83395         0.011678      0.001332     -0.001347
      2.03871     -3.18129      4.89921         0.011694      0.000698      0.003999
      1.81647     -2.02884      4.88203         0.002454      0.000193      0.000389
     -1.34610      3.44337      8.88981         0.004058      0.000126      0.001812
      2.54195     -3.42674      5.84752         0.001661      0.000566      0.001766
     -1.12435      5.14713      4.83053        -0.001942     -0.000010     -0.000227
     -4.24523     -3.35739      7.81920        -0.000127     -0.000112      0.000735
     -3.40091     -0.83911      7.89591        -0.001163      0.000390      0.000887
     -1.79518      0.17861      9.77774         0.001088     -0.000585      0.000072
     -1.80435      1.37941      2.45988        -0.000212      0.000284     -0.001060
     -1.78603      1.14905      7.33127        -0.001085      0.000681      0.000834
     -0.92739      1.82222      4.89411        -0.002697     -0.000167     -0.000021
     -0.77684      3.50663      6.93898         0.000648      0.000057     -0.000484
     -0.79027     -1.31483      7.79340        -0.001275      0.000255     -0.001351
     -0.57520     -1.02702     11.87010        -0.001409     -0.000543      0.001260
     -0.15953     -4.41532      4.72315         0.014482      0.004779     -0.006436
      0.64294     -3.50181      7.71258        -0.001110      0.000038     -0.000420
      0.79151      5.61178      6.63798        -0.001852      0.001715     -0.000500
      0.76224      1.12945      2.91938        -0.001097     -0.000876      0.001849
      0.87012     -1.82192      9.80900        -0.003243     -0.000258      0.000012
      0.84601      1.40525      6.88210        -0.001418     -0.000990     -0.001256
      1.42853     -4.96322      9.80206        -0.002505     -0.000399     -0.000314
      1.88869     -1.21502      7.46032        -0.000942     -0.000107      0.001093
      1.79752     -0.40147      4.86415         0.002161     -0.001003      0.000428
     -2.12446      1.10236     12.19222         0.000023      0.000680     -0.000296
      2.03938     -1.32624     12.14860        -0.000673     -0.000705     -0.000935
     -1.79852      5.87071      7.25280        -0.001890     -0.001281      0.000286
      3.35171      1.15295      3.35099        -0.000676     -0.000885     -0.002167
      3.65089      0.89017      6.63136        -0.000738     -0.000388      0.001680
      4.47611      3.40487      6.93850        -0.001128     -0.000293      0.000275
     -4.66289     -1.82356      8.16483        -0.001774     -0.000175     -0.000011
     -1.92850     -0.22788      8.19207        -0.001574      0.000226      0.000126
     -1.91352     -0.27653     11.34473        -0.001138      0.000419      0.000218
     -0.71170      5.03874      6.39103        -0.002261      0.000184     -0.000659
     -0.60302      1.92962      6.48674        -0.002392     -0.000091     -0.000496
     -0.56555      1.96616      3.31446        -0.001822     -0.000201      0.000550
      0.67969     -1.93071      8.20270        -0.003155     -0.000212     -0.000348
      0.71168     -1.92632     11.41137        -0.002712     -0.000564      0.000302
      0.82006     -5.01046      8.30367        -0.002089     -0.000069     -0.001469
      2.01911      0.22983      3.39268        -0.000916     -0.001528      0.000024
      4.87667      1.87703      6.46748        -0.002005     -0.000317      0.000142
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90366189 eV

  ML energy  without entropy=     -320.90366189  ML energy(sigma->0) =     -320.90366189

      MLFF:  cpu time      0.0106: real time      0.0140
     LOOP+:  cpu time      0.0106: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.83286086 E(eV): -.32090366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2120  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34926   -14.13299   -13.97283     0.72440    -0.53125    -0.82810
  in kB     -28.57409   -28.14343   -27.82450     1.44253    -1.05790    -1.64902
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.574     -28.143     -27.824       1.443      -1.058      -1.649
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07489      0.22716      6.51402        -0.000921     -0.000856      0.001057
      0.85033     -3.88594      4.83389         0.011615      0.001334     -0.001347
      2.03928     -3.18126      4.89941         0.011630      0.000699      0.003977
      1.81695     -2.02881      4.88211         0.002442      0.000194      0.000386
     -1.34531      3.44340      8.89016         0.004038      0.000126      0.001803
      2.54228     -3.42663      5.84786         0.001650      0.000564      0.001758
     -1.12442      5.14713      4.83052        -0.001932     -0.000001     -0.000225
     -4.24524     -3.35739      7.81923        -0.000129     -0.000113      0.000738
     -3.40095     -0.83910      7.89594        -0.001155      0.000385      0.000879
     -1.79514      0.17860      9.77774         0.001083     -0.000591      0.000072
     -1.80436      1.37942      2.45985        -0.000207      0.000279     -0.001059
     -1.78607      1.14908      7.33130        -0.001076      0.000677      0.000835
     -0.92749      1.82221      4.89410        -0.002693     -0.000173     -0.000021
     -0.77682      3.50663      6.93897         0.000637      0.000057     -0.000486
     -0.79032     -1.31482      7.79336        -0.001267      0.000251     -0.001348
     -0.57525     -1.02704     11.87015        -0.001401     -0.000544      0.001257
     -0.15899     -4.41515      4.72292         0.014400      0.004772     -0.006417
      0.64290     -3.50181      7.71256        -0.001098      0.000038     -0.000422
      0.79144      5.61184      6.63796        -0.001843      0.001702     -0.000494
      0.76220      1.12942      2.91944        -0.001090     -0.000871      0.001845
      0.87000     -1.82193      9.80900        -0.003232     -0.000261      0.000012
      0.84595      1.40521      6.88206        -0.001410     -0.000979     -0.001257
      1.42844     -4.96324      9.80205        -0.002491     -0.000395     -0.000314
      1.88865     -1.21503      7.46035        -0.000937     -0.000101      0.001093
      1.79760     -0.40151      4.86417         0.002154     -0.000998      0.000428
     -2.12446      1.10239     12.19221         0.000022      0.000672     -0.000295
      2.03936     -1.32626     12.14857        -0.000667     -0.000702     -0.000933
     -1.79859      5.87067      7.25281        -0.001879     -0.001273      0.000287
      3.35169      1.15292      3.35091        -0.000672     -0.000876     -0.002156
      3.65086      0.89016      6.63143        -0.000732     -0.000386      0.001672
      4.47607      3.40486      6.93851        -0.001118     -0.000293      0.000278
     -4.66293     -1.82356      8.16483        -0.001765     -0.000173     -0.000010
     -1.92853     -0.22788      8.19207        -0.001564      0.000218      0.000126
     -1.91355     -0.27652     11.34474        -0.001132      0.000408      0.000221
     -0.71175      5.03875      6.39101        -0.002252      0.000185     -0.000656
     -0.60307      1.92962      6.48673        -0.002384     -0.000090     -0.000495
     -0.56559      1.96616      3.31447        -0.001816     -0.000204      0.000552
      0.67963     -1.93072      8.20269        -0.003137     -0.000212     -0.000347
      0.71163     -1.92633     11.41137        -0.002697     -0.000565      0.000303
      0.82001     -5.01046      8.30364        -0.002075     -0.000068     -0.001466
      2.01909      0.22980      3.39268        -0.000909     -0.001518      0.000028
      4.87663      1.87702      6.46749        -0.001990     -0.000317      0.000140
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90369677 eV

  ML energy  without entropy=     -320.90369677  ML energy(sigma->0) =     -320.90369677

      MLFF:  cpu time      0.0114: real time      0.0121
     LOOP+:  cpu time      0.0114: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.83441869 E(eV): -.32090370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2121  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34937   -14.13277   -13.97355     0.72446    -0.53082    -0.82830
  in kB     -28.57431   -28.14299   -27.82594     1.44264    -1.05704    -1.64942
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.574     -28.143     -27.826       1.443      -1.057      -1.649
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07487      0.22714      6.51404        -0.000915     -0.000847      0.001055
      0.85091     -3.88588      4.83383         0.011550      0.001335     -0.001347
      2.03985     -3.18123      4.89961         0.011567      0.000700      0.003955
      1.81743     -2.02877      4.88218         0.002429      0.000194      0.000383
     -1.34452      3.44342      8.89052         0.004018      0.000126      0.001795
      2.54261     -3.42652      5.84821         0.001639      0.000562      0.001749
     -1.12449      5.14712      4.83051        -0.001922      0.000009     -0.000224
     -4.24524     -3.35740      7.81925        -0.000131     -0.000113      0.000742
     -3.40100     -0.83908      7.89598        -0.001147      0.000381      0.000871
     -1.79510      0.17858      9.77774         0.001079     -0.000597      0.000073
     -1.80437      1.37944      2.45981        -0.000202      0.000274     -0.001059
     -1.78611      1.14910      7.33133        -0.001067      0.000673      0.000836
     -0.92758      1.82221      4.89410        -0.002688     -0.000179     -0.000020
     -0.77679      3.50663      6.93895         0.000626      0.000057     -0.000489
     -0.79037     -1.31481      7.79331        -0.001259      0.000247     -0.001345
     -0.57530     -1.02706     11.87019        -0.001394     -0.000544      0.001255
     -0.15846     -4.41498      4.72269         0.014319      0.004764     -0.006399
      0.64285     -3.50181      7.71255        -0.001086      0.000038     -0.000423
      0.79137      5.61191      6.63794        -0.001833      0.001688     -0.000487
      0.76216      1.12939      2.91951        -0.001084     -0.000866      0.001842
      0.86988     -1.82193      9.80900        -0.003221     -0.000264      0.000013
      0.84590      1.40518      6.88202        -0.001401     -0.000968     -0.001257
      1.42834     -4.96325      9.80204        -0.002478     -0.000391     -0.000314
      1.88862     -1.21503      7.46039        -0.000931     -0.000096      0.001093
      1.79768     -0.40154      4.86418         0.002147     -0.000993      0.000428
     -2.12446      1.10241     12.19220         0.000022      0.000665     -0.000294
      2.03933     -1.32629     12.14854        -0.000662     -0.000698     -0.000931
     -1.79865      5.87062      7.25282        -0.001869     -0.001265      0.000288
      3.35166      1.15288      3.35083        -0.000669     -0.000868     -0.002145
      3.65084      0.89014      6.63149        -0.000726     -0.000384      0.001664
      4.47602      3.40485      6.93852        -0.001108     -0.000294      0.000280
     -4.66297     -1.82356      8.16483        -0.001756     -0.000170     -0.000009
     -1.92856     -0.22787      8.19207        -0.001553      0.000210      0.000125
     -1.91357     -0.27651     11.34474        -0.001126      0.000398      0.000224
     -0.71179      5.03875      6.39100        -0.002243      0.000185     -0.000652
     -0.60312      1.92961      6.48672        -0.002376     -0.000090     -0.000495
     -0.56563      1.96616      3.31448        -0.001810     -0.000206      0.000554
      0.67956     -1.93072      8.20269        -0.003119     -0.000211     -0.000345
      0.71157     -1.92634     11.41138        -0.002683     -0.000566      0.000304
      0.81997     -5.01046      8.30361        -0.002061     -0.000068     -0.001462
      2.01907      0.22977      3.39268        -0.000901     -0.001508      0.000033
      4.87658      1.87701      6.46749        -0.001976     -0.000318      0.000137
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90373147 eV

  ML energy  without entropy=     -320.90373147  ML energy(sigma->0) =     -320.90373147

      MLFF:  cpu time      0.0104: real time      0.0167
     LOOP+:  cpu time      0.0104: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.83597622 E(eV): -.32090373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2122  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34948   -14.13255   -13.97427     0.72452    -0.53039    -0.82851
  in kB     -28.57454   -28.14255   -27.82737     1.44275    -1.05618    -1.64983
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.574     -28.143     -27.827       1.443      -1.056      -1.650
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07485      0.22712      6.51406        -0.000908     -0.000838      0.001052
      0.85148     -3.88582      4.83377         0.011485      0.001337     -0.001347
      2.04043     -3.18119      4.89980         0.011505      0.000700      0.003933
      1.81791     -2.02874      4.88226         0.002417      0.000194      0.000381
     -1.34373      3.44345      8.89087         0.003997      0.000126      0.001787
      2.54294     -3.42642      5.84855         0.001628      0.000560      0.001740
     -1.12456      5.14712      4.83050        -0.001912      0.000018     -0.000223
     -4.24525     -3.35740      7.81928        -0.000133     -0.000114      0.000746
     -3.40104     -0.83907      7.89601        -0.001140      0.000376      0.000863
     -1.79507      0.17856      9.77774         0.001074     -0.000603      0.000074
     -1.80438      1.37945      2.45977        -0.000197      0.000268     -0.001058
     -1.78615      1.14913      7.33136        -0.001059      0.000668      0.000837
     -0.92768      1.82221      4.89410        -0.002683     -0.000185     -0.000020
     -0.77676      3.50663      6.93894         0.000615      0.000056     -0.000492
     -0.79041     -1.31480      7.79326        -0.001251      0.000243     -0.001342
     -0.57535     -1.02708     11.87024        -0.001386     -0.000545      0.001252
     -0.15793     -4.41481      4.72246         0.014238      0.004757     -0.006380
      0.64281     -3.50181      7.71254        -0.001074      0.000038     -0.000424
      0.79131      5.61197      6.63793        -0.001823      0.001675     -0.000481
      0.76212      1.12936      2.91957        -0.001077     -0.000860      0.001838
      0.86977     -1.82194      9.80900        -0.003210     -0.000267      0.000014
      0.84585      1.40514      6.88197        -0.001393     -0.000958     -0.001257
      1.42825     -4.96327      9.80203        -0.002464     -0.000388     -0.000314
      1.88859     -1.21504      7.46043        -0.000925     -0.000090      0.001093
      1.79775     -0.40158      4.86420         0.002140     -0.000989      0.000428
     -2.12445      1.10244     12.19218         0.000021      0.000658     -0.000293
      2.03931     -1.32631     12.14850        -0.000657     -0.000695     -0.000929
     -1.79872      5.87057      7.25283        -0.001859     -0.001257      0.000290
      3.35164      1.15285      3.35075        -0.000665     -0.000859     -0.002134
      3.65081      0.89013      6.63155        -0.000721     -0.000382      0.001656
      4.47598      3.40484      6.93853        -0.001098     -0.000294      0.000282
     -4.66300     -1.82357      8.16483        -0.001747     -0.000168     -0.000008
     -1.92860     -0.22787      8.19208        -0.001542      0.000203      0.000124
     -1.91360     -0.27650     11.34474        -0.001120      0.000387      0.000226
     -0.71184      5.03875      6.39099        -0.002233      0.000186     -0.000648
     -0.60317      1.92961      6.48671        -0.002368     -0.000089     -0.000494
     -0.56567      1.96615      3.31449        -0.001804     -0.000209      0.000555
      0.67949     -1.93073      8.20268        -0.003101     -0.000211     -0.000344
      0.71151     -1.92635     11.41139        -0.002668     -0.000567      0.000305
      0.81992     -5.01046      8.30358        -0.002046     -0.000067     -0.001459
      2.01905      0.22973      3.39268        -0.000893     -0.001498      0.000037
      4.87654      1.87701      6.46749        -0.001961     -0.000318      0.000135
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90376598 eV

  ML energy  without entropy=     -320.90376598  ML energy(sigma->0) =     -320.90376598

      MLFF:  cpu time      0.0101: real time      0.0153
     LOOP+:  cpu time      0.0101: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.83753346 E(eV): -.32090377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2123  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34959   -14.13233   -13.97499     0.72458    -0.52996    -0.82871
  in kB     -28.57476   -28.14211   -27.82880     1.44287    -1.05532    -1.65023
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.574     -28.142     -27.829       1.443      -1.055      -1.650
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07483      0.22710      6.51408        -0.000902     -0.000829      0.001050
      0.85205     -3.88576      4.83370         0.011420      0.001338     -0.001347
      2.04100     -3.18116      4.90000         0.011442      0.000700      0.003911
      1.81838     -2.02870      4.88234         0.002404      0.000195      0.000378
     -1.34294      3.44347      8.89122         0.003976      0.000126      0.001779
      2.54327     -3.42631      5.84890         0.001617      0.000558      0.001731
     -1.12464      5.14711      4.83049        -0.001902      0.000028     -0.000222
     -4.24525     -3.35740      7.81930        -0.000135     -0.000114      0.000749
     -3.40108     -0.83905      7.89604        -0.001132      0.000371      0.000855
     -1.79503      0.17854      9.77775         0.001069     -0.000610      0.000075
     -1.80439      1.37946      2.45974        -0.000192      0.000263     -0.001057
     -1.78619      1.14915      7.33139        -0.001050      0.000664      0.000838
     -0.92777      1.82220      4.89410        -0.002678     -0.000191     -0.000019
     -0.77674      3.50664      6.93892         0.000604      0.000056     -0.000494
     -0.79046     -1.31479      7.79321        -0.001243      0.000239     -0.001339
     -0.57541     -1.02710     11.87028        -0.001379     -0.000545      0.001249
     -0.15740     -4.41465      4.72223         0.014157      0.004750     -0.006360
      0.64277     -3.50181      7.71252        -0.001062      0.000038     -0.000425
      0.79124      5.61204      6.63791        -0.001813      0.001661     -0.000474
      0.76208      1.12932      2.91964        -0.001071     -0.000855      0.001835
      0.86965     -1.82195      9.80900        -0.003198     -0.000270      0.000014
      0.84580      1.40510      6.88193        -0.001384     -0.000947     -0.001258
      1.42816     -4.96329      9.80202        -0.002451     -0.000384     -0.000314
      1.88855     -1.21505      7.46047        -0.000919     -0.000084      0.001092
      1.79783     -0.40162      4.86421         0.002132     -0.000984      0.000428
     -2.12445      1.10247     12.19217         0.000020      0.000652     -0.000292
      2.03928     -1.32634     12.14847        -0.000652     -0.000692     -0.000927
     -1.79879      5.87052      7.25284        -0.001849     -0.001248      0.000292
      3.35161      1.15281      3.35067        -0.000661     -0.000851     -0.002123
      3.65078      0.89012      6.63161        -0.000715     -0.000380      0.001647
      4.47594      3.40483      6.93854        -0.001088     -0.000295      0.000285
     -4.66304     -1.82357      8.16483        -0.001739     -0.000165     -0.000007
     -1.92863     -0.22786      8.19208        -0.001532      0.000195      0.000123
     -1.91362     -0.27649     11.34475        -0.001114      0.000377      0.000229
     -0.71189      5.03876      6.39097        -0.002224      0.000186     -0.000645
     -0.60322      1.92961      6.48670        -0.002360     -0.000089     -0.000494
     -0.56570      1.96615      3.31450        -0.001798     -0.000212      0.000556
      0.67943     -1.93073      8.20267        -0.003082     -0.000210     -0.000342
      0.71146     -1.92636     11.41139        -0.002654     -0.000568      0.000305
      0.81988     -5.01046      8.30355        -0.002032     -0.000066     -0.001455
      2.01903      0.22970      3.39268        -0.000885     -0.001489      0.000040
      4.87650      1.87700      6.46750        -0.001946     -0.000318      0.000133
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90380031 eV

  ML energy  without entropy=     -320.90380031  ML energy(sigma->0) =     -320.90380031

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.83909040 E(eV): -.32090380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2124  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34970   -14.13211   -13.97572     0.72464    -0.52953    -0.82891
  in kB     -28.57498   -28.14167   -27.83024     1.44299    -1.05447    -1.65063
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.575     -28.142     -27.830       1.443      -1.054      -1.651
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07481      0.22708      6.51411        -0.000896     -0.000820      0.001047
      0.85262     -3.88570      4.83364         0.011356      0.001340     -0.001347
      2.04157     -3.18113      4.90019         0.011380      0.000701      0.003888
      1.81886     -2.02867      4.88241         0.002392      0.000195      0.000376
     -1.34215      3.44349      8.89157         0.003955      0.000125      0.001771
      2.54359     -3.42620      5.84924         0.001606      0.000556      0.001721
     -1.12471      5.14711      4.83049        -0.001892      0.000037     -0.000221
     -4.24525     -3.35741      7.81932        -0.000137     -0.000115      0.000753
     -3.40113     -0.83904      7.89608        -0.001125      0.000367      0.000847
     -1.79499      0.17852      9.77775         0.001064     -0.000616      0.000076
     -1.80440      1.37947      2.45970        -0.000187      0.000258     -0.001056
     -1.78623      1.14918      7.33142        -0.001042      0.000660      0.000839
     -0.92787      1.82220      4.89410        -0.002673     -0.000197     -0.000018
     -0.77671      3.50664      6.93890         0.000593      0.000055     -0.000497
     -0.79051     -1.31478      7.79317        -0.001235      0.000235     -0.001336
     -0.57546     -1.02711     11.87033        -0.001372     -0.000546      0.001246
     -0.15687     -4.41448      4.72200         0.014076      0.004743     -0.006341
      0.64272     -3.50181      7.71251        -0.001051      0.000038     -0.000426
      0.79117      5.61210      6.63789        -0.001803      0.001648     -0.000467
      0.76204      1.12929      2.91970        -0.001065     -0.000850      0.001831
      0.86954     -1.82196      9.80900        -0.003187     -0.000273      0.000015
      0.84575      1.40506      6.88189        -0.001376     -0.000936     -0.001258
      1.42807     -4.96330      9.80201        -0.002437     -0.000381     -0.000314
      1.88852     -1.21505      7.46050        -0.000913     -0.000078      0.001092
      1.79791     -0.40165      4.86423         0.002125     -0.000979      0.000428
     -2.12445      1.10249     12.19216         0.000020      0.000645     -0.000291
      2.03925     -1.32636     12.14844        -0.000647     -0.000688     -0.000924
     -1.79886      5.87048      7.25285        -0.001839     -0.001240      0.000293
      3.35159      1.15278      3.35059        -0.000658     -0.000843     -0.002112
      3.65075      0.89010      6.63167        -0.000709     -0.000379      0.001639
      4.47590      3.40482      6.93855        -0.001078     -0.000295      0.000287
     -4.66308     -1.82358      8.16483        -0.001730     -0.000163     -0.000007
     -1.92866     -0.22785      8.19208        -0.001521      0.000188      0.000121
     -1.91364     -0.27648     11.34475        -0.001108      0.000366      0.000231
     -0.71193      5.03876      6.39096        -0.002214      0.000186     -0.000642
     -0.60327      1.92961      6.48669        -0.002352     -0.000089     -0.000493
     -0.56574      1.96615      3.31452        -0.001792     -0.000214      0.000558
      0.67936     -1.93073      8.20267        -0.003064     -0.000210     -0.000341
      0.71140     -1.92637     11.41140        -0.002639     -0.000570      0.000306
      0.81984     -5.01047      8.30352        -0.002018     -0.000066     -0.001452
      2.01901      0.22967      3.39268        -0.000878     -0.001479      0.000044
      4.87646      1.87699      6.46750        -0.001932     -0.000319      0.000131
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90383446 eV

  ML energy  without entropy=     -320.90383446  ML energy(sigma->0) =     -320.90383446

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.84064704 E(eV): -.32090383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2125  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34981   -14.13189   -13.97644     0.72470    -0.52910    -0.82911
  in kB     -28.57519   -28.14123   -27.83168     1.44311    -1.05361    -1.65103
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.575     -28.141     -27.832       1.443      -1.054      -1.651
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07479      0.22706      6.51413        -0.000890     -0.000811      0.001045
      0.85318     -3.88564      4.83358         0.011292      0.001342     -0.001347
      2.04214     -3.18110      4.90039         0.011317      0.000701      0.003867
      1.81934     -2.02863      4.88249         0.002379      0.000195      0.000374
     -1.34136      3.44352      8.89192         0.003935      0.000125      0.001763
      2.54392     -3.42609      5.84958         0.001595      0.000554      0.001712
     -1.12478      5.14711      4.83048        -0.001881      0.000046     -0.000220
     -4.24526     -3.35741      7.81935        -0.000140     -0.000115      0.000756
     -3.40117     -0.83902      7.89611        -0.001117      0.000362      0.000839
     -1.79495      0.17850      9.77775         0.001059     -0.000622      0.000077
     -1.80440      1.37948      2.45966        -0.000182      0.000253     -0.001055
     -1.78627      1.14920      7.33144        -0.001033      0.000655      0.000840
     -0.92797      1.82219      4.89410        -0.002668     -0.000202     -0.000018
     -0.77669      3.50664      6.93889         0.000583      0.000055     -0.000500
     -0.79055     -1.31477      7.79312        -0.001228      0.000231     -0.001332
     -0.57551     -1.02713     11.87037        -0.001364     -0.000547      0.001244
     -0.15634     -4.41431      4.72177         0.013995      0.004735     -0.006322
      0.64268     -3.50181      7.71249        -0.001039      0.000038     -0.000427
      0.79110      5.61216      6.63787        -0.001793      0.001634     -0.000461
      0.76200      1.12926      2.91977        -0.001058     -0.000844      0.001828
      0.86942     -1.82197      9.80900        -0.003176     -0.000276      0.000016
      0.84569      1.40502      6.88184        -0.001367     -0.000925     -0.001258
      1.42798     -4.96332      9.80199        -0.002424     -0.000377     -0.000314
      1.88848     -1.21506      7.46054        -0.000908     -0.000072      0.001092
      1.79799     -0.40169      4.86424         0.002118     -0.000974      0.000428
     -2.12445      1.10252     12.19215         0.000019      0.000639     -0.000290
      2.03923     -1.32639     12.14840        -0.000641     -0.000685     -0.000922
     -1.79893      5.87043      7.25286        -0.001829     -0.001232      0.000295
      3.35157      1.15275      3.35051        -0.000654     -0.000834     -0.002101
      3.65073      0.89009      6.63173        -0.000703     -0.000377      0.001631
      4.47585      3.40481      6.93856        -0.001068     -0.000296      0.000289
     -4.66311     -1.82358      8.16483        -0.001721     -0.000160     -0.000006
     -1.92870     -0.22785      8.19208        -0.001511      0.000180      0.000120
     -1.91367     -0.27647     11.34476        -0.001102      0.000356      0.000234
     -0.71198      5.03876      6.39094        -0.002205      0.000186     -0.000638
     -0.60332      1.92961      6.48668        -0.002343     -0.000088     -0.000492
     -0.56578      1.96614      3.31453        -0.001786     -0.000217      0.000559
      0.67930     -1.93074      8.20266        -0.003046     -0.000210     -0.000339
      0.71134     -1.92638     11.41140        -0.002624     -0.000571      0.000306
      0.81979     -5.01047      8.30349        -0.002004     -0.000065     -0.001448
      2.01899      0.22964      3.39268        -0.000870     -0.001469      0.000048
      4.87641      1.87699      6.46750        -0.001917     -0.000319      0.000128
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90386843 eV

  ML energy  without entropy=     -320.90386843  ML energy(sigma->0) =     -320.90386843

      MLFF:  cpu time      0.0104: real time      0.0170
     LOOP+:  cpu time      0.0104: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.84220339 E(eV): -.32090387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2126  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34992   -14.13167   -13.97716     0.72476    -0.52867    -0.82931
  in kB     -28.57540   -28.14079   -27.83312     1.44323    -1.05276    -1.65143
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.575     -28.141     -27.833       1.443      -1.053      -1.651
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07477      0.22704      6.51415        -0.000883     -0.000802      0.001042
      0.85375     -3.88557      4.83352         0.011229      0.001344     -0.001346
      2.04271     -3.18106      4.90058         0.011254      0.000701      0.003845
      1.81982     -2.02859      4.88257         0.002367      0.000196      0.000371
     -1.34057      3.44354      8.89227         0.003914      0.000125      0.001755
      2.54425     -3.42598      5.84993         0.001584      0.000552      0.001703
     -1.12485      5.14711      4.83047        -0.001871      0.000056     -0.000218
     -4.24526     -3.35742      7.81937        -0.000142     -0.000116      0.000759
     -3.40121     -0.83901      7.89614        -0.001109      0.000357      0.000831
     -1.79491      0.17849      9.77775         0.001054     -0.000628      0.000079
     -1.80441      1.37949      2.45962        -0.000177      0.000248     -0.001054
     -1.78631      1.14923      7.33147        -0.001024      0.000651      0.000840
     -0.92806      1.82219      4.89410        -0.002663     -0.000208     -0.000017
     -0.77666      3.50664      6.93887         0.000572      0.000055     -0.000502
     -0.79060     -1.31476      7.79307        -0.001220      0.000228     -0.001329
     -0.57556     -1.02715     11.87042        -0.001357     -0.000547      0.001241
     -0.15581     -4.41413      4.72154         0.013914      0.004727     -0.006303
      0.64264     -3.50181      7.71248        -0.001028      0.000038     -0.000428
      0.79103      5.61223      6.63785        -0.001784      0.001621     -0.000454
      0.76196      1.12923      2.91983        -0.001052     -0.000839      0.001824
      0.86930     -1.82197      9.80900        -0.003164     -0.000278      0.000016
      0.84564      1.40499      6.88180        -0.001359     -0.000915     -0.001258
      1.42789     -4.96333      9.80198        -0.002410     -0.000374     -0.000314
      1.88845     -1.21506      7.46058        -0.000902     -0.000066      0.001091
      1.79806     -0.40172      4.86426         0.002110     -0.000969      0.000428
     -2.12445      1.10254     12.19214         0.000018      0.000632     -0.000288
      2.03920     -1.32642     12.14837        -0.000636     -0.000682     -0.000920
     -1.79900      5.87038      7.25287        -0.001818     -0.001224      0.000296
      3.35154      1.15271      3.35043        -0.000651     -0.000826     -0.002090
      3.65070      0.89007      6.63179        -0.000697     -0.000375      0.001622
      4.47581      3.40480      6.93856        -0.001058     -0.000297      0.000291
     -4.66315     -1.82358      8.16483        -0.001712     -0.000158     -0.000005
     -1.92873     -0.22784      8.19209        -0.001501      0.000173      0.000119
     -1.91369     -0.27646     11.34476        -0.001096      0.000346      0.000236
     -0.71203      5.03877      6.39093        -0.002195      0.000187     -0.000634
     -0.60337      1.92960      6.48667        -0.002335     -0.000088     -0.000491
     -0.56582      1.96614      3.31454        -0.001780     -0.000220      0.000560
      0.67923     -1.93074      8.20265        -0.003028     -0.000210     -0.000338
      0.71129     -1.92639     11.41141        -0.002610     -0.000572      0.000307
      0.81975     -5.01047      8.30346        -0.001990     -0.000065     -0.001444
      2.01897      0.22960      3.39268        -0.000862     -0.001459      0.000052
      4.87637      1.87698      6.46751        -0.001902     -0.000319      0.000126
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90390221 eV

  ML energy  without entropy=     -320.90390221  ML energy(sigma->0) =     -320.90390221

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.84375944 E(eV): -.32090390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2127  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35002   -14.13145   -13.97788     0.72482    -0.52824    -0.82951
  in kB     -28.57561   -28.14035   -27.83456     1.44336    -1.05190    -1.65182
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.575     -28.140     -27.835       1.443      -1.052      -1.652
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07475      0.22702      6.51417        -0.000877     -0.000793      0.001039
      0.85432     -3.88551      4.83345         0.011165      0.001346     -0.001346
      2.04328     -3.18103      4.90078         0.011191      0.000702      0.003823
      1.82029     -2.02856      4.88264         0.002355      0.000196      0.000369
     -1.33978      3.44357      8.89262         0.003894      0.000125      0.001747
      2.54457     -3.42587      5.85027         0.001573      0.000550      0.001694
     -1.12492      5.14710      4.83046        -0.001861      0.000065     -0.000217
     -4.24527     -3.35742      7.81940        -0.000144     -0.000116      0.000763
     -3.40126     -0.83899      7.89618        -0.001102      0.000352      0.000823
     -1.79487      0.17847      9.77776         0.001049     -0.000633      0.000080
     -1.80442      1.37950      2.45959        -0.000172      0.000243     -0.001053
     -1.78635      1.14925      7.33150        -0.001016      0.000646      0.000841
     -0.92816      1.82219      4.89410        -0.002658     -0.000214     -0.000016
     -0.77664      3.50664      6.93885         0.000561      0.000054     -0.000505
     -0.79065     -1.31475      7.79302        -0.001212      0.000224     -0.001326
     -0.57561     -1.02717     11.87046        -0.001349     -0.000548      0.001238
     -0.15528     -4.41396      4.72131         0.013833      0.004719     -0.006284
      0.64260     -3.50180      7.71246        -0.001016      0.000038     -0.000429
      0.79097      5.61229      6.63783        -0.001774      0.001608     -0.000448
      0.76192      1.12920      2.91990        -0.001046     -0.000833      0.001820
      0.86918     -1.82198      9.80900        -0.003152     -0.000281      0.000017
      0.84559      1.40495      6.88175        -0.001351     -0.000904     -0.001257
      1.42780     -4.96335      9.80197        -0.002397     -0.000371     -0.000314
      1.88841     -1.21507      7.46062        -0.000896     -0.000061      0.001091
      1.79814     -0.40176      4.86427         0.002103     -0.000965      0.000428
     -2.12445      1.10257     12.19213         0.000018      0.000626     -0.000287
      2.03918     -1.32644     12.14834        -0.000631     -0.000678     -0.000918
     -1.79907      5.87034      7.25288        -0.001808     -0.001216      0.000297
      3.35152      1.15268      3.35035        -0.000647     -0.000819     -0.002079
      3.65067      0.89006      6.63185        -0.000692     -0.000373      0.001614
      4.47577      3.40479      6.93857        -0.001049     -0.000297      0.000293
     -4.66319     -1.82359      8.16483        -0.001704     -0.000156     -0.000004
     -1.92876     -0.22784      8.19209        -0.001490      0.000166      0.000118
     -1.91371     -0.27645     11.34476        -0.001090      0.000335      0.000238
     -0.71207      5.03877      6.39092        -0.002186      0.000187     -0.000631
     -0.60341      1.92960      6.48666        -0.002327     -0.000087     -0.000491
     -0.56585      1.96614      3.31455        -0.001773     -0.000223      0.000561
      0.67917     -1.93075      8.20264        -0.003010     -0.000210     -0.000336
      0.71123     -1.92641     11.41141        -0.002595     -0.000573      0.000307
      0.81970     -5.01047      8.30343        -0.001976     -0.000064     -0.001439
      2.01895      0.22957      3.39268        -0.000854     -0.001449      0.000056
      4.87633      1.87698      6.46751        -0.001888     -0.000320      0.000123
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90393581 eV

  ML energy  without entropy=     -320.90393581  ML energy(sigma->0) =     -320.90393581

      MLFF:  cpu time      0.0107: real time      0.0139
     LOOP+:  cpu time      0.0107: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.84531520 E(eV): -.32090394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2128  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35013   -14.13123   -13.97861     0.72489    -0.52781    -0.82970
  in kB     -28.57582   -28.13991   -27.83600     1.44349    -1.05105    -1.65221
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.575     -28.140     -27.836       1.444      -1.051      -1.652
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07473      0.22701      6.51420        -0.000871     -0.000784      0.001037
      0.85489     -3.88545      4.83339         0.011102      0.001348     -0.001345
      2.04384     -3.18100      4.90097         0.011128      0.000702      0.003802
      1.82077     -2.02852      4.88272         0.002342      0.000196      0.000366
     -1.33899      3.44359      8.89297         0.003874      0.000124      0.001738
      2.54490     -3.42576      5.85061         0.001562      0.000548      0.001686
     -1.12499      5.14710      4.83045        -0.001851      0.000074     -0.000216
     -4.24527     -3.35742      7.81943        -0.000146     -0.000117      0.000766
     -3.40130     -0.83898      7.89621        -0.001094      0.000348      0.000814
     -1.79483      0.17845      9.77776         0.001044     -0.000639      0.000081
     -1.80443      1.37952      2.45955        -0.000167      0.000238     -0.001052
     -1.78639      1.14928      7.33153        -0.001008      0.000642      0.000842
     -0.92826      1.82218      4.89410        -0.002653     -0.000220     -0.000016
     -0.77661      3.50665      6.93884         0.000550      0.000054     -0.000508
     -0.79069     -1.31474      7.79297        -0.001204      0.000220     -0.001323
     -0.57566     -1.02719     11.87051        -0.001342     -0.000548      0.001235
     -0.15475     -4.41379      4.72107         0.013753      0.004711     -0.006264
      0.64256     -3.50180      7.71245        -0.001004      0.000038     -0.000430
      0.79090      5.61235      6.63781        -0.001764      0.001594     -0.000441
      0.76188      1.12916      2.91997        -0.001040     -0.000828      0.001816
      0.86907     -1.82199      9.80900        -0.003141     -0.000284      0.000018
      0.84554      1.40491      6.88171        -0.001342     -0.000894     -0.001257
      1.42770     -4.96336      9.80196        -0.002384     -0.000367     -0.000314
      1.88838     -1.21507      7.46066        -0.000890     -0.000055      0.001090
      1.79822     -0.40180      4.86429         0.002095     -0.000960      0.000428
     -2.12445      1.10259     12.19212         0.000017      0.000619     -0.000287
      2.03916     -1.32647     12.14830        -0.000627     -0.000675     -0.000916
     -1.79914      5.87029      7.25289        -0.001798     -0.001208      0.000298
      3.35149      1.15265      3.35027        -0.000644     -0.000811     -0.002068
      3.65064      0.89005      6.63192        -0.000686     -0.000371      0.001606
      4.47573      3.40478      6.93858        -0.001039     -0.000298      0.000295
     -4.66322     -1.82359      8.16483        -0.001695     -0.000153     -0.000003
     -1.92880     -0.22783      8.19209        -0.001480      0.000159      0.000117
     -1.91374     -0.27644     11.34477        -0.001084      0.000325      0.000240
     -0.71212      5.03878      6.39090        -0.002177      0.000188     -0.000627
     -0.60346      1.92960      6.48665        -0.002319     -0.000087     -0.000490
     -0.56589      1.96613      3.31456        -0.001767     -0.000225      0.000562
      0.67910     -1.93075      8.20264        -0.002991     -0.000210     -0.000335
      0.71117     -1.92642     11.41142        -0.002581     -0.000574      0.000308
      0.81966     -5.01047      8.30340        -0.001962     -0.000063     -0.001435
      2.01893      0.22954      3.39268        -0.000846     -0.001438      0.000060
      4.87629      1.87697      6.46751        -0.001873     -0.000320      0.000120
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90396923 eV

  ML energy  without entropy=     -320.90396923  ML energy(sigma->0) =     -320.90396923

      MLFF:  cpu time      0.0115: real time      0.0120
     LOOP+:  cpu time      0.0115: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.84687066 E(eV): -.32090397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2129  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35023   -14.13100   -13.97933     0.72495    -0.52739    -0.82990
  in kB     -28.57602   -28.13947   -27.83745     1.44362    -1.05020    -1.65260
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.576     -28.139     -27.837       1.444      -1.050      -1.653
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07471      0.22699      6.51422        -0.000865     -0.000775      0.001034
      0.85546     -3.88538      4.83333         0.011037      0.001349     -0.001345
      2.04441     -3.18096      4.90117         0.011065      0.000703      0.003780
      1.82125     -2.02848      4.88280         0.002330      0.000197      0.000364
     -1.33820      3.44362      8.89333         0.003854      0.000124      0.001730
      2.54523     -3.42565      5.85096         0.001552      0.000546      0.001677
     -1.12506      5.14710      4.83044        -0.001841      0.000083     -0.000214
     -4.24527     -3.35743      7.81945        -0.000148     -0.000117      0.000769
     -3.40134     -0.83896      7.89624        -0.001087      0.000343      0.000806
     -1.79479      0.17843      9.77776         0.001039     -0.000645      0.000082
     -1.80444      1.37953      2.45951        -0.000162      0.000233     -0.001051
     -1.78643      1.14930      7.33156        -0.000999      0.000637      0.000842
     -0.92835      1.82217      4.89410        -0.002647     -0.000226     -0.000016
     -0.77659      3.50665      6.93882         0.000540      0.000054     -0.000510
     -0.79074     -1.31473      7.79292        -0.001196      0.000216     -0.001320
     -0.57572     -1.02721     11.87055        -0.001334     -0.000549      0.001232
     -0.15422     -4.41362      4.72084         0.013673      0.004704     -0.006245
      0.64252     -3.50180      7.71243        -0.000993      0.000039     -0.000431
      0.79083      5.61242      6.63779        -0.001755      0.001581     -0.000435
      0.76184      1.12913      2.92003        -0.001034     -0.000822      0.001812
      0.86895     -1.82200      9.80900        -0.003129     -0.000287      0.000018
      0.84548      1.40487      6.88167        -0.001334     -0.000884     -0.001256
      1.42761     -4.96338      9.80195        -0.002371     -0.000364     -0.000313
      1.88834     -1.21508      7.46070        -0.000884     -0.000050      0.001090
      1.79830     -0.40183      4.86430         0.002088     -0.000955      0.000428
     -2.12445      1.10262     12.19211         0.000017      0.000613     -0.000286
      2.03913     -1.32649     12.14827        -0.000622     -0.000671     -0.000913
     -1.79921      5.87024      7.25290        -0.001787     -0.001201      0.000298
      3.35147      1.15262      3.35020        -0.000641     -0.000803     -0.002057
      3.65062      0.89003      6.63198        -0.000680     -0.000369      0.001598
      4.47569      3.40477      6.93859        -0.001029     -0.000298      0.000297
     -4.66326     -1.82359      8.16483        -0.001686     -0.000151     -0.000002
     -1.92883     -0.22783      8.19209        -0.001469      0.000152      0.000117
     -1.91376     -0.27643     11.34477        -0.001078      0.000315      0.000242
     -0.71217      5.03878      6.39089        -0.002168      0.000188     -0.000623
     -0.60351      1.92960      6.48664        -0.002311     -0.000087     -0.000489
     -0.56593      1.96613      3.31457        -0.001761     -0.000228      0.000563
      0.67903     -1.93076      8.20263        -0.002973     -0.000210     -0.000333
      0.71112     -1.92643     11.41143        -0.002567     -0.000574      0.000308
      0.81962     -5.01047      8.30337        -0.001949     -0.000062     -0.001430
      2.01891      0.22951      3.39268        -0.000838     -0.001428      0.000064
      4.87624      1.87696      6.46752        -0.001859     -0.000320      0.000118
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90400246 eV

  ML energy  without entropy=     -320.90400246  ML energy(sigma->0) =     -320.90400246

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.84842583 E(eV): -.32090400E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2130  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35033   -14.13078   -13.98006     0.72502    -0.52696    -0.83009
  in kB     -28.57622   -28.13903   -27.83889     1.44376    -1.04935    -1.65299
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.576     -28.139     -27.839       1.444      -1.049      -1.653
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07469      0.22697      6.51424        -0.000859     -0.000766      0.001031
      0.85603     -3.88532      4.83326         0.010974      0.001350     -0.001345
      2.04498     -3.18093      4.90136         0.011002      0.000703      0.003759
      1.82173     -2.02845      4.88287         0.002318      0.000197      0.000361
     -1.33741      3.44364      8.89368         0.003834      0.000124      0.001722
      2.54555     -3.42554      5.85130         0.001541      0.000544      0.001668
     -1.12513      5.14710      4.83044        -0.001831      0.000092     -0.000213
     -4.24528     -3.35743      7.81948        -0.000150     -0.000118      0.000772
     -3.40138     -0.83895      7.89627        -0.001079      0.000338      0.000798
     -1.79475      0.17841      9.77776         0.001033     -0.000651      0.000082
     -1.80445      1.37954      2.45947        -0.000158      0.000228     -0.001050
     -1.78647      1.14933      7.33159        -0.000991      0.000633      0.000843
     -0.92845      1.82217      4.89410        -0.002642     -0.000231     -0.000015
     -0.77656      3.50665      6.93880         0.000529      0.000053     -0.000513
     -0.79079     -1.31472      7.79287        -0.001189      0.000213     -0.001316
     -0.57577     -1.02723     11.87060        -0.001327     -0.000550      0.001229
     -0.15369     -4.41345      4.72061         0.013594      0.004696     -0.006225
      0.64247     -3.50180      7.71242        -0.000981      0.000039     -0.000432
      0.79076      5.61248      6.63777        -0.001745      0.001568     -0.000428
      0.76180      1.12910      2.92010        -0.001027     -0.000817      0.001808
      0.86883     -1.82201      9.80900        -0.003117     -0.000290      0.000019
      0.84543      1.40484      6.88162        -0.001325     -0.000873     -0.001256
      1.42752     -4.96339      9.80194        -0.002357     -0.000361     -0.000313
      1.88831     -1.21508      7.46074        -0.000879     -0.000044      0.001089
      1.79838     -0.40187      4.86432         0.002080     -0.000950      0.000428
     -2.12445      1.10264     12.19210         0.000017      0.000606     -0.000285
      2.03911     -1.32652     12.14824        -0.000617     -0.000668     -0.000911
     -1.79928      5.87019      7.25291        -0.001777     -0.001194      0.000299
      3.35144      1.15258      3.35012        -0.000637     -0.000795     -0.002046
      3.65059      0.89002      6.63204        -0.000674     -0.000367      0.001589
      4.47564      3.40476      6.93860        -0.001019     -0.000298      0.000299
     -4.66330     -1.82360      8.16483        -0.001677     -0.000149     -0.000001
     -1.92886     -0.22782      8.19210        -0.001459      0.000145      0.000117
     -1.91379     -0.27642     11.34478        -0.001072      0.000305      0.000244
     -0.71221      5.03878      6.39088        -0.002159      0.000189     -0.000619
     -0.60356      1.92960      6.48663        -0.002302     -0.000087     -0.000488
     -0.56597      1.96612      3.31458        -0.001755     -0.000231      0.000564
      0.67897     -1.93076      8.20262        -0.002955     -0.000210     -0.000332
      0.71106     -1.92644     11.41143        -0.002552     -0.000575      0.000309
      0.81957     -5.01047      8.30334        -0.001935     -0.000061     -0.001426
      2.01889      0.22948      3.39268        -0.000830     -0.001417      0.000068
      4.87620      1.87696      6.46752        -0.001844     -0.000321      0.000115
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90403552 eV

  ML energy  without entropy=     -320.90403552  ML energy(sigma->0) =     -320.90403552

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.84998071 E(eV): -.32090404E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2131  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35043   -14.13056   -13.98079     0.72509    -0.52654    -0.83029
  in kB     -28.57642   -28.13859   -27.84034     1.44389    -1.04850    -1.65337
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.576     -28.139     -27.840       1.444      -1.049      -1.653
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07467      0.22695      6.51427        -0.000853     -0.000758      0.001029
      0.85660     -3.88526      4.83320         0.010910      0.001352     -0.001344
      2.04555     -3.18090      4.90156         0.010940      0.000703      0.003737
      1.82220     -2.02841      4.88295         0.002305      0.000197      0.000359
     -1.33662      3.44366      8.89403         0.003813      0.000124      0.001714
      2.54587     -3.42543      5.85165         0.001530      0.000542      0.001659
     -1.12520      5.14710      4.83043        -0.001821      0.000101     -0.000211
     -4.24528     -3.35744      7.81950        -0.000152     -0.000118      0.000776
     -3.40143     -0.83894      7.89631        -0.001071      0.000334      0.000790
     -1.79471      0.17839      9.77777         0.001028     -0.000657      0.000082
     -1.80445      1.37955      2.45943        -0.000153      0.000223     -0.001049
     -1.78651      1.14935      7.33162        -0.000983      0.000629      0.000843
     -0.92855      1.82216      4.89410        -0.002636     -0.000237     -0.000015
     -0.77654      3.50665      6.93879         0.000519      0.000052     -0.000515
     -0.79083     -1.31471      7.79283        -0.001181      0.000209     -0.001313
     -0.57582     -1.02725     11.87064        -0.001319     -0.000550      0.001226
     -0.15316     -4.41327      4.72037         0.013514      0.004688     -0.006205
      0.64243     -3.50180      7.71240        -0.000970      0.000039     -0.000433
      0.79070      5.61254      6.63775        -0.001736      0.001554     -0.000422
      0.76176      1.12907      2.92017        -0.001021     -0.000812      0.001804
      0.86871     -1.82202      9.80900        -0.003105     -0.000292      0.000020
      0.84538      1.40480      6.88157        -0.001317     -0.000863     -0.001255
      1.42743     -4.96340      9.80193        -0.002344     -0.000358     -0.000313
      1.88827     -1.21509      7.46078        -0.000873     -0.000039      0.001088
      1.79846     -0.40191      4.86433         0.002073     -0.000945      0.000429
     -2.12445      1.10267     12.19209         0.000017      0.000599     -0.000285
      2.03908     -1.32654     12.14820        -0.000612     -0.000664     -0.000909
     -1.79935      5.87015      7.25292        -0.001766     -0.001186      0.000299
      3.35142      1.15255      3.35004        -0.000634     -0.000788     -0.002036
      3.65056      0.89000      6.63210        -0.000669     -0.000365      0.001581
      4.47560      3.40475      6.93861        -0.001009     -0.000299      0.000301
     -4.66333     -1.82360      8.16483        -0.001669     -0.000146     -0.000000
     -1.92889     -0.22782      8.19210        -0.001449      0.000138      0.000116
     -1.91381     -0.27641     11.34478        -0.001066      0.000295      0.000246
     -0.71226      5.03879      6.39086        -0.002150      0.000190     -0.000616
     -0.60361      1.92959      6.48662        -0.002294     -0.000086     -0.000487
     -0.56600      1.96612      3.31459        -0.001748     -0.000234      0.000566
      0.67890     -1.93077      8.20262        -0.002937     -0.000210     -0.000330
      0.71101     -1.92645     11.41144        -0.002538     -0.000576      0.000309
      0.81953     -5.01048      8.30331        -0.001922     -0.000060     -0.001421
      2.01888      0.22945      3.39268        -0.000822     -0.001407      0.000073
      4.87616      1.87695      6.46752        -0.001829     -0.000321      0.000112
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90406839 eV

  ML energy  without entropy=     -320.90406839  ML energy(sigma->0) =     -320.90406839

      MLFF:  cpu time      0.0103: real time      0.0149
     LOOP+:  cpu time      0.0103: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.85153529 E(eV): -.32090407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2132  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35053   -14.13034   -13.98152     0.72516    -0.52611    -0.83048
  in kB     -28.57662   -28.13815   -27.84179     1.44403    -1.04766    -1.65376
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.576     -28.138     -27.842       1.444      -1.048      -1.654
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07465      0.22693      6.51429        -0.000847     -0.000749      0.001026
      0.85716     -3.88519      4.83313         0.010848      0.001354     -0.001344
      2.04612     -3.18086      4.90175         0.010878      0.000704      0.003716
      1.82268     -2.02837      4.88302         0.002293      0.000198      0.000357
     -1.33583      3.44369      8.89438         0.003792      0.000124      0.001706
      2.54620     -3.42532      5.85199         0.001519      0.000540      0.001650
     -1.12527      5.14710      4.83042        -0.001811      0.000110     -0.000210
     -4.24529     -3.35744      7.81953        -0.000154     -0.000119      0.000779
     -3.40147     -0.83892      7.89634        -0.001063      0.000329      0.000781
     -1.79467      0.17836      9.77777         0.001022     -0.000662      0.000083
     -1.80446      1.37956      2.45940        -0.000148      0.000218     -0.001048
     -1.78655      1.14938      7.33165        -0.000974      0.000624      0.000844
     -0.92865      1.82216      4.89409        -0.002631     -0.000243     -0.000015
     -0.77651      3.50665      6.93877         0.000508      0.000052     -0.000518
     -0.79088     -1.31470      7.79278        -0.001174      0.000205     -0.001310
     -0.57587     -1.02727     11.87069        -0.001312     -0.000551      0.001223
     -0.15263     -4.41310      4.72014         0.013434      0.004680     -0.006185
      0.64239     -3.50180      7.71239        -0.000958      0.000039     -0.000434
      0.79063      5.61261      6.63774        -0.001726      0.001541     -0.000415
      0.76172      1.12904      2.92023        -0.001014     -0.000806      0.001800
      0.86860     -1.82203      9.80900        -0.003093     -0.000295      0.000020
      0.84533      1.40476      6.88153        -0.001308     -0.000853     -0.001254
      1.42734     -4.96342      9.80191        -0.002331     -0.000355     -0.000312
      1.88824     -1.21509      7.46082        -0.000867     -0.000034      0.001088
      1.79853     -0.40194      4.86435         0.002065     -0.000940      0.000428
     -2.12445      1.10269     12.19208         0.000017      0.000592     -0.000284
      2.03906     -1.32657     12.14817        -0.000607     -0.000661     -0.000906
     -1.79942      5.87010      7.25293        -0.001756     -0.001179      0.000300
      3.35139      1.15252      3.34996        -0.000631     -0.000780     -0.002025
      3.65053      0.88999      6.63216        -0.000663     -0.000363      0.001573
      4.47556      3.40474      6.93862        -0.000999     -0.000299      0.000303
     -4.66337     -1.82361      8.16483        -0.001660     -0.000144      0.000001
     -1.92893     -0.22781      8.19210        -0.001438      0.000131      0.000116
     -1.91383     -0.27640     11.34479        -0.001060      0.000285      0.000248
     -0.71231      5.03879      6.39085        -0.002141      0.000191     -0.000612
     -0.60366      1.92959      6.48661        -0.002286     -0.000086     -0.000487
     -0.56604      1.96612      3.31460        -0.001742     -0.000236      0.000567
      0.67884     -1.93077      8.20261        -0.002919     -0.000210     -0.000329
      0.71095     -1.92646     11.41145        -0.002524     -0.000577      0.000310
      0.81949     -5.01048      8.30328        -0.001909     -0.000058     -0.001416
      2.01886      0.22941      3.39268        -0.000815     -0.001396      0.000077
      4.87612      1.87694      6.46753        -0.001815     -0.000321      0.000109
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90410108 eV

  ML energy  without entropy=     -320.90410108  ML energy(sigma->0) =     -320.90410108

      MLFF:  cpu time      0.0101: real time      0.0143
     LOOP+:  cpu time      0.0101: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.85308958 E(eV): -.32090410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2133  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35062   -14.13012   -13.98224     0.72523    -0.52569    -0.83067
  in kB     -28.57681   -28.13771   -27.84324     1.44418    -1.04682    -1.65414
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.576     -28.138     -27.843       1.444      -1.047      -1.654
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07463      0.22691      6.51431        -0.000841     -0.000740      0.001023
      0.85773     -3.88513      4.83307         0.010785      0.001355     -0.001343
      2.04669     -3.18083      4.90194         0.010816      0.000704      0.003694
      1.82316     -2.02833      4.88310         0.002281      0.000198      0.000354
     -1.33504      3.44371      8.89474         0.003772      0.000123      0.001698
      2.54652     -3.42521      5.85233         0.001509      0.000538      0.001641
     -1.12534      5.14710      4.83041        -0.001801      0.000119     -0.000209
     -4.24529     -3.35744      7.81956        -0.000156     -0.000119      0.000781
     -3.40151     -0.83891      7.89637        -0.001056      0.000325      0.000773
     -1.79463      0.17834      9.77777         0.001017     -0.000668      0.000083
     -1.80447      1.37957      2.45936        -0.000144      0.000213     -0.001047
     -1.78659      1.14940      7.33168        -0.000966      0.000620      0.000844
     -0.92874      1.82215      4.89409        -0.002625     -0.000248     -0.000014
     -0.77649      3.50666      6.93875         0.000498      0.000051     -0.000520
     -0.79093     -1.31469      7.79273        -0.001166      0.000202     -0.001306
     -0.57592     -1.02729     11.87073        -0.001304     -0.000551      0.001220
     -0.15210     -4.41292      4.71990         0.013353      0.004671     -0.006165
      0.64235     -3.50180      7.71237        -0.000947      0.000039     -0.000435
      0.79056      5.61267      6.63772        -0.001716      0.001528     -0.000408
      0.76168      1.12900      2.92030        -0.001008     -0.000801      0.001796
      0.86848     -1.82204      9.80900        -0.003081     -0.000297      0.000021
      0.84528      1.40473      6.88148        -0.001300     -0.000843     -0.001254
      1.42725     -4.96343      9.80190        -0.002318     -0.000352     -0.000312
      1.88821     -1.21509      7.46086        -0.000862     -0.000028      0.001087
      1.79861     -0.40198      4.86436         0.002058     -0.000934      0.000428
     -2.12445      1.10272     12.19207         0.000017      0.000586     -0.000283
      2.03903     -1.32659     12.14813        -0.000603     -0.000658     -0.000904
     -1.79948      5.87005      7.25294        -0.001745     -0.001171      0.000301
      3.35137      1.15249      3.34988        -0.000627     -0.000773     -0.002014
      3.65051      0.88997      6.63222        -0.000657     -0.000361      0.001564
      4.47552      3.40473      6.93863        -0.000989     -0.000300      0.000304
     -4.66341     -1.82361      8.16483        -0.001652     -0.000141      0.000002
     -1.92896     -0.22781      8.19210        -0.001428      0.000124      0.000116
     -1.91386     -0.27640     11.34479        -0.001055      0.000275      0.000250
     -0.71235      5.03879      6.39083        -0.002132      0.000191     -0.000608
     -0.60371      1.92959      6.48660        -0.002278     -0.000086     -0.000486
     -0.56608      1.96611      3.31462        -0.001736     -0.000239      0.000568
      0.67877     -1.93077      8.20260        -0.002901     -0.000210     -0.000327
      0.71089     -1.92647     11.41145        -0.002510     -0.000577      0.000310
      0.81944     -5.01048      8.30325        -0.001896     -0.000057     -0.001411
      2.01884      0.22938      3.39268        -0.000807     -0.001386      0.000081
      4.87608      1.87694      6.46753        -0.001801     -0.000322      0.000107
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90413360 eV

  ML energy  without entropy=     -320.90413360  ML energy(sigma->0) =     -320.90413360

      MLFF:  cpu time      0.0111: real time      0.0130
     LOOP+:  cpu time      0.0111: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.85464358 E(eV): -.32090413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2134  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35072   -14.12989   -13.98297     0.72531    -0.52526    -0.83086
  in kB     -28.57700   -28.13726   -27.84469     1.44432    -1.04597    -1.65452
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.577     -28.137     -27.845       1.444      -1.046      -1.655
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07461      0.22689      6.51433        -0.000835     -0.000731      0.001020
      0.85830     -3.88506      4.83300         0.010722      0.001357     -0.001343
      2.04725     -3.18079      4.90214         0.010754      0.000704      0.003673
      1.82364     -2.02830      4.88318         0.002268      0.000198      0.000352
     -1.33425      3.44374      8.89509         0.003751      0.000123      0.001690
      2.54684     -3.42510      5.85268         0.001498      0.000536      0.001632
     -1.12541      5.14710      4.83040        -0.001790      0.000127     -0.000207
     -4.24530     -3.35745      7.81958        -0.000159     -0.000120      0.000784
     -3.40155     -0.83889      7.89640        -0.001048      0.000320      0.000765
     -1.79459      0.17832      9.77777         0.001011     -0.000673      0.000083
     -1.80448      1.37958      2.45932        -0.000139      0.000209     -0.001046
     -1.78663      1.14943      7.33171        -0.000958      0.000616      0.000844
     -0.92884      1.82214      4.89409        -0.002619     -0.000254     -0.000014
     -0.77647      3.50666      6.93873         0.000487      0.000051     -0.000522
     -0.79097     -1.31468      7.79268        -0.001158      0.000198     -0.001303
     -0.57597     -1.02731     11.87078        -0.001297     -0.000552      0.001216
     -0.15158     -4.41275      4.71967         0.013274      0.004663     -0.006145
      0.64231     -3.50179      7.71236        -0.000936      0.000039     -0.000436
      0.79049      5.61273      6.63770        -0.001707      0.001515     -0.000402
      0.76164      1.12897      2.92037        -0.001001     -0.000796      0.001792
      0.86836     -1.82205      9.80900        -0.003069     -0.000300      0.000021
      0.84523      1.40469      6.88144        -0.001292     -0.000833     -0.001253
      1.42716     -4.96345      9.80189        -0.002304     -0.000349     -0.000312
      1.88817     -1.21510      7.46090        -0.000856     -0.000023      0.001086
      1.79869     -0.40202      4.86438         0.002050     -0.000929      0.000428
     -2.12444      1.10274     12.19206         0.000017      0.000579     -0.000282
      2.03901     -1.32662     12.14810        -0.000598     -0.000654     -0.000902
     -1.79955      5.87001      7.25295        -0.001735     -0.001164      0.000301
      3.35134      1.15245      3.34980        -0.000623     -0.000765     -0.002004
      3.65048      0.88996      6.63228        -0.000652     -0.000359      0.001556
      4.47548      3.40472      6.93864        -0.000980     -0.000300      0.000306
     -4.66345     -1.82361      8.16483        -0.001643     -0.000139      0.000002
     -1.92899     -0.22780      8.19211        -0.001418      0.000117      0.000116
     -1.91388     -0.27639     11.34479        -0.001049      0.000265      0.000252
     -0.71240      5.03880      6.39082        -0.002123      0.000192     -0.000604
     -0.60376      1.92959      6.48659        -0.002269     -0.000086     -0.000485
     -0.56612      1.96611      3.31463        -0.001730     -0.000242      0.000569
      0.67871     -1.93078      8.20259        -0.002883     -0.000209     -0.000326
      0.71084     -1.92649     11.41146        -0.002495     -0.000578      0.000310
      0.81940     -5.01048      8.30322        -0.001883     -0.000056     -0.001406
      2.01882      0.22935      3.39268        -0.000799     -0.001376      0.000084
      4.87604      1.87693      6.46753        -0.001786     -0.000322      0.000105
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90416593 eV

  ML energy  without entropy=     -320.90416593  ML energy(sigma->0) =     -320.90416593

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.85619728 E(eV): -.32090417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2135  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35049   -14.12967   -13.98344     0.72537    -0.52483    -0.83134
  in kB     -28.57654   -28.13682   -27.84563     1.44444    -1.04511    -1.65547
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.576     -28.137     -27.846       1.444      -1.045      -1.655
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07459      0.22687      6.51436        -0.000829     -0.000722      0.001018
      0.85886     -3.88500      4.83294         0.010659      0.001358     -0.001343
      2.04782     -3.18076      4.90233         0.010692      0.000705      0.003652
      1.82411     -2.02826      4.88325         0.002256      0.000199      0.000349
     -1.33346      3.44376      8.89544         0.003731      0.000123      0.001682
      2.54717     -3.42499      5.85302         0.001487      0.000534      0.001623
     -1.12549      5.14710      4.83040        -0.001780      0.000136     -0.000206
     -4.24530     -3.35745      7.81961        -0.000161     -0.000120      0.000787
     -3.40159     -0.83888      7.89643        -0.001040      0.000316      0.000757
     -1.79455      0.17830      9.77778         0.001006     -0.000679      0.000084
     -1.80449      1.37959      2.45928        -0.000135      0.000204     -0.001044
     -1.78667      1.14945      7.33174        -0.000950      0.000612      0.000845
     -0.92894      1.82214      4.89409        -0.002613     -0.000259     -0.000013
     -0.77644      3.50666      6.93871         0.000477      0.000050     -0.000525
     -0.79102     -1.31467      7.79263        -0.001150      0.000195     -0.001299
     -0.57602     -1.02733     11.87083        -0.001289     -0.000552      0.001213
     -0.15105     -4.41257      4.71943         0.013195      0.004655     -0.006125
      0.64227     -3.50179      7.71234        -0.000924      0.000039     -0.000436
      0.79043      5.61279      6.63768        -0.001697      0.001502     -0.000395
      0.76160      1.12894      2.92044        -0.000995     -0.000791      0.001787
      0.86824     -1.82206      9.80900        -0.003057     -0.000303      0.000021
      0.84517      1.40466      6.88139        -0.001283     -0.000823     -0.001252
      1.42707     -4.96346      9.80188        -0.002291     -0.000346     -0.000311
      1.88814     -1.21510      7.46094        -0.000850     -0.000018      0.001085
      1.79877     -0.40205      4.86439         0.002129     -0.000928      0.000351
     -2.12444      1.10277     12.19205         0.000017      0.000573     -0.000282
      2.03898     -1.32665     12.14807        -0.000593     -0.000651     -0.000899
     -1.79962      5.86996      7.25296        -0.001725     -0.001156      0.000302
      3.35132      1.15242      3.34972        -0.000620     -0.000758     -0.001993
      3.65045      0.88995      6.63235        -0.000646     -0.000358      0.001548
      4.47544      3.40471      6.93865        -0.000970     -0.000301      0.000308
     -4.66348     -1.82362      8.16483        -0.001634     -0.000136      0.000003
     -1.92903     -0.22780      8.19211        -0.001495      0.000114      0.000193
     -1.91390     -0.27638     11.34480        -0.001043      0.000255      0.000253
     -0.71245      5.03880      6.39081        -0.002114      0.000192     -0.000600
     -0.60381      1.92959      6.48658        -0.002261     -0.000085     -0.000484
     -0.56615      1.96610      3.31464        -0.001724     -0.000245      0.000570
      0.67864     -1.93078      8.20259        -0.002865     -0.000209     -0.000325
      0.71078     -1.92650     11.41146        -0.002481     -0.000579      0.000311
      0.81936     -5.01048      8.30319        -0.001870     -0.000055     -0.001401
      2.01880      0.22932      3.39268        -0.000792     -0.001366      0.000088
      4.87599      1.87692      6.46753        -0.001772     -0.000322      0.000102
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90419809 eV

  ML energy  without entropy=     -320.90419809  ML energy(sigma->0) =     -320.90419809

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.85775070 E(eV): -.32090420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2136  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35058   -14.12945   -13.98416     0.72545    -0.52441    -0.83153
  in kB     -28.57672   -28.13638   -27.84706     1.44461    -1.04427    -1.65584
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.576     -28.136     -27.847       1.445      -1.044      -1.656
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07457      0.22686      6.51438        -0.000823     -0.000714      0.001013
      0.85943     -3.88493      4.83287         0.010596      0.001359     -0.001342
      2.04839     -3.18073      4.90253         0.010630      0.000705      0.003631
      1.82459     -2.02822      4.88333         0.002244      0.000199      0.000346
     -1.33268      3.44379      8.89579         0.003711      0.000123      0.001674
      2.54749     -3.42488      5.85336         0.001477      0.000532      0.001615
     -1.12556      5.14710      4.83039        -0.001770      0.000145     -0.000205
     -4.24531     -3.35746      7.81964        -0.000163     -0.000120      0.000790
     -3.40164     -0.83887      7.89647        -0.001035      0.000310      0.000748
     -1.79451      0.17828      9.77778         0.001000     -0.000684      0.000086
     -1.80449      1.37960      2.45924        -0.000131      0.000199     -0.001043
     -1.78671      1.14948      7.33178        -0.000942      0.000606      0.000846
     -0.92904      1.82213      4.89409        -0.002607     -0.000265     -0.000013
     -0.77642      3.50666      6.93870         0.000467      0.000050     -0.000527
     -0.79107     -1.31466      7.79258        -0.001145      0.000193     -0.001294
     -0.57608     -1.02735     11.87087        -0.001282     -0.000553      0.001210
     -0.15052     -4.41240      4.71920         0.013116      0.004647     -0.006104
      0.64223     -3.50179      7.71233        -0.000913      0.000039     -0.000437
      0.79036      5.61285      6.63766        -0.001687      0.001489     -0.000389
      0.76156      1.12891      2.92050        -0.000989     -0.000785      0.001783
      0.86812     -1.82207      9.80900        -0.003044     -0.000305      0.000022
      0.84512      1.40462      6.88135        -0.001275     -0.000813     -0.001251
      1.42697     -4.96348      9.80187        -0.002278     -0.000343     -0.000311
      1.88810     -1.21510      7.46098        -0.000844     -0.000013      0.001083
      1.79885     -0.40209      4.86441         0.002120     -0.000924      0.000360
     -2.12444      1.10279     12.19203         0.000017      0.000566     -0.000281
      2.03896     -1.32667     12.14803        -0.000588     -0.000647     -0.000897
     -1.79969      5.86991      7.25297        -0.001715     -0.001148      0.000303
      3.35129      1.15239      3.34964        -0.000615     -0.000749     -0.001983
      3.65043      0.88993      6.63241        -0.000641     -0.000356      0.001539
      4.47540      3.40470      6.93866        -0.000960     -0.000301      0.000309
     -4.66352     -1.82362      8.16483        -0.001626     -0.000134      0.000004
     -1.92906     -0.22779      8.19211        -0.001479      0.000107      0.000188
     -1.91393     -0.27637     11.34480        -0.001038      0.000245      0.000256
     -0.71249      5.03881      6.39079        -0.002105      0.000193     -0.000596
     -0.60386      1.92958      6.48657        -0.002253     -0.000085     -0.000483
     -0.56619      1.96610      3.31465        -0.001718     -0.000248      0.000572
      0.67858     -1.93079      8.20258        -0.002848     -0.000208     -0.000323
      0.71072     -1.92651     11.41147        -0.002467     -0.000580      0.000311
      0.81931     -5.01048      8.30316        -0.001857     -0.000053     -0.001396
      2.01878      0.22929      3.39268        -0.000783     -0.001354      0.000086
      4.87595      1.87692      6.46754        -0.001758     -0.000322      0.000100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90423007 eV

  ML energy  without entropy=     -320.90423007  ML energy(sigma->0) =     -320.90423007

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.85930382 E(eV): -.32090423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2137  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35067   -14.12923   -13.98488     0.72554    -0.52399    -0.83171
  in kB     -28.57690   -28.13594   -27.84848     1.44478    -1.04344    -1.65621
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.577     -28.136     -27.848       1.445      -1.043      -1.656
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07455      0.22684      6.51440        -0.000817     -0.000707      0.001007
      0.85999     -3.88486      4.83280         0.010533      0.001360     -0.001342
      2.04896     -3.18069      4.90272         0.010568      0.000706      0.003610
      1.82507     -2.02818      4.88340         0.002232      0.000199      0.000344
     -1.33189      3.44381      8.89615         0.003691      0.000122      0.001665
      2.54781     -3.42477      5.85371         0.001466      0.000530      0.001606
     -1.12563      5.14710      4.83038        -0.001760      0.000153     -0.000205
     -4.24531     -3.35746      7.81967        -0.000165     -0.000120      0.000792
     -3.40168     -0.83885      7.89650        -0.001031      0.000304      0.000740
     -1.79447      0.17825      9.77778         0.000994     -0.000688      0.000091
     -1.80450      1.37961      2.45920        -0.000126      0.000194     -0.001042
     -1.78675      1.14950      7.33181        -0.000935      0.000600      0.000848
     -0.92914      1.82212      4.89409        -0.002601     -0.000271     -0.000013
     -0.77640      3.50666      6.93868         0.000457      0.000049     -0.000529
     -0.79111     -1.31465      7.79253        -0.001141      0.000193     -0.001289
     -0.57613     -1.02737     11.87092        -0.001275     -0.000553      0.001206
     -0.15000     -4.41222      4.71896         0.013037      0.004638     -0.006084
      0.64219     -3.50179      7.71231        -0.000901      0.000039     -0.000438
      0.79029      5.61292      6.63765        -0.001677      0.001476     -0.000382
      0.76152      1.12888      2.92057        -0.000983     -0.000780      0.001778
      0.86800     -1.82208      9.80900        -0.003031     -0.000308      0.000023
      0.84507      1.40459      6.88130        -0.001266     -0.000804     -0.001250
      1.42688     -4.96349      9.80186        -0.002265     -0.000340     -0.000311
      1.88807     -1.21511      7.46102        -0.000838     -0.000007      0.001081
      1.79893     -0.40213      4.86443         0.002109     -0.000922      0.000376
     -2.12444      1.10282     12.19202         0.000017      0.000560     -0.000280
      2.03893     -1.32670     12.14800        -0.000583     -0.000644     -0.000894
     -1.79976      5.86987      7.25298        -0.001704     -0.001141      0.000302
      3.35127      1.15236      3.34956        -0.000610     -0.000741     -0.001973
      3.65040      0.88992      6.63247        -0.000635     -0.000354      0.001531
      4.47536      3.40469      6.93867        -0.000950     -0.000302      0.000311
     -4.66356     -1.82362      8.16483        -0.001619     -0.000133      0.000005
     -1.92909     -0.22779      8.19212        -0.001458      0.000100      0.000179
     -1.91395     -0.27636     11.34481        -0.001032      0.000235      0.000259
     -0.71254      5.03881      6.39078        -0.002097      0.000194     -0.000591
     -0.60391      1.92958      6.48656        -0.002246     -0.000086     -0.000482
     -0.56623      1.96609      3.31466        -0.001711     -0.000251      0.000573
      0.67851     -1.93079      8.20257        -0.002833     -0.000208     -0.000322
      0.71067     -1.92652     11.41148        -0.002453     -0.000581      0.000311
      0.81927     -5.01049      8.30312        -0.001845     -0.000052     -0.001392
      2.01876      0.22926      3.39268        -0.000773     -0.001341      0.000081
      4.87591      1.87691      6.46754        -0.001744     -0.000323      0.000098
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90426188 eV

  ML energy  without entropy=     -320.90426188  ML energy(sigma->0) =     -320.90426188

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.86085666 E(eV): -.32090426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2138  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35076   -14.12901   -13.98558     0.72563    -0.52358    -0.83190
  in kB     -28.57707   -28.13551   -27.84989     1.44496    -1.04262    -1.65659
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.577     -28.135     -27.850       1.445      -1.043      -1.657
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07453      0.22682      6.51443        -0.000811     -0.000700      0.001001
      0.86056     -3.88480      4.83274         0.010471      0.001362     -0.001341
      2.04952     -3.18066      4.90291         0.010506      0.000706      0.003590
      1.82554     -2.02814      4.88348         0.002220      0.000199      0.000341
     -1.33110      3.44384      8.89650         0.003671      0.000122      0.001657
      2.54813     -3.42466      5.85405         0.001456      0.000528      0.001597
     -1.12570      5.14710      4.83037        -0.001750      0.000162     -0.000204
     -4.24532     -3.35746      7.81970        -0.000167     -0.000120      0.000795
     -3.40172     -0.83884      7.89653        -0.001029      0.000298      0.000732
     -1.79443      0.17823      9.77778         0.000988     -0.000692      0.000096
     -1.80451      1.37962      2.45916        -0.000122      0.000189     -0.001040
     -1.78679      1.14953      7.33184        -0.000928      0.000593      0.000851
     -0.92924      1.82212      4.89409        -0.002594     -0.000276     -0.000012
     -0.77638      3.50667      6.93866         0.000447      0.000048     -0.000532
     -0.79116     -1.31464      7.79248        -0.001138      0.000193     -0.001282
     -0.57618     -1.02739     11.87096        -0.001268     -0.000553      0.001202
     -0.14947     -4.41204      4.71872         0.012958      0.004630     -0.006063
      0.64215     -3.50179      7.71230        -0.000890      0.000039     -0.000439
      0.79022      5.61298      6.63763        -0.001667      0.001463     -0.000376
      0.76148      1.12884      2.92064        -0.000977     -0.000774      0.001774
      0.86789     -1.82209      9.80900        -0.003019     -0.000310      0.000024
      0.84502      1.40455      6.88125        -0.001257     -0.000795     -0.001250
      1.42679     -4.96351      9.80185        -0.002251     -0.000337     -0.000310
      1.88803     -1.21511      7.46106        -0.000833     -0.000002      0.001079
      1.79901     -0.40216      4.86444         0.002097     -0.000919      0.000396
     -2.12444      1.10284     12.19201         0.000017      0.000554     -0.000279
      2.03891     -1.32672     12.14796        -0.000578     -0.000640     -0.000891
     -1.79983      5.86982      7.25299        -0.001694     -0.001133      0.000301
      3.35125      1.15233      3.34948        -0.000605     -0.000732     -0.001964
      3.65037      0.88990      6.63253        -0.000630     -0.000352      0.001523
      4.47532      3.40468      6.93868        -0.000941     -0.000302      0.000312
     -4.66359     -1.82363      8.16483        -0.001612     -0.000131      0.000007
     -1.92912     -0.22779      8.19212        -0.001433      0.000093      0.000167
     -1.91398     -0.27635     11.34481        -0.001027      0.000225      0.000263
     -0.71259      5.03881      6.39077        -0.002088      0.000194     -0.000587
     -0.60396      1.92958      6.48655        -0.002239     -0.000087     -0.000480
     -0.56627      1.96609      3.31467        -0.001705     -0.000254      0.000573
      0.67844     -1.93080      8.20257        -0.002817     -0.000206     -0.000320
      0.71061     -1.92653     11.41148        -0.002438     -0.000582      0.000311
      0.81923     -5.01049      8.30309        -0.001832     -0.000052     -0.001387
      2.01874      0.22922      3.39269        -0.000763     -0.001327      0.000073
      4.87587      1.87690      6.46754        -0.001730     -0.000323      0.000096
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90429350 eV

  ML energy  without entropy=     -320.90429350  ML energy(sigma->0) =     -320.90429350

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.86240921 E(eV): -.32090429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2139  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35084   -14.12879   -13.98629     0.72572    -0.52317    -0.83209
  in kB     -28.57724   -28.13507   -27.85130     1.44515    -1.04180    -1.65696
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.577     -28.135     -27.851       1.445      -1.042      -1.657
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07451      0.22680      6.51445        -0.000805     -0.000693      0.000994
      0.86113     -3.88473      4.83267         0.010409      0.001363     -0.001340
      2.05009     -3.18062      4.90311         0.010444      0.000706      0.003569
      1.82602     -2.02810      4.88355         0.002209      0.000200      0.000338
     -1.33031      3.44386      8.89685         0.003650      0.000122      0.001649
      2.54845     -3.42455      5.85439         0.001445      0.000526      0.001589
     -1.12577      5.14710      4.83036        -0.001739      0.000170     -0.000203
     -4.24532     -3.35747      7.81972        -0.000169     -0.000121      0.000798
     -3.40176     -0.83882      7.89656        -0.001025      0.000293      0.000724
     -1.79439      0.17821      9.77779         0.000981     -0.000696      0.000101
     -1.80451      1.37963      2.45912        -0.000117      0.000184     -0.001039
     -1.78683      1.14955      7.33187        -0.000921      0.000586      0.000853
     -0.92934      1.82211      4.89409        -0.002588     -0.000282     -0.000012
     -0.77636      3.50667      6.93864         0.000438      0.000048     -0.000534
     -0.79121     -1.31464      7.79243        -0.001134      0.000193     -0.001276
     -0.57623     -1.02741     11.87101        -0.001260     -0.000553      0.001199
     -0.14894     -4.41187      4.71849         0.012879      0.004621     -0.006043
      0.64212     -3.50179      7.71228        -0.000878      0.000039     -0.000439
      0.79016      5.61304      6.63761        -0.001657      0.001450     -0.000370
      0.76144      1.12881      2.92071        -0.000971     -0.000768      0.001769
      0.86777     -1.82210      9.80900        -0.003006     -0.000312      0.000024
      0.84497      1.40452      6.88120        -0.001248     -0.000786     -0.001250
      1.42670     -4.96352      9.80183        -0.002238     -0.000334     -0.000310
      1.88800     -1.21511      7.46110        -0.000827      0.000003      0.001076
      1.79909     -0.40220      4.86446         0.002085     -0.000917      0.000417
     -2.12444      1.10287     12.19200         0.000017      0.000548     -0.000278
      2.03889     -1.32675     12.14793        -0.000574     -0.000637     -0.000889
     -1.79990      5.86978      7.25300        -0.001684     -0.001125      0.000300
      3.35122      1.15230      3.34941        -0.000601     -0.000723     -0.001955
      3.65035      0.88989      6.63259        -0.000624     -0.000349      0.001515
      4.47528      3.40466      6.93870        -0.000931     -0.000302      0.000314
     -4.66363     -1.82363      8.16483        -0.001605     -0.000130      0.000008
     -1.92916     -0.22778      8.19212        -0.001408      0.000085      0.000153
     -1.91400     -0.27635     11.34482        -0.001021      0.000216      0.000267
     -0.71264      5.03882      6.39075        -0.002079      0.000195     -0.000583
     -0.60401      1.92958      6.48654        -0.002232     -0.000088     -0.000477
     -0.56631      1.96609      3.31469        -0.001699     -0.000256      0.000574
      0.67838     -1.93080      8.20256        -0.002803     -0.000205     -0.000319
      0.71056     -1.92655     11.41149        -0.002424     -0.000582      0.000311
      0.81919     -5.01049      8.30306        -0.001819     -0.000051     -0.001383
      2.01872      0.22919      3.39269        -0.000751     -0.001314      0.000065
      4.87583      1.87690      6.46755        -0.001716     -0.000323      0.000093
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90432495 eV

  ML energy  without entropy=     -320.90432495  ML energy(sigma->0) =     -320.90432495

      MLFF:  cpu time      0.0106: real time      0.0131
     LOOP+:  cpu time      0.0106: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.86396147 E(eV): -.32090432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2140  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35092   -14.12857   -13.98699     0.72582    -0.52275    -0.83227
  in kB     -28.57740   -28.13463   -27.85270     1.44535    -1.04098    -1.65733
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.577     -28.135     -27.853       1.445      -1.041      -1.657
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07449      0.22678      6.51447        -0.000798     -0.000686      0.000987
      0.86169     -3.88466      4.83260         0.010347      0.001364     -0.001339
      2.05065     -3.18059      4.90330         0.010383      0.000705      0.003547
      1.82650     -2.02806      4.88363         0.002197      0.000201      0.000335
     -1.32952      3.44389      8.89721         0.003630      0.000122      0.001641
      2.54877     -3.42444      5.85474         0.001435      0.000524      0.001580
     -1.12584      5.14710      4.83035        -0.001729      0.000178     -0.000201
     -4.24533     -3.35747      7.81975        -0.000171     -0.000121      0.000800
     -3.40181     -0.83881      7.89659        -0.001021      0.000288      0.000716
     -1.79435      0.17818      9.77779         0.000974     -0.000699      0.000105
     -1.80452      1.37964      2.45908        -0.000113      0.000180     -0.001037
     -1.78687      1.14958      7.33190        -0.000914      0.000580      0.000855
     -0.92944      1.82210      4.89409        -0.002581     -0.000287     -0.000011
     -0.77633      3.50667      6.93862         0.000428      0.000047     -0.000537
     -0.79125     -1.31463      7.79238        -0.001130      0.000193     -0.001269
     -0.57628     -1.02743     11.87106        -0.001253     -0.000554      0.001195
     -0.14842     -4.41169      4.71825         0.012800      0.004612     -0.006022
      0.64208     -3.50179      7.71226        -0.000867      0.000040     -0.000440
      0.79009      5.61310      6.63759        -0.001648      0.001437     -0.000364
      0.76140      1.12878      2.92078        -0.000965     -0.000763      0.001764
      0.86765     -1.82211      9.80900        -0.002993     -0.000315      0.000025
      0.84492      1.40448      6.88116        -0.001240     -0.000777     -0.001250
      1.42661     -4.96353      9.80182        -0.002225     -0.000331     -0.000309
      1.88797     -1.21512      7.46114        -0.000822      0.000008      0.001074
      1.79917     -0.40224      4.86447         0.002072     -0.000914      0.000436
     -2.12444      1.10289     12.19199         0.000017      0.000542     -0.000277
      2.03886     -1.32677     12.14789        -0.000570     -0.000633     -0.000886
     -1.79997      5.86973      7.25302        -0.001674     -0.001117      0.000299
      3.35120      1.15227      3.34933        -0.000596     -0.000715     -0.001946
      3.65032      0.88988      6.63265        -0.000619     -0.000347      0.001507
      4.47524      3.40465      6.93871        -0.000921     -0.000302      0.000315
     -4.66367     -1.82363      8.16483        -0.001599     -0.000130      0.000009
     -1.92919     -0.22778      8.19212        -0.001383      0.000078      0.000140
     -1.91402     -0.27634     11.34482        -0.001016      0.000206      0.000272
     -0.71268      5.03882      6.39074        -0.002070      0.000195     -0.000579
     -0.60406      1.92958      6.48653        -0.002225     -0.000090     -0.000475
     -0.56635      1.96608      3.31470        -0.001693     -0.000259      0.000575
      0.67831     -1.93081      8.20255        -0.002788     -0.000202     -0.000318
      0.71050     -1.92656     11.41150        -0.002409     -0.000583      0.000311
      0.81914     -5.01049      8.30303        -0.001805     -0.000050     -0.001378
      2.01871      0.22916      3.39269        -0.000740     -0.001301      0.000059
      4.87579      1.87689      6.46755        -0.001702     -0.000324      0.000091
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90435622 eV

  ML energy  without entropy=     -320.90435622  ML energy(sigma->0) =     -320.90435622

      MLFF:  cpu time      0.0102: real time      0.0141
     LOOP+:  cpu time      0.0102: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.86551344 E(eV): -.32090436E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2141  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35100   -14.12835   -13.98770     0.72592    -0.52234    -0.83246
  in kB     -28.57756   -28.13419   -27.85411     1.44554    -1.04015    -1.65770
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.577     -28.134     -27.854       1.446      -1.040      -1.658
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07447      0.22677      6.51450        -0.000791     -0.000678      0.000981
      0.86225     -3.88459      4.83253         0.010285      0.001365     -0.001338
      2.05122     -3.18055      4.90349         0.010322      0.000705      0.003526
      1.82697     -2.02802      4.88370         0.002185      0.000201      0.000332
     -1.32873      3.44391      8.89756         0.003610      0.000121      0.001634
      2.54909     -3.42432      5.85508         0.001424      0.000522      0.001571
     -1.12591      5.14711      4.83035        -0.001719      0.000187     -0.000199
     -4.24533     -3.35748      7.81978        -0.000173     -0.000123      0.000802
     -3.40185     -0.83880      7.89662        -0.001015      0.000284      0.000708
     -1.79432      0.17816      9.77779         0.000968     -0.000703      0.000108
     -1.80453      1.37965      2.45904        -0.000108      0.000175     -0.001035
     -1.78691      1.14960      7.33193        -0.000907      0.000575      0.000857
     -0.92954      1.82209      4.89409        -0.002574     -0.000293     -0.000010
     -0.77631      3.50667      6.93860         0.000418      0.000047     -0.000539
     -0.79130     -1.31462      7.79233        -0.001124      0.000191     -0.001262
     -0.57633     -1.02745     11.87110        -0.001245     -0.000554      0.001192
     -0.14789     -4.41151      4.71801         0.012722      0.004604     -0.006002
      0.64204     -3.50179      7.71225        -0.000856      0.000041     -0.000441
      0.79002      5.61316      6.63758        -0.001639      0.001424     -0.000357
      0.76136      1.12875      2.92085        -0.000959     -0.000758      0.001759
      0.86753     -1.82212      9.80900        -0.002980     -0.000317      0.000025
      0.84487      1.40445      6.88111        -0.001232     -0.000768     -0.001250
      1.42652     -4.96355      9.80181        -0.002211     -0.000329     -0.000309
      1.88793     -1.21512      7.46118        -0.000818      0.000012      0.001073
      1.79925     -0.40227      4.86449         0.002059     -0.000910      0.000451
     -2.12444      1.10291     12.19198         0.000016      0.000536     -0.000276
      2.03884     -1.32680     12.14786        -0.000566     -0.000630     -0.000884
     -1.80003      5.86968      7.25303        -0.001665     -0.001109      0.000298
      3.35117      1.15223      3.34925        -0.000592     -0.000706     -0.001938
      3.65030      0.88986      6.63271        -0.000613     -0.000345      0.001499
      4.47520      3.40464      6.93872        -0.000912     -0.000303      0.000316
     -4.66370     -1.82364      8.16483        -0.001593     -0.000129      0.000010
     -1.92922     -0.22777      8.19213        -0.001360      0.000071      0.000127
     -1.91405     -0.27633     11.34483        -0.001011      0.000196      0.000277
     -0.71273      5.03883      6.39073        -0.002060      0.000195     -0.000576
     -0.60411      1.92957      6.48652        -0.002218     -0.000091     -0.000472
     -0.56638      1.96608      3.31471        -0.001688     -0.000261      0.000576
      0.67825     -1.93081      8.20254        -0.002773     -0.000200     -0.000318
      0.71044     -1.92657     11.41150        -0.002395     -0.000584      0.000311
      0.81910     -5.01049      8.30300        -0.001790     -0.000049     -0.001374
      2.01869      0.22913      3.39269        -0.000730     -0.001290      0.000057
      4.87575      1.87688      6.46755        -0.001689     -0.000324      0.000089
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90438732 eV

  ML energy  without entropy=     -320.90438732  ML energy(sigma->0) =     -320.90438732

      MLFF:  cpu time      0.0110: real time      0.0129
     LOOP+:  cpu time      0.0110: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.86706513 E(eV): -.32090439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2142  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35108   -14.12813   -13.98841     0.72602    -0.52192    -0.83265
  in kB     -28.57771   -28.13374   -27.85553     1.44574    -1.03932    -1.65807
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.577     -28.134     -27.855       1.446      -1.039      -1.658
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07445      0.22675      6.51452        -0.000784     -0.000670      0.000977
      0.86282     -3.88453      4.83247         0.010222      0.001366     -0.001337
      2.05179     -3.18051      4.90369         0.010261      0.000705      0.003505
      1.82745     -2.02798      4.88378         0.002173      0.000202      0.000330
     -1.32795      3.44394      8.89791         0.003589      0.000121      0.001626
      2.54940     -3.42421      5.85542         0.001413      0.000520      0.001562
     -1.12598      5.14711      4.83034        -0.001709      0.000195     -0.000197
     -4.24534     -3.35748      7.81981        -0.000175     -0.000124      0.000805
     -3.40189     -0.83879      7.89665        -0.001007      0.000281      0.000700
     -1.79428      0.17814      9.77780         0.000961     -0.000707      0.000109
     -1.80453      1.37965      2.45900        -0.000104      0.000170     -0.001034
     -1.78694      1.14963      7.33196        -0.000899      0.000571      0.000858
     -0.92964      1.82208      4.89409        -0.002568     -0.000299     -0.000009
     -0.77629      3.50667      6.93858         0.000408      0.000046     -0.000541
     -0.79134     -1.31461      7.79228        -0.001115      0.000187     -0.001256
     -0.57638     -1.02747     11.87115        -0.001238     -0.000555      0.001188
     -0.14737     -4.41133      4.71777         0.012643      0.004595     -0.005981
      0.64200     -3.50178      7.71223        -0.000845      0.000042     -0.000441
      0.78995      5.61322      6.63756        -0.001631      0.001411     -0.000350
      0.76132      1.12872      2.92092        -0.000952     -0.000753      0.001754
      0.86741     -1.82213      9.80900        -0.002967     -0.000319      0.000025
      0.84481      1.40441      6.88106        -0.001225     -0.000758     -0.001250
      1.42643     -4.96356      9.80180        -0.002198     -0.000326     -0.000309
      1.88790     -1.21512      7.46122        -0.000815      0.000016      0.001072
      1.79933     -0.40231      4.86450         0.002046     -0.000905      0.000459
     -2.12444      1.10294     12.19197         0.000016      0.000531     -0.000274
      2.03881     -1.32683     12.14782        -0.000562     -0.000627     -0.000881
     -1.80010      5.86964      7.25304        -0.001656     -0.001101      0.000297
      3.35115      1.15220      3.34917        -0.000589     -0.000698     -0.001929
      3.65027      0.88985      6.63277        -0.000608     -0.000342      0.001492
      4.47516      3.40463      6.93873        -0.000902     -0.000303      0.000318
     -4.66374     -1.82364      8.16483        -0.001588     -0.000128      0.000011
     -1.92925     -0.22777      8.19213        -0.001339      0.000064      0.000116
     -1.91407     -0.27633     11.34483        -0.001005      0.000187      0.000282
     -0.71278      5.03883      6.39071        -0.002050      0.000194     -0.000574
     -0.60416      1.92957      6.48651        -0.002211     -0.000093     -0.000470
     -0.56642      1.96607      3.31472        -0.001683     -0.000262      0.000577
      0.67818     -1.93081      8.20254        -0.002758     -0.000197     -0.000317
      0.71039     -1.92658     11.41151        -0.002381     -0.000584      0.000311
      0.81906     -5.01049      8.30297        -0.001775     -0.000047     -0.001370
      2.01867      0.22910      3.39269        -0.000720     -0.001280      0.000059
      4.87571      1.87688      6.46755        -0.001676     -0.000325      0.000088
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90441823 eV

  ML energy  without entropy=     -320.90441823  ML energy(sigma->0) =     -320.90441823

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.86861652 E(eV): -.32090442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2143  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35115   -14.12790   -13.98913     0.72611    -0.52150    -0.83283
  in kB     -28.57786   -28.13329   -27.85696     1.44593    -1.03848    -1.65844
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.133     -27.857       1.446      -1.038      -1.658
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07443      0.22673      6.51454        -0.000776     -0.000662      0.000974
      0.86338     -3.88446      4.83240         0.010160      0.001367     -0.001336
      2.05235     -3.18048      4.90388         0.010200      0.000705      0.003484
      1.82793     -2.02794      4.88385         0.002162      0.000203      0.000327
     -1.32716      3.44397      8.89827         0.003569      0.000120      0.001618
      2.54972     -3.42410      5.85576         0.001403      0.000518      0.001554
     -1.12605      5.14711      4.83033        -0.001699      0.000202     -0.000194
     -4.24535     -3.35749      7.81984        -0.000177     -0.000126      0.000807
     -3.40193     -0.83877      7.89669        -0.000998      0.000279      0.000692
     -1.79424      0.17811      9.77780         0.000954     -0.000710      0.000108
     -1.80454      1.37966      2.45896        -0.000099      0.000165     -0.001032
     -1.78698      1.14965      7.33200        -0.000891      0.000569      0.000857
     -0.92974      1.82208      4.89409        -0.002561     -0.000304     -0.000008
     -0.77627      3.50668      6.93856         0.000399      0.000045     -0.000543
     -0.79139     -1.31460      7.79223        -0.001105      0.000182     -0.001250
     -0.57643     -1.02749     11.87120        -0.001230     -0.000556      0.001185
     -0.14684     -4.41115      4.71753         0.012565      0.004586     -0.005960
      0.64196     -3.50178      7.71221        -0.000835      0.000044     -0.000442
      0.78989      5.61328      6.63754        -0.001622      0.001397     -0.000344
      0.76128      1.12869      2.92098        -0.000946     -0.000748      0.001750
      0.86729     -1.82214      9.80901        -0.002954     -0.000321      0.000024
      0.84476      1.40438      6.88101        -0.001219     -0.000749     -0.001249
      1.42634     -4.96358      9.80179        -0.002185     -0.000323     -0.000309
      1.88786     -1.21512      7.46126        -0.000812      0.000020      0.001071
      1.79941     -0.40235      4.86452         0.002033     -0.000898      0.000459
     -2.12444      1.10296     12.19196         0.000015      0.000525     -0.000271
      2.03879     -1.32685     12.14779        -0.000559     -0.000623     -0.000879
     -1.80017      5.86959      7.25305        -0.001648     -0.001092      0.000297
      3.35112      1.15217      3.34909        -0.000587     -0.000690     -0.001921
      3.65024      0.88983      6.63284        -0.000602     -0.000340      0.001484
      4.47512      3.40462      6.93874        -0.000892     -0.000303      0.000319
     -4.66378     -1.82364      8.16483        -0.001581     -0.000127      0.000012
     -1.92929     -0.22777      8.19213        -0.001323      0.000057      0.000109
     -1.91409     -0.27632     11.34484        -0.001000      0.000177      0.000287
     -0.71282      5.03883      6.39070        -0.002039      0.000193     -0.000572
     -0.60421      1.92957      6.48650        -0.002203     -0.000095     -0.000467
     -0.56646      1.96607      3.31473        -0.001678     -0.000264      0.000578
      0.67812     -1.93082      8.20253        -0.002742     -0.000194     -0.000317
      0.71033     -1.92660     11.41152        -0.002366     -0.000584      0.000312
      0.81901     -5.01049      8.30294        -0.001758     -0.000045     -0.001366
      2.01865      0.22907      3.39269        -0.000711     -0.001273      0.000067
      4.87567      1.87687      6.46756        -0.001662     -0.000325      0.000086
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90444897 eV

  ML energy  without entropy=     -320.90444897  ML energy(sigma->0) =     -320.90444897

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.87016763 E(eV): -.32090445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2144  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35122   -14.12767   -13.98985     0.72621    -0.52108    -0.83302
  in kB     -28.57800   -28.13283   -27.85839     1.44612    -1.03764    -1.65881
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.133     -27.858       1.446      -1.038      -1.659
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07441      0.22671      6.51457        -0.000769     -0.000653      0.000973
      0.86395     -3.88439      4.83233         0.010098      0.001368     -0.001335
      2.05292     -3.18044      4.90407         0.010139      0.000705      0.003462
      1.82840     -2.02790      4.88392         0.002150      0.000204      0.000326
     -1.32637      3.44399      8.89862         0.003550      0.000119      0.001610
      2.55004     -3.42399      5.85611         0.001392      0.000516      0.001545
     -1.12612      5.14712      4.83032        -0.001690      0.000210     -0.000192
     -4.24535     -3.35749      7.81987        -0.000179     -0.000128      0.000809
     -3.40197     -0.83876      7.89672        -0.000987      0.000277      0.000685
     -1.79420      0.17809      9.77780         0.000947     -0.000715      0.000105
     -1.80455      1.37967      2.45892        -0.000095      0.000160     -0.001031
     -1.78702      1.14967      7.33203        -0.000882      0.000567      0.000856
     -0.92984      1.82207      4.89409        -0.002554     -0.000310     -0.000007
     -0.77625      3.50668      6.93854         0.000389      0.000044     -0.000545
     -0.79144     -1.31459      7.79218        -0.001094      0.000175     -0.001244
     -0.57649     -1.02752     11.87125        -0.001222     -0.000557      0.001182
     -0.14632     -4.41097      4.71729         0.012487      0.004577     -0.005939
      0.64192     -3.50178      7.71220        -0.000825      0.000045     -0.000442
      0.78982      5.61334      6.63753        -0.001614      0.001384     -0.000336
      0.76124      1.12866      2.92105        -0.000939     -0.000744      0.001745
      0.86717     -1.82215      9.80901        -0.002942     -0.000324      0.000024
      0.84471      1.40434      6.88097        -0.001212     -0.000740     -0.001249
      1.42625     -4.96359      9.80177        -0.002172     -0.000320     -0.000308
      1.88783     -1.21512      7.46131        -0.000809      0.000024      0.001070
      1.79950     -0.40238      4.86454         0.002020     -0.000891      0.000454
     -2.12444      1.10298     12.19195         0.000015      0.000520     -0.000269
      2.03877     -1.32688     12.14775        -0.000556     -0.000620     -0.000877
     -1.80024      5.86954      7.25306        -0.001639     -0.001084      0.000297
      3.35110      1.15214      3.34901        -0.000584     -0.000683     -0.001913
      3.65022      0.88982      6.63290        -0.000596     -0.000337      0.001476
      4.47508      3.40461      6.93875        -0.000883     -0.000303      0.000320
     -4.66381     -1.82365      8.16483        -0.001575     -0.000126      0.000013
     -1.92932     -0.22776      8.19214        -0.001310      0.000051      0.000104
     -1.91412     -0.27631     11.34484        -0.000995      0.000168      0.000291
     -0.71287      5.03884      6.39068        -0.002028      0.000192     -0.000570
     -0.60426      1.92957      6.48649        -0.002194     -0.000097     -0.000465
     -0.56650      1.96606      3.31475        -0.001673     -0.000266      0.000579
      0.67805     -1.93082      8.20252        -0.002725     -0.000192     -0.000316
      0.71027     -1.92661     11.41152        -0.002352     -0.000584      0.000311
      0.81897     -5.01049      8.30291        -0.001742     -0.000043     -0.001361
      2.01863      0.22904      3.39269        -0.000703     -0.001266      0.000078
      4.87563      1.87686      6.46756        -0.001649     -0.000326      0.000084
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90447954 eV

  ML energy  without entropy=     -320.90447954  ML energy(sigma->0) =     -320.90447954

      MLFF:  cpu time      0.0146: real time      0.0148
     LOOP+:  cpu time      0.0146: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.87171845 E(eV): -.32090448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2145  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35129   -14.12744   -13.99058     0.72631    -0.52065    -0.83320
  in kB     -28.57813   -28.13237   -27.85983     1.44632    -1.03679    -1.65918
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.132     -27.860       1.446      -1.037      -1.659
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07439      0.22669      6.51459        -0.000761     -0.000644      0.000973
      0.86451     -3.88432      4.83226         0.010037      0.001369     -0.001334
      2.05348     -3.18041      4.90427         0.010079      0.000706      0.003441
      1.82888     -2.02786      4.88400         0.002138      0.000204      0.000324
     -1.32558      3.44402      8.89898         0.003530      0.000119      0.001601
      2.55035     -3.42388      5.85645         0.001382      0.000515      0.001536
     -1.12619      5.14712      4.83031        -0.001680      0.000218     -0.000189
     -4.24536     -3.35750      7.81990        -0.000181     -0.000129      0.000812
     -3.40201     -0.83875      7.89675        -0.000975      0.000276      0.000678
     -1.79416      0.17806      9.77781         0.000940     -0.000719      0.000101
     -1.80455      1.37968      2.45888        -0.000090      0.000155     -0.001029
     -1.78706      1.14970      7.33206        -0.000874      0.000566      0.000854
     -0.92995      1.82206      4.89409        -0.002547     -0.000316     -0.000006
     -0.77623      3.50668      6.93852         0.000379      0.000043     -0.000547
     -0.79148     -1.31458      7.79213        -0.001081      0.000168     -0.001240
     -0.57654     -1.02754     11.87129        -0.001214     -0.000557      0.001178
     -0.14580     -4.41079      4.71705         0.012409      0.004568     -0.005918
      0.64189     -3.50178      7.71218        -0.000815      0.000046     -0.000442
      0.78975      5.61340      6.63751        -0.001606      0.001371     -0.000329
      0.76120      1.12862      2.92112        -0.000931     -0.000740      0.001741
      0.86705     -1.82216      9.80901        -0.002929     -0.000326      0.000024
      0.84466      1.40431      6.88092        -0.001205     -0.000730     -0.001248
      1.42616     -4.96361      9.80176        -0.002159     -0.000318     -0.000308
      1.88780     -1.21513      7.46135        -0.000806      0.000028      0.001069
      1.79958     -0.40242      4.86455         0.002008     -0.000882      0.000443
     -2.12444      1.10301     12.19194         0.000015      0.000514     -0.000267
      2.03874     -1.32690     12.14772        -0.000552     -0.000617     -0.000874
     -1.80031      5.86950      7.25307        -0.001631     -0.001075      0.000297
      3.35107      1.15211      3.34893        -0.000582     -0.000675     -0.001905
      3.65019      0.88981      6.63296        -0.000591     -0.000335      0.001469
      4.47504      3.40460      6.93876        -0.000873     -0.000304      0.000322
     -4.66385     -1.82365      8.16483        -0.001567     -0.000124      0.000014
     -1.92935     -0.22776      8.19214        -0.001300      0.000045      0.000102
     -1.91414     -0.27630     11.34485        -0.000990      0.000159      0.000295
     -0.71292      5.03884      6.39067        -0.002017      0.000190     -0.000568
     -0.60431      1.92957      6.48648        -0.002186     -0.000098     -0.000463
     -0.56654      1.96606      3.31476        -0.001668     -0.000268      0.000580
      0.67799     -1.93083      8.20251        -0.002707     -0.000190     -0.000315
      0.71022     -1.92662     11.41153        -0.002338     -0.000585      0.000311
      0.81893     -5.01050      8.30288        -0.001726     -0.000040     -0.001357
      2.01861      0.22901      3.39269        -0.000696     -0.001261      0.000093
      4.87559      1.87685      6.46756        -0.001635     -0.000326      0.000082
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90450992 eV

  ML energy  without entropy=     -320.90450992  ML energy(sigma->0) =     -320.90450992

      MLFF:  cpu time      0.0159: real time      0.0270
     LOOP+:  cpu time      0.0159: real time      0.0270

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.87326898 E(eV): -.32090451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2146  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35135   -14.12721   -13.99130     0.72641    -0.52023    -0.83339
  in kB     -28.57826   -28.13192   -27.86128     1.44652    -1.03594    -1.65954
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.132     -27.861       1.447      -1.036      -1.660
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07437      0.22668      6.51461        -0.000754     -0.000635      0.000974
      0.86507     -3.88425      4.83219         0.009975      0.001370     -0.001333
      2.05405     -3.18037      4.90446         0.010018      0.000708      0.003420
      1.82936     -2.02782      4.88407         0.002126      0.000204      0.000322
     -1.32479      3.44404      8.89933         0.003510      0.000118      0.001593
      2.55067     -3.42377      5.85679         0.001371      0.000513      0.001528
     -1.12626      5.14712      4.83030        -0.001671      0.000225     -0.000188
     -4.24536     -3.35750      7.81993        -0.000184     -0.000130      0.000814
     -3.40206     -0.83873      7.89678        -0.000963      0.000274      0.000671
     -1.79412      0.17804      9.77781         0.000933     -0.000724      0.000096
     -1.80456      1.37969      2.45884        -0.000086      0.000150     -0.001028
     -1.78710      1.14972      7.33209        -0.000865      0.000565      0.000852
     -0.93005      1.82205      4.89409        -0.002541     -0.000322     -0.000004
     -0.77621      3.50668      6.93850         0.000369      0.000041     -0.000549
     -0.79153     -1.31458      7.79208        -0.001069      0.000160     -0.001236
     -0.57659     -1.02756     11.87134        -0.001207     -0.000558      0.001175
     -0.14527     -4.41060      4.71681         0.012331      0.004558     -0.005897
      0.64185     -3.50178      7.71216        -0.000805      0.000047     -0.000443
      0.78969      5.61346      6.63750        -0.001596      0.001358     -0.000322
      0.76116      1.12859      2.92119        -0.000925     -0.000735      0.001737
      0.86693     -1.82217      9.80901        -0.002916     -0.000328      0.000024
      0.84461      1.40428      6.88087        -0.001198     -0.000722     -0.001247
      1.42606     -4.96362      9.80175        -0.002146     -0.000315     -0.000307
      1.88776     -1.21513      7.46139        -0.000803      0.000032      0.001068
      1.79966     -0.40246      4.86457         0.001996     -0.000874      0.000429
     -2.12444      1.10303     12.19193         0.000015      0.000508     -0.000265
      2.03872     -1.32693     12.14768        -0.000549     -0.000613     -0.000871
     -1.80038      5.86945      7.25308        -0.001622     -0.001067      0.000298
      3.35105      1.15208      3.34885        -0.000579     -0.000668     -0.001896
      3.65017      0.88979      6.63302        -0.000586     -0.000333      0.001461
      4.47500      3.40458      6.93877        -0.000864     -0.000304      0.000323
     -4.66389     -1.82365      8.16483        -0.001558     -0.000122      0.000015
     -1.92938     -0.22776      8.19214        -0.001293      0.000039      0.000102
     -1.91416     -0.27630     11.34486        -0.000985      0.000150      0.000297
     -0.71297      5.03885      6.39066        -0.002007      0.000189     -0.000565
     -0.60436      1.92956      6.48647        -0.002177     -0.000098     -0.000462
     -0.56658      1.96605      3.31477        -0.001662     -0.000270      0.000582
      0.67792     -1.93083      8.20251        -0.002689     -0.000188     -0.000314
      0.71016     -1.92663     11.41154        -0.002324     -0.000585      0.000310
      0.81889     -5.01050      8.30284        -0.001710     -0.000037     -0.001353
      2.01860      0.22897      3.39269        -0.000690     -0.001257      0.000109
      4.87555      1.87685      6.46756        -0.001621     -0.000326      0.000081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90454014 eV

  ML energy  without entropy=     -320.90454014  ML energy(sigma->0) =     -320.90454014

      MLFF:  cpu time      0.0187: real time      0.0189
     LOOP+:  cpu time      0.0187: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.87481923 E(eV): -.32090454E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2147  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35141   -14.12698   -13.99203     0.72651    -0.51980    -0.83357
  in kB     -28.57837   -28.13146   -27.86273     1.44672    -1.03510    -1.65991
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.131     -27.863       1.447      -1.035      -1.660
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07435      0.22666      6.51464        -0.000747     -0.000626      0.000975
      0.86564     -3.88418      4.83212         0.009914      0.001371     -0.001332
      2.05461     -3.18033      4.90465         0.009957      0.000709      0.003398
      1.82983     -2.02778      4.88415         0.002114      0.000204      0.000320
     -1.32401      3.44407      8.89968         0.003490      0.000117      0.001585
      2.55099     -3.42365      5.85714         0.001361      0.000511      0.001519
     -1.12633      5.14713      4.83030        -0.001662      0.000232     -0.000187
     -4.24537     -3.35751      7.81996        -0.000186     -0.000130      0.000816
     -3.40210     -0.83872      7.89681        -0.000952      0.000271      0.000664
     -1.79408      0.17801      9.77781         0.000926     -0.000729      0.000092
     -1.80456      1.37970      2.45880        -0.000083      0.000145     -0.001026
     -1.78714      1.14975      7.33213        -0.000856      0.000564      0.000850
     -0.93015      1.82204      4.89408        -0.002534     -0.000327     -0.000004
     -0.77619      3.50668      6.93848         0.000359      0.000040     -0.000551
     -0.79157     -1.31457      7.79203        -0.001057      0.000152     -0.001232
     -0.57664     -1.02758     11.87139        -0.001200     -0.000558      0.001172
     -0.14475     -4.41042      4.71657         0.012254      0.004549     -0.005875
      0.64181     -3.50178      7.71215        -0.000796      0.000048     -0.000443
      0.78962      5.61352      6.63748        -0.001587      0.001345     -0.000314
      0.76112      1.12856      2.92126        -0.000918     -0.000731      0.001733
      0.86681     -1.82218      9.80901        -0.002904     -0.000330      0.000024
      0.84456      1.40424      6.88082        -0.001190     -0.000713     -0.001246
      1.42597     -4.96363      9.80174        -0.002133     -0.000312     -0.000306
      1.88773     -1.21513      7.46143        -0.000799      0.000038      0.001066
      1.79974     -0.40249      4.86459         0.001984     -0.000865      0.000415
     -2.12443      1.10305     12.19191         0.000015      0.000501     -0.000263
      2.03869     -1.32695     12.14765        -0.000544     -0.000610     -0.000868
     -1.80045      5.86941      7.25309        -0.001613     -0.001059      0.000298
      3.35103      1.15205      3.34877        -0.000576     -0.000660     -0.001888
      3.65014      0.88978      6.63308        -0.000581     -0.000331      0.001454
      4.47496      3.40457      6.93879        -0.000854     -0.000304      0.000324
     -4.66392     -1.82366      8.16483        -0.001549     -0.000119      0.000015
     -1.92942     -0.22776      8.19214        -0.001287      0.000033      0.000103
     -1.91419     -0.27629     11.34486        -0.000980      0.000142      0.000298
     -0.71301      5.03885      6.39064        -0.001997      0.000188     -0.000562
     -0.60442      1.92956      6.48646        -0.002168     -0.000098     -0.000461
     -0.56661      1.96604      3.31478        -0.001655     -0.000274      0.000583
      0.67786     -1.93084      8.20250        -0.002670     -0.000188     -0.000312
      0.71011     -1.92665     11.41154        -0.002310     -0.000586      0.000308
      0.81884     -5.01050      8.30281        -0.001695     -0.000034     -0.001348
      2.01858      0.22894      3.39270        -0.000684     -0.001251      0.000124
      4.87551      1.87684      6.46757        -0.001607     -0.000325      0.000079
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90457017 eV

  ML energy  without entropy=     -320.90457017  ML energy(sigma->0) =     -320.90457017

      MLFF:  cpu time      0.0148: real time      0.0256
     LOOP+:  cpu time      0.0148: real time      0.0256

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.87636920 E(eV): -.32090457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2148  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35146   -14.12675   -13.99276     0.72661    -0.51938    -0.83375
  in kB     -28.57848   -28.13101   -27.86418     1.44692    -1.03426    -1.66026
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.131     -27.864       1.447      -1.034      -1.660
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07433      0.22664      6.51466        -0.000740     -0.000616      0.000977
      0.86620     -3.88411      4.83205         0.009853      0.001372     -0.001330
      2.05517     -3.18030      4.90485         0.009897      0.000710      0.003377
      1.83031     -2.02774      4.88422         0.002101      0.000203      0.000318
     -1.32322      3.44409      8.90004         0.003471      0.000117      0.001577
      2.55130     -3.42354      5.85748         0.001350      0.000509      0.001511
     -1.12640      5.14713      4.83029        -0.001653      0.000239     -0.000187
     -4.24538     -3.35751      7.81999        -0.000188     -0.000129      0.000818
     -3.40214     -0.83871      7.89684        -0.000943      0.000267      0.000657
     -1.79404      0.17798      9.77782         0.000919     -0.000734      0.000089
     -1.80457      1.37971      2.45876        -0.000079      0.000141     -0.001025
     -1.78717      1.14977      7.33216        -0.000848      0.000563      0.000848
     -0.93025      1.82203      4.89408        -0.002527     -0.000333     -0.000003
     -0.77617      3.50669      6.93846         0.000349      0.000039     -0.000552
     -0.79162     -1.31456      7.79198        -0.001047      0.000145     -0.001230
     -0.57669     -1.02760     11.87144        -0.001193     -0.000559      0.001169
     -0.14423     -4.41024      4.71633         0.012177      0.004540     -0.005854
      0.64177     -3.50177      7.71213        -0.000786      0.000048     -0.000443
      0.78955      5.61358      6.63746        -0.001577      0.001333     -0.000306
      0.76108      1.12853      2.92133        -0.000912     -0.000726      0.001729
      0.86669     -1.82220      9.80901        -0.002891     -0.000332      0.000025
      0.84451      1.40421      6.88077        -0.001182     -0.000705     -0.001244
      1.42588     -4.96365      9.80173        -0.002120     -0.000310     -0.000305
      1.88769     -1.21513      7.46147        -0.000794      0.000044      0.001063
      1.79982     -0.40253      4.86460         0.001973     -0.000857      0.000402
     -2.12443      1.10308     12.19190         0.000016      0.000494     -0.000262
      2.03867     -1.32698     12.14761        -0.000540     -0.000606     -0.000864
     -1.80051      5.86936      7.25311        -0.001603     -0.001052      0.000298
      3.35100      1.15202      3.34869        -0.000572     -0.000653     -0.001879
      3.65011      0.88976      6.63314        -0.000576     -0.000329      0.001447
      4.47492      3.40456      6.93880        -0.000845     -0.000305      0.000325
     -4.66396     -1.82366      8.16483        -0.001538     -0.000115      0.000016
     -1.92945     -0.22775      8.19215        -0.001281      0.000027      0.000106
     -1.91421     -0.27629     11.34487        -0.000975      0.000134      0.000298
     -0.71306      5.03885      6.39063        -0.001988      0.000187     -0.000558
     -0.60447      1.92956      6.48644        -0.002159     -0.000098     -0.000461
     -0.56665      1.96604      3.31480        -0.001648     -0.000278      0.000585
      0.67779     -1.93084      8.20249        -0.002651     -0.000189     -0.000309
      0.71005     -1.92666     11.41155        -0.002297     -0.000586      0.000306
      0.81880     -5.01050      8.30278        -0.001681     -0.000030     -0.001344
      2.01856      0.22891      3.39270        -0.000679     -0.001245      0.000138
      4.87547      1.87683      6.46757        -0.001592     -0.000325      0.000077
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90460003 eV

  ML energy  without entropy=     -320.90460003  ML energy(sigma->0) =     -320.90460003

      MLFF:  cpu time      0.0132: real time      0.0134
     LOOP+:  cpu time      0.0132: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.87791888 E(eV): -.32090460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2149  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35152   -14.12652   -13.99348     0.72672    -0.51896    -0.83393
  in kB     -28.57858   -28.13055   -27.86562     1.44713    -1.03342    -1.66062
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.131     -27.866       1.447      -1.033      -1.661
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07431      0.22663      6.51468        -0.000734     -0.000607      0.000977
      0.86676     -3.88403      4.83198         0.009791      0.001373     -0.001329
      2.05574     -3.18026      4.90504         0.009837      0.000711      0.003356
      1.83079     -2.02770      4.88429         0.002089      0.000202      0.000316
     -1.32243      3.44412      8.90039         0.003451      0.000116      0.001569
      2.55161     -3.42343      5.85782         0.001340      0.000507      0.001502
     -1.12647      5.14714      4.83028        -0.001643      0.000246     -0.000188
     -4.24538     -3.35751      7.82002        -0.000191     -0.000128      0.000820
     -3.40218     -0.83870      7.89687        -0.000935      0.000262      0.000649
     -1.79400      0.17796      9.77782         0.000912     -0.000739      0.000088
     -1.80457      1.37971      2.45872        -0.000076      0.000136     -0.001023
     -1.78721      1.14979      7.33219        -0.000841      0.000561      0.000846
     -0.93036      1.82202      4.89408        -0.002521     -0.000339     -0.000002
     -0.77615      3.50669      6.93844         0.000339      0.000038     -0.000554
     -0.79167     -1.31455      7.79192        -0.001039      0.000140     -0.001227
     -0.57674     -1.02762     11.87148        -0.001187     -0.000559      0.001166
     -0.14371     -4.41005      4.71609         0.012100      0.004530     -0.005832
      0.64174     -3.50177      7.71211        -0.000776      0.000049     -0.000443
      0.78948      5.61364      6.63745        -0.001566      0.001321     -0.000298
      0.76104      1.12850      2.92140        -0.000906     -0.000721      0.001725
      0.86657     -1.82221      9.80901        -0.002878     -0.000333      0.000026
      0.84446      1.40418      6.88072        -0.001173     -0.000698     -0.001242
      1.42579     -4.96366      9.80171        -0.002108     -0.000307     -0.000304
      1.88766     -1.21513      7.46152        -0.000788      0.000050      0.001060
      1.79990     -0.40257      4.86462         0.001961     -0.000850      0.000393
     -2.12443      1.10310     12.19189         0.000018      0.000487     -0.000261
      2.03865     -1.32701     12.14758        -0.000535     -0.000603     -0.000861
     -1.80058      5.86932      7.25312        -0.001593     -0.001045      0.000298
      3.35098      1.15199      3.34861        -0.000568     -0.000645     -0.001870
      3.65009      0.88975      6.63320        -0.000571     -0.000327      0.001439
      4.47489      3.40455      6.93881        -0.000835     -0.000305      0.000326
     -4.66400     -1.82366      8.16483        -0.001526     -0.000110      0.000016
     -1.92948     -0.22775      8.19215        -0.001276      0.000021      0.000109
     -1.91423     -0.27628     11.34487        -0.000969      0.000126      0.000296
     -0.71311      5.03886      6.39062        -0.001980      0.000186     -0.000553
     -0.60452      1.92956      6.48643        -0.002150     -0.000096     -0.000461
     -0.56669      1.96603      3.31481        -0.001640     -0.000282      0.000586
      0.67773     -1.93085      8.20249        -0.002630     -0.000191     -0.000305
      0.70999     -1.92667     11.41156        -0.002283     -0.000587      0.000304
      0.81876     -5.01050      8.30275        -0.001669     -0.000027     -0.001339
      2.01854      0.22888      3.39270        -0.000674     -0.001238      0.000148
      4.87543      1.87683      6.46757        -0.001577     -0.000324      0.000075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90462972 eV

  ML energy  without entropy=     -320.90462972  ML energy(sigma->0) =     -320.90462972

      MLFF:  cpu time      0.0159: real time      0.0162
     LOOP+:  cpu time      0.0159: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.87946827 E(eV): -.32090463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2150  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35156   -14.12630   -13.99421     0.72682    -0.51854    -0.83410
  in kB     -28.57868   -28.13010   -27.86706     1.44734    -1.03259    -1.66098
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.130     -27.867       1.447      -1.033      -1.661
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07430      0.22661      6.51471        -0.000729     -0.000599      0.000977
      0.86732     -3.88396      4.83191         0.009730      0.001374     -0.001328
      2.05630     -3.18022      4.90523         0.009777      0.000711      0.003336
      1.83126     -2.02765      4.88437         0.002077      0.000202      0.000314
     -1.32164      3.44414      8.90075         0.003431      0.000116      0.001562
      2.55193     -3.42332      5.85816         0.001330      0.000505      0.001493
     -1.12654      5.14714      4.83027        -0.001634      0.000253     -0.000188
     -4.24539     -3.35752      7.82005        -0.000193     -0.000127      0.000822
     -3.40222     -0.83868      7.89690        -0.000928      0.000256      0.000642
     -1.79396      0.17793      9.77782         0.000905     -0.000744      0.000088
     -1.80458      1.37972      2.45868        -0.000072      0.000131     -0.001022
     -1.78725      1.14982      7.33223        -0.000833      0.000557      0.000845
     -0.93046      1.82201      4.89408        -0.002514     -0.000344     -0.000002
     -0.77613      3.50669      6.93842         0.000330      0.000038     -0.000556
     -0.79171     -1.31454      7.79187        -0.001032      0.000135     -0.001225
     -0.57679     -1.02764     11.87153        -0.001181     -0.000558      0.001163
     -0.14318     -4.40987      4.71585         0.012023      0.004521     -0.005810
      0.64170     -3.50177      7.71210        -0.000766      0.000048     -0.000443
      0.78942      5.61370      6.63743        -0.001555      0.001309     -0.000291
      0.76100      1.12847      2.92148        -0.000900     -0.000716      0.001722
      0.86645     -1.82222      9.80901        -0.002866     -0.000335      0.000027
      0.84441      1.40415      6.88067        -0.001164     -0.000690     -0.001240
      1.42570     -4.96367      9.80170        -0.002095     -0.000305     -0.000303
      1.88763     -1.21513      7.46156        -0.000782      0.000057      0.001056
      1.79999     -0.40260      4.86464         0.001950     -0.000844      0.000389
     -2.12443      1.10312     12.19188         0.000020      0.000480     -0.000260
      2.03862     -1.32703     12.14754        -0.000530     -0.000599     -0.000857
     -1.80065      5.86927      7.25313        -0.001582     -0.001038      0.000298
      3.35095      1.15196      3.34854        -0.000564     -0.000638     -0.001861
      3.65006      0.88973      6.63326        -0.000566     -0.000326      0.001432
      4.47485      3.40454      6.93882        -0.000826     -0.000305      0.000327
     -4.66404     -1.82367      8.16483        -0.001514     -0.000105      0.000016
     -1.92951     -0.22775      8.19215        -0.001270      0.000016      0.000112
     -1.91426     -0.27627     11.34488        -0.000964      0.000118      0.000294
     -0.71316      5.03886      6.39060        -0.001972      0.000186     -0.000547
     -0.60457      1.92956      6.48642        -0.002140     -0.000094     -0.000462
     -0.56673      1.96603      3.31482        -0.001631     -0.000288      0.000588
      0.67767     -1.93085      8.20248        -0.002610     -0.000193     -0.000301
      0.70994     -1.92669     11.41156        -0.002269     -0.000588      0.000302
      0.81872     -5.01050      8.30272        -0.001657     -0.000024     -0.001334
      2.01853      0.22885      3.39270        -0.000668     -0.001229      0.000154
      4.87539      1.87682      6.46757        -0.001563     -0.000324      0.000074
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90465923 eV

  ML energy  without entropy=     -320.90465923  ML energy(sigma->0) =     -320.90465923

      MLFF:  cpu time      0.0108: real time      0.0125
     LOOP+:  cpu time      0.0108: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.88101738 E(eV): -.32090466E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2151  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35161   -14.12607   -13.99492     0.72693    -0.51813    -0.83428
  in kB     -28.57877   -28.12964   -27.86849     1.44756    -1.03177    -1.66133
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.578     -28.130     -27.868       1.448      -1.032      -1.661
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07428      0.22659      6.51473        -0.000724     -0.000590      0.000976
      0.86788     -3.88389      4.83184         0.009668      0.001375     -0.001326
      2.05686     -3.18018      4.90542         0.009716      0.000711      0.003315
      1.83174     -2.02761      4.88444         0.002065      0.000201      0.000311
     -1.32086      3.44417      8.90110         0.003411      0.000116      0.001554
      2.55224     -3.42320      5.85851         0.001319      0.000503      0.001484
     -1.12661      5.14715      4.83026        -0.001624      0.000260     -0.000189
     -4.24539     -3.35752      7.82008        -0.000196     -0.000126      0.000824
     -3.40226     -0.83867      7.89693        -0.000923      0.000250      0.000634
     -1.79392      0.17790      9.77783         0.000899     -0.000750      0.000089
     -1.80459      1.37973      2.45864        -0.000069      0.000126     -0.001020
     -1.78729      1.14984      7.33226        -0.000827      0.000553      0.000845
     -0.93056      1.82200      4.89408        -0.002508     -0.000349     -0.000002
     -0.77611      3.50669      6.93840         0.000320      0.000037     -0.000557
     -0.79176     -1.31454      7.79182        -0.001027      0.000132     -0.001222
     -0.57684     -1.02767     11.87158        -0.001174     -0.000558      0.001159
     -0.14266     -4.40968      4.71560         0.011947      0.004511     -0.005789
      0.64166     -3.50177      7.71208        -0.000755      0.000048     -0.000443
      0.78935      5.61376      6.63742        -0.001545      0.001298     -0.000283
      0.76096      1.12844      2.92155        -0.000895     -0.000710      0.001718
      0.86633     -1.82223      9.80901        -0.002852     -0.000337      0.000028
      0.84436      1.40411      6.88062        -0.001155     -0.000682     -0.001238
      1.42561     -4.96369      9.80169        -0.002082     -0.000302     -0.000302
      1.88759     -1.21513      7.46160        -0.000775      0.000063      0.001052
      1.80007     -0.40264      4.86465         0.001939     -0.000838      0.000389
     -2.12443      1.10314     12.19187         0.000021      0.000473     -0.000259
      2.03860     -1.32706     12.14751        -0.000525     -0.000596     -0.000853
     -1.80072      5.86922      7.25314        -0.001571     -0.001032      0.000298
      3.35093      1.15193      3.34846        -0.000559     -0.000630     -0.001851
      3.65004      0.88972      6.63333        -0.000562     -0.000324      0.001424
      4.47481      3.40453      6.93883        -0.000817     -0.000305      0.000328
     -4.66407     -1.82367      8.16483        -0.001501     -0.000100      0.000016
     -1.92954     -0.22775      8.19216        -0.001263      0.000010      0.000114
     -1.91428     -0.27627     11.34489        -0.000959      0.000110      0.000291
     -0.71320      5.03887      6.39059        -0.001965      0.000186     -0.000541
     -0.60462      1.92955      6.48641        -0.002130     -0.000092     -0.000464
     -0.56677      1.96602      3.31484        -0.001622     -0.000293      0.000589
      0.67760     -1.93086      8.20247        -0.002589     -0.000196     -0.000297
      0.70988     -1.92670     11.41157        -0.002256     -0.000588      0.000301
      0.81868     -5.01050      8.30269        -0.001646     -0.000022     -0.001330
      2.01851      0.22882      3.39270        -0.000663     -0.001218      0.000156
      4.87535      1.87681      6.46758        -0.001548     -0.000323      0.000072
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90468857 eV

  ML energy  without entropy=     -320.90468857  ML energy(sigma->0) =     -320.90468857

      MLFF:  cpu time      0.0111: real time      0.0133
     LOOP+:  cpu time      0.0111: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.88256620 E(eV): -.32090469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2152  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35166   -14.12584   -13.99564     0.72704    -0.51772    -0.83446
  in kB     -28.57886   -28.12919   -27.86991     1.44778    -1.03095    -1.66168
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.579     -28.129     -27.870       1.448      -1.031      -1.662
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07426      0.22657      6.51476        -0.000720     -0.000582      0.000974
      0.86844     -3.88382      4.83177         0.009608      0.001376     -0.001325
      2.05743     -3.18015      4.90562         0.009656      0.000710      0.003295
      1.83222     -2.02757      4.88451         0.002052      0.000201      0.000309
     -1.32007      3.44420      8.90146         0.003391      0.000116      0.001546
      2.55255     -3.42309      5.85885         0.001309      0.000501      0.001476
     -1.12668      5.14716      4.83026        -0.001614      0.000267     -0.000189
     -4.24540     -3.35753      7.82012        -0.000198     -0.000126      0.000826
     -3.40230     -0.83866      7.89696        -0.000918      0.000243      0.000626
     -1.79388      0.17788      9.77783         0.000893     -0.000755      0.000092
     -1.80459      1.37974      2.45859        -0.000065      0.000121     -0.001018
     -1.78732      1.14987      7.33230        -0.000820      0.000547      0.000845
     -0.93067      1.82199      4.89408        -0.002501     -0.000354     -0.000003
     -0.77610      3.50669      6.93838         0.000311      0.000036     -0.000559
     -0.79180     -1.31453      7.79177        -0.001024      0.000131     -0.001220
     -0.57689     -1.02769     11.87163        -0.001168     -0.000558      0.001155
     -0.14214     -4.40950      4.71536         0.011870      0.004502     -0.005767
      0.64163     -3.50177      7.71206        -0.000745      0.000048     -0.000443
      0.78928      5.61382      6.63740        -0.001534      0.001286     -0.000276
      0.76092      1.12840      2.92162        -0.000889     -0.000705      0.001715
      0.86620     -1.82224      9.80901        -0.002839     -0.000338      0.000029
      0.84430      1.40408      6.88057        -0.001147     -0.000675     -0.001236
      1.42552     -4.96370      9.80168        -0.002069     -0.000300     -0.000301
      1.88756     -1.21513      7.46165        -0.000768      0.000069      0.001048
      1.80015     -0.40268      4.86467         0.001927     -0.000833      0.000393
     -2.12443      1.10317     12.19186         0.000023      0.000466     -0.000259
      2.03858     -1.32708     12.14747        -0.000520     -0.000592     -0.000849
     -1.80079      5.86918      7.25315        -0.001560     -0.001025      0.000298
      3.35090      1.15190      3.34838        -0.000555     -0.000623     -0.001841
      3.65001      0.88971      6.63339        -0.000557     -0.000322      0.001416
      4.47477      3.40451      6.93885        -0.000808     -0.000305      0.000329
     -4.66411     -1.82367      8.16483        -0.001489     -0.000095      0.000015
     -1.92958     -0.22774      8.19216        -0.001255      0.000004      0.000115
     -1.91431     -0.27626     11.34489        -0.000954      0.000102      0.000287
     -0.71325      5.03887      6.39058        -0.001958      0.000187     -0.000536
     -0.60467      1.92955      6.48640        -0.002119     -0.000090     -0.000465
     -0.56681      1.96602      3.31485        -0.001613     -0.000298      0.000590
      0.67754     -1.93086      8.20246        -0.002568     -0.000198     -0.000293
      0.70983     -1.92671     11.41158        -0.002242     -0.000589      0.000300
      0.81863     -5.01050      8.30266        -0.001636     -0.000020     -0.001325
      2.01849      0.22879      3.39270        -0.000656     -0.001206      0.000154
      4.87531      1.87680      6.46758        -0.001534     -0.000323      0.000070
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90471773 eV

  ML energy  without entropy=     -320.90471773  ML energy(sigma->0) =     -320.90471773

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.88411474 E(eV): -.32090472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2153  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35170   -14.12561   -13.99635     0.72715    -0.51732    -0.83464
  in kB     -28.57895   -28.12873   -27.87133     1.44800    -1.03015    -1.66204
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.579     -28.129     -27.871       1.448      -1.030      -1.662
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07424      0.22656      6.51478        -0.000715     -0.000574      0.000970
      0.86900     -3.88375      4.83169         0.009547      0.001377     -0.001324
      2.05799     -3.18011      4.90581         0.009596      0.000708      0.003274
      1.83269     -2.02753      4.88459         0.002040      0.000201      0.000306
     -1.31928      3.44422      8.90181         0.003372      0.000116      0.001538
      2.55287     -3.42298      5.85919         0.001299      0.000499      0.001467
     -1.12675      5.14716      4.83025        -0.001604      0.000274     -0.000188
     -4.24541     -3.35753      7.82015        -0.000201     -0.000126      0.000827
     -3.40235     -0.83865      7.89699        -0.000913      0.000236      0.000618
     -1.79384      0.17785      9.77783         0.000886     -0.000760      0.000095
     -1.80460      1.37975      2.45855        -0.000060      0.000116     -0.001015
     -1.78736      1.14989      7.33233        -0.000814      0.000541      0.000846
     -0.93077      1.82198      4.89408        -0.002494     -0.000360     -0.000003
     -0.77608      3.50670      6.93836         0.000302      0.000036     -0.000560
     -0.79185     -1.31452      7.79172        -0.001021      0.000129     -0.001217
     -0.57694     -1.02771     11.87168        -0.001162     -0.000558      0.001150
     -0.14162     -4.40931      4.71512         0.011794      0.004492     -0.005745
      0.64159     -3.50177      7.71204        -0.000734      0.000047     -0.000443
      0.78922      5.61388      6.63739        -0.001524      0.001273     -0.000269
      0.76089      1.12837      2.92169        -0.000883     -0.000700      0.001711
      0.86608     -1.82226      9.80901        -0.002826     -0.000340      0.000030
      0.84425      1.40405      6.88052        -0.001138     -0.000666     -0.001233
      1.42543     -4.96372      9.80166        -0.002056     -0.000297     -0.000301
      1.88753     -1.21513      7.46169        -0.000761      0.000074      0.001045
      1.80023     -0.40271      4.86469         0.001916     -0.000829      0.000401
     -2.12443      1.10319     12.19185         0.000025      0.000460     -0.000258
      2.03855     -1.32711     12.14743        -0.000515     -0.000589     -0.000846
     -1.80086      5.86913      7.25317        -0.001549     -0.001018      0.000299
      3.35088      1.15187      3.34830        -0.000551     -0.000616     -0.001831
      3.64999      0.88969      6.63345        -0.000551     -0.000320      0.001408
      4.47473      3.40450      6.93886        -0.000799     -0.000305      0.000330
     -4.66415     -1.82368      8.16483        -0.001477     -0.000091      0.000015
     -1.92961     -0.22774      8.19216        -0.001247     -0.000001      0.000116
     -1.91433     -0.27626     11.34490        -0.000948      0.000095      0.000284
     -0.71330      5.03888      6.39056        -0.001951      0.000188     -0.000531
     -0.60472      1.92955      6.48639        -0.002108     -0.000088     -0.000467
     -0.56685      1.96601      3.31486        -0.001605     -0.000302      0.000590
      0.67747     -1.93086      8.20246        -0.002546     -0.000200     -0.000290
      0.70977     -1.92673     11.41159        -0.002228     -0.000589      0.000301
      0.81859     -5.01051      8.30262        -0.001625     -0.000020     -0.001320
      2.01847      0.22876      3.39271        -0.000649     -0.001193      0.000149
      4.87527      1.87680      6.46758        -0.001520     -0.000323      0.000068
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90474672 eV

  ML energy  without entropy=     -320.90474672  ML energy(sigma->0) =     -320.90474672

      MLFF:  cpu time      0.0122: real time      0.0123
     LOOP+:  cpu time      0.0122: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.88566299 E(eV): -.32090475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2154  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35175   -14.12538   -13.99706     0.72727    -0.51691    -0.83482
  in kB     -28.57904   -28.12827   -27.87274     1.44823    -1.02934    -1.66239
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.579     -28.128     -27.873       1.448      -1.029      -1.662
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07422      0.22654      6.51480        -0.000711     -0.000565      0.000966
      0.86956     -3.88367      4.83162         0.009486      0.001378     -0.001322
      2.05855     -3.18007      4.90600         0.009536      0.000707      0.003254
      1.83317     -2.02748      4.88466         0.002027      0.000202      0.000303
     -1.31850      3.44425      8.90217         0.003352      0.000116      0.001530
      2.55318     -3.42286      5.85953         0.001290      0.000497      0.001459
     -1.12682      5.14717      4.83024        -0.001594      0.000281     -0.000186
     -4.24542     -3.35754      7.82018        -0.000203     -0.000126      0.000829
     -3.40239     -0.83863      7.89702        -0.000907      0.000230      0.000610
     -1.79380      0.17782      9.77784         0.000880     -0.000765      0.000098
     -1.80460      1.37975      2.45851        -0.000056      0.000112     -0.001012
     -1.78740      1.14991      7.33236        -0.000808      0.000534      0.000847
     -0.93088      1.82196      4.89408        -0.002488     -0.000365     -0.000003
     -0.77606      3.50670      6.93834         0.000294      0.000036     -0.000562
     -0.79189     -1.31451      7.79167        -0.001018      0.000129     -0.001214
     -0.57700     -1.02773     11.87172        -0.001155     -0.000558      0.001146
     -0.14110     -4.40913      4.71487         0.011718      0.004482     -0.005723
      0.64156     -3.50176      7.71203        -0.000723      0.000047     -0.000444
      0.78915      5.61394      6.63737        -0.001515      0.001261     -0.000262
      0.76085      1.12834      2.92176        -0.000877     -0.000695      0.001707
      0.86596     -1.82227      9.80901        -0.002812     -0.000341      0.000030
      0.84420      1.40402      6.88047        -0.001130     -0.000658     -0.001230
      1.42534     -4.96373      9.80165        -0.002043     -0.000294     -0.000301
      1.88749     -1.21513      7.46173        -0.000755      0.000078      0.001042
      1.80032     -0.40275      4.86470         0.001906     -0.000825      0.000411
     -2.12443      1.10321     12.19184         0.000026      0.000454     -0.000257
      2.03853     -1.32713     12.14740        -0.000510     -0.000585     -0.000843
     -1.80092      5.86909      7.25318        -0.001538     -0.001011      0.000300
      3.35085      1.15184      3.34822        -0.000547     -0.000610     -0.001821
      3.64996      0.88968      6.63351        -0.000545     -0.000318      0.001401
      4.47470      3.40449      6.93887        -0.000790     -0.000305      0.000331
     -4.66418     -1.82368      8.16483        -0.001466     -0.000087      0.000015
     -1.92964     -0.22774      8.19216        -0.001239     -0.000007      0.000116
     -1.91435     -0.27625     11.34490        -0.000943      0.000087      0.000282
     -0.71335      5.03888      6.39055        -0.001943      0.000190     -0.000526
     -0.60477      1.92955      6.48638        -0.002097     -0.000087     -0.000468
     -0.56689      1.96601      3.31487        -0.001596     -0.000305      0.000591
      0.67741     -1.93087      8.20245        -0.002526     -0.000202     -0.000287
      0.70972     -1.92674     11.41159        -0.002214     -0.000588      0.000302
      0.81855     -5.01051      8.30259        -0.001614     -0.000020     -0.001315
      2.01846      0.22873      3.39271        -0.000642     -0.001180      0.000143
      4.87523      1.87679      6.46758        -0.001506     -0.000323      0.000067
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90477553 eV

  ML energy  without entropy=     -320.90477553  ML energy(sigma->0) =     -320.90477553

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.88721097 E(eV): -.32090478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2155  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35179   -14.12515   -13.99777     0.72738    -0.51651    -0.83499
  in kB     -28.57913   -28.12781   -27.87415     1.44846    -1.02854    -1.66275
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.579     -28.128     -27.874       1.449      -1.029      -1.663
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07420      0.22653      6.51483        -0.000707     -0.000557      0.000960
      0.87012     -3.88360      4.83155         0.009426      0.001378     -0.001321
      2.05911     -3.18003      4.90619         0.009476      0.000705      0.003234
      1.83364     -2.02744      4.88473         0.002015      0.000203      0.000300
     -1.31771      3.44427      8.90253         0.003333      0.000116      0.001522
      2.55349     -3.42275      5.85988         0.001280      0.000495      0.001451
     -1.12690      5.14718      4.83023        -0.001583      0.000288     -0.000184
     -4.24542     -3.35754      7.82021        -0.000206     -0.000128      0.000831
     -3.40243     -0.83862      7.89704        -0.000901      0.000224      0.000602
     -1.79376      0.17779      9.77784         0.000874     -0.000769      0.000101
     -1.80460      1.37976      2.45847        -0.000051      0.000107     -0.001009
     -1.78744      1.14994      7.33240        -0.000801      0.000527      0.000848
     -0.93098      1.82195      4.89408        -0.002481     -0.000370     -0.000004
     -0.77604      3.50670      6.93832         0.000285      0.000036     -0.000563
     -0.79194     -1.31451      7.79162        -0.001014      0.000127     -0.001211
     -0.57705     -1.02776     11.87177        -0.001148     -0.000558      0.001140
     -0.14058     -4.40894      4.71463         0.011641      0.004472     -0.005701
      0.64152     -3.50176      7.71201        -0.000712      0.000047     -0.000444
      0.78908      5.61400      6.63736        -0.001506      0.001248     -0.000256
      0.76081      1.12831      2.92183        -0.000871     -0.000689      0.001702
      0.86584     -1.82228      9.80901        -0.002798     -0.000342      0.000030
      0.84415      1.40399      6.88042        -0.001123     -0.000649     -0.001227
      1.42525     -4.96374      9.80164        -0.002031     -0.000292     -0.000301
      1.88746     -1.21513      7.46178        -0.000749      0.000082      0.001041
      1.80040     -0.40279      4.86472         0.001896     -0.000821      0.000420
     -2.12443      1.10323     12.19183         0.000026      0.000449     -0.000256
      2.03851     -1.32716     12.14736        -0.000506     -0.000582     -0.000840
     -1.80099      5.86904      7.25319        -0.001528     -0.001003      0.000302
      3.35083      1.15181      3.34814        -0.000544     -0.000604     -0.001811
      3.64994      0.88966      6.63357        -0.000540     -0.000316      0.001392
      4.47466      3.40448      6.93888        -0.000781     -0.000305      0.000331
     -4.66422     -1.82368      8.16483        -0.001455     -0.000084      0.000015
     -1.92967     -0.22774      8.19217        -0.001230     -0.000013      0.000116
     -1.91438     -0.27625     11.34491        -0.000937      0.000079      0.000280
     -0.71340      5.03888      6.39054        -0.001935      0.000192     -0.000522
     -0.60482      1.92955      6.48637        -0.002086     -0.000086     -0.000469
     -0.56693      1.96600      3.31489        -0.001589     -0.000308      0.000590
      0.67734     -1.93087      8.20244        -0.002506     -0.000202     -0.000285
      0.70966     -1.92675     11.41160        -0.002200     -0.000587      0.000304
      0.81851     -5.01051      8.30256        -0.001603     -0.000021     -0.001311
      2.01844      0.22870      3.39271        -0.000635     -0.001166      0.000136
      4.87519      1.87678      6.46758        -0.001493     -0.000323      0.000065
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90480418 eV

  ML energy  without entropy=     -320.90480418  ML energy(sigma->0) =     -320.90480418

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.88875866 E(eV): -.32090480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2156  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35183   -14.12491   -13.99847     0.72750    -0.51611    -0.83517
  in kB     -28.57922   -28.12735   -27.87556     1.44869    -1.02774    -1.66310
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.579     -28.127     -27.876       1.449      -1.028      -1.663
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07418      0.22651      6.51485        -0.000703     -0.000549      0.000955
      0.87068     -3.88352      4.83148         0.009365      0.001378     -0.001319
      2.05968     -3.17999      4.90638         0.009417      0.000704      0.003214
      1.83412     -2.02740      4.88481         0.002002      0.000203      0.000297
     -1.31692      3.44430      8.90288         0.003313      0.000115      0.001514
      2.55380     -3.42264      5.86022         0.001270      0.000493      0.001442
     -1.12697      5.14718      4.83022        -0.001573      0.000295     -0.000181
     -4.24543     -3.35755      7.82025        -0.000208     -0.000130      0.000833
     -3.40247     -0.83861      7.89707        -0.000894      0.000219      0.000593
     -1.79372      0.17776      9.77785         0.000868     -0.000773      0.000103
     -1.80461      1.37977      2.45843        -0.000046      0.000103     -0.001006
     -1.78747      1.14996      7.33243        -0.000794      0.000521      0.000848
     -0.93109      1.82194      4.89408        -0.002474     -0.000374     -0.000004
     -0.77603      3.50670      6.93829         0.000276      0.000036     -0.000565
     -0.79198     -1.31450      7.79157        -0.001009      0.000126     -0.001207
     -0.57710     -1.02778     11.87182        -0.001141     -0.000558      0.001135
     -0.14006     -4.40875      4.71438         0.011565      0.004462     -0.005679
      0.64149     -3.50176      7.71199        -0.000702      0.000047     -0.000444
      0.78901      5.61405      6.63734        -0.001498      0.001236     -0.000249
      0.76077      1.12828      2.92190        -0.000865     -0.000684      0.001697
      0.86572     -1.82230      9.80902        -0.002784     -0.000344      0.000031
      0.84410      1.40395      6.88037        -0.001117     -0.000639     -0.001224
      1.42516     -4.96376      9.80163        -0.002018     -0.000289     -0.000301
      1.88742     -1.21513      7.46182        -0.000743      0.000084      0.001039
      1.80048     -0.40282      4.86474         0.001886     -0.000816      0.000428
     -2.12443      1.10326     12.19181         0.000027      0.000445     -0.000254
      2.03848     -1.32719     12.14733        -0.000502     -0.000578     -0.000838
     -1.80106      5.86900      7.25320        -0.001518     -0.000995      0.000304
      3.35081      1.15179      3.34806        -0.000541     -0.000598     -0.001801
      3.64991      0.88965      6.63363        -0.000534     -0.000314      0.001384
      4.47462      3.40446      6.93890        -0.000773     -0.000305      0.000332
     -4.66426     -1.82369      8.16483        -0.001446     -0.000082      0.000015
     -1.92970     -0.22774      8.19217        -0.001222     -0.000019      0.000115
     -1.91440     -0.27624     11.34492        -0.000932      0.000070      0.000279
     -0.71344      5.03889      6.39052        -0.001925      0.000193     -0.000519
     -0.60488      1.92954      6.48636        -0.002076     -0.000086     -0.000469
     -0.56697      1.96599      3.31490        -0.001582     -0.000309      0.000590
      0.67728     -1.93088      8.20243        -0.002487     -0.000201     -0.000285
      0.70960     -1.92677     11.41161        -0.002186     -0.000586      0.000307
      0.81847     -5.01051      8.30253        -0.001590     -0.000023     -0.001306
      2.01842      0.22867      3.39271        -0.000627     -0.001153      0.000131
      4.87515      1.87677      6.46759        -0.001480     -0.000324      0.000064
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90483265 eV

  ML energy  without entropy=     -320.90483265  ML energy(sigma->0) =     -320.90483265

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.89030606 E(eV): -.32090483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2157  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35188   -14.12468   -13.99918     0.72762    -0.51570    -0.83535
  in kB     -28.57930   -28.12688   -27.87697     1.44892    -1.02694    -1.66346
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.579     -28.127     -27.877       1.449      -1.027      -1.663
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07416      0.22649      6.51488        -0.000698     -0.000540      0.000949
      0.87124     -3.88345      4.83140         0.009305      0.001378     -0.001317
      2.06024     -3.17996      4.90658         0.009358      0.000703      0.003194
      1.83460     -2.02735      4.88488         0.001990      0.000204      0.000294
     -1.31614      3.44433      8.90324         0.003294      0.000115      0.001506
      2.55411     -3.42252      5.86056         0.001260      0.000491      0.001434
     -1.12704      5.14719      4.83022        -0.001562      0.000301     -0.000178
     -4.24544     -3.35755      7.82028        -0.000210     -0.000132      0.000835
     -3.40251     -0.83860      7.89710        -0.000887      0.000215      0.000585
     -1.79368      0.17774      9.77785         0.000862     -0.000777      0.000104
     -1.80461      1.37977      2.45838        -0.000041      0.000098     -0.001003
     -1.78751      1.14999      7.33247        -0.000787      0.000515      0.000848
     -0.93119      1.82193      4.89408        -0.002467     -0.000379     -0.000004
     -0.77601      3.50670      6.93827         0.000268      0.000036     -0.000566
     -0.79203     -1.31449      7.79151        -0.001003      0.000124     -0.001203
     -0.57715     -1.02780     11.87187        -0.001134     -0.000558      0.001129
     -0.13954     -4.40856      4.71414         0.011489      0.004451     -0.005656
      0.64145     -3.50176      7.71197        -0.000691      0.000046     -0.000445
      0.78895      5.61411      6.63733        -0.001491      0.001223     -0.000243
      0.76073      1.12825      2.92198        -0.000858     -0.000679      0.001691
      0.86560     -1.82231      9.80902        -0.002770     -0.000345      0.000031
      0.84405      1.40392      6.88032        -0.001110     -0.000629     -0.001221
      1.42507     -4.96377      9.80161        -0.002005     -0.000286     -0.000301
      1.88739     -1.21513      7.46186        -0.000738      0.000086      0.001039
      1.80056     -0.40286      4.86475         0.001877     -0.000811      0.000433
     -2.12443      1.10328     12.19180         0.000027      0.000440     -0.000253
      2.03846     -1.32721     12.14729        -0.000498     -0.000575     -0.000835
     -1.80113      5.86895      7.25321        -0.001508     -0.000987      0.000307
      3.35078      1.15176      3.34798        -0.000538     -0.000593     -0.001791
      3.64989      0.88964      6.63369        -0.000528     -0.000312      0.001376
      4.47458      3.40445      6.93891        -0.000764     -0.000304      0.000333
     -4.66429     -1.82369      8.16483        -0.001438     -0.000081      0.000015
     -1.92973     -0.22773      8.19217        -0.001214     -0.000025      0.000115
     -1.91442     -0.27624     11.34492        -0.000926      0.000062      0.000280
     -0.71349      5.03889      6.39051        -0.001915      0.000195     -0.000517
     -0.60493      1.92954      6.48635        -0.002066     -0.000086     -0.000468
     -0.56701      1.96599      3.31491        -0.001575     -0.000309      0.000589
      0.67721     -1.93088      8.20243        -0.002469     -0.000199     -0.000285
      0.70955     -1.92678     11.41161        -0.002172     -0.000585      0.000310
      0.81843     -5.01051      8.30250        -0.001577     -0.000026     -0.001302
      2.01840      0.22864      3.39271        -0.000620     -0.001141      0.000128
      4.87511      1.87677      6.46759        -0.001467     -0.000325      0.000062
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90486095 eV

  ML energy  without entropy=     -320.90486095  ML energy(sigma->0) =     -320.90486095

      MLFF:  cpu time      0.0119: real time      0.0123
     LOOP+:  cpu time      0.0119: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.89185319 E(eV): -.32090486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2158  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35192   -14.12445   -13.99989     0.72774    -0.51530    -0.83553
  in kB     -28.57938   -28.12641   -27.87839     1.44916    -1.02613    -1.66381
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.579     -28.126     -27.878       1.449      -1.026      -1.664
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07414      0.22648      6.51490        -0.000693     -0.000531      0.000944
      0.87180     -3.88337      4.83133         0.009245      0.001377     -0.001316
      2.06080     -3.17992      4.90677         0.009299      0.000703      0.003174
      1.83507     -2.02731      4.88495         0.001978      0.000205      0.000292
     -1.31535      3.44435      8.90359         0.003274      0.000115      0.001498
      2.55442     -3.42241      5.86090         0.001250      0.000489      0.001426
     -1.12711      5.14720      4.83021        -0.001551      0.000308     -0.000175
     -4.24544     -3.35756      7.82031        -0.000212     -0.000134      0.000837
     -3.40255     -0.83859      7.89713        -0.000878      0.000211      0.000576
     -1.79365      0.17771      9.77785         0.000856     -0.000780      0.000105
     -1.80462      1.37978      2.45834        -0.000037      0.000094     -0.001001
     -1.78755      1.15001      7.33250        -0.000779      0.000510      0.000848
     -0.93130      1.82192      4.89408        -0.002460     -0.000384     -0.000004
     -0.77599      3.50671      6.93825         0.000259      0.000036     -0.000567
     -0.79207     -1.31449      7.79146        -0.000995      0.000121     -0.001198
     -0.57720     -1.02782     11.87192        -0.001127     -0.000558      0.001123
     -0.13902     -4.40837      4.71389         0.011412      0.004441     -0.005634
      0.64142     -3.50176      7.71195        -0.000680      0.000046     -0.000445
      0.78888      5.61417      6.63732        -0.001483      0.001211     -0.000237
      0.76069      1.12822      2.92205        -0.000852     -0.000674      0.001685
      0.86548     -1.82232      9.80902        -0.002756     -0.000346      0.000031
      0.84400      1.40389      6.88027        -0.001104     -0.000619     -0.001218
      1.42498     -4.96378      9.80160        -0.001993     -0.000283     -0.000302
      1.88736     -1.21513      7.46191        -0.000732      0.000087      0.001038
      1.80065     -0.40290      4.86477         0.001869     -0.000806      0.000434
     -2.12443      1.10330     12.19179         0.000026      0.000436     -0.000251
      2.03844     -1.32724     12.14725        -0.000494     -0.000571     -0.000832
     -1.80120      5.86891      7.25323        -0.001499     -0.000979      0.000310
      3.35076      1.15173      3.34790        -0.000536     -0.000587     -0.001780
      3.64986      0.88962      6.63375        -0.000522     -0.000309      0.001368
      4.47455      3.40444      6.93892        -0.000755     -0.000304      0.000333
     -4.66433     -1.82369      8.16483        -0.001431     -0.000080      0.000016
     -1.92977     -0.22773      8.19218        -0.001206     -0.000031      0.000114
     -1.91445     -0.27623     11.34493        -0.000921      0.000053      0.000282
     -0.71354      5.03890      6.39050        -0.001905      0.000196     -0.000514
     -0.60498      1.92954      6.48634        -0.002057     -0.000087     -0.000467
     -0.56704      1.96598      3.31493        -0.001570     -0.000309      0.000588
      0.67715     -1.93089      8.20242        -0.002452     -0.000197     -0.000285
      0.70949     -1.92679     11.41162        -0.002157     -0.000583      0.000313
      0.81839     -5.01051      8.30246        -0.001564     -0.000029     -0.001297
      2.01839      0.22861      3.39272        -0.000613     -0.001131      0.000128
      4.87507      1.87676      6.46759        -0.001454     -0.000325      0.000061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90488907 eV

  ML energy  without entropy=     -320.90488907  ML energy(sigma->0) =     -320.90488907

      MLFF:  cpu time      0.0101: real time      0.0153
     LOOP+:  cpu time      0.0101: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.89340003 E(eV): -.32090489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2159  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35195   -14.12421   -14.00060     0.72786    -0.51490    -0.83570
  in kB     -28.57946   -28.12594   -27.87980     1.44940    -1.02533    -1.66416
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.579     -28.126     -27.880       1.449      -1.025      -1.664
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07412      0.22646      6.51492        -0.000688     -0.000523      0.000939
      0.87236     -3.88330      4.83126         0.009185      0.001377     -0.001314
      2.06136     -3.17988      4.90696         0.009240      0.000703      0.003154
      1.83555     -2.02726      4.88502         0.001966      0.000205      0.000289
     -1.31456      3.44438      8.90395         0.003254      0.000115      0.001490
      2.55473     -3.42229      5.86125         0.001240      0.000487      0.001417
     -1.12718      5.14721      4.83020        -0.001540      0.000315     -0.000173
     -4.24545     -3.35756      7.82034        -0.000214     -0.000135      0.000839
     -3.40259     -0.83858      7.89716        -0.000870      0.000208      0.000568
     -1.79361      0.17768      9.77786         0.000849     -0.000783      0.000104
     -1.80462      1.37979      2.45830        -0.000032      0.000089     -0.000998
     -1.78758      1.15003      7.33254        -0.000771      0.000506      0.000847
     -0.93140      1.82190      4.89408        -0.002453     -0.000389     -0.000004
     -0.77598      3.50671      6.93823         0.000251      0.000036     -0.000569
     -0.79212     -1.31448      7.79141        -0.000986      0.000117     -0.001193
     -0.57725     -1.02785     11.87197        -0.001120     -0.000559      0.001117
     -0.13850     -4.40818      4.71365         0.011336      0.004431     -0.005612
      0.64138     -3.50176      7.71194        -0.000669      0.000046     -0.000446
      0.78881      5.61423      6.63730        -0.001475      0.001199     -0.000231
      0.76065      1.12819      2.92212        -0.000845     -0.000669      0.001679
      0.86535     -1.82233      9.80902        -0.002742     -0.000347      0.000032
      0.84395      1.40386      6.88022        -0.001097     -0.000609     -0.001214
      1.42489     -4.96380      9.80159        -0.001981     -0.000280     -0.000302
      1.88732     -1.21513      7.46195        -0.000727      0.000089      0.001038
      1.80073     -0.40293      4.86479         0.001861     -0.000799      0.000433
     -2.12443      1.10332     12.19178         0.000026      0.000431     -0.000250
      2.03841     -1.32726     12.14722        -0.000490     -0.000568     -0.000830
     -1.80126      5.86886      7.25324        -0.001490     -0.000971      0.000312
      3.35073      1.15170      3.34782        -0.000533     -0.000582     -0.001770
      3.64984      0.88961      6.63382        -0.000517     -0.000307      0.001360
      4.47451      3.40443      6.93894        -0.000746     -0.000304      0.000334
     -4.66437     -1.82369      8.16483        -0.001425     -0.000081      0.000017
     -1.92980     -0.22773      8.19218        -0.001197     -0.000037      0.000114
     -1.91447     -0.27623     11.34494        -0.000917      0.000045      0.000285
     -0.71359      5.03890      6.39048        -0.001894      0.000197     -0.000512
     -0.60503      1.92954      6.48632        -0.002049     -0.000088     -0.000466
     -0.56708      1.96597      3.31494        -0.001564     -0.000309      0.000588
      0.67709     -1.93089      8.20241        -0.002437     -0.000194     -0.000286
      0.70944     -1.92681     11.41163        -0.002143     -0.000582      0.000316
      0.81834     -5.01051      8.30243        -0.001550     -0.000031     -0.001293
      2.01837      0.22858      3.39272        -0.000606     -0.001121      0.000130
      4.87503      1.87675      6.46759        -0.001441     -0.000326      0.000060
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90491703 eV

  ML energy  without entropy=     -320.90491703  ML energy(sigma->0) =     -320.90491703

      MLFF:  cpu time      0.0109: real time      0.0129
     LOOP+:  cpu time      0.0109: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.89494660 E(eV): -.32090492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2160  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35199   -14.12398   -14.00132     0.72798    -0.51449    -0.83587
  in kB     -28.57952   -28.12548   -27.88123     1.44965    -1.02452    -1.66450
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.125     -27.881       1.450      -1.025      -1.665
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07410      0.22644      6.51495        -0.000683     -0.000514      0.000935
      0.87292     -3.88322      4.83118         0.009126      0.001376     -0.001312
      2.06192     -3.17984      4.90715         0.009180      0.000704      0.003133
      1.83602     -2.02722      4.88510         0.001955      0.000205      0.000287
     -1.31378      3.44441      8.90431         0.003234      0.000114      0.001482
      2.55503     -3.42218      5.86159         0.001230      0.000486      0.001409
     -1.12725      5.14722      4.83019        -0.001529      0.000322     -0.000171
     -4.24546     -3.35757      7.82038        -0.000216     -0.000136      0.000841
     -3.40263     -0.83856      7.89719        -0.000862      0.000205      0.000559
     -1.79357      0.17765      9.77786         0.000843     -0.000786      0.000103
     -1.80463      1.37979      2.45826        -0.000028      0.000085     -0.000996
     -1.78762      1.15006      7.33257        -0.000762      0.000502      0.000845
     -0.93151      1.82189      4.89408        -0.002445     -0.000393     -0.000003
     -0.77596      3.50671      6.93820         0.000242      0.000036     -0.000570
     -0.79216     -1.31447      7.79136        -0.000976      0.000113     -0.001187
     -0.57730     -1.02787     11.87202        -0.001113     -0.000559      0.001112
     -0.13798     -4.40799      4.71340         0.011260      0.004420     -0.005589
      0.64135     -3.50175      7.71192        -0.000659      0.000045     -0.000446
      0.78875      5.61428      6.63729        -0.001467      0.001187     -0.000225
      0.76061      1.12816      2.92219        -0.000839     -0.000663      0.001672
      0.86523     -1.82235      9.80902        -0.002727     -0.000348      0.000033
      0.84390      1.40383      6.88016        -0.001090     -0.000598     -0.001210
      1.42480     -4.96381      9.80158        -0.001969     -0.000278     -0.000302
      1.88729     -1.21513      7.46200        -0.000721      0.000091      0.001037
      1.80081     -0.40297      4.86481         0.001854     -0.000793      0.000427
     -2.12442      1.10334     12.19177         0.000025      0.000426     -0.000249
      2.03839     -1.32729     12.14718        -0.000485     -0.000564     -0.000827
     -1.80133      5.86882      7.25325        -0.001481     -0.000964      0.000314
      3.35071      1.15167      3.34774        -0.000530     -0.000576     -0.001759
      3.64981      0.88959      6.63388        -0.000512     -0.000306      0.001352
      4.47447      3.40441      6.93895        -0.000738     -0.000304      0.000334
     -4.66441     -1.82370      8.16483        -0.001419     -0.000082      0.000018
     -1.92983     -0.22773      8.19218        -0.001189     -0.000044      0.000113
     -1.91449     -0.27623     11.34494        -0.000912      0.000036      0.000289
     -0.71364      5.03891      6.39047        -0.001884      0.000198     -0.000509
     -0.60508      1.92954      6.48631        -0.002042     -0.000089     -0.000463
     -0.56712      1.96597      3.31496        -0.001559     -0.000309      0.000587
      0.67702     -1.93090      8.20240        -0.002423     -0.000190     -0.000287
      0.70938     -1.92682     11.41164        -0.002128     -0.000581      0.000317
      0.81830     -5.01051      8.30240        -0.001536     -0.000034     -0.001289
      2.01835      0.22855      3.39272        -0.000600     -0.001113      0.000136
      4.87499      1.87674      6.46759        -0.001427     -0.000326      0.000058
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90494481 eV

  ML energy  without entropy=     -320.90494481  ML energy(sigma->0) =     -320.90494481

      MLFF:  cpu time      0.0116: real time      0.0120
     LOOP+:  cpu time      0.0116: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.89649288 E(eV): -.32090494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2161  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35202   -14.12374   -14.00203     0.72811    -0.51408    -0.83605
  in kB     -28.57958   -28.12501   -27.88265     1.44990    -1.02371    -1.66484
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.125     -27.883       1.450      -1.024      -1.665
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07409      0.22643      6.51497        -0.000678     -0.000506      0.000931
      0.87348     -3.88315      4.83111         0.009066      0.001374     -0.001310
      2.06248     -3.17980      4.90734         0.009121      0.000705      0.003113
      1.83650     -2.02717      4.88517         0.001943      0.000205      0.000285
     -1.31299      3.44443      8.90466         0.003215      0.000114      0.001474
      2.55534     -3.42206      5.86193         0.001220      0.000484      0.001400
     -1.12732      5.14723      4.83018        -0.001518      0.000329     -0.000170
     -4.24547     -3.35758      7.82041        -0.000218     -0.000136      0.000843
     -3.40267     -0.83855      7.89722        -0.000854      0.000201      0.000550
     -1.79353      0.17762      9.77787         0.000837     -0.000789      0.000102
     -1.80463      1.37980      2.45821        -0.000025      0.000080     -0.000994
     -1.78766      1.15008      7.33261        -0.000754      0.000499      0.000843
     -0.93161      1.82188      4.89408        -0.002438     -0.000398     -0.000003
     -0.77594      3.50671      6.93818         0.000234      0.000036     -0.000572
     -0.79221     -1.31446      7.79131        -0.000966      0.000109     -0.001182
     -0.57735     -1.02789     11.87207        -0.001106     -0.000559      0.001106
     -0.13747     -4.40780      4.71315         0.011184      0.004410     -0.005567
      0.64131     -3.50175      7.71190        -0.000648      0.000044     -0.000446
      0.78868      5.61434      6.63727        -0.001458      0.001176     -0.000219
      0.76057      1.12813      2.92227        -0.000833     -0.000657      0.001664
      0.86511     -1.82236      9.80902        -0.002713     -0.000349      0.000034
      0.84385      1.40380      6.88011        -0.001083     -0.000588     -0.001206
      1.42471     -4.96382      9.80156        -0.001957     -0.000275     -0.000301
      1.88726     -1.21513      7.46204        -0.000714      0.000093      0.001036
      1.80090     -0.40300      4.86482         0.001847     -0.000786      0.000420
     -2.12442      1.10336     12.19176         0.000025      0.000420     -0.000249
      2.03837     -1.32731     12.14715        -0.000481     -0.000560     -0.000823
     -1.80140      5.86877      7.25326        -0.001471     -0.000957      0.000316
      3.35068      1.15164      3.34766        -0.000527     -0.000570     -0.001748
      3.64979      0.88958      6.63394        -0.000507     -0.000304      0.001344
      4.47444      3.40440      6.93896        -0.000729     -0.000304      0.000335
     -4.66444     -1.82370      8.16483        -0.001414     -0.000083      0.000019
     -1.92986     -0.22773      8.19218        -0.001180     -0.000050      0.000112
     -1.91452     -0.27622     11.34495        -0.000908      0.000027      0.000294
     -0.71368      5.03891      6.39046        -0.001873      0.000199     -0.000505
     -0.60513      1.92953      6.48630        -0.002036     -0.000090     -0.000461
     -0.56716      1.96596      3.31497        -0.001554     -0.000309      0.000587
      0.67696     -1.93090      8.20240        -0.002409     -0.000188     -0.000287
      0.70933     -1.92683     11.41164        -0.002114     -0.000580      0.000318
      0.81826     -5.01051      8.30237        -0.001522     -0.000035     -0.001284
      2.01834      0.22852      3.39272        -0.000594     -0.001105      0.000144
      4.87495      1.87674      6.46760        -0.001413     -0.000327      0.000057
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90497243 eV

  ML energy  without entropy=     -320.90497243  ML energy(sigma->0) =     -320.90497243

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.89803889 E(eV): -.32090497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2162  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35201   -14.12349   -14.00274     0.72821    -0.51369    -0.83620
  in kB     -28.57957   -28.12451   -27.88406     1.45011    -1.02292    -1.66515
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.124     -27.884       1.450      -1.023      -1.665
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07407      0.22641      6.51500        -0.000678     -0.000494      0.000925
      0.87404     -3.88307      4.83104         0.009007      0.001373     -0.001308
      2.06304     -3.17976      4.90753         0.009062      0.000707      0.003092
      1.83697     -2.02713      4.88524         0.001932      0.000204      0.000284
     -1.31221      3.44446      8.90502         0.003195      0.000113      0.001466
      2.55565     -3.42195      5.86227         0.001210      0.000482      0.001392
     -1.12739      5.14723      4.83017        -0.001507      0.000336     -0.000170
     -4.24547     -3.35758      7.82045        -0.000219     -0.000136      0.000844
     -3.40271     -0.83854      7.89724        -0.000847      0.000198      0.000542
     -1.79349      0.17758      9.77787         0.000830     -0.000792      0.000100
     -1.80463      1.37981      2.45817        -0.000022      0.000076     -0.000993
     -1.78769      1.15011      7.33264        -0.000745      0.000496      0.000841
     -0.93172      1.82186      4.89408        -0.002430     -0.000402     -0.000002
     -0.77593      3.50671      6.93816         0.000225      0.000035     -0.000574
     -0.79225     -1.31446      7.79125        -0.000955      0.000105     -0.001176
     -0.57740     -1.02792     11.87212        -0.001099     -0.000558      0.001100
     -0.13695     -4.40761      4.71291         0.011114      0.004395     -0.005541
      0.64128     -3.50175      7.71188        -0.000638      0.000044     -0.000446
      0.78861      5.61440      6.63726        -0.001448      0.001165     -0.000213
      0.76053      1.12809      2.92234        -0.000827     -0.000651      0.001657
      0.86499     -1.82238      9.80902        -0.002699     -0.000350      0.000035
      0.84380      1.40377      6.88006        -0.001075     -0.000579     -0.001202
      1.42462     -4.96384      9.80155        -0.001944     -0.000273     -0.000300
      1.88722     -1.21512      7.46208        -0.000707      0.000097      0.001034
      1.80098     -0.40304      4.86484         0.001841     -0.000778      0.000412
     -2.12442      1.10338     12.19175         0.000025      0.000414     -0.000249
      2.03835     -1.32734     12.14711        -0.000476     -0.000556     -0.000819
     -1.80147      5.86873      7.25328        -0.001462     -0.000951      0.000317
      3.35066      1.15161      3.34758        -0.000523     -0.000564     -0.001738
      3.64976      0.88957      6.63400        -0.000503     -0.000302      0.001335
      4.47440      3.40439      6.93898        -0.000720     -0.000304      0.000336
     -4.66448     -1.82370      8.16483        -0.001408     -0.000084      0.000021
     -1.92989     -0.22773      8.19219        -0.001171     -0.000056      0.000111
     -1.91454     -0.27622     11.34495        -0.000904      0.000019      0.000299
     -0.71373      5.03892      6.39044        -0.001863      0.000199     -0.000501
     -0.60519      1.92953      6.48629        -0.002030     -0.000091     -0.000458
     -0.56720      1.96595      3.31498        -0.001549     -0.000309      0.000587
      0.67689     -1.93091      8.20239        -0.002396     -0.000185     -0.000287
      0.70927     -1.92685     11.41165        -0.002099     -0.000579      0.000319
      0.81822     -5.01051      8.30233        -0.001509     -0.000037     -0.001280
      2.01832      0.22849      3.39273        -0.000588     -0.001098      0.000152
      4.87491      1.87673      6.46760        -0.001399     -0.000327      0.000055
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90499987 eV

  ML energy  without entropy=     -320.90499987  ML energy(sigma->0) =     -320.90499987

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.89958461 E(eV): -.32090500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2163  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35203   -14.12326   -14.00346     0.72834    -0.51328    -0.83637
  in kB     -28.57961   -28.12405   -27.88549     1.45037    -1.02211    -1.66548
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.124     -27.885       1.450      -1.022      -1.665
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07405      0.22640      6.51502        -0.000673     -0.000486      0.000923
      0.87459     -3.88299      4.83096         0.008948      0.001372     -0.001306
      2.06360     -3.17972      4.90772         0.009002      0.000708      0.003072
      1.83745     -2.02708      4.88531         0.001920      0.000204      0.000282
     -1.31142      3.44449      8.90538         0.003176      0.000113      0.001459
      2.55595     -3.42183      5.86261         0.001200      0.000480      0.001383
     -1.12746      5.14724      4.83017        -0.001496      0.000343     -0.000170
     -4.24548     -3.35759      7.82048        -0.000221     -0.000135      0.000845
     -3.40275     -0.83853      7.89727        -0.000841      0.000194      0.000533
     -1.79345      0.17755      9.77787         0.000824     -0.000794      0.000099
     -1.80464      1.37981      2.45813        -0.000019      0.000071     -0.000991
     -1.78773      1.15013      7.33268        -0.000736      0.000492      0.000839
     -0.93183      1.82185      4.89408        -0.002422     -0.000406     -0.000001
     -0.77591      3.50671      6.93813         0.000217      0.000035     -0.000575
     -0.79230     -1.31445      7.79120        -0.000946      0.000102     -0.001170
     -0.57745     -1.02794     11.87216        -0.001092     -0.000558      0.001095
     -0.13643     -4.40742      4.71266         0.011038      0.004384     -0.005519
      0.64125     -3.50175      7.71186        -0.000628      0.000043     -0.000446
      0.78855      5.61446      6.63725        -0.001438      0.001155     -0.000207
      0.76050      1.12806      2.92241        -0.000822     -0.000645      0.001649
      0.86486     -1.82239      9.80902        -0.002685     -0.000351      0.000036
      0.84375      1.40374      6.88001        -0.001066     -0.000569     -0.001198
      1.42453     -4.96385      9.80154        -0.001932     -0.000271     -0.000299
      1.88719     -1.21512      7.46213        -0.000700      0.000101      0.001031
      1.80106     -0.40308      4.86486         0.001834     -0.000771      0.000403
     -2.12442      1.10341     12.19174         0.000025      0.000407     -0.000249
      2.03832     -1.32737     12.14707        -0.000471     -0.000553     -0.000816
     -1.80154      5.86868      7.25329        -0.001452     -0.000946      0.000317
      3.35064      1.15159      3.34750        -0.000519     -0.000558     -0.001727
      3.64974      0.88955      6.63406        -0.000499     -0.000301      0.001327
      4.47437      3.40438      6.93899        -0.000711     -0.000304      0.000337
     -4.66452     -1.82370      8.16483        -0.001402     -0.000085      0.000022
     -1.92992     -0.22773      8.19219        -0.001161     -0.000062      0.000110
     -1.91456     -0.27622     11.34496        -0.000900      0.000010      0.000304
     -0.71378      5.03892      6.39043        -0.001853      0.000199     -0.000496
     -0.60524      1.92953      6.48628        -0.002024     -0.000092     -0.000455
     -0.56724      1.96595      3.31500        -0.001544     -0.000310      0.000587
      0.67683     -1.93091      8.20238        -0.002383     -0.000184     -0.000286
      0.70921     -1.92686     11.41166        -0.002085     -0.000579      0.000318
      0.81818     -5.01052      8.30230        -0.001495     -0.000037     -0.001275
      2.01830      0.22846      3.39273        -0.000583     -0.001090      0.000161
      4.87488      1.87672      6.46760        -0.001385     -0.000327      0.000053
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90502714 eV

  ML energy  without entropy=     -320.90502714  ML energy(sigma->0) =     -320.90502714

      MLFF:  cpu time      0.0102: real time      0.0173
     LOOP+:  cpu time      0.0102: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.90113006 E(eV): -.32090503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2164  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35205   -14.12303   -14.00417     0.72847    -0.51288    -0.83653
  in kB     -28.57965   -28.12359   -27.88691     1.45063    -1.02131    -1.66581
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.124     -27.887       1.451      -1.021      -1.666
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07403      0.22638      6.51505        -0.000668     -0.000479      0.000920
      0.87515     -3.88291      4.83089         0.008890      0.001372     -0.001303
      2.06416     -3.17968      4.90791         0.008943      0.000709      0.003051
      1.83792     -2.02704      4.88538         0.001909      0.000204      0.000280
     -1.31064      3.44451      8.90573         0.003157      0.000113      0.001451
      2.55626     -3.42172      5.86296         0.001190      0.000479      0.001375
     -1.12753      5.14725      4.83016        -0.001485      0.000350     -0.000170
     -4.24549     -3.35759      7.82052        -0.000222     -0.000134      0.000847
     -3.40279     -0.83852      7.89730        -0.000835      0.000189      0.000525
     -1.79341      0.17752      9.77788         0.000817     -0.000797      0.000099
     -1.80464      1.37982      2.45808        -0.000017      0.000067     -0.000990
     -1.78776      1.15015      7.33272        -0.000728      0.000489      0.000838
     -0.93194      1.82183      4.89408        -0.002414     -0.000411     -0.000001
     -0.77590      3.50672      6.93811         0.000208      0.000035     -0.000577
     -0.79234     -1.31445      7.79115        -0.000937      0.000099     -0.001164
     -0.57750     -1.02796     11.87221        -0.001086     -0.000557      0.001090
     -0.13592     -4.40723      4.71241         0.010963      0.004372     -0.005496
      0.64121     -3.50175      7.71184        -0.000618      0.000042     -0.000446
      0.78848      5.61451      6.63724        -0.001428      0.001145     -0.000201
      0.76046      1.12803      2.92249        -0.000816     -0.000638      0.001642
      0.86474     -1.82240      9.80902        -0.002671     -0.000352      0.000036
      0.84370      1.40371      6.87996        -0.001058     -0.000560     -0.001194
      1.42444     -4.96386      9.80152        -0.001920     -0.000269     -0.000297
      1.88716     -1.21512      7.46217        -0.000693      0.000106      0.001028
      1.80114     -0.40311      4.86488         0.001828     -0.000764      0.000396
     -2.12442      1.10343     12.19173         0.000025      0.000400     -0.000249
      2.03830     -1.32739     12.14704        -0.000466     -0.000549     -0.000811
     -1.80160      5.86864      7.25330        -0.001442     -0.000941      0.000317
      3.35061      1.15156      3.34742        -0.000514     -0.000551     -0.001717
      3.64971      0.88954      6.63412        -0.000495     -0.000300      0.001319
      4.47433      3.40436      6.93900        -0.000702     -0.000304      0.000338
     -4.66455     -1.82371      8.16483        -0.001396     -0.000086      0.000024
     -1.92996     -0.22773      8.19219        -0.001151     -0.000068      0.000109
     -1.91459     -0.27621     11.34497        -0.000896      0.000002      0.000308
     -0.71383      5.03893      6.39042        -0.001844      0.000199     -0.000491
     -0.60529      1.92953      6.48627        -0.002019     -0.000092     -0.000453
     -0.56728      1.96594      3.31501        -0.001538     -0.000312      0.000587
      0.67677     -1.93092      8.20238        -0.002369     -0.000183     -0.000285
      0.70916     -1.92688     11.41167        -0.002070     -0.000579      0.000316
      0.81814     -5.01052      8.30227        -0.001483     -0.000037     -0.001270
      2.01829      0.22843      3.39273        -0.000578     -0.001083      0.000169
      4.87484      1.87671      6.46760        -0.001372     -0.000327      0.000051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90505425 eV

  ML energy  without entropy=     -320.90505425  ML energy(sigma->0) =     -320.90505425

      MLFF:  cpu time      0.0113: real time      0.0124
     LOOP+:  cpu time      0.0113: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.90267523 E(eV): -.32090505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2165  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35206   -14.12280   -14.00489     0.72861    -0.51247    -0.83670
  in kB     -28.57967   -28.12313   -27.88834     1.45090    -1.02050    -1.66614
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.123     -27.888       1.451      -1.021      -1.666
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07401      0.22637      6.51507        -0.000663     -0.000473      0.000918
      0.87571     -3.88284      4.83081         0.008832      0.001371     -0.001301
      2.06472     -3.17964      4.90811         0.008884      0.000709      0.003031
      1.83840     -2.02699      4.88545         0.001897      0.000204      0.000278
     -1.30985      3.44454      8.90609         0.003137      0.000112      0.001443
      2.55657     -3.42160      5.86330         0.001180      0.000477      0.001366
     -1.12760      5.14727      4.83015        -0.001474      0.000357     -0.000170
     -4.24550     -3.35760      7.82055        -0.000224     -0.000133      0.000848
     -3.40283     -0.83851      7.89733        -0.000829      0.000184      0.000517
     -1.79337      0.17749      9.77788         0.000811     -0.000799      0.000099
     -1.80464      1.37982      2.45804        -0.000014      0.000063     -0.000989
     -1.78780      1.15018      7.33275        -0.000720      0.000485      0.000836
     -0.93204      1.82182      4.89408        -0.002406     -0.000415      0.000000
     -0.77588      3.50672      6.93809         0.000200      0.000034     -0.000579
     -0.79239     -1.31444      7.79110        -0.000929      0.000096     -0.001158
     -0.57755     -1.02799     11.87226        -0.001079     -0.000557      0.001086
     -0.13540     -4.40703      4.71216         0.010888      0.004361     -0.005474
      0.64118     -3.50174      7.71182        -0.000608      0.000042     -0.000445
      0.78841      5.61457      6.63722        -0.001418      0.001134     -0.000195
      0.76042      1.12800      2.92256        -0.000811     -0.000632      0.001634
      0.86462     -1.82242      9.80903        -0.002657     -0.000353      0.000037
      0.84365      1.40368      6.87990        -0.001049     -0.000550     -0.001190
      1.42435     -4.96388      9.80151        -0.001908     -0.000267     -0.000296
      1.88712     -1.21512      7.46222        -0.000686      0.000111      0.001024
      1.80123     -0.40315      4.86490         0.001821     -0.000757      0.000391
     -2.12442      1.10345     12.19171         0.000025      0.000394     -0.000249
      2.03828     -1.32742     12.14700        -0.000462     -0.000545     -0.000807
     -1.80167      5.86859      7.25331        -0.001432     -0.000936      0.000317
      3.35059      1.15153      3.34734        -0.000509     -0.000545     -0.001706
      3.64969      0.88952      6.63418        -0.000491     -0.000298      0.001311
      4.47429      3.40435      6.93902        -0.000694     -0.000304      0.000339
     -4.66459     -1.82371      8.16483        -0.001389     -0.000085      0.000025
     -1.92999     -0.22773      8.19220        -0.001141     -0.000074      0.000107
     -1.91461     -0.27621     11.34498        -0.000892     -0.000005      0.000311
     -0.71388      5.03893      6.39040        -0.001835      0.000199     -0.000486
     -0.60534      1.92952      6.48626        -0.002013     -0.000092     -0.000450
     -0.56732      1.96593      3.31503        -0.001532     -0.000314      0.000588
      0.67670     -1.93092      8.20237        -0.002354     -0.000183     -0.000283
      0.70910     -1.92689     11.41167        -0.002056     -0.000579      0.000314
      0.81810     -5.01052      8.30224        -0.001470     -0.000037     -0.001265
      2.01827      0.22840      3.39274        -0.000573     -0.001074      0.000175
      4.87480      1.87670      6.46760        -0.001359     -0.000327      0.000049
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90508118 eV

  ML energy  without entropy=     -320.90508118  ML energy(sigma->0) =     -320.90508118

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.90422012 E(eV): -.32090508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2166  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35207   -14.12256   -14.00560     0.72874    -0.51207    -0.83686
  in kB     -28.57969   -28.12267   -27.88976     1.45116    -1.01970    -1.66647
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.123     -27.890       1.451      -1.020      -1.666
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07399      0.22635      6.51510        -0.000657     -0.000467      0.000915
      0.87626     -3.88276      4.83073         0.008772      0.001370     -0.001298
      2.06528     -3.17960      4.90830         0.008825      0.000709      0.003011
      1.83887     -2.02694      4.88553         0.001885      0.000204      0.000276
     -1.30906      3.44457      8.90645         0.003118      0.000112      0.001435
      2.55687     -3.42149      5.86364         0.001171      0.000475      0.001358
     -1.12767      5.14728      4.83014        -0.001463      0.000365     -0.000169
     -4.24551     -3.35760      7.82059        -0.000225     -0.000132      0.000848
     -3.40287     -0.83850      7.89735        -0.000824      0.000179      0.000508
     -1.79333      0.17746      9.77789         0.000804     -0.000802      0.000100
     -1.80465      1.37983      2.45800        -0.000011      0.000059     -0.000987
     -1.78784      1.15020      7.33279        -0.000713      0.000480      0.000835
     -0.93215      1.82180      4.89408        -0.002397     -0.000419      0.000001
     -0.77587      3.50672      6.93806         0.000192      0.000033     -0.000581
     -0.79243     -1.31443      7.79104        -0.000922      0.000095     -0.001152
     -0.57761     -1.02801     11.87231        -0.001072     -0.000556      0.001081
     -0.13488     -4.40684      4.71191         0.010814      0.004350     -0.005451
      0.64115     -3.50174      7.71181        -0.000599      0.000042     -0.000445
      0.78835      5.61463      6.63721        -0.001409      0.001124     -0.000189
      0.76038      1.12797      2.92263        -0.000805     -0.000625      0.001627
      0.86450     -1.82243      9.80903        -0.002643     -0.000354      0.000037
      0.84360      1.40365      6.87985        -0.001041     -0.000541     -0.001186
      1.42426     -4.96389      9.80150        -0.001895     -0.000265     -0.000294
      1.88709     -1.21512      7.46226        -0.000679      0.000116      0.001021
      1.80131     -0.40319      4.86491         0.001815     -0.000751      0.000389
     -2.12442      1.10347     12.19170         0.000025      0.000387     -0.000249
      2.03825     -1.32744     12.14696        -0.000457     -0.000541     -0.000804
     -1.80174      5.86855      7.25333        -0.001422     -0.000931      0.000317
      3.35056      1.15150      3.34726        -0.000504     -0.000539     -0.001695
      3.64966      0.88951      6.63425        -0.000487     -0.000297      0.001302
      4.47426      3.40434      6.93903        -0.000685     -0.000304      0.000340
     -4.66463     -1.82371      8.16483        -0.001381     -0.000084      0.000027
     -1.93002     -0.22773      8.19220        -0.001131     -0.000080      0.000105
     -1.91464     -0.27621     11.34498        -0.000888     -0.000013      0.000314
     -0.71393      5.03893      6.39039        -0.001826      0.000199     -0.000481
     -0.60539      1.92952      6.48625        -0.002006     -0.000092     -0.000447
     -0.56736      1.96593      3.31504        -0.001526     -0.000317      0.000588
      0.67664     -1.93093      8.20236        -0.002337     -0.000183     -0.000280
      0.70905     -1.92691     11.41168        -0.002041     -0.000579      0.000311
      0.81806     -5.01052      8.30220        -0.001458     -0.000036     -0.001260
      2.01825      0.22837      3.39274        -0.000568     -0.001064      0.000179
      4.87476      1.87670      6.46761        -0.001347     -0.000327      0.000046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90510795 eV

  ML energy  without entropy=     -320.90510795  ML energy(sigma->0) =     -320.90510795

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.90576474 E(eV): -.32090511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2167  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35208   -14.12233   -14.00632     0.72888    -0.51167    -0.83703
  in kB     -28.57971   -28.12220   -27.89118     1.45143    -1.01891    -1.66679
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.122     -27.891       1.451      -1.019      -1.667
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07397      0.22634      6.51512        -0.000652     -0.000460      0.000913
      0.87682     -3.88268      4.83066         0.008712      0.001369     -0.001296
      2.06584     -3.17956      4.90849         0.008766      0.000708      0.002991
      1.83935     -2.02690      4.88560         0.001873      0.000204      0.000273
     -1.30828      3.44459      8.90681         0.003098      0.000112      0.001427
      2.55717     -3.42137      5.86398         0.001161      0.000474      0.001349
     -1.12774      5.14729      4.83013        -0.001453      0.000372     -0.000168
     -4.24552     -3.35761      7.82062        -0.000227     -0.000132      0.000849
     -3.40291     -0.83849      7.89738        -0.000818      0.000174      0.000500
     -1.79329      0.17743      9.77789         0.000797     -0.000804      0.000101
     -1.80465      1.37984      2.45795        -0.000008      0.000054     -0.000985
     -1.78787      1.15022      7.33283        -0.000706      0.000475      0.000835
     -0.93226      1.82179      4.89408        -0.002389     -0.000423      0.000001
     -0.77586      3.50672      6.93804         0.000184      0.000032     -0.000583
     -0.79248     -1.31443      7.79099        -0.000916      0.000093     -0.001147
     -0.57766     -1.02804     11.87236        -0.001065     -0.000556      0.001077
     -0.13437     -4.40664      4.71166         0.010740      0.004339     -0.005428
      0.64112     -3.50174      7.71179        -0.000589      0.000042     -0.000444
      0.78828      5.61468      6.63720        -0.001399      0.001113     -0.000183
      0.76034      1.12794      2.92271        -0.000799     -0.000619      0.001619
      0.86437     -1.82245      9.80903        -0.002629     -0.000355      0.000036
      0.84355      1.40362      6.87980        -0.001033     -0.000532     -0.001182
      1.42417     -4.96390      9.80148        -0.001882     -0.000263     -0.000293
      1.88706     -1.21511      7.46231        -0.000674      0.000121      0.001017
      1.80140     -0.40322      4.86493         0.001808     -0.000745      0.000389
     -2.12442      1.10349     12.19169         0.000025      0.000381     -0.000249
      2.03823     -1.32747     12.14693        -0.000454     -0.000537     -0.000800
     -1.80181      5.86850      7.25334        -0.001413     -0.000925      0.000317
      3.35054      1.15148      3.34718        -0.000500     -0.000533     -0.001685
      3.64964      0.88950      6.63431        -0.000483     -0.000295      0.001294
      4.47422      3.40432      6.93905        -0.000676     -0.000304      0.000341
     -4.66466     -1.82371      8.16483        -0.001373     -0.000082      0.000028
     -1.93005     -0.22773      8.19220        -0.001122     -0.000086      0.000104
     -1.91466     -0.27620     11.34499        -0.000883     -0.000020      0.000315
     -0.71397      5.03894      6.39038        -0.001817      0.000199     -0.000475
     -0.60545      1.92952      6.48623        -0.001998     -0.000091     -0.000445
     -0.56740      1.96592      3.31505        -0.001520     -0.000319      0.000588
      0.67658     -1.93093      8.20235        -0.002319     -0.000184     -0.000277
      0.70899     -1.92692     11.41169        -0.002026     -0.000579      0.000308
      0.81802     -5.01052      8.30217        -0.001445     -0.000035     -0.001255
      2.01824      0.22834      3.39274        -0.000563     -0.001054      0.000180
      4.87472      1.87669      6.46761        -0.001335     -0.000327      0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90513454 eV

  ML energy  without entropy=     -320.90513454  ML energy(sigma->0) =     -320.90513454

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.90730907 E(eV): -.32090513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2168  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35209   -14.12210   -14.00703     0.72901    -0.51127    -0.83719
  in kB     -28.57972   -28.12174   -27.89259     1.45170    -1.01811    -1.66712
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.122     -27.893       1.452      -1.018      -1.667
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07395      0.22632      6.51515        -0.000647     -0.000454      0.000910
      0.87737     -3.88260      4.83058         0.008653      0.001368     -0.001293
      2.06640     -3.17952      4.90868         0.008708      0.000707      0.002971
      1.83982     -2.02685      4.88567         0.001862      0.000204      0.000271
     -1.30749      3.44462      8.90716         0.003079      0.000112      0.001419
      2.55748     -3.42125      5.86432         0.001151      0.000472      0.001341
     -1.12781      5.14730      4.83013        -0.001442      0.000378     -0.000166
     -4.24552     -3.35761      7.82066        -0.000228     -0.000132      0.000849
     -3.40295     -0.83848      7.89741        -0.000812      0.000169      0.000492
     -1.79326      0.17739      9.77789         0.000790     -0.000807      0.000103
     -1.80465      1.37984      2.45791        -0.000005      0.000050     -0.000983
     -1.78791      1.15025      7.33286        -0.000700      0.000470      0.000834
     -0.93237      1.82177      4.89408        -0.002380     -0.000427      0.000002
     -0.77584      3.50672      6.93802         0.000175      0.000031     -0.000585
     -0.79252     -1.31442      7.79094        -0.000910      0.000092     -0.001142
     -0.57771     -1.02806     11.87241        -0.001058     -0.000556      0.001072
     -0.13385     -4.40645      4.71141         0.010667      0.004327     -0.005405
      0.64108     -3.50174      7.71177        -0.000579      0.000043     -0.000444
      0.78821      5.61474      6.63719        -0.001391      0.001102     -0.000177
      0.76030      1.12791      2.92278        -0.000793     -0.000613      0.001612
      0.86425     -1.82246      9.80903        -0.002615     -0.000356      0.000035
      0.84350      1.40359      6.87974        -0.001025     -0.000523     -0.001178
      1.42408     -4.96392      9.80147        -0.001870     -0.000261     -0.000292
      1.88702     -1.21511      7.46236        -0.000669      0.000125      0.001014
      1.80148     -0.40326      4.86495         0.001801     -0.000740      0.000391
     -2.12442      1.10351     12.19168         0.000025      0.000376     -0.000248
      2.03821     -1.32749     12.14689        -0.000451     -0.000533     -0.000796
     -1.80188      5.86846      7.25335        -0.001404     -0.000919      0.000317
      3.35052      1.15145      3.34710        -0.000496     -0.000527     -0.001674
      3.64962      0.88948      6.63437        -0.000478     -0.000293      0.001286
      4.47419      3.40431      6.93906        -0.000667     -0.000304      0.000342
     -4.66470     -1.82372      8.16483        -0.001364     -0.000080      0.000029
     -1.93008     -0.22773      8.19220        -0.001113     -0.000092      0.000103
     -1.91468     -0.27620     11.34500        -0.000878     -0.000027      0.000315
     -0.71402      5.03894      6.39036        -0.001808      0.000199     -0.000471
     -0.60550      1.92952      6.48622        -0.001989     -0.000090     -0.000442
     -0.56744      1.96591      3.31507        -0.001514     -0.000322      0.000588
      0.67651     -1.93094      8.20235        -0.002300     -0.000185     -0.000274
      0.70894     -1.92693     11.41170        -0.002011     -0.000580      0.000306
      0.81798     -5.01052      8.30214        -0.001433     -0.000034     -0.001249
      2.01822      0.22831      3.39274        -0.000557     -0.001043      0.000179
      4.87469      1.87668      6.46761        -0.001324     -0.000328      0.000041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90516097 eV

  ML energy  without entropy=     -320.90516097  ML energy(sigma->0) =     -320.90516097

      MLFF:  cpu time      0.0100: real time      0.0149
     LOOP+:  cpu time      0.0100: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.90885313 E(eV): -.32090516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2169  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35209   -14.12187   -14.00773     0.72915    -0.51088    -0.83735
  in kB     -28.57973   -28.12127   -27.89400     1.45197    -1.01733    -1.66745
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.121     -27.894       1.452      -1.017      -1.667
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07393      0.22631      6.51517        -0.000642     -0.000448      0.000907
      0.87793     -3.88252      4.83050         0.008594      0.001368     -0.001290
      2.06695     -3.17948      4.90887         0.008650      0.000706      0.002951
      1.84030     -2.02680      4.88574         0.001850      0.000205      0.000268
     -1.30671      3.44465      8.90752         0.003060      0.000111      0.001412
      2.55778     -3.42114      5.86467         0.001142      0.000470      0.001332
     -1.12788      5.14731      4.83012        -0.001432      0.000385     -0.000163
     -4.24553     -3.35762      7.82069        -0.000230     -0.000133      0.000850
     -3.40299     -0.83847      7.89743        -0.000806      0.000164      0.000484
     -1.79322      0.17736      9.77790         0.000783     -0.000810      0.000104
     -1.80465      1.37985      2.45786        -0.000002      0.000046     -0.000981
     -1.78794      1.15027      7.33290        -0.000694      0.000464      0.000834
     -0.93248      1.82176      4.89408        -0.002372     -0.000430      0.000002
     -0.77583      3.50672      6.93799         0.000167      0.000030     -0.000587
     -0.79257     -1.31441      7.79089        -0.000905      0.000091     -0.001137
     -0.57776     -1.02808     11.87246        -0.001050     -0.000556      0.001068
     -0.13334     -4.40625      4.71116         0.010593      0.004316     -0.005382
      0.64105     -3.50174      7.71175        -0.000570      0.000043     -0.000443
      0.78815      5.61479      6.63717        -0.001382      0.001091     -0.000171
      0.76026      1.12788      2.92285        -0.000787     -0.000608      0.001605
      0.86413     -1.82247      9.80903        -0.002601     -0.000357      0.000034
      0.84345      1.40356      6.87969        -0.001018     -0.000514     -0.001175
      1.42399     -4.96393      9.80146        -0.001857     -0.000259     -0.000292
      1.88699     -1.21511      7.46240        -0.000665      0.000129      0.001011
      1.80156     -0.40329      4.86497         0.001793     -0.000735      0.000395
     -2.12442      1.10353     12.19167         0.000025      0.000371     -0.000247
      2.03819     -1.32752     12.14685        -0.000448     -0.000529     -0.000793
     -1.80194      5.86841      7.25337        -0.001395     -0.000913      0.000318
      3.35049      1.15142      3.34702        -0.000492     -0.000522     -0.001664
      3.64959      0.88947      6.63443        -0.000474     -0.000291      0.001277
      4.47415      3.40430      6.93907        -0.000658     -0.000304      0.000342
     -4.66474     -1.82372      8.16483        -0.001355     -0.000076      0.000030
     -1.93011     -0.22773      8.19221        -0.001105     -0.000098      0.000102
     -1.91471     -0.27620     11.34500        -0.000873     -0.000034      0.000314
     -0.71407      5.03895      6.39035        -0.001799      0.000199     -0.000466
     -0.60555      1.92952      6.48621        -0.001979     -0.000089     -0.000440
     -0.56748      1.96591      3.31508        -0.001507     -0.000325      0.000588
      0.67645     -1.93094      8.20234        -0.002279     -0.000186     -0.000271
      0.70888     -1.92695     11.41170        -0.001997     -0.000580      0.000303
      0.81794     -5.01052      8.30211        -0.001420     -0.000032     -0.001244
      2.01821      0.22828      3.39275        -0.000551     -0.001031      0.000176
      4.87465      1.87667      6.46761        -0.001314     -0.000328      0.000039
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90518723 eV

  ML energy  without entropy=     -320.90518723  ML energy(sigma->0) =     -320.90518723

      MLFF:  cpu time      0.0103: real time      0.0145
     LOOP+:  cpu time      0.0103: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.91039692 E(eV): -.32090519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2170  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35209   -14.12163   -14.00844     0.72929    -0.51048    -0.83752
  in kB     -28.57973   -28.12081   -27.89541     1.45225    -1.01654    -1.66777
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.121     -27.895       1.452      -1.017      -1.668
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07392      0.22629      6.51520        -0.000637     -0.000441      0.000904
      0.87849     -3.88244      4.83043         0.008536      0.001368     -0.001287
      2.06751     -3.17943      4.90906         0.008592      0.000705      0.002931
      1.84077     -2.02676      4.88581         0.001838      0.000205      0.000265
     -1.30592      3.44467      8.90788         0.003041      0.000111      0.001404
      2.55808     -3.42102      5.86501         0.001132      0.000468      0.001324
     -1.12795      5.14732      4.83011        -0.001421      0.000392     -0.000160
     -4.24554     -3.35763      7.82073        -0.000231     -0.000134      0.000850
     -3.40303     -0.83846      7.89746        -0.000799      0.000159      0.000476
     -1.79318      0.17733      9.77790         0.000776     -0.000812      0.000105
     -1.80466      1.37985      2.45782         0.000002      0.000042     -0.000978
     -1.78798      1.15029      7.33294        -0.000689      0.000458      0.000834
     -0.93259      1.82174      4.89408        -0.002363     -0.000434      0.000003
     -0.77582      3.50673      6.93797         0.000159      0.000029     -0.000588
     -0.79261     -1.31441      7.79083        -0.000899      0.000089     -0.001132
     -0.57781     -1.02811     11.87251        -0.001042     -0.000556      0.001064
     -0.13282     -4.40606      4.71091         0.010519      0.004303     -0.005359
      0.64102     -3.50173      7.71173        -0.000560      0.000044     -0.000442
      0.78808      5.61485      6.63716        -0.001375      0.001079     -0.000165
      0.76023      1.12785      2.92293        -0.000780     -0.000602      0.001598
      0.86401     -1.82249      9.80903        -0.002587     -0.000358      0.000033
      0.84340      1.40353      6.87964        -0.001010     -0.000506     -0.001172
      1.42390     -4.96394      9.80144        -0.001844     -0.000258     -0.000292
      1.88696     -1.21511      7.46245        -0.000662      0.000132      0.001008
      1.80165     -0.40333      4.86499         0.001786     -0.000731      0.000400
     -2.12442      1.10355     12.19166         0.000024      0.000366     -0.000245
      2.03816     -1.32755     12.14682        -0.000446     -0.000525     -0.000790
     -1.80201      5.86837      7.25338        -0.001386     -0.000906      0.000319
      3.35047      1.15139      3.34694        -0.000489     -0.000517     -0.001654
      3.64957      0.88945      6.63449        -0.000469     -0.000288      0.001269
      4.47412      3.40428      6.93909        -0.000649     -0.000303      0.000343
     -4.66477     -1.82372      8.16483        -0.001346     -0.000073      0.000030
     -1.93014     -0.22773      8.19221        -0.001098     -0.000104      0.000101
     -1.91473     -0.27620     11.34501        -0.000867     -0.000041      0.000313
     -0.71412      5.03895      6.39034        -0.001789      0.000198     -0.000462
     -0.60560      1.92951      6.48620        -0.001968     -0.000089     -0.000438
     -0.56752      1.96590      3.31510        -0.001501     -0.000327      0.000588
      0.67639     -1.93095      8.20233        -0.002258     -0.000186     -0.000269
      0.70883     -1.92696     11.41171        -0.001982     -0.000580      0.000301
      0.81790     -5.01052      8.30207        -0.001407     -0.000031     -0.001238
      2.01819      0.22825      3.39275        -0.000545     -0.001020      0.000172
      4.87461      1.87666      6.46761        -0.001304     -0.000328      0.000037
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90521332 eV

  ML energy  without entropy=     -320.90521332  ML energy(sigma->0) =     -320.90521332

      MLFF:  cpu time      0.0113: real time      0.0121
     LOOP+:  cpu time      0.0113: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.91194043 E(eV): -.32090521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2171  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35209   -14.12139   -14.00915     0.72943    -0.51009    -0.83768
  in kB     -28.57973   -28.12033   -27.89682     1.45253    -1.01576    -1.66810
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.120     -27.897       1.453      -1.016      -1.668
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07390      0.22628      6.51522        -0.000632     -0.000434      0.000901
      0.87904     -3.88236      4.83035         0.008477      0.001368     -0.001284
      2.06807     -3.17939      4.90925         0.008534      0.000703      0.002911
      1.84125     -2.02671      4.88588         0.001826      0.000205      0.000263
     -1.30514      3.44470      8.90824         0.003021      0.000111      0.001396
      2.55838     -3.42091      5.86535         0.001123      0.000466      0.001316
     -1.12802      5.14734      4.83010        -0.001411      0.000399     -0.000157
     -4.24555     -3.35763      7.82077        -0.000233     -0.000136      0.000850
     -3.40307     -0.83845      7.89749        -0.000791      0.000155      0.000468
     -1.79314      0.17729      9.77791         0.000769     -0.000815      0.000106
     -1.80466      1.37986      2.45778         0.000005      0.000038     -0.000975
     -1.78801      1.15032      7.33297        -0.000683      0.000453      0.000833
     -0.93269      1.82173      4.89408        -0.002354     -0.000438      0.000003
     -0.77580      3.50673      6.93794         0.000151      0.000028     -0.000590
     -0.79266     -1.31440      7.79078        -0.000892      0.000087     -0.001127
     -0.57786     -1.02813     11.87256        -0.001034     -0.000556      0.001060
     -0.13231     -4.40586      4.71066         0.010445      0.004291     -0.005336
      0.64099     -3.50173      7.71171        -0.000551      0.000045     -0.000441
      0.78801      5.61490      6.63715        -0.001367      0.001068     -0.000159
      0.76019      1.12782      2.92300        -0.000773     -0.000597      0.001590
      0.86388     -1.82250      9.80903        -0.002573     -0.000359      0.000032
      0.84335      1.40351      6.87958        -0.001004     -0.000497     -0.001169
      1.42381     -4.96395      9.80143        -0.001831     -0.000256     -0.000291
      1.88693     -1.21510      7.46249        -0.000659      0.000134      0.001005
      1.80173     -0.40337      4.86500         0.001778     -0.000726      0.000405
     -2.12441      1.10357     12.19165         0.000024      0.000362     -0.000243
      2.03814     -1.32757     12.14678        -0.000443     -0.000521     -0.000786
     -1.80208      5.86833      7.25340        -0.001378     -0.000898      0.000320
      3.35044      1.15137      3.34686        -0.000486     -0.000511     -0.001644
      3.64954      0.88944      6.63455        -0.000464     -0.000286      0.001260
      4.47408      3.40427      6.93910        -0.000640     -0.000303      0.000344
     -4.66481     -1.82372      8.16483        -0.001337     -0.000069      0.000031
     -1.93017     -0.22773      8.19221        -0.001092     -0.000110      0.000101
     -1.91475     -0.27619     11.34502        -0.000861     -0.000048      0.000311
     -0.71417      5.03896      6.39032        -0.001780      0.000198     -0.000458
     -0.60566      1.92951      6.48619        -0.001957     -0.000088     -0.000436
     -0.56756      1.96589      3.31511        -0.001495     -0.000330      0.000587
      0.67632     -1.93095      8.20232        -0.002237     -0.000187     -0.000267
      0.70877     -1.92698     11.41172        -0.001968     -0.000580      0.000299
      0.81786     -5.01052      8.30204        -0.001395     -0.000029     -0.001232
      2.01817      0.22822      3.39275        -0.000539     -0.001008      0.000168
      4.87457      1.87666      6.46761        -0.001294     -0.000328      0.000034
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90523925 eV

  ML energy  without entropy=     -320.90523925  ML energy(sigma->0) =     -320.90523925

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.91348366 E(eV): -.32090524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2172  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35209   -14.12116   -14.00985     0.72957    -0.50970    -0.83785
  in kB     -28.57973   -28.11986   -27.89822     1.45281    -1.01497    -1.66843
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.120     -27.898       1.453      -1.015      -1.668
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07388      0.22626      6.51525        -0.000627     -0.000427      0.000898
      0.87959     -3.88228      4.83027         0.008419      0.001368     -0.001282
      2.06863     -3.17935      4.90944         0.008476      0.000702      0.002892
      1.84172     -2.02666      4.88595         0.001814      0.000205      0.000260
     -1.30435      3.44473      8.90860         0.003002      0.000111      0.001388
      2.55869     -3.42079      5.86569         0.001114      0.000465      0.001308
     -1.12808      5.14735      4.83009        -0.001401      0.000405     -0.000154
     -4.24556     -3.35764      7.82080        -0.000234     -0.000137      0.000851
     -3.40311     -0.83844      7.89751        -0.000784      0.000151      0.000460
     -1.79310      0.17726      9.77791         0.000762     -0.000818      0.000107
     -1.80466      1.37986      2.45773         0.000008      0.000034     -0.000972
     -1.78805      1.15034      7.33301        -0.000678      0.000448      0.000833
     -0.93280      1.82171      4.89408        -0.002345     -0.000442      0.000004
     -0.77579      3.50673      6.93792         0.000142      0.000028     -0.000591
     -0.79270     -1.31440      7.79073        -0.000885      0.000085     -0.001122
     -0.57791     -1.02816     11.87261        -0.001027     -0.000556      0.001056
     -0.13179     -4.40566      4.71041         0.010371      0.004278     -0.005313
      0.64096     -3.50173      7.71169        -0.000542      0.000046     -0.000440
      0.78795      5.61496      6.63714        -0.001359      0.001056     -0.000153
      0.76015      1.12779      2.92308        -0.000766     -0.000592      0.001583
      0.86376     -1.82252      9.80903        -0.002559     -0.000360      0.000032
      0.84330      1.40348      6.87953        -0.000997     -0.000489     -0.001166
      1.42372     -4.96397      9.80142        -0.001818     -0.000254     -0.000291
      1.88689     -1.21510      7.46254        -0.000656      0.000137      0.001003
      1.80182     -0.40340      4.86502         0.001770     -0.000722      0.000409
     -2.12441      1.10359     12.19164         0.000023      0.000358     -0.000241
      2.03812     -1.32760     12.14674        -0.000441     -0.000518     -0.000783
     -1.80215      5.86828      7.25341        -0.001370     -0.000891      0.000322
      3.35042      1.15134      3.34679        -0.000482     -0.000506     -0.001634
      3.64952      0.88943      6.63461        -0.000459     -0.000283      0.001252
      4.47405      3.40426      6.93912        -0.000631     -0.000303      0.000344
     -4.66485     -1.82373      8.16483        -0.001328     -0.000065      0.000031
     -1.93020     -0.22773      8.19222        -0.001086     -0.000115      0.000102
     -1.91478     -0.27619     11.34503        -0.000855     -0.000055      0.000310
     -0.71422      5.03896      6.39031        -0.001770      0.000198     -0.000454
     -0.60571      1.92951      6.48618        -0.001946     -0.000088     -0.000434
     -0.56760      1.96588      3.31513        -0.001488     -0.000332      0.000586
      0.67626     -1.93096      8.20232        -0.002216     -0.000187     -0.000265
      0.70872     -1.92699     11.41173        -0.001953     -0.000580      0.000297
      0.81782     -5.01052      8.30201        -0.001382     -0.000028     -0.001227
      2.01816      0.22819      3.39276        -0.000533     -0.000996      0.000164
      4.87453      1.87665      6.46762        -0.001284     -0.000329      0.000032
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90526500 eV

  ML energy  without entropy=     -320.90526500  ML energy(sigma->0) =     -320.90526500

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.91502662 E(eV): -.32090527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2173  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35209   -14.12092   -14.01056     0.72971    -0.50930    -0.83801
  in kB     -28.57972   -28.11939   -27.89963     1.45310    -1.01419    -1.66875
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.119     -27.900       1.453      -1.014      -1.669
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07386      0.22625      6.51527        -0.000622     -0.000419      0.000896
      0.88015     -3.88220      4.83019         0.008360      0.001367     -0.001279
      2.06918     -3.17931      4.90963         0.008418      0.000702      0.002872
      1.84220     -2.02661      4.88602         0.001802      0.000205      0.000257
     -1.30357      3.44476      8.90896         0.002983      0.000110      0.001380
      2.55899     -3.42067      5.86603         0.001104      0.000463      0.001299
     -1.12815      5.14736      4.83009        -0.001391      0.000412     -0.000151
     -4.24557     -3.35764      7.82084        -0.000236     -0.000139      0.000851
     -3.40315     -0.83843      7.89754        -0.000776      0.000147      0.000452
     -1.79306      0.17723      9.77792         0.000755     -0.000821      0.000107
     -1.80466      1.37986      2.45769         0.000012      0.000030     -0.000969
     -1.78808      1.15036      7.33305        -0.000673      0.000443      0.000832
     -0.93291      1.82169      4.89408        -0.002336     -0.000446      0.000004
     -0.77578      3.50673      6.93789         0.000134      0.000027     -0.000592
     -0.79275     -1.31439      7.79067        -0.000878      0.000082     -0.001116
     -0.57796     -1.02818     11.87266        -0.001019     -0.000556      0.001051
     -0.13128     -4.40546      4.71016         0.010298      0.004266     -0.005289
      0.64093     -3.50173      7.71167        -0.000533      0.000046     -0.000439
      0.78788      5.61501      6.63713        -0.001351      0.001044     -0.000146
      0.76011      1.12776      2.92315        -0.000760     -0.000586      0.001576
      0.86364     -1.82253      9.80904        -0.002545     -0.000361      0.000032
      0.84325      1.40345      6.87948        -0.000989     -0.000481     -0.001163
      1.42363     -4.96398      9.80140        -0.001805     -0.000252     -0.000291
      1.88686     -1.21510      7.46259        -0.000653      0.000139      0.001000
      1.80190     -0.40344      4.86504         0.001762     -0.000717      0.000411
     -2.12441      1.10361     12.19162         0.000023      0.000354     -0.000239
      2.03810     -1.32762     12.14670        -0.000438     -0.000514     -0.000779
     -1.80221      5.86824      7.25342        -0.001362     -0.000883      0.000323
      3.35039      1.15131      3.34671        -0.000479     -0.000501     -0.001624
      3.64950      0.88941      6.63468        -0.000455     -0.000281      0.001244
      4.47402      3.40424      6.93913        -0.000622     -0.000302      0.000345
     -4.66489     -1.82373      8.16483        -0.001319     -0.000062      0.000031
     -1.93023     -0.22773      8.19222        -0.001080     -0.000121      0.000102
     -1.91480     -0.27619     11.34503        -0.000848     -0.000063      0.000308
     -0.71426      5.03897      6.39030        -0.001761      0.000197     -0.000450
     -0.60576      1.92951      6.48616        -0.001935     -0.000088     -0.000432
     -0.56764      1.96588      3.31514        -0.001482     -0.000335      0.000586
      0.67620     -1.93096      8.20231        -0.002195     -0.000187     -0.000264
      0.70866     -1.92701     11.41173        -0.001939     -0.000580      0.000295
      0.81778     -5.01052      8.30197        -0.001370     -0.000026     -0.001221
      2.01814      0.22816      3.39276        -0.000526     -0.000986      0.000161
      4.87450      1.87664      6.46762        -0.001273     -0.000329      0.000030
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90529059 eV

  ML energy  without entropy=     -320.90529059  ML energy(sigma->0) =     -320.90529059

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.91656931 E(eV): -.32090529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2174  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35208   -14.12068   -14.01126     0.72986    -0.50891    -0.83817
  in kB     -28.57971   -28.11891   -27.90103     1.45340    -1.01341    -1.66907
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.119     -27.901       1.453      -1.013      -1.669
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07384      0.22623      6.51530        -0.000617     -0.000412      0.000893
      0.88070     -3.88211      4.83012         0.008301      0.001366     -0.001276
      2.06974     -3.17927      4.90982         0.008361      0.000702      0.002853
      1.84267     -2.02656      4.88609         0.001790      0.000205      0.000255
     -1.30278      3.44478      8.90932         0.002964      0.000110      0.001372
      2.55929     -3.42055      5.86637         0.001095      0.000461      0.001291
     -1.12822      5.14738      4.83008        -0.001381      0.000418     -0.000149
     -4.24558     -3.35765      7.82088        -0.000238     -0.000139      0.000851
     -3.40319     -0.83842      7.89757        -0.000769      0.000143      0.000445
     -1.79303      0.17719      9.77792         0.000748     -0.000823      0.000107
     -1.80467      1.37987      2.45764         0.000014      0.000027     -0.000967
     -1.78812      1.15039      7.33309        -0.000667      0.000440      0.000830
     -0.93302      1.82168      4.89408        -0.002327     -0.000450      0.000005
     -0.77577      3.50673      6.93787         0.000126      0.000027     -0.000593
     -0.79279     -1.31439      7.79062        -0.000870      0.000079     -0.001111
     -0.57801     -1.02821     11.87271        -0.001012     -0.000556      0.001046
     -0.13077     -4.40526      4.70990         0.010226      0.004253     -0.005266
      0.64090     -3.50173      7.71165        -0.000524      0.000046     -0.000439
      0.78781      5.61507      6.63712        -0.001343      0.001033     -0.000140
      0.76007      1.12773      2.92323        -0.000753     -0.000581      0.001569
      0.86351     -1.82255      9.80904        -0.002530     -0.000362      0.000032
      0.84320      1.40342      6.87942        -0.000982     -0.000473     -0.001160
      1.42354     -4.96399      9.80139        -0.001792     -0.000251     -0.000291
      1.88683     -1.21509      7.46263        -0.000650      0.000142      0.000997
      1.80198     -0.40347      4.86506         0.001754     -0.000712      0.000411
     -2.12441      1.10363     12.19161         0.000023      0.000350     -0.000237
      2.03807     -1.32765     12.14667        -0.000435     -0.000511     -0.000775
     -1.80228      5.86819      7.25344        -0.001354     -0.000876      0.000324
      3.35037      1.15129      3.34663        -0.000475     -0.000495     -0.001614
      3.64947      0.88940      6.63474        -0.000451     -0.000279      0.001236
      4.47398      3.40423      6.93915        -0.000613     -0.000302      0.000345
     -4.66492     -1.82373      8.16484        -0.001310     -0.000058      0.000031
     -1.93027     -0.22773      8.19222        -0.001074     -0.000126      0.000104
     -1.91482     -0.27619     11.34504        -0.000842     -0.000070      0.000307
     -0.71431      5.03897      6.39028        -0.001752      0.000197     -0.000446
     -0.60582      1.92950      6.48615        -0.001924     -0.000089     -0.000430
     -0.56768      1.96587      3.31516        -0.001475     -0.000337      0.000585
      0.67613     -1.93096      8.20230        -0.002176     -0.000186     -0.000263
      0.70861     -1.92702     11.41174        -0.001926     -0.000580      0.000293
      0.81774     -5.01053      8.30194        -0.001357     -0.000025     -0.001215
      2.01813      0.22813      3.39277        -0.000520     -0.000976      0.000161
      4.87446      1.87663      6.46762        -0.001263     -0.000329      0.000029
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90531602 eV

  ML energy  without entropy=     -320.90531602  ML energy(sigma->0) =     -320.90531602

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.91811172 E(eV): -.32090532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2175  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35207   -14.12044   -14.01197     0.73002    -0.50852    -0.83833
  in kB     -28.57969   -28.11844   -27.90244     1.45370    -1.01262    -1.66939
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.118     -27.902       1.454      -1.013      -1.669
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07382      0.22622      6.51532        -0.000613     -0.000404      0.000891
      0.88126     -3.88203      4.83004         0.008243      0.001365     -0.001273
      2.07030     -3.17922      4.91001         0.008304      0.000702      0.002833
      1.84315     -2.02651      4.88616         0.001778      0.000205      0.000253
     -1.30200      3.44481      8.90967         0.002945      0.000109      0.001364
      2.55959     -3.42044      5.86671         0.001086      0.000459      0.001283
     -1.12829      5.14739      4.83007        -0.001371      0.000425     -0.000148
     -4.24559     -3.35765      7.82092        -0.000240     -0.000140      0.000852
     -3.40323     -0.83841      7.89759        -0.000761      0.000138      0.000437
     -1.79299      0.17716      9.77792         0.000740     -0.000826      0.000107
     -1.80467      1.37987      2.45760         0.000017      0.000023     -0.000964
     -1.78815      1.15041      7.33312        -0.000661      0.000436      0.000828
     -0.93313      1.82166      4.89408        -0.002317     -0.000454      0.000005
     -0.77576      3.50673      6.93784         0.000118      0.000026     -0.000594
     -0.79283     -1.31438      7.79057        -0.000861      0.000075     -0.001106
     -0.57806     -1.02823     11.87276        -0.001005     -0.000555      0.001041
     -0.13025     -4.40506      4.70965         0.010154      0.004241     -0.005242
      0.64087     -3.50172      7.71163        -0.000515      0.000046     -0.000438
      0.78775      5.61512      6.63711        -0.001334      0.001022     -0.000133
      0.76003      1.12770      2.92330        -0.000748     -0.000576      0.001562
      0.86339     -1.82257      9.80904        -0.002515     -0.000363      0.000033
      0.84315      1.40339      6.87937        -0.000974     -0.000466     -0.001156
      1.42345     -4.96401      9.80138        -0.001779     -0.000249     -0.000290
      1.88679     -1.21509      7.46268        -0.000646      0.000145      0.000994
      1.80207     -0.40351      4.86508         0.001746     -0.000706      0.000410
     -2.12441      1.10365     12.19160         0.000023      0.000345     -0.000236
      2.03805     -1.32767     12.14663        -0.000431     -0.000507     -0.000771
     -1.80235      5.86815      7.25345        -0.001346     -0.000869      0.000325
      3.35035      1.15126      3.34655        -0.000471     -0.000489     -0.001604
      3.64945      0.88938      6.63480        -0.000447     -0.000277      0.001228
      4.47395      3.40422      6.93916        -0.000604     -0.000302      0.000345
     -4.66496     -1.82373      8.16484        -0.001302     -0.000056      0.000032
     -1.93030     -0.22773      8.19222        -0.001068     -0.000131      0.000105
     -1.91485     -0.27619     11.34505        -0.000836     -0.000076      0.000307
     -0.71436      5.03898      6.39027        -0.001743      0.000196     -0.000441
     -0.60587      1.92950      6.48614        -0.001914     -0.000090     -0.000428
     -0.56772      1.96586      3.31517        -0.001469     -0.000340      0.000584
      0.67607     -1.93097      8.20229        -0.002158     -0.000186     -0.000262
      0.70855     -1.92704     11.41175        -0.001912     -0.000580      0.000291
      0.81770     -5.01053      8.30191        -0.001346     -0.000023     -0.001210
      2.01811      0.22810      3.39277        -0.000514     -0.000967      0.000162
      4.87442      1.87662      6.46762        -0.001251     -0.000328      0.000027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90534128 eV

  ML energy  without entropy=     -320.90534128  ML energy(sigma->0) =     -320.90534128

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.91965386 E(eV): -.32090534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2176  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35206   -14.12020   -14.01268     0.73017    -0.50812    -0.83849
  in kB     -28.57967   -28.11796   -27.90384     1.45401    -1.01184    -1.66970
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.118     -27.904       1.454      -1.012      -1.670
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07380      0.22621      6.51535        -0.000608     -0.000396      0.000889
      0.88181     -3.88195      4.82996         0.008185      0.001364     -0.001271
      2.07085     -3.17918      4.91020         0.008247      0.000702      0.002814
      1.84362     -2.02646      4.88623         0.001767      0.000205      0.000250
     -1.30122      3.44484      8.91003         0.002925      0.000109      0.001356
      2.55988     -3.42032      5.86706         0.001076      0.000457      0.001275
     -1.12836      5.14740      4.83006        -0.001361      0.000431     -0.000148
     -4.24560     -3.35766      7.82095        -0.000242     -0.000139      0.000852
     -3.40327     -0.83840      7.89762        -0.000754      0.000134      0.000429
     -1.79295      0.17712      9.77793         0.000733     -0.000828      0.000106
     -1.80467      1.37988      2.45755         0.000019      0.000019     -0.000961
     -1.78819      1.15043      7.33316        -0.000655      0.000433      0.000826
     -0.93324      1.82164      4.89408        -0.002308     -0.000458      0.000006
     -0.77574      3.50674      6.93781         0.000109      0.000026     -0.000594
     -0.79288     -1.31438      7.79051        -0.000852      0.000072     -0.001100
     -0.57811     -1.02826     11.87281        -0.000998     -0.000555      0.001036
     -0.12974     -4.40486      4.70940         0.010081      0.004228     -0.005218
      0.64084     -3.50172      7.71161        -0.000507      0.000046     -0.000437
      0.78768      5.61518      6.63710        -0.001325      0.001011     -0.000127
      0.76000      1.12767      2.92338        -0.000742     -0.000570      0.001555
      0.86326     -1.82258      9.80904        -0.002501     -0.000364      0.000034
      0.84310      1.40337      6.87931        -0.000966     -0.000459     -0.001153
      1.42336     -4.96402      9.80136        -0.001767     -0.000247     -0.000289
      1.88676     -1.21508      7.46273        -0.000641      0.000149      0.000990
      1.80215     -0.40355      4.86510         0.001738     -0.000700      0.000406
     -2.12441      1.10367     12.19159         0.000023      0.000340     -0.000235
      2.03803     -1.32770     12.14659        -0.000427     -0.000504     -0.000767
     -1.80242      5.86810      7.25346        -0.001337     -0.000863      0.000325
      3.35032      1.15123      3.34647        -0.000467     -0.000483     -0.001594
      3.64943      0.88937      6.63486        -0.000443     -0.000275      0.001220
      4.47391      3.40420      6.93918        -0.000596     -0.000302      0.000345
     -4.66500     -1.82374      8.16484        -0.001294     -0.000053      0.000032
     -1.93033     -0.22773      8.19223        -0.001061     -0.000137      0.000106
     -1.91487     -0.27619     11.34506        -0.000830     -0.000083      0.000307
     -0.71441      5.03898      6.39026        -0.001734      0.000196     -0.000437
     -0.60592      1.92950      6.48613        -0.001904     -0.000092     -0.000426
     -0.56776      1.96585      3.31519        -0.001462     -0.000342      0.000584
      0.67601     -1.93097      8.20229        -0.002142     -0.000185     -0.000261
      0.70850     -1.92705     11.41176        -0.001899     -0.000579      0.000290
      0.81766     -5.01053      8.30187        -0.001334     -0.000022     -0.001204
      2.01809      0.22808      3.39277        -0.000507     -0.000958      0.000165
      4.87439      1.87661      6.46762        -0.001239     -0.000328      0.000025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90536637 eV

  ML energy  without entropy=     -320.90536637  ML energy(sigma->0) =     -320.90536637

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.92119572 E(eV): -.32090537E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2177  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35204   -14.11996   -14.01338     0.73033    -0.50773    -0.83864
  in kB     -28.57964   -28.11749   -27.90525     1.45433    -1.01106    -1.67002
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.117     -27.905       1.454      -1.011      -1.670
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07379      0.22619      6.51537        -0.000604     -0.000387      0.000887
      0.88236     -3.88187      4.82988         0.008128      0.001364     -0.001268
      2.07141     -3.17914      4.91039         0.008189      0.000702      0.002794
      1.84409     -2.02641      4.88630         0.001755      0.000205      0.000248
     -1.30043      3.44487      8.91039         0.002906      0.000108      0.001349
      2.56018     -3.42020      5.86740         0.001067      0.000455      0.001266
     -1.12843      5.14742      4.83006        -0.001351      0.000437     -0.000147
     -4.24561     -3.35767      7.82099        -0.000245     -0.000138      0.000853
     -3.40331     -0.83839      7.89764        -0.000748      0.000130      0.000422
     -1.79291      0.17709      9.77793         0.000725     -0.000831      0.000105
     -1.80467      1.37988      2.45750         0.000021      0.000015     -0.000959
     -1.78822      1.15045      7.33320        -0.000648      0.000430      0.000824
     -0.93336      1.82162      4.89408        -0.002298     -0.000462      0.000006
     -0.77573      3.50674      6.93779         0.000101      0.000026     -0.000595
     -0.79292     -1.31437      7.79046        -0.000844      0.000068     -0.001094
     -0.57816     -1.02828     11.87286        -0.000992     -0.000554      0.001031
     -0.12923     -4.40466      4.70914         0.010008      0.004215     -0.005195
      0.64081     -3.50172      7.71159        -0.000498      0.000045     -0.000436
      0.78761      5.61523      6.63709        -0.001315      0.001001     -0.000120
      0.75996      1.12764      2.92345        -0.000736     -0.000565      0.001548
      0.86314     -1.82260      9.80904        -0.002486     -0.000365      0.000035
      0.84305      1.40334      6.87926        -0.000958     -0.000452     -0.001149
      1.42327     -4.96403      9.80135        -0.001754     -0.000245     -0.000288
      1.88673     -1.21508      7.46277        -0.000636      0.000153      0.000986
      1.80224     -0.40358      4.86511         0.001730     -0.000694      0.000401
     -2.12441      1.10369     12.19158         0.000023      0.000334     -0.000234
      2.03801     -1.32772     12.14655        -0.000423     -0.000500     -0.000762
     -1.80248      5.86806      7.25348        -0.001329     -0.000857      0.000325
      3.35030      1.15121      3.34639        -0.000463     -0.000477     -0.001585
      3.64940      0.88936      6.63492        -0.000440     -0.000273      0.001212
      4.47388      3.40419      6.93919        -0.000587     -0.000302      0.000344
     -4.66503     -1.82374      8.16484        -0.001286     -0.000051      0.000032
     -1.93036     -0.22773      8.19223        -0.001053     -0.000142      0.000106
     -1.91490     -0.27619     11.34506        -0.000824     -0.000090      0.000308
     -0.71446      5.03899      6.39024        -0.001726      0.000196     -0.000432
     -0.60597      1.92950      6.48612        -0.001895     -0.000093     -0.000425
     -0.56780      1.96584      3.31520        -0.001455     -0.000344      0.000583
      0.67594     -1.93098      8.20228        -0.002126     -0.000184     -0.000260
      0.70844     -1.92707     11.41177        -0.001885     -0.000579      0.000288
      0.81762     -5.01053      8.30184        -0.001322     -0.000021     -0.001199
      2.01808      0.22805      3.39278        -0.000501     -0.000950      0.000169
      4.87435      1.87661      6.46762        -0.001227     -0.000327      0.000024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90539129 eV

  ML energy  without entropy=     -320.90539129  ML energy(sigma->0) =     -320.90539129

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.92273732 E(eV): -.32090539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2178  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35202   -14.11973   -14.01409     0.73050    -0.50734    -0.83880
  in kB     -28.57960   -28.11701   -27.90665     1.45466    -1.01027    -1.67033
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.117     -27.907       1.455      -1.010      -1.670
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07377      0.22618      6.51540        -0.000600     -0.000379      0.000885
      0.88291     -3.88178      4.82980         0.008071      0.001363     -0.001265
      2.07196     -3.17910      4.91058         0.008132      0.000702      0.002774
      1.84457     -2.02636      4.88637         0.001744      0.000205      0.000246
     -1.29965      3.44489      8.91075         0.002887      0.000107      0.001341
      2.56048     -3.42008      5.86774         0.001058      0.000454      0.001258
     -1.12850      5.14743      4.83005        -0.001341      0.000443     -0.000148
     -4.24562     -3.35767      7.82103        -0.000247     -0.000137      0.000853
     -3.40335     -0.83838      7.89767        -0.000741      0.000126      0.000414
     -1.79287      0.17705      9.77794         0.000718     -0.000833      0.000105
     -1.80467      1.37988      2.45746         0.000023      0.000011     -0.000956
     -1.78826      1.15048      7.33324        -0.000642      0.000427      0.000822
     -0.93347      1.82161      4.89408        -0.002288     -0.000466      0.000007
     -0.77572      3.50674      6.93776         0.000093      0.000025     -0.000595
     -0.79297     -1.31437      7.79040        -0.000836      0.000065     -0.001088
     -0.57821     -1.02831     11.87291        -0.000986     -0.000554      0.001026
     -0.12872     -4.40446      4.70889         0.009936      0.004202     -0.005171
      0.64078     -3.50172      7.71157        -0.000489      0.000045     -0.000435
      0.78755      5.61529      6.63708        -0.001305      0.000990     -0.000114
      0.75992      1.12761      2.92353        -0.000731     -0.000559      0.001541
      0.86302     -1.82261      9.80904        -0.002471     -0.000366      0.000036
      0.84300      1.40331      6.87920        -0.000950     -0.000445     -0.001146
      1.42318     -4.96404      9.80134        -0.001741     -0.000243     -0.000286
      1.88670     -1.21508      7.46282        -0.000630      0.000157      0.000982
      1.80232     -0.40362      4.86513         0.001722     -0.000687      0.000395
     -2.12441      1.10371     12.19157         0.000024      0.000328     -0.000234
      2.03799     -1.32775     12.14652        -0.000419     -0.000497     -0.000758
     -1.80255      5.86802      7.25349        -0.001320     -0.000851      0.000324
      3.35028      1.15118      3.34631        -0.000459     -0.000470     -0.001576
      3.64938      0.88934      6.63498        -0.000436     -0.000271      0.001204
      4.47385      3.40417      6.93921        -0.000579     -0.000301      0.000344
     -4.66507     -1.82374      8.16484        -0.001279     -0.000050      0.000033
     -1.93039     -0.22773      8.19223        -0.001044     -0.000147      0.000106
     -1.91492     -0.27619     11.34507        -0.000819     -0.000097      0.000310
     -0.71451      5.03899      6.39023        -0.001717      0.000197     -0.000427
     -0.60603      1.92949      6.48611        -0.001886     -0.000094     -0.000423
     -0.56784      1.96584      3.31522        -0.001448     -0.000346      0.000582
      0.67588     -1.93098      8.20227        -0.002111     -0.000184     -0.000259
      0.70839     -1.92708     11.41177        -0.001872     -0.000578      0.000288
      0.81758     -5.01053      8.30181        -0.001311     -0.000020     -0.001193
      2.01806      0.22802      3.39278        -0.000495     -0.000942      0.000174
      4.87431      1.87660      6.46763        -0.001214     -0.000327      0.000022
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90541605 eV

  ML energy  without entropy=     -320.90541605  ML energy(sigma->0) =     -320.90541605

      MLFF:  cpu time      0.0105: real time      0.0125
     LOOP+:  cpu time      0.0105: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.92427864 E(eV): -.32090542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2179  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35200   -14.11949   -14.01479     0.73066    -0.50694    -0.83896
  in kB     -28.57955   -28.11654   -27.90806     1.45499    -1.00949    -1.67064
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.117     -27.908       1.455      -1.010      -1.671
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07375      0.22617      6.51542        -0.000595     -0.000372      0.000882
      0.88347     -3.88170      4.82972         0.008014      0.001361     -0.001262
      2.07252     -3.17905      4.91077         0.008074      0.000702      0.002755
      1.84504     -2.02631      4.88644         0.001732      0.000205      0.000244
     -1.29886      3.44492      8.91111         0.002867      0.000107      0.001333
      2.56078     -3.41996      5.86808         0.001048      0.000452      0.001250
     -1.12857      5.14745      4.83004        -0.001331      0.000450     -0.000147
     -4.24563     -3.35768      7.82107        -0.000250     -0.000136      0.000854
     -3.40339     -0.83837      7.89769        -0.000735      0.000121      0.000407
     -1.79283      0.17701      9.77794         0.000710     -0.000835      0.000104
     -1.80467      1.37989      2.45741         0.000025      0.000007     -0.000953
     -1.78829      1.15050      7.33328        -0.000635      0.000424      0.000820
     -0.93358      1.82159      4.89408        -0.002278     -0.000470      0.000007
     -0.77571      3.50674      6.93774         0.000085      0.000024     -0.000595
     -0.79301     -1.31436      7.79035        -0.000828      0.000062     -0.001081
     -0.57826     -1.02834     11.87296        -0.000979     -0.000553      0.001020
     -0.12821     -4.40426      4.70863         0.009864      0.004189     -0.005147
      0.64075     -3.50172      7.71155        -0.000481      0.000044     -0.000435
      0.78748      5.61534      6.63707        -0.001295      0.000980     -0.000107
      0.75988      1.12758      2.92361        -0.000726     -0.000554      0.001534
      0.86289     -1.82263      9.80904        -0.002456     -0.000367      0.000037
      0.84296      1.40329      6.87915        -0.000942     -0.000438     -0.001142
      1.42309     -4.96406      9.80132        -0.001728     -0.000241     -0.000285
      1.88666     -1.21507      7.46287        -0.000624      0.000161      0.000977
      1.80241     -0.40365      4.86515         0.001713     -0.000680      0.000389
     -2.12441      1.10372     12.19155         0.000025      0.000322     -0.000234
      2.03796     -1.32778     12.14648        -0.000415     -0.000493     -0.000753
     -1.80262      5.86797      7.25351        -0.001311     -0.000846      0.000324
      3.35025      1.15115      3.34623        -0.000455     -0.000464     -0.001566
      3.64936      0.88933      6.63504        -0.000433     -0.000269      0.001197
      4.47381      3.40416      6.93922        -0.000571     -0.000301      0.000344
     -4.66511     -1.82374      8.16484        -0.001271     -0.000049      0.000033
     -1.93042     -0.22773      8.19224        -0.001035     -0.000152      0.000106
     -1.91494     -0.27619     11.34508        -0.000814     -0.000103      0.000312
     -0.71456      5.03900      6.39022        -0.001709      0.000197     -0.000422
     -0.60608      1.92949      6.48609        -0.001877     -0.000096     -0.000421
     -0.56788      1.96583      3.31523        -0.001441     -0.000348      0.000581
      0.67582     -1.93099      8.20226        -0.002097     -0.000183     -0.000257
      0.70833     -1.92710     11.41178        -0.001858     -0.000578      0.000288
      0.81754     -5.01053      8.30177        -0.001299     -0.000019     -0.001188
      2.01805      0.22799      3.39278        -0.000489     -0.000935      0.000180
      4.87427      1.87659      6.46763        -0.001201     -0.000326      0.000020
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90544065 eV

  ML energy  without entropy=     -320.90544065  ML energy(sigma->0) =     -320.90544065

      MLFF:  cpu time      0.0103: real time      0.0139
     LOOP+:  cpu time      0.0103: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.92581968 E(eV): -.32090544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2180  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35198   -14.11925   -14.01549     0.73083    -0.50655    -0.83911
  in kB     -28.57950   -28.11606   -27.90946     1.45533    -1.00872    -1.67094
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.116     -27.909       1.455      -1.009      -1.671
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07373      0.22615      6.51545        -0.000591     -0.000364      0.000878
      0.88402     -3.88161      4.82964         0.007956      0.001360     -0.001259
      2.07307     -3.17901      4.91096         0.008017      0.000702      0.002735
      1.84551     -2.02626      4.88651         0.001721      0.000205      0.000242
     -1.29808      3.44495      8.91147         0.002848      0.000106      0.001325
      2.56107     -3.41984      5.86842         0.001039      0.000450      0.001242
     -1.12864      5.14747      4.83003        -0.001321      0.000456     -0.000147
     -4.24564     -3.35768      7.82111        -0.000253     -0.000135      0.000855
     -3.40343     -0.83836      7.89772        -0.000729      0.000117      0.000399
     -1.79280      0.17698      9.77795         0.000703     -0.000837      0.000104
     -1.80467      1.37989      2.45737         0.000027      0.000003     -0.000950
     -1.78833      1.15052      7.33332        -0.000628      0.000421      0.000818
     -0.93369      1.82157      4.89408        -0.002268     -0.000474      0.000007
     -0.77570      3.50674      6.93771         0.000077      0.000023     -0.000595
     -0.79305     -1.31436      7.79030        -0.000821      0.000060     -0.001075
     -0.57831     -1.02836     11.87301        -0.000973     -0.000552      0.001014
     -0.12770     -4.40406      4.70838         0.009793      0.004176     -0.005123
      0.64072     -3.50171      7.71153        -0.000472      0.000044     -0.000434
      0.78741      5.61539      6.63706        -0.001285      0.000970     -0.000101
      0.75984      1.12755      2.92368        -0.000720     -0.000548      0.001527
      0.86277     -1.82265      9.80905        -0.002440     -0.000368      0.000037
      0.84291      1.40326      6.87909        -0.000934     -0.000431     -0.001138
      1.42300     -4.96407      9.80131        -0.001716     -0.000239     -0.000283
      1.88663     -1.21507      7.46291        -0.000617      0.000164      0.000973
      1.80249     -0.40369      4.86517         0.001705     -0.000674      0.000384
     -2.12440      1.10374     12.19154         0.000026      0.000316     -0.000233
      2.03794     -1.32780     12.14644        -0.000411     -0.000490     -0.000749
     -1.80268      5.86793      7.25352        -0.001302     -0.000840      0.000323
      3.35023      1.15113      3.34615        -0.000451     -0.000458     -0.001557
      3.64933      0.88931      6.63510        -0.000429     -0.000267      0.001189
      4.47378      3.40415      6.93924        -0.000563     -0.000301      0.000343
     -4.66514     -1.82375      8.16484        -0.001264     -0.000048      0.000033
     -1.93045     -0.22774      8.19224        -0.001026     -0.000157      0.000104
     -1.91497     -0.27619     11.34509        -0.000809     -0.000109      0.000314
     -0.71461      5.03900      6.39021        -0.001700      0.000198     -0.000417
     -0.60613      1.92949      6.48608        -0.001869     -0.000097     -0.000420
     -0.56793      1.96582      3.31525        -0.001435     -0.000349      0.000580
      0.67576     -1.93099      8.20226        -0.002083     -0.000182     -0.000256
      0.70828     -1.92711     11.41179        -0.001845     -0.000577      0.000288
      0.81750     -5.01053      8.30174        -0.001288     -0.000019     -0.001183
      2.01803      0.22796      3.39279        -0.000482     -0.000927      0.000185
      4.87424      1.87658      6.46763        -0.001188     -0.000326      0.000019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90546508 eV

  ML energy  without entropy=     -320.90546508  ML energy(sigma->0) =     -320.90546508

      MLFF:  cpu time      0.0118: real time      0.0126
     LOOP+:  cpu time      0.0118: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.92736046 E(eV): -.32090547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2181  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35195   -14.11901   -14.01620     0.73100    -0.50617    -0.83926
  in kB     -28.57945   -28.11558   -27.91085     1.45566    -1.00794    -1.67125
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.116     -27.911       1.456      -1.008      -1.671
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07371      0.22614      6.51547        -0.000586     -0.000356      0.000875
      0.88457     -3.88153      4.82956         0.007899      0.001358     -0.001256
      2.07363     -3.17896      4.91115         0.007959      0.000701      0.002716
      1.84599     -2.02621      4.88658         0.001710      0.000205      0.000240
     -1.29730      3.44498      8.91183         0.002829      0.000106      0.001317
      2.56137     -3.41972      5.86876         0.001030      0.000448      0.001233
     -1.12871      5.14748      4.83002        -0.001311      0.000462     -0.000146
     -4.24565     -3.35769      7.82115        -0.000256     -0.000135      0.000855
     -3.40347     -0.83835      7.89774        -0.000723      0.000113      0.000392
     -1.79276      0.17694      9.77795         0.000696     -0.000839      0.000104
     -1.80467      1.37989      2.45732         0.000029     -0.000000     -0.000947
     -1.78836      1.15054      7.33336        -0.000622      0.000417      0.000816
     -0.93380      1.82155      4.89408        -0.002257     -0.000478      0.000007
     -0.77569      3.50674      6.93768         0.000069      0.000022     -0.000595
     -0.79310     -1.31435      7.79024        -0.000814      0.000058     -0.001069
     -0.57836     -1.02839     11.87307        -0.000966     -0.000552      0.001008
     -0.12719     -4.40385      4.70812         0.009722      0.004163     -0.005099
      0.64069     -3.50171      7.71151        -0.000464      0.000044     -0.000433
      0.78735      5.61545      6.63705        -0.001275      0.000960     -0.000094
      0.75981      1.12752      2.92376        -0.000714     -0.000543      0.001520
      0.86265     -1.82266      9.80905        -0.002425     -0.000369      0.000037
      0.84286      1.40323      6.87904        -0.000926     -0.000423     -0.001134
      1.42291     -4.96408      9.80130        -0.001703     -0.000237     -0.000282
      1.88660     -1.21506      7.46296        -0.000611      0.000168      0.000968
      1.80258     -0.40372      4.86519         0.001696     -0.000667      0.000380
     -2.12440      1.10376     12.19153         0.000026      0.000310     -0.000233
      2.03792     -1.32783     12.14640        -0.000408     -0.000487     -0.000745
     -1.80275      5.86788      7.25354        -0.001294     -0.000834      0.000322
      3.35020      1.15110      3.34607        -0.000448     -0.000451     -0.001548
      3.64931      0.88930      6.63517        -0.000425     -0.000265      0.001182
      4.47375      3.40413      6.93925        -0.000555     -0.000301      0.000343
     -4.66518     -1.82375      8.16484        -0.001257     -0.000048      0.000034
     -1.93048     -0.22774      8.19224        -0.001016     -0.000162      0.000103
     -1.91499     -0.27618     11.34509        -0.000804     -0.000115      0.000316
     -0.71465      5.03901      6.39019        -0.001692      0.000198     -0.000413
     -0.60619      1.92949      6.48607        -0.001861     -0.000098     -0.000418
     -0.56797      1.96581      3.31526        -0.001428     -0.000351      0.000579
      0.67569     -1.93100      8.20225        -0.002068     -0.000181     -0.000254
      0.70822     -1.92713     11.41180        -0.001831     -0.000576      0.000288
      0.81746     -5.01053      8.30171        -0.001276     -0.000019     -0.001177
      2.01802      0.22793      3.39279        -0.000476     -0.000918      0.000189
      4.87420      1.87657      6.46763        -0.001175     -0.000326      0.000017
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90548935 eV

  ML energy  without entropy=     -320.90548935  ML energy(sigma->0) =     -320.90548935

      MLFF:  cpu time      0.0152: real time      0.0155
     LOOP+:  cpu time      0.0152: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.92890097 E(eV): -.32090549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2182  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35192   -14.11877   -14.01690     0.73117    -0.50578    -0.83942
  in kB     -28.57939   -28.11510   -27.91224     1.45600    -1.00717    -1.67156
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.115     -27.912       1.456      -1.007      -1.672
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07369      0.22613      6.51550        -0.000582     -0.000349      0.000870
      0.88512     -3.88144      4.82948         0.007841      0.001356     -0.001253
      2.07418     -3.17892      4.91134         0.007902      0.000701      0.002696
      1.84646     -2.02616      4.88665         0.001698      0.000205      0.000238
     -1.29651      3.44501      8.91219         0.002810      0.000105      0.001309
      2.56166     -3.41961      5.86910         0.001020      0.000447      0.001225
     -1.12878      5.14750      4.83002        -0.001300      0.000468     -0.000145
     -4.24566     -3.35770      7.82119        -0.000258     -0.000135      0.000856
     -3.40350     -0.83835      7.89776        -0.000716      0.000109      0.000384
     -1.79272      0.17690      9.77796         0.000688     -0.000841      0.000104
     -1.80468      1.37990      2.45728         0.000032     -0.000004     -0.000943
     -1.78839      1.15057      7.33339        -0.000615      0.000413      0.000815
     -0.93391      1.82153      4.89408        -0.002247     -0.000482      0.000008
     -0.77568      3.50674      6.93765         0.000061      0.000021     -0.000595
     -0.79314     -1.31435      7.79019        -0.000809      0.000056     -0.001062
     -0.57841     -1.02841     11.87312        -0.000960     -0.000551      0.001002
     -0.12668     -4.40365      4.70787         0.009651      0.004150     -0.005075
      0.64066     -3.50171      7.71149        -0.000456      0.000044     -0.000433
      0.78728      5.61550      6.63704        -0.001266      0.000949     -0.000088
      0.75977      1.12749      2.92383        -0.000708     -0.000539      0.001514
      0.86252     -1.82268      9.80905        -0.002410     -0.000370      0.000037
      0.84281      1.40321      6.87898        -0.000919     -0.000416     -0.001129
      1.42283     -4.96409      9.80128        -0.001690     -0.000235     -0.000281
      1.88657     -1.21506      7.46301        -0.000605      0.000170      0.000964
      1.80266     -0.40376      4.86521         0.001687     -0.000661      0.000377
     -2.12440      1.10378     12.19152         0.000027      0.000305     -0.000232
      2.03790     -1.32785     12.14637        -0.000404     -0.000483     -0.000741
     -1.80282      5.86784      7.25355        -0.001285     -0.000828      0.000321
      3.35018      1.15108      3.34599        -0.000444     -0.000445     -0.001539
      3.64929      0.88929      6.63523        -0.000420     -0.000262      0.001174
      4.47372      3.40412      6.93927        -0.000547     -0.000300      0.000342
     -4.66522     -1.82375      8.16484        -0.001250     -0.000047      0.000034
     -1.93051     -0.22774      8.19224        -0.001006     -0.000167      0.000100
     -1.91501     -0.27618     11.34510        -0.000800     -0.000121      0.000318
     -0.71470      5.03901      6.39018        -0.001682      0.000199     -0.000410
     -0.60624      1.92948      6.48606        -0.001852     -0.000099     -0.000416
     -0.56801      1.96580      3.31528        -0.001421     -0.000351      0.000578
      0.67563     -1.93100      8.20224        -0.002053     -0.000180     -0.000252
      0.70817     -1.92714     11.41181        -0.001817     -0.000575      0.000289
      0.81742     -5.01053      8.30167        -0.001263     -0.000020     -0.001172
      2.01800      0.22790      3.39280        -0.000469     -0.000909      0.000192
      4.87416      1.87656      6.46763        -0.001162     -0.000326      0.000016
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90551345 eV

  ML energy  without entropy=     -320.90551345  ML energy(sigma->0) =     -320.90551345

      MLFF:  cpu time      0.0112: real time      0.0238
     LOOP+:  cpu time      0.0112: real time      0.0238

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.93044120 E(eV): -.32090551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2183  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35188   -14.11853   -14.01759     0.73135    -0.50540    -0.83957
  in kB     -28.57932   -28.11462   -27.91363     1.45635    -1.00641    -1.67186
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.115     -27.914       1.456      -1.006      -1.672
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07368      0.22611      6.51552        -0.000577     -0.000342      0.000865
      0.88567     -3.88136      4.82940         0.007785      0.001355     -0.001249
      2.07474     -3.17888      4.91153         0.007845      0.000701      0.002677
      1.84694     -2.02611      4.88672         0.001687      0.000205      0.000236
     -1.29573      3.44503      8.91255         0.002791      0.000105      0.001302
      2.56196     -3.41949      5.86945         0.001011      0.000445      0.001217
     -1.12885      5.14752      4.83001        -0.001290      0.000473     -0.000143
     -4.24567     -3.35770      7.82123        -0.000261     -0.000136      0.000857
     -3.40354     -0.83834      7.89779        -0.000709      0.000105      0.000376
     -1.79268      0.17687      9.77796         0.000681     -0.000842      0.000105
     -1.80468      1.37990      2.45723         0.000034     -0.000008     -0.000939
     -1.78843      1.15059      7.33343        -0.000608      0.000408      0.000814
     -0.93403      1.82151      4.89408        -0.002237     -0.000486      0.000008
     -0.77567      3.50675      6.93763         0.000053      0.000020     -0.000595
     -0.79318     -1.31434      7.79014        -0.000803      0.000055     -0.001056
     -0.57847     -1.02844     11.87317        -0.000953     -0.000551      0.000996
     -0.12617     -4.40345      4.70761         0.009580      0.004136     -0.005050
      0.64063     -3.50171      7.71147        -0.000448      0.000044     -0.000432
      0.78721      5.61555      6.63703        -0.001258      0.000938     -0.000082
      0.75973      1.12746      2.92391        -0.000702     -0.000534      0.001507
      0.86240     -1.82269      9.80905        -0.002394     -0.000371      0.000036
      0.84276      1.40318      6.87893        -0.000913     -0.000409     -0.001125
      1.42274     -4.96411      9.80127        -0.001678     -0.000233     -0.000280
      1.88653     -1.21505      7.46306        -0.000600      0.000173      0.000960
      1.80275     -0.40380      4.86523         0.001678     -0.000655      0.000377
     -2.12440      1.10380     12.19151         0.000027      0.000300     -0.000231
      2.03788     -1.32788     12.14633        -0.000401     -0.000480     -0.000737
     -1.80289      5.86780      7.25357        -0.001277     -0.000822      0.000321
      3.35016      1.15105      3.34591        -0.000441     -0.000440     -0.001530
      3.64926      0.88927      6.63529        -0.000415     -0.000259      0.001167
      4.47368      3.40410      6.93929        -0.000539     -0.000300      0.000342
     -4.66525     -1.82375      8.16484        -0.001243     -0.000046      0.000035
     -1.93054     -0.22774      8.19225        -0.000996     -0.000171      0.000098
     -1.91504     -0.27619     11.34511        -0.000796     -0.000127      0.000320
     -0.71475      5.03902      6.39017        -0.001673      0.000200     -0.000406
     -0.60630      1.92948      6.48605        -0.001843     -0.000100     -0.000415
     -0.56805      1.96579      3.31530        -0.001414     -0.000352      0.000577
      0.67557     -1.93101      8.20223        -0.002037     -0.000179     -0.000250
      0.70811     -1.92716     11.41181        -0.001803     -0.000573      0.000290
      0.81738     -5.01053      8.30164        -0.001250     -0.000021     -0.001166
      2.01799      0.22788      3.39280        -0.000463     -0.000900      0.000193
      4.87413      1.87655      6.46763        -0.001150     -0.000326      0.000014
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90553740 eV

  ML energy  without entropy=     -320.90553740  ML energy(sigma->0) =     -320.90553740

      MLFF:  cpu time      0.0113: real time      0.0125
     LOOP+:  cpu time      0.0113: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.93198117 E(eV): -.32090554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2184  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35185   -14.11828   -14.01829     0.73152    -0.50501    -0.83972
  in kB     -28.57924   -28.11414   -27.91502     1.45670    -1.00565    -1.67217
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.114     -27.915       1.457      -1.006      -1.672
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07366      0.22610      6.51555        -0.000573     -0.000335      0.000859
      0.88622     -3.88127      4.82932         0.007729      0.001354     -0.001246
      2.07529     -3.17883      4.91171         0.007788      0.000700      0.002658
      1.84741     -2.02606      4.88679         0.001676      0.000205      0.000234
     -1.29495      3.44506      8.91291         0.002772      0.000104      0.001294
      2.56225     -3.41937      5.86979         0.001002      0.000443      0.001209
     -1.12891      5.14753      4.83000        -0.001280      0.000479     -0.000141
     -4.24568     -3.35771      7.82127        -0.000264     -0.000137      0.000857
     -3.40358     -0.83833      7.89781        -0.000703      0.000101      0.000369
     -1.79265      0.17683      9.77797         0.000674     -0.000844      0.000105
     -1.80468      1.37990      2.45718         0.000037     -0.000012     -0.000935
     -1.78846      1.15061      7.33347        -0.000602      0.000403      0.000812
     -0.93414      1.82149      4.89408        -0.002226     -0.000490      0.000007
     -0.77567      3.50675      6.93760         0.000046      0.000018     -0.000596
     -0.79323     -1.31434      7.79008        -0.000797      0.000053     -0.001050
     -0.57852     -1.02847     11.87322        -0.000946     -0.000550      0.000990
     -0.12566     -4.40324      4.70735         0.009509      0.004122     -0.005026
      0.64060     -3.50171      7.71145        -0.000439      0.000044     -0.000432
      0.78715      5.61561      6.63702        -0.001250      0.000927     -0.000076
      0.75969      1.12743      2.92399        -0.000696     -0.000529      0.001500
      0.86227     -1.82271      9.80905        -0.002379     -0.000371      0.000036
      0.84271      1.40316      6.87887        -0.000906     -0.000401     -0.001121
      1.42265     -4.96412      9.80125        -0.001666     -0.000231     -0.000280
      1.88650     -1.21505      7.46311        -0.000595      0.000174      0.000957
      1.80284     -0.40383      4.86525         0.001669     -0.000649      0.000378
     -2.12440      1.10382     12.19150         0.000028      0.000296     -0.000230
      2.03785     -1.32790     12.14629        -0.000398     -0.000476     -0.000734
     -1.80295      5.86775      7.25358        -0.001268     -0.000815      0.000321
      3.35013      1.15103      3.34583        -0.000439     -0.000434     -0.001521
      3.64924      0.88926      6.63535        -0.000411     -0.000256      0.001159
      4.47365      3.40409      6.93930        -0.000532     -0.000299      0.000341
     -4.66529     -1.82375      8.16484        -0.001235     -0.000045      0.000036
     -1.93057     -0.22774      8.19225        -0.000987     -0.000175      0.000095
     -1.91506     -0.27619     11.34512        -0.000792     -0.000133      0.000322
     -0.71480      5.03903      6.39015        -0.001663      0.000200     -0.000403
     -0.60635      1.92948      6.48603        -0.001835     -0.000100     -0.000413
     -0.56809      1.96578      3.31531        -0.001407     -0.000353      0.000575
      0.67551     -1.93101      8.20223        -0.002021     -0.000178     -0.000249
      0.70806     -1.92717     11.41182        -0.001789     -0.000572      0.000291
      0.81734     -5.01053      8.30161        -0.001237     -0.000022     -0.001161
      2.01797      0.22785      3.39280        -0.000457     -0.000891      0.000193
      4.87409      1.87654      6.46763        -0.001138     -0.000326      0.000013
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90556117 eV

  ML energy  without entropy=     -320.90556117  ML energy(sigma->0) =     -320.90556117

      MLFF:  cpu time      0.0120: real time      0.0121
     LOOP+:  cpu time      0.0120: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.93352087 E(eV): -.32090556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2185  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35181   -14.11804   -14.01898     0.73170    -0.50463    -0.83988
  in kB     -28.57916   -28.11366   -27.91640     1.45705    -1.00489    -1.67247
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.114     -27.916       1.457      -1.005      -1.672
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07364      0.22609      6.51558        -0.000568     -0.000328      0.000853
      0.88677     -3.88118      4.82923         0.007672      0.001353     -0.001243
      2.07584     -3.17879      4.91190         0.007732      0.000699      0.002638
      1.84788     -2.02601      4.88686         0.001664      0.000205      0.000231
     -1.29416      3.44509      8.91328         0.002754      0.000104      0.001286
      2.56255     -3.41925      5.87013         0.000993      0.000441      0.001201
     -1.12898      5.14755      4.82999        -0.001270      0.000485     -0.000138
     -4.24569     -3.35772      7.82131        -0.000267     -0.000138      0.000857
     -3.40362     -0.83832      7.89783        -0.000696      0.000097      0.000361
     -1.79261      0.17679      9.77797         0.000667     -0.000845      0.000106
     -1.80468      1.37991      2.45714         0.000040     -0.000016     -0.000931
     -1.78850      1.15063      7.33351        -0.000595      0.000398      0.000811
     -0.93425      1.82147      4.89408        -0.002216     -0.000493      0.000007
     -0.77566      3.50675      6.93757         0.000039      0.000018     -0.000596
     -0.79327     -1.31433      7.79003        -0.000792      0.000051     -0.001044
     -0.57857     -1.02849     11.87327        -0.000939     -0.000550      0.000984
     -0.12515     -4.40303      4.70710         0.009438      0.004108     -0.005002
      0.64057     -3.50170      7.71142        -0.000431      0.000044     -0.000431
      0.78708      5.61566      6.63701        -0.001242      0.000916     -0.000069
      0.75965      1.12740      2.92406        -0.000689     -0.000525      0.001493
      0.86215     -1.82273      9.80905        -0.002363     -0.000372      0.000035
      0.84266      1.40313      6.87881        -0.000900     -0.000394     -0.001116
      1.42256     -4.96413      9.80124        -0.001653     -0.000229     -0.000279
      1.88647     -1.21504      7.46315        -0.000591      0.000176      0.000954
      1.80292     -0.40387      4.86527         0.001660     -0.000644      0.000379
     -2.12440      1.10384     12.19149         0.000028      0.000292     -0.000228
      2.03783     -1.32793     12.14625        -0.000396     -0.000472     -0.000730
     -1.80302      5.86771      7.25360        -0.001260     -0.000808      0.000321
      3.35011      1.15100      3.34575        -0.000436     -0.000428     -0.001512
      3.64922      0.88925      6.63541        -0.000406     -0.000254      0.001152
      4.47362      3.40408      6.93932        -0.000524     -0.000299      0.000341
     -4.66533     -1.82376      8.16484        -0.001228     -0.000044      0.000037
     -1.93060     -0.22775      8.19225        -0.000978     -0.000178      0.000093
     -1.91509     -0.27619     11.34513        -0.000789     -0.000139      0.000323
     -0.71485      5.03903      6.39014        -0.001653      0.000200     -0.000400
     -0.60640      1.92948      6.48602        -0.001826     -0.000100     -0.000412
     -0.56813      1.96578      3.31533        -0.001400     -0.000353      0.000574
      0.67544     -1.93102      8.20222        -0.002004     -0.000176     -0.000247
      0.70800     -1.92719     11.41183        -0.001775     -0.000570      0.000292
      0.81730     -5.01053      8.30157        -0.001224     -0.000023     -0.001156
      2.01795      0.22782      3.39281        -0.000450     -0.000881      0.000192
      4.87406      1.87654      6.46763        -0.001126     -0.000327      0.000012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90558479 eV

  ML energy  without entropy=     -320.90558479  ML energy(sigma->0) =     -320.90558479

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.93506030 E(eV): -.32090558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2186  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35176   -14.11779   -14.01965     0.73187    -0.50424    -0.84002
  in kB     -28.57908   -28.11317   -27.91773     1.45740    -1.00412    -1.67276
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.113     -27.918       1.457      -1.004      -1.673
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07362      0.22607      6.51560        -0.000563     -0.000321      0.000847
      0.88732     -3.88110      4.82915         0.007616      0.001351     -0.001239
      2.07640     -3.17874      4.91209         0.007676      0.000699      0.002619
      1.84836     -2.02596      4.88692         0.001654      0.000206      0.000233
     -1.29338      3.44512      8.91364         0.002735      0.000104      0.001278
      2.56284     -3.41913      5.87047         0.000984      0.000439      0.001192
     -1.12905      5.14757      4.82999        -0.001260      0.000490     -0.000136
     -4.24570     -3.35772      7.82135        -0.000269     -0.000139      0.000858
     -3.40366     -0.83831      7.89786        -0.000689      0.000093      0.000354
     -1.79257      0.17675      9.77798         0.000659     -0.000847      0.000107
     -1.80468      1.37991      2.45709         0.000043     -0.000019     -0.000926
     -1.78853      1.15066      7.33355        -0.000588      0.000393      0.000810
     -0.93437      1.82145      4.89408        -0.002205     -0.000497      0.000007
     -0.77565      3.50675      6.93754         0.000032      0.000017     -0.000596
     -0.79332     -1.31433      7.78997        -0.000786      0.000049     -0.001038
     -0.57862     -1.02852     11.87332        -0.000932     -0.000549      0.000979
     -0.12464     -4.40283      4.70684         0.009367      0.004094     -0.004977
      0.64055     -3.50170      7.71140        -0.000423      0.000044     -0.000431
      0.78701      5.61571      6.63701        -0.001234      0.000905     -0.000063
      0.75962      1.12737      2.92414        -0.000683     -0.000520      0.001487
      0.86202     -1.82275      9.80905        -0.002348     -0.000373      0.000036
      0.84261      1.40311      6.87876        -0.000894     -0.000386     -0.001112
      1.42247     -4.96415      9.80123        -0.001641     -0.000227     -0.000279
      1.88644     -1.21503      7.46320        -0.000587      0.000177      0.000950
      1.80301     -0.40390      4.86528         0.001650     -0.000638      0.000382
     -2.12440      1.10385     12.19147         0.000028      0.000288     -0.000226
      2.03781     -1.32795     12.14622        -0.000393     -0.000468     -0.000727
     -1.80309      5.86766      7.25361        -0.001252     -0.000800      0.000321
      3.35009      1.15098      3.34567        -0.000433     -0.000422     -0.001503
      3.64919      0.88923      6.63547        -0.000401     -0.000251      0.001144
      4.47359      3.40406      6.93933        -0.000518     -0.000299      0.000337
     -4.66537     -1.82376      8.16484        -0.001220     -0.000042      0.000037
     -1.93063     -0.22775      8.19226        -0.000970     -0.000182      0.000091
     -1.91511     -0.27619     11.34514        -0.000785     -0.000145      0.000324
     -0.71490      5.03904      6.39013        -0.001643      0.000200     -0.000397
     -0.60646      1.92947      6.48601        -0.001817     -0.000100     -0.000411
     -0.56817      1.96577      3.31534        -0.001393     -0.000354      0.000573
      0.67538     -1.93103      8.20221        -0.001987     -0.000175     -0.000245
      0.70795     -1.92721     11.41184        -0.001761     -0.000569      0.000292
      0.81726     -5.01053      8.30154        -0.001211     -0.000024     -0.001151
      2.01794      0.22779      3.39281        -0.000444     -0.000871      0.000190
      4.87402      1.87653      6.46763        -0.001114     -0.000327      0.000010
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90560824 eV

  ML energy  without entropy=     -320.90560824  ML energy(sigma->0) =     -320.90560824

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.93659946 E(eV): -.32090561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2187  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35172   -14.11755   -14.02034     0.73205    -0.50386    -0.84017
  in kB     -28.57898   -28.11268   -27.91911     1.45776    -1.00336    -1.67306
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.113     -27.919       1.458      -1.003      -1.673
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07360      0.22606      6.51563        -0.000558     -0.000315      0.000842
      0.88787     -3.88101      4.82907         0.007559      0.001350     -0.001235
      2.07695     -3.17870      4.91228         0.007620      0.000698      0.002600
      1.84883     -2.02590      4.88699         0.001642      0.000205      0.000230
     -1.29260      3.44515      8.91400         0.002716      0.000104      0.001271
      2.56313     -3.41901      5.87081         0.000975      0.000437      0.001184
     -1.12912      5.14759      4.82998        -0.001249      0.000495     -0.000133
     -4.24571     -3.35773      7.82139        -0.000272     -0.000140      0.000858
     -3.40370     -0.83831      7.89788        -0.000683      0.000089      0.000346
     -1.79253      0.17671      9.77798         0.000652     -0.000848      0.000108
     -1.80468      1.37991      2.45704         0.000046     -0.000023     -0.000922
     -1.78856      1.15068      7.33359        -0.000582      0.000388      0.000808
     -0.93448      1.82143      4.89408        -0.002195     -0.000501      0.000007
     -0.77564      3.50675      6.93752         0.000025      0.000017     -0.000597
     -0.79336     -1.31432      7.78992        -0.000780      0.000047     -0.001032
     -0.57867     -1.02855     11.87337        -0.000925     -0.000548      0.000973
     -0.12413     -4.40262      4.70658         0.009297      0.004080     -0.004953
      0.64052     -3.50170      7.71138        -0.000415      0.000044     -0.000430
      0.78695      5.61576      6.63700        -0.001227      0.000893     -0.000057
      0.75958      1.12735      2.92422        -0.000677     -0.000516      0.001480
      0.86190     -1.82276      9.80906        -0.002332     -0.000373      0.000036
      0.84256      1.40308      6.87870        -0.000888     -0.000379     -0.001107
      1.42238     -4.96416      9.80121        -0.001629     -0.000226     -0.000279
      1.88640     -1.21503      7.46325        -0.000583      0.000178      0.000947
      1.80309     -0.40394      4.86530         0.001641     -0.000633      0.000385
     -2.12440      1.10387     12.19146         0.000028      0.000285     -0.000224
      2.03779     -1.32798     12.14618        -0.000390     -0.000464     -0.000723
     -1.80316      5.86762      7.25363        -0.001244     -0.000793      0.000321
      3.35006      1.15095      3.34559        -0.000430     -0.000417     -0.001495
      3.64917      0.88922      6.63553        -0.000397     -0.000248      0.001136
      4.47356      3.40405      6.93935        -0.000511     -0.000298      0.000336
     -4.66540     -1.82376      8.16484        -0.001212     -0.000040      0.000038
     -1.93066     -0.22775      8.19226        -0.000963     -0.000185      0.000089
     -1.91513     -0.27619     11.34514        -0.000781     -0.000151      0.000324
     -0.71495      5.03904      6.39012        -0.001633      0.000199     -0.000393
     -0.60651      1.92947      6.48600        -0.001808     -0.000100     -0.000409
     -0.56821      1.96576      3.31536        -0.001385     -0.000356      0.000571
      0.67532     -1.93103      8.20220        -0.001969     -0.000174     -0.000244
      0.70789     -1.92722     11.41185        -0.001748     -0.000567      0.000292
      0.81722     -5.01054      8.30150        -0.001199     -0.000025     -0.001145
      2.01792      0.22776      3.39282        -0.000438     -0.000861      0.000187
      4.87398      1.87652      6.46764        -0.001102     -0.000327      0.000009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90563153 eV

  ML energy  without entropy=     -320.90563153  ML energy(sigma->0) =     -320.90563153

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.93813835 E(eV): -.32090563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2188  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35166   -14.11730   -14.02104     0.73223    -0.50348    -0.84032
  in kB     -28.57888   -28.11219   -27.92049     1.45812    -1.00260    -1.67336
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.579     -28.112     -27.920       1.458      -1.003      -1.673
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07358      0.22605      6.51565        -0.000553     -0.000308      0.000836
      0.88842     -3.88092      4.82899         0.007502      0.001348     -0.001232
      2.07750     -3.17865      4.91247         0.007564      0.000697      0.002581
      1.84930     -2.02585      4.88706         0.001631      0.000205      0.000227
     -1.29181      3.44518      8.91436         0.002697      0.000103      0.001263
      2.56342     -3.41888      5.87115         0.000966      0.000435      0.001176
     -1.12919      5.14761      4.82997        -0.001239      0.000500     -0.000132
     -4.24573     -3.35774      7.82143        -0.000274     -0.000141      0.000857
     -3.40374     -0.83830      7.89790        -0.000676      0.000085      0.000339
     -1.79250      0.17667      9.77799         0.000645     -0.000850      0.000108
     -1.80468      1.37991      2.45700         0.000049     -0.000027     -0.000918
     -1.78860      1.15070      7.33363        -0.000575      0.000384      0.000807
     -0.93459      1.82141      4.89408        -0.002184     -0.000505      0.000007
     -0.77563      3.50675      6.93749         0.000017      0.000016     -0.000598
     -0.79340     -1.31432      7.78986        -0.000773      0.000044     -0.001026
     -0.57872     -1.02857     11.87342        -0.000919     -0.000548      0.000967
     -0.12362     -4.40241      4.70632         0.009227      0.004065     -0.004928
      0.64049     -3.50170      7.71136        -0.000407      0.000044     -0.000429
      0.78688      5.61581      6.63699        -0.001219      0.000882     -0.000050
      0.75954      1.12732      2.92429        -0.000671     -0.000511      0.001473
      0.86177     -1.82278      9.80906        -0.002317     -0.000374      0.000037
      0.84251      1.40306      6.87865        -0.000882     -0.000371     -0.001102
      1.42229     -4.96417      9.80120        -0.001616     -0.000224     -0.000279
      1.88637     -1.21502      7.46330        -0.000579      0.000179      0.000943
      1.80318     -0.40397      4.86532         0.001632     -0.000628      0.000387
     -2.12440      1.10389     12.19145         0.000029      0.000281     -0.000222
      2.03777     -1.32800     12.14614        -0.000387     -0.000461     -0.000719
     -1.80322      5.86758      7.25364        -0.001235     -0.000786      0.000321
      3.35004      1.15093      3.34551        -0.000426     -0.000411     -0.001486
      3.64915      0.88920      6.63559        -0.000392     -0.000246      0.001129
      4.47353      3.40403      6.93937        -0.000503     -0.000298      0.000336
     -4.66544     -1.82376      8.16484        -0.001204     -0.000038      0.000039
     -1.93069     -0.22775      8.19226        -0.000956     -0.000189      0.000088
     -1.91516     -0.27619     11.34515        -0.000778     -0.000157      0.000324
     -0.71500      5.03905      6.39010        -0.001623      0.000198     -0.000390
     -0.60656      1.92947      6.48599        -0.001798     -0.000100     -0.000408
     -0.56825      1.96575      3.31538        -0.001377     -0.000357      0.000570
      0.67526     -1.93104      8.20220        -0.001952     -0.000172     -0.000242
      0.70784     -1.92724     11.41185        -0.001734     -0.000566      0.000290
      0.81718     -5.01054      8.30147        -0.001186     -0.000026     -0.001140
      2.01791      0.22773      3.39282        -0.000432     -0.000851      0.000185
      4.87395      1.87651      6.46764        -0.001089     -0.000327      0.000008
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90565466 eV

  ML energy  without entropy=     -320.90565466  ML energy(sigma->0) =     -320.90565466

      MLFF:  cpu time      0.0101: real time      0.0173
     LOOP+:  cpu time      0.0101: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.93967698 E(eV): -.32090565E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2189  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35161   -14.11706   -14.02173     0.73242    -0.50310    -0.84047
  in kB     -28.57877   -28.11170   -27.92187     1.45848    -1.00184    -1.67366
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.578     -28.112     -27.922       1.459      -1.002      -1.674
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07357      0.22604      6.51568        -0.000548     -0.000302      0.000831
      0.88897     -3.88083      4.82890         0.007445      0.001346     -0.001228
      2.07806     -3.17861      4.91266         0.007509      0.000696      0.002562
      1.84978     -2.02580      4.88713         0.001619      0.000205      0.000224
     -1.29103      3.44520      8.91472         0.002679      0.000103      0.001255
      2.56371     -3.41876      5.87149         0.000957      0.000433      0.001168
     -1.12926      5.14763      4.82996        -0.001229      0.000506     -0.000130
     -4.24574     -3.35774      7.82147        -0.000277     -0.000141      0.000857
     -3.40377     -0.83829      7.89793        -0.000670      0.000081      0.000332
     -1.79246      0.17663      9.77799         0.000638     -0.000851      0.000109
     -1.80468      1.37991      2.45695         0.000051     -0.000031     -0.000914
     -1.78863      1.15072      7.33367        -0.000569      0.000380      0.000804
     -0.93471      1.82139      4.89408        -0.002174     -0.000509      0.000008
     -0.77563      3.50675      6.93746         0.000010      0.000016     -0.000598
     -0.79344     -1.31431      7.78981        -0.000766      0.000042     -0.001021
     -0.57877     -1.02860     11.87347        -0.000912     -0.000546      0.000961
     -0.12311     -4.40220      4.70606         0.009157      0.004051     -0.004903
      0.64047     -3.50170      7.71134        -0.000399      0.000044     -0.000428
      0.78681      5.61587      6.63698        -0.001211      0.000872     -0.000044
      0.75950      1.12729      2.92437        -0.000666     -0.000506      0.001466
      0.86165     -1.82280      9.80906        -0.002301     -0.000374      0.000038
      0.84247      1.40303      6.87859        -0.000876     -0.000364     -0.001098
      1.42220     -4.96418      9.80118        -0.001604     -0.000222     -0.000278
      1.88634     -1.21502      7.46335        -0.000574      0.000181      0.000939
      1.80327     -0.40401      4.86534         0.001622     -0.000622      0.000388
     -2.12439      1.10391     12.19144         0.000029      0.000277     -0.000221
      2.03775     -1.32803     12.14610        -0.000383     -0.000456     -0.000714
     -1.80329      5.86753      7.25366        -0.001227     -0.000779      0.000321
      3.35001      1.15090      3.34543        -0.000423     -0.000405     -0.001477
      3.64913      0.88919      6.63566        -0.000388     -0.000244      0.001121
      4.47350      3.40402      6.93938        -0.000496     -0.000297      0.000336
     -4.66548     -1.82376      8.16484        -0.001196     -0.000035      0.000040
     -1.93073     -0.22776      8.19226        -0.000949     -0.000192      0.000088
     -1.91518     -0.27619     11.34516        -0.000774     -0.000163      0.000324
     -0.71505      5.03905      6.39009        -0.001613      0.000197     -0.000386
     -0.60662      1.92947      6.48597        -0.001789     -0.000099     -0.000407
     -0.56829      1.96574      3.31539        -0.001369     -0.000359      0.000569
      0.67520     -1.93104      8.20219        -0.001935     -0.000171     -0.000240
      0.70778     -1.92725     11.41186        -0.001720     -0.000565      0.000289
      0.81715     -5.01054      8.30144        -0.001174     -0.000025     -0.001135
      2.01790      0.22771      3.39283        -0.000427     -0.000842      0.000184
      4.87391      1.87650      6.46764        -0.001077     -0.000326      0.000007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90567763 eV

  ML energy  without entropy=     -320.90567763  ML energy(sigma->0) =     -320.90567763

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.94121534 E(eV): -.32090568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2190  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35155   -14.11681   -14.02242     0.73260    -0.50272    -0.84062
  in kB     -28.57865   -28.11120   -27.92325     1.45885    -1.00109    -1.67395
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.578     -28.111     -27.923       1.459      -1.001      -1.674
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07355      0.22602      6.51571        -0.000543     -0.000295      0.000826
      0.88952     -3.88074      4.82882         0.007389      0.001345     -0.001224
      2.07861     -3.17856      4.91285         0.007453      0.000696      0.002544
      1.85025     -2.02574      4.88720         0.001607      0.000205      0.000221
     -1.29025      3.44523      8.91508         0.002660      0.000103      0.001247
      2.56400     -3.41864      5.87183         0.000948      0.000431      0.001160
     -1.12933      5.14765      4.82996        -0.001219      0.000511     -0.000129
     -4.24575     -3.35775      7.82151        -0.000279     -0.000141      0.000857
     -3.40381     -0.83828      7.89795        -0.000664      0.000076      0.000324
     -1.79242      0.17659      9.77800         0.000630     -0.000852      0.000109
     -1.80468      1.37992      2.45690         0.000053     -0.000034     -0.000910
     -1.78866      1.15075      7.33371        -0.000562      0.000376      0.000802
     -0.93482      1.82137      4.89408        -0.002163     -0.000512      0.000008
     -0.77562      3.50676      6.93743         0.000004      0.000017     -0.000599
     -0.79349     -1.31431      7.78975        -0.000759      0.000039     -0.001015
     -0.57882     -1.02863     11.87353        -0.000906     -0.000545      0.000956
     -0.12261     -4.40200      4.70580         0.009087      0.004036     -0.004878
      0.64044     -3.50169      7.71132        -0.000391      0.000043     -0.000427
      0.78675      5.61592      6.63698        -0.001203      0.000861     -0.000038
      0.75947      1.12726      2.92445        -0.000660     -0.000501      0.001459
      0.86153     -1.82281      9.80906        -0.002286     -0.000375      0.000039
      0.84242      1.40301      6.87853        -0.000869     -0.000358     -0.001093
      1.42211     -4.96420      9.80117        -0.001592     -0.000221     -0.000277
      1.88631     -1.21501      7.46340        -0.000570      0.000183      0.000935
      1.80335     -0.40404      4.86536         0.001613     -0.000617      0.000387
     -2.12439      1.10392     12.19143         0.000030      0.000273     -0.000219
      2.03772     -1.32805     12.14606        -0.000379     -0.000452     -0.000710
     -1.80336      5.86749      7.25367        -0.001218     -0.000772      0.000321
      3.34999      1.15088      3.34535        -0.000419     -0.000399     -0.001468
      3.64910      0.88918      6.63572        -0.000385     -0.000241      0.001114
      4.47346      3.40400      6.93940        -0.000489     -0.000297      0.000336
     -4.66551     -1.82376      8.16485        -0.001187     -0.000033      0.000041
     -1.93076     -0.22776      8.19227        -0.000943     -0.000196      0.000088
     -1.91520     -0.27619     11.34517        -0.000771     -0.000169      0.000324
     -0.71510      5.03906      6.39008        -0.001604      0.000196     -0.000381
     -0.60667      1.92946      6.48596        -0.001780     -0.000099     -0.000406
     -0.56834      1.96573      3.31541        -0.001361     -0.000362      0.000568
      0.67513     -1.93105      8.20218        -0.001918     -0.000171     -0.000238
      0.70773     -1.92727     11.41187        -0.001707     -0.000564      0.000286
      0.81711     -5.01054      8.30140        -0.001162     -0.000025     -0.001130
      2.01788      0.22768      3.39283        -0.000421     -0.000833      0.000183
      4.87388      1.87649      6.46764        -0.001065     -0.000326      0.000005
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90570043 eV

  ML energy  without entropy=     -320.90570043  ML energy(sigma->0) =     -320.90570043

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.94275344 E(eV): -.32090570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2191  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35148   -14.11656   -14.02311     0.73279    -0.50234    -0.84077
  in kB     -28.57852   -28.11071   -27.92462     1.45923    -1.00033    -1.67424
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.578     -28.111     -27.925       1.459      -1.000      -1.674
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07353      0.22601      6.51573        -0.000538     -0.000289      0.000822
      0.89006     -3.88065      4.82874         0.007334      0.001344     -0.001221
      2.07916     -3.17851      4.91303         0.007398      0.000695      0.002525
      1.85072     -2.02569      4.88726         0.001596      0.000204      0.000219
     -1.28947      3.44526      8.91544         0.002641      0.000103      0.001239
      2.56429     -3.41852      5.87217         0.000939      0.000429      0.001152
     -1.12939      5.14767      4.82995        -0.001209      0.000515     -0.000128
     -4.24576     -3.35776      7.82155        -0.000281     -0.000141      0.000856
     -3.40385     -0.83828      7.89797        -0.000658      0.000072      0.000317
     -1.79239      0.17655      9.77800         0.000623     -0.000854      0.000109
     -1.80468      1.37992      2.45685         0.000055     -0.000038     -0.000906
     -1.78870      1.15077      7.33375        -0.000556      0.000372      0.000800
     -0.93493      1.82134      4.89408        -0.002153     -0.000516      0.000008
     -0.77561      3.50676      6.93740        -0.000003      0.000017     -0.000600
     -0.79353     -1.31431      7.78970        -0.000752      0.000036     -0.001009
     -0.57887     -1.02865     11.87358        -0.000900     -0.000544      0.000950
     -0.12210     -4.40179      4.70554         0.009017      0.004021     -0.004854
      0.64041     -3.50169      7.71130        -0.000384      0.000043     -0.000426
      0.78668      5.61597      6.63697        -0.001194      0.000851     -0.000031
      0.75943      1.12723      2.92452        -0.000655     -0.000495      0.001452
      0.86140     -1.82283      9.80906        -0.002270     -0.000375      0.000039
      0.84237      1.40298      6.87848        -0.000862     -0.000351     -0.001088
      1.42202     -4.96421      9.80116        -0.001579     -0.000219     -0.000276
      1.88628     -1.21500      7.46344        -0.000565      0.000186      0.000930
      1.80344     -0.40408      4.86538         0.001604     -0.000611      0.000386
     -2.12439      1.10394     12.19141         0.000031      0.000268     -0.000218
      2.03770     -1.32808     12.14603        -0.000375     -0.000448     -0.000705
     -1.80342      5.86745      7.25369        -0.001209     -0.000765      0.000320
      3.34997      1.15085      3.34527        -0.000415     -0.000394     -0.001459
      3.64908      0.88916      6.63578        -0.000381     -0.000239      0.001106
      4.47343      3.40399      6.93942        -0.000482     -0.000296      0.000336
     -4.66555     -1.82377      8.16485        -0.001179     -0.000031      0.000042
     -1.93079     -0.22776      8.19227        -0.000937     -0.000199      0.000089
     -1.91523     -0.27619     11.34518        -0.000767     -0.000175      0.000324
     -0.71515      5.03906      6.39007        -0.001595      0.000195     -0.000376
     -0.60673      1.92946      6.48595        -0.001771     -0.000098     -0.000404
     -0.56838      1.96572      3.31542        -0.001353     -0.000364      0.000568
      0.67507     -1.93105      8.20218        -0.001901     -0.000170     -0.000236
      0.70768     -1.92729     11.41188        -0.001693     -0.000563      0.000284
      0.81707     -5.01054      8.30137        -0.001150     -0.000024     -0.001125
      2.01787      0.22765      3.39284        -0.000416     -0.000825      0.000184
      4.87384      1.87648      6.46764        -0.001053     -0.000326      0.000004
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90572308 eV

  ML energy  without entropy=     -320.90572308  ML energy(sigma->0) =     -320.90572308

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.94429127 E(eV): -.32090572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2192  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35142   -14.11631   -14.02380     0.73298    -0.50196    -0.84091
  in kB     -28.57838   -28.11021   -27.92600     1.45961    -0.99957    -1.67453
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.578     -28.110     -27.926       1.460      -1.000      -1.675
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07351      0.22600      6.51576        -0.000533     -0.000282      0.000819
      0.89061     -3.88056      4.82865         0.007278      0.001342     -0.001217
      2.07971     -3.17847      4.91322         0.007342      0.000694      0.002506
      1.85119     -2.02563      4.88733         0.001584      0.000204      0.000216
     -1.28868      3.44529      8.91581         0.002623      0.000103      0.001231
      2.56458     -3.41840      5.87252         0.000930      0.000427      0.001144
     -1.12946      5.14769      4.82994        -0.001198      0.000520     -0.000127
     -4.24577     -3.35776      7.82159        -0.000284     -0.000140      0.000856
     -3.40389     -0.83827      7.89799        -0.000651      0.000068      0.000310
     -1.79235      0.17651      9.77801         0.000615     -0.000855      0.000109
     -1.80468      1.37992      2.45681         0.000057     -0.000042     -0.000902
     -1.78873      1.15079      7.33380        -0.000549      0.000369      0.000797
     -0.93505      1.82132      4.89408        -0.002142     -0.000519      0.000009
     -0.77561      3.50676      6.93737        -0.000010      0.000016     -0.000601
     -0.79357     -1.31430      7.78965        -0.000745      0.000033     -0.001003
     -0.57892     -1.02868     11.87363        -0.000894     -0.000543      0.000944
     -0.12159     -4.40158      4.70528         0.008948      0.004006     -0.004829
      0.64039     -3.50169      7.71128        -0.000376      0.000043     -0.000425
      0.78662      5.61602      6.63696        -0.001185      0.000841     -0.000025
      0.75939      1.12720      2.92460        -0.000650     -0.000490      0.001445
      0.86128     -1.82285      9.80906        -0.002255     -0.000375      0.000040
      0.84232      1.40296      6.87842        -0.000855     -0.000344     -0.001083
      1.42194     -4.96422      9.80114        -0.001567     -0.000218     -0.000275
      1.88624     -1.21500      7.46349        -0.000560      0.000188      0.000925
      1.80353     -0.40411      4.86540         0.001595     -0.000605      0.000382
     -2.12439      1.10396     12.19140         0.000032      0.000263     -0.000217
      2.03768     -1.32811     12.14599        -0.000372     -0.000444     -0.000700
     -1.80349      5.86740      7.25371        -0.001200     -0.000759      0.000320
      3.34994      1.15083      3.34519        -0.000411     -0.000388     -0.001451
      3.64906      0.88915      6.63584        -0.000377     -0.000238      0.001099
      4.47340      3.40397      6.93943        -0.000475     -0.000295      0.000336
     -4.66559     -1.82377      8.16485        -0.001171     -0.000028      0.000043
     -1.93082     -0.22777      8.19227        -0.000931     -0.000203      0.000089
     -1.91525     -0.27619     11.34519        -0.000764     -0.000181      0.000324
     -0.71520      5.03907      6.39005        -0.001586      0.000194     -0.000372
     -0.60678      1.92946      6.48594        -0.001762     -0.000098     -0.000403
     -0.56842      1.96571      3.31544        -0.001345     -0.000367      0.000567
      0.67501     -1.93106      8.20217        -0.001884     -0.000170     -0.000233
      0.70762     -1.92730     11.41189        -0.001680     -0.000562      0.000281
      0.81703     -5.01054      8.30133        -0.001139     -0.000022     -0.001119
      2.01785      0.22762      3.39284        -0.000411     -0.000817      0.000185
      4.87380      1.87647      6.46764        -0.001040     -0.000325      0.000003
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90574556 eV

  ML energy  without entropy=     -320.90574556  ML energy(sigma->0) =     -320.90574556

      MLFF:  cpu time      0.0100: real time      0.0218
     LOOP+:  cpu time      0.0100: real time      0.0218

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.94582883 E(eV): -.32090575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2193  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35134   -14.11606   -14.02449     0.73317    -0.50158    -0.84106
  in kB     -28.57824   -28.10972   -27.92737     1.45999    -0.99882    -1.67482
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.578     -28.110     -27.927       1.460      -0.999      -1.675
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07349      0.22599      6.51578        -0.000529     -0.000276      0.000816
      0.89116     -3.88047      4.82857         0.007222      0.001340     -0.001213
      2.08026     -3.17842      4.91341         0.007287      0.000693      0.002488
      1.85167     -2.02558      4.88740         0.001573      0.000204      0.000213
     -1.28790      3.44532      8.91617         0.002604      0.000103      0.001224
      2.56487     -3.41828      5.87286         0.000922      0.000425      0.001136
     -1.12953      5.14771      4.82993        -0.001188      0.000525     -0.000126
     -4.24579     -3.35777      7.82164        -0.000286     -0.000139      0.000855
     -3.40393     -0.83826      7.89802        -0.000645      0.000064      0.000303
     -1.79231      0.17647      9.77801         0.000608     -0.000856      0.000109
     -1.80468      1.37992      2.45676         0.000059     -0.000046     -0.000899
     -1.78876      1.15081      7.33384        -0.000543      0.000366      0.000794
     -0.93516      1.82130      4.89408        -0.002132     -0.000522      0.000009
     -0.77560      3.50676      6.93734        -0.000017      0.000016     -0.000601
     -0.79362     -1.31430      7.78959        -0.000738      0.000030     -0.000998
     -0.57897     -1.02871     11.87368        -0.000889     -0.000541      0.000939
     -0.12109     -4.40137      4.70502         0.008878      0.003991     -0.004804
      0.64036     -3.50169      7.71125        -0.000368      0.000042     -0.000423
      0.78655      5.61607      6.63696        -0.001176      0.000831     -0.000018
      0.75935      1.12717      2.92468        -0.000644     -0.000485      0.001438
      0.86115     -1.82287      9.80907        -0.002239     -0.000375      0.000040
      0.84227      1.40294      6.87836        -0.000848     -0.000338     -0.001077
      1.42185     -4.96423      9.80113        -0.001555     -0.000217     -0.000273
      1.88621     -1.21499      7.46354        -0.000555      0.000191      0.000920
      1.80361     -0.40415      4.86542         0.001586     -0.000598      0.000378
     -2.12439      1.10398     12.19139         0.000034      0.000258     -0.000216
      2.03766     -1.32813     12.14595        -0.000368     -0.000440     -0.000695
     -1.80356      5.86736      7.25372        -0.001190     -0.000753      0.000319
      3.34992      1.15080      3.34511        -0.000407     -0.000383     -0.001442
      3.64904      0.88914      6.63590        -0.000374     -0.000236      0.001091
      4.47337      3.40396      6.93945        -0.000467     -0.000295      0.000335
     -4.66562     -1.82377      8.16485        -0.001163     -0.000026      0.000044
     -1.93085     -0.22777      8.19228        -0.000925     -0.000207      0.000090
     -1.91528     -0.27620     11.34520        -0.000760     -0.000187      0.000324
     -0.71525      5.03907      6.39004        -0.001578      0.000193     -0.000367
     -0.60683      1.92946      6.48593        -0.001753     -0.000097     -0.000402
     -0.56846      1.96570      3.31546        -0.001337     -0.000369      0.000567
      0.67495     -1.93106      8.20216        -0.001868     -0.000170     -0.000231
      0.70757     -1.92732     11.41190        -0.001667     -0.000561      0.000279
      0.81699     -5.01054      8.30130        -0.001128     -0.000021     -0.001114
      2.01784      0.22760      3.39285        -0.000406     -0.000808      0.000188
      4.87377      1.87646      6.46764        -0.001028     -0.000324      0.000002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90576789 eV

  ML energy  without entropy=     -320.90576789  ML energy(sigma->0) =     -320.90576789

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.94736613 E(eV): -.32090577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2194  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35127   -14.11581   -14.02518     0.73337    -0.50121    -0.84120
  in kB     -28.57809   -28.10922   -27.92874     1.46038    -0.99807    -1.67510
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.578     -28.109     -27.929       1.460      -0.998      -1.675
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07347      0.22598      6.51581        -0.000524     -0.000269      0.000813
      0.89171     -3.88038      4.82848         0.007166      0.001338     -0.001209
      2.08081     -3.17837      4.91360         0.007232      0.000692      0.002469
      1.85214     -2.02553      4.88747         0.001561      0.000204      0.000211
     -1.28712      3.44535      8.91653         0.002586      0.000102      0.001216
      2.56516     -3.41815      5.87320         0.000913      0.000423      0.001128
     -1.12960      5.14773      4.82993        -0.001178      0.000529     -0.000125
     -4.24580     -3.35778      7.82168        -0.000288     -0.000139      0.000854
     -3.40396     -0.83826      7.89804        -0.000639      0.000060      0.000296
     -1.79228      0.17643      9.77802         0.000600     -0.000857      0.000108
     -1.80468      1.37992      2.45671         0.000061     -0.000049     -0.000895
     -1.78880      1.15083      7.33388        -0.000537      0.000363      0.000791
     -0.93528      1.82128      4.89408        -0.002122     -0.000526      0.000010
     -0.77560      3.50676      6.93731        -0.000024      0.000016     -0.000602
     -0.79366     -1.31430      7.78954        -0.000731      0.000027     -0.000991
     -0.57902     -1.02874     11.87373        -0.000882     -0.000540      0.000933
     -0.12058     -4.40115      4.70476         0.008810      0.003976     -0.004778
      0.64033     -3.50168      7.71123        -0.000361      0.000042     -0.000422
      0.78648      5.61612      6.63695        -0.001167      0.000822     -0.000012
      0.75932      1.12714      2.92476        -0.000639     -0.000480      0.001430
      0.86103     -1.82289      9.80907        -0.002224     -0.000375      0.000040
      0.84222      1.40291      6.87830        -0.000841     -0.000332     -0.001072
      1.42176     -4.96425      9.80111        -0.001542     -0.000216     -0.000272
      1.88618     -1.21498      7.46359        -0.000550      0.000194      0.000915
      1.80370     -0.40418      4.86544         0.001577     -0.000592      0.000373
     -2.12439      1.10399     12.19138         0.000035      0.000252     -0.000215
      2.03764     -1.32816     12.14591        -0.000365     -0.000436     -0.000690
     -1.80363      5.86732      7.25374        -0.001181     -0.000748      0.000318
      3.34990      1.15078      3.34503        -0.000403     -0.000377     -0.001433
      3.64901      0.88912      6.63596        -0.000370     -0.000234      0.001084
      4.47334      3.40394      6.93947        -0.000460     -0.000294      0.000335
     -4.66566     -1.82377      8.16485        -0.001155     -0.000024      0.000044
     -1.93088     -0.22777      8.19228        -0.000919     -0.000212      0.000091
     -1.91530     -0.27620     11.34521        -0.000756     -0.000193      0.000325
     -0.71529      5.03908      6.39003        -0.001569      0.000193     -0.000362
     -0.60689      1.92945      6.48591        -0.001743     -0.000096     -0.000400
     -0.56850      1.96569      3.31547        -0.001330     -0.000371      0.000567
      0.67489     -1.93107      8.20215        -0.001851     -0.000170     -0.000229
      0.70751     -1.92734     11.41190        -0.001653     -0.000560      0.000277
      0.81695     -5.01054      8.30127        -0.001117     -0.000019     -0.001109
      2.01782      0.22757      3.39285        -0.000401     -0.000800      0.000190
      4.87373      1.87645      6.46764        -0.001016     -0.000324      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90579005 eV

  ML energy  without entropy=     -320.90579005  ML energy(sigma->0) =     -320.90579005

      MLFF:  cpu time      0.0100: real time      0.0212
     LOOP+:  cpu time      0.0100: real time      0.0212

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.94890317 E(eV): -.32090579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2195  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35119   -14.11556   -14.02586     0.73357    -0.50083    -0.84134
  in kB     -28.57794   -28.10873   -27.93011     1.46077    -0.99731    -1.67539
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.578     -28.109     -27.930       1.461      -0.997      -1.675
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07346      0.22596      6.51584        -0.000520     -0.000263      0.000810
      0.89225     -3.88029      4.82840         0.007111      0.001335     -0.001205
      2.08136     -3.17833      4.91379         0.007176      0.000691      0.002450
      1.85261     -2.02547      4.88753         0.001550      0.000204      0.000209
     -1.28634      3.44538      8.91689         0.002567      0.000102      0.001209
      2.56545     -3.41803      5.87354         0.000904      0.000421      0.001120
     -1.12967      5.14775      4.82992        -0.001168      0.000534     -0.000124
     -4.24581     -3.35778      7.82172        -0.000290     -0.000138      0.000854
     -3.40400     -0.83825      7.89806        -0.000632      0.000056      0.000288
     -1.79224      0.17639      9.77802         0.000592     -0.000858      0.000108
     -1.80467      1.37992      2.45666         0.000063     -0.000053     -0.000892
     -1.78883      1.15085      7.33392        -0.000532      0.000359      0.000789
     -0.93539      1.82125      4.89408        -0.002111     -0.000529      0.000010
     -0.77559      3.50676      6.93728        -0.000031      0.000015     -0.000603
     -0.79370     -1.31429      7.78948        -0.000724      0.000025     -0.000985
     -0.57907     -1.02876     11.87378        -0.000876     -0.000539      0.000927
     -0.12008     -4.40094      4.70450         0.008741      0.003961     -0.004753
      0.64031     -3.50168      7.71121        -0.000353      0.000042     -0.000421
      0.78642      5.61617      6.63694        -0.001158      0.000812     -0.000005
      0.75928      1.12711      2.92484        -0.000633     -0.000475      0.001422
      0.86090     -1.82290      9.80907        -0.002208     -0.000375      0.000040
      0.84217      1.40289      6.87825        -0.000834     -0.000325     -0.001067
      1.42167     -4.96426      9.80110        -0.001530     -0.000214     -0.000270
      1.88615     -1.21497      7.46364        -0.000545      0.000197      0.000910
      1.80379     -0.40422      4.86546         0.001568     -0.000586      0.000368
     -2.12439      1.10401     12.19137         0.000036      0.000247     -0.000215
      2.03762     -1.32818     12.14587        -0.000362     -0.000432     -0.000686
     -1.80369      5.86727      7.25375        -0.001172     -0.000742      0.000317
      3.34987      1.15076      3.34495        -0.000400     -0.000372     -0.001424
      3.64899      0.88911      6.63602        -0.000366     -0.000232      0.001076
      4.47331      3.40393      6.93948        -0.000453     -0.000294      0.000335
     -4.66570     -1.82377      8.16485        -0.001147     -0.000022      0.000045
     -1.93091     -0.22778      8.19228        -0.000912     -0.000216      0.000092
     -1.91532     -0.27620     11.34521        -0.000753     -0.000198      0.000325
     -0.71534      5.03909      6.39002        -0.001560      0.000192     -0.000358
     -0.60694      1.92945      6.48590        -0.001733     -0.000096     -0.000398
     -0.56854      1.96568      3.31549        -0.001323     -0.000373      0.000566
      0.67483     -1.93107      8.20215        -0.001835     -0.000170     -0.000226
      0.70746     -1.92735     11.41191        -0.001640     -0.000558      0.000275
      0.81692     -5.01054      8.30123        -0.001106     -0.000018     -0.001103
      2.01781      0.22754      3.39286        -0.000396     -0.000792      0.000193
      4.87370      1.87644      6.46764        -0.001005     -0.000323     -0.000001
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90581206 eV

  ML energy  without entropy=     -320.90581206  ML energy(sigma->0) =     -320.90581206

      MLFF:  cpu time      0.0115: real time      0.0122
     LOOP+:  cpu time      0.0115: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.95043993 E(eV): -.32090581E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2196  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35111   -14.11532   -14.02655     0.73377    -0.50045    -0.84148
  in kB     -28.57778   -28.10823   -27.93147     1.46117    -0.99656    -1.67567
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.577     -28.108     -27.931       1.461      -0.997      -1.676
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07344      0.22595      6.51586        -0.000516     -0.000256      0.000807
      0.89280     -3.88020      4.82831         0.007056      0.001332     -0.001202
      2.08191     -3.17828      4.91397         0.007121      0.000690      0.002432
      1.85308     -2.02542      4.88760         0.001538      0.000203      0.000207
     -1.28556      3.44541      8.91726         0.002548      0.000101      0.001201
      2.56573     -3.41791      5.87388         0.000896      0.000419      0.001112
     -1.12974      5.14778      4.82991        -0.001157      0.000538     -0.000123
     -4.24582     -3.35779      7.82177        -0.000292     -0.000138      0.000853
     -3.40404     -0.83824      7.89808        -0.000626      0.000053      0.000281
     -1.79220      0.17635      9.77803         0.000584     -0.000858      0.000107
     -1.80467      1.37992      2.45661         0.000065     -0.000057     -0.000888
     -1.78886      1.15088      7.33396        -0.000526      0.000356      0.000786
     -0.93551      1.82123      4.89408        -0.002101     -0.000532      0.000010
     -0.77559      3.50676      6.93725        -0.000038      0.000014     -0.000603
     -0.79375     -1.31429      7.78943        -0.000718      0.000023     -0.000979
     -0.57912     -1.02879     11.87383        -0.000870     -0.000538      0.000921
     -0.11957     -4.40073      4.70424         0.008673      0.003946     -0.004728
      0.64028     -3.50168      7.71119        -0.000346      0.000042     -0.000419
      0.78635      5.61622      6.63694        -0.001150      0.000802      0.000001
      0.75924      1.12709      2.92491        -0.000627     -0.000470      0.001414
      0.86078     -1.82292      9.80907        -0.002193     -0.000375      0.000039
      0.84213      1.40287      6.87819        -0.000826     -0.000319     -0.001062
      1.42158     -4.96427      9.80108        -0.001518     -0.000213     -0.000269
      1.88612     -1.21497      7.46369        -0.000541      0.000200      0.000905
      1.80387     -0.40425      4.86548         0.001559     -0.000579      0.000363
     -2.12439      1.10403     12.19136         0.000037      0.000242     -0.000214
      2.03760     -1.32821     12.14584        -0.000359     -0.000428     -0.000681
     -1.80376      5.86723      7.25377        -0.001163     -0.000736      0.000316
      3.34985      1.15073      3.34487        -0.000396     -0.000367     -0.001416
      3.64897      0.88909      6.63608        -0.000362     -0.000230      0.001068
      4.47328      3.40391      6.93950        -0.000446     -0.000293      0.000335
     -4.66574     -1.82377      8.16485        -0.001139     -0.000021      0.000046
     -1.93094     -0.22778      8.19228        -0.000905     -0.000221      0.000092
     -1.91535     -0.27620     11.34522        -0.000749     -0.000204      0.000325
     -0.71539      5.03909      6.39000        -0.001551      0.000192     -0.000354
     -0.60700      1.92945      6.48589        -0.001723     -0.000096     -0.000397
     -0.56859      1.96567      3.31551        -0.001316     -0.000374      0.000565
      0.67477     -1.93108      8.20214        -0.001819     -0.000170     -0.000224
      0.70740     -1.92737     11.41192        -0.001627     -0.000556      0.000274
      0.81688     -5.01054      8.30120        -0.001095     -0.000016     -0.001098
      2.01779      0.22751      3.39286        -0.000391     -0.000784      0.000195
      4.87366      1.87643      6.46764        -0.000994     -0.000323     -0.000002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90583391 eV

  ML energy  without entropy=     -320.90583391  ML energy(sigma->0) =     -320.90583391

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.95197644 E(eV): -.32090583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2197  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35103   -14.11507   -14.02723     0.73397    -0.50008    -0.84162
  in kB     -28.57761   -28.10773   -27.93282     1.46157    -0.99582    -1.67595
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.577     -28.108     -27.933       1.462      -0.996      -1.676
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07342      0.22594      6.51589        -0.000512     -0.000250      0.000805
      0.89334     -3.88011      4.82823         0.007002      0.001330     -0.001198
      2.08246     -3.17823      4.91416         0.007065      0.000689      0.002413
      1.85356     -2.02536      4.88767         0.001527      0.000203      0.000205
     -1.28477      3.44543      8.91762         0.002530      0.000101      0.001193
      2.56602     -3.41779      5.87422         0.000887      0.000418      0.001104
     -1.12980      5.14780      4.82990        -0.001147      0.000543     -0.000121
     -4.24584     -3.35780      7.82181        -0.000293     -0.000138      0.000852
     -3.40408     -0.83824      7.89810        -0.000620      0.000049      0.000274
     -1.79217      0.17630      9.77803         0.000576     -0.000859      0.000107
     -1.80467      1.37992      2.45657         0.000067     -0.000060     -0.000884
     -1.78889      1.15090      7.33400        -0.000521      0.000352      0.000784
     -0.93563      1.82120      4.89408        -0.002091     -0.000535      0.000011
     -0.77558      3.50676      6.93722        -0.000044      0.000013     -0.000604
     -0.79379     -1.31429      7.78937        -0.000711      0.000021     -0.000972
     -0.57917     -1.02882     11.87389        -0.000863     -0.000537      0.000915
     -0.11907     -4.40052      4.70398         0.008604      0.003931     -0.004702
      0.64026     -3.50168      7.71117        -0.000338      0.000043     -0.000418
      0.78628      5.61627      6.63693        -0.001141      0.000792      0.000007
      0.75921      1.12706      2.92499        -0.000621     -0.000465      0.001406
      0.86065     -1.82294      9.80907        -0.002177     -0.000375      0.000038
      0.84208      1.40285      6.87813        -0.000819     -0.000313     -0.001057
      1.42149     -4.96428      9.80107        -0.001506     -0.000212     -0.000268
      1.88608     -1.21496      7.46374        -0.000536      0.000202      0.000900
      1.80396     -0.40429      4.86550         0.001550     -0.000573      0.000359
     -2.12438      1.10404     12.19134         0.000038      0.000238     -0.000213
      2.03757     -1.32823     12.14580        -0.000356     -0.000424     -0.000677
     -1.80383      5.86719      7.25379        -0.001154     -0.000730      0.000316
      3.34983      1.15071      3.34479        -0.000393     -0.000362     -0.001407
      3.64895      0.88908      6.63615        -0.000358     -0.000227      0.001061
      4.47325      3.40390      6.93952        -0.000438     -0.000292      0.000335
     -4.66577     -1.82378      8.16485        -0.001131     -0.000019      0.000046
     -1.93097     -0.22779      8.19229        -0.000898     -0.000225      0.000092
     -1.91537     -0.27621     11.34523        -0.000745     -0.000209      0.000325
     -0.71544      5.03910      6.38999        -0.001542      0.000192     -0.000350
     -0.60705      1.92945      6.48588        -0.001712     -0.000096     -0.000394
     -0.56863      1.96566      3.31552        -0.001309     -0.000376      0.000565
      0.67470     -1.93108      8.20213        -0.001802     -0.000170     -0.000223
      0.70735     -1.92739     11.41193        -0.001614     -0.000555      0.000274
      0.81684     -5.01054      8.30116        -0.001084     -0.000016     -0.001092
      2.01778      0.22749      3.39287        -0.000385     -0.000775      0.000197
      4.87363      1.87643      6.46764        -0.000983     -0.000322     -0.000003
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90585559 eV

  ML energy  without entropy=     -320.90585559  ML energy(sigma->0) =     -320.90585559

      MLFF:  cpu time      0.0102: real time      0.0437
     LOOP+:  cpu time      0.0102: real time      0.0437

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.95351268 E(eV): -.32090586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2198  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35094   -14.11481   -14.02791     0.73417    -0.49970    -0.84177
  in kB     -28.57744   -28.10723   -27.93418     1.46198    -0.99507    -1.67623
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.577     -28.107     -27.934       1.462      -0.995      -1.676
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07340      0.22593      6.51592        -0.000508     -0.000243      0.000801
      0.89389     -3.88001      4.82814         0.006947      0.001327     -0.001194
      2.08301     -3.17818      4.91435         0.007010      0.000688      0.002395
      1.85403     -2.02530      4.88773         0.001516      0.000203      0.000203
     -1.28399      3.44546      8.91798         0.002511      0.000100      0.001186
      2.56631     -3.41766      5.87456         0.000879      0.000416      0.001096
     -1.12987      5.14782      4.82990        -0.001137      0.000547     -0.000119
     -4.24585     -3.35780      7.82185        -0.000295     -0.000139      0.000851
     -3.40412     -0.83823      7.89812        -0.000613      0.000046      0.000267
     -1.79213      0.17626      9.77804         0.000568     -0.000859      0.000107
     -1.80467      1.37992      2.45652         0.000069     -0.000064     -0.000881
     -1.78893      1.15092      7.33404        -0.000516      0.000348      0.000782
     -0.93574      1.82118      4.89408        -0.002080     -0.000538      0.000011
     -0.77558      3.50677      6.93719        -0.000051      0.000011     -0.000604
     -0.79383     -1.31428      7.78932        -0.000705      0.000019     -0.000966
     -0.57922     -1.02885     11.87394        -0.000856     -0.000537      0.000909
     -0.11856     -4.40030      4.70371         0.008535      0.003916     -0.004677
      0.64023     -3.50168      7.71114        -0.000330      0.000043     -0.000416
      0.78622      5.61632      6.63693        -0.001133      0.000782      0.000013
      0.75917      1.12703      2.92507        -0.000615     -0.000460      0.001398
      0.86053     -1.82296      9.80908        -0.002161     -0.000375      0.000037
      0.84203      1.40282      6.87807        -0.000812     -0.000307     -0.001052
      1.42141     -4.96430      9.80105        -0.001493     -0.000211     -0.000267
      1.88605     -1.21495      7.46379        -0.000532      0.000204      0.000896
      1.80405     -0.40432      4.86552         0.001541     -0.000567      0.000356
     -2.12438      1.10406     12.19133         0.000038      0.000233     -0.000211
      2.03755     -1.32826     12.14576        -0.000354     -0.000420     -0.000673
     -1.80389      5.86714      7.25380        -0.001146     -0.000724      0.000315
      3.34980      1.15068      3.34471        -0.000389     -0.000357     -0.001398
      3.64893      0.88907      6.63621        -0.000353     -0.000225      0.001053
      4.47322      3.40388      6.93954        -0.000431     -0.000291      0.000335
     -4.66581     -1.82378      8.16485        -0.001124     -0.000018      0.000046
     -1.93100     -0.22779      8.19229        -0.000890     -0.000229      0.000091
     -1.91540     -0.27621     11.34524        -0.000740     -0.000214      0.000326
     -0.71549      5.03910      6.38998        -0.001533      0.000193     -0.000347
     -0.60711      1.92944      6.48586        -0.001702     -0.000097     -0.000392
     -0.56867      1.96565      3.31554        -0.001303     -0.000377      0.000564
      0.67464     -1.93109      8.20212        -0.001786     -0.000170     -0.000221
      0.70730     -1.92740     11.41194        -0.001600     -0.000553      0.000273
      0.81680     -5.01054      8.30113        -0.001072     -0.000015     -0.001087
      2.01776      0.22746      3.39287        -0.000380     -0.000766      0.000197
      4.87359      1.87642      6.46765        -0.000973     -0.000322     -0.000004
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90587712 eV

  ML energy  without entropy=     -320.90587712  ML energy(sigma->0) =     -320.90587712

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.95504866 E(eV): -.32090588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2199  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35085   -14.11456   -14.02858     0.73438    -0.49933    -0.84191
  in kB     -28.57727   -28.10673   -27.93552     1.46239    -0.99433    -1.67651
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.577     -28.107     -27.935       1.462      -0.994      -1.677
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07338      0.22592      6.51594        -0.000504     -0.000237      0.000798
      0.89443     -3.87992      4.82806         0.006893      0.001324     -0.001190
      2.08356     -3.17814      4.91454         0.006955      0.000687      0.002376
      1.85450     -2.02525      4.88780         0.001504      0.000202      0.000201
     -1.28321      3.44549      8.91835         0.002493      0.000100      0.001178
      2.56659     -3.41754      5.87490         0.000870      0.000414      0.001088
     -1.12994      5.14784      4.82989        -0.001126      0.000551     -0.000118
     -4.24586     -3.35781      7.82190        -0.000297     -0.000139      0.000850
     -3.40415     -0.83822      7.89814        -0.000607      0.000042      0.000260
     -1.79210      0.17622      9.77804         0.000560     -0.000860      0.000107
     -1.80467      1.37992      2.45647         0.000071     -0.000067     -0.000877
     -1.78896      1.15094      7.33409        -0.000511      0.000344      0.000780
     -0.93586      1.82116      4.89408        -0.002070     -0.000540      0.000011
     -0.77557      3.50677      6.93716        -0.000058      0.000010     -0.000605
     -0.79387     -1.31428      7.78926        -0.000699      0.000017     -0.000959
     -0.57927     -1.02888     11.87399        -0.000849     -0.000536      0.000903
     -0.11806     -4.40009      4.70345         0.008467      0.003900     -0.004651
      0.64021     -3.50167      7.71112        -0.000323      0.000044     -0.000415
      0.78615      5.61637      6.63692        -0.001125      0.000772      0.000020
      0.75913      1.12700      2.92515        -0.000609     -0.000455      0.001390
      0.86040     -1.82298      9.80908        -0.002145     -0.000374      0.000037
      0.84198      1.40280      6.87801        -0.000806     -0.000300     -0.001047
      1.42132     -4.96431      9.80104        -0.001481     -0.000210     -0.000266
      1.88602     -1.21494      7.46384        -0.000528      0.000206      0.000891
      1.80413     -0.40436      4.86554         0.001532     -0.000562      0.000354
     -2.12438      1.10408     12.19132         0.000038      0.000229     -0.000210
      2.03753     -1.32828     12.14572        -0.000352     -0.000416     -0.000669
     -1.80396      5.86710      7.25382        -0.001138     -0.000717      0.000315
      3.34978      1.15066      3.34463        -0.000386     -0.000352     -0.001390
      3.64890      0.88905      6.63627        -0.000349     -0.000223      0.001045
      4.47320      3.40387      6.93955        -0.000424     -0.000290      0.000334
     -4.66585     -1.82378      8.16485        -0.001117     -0.000016      0.000047
     -1.93103     -0.22780      8.19229        -0.000882     -0.000234      0.000090
     -1.91542     -0.27621     11.34525        -0.000736     -0.000219      0.000326
     -0.71554      5.03911      6.38997        -0.001524      0.000193     -0.000343
     -0.60716      1.92944      6.48585        -0.001691     -0.000097     -0.000390
     -0.56871      1.96564      3.31556        -0.001296     -0.000377      0.000562
      0.67458     -1.93109      8.20212        -0.001769     -0.000169     -0.000220
      0.70724     -1.92742     11.41195        -0.001587     -0.000551      0.000273
      0.81677     -5.01054      8.30109        -0.001061     -0.000015     -0.001081
      2.01775      0.22743      3.39288        -0.000374     -0.000757      0.000197
      4.87356      1.87641      6.46765        -0.000962     -0.000322     -0.000005
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90589850 eV

  ML energy  without entropy=     -320.90589850  ML energy(sigma->0) =     -320.90589850

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.95658438 E(eV): -.32090590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2200  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35076   -14.11431   -14.02926     0.73459    -0.49896    -0.84204
  in kB     -28.57708   -28.10623   -27.93686     1.46280    -0.99359    -1.67679
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.577     -28.106     -27.937       1.463      -0.994      -1.677
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07337      0.22591      6.51597        -0.000500     -0.000231      0.000794
      0.89498     -3.87983      4.82797         0.006838      0.001320     -0.001186
      2.08411     -3.17809      4.91472         0.006900      0.000686      0.002357
      1.85497     -2.02519      4.88787         0.001493      0.000202      0.000200
     -1.28243      3.44552      8.91871         0.002474      0.000099      0.001170
      2.56688     -3.41742      5.87524         0.000861      0.000413      0.001080
     -1.13001      5.14787      4.82988        -0.001116      0.000555     -0.000116
     -4.24588     -3.35782      7.82194        -0.000299     -0.000140      0.000849
     -3.40419     -0.83822      7.89816        -0.000601      0.000039      0.000253
     -1.79206      0.17618      9.77805         0.000552     -0.000860      0.000108
     -1.80467      1.37992      2.45642         0.000073     -0.000070     -0.000873
     -1.78899      1.15096      7.33413        -0.000505      0.000340      0.000778
     -0.93597      1.82113      4.89408        -0.002060     -0.000543      0.000012
     -0.77557      3.50677      6.93713        -0.000064      0.000009     -0.000605
     -0.79392     -1.31428      7.78921        -0.000693      0.000016     -0.000952
     -0.57932     -1.02891     11.87404        -0.000842     -0.000536      0.000896
     -0.11756     -4.39987      4.70319         0.008399      0.003885     -0.004626
      0.64019     -3.50167      7.71110        -0.000315      0.000044     -0.000414
      0.78609      5.61642      6.63692        -0.001117      0.000762      0.000026
      0.75909      1.12697      2.92523        -0.000603     -0.000450      0.001381
      0.86028     -1.82300      9.80908        -0.002129     -0.000374      0.000036
      0.84193      1.40278      6.87796        -0.000799     -0.000294     -0.001041
      1.42123     -4.96432      9.80103        -0.001469     -0.000208     -0.000265
      1.88599     -1.21493      7.46389        -0.000524      0.000207      0.000887
      1.80422     -0.40439      4.86556         0.001523     -0.000556      0.000353
     -2.12438      1.10409     12.19131         0.000039      0.000226     -0.000208
      2.03751     -1.32831     12.14568        -0.000350     -0.000412     -0.000665
     -1.80403      5.86706      7.25384        -0.001129     -0.000711      0.000315
      3.34976      1.15064      3.34455        -0.000382     -0.000347     -0.001381
      3.64888      0.88904      6.63633        -0.000345     -0.000221      0.001037
      4.47317      3.40385      6.93957        -0.000416     -0.000290      0.000334
     -4.66588     -1.82378      8.16486        -0.001109     -0.000015      0.000047
     -1.93106     -0.22780      8.19230        -0.000874     -0.000237      0.000089
     -1.91544     -0.27622     11.34526        -0.000731     -0.000225      0.000326
     -0.71559      5.03911      6.38995        -0.001514      0.000193     -0.000340
     -0.60722      1.92944      6.48584        -0.001681     -0.000098     -0.000387
     -0.56875      1.96563      3.31557        -0.001290     -0.000378      0.000561
      0.67452     -1.93110      8.20211        -0.001753     -0.000168     -0.000219
      0.70719     -1.92744     11.41196        -0.001574     -0.000549      0.000272
      0.81673     -5.01055      8.30106        -0.001049     -0.000015     -0.001075
      2.01774      0.22741      3.39288        -0.000368     -0.000747      0.000195
      4.87353      1.87640      6.46765        -0.000952     -0.000321     -0.000006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90591971 eV

  ML energy  without entropy=     -320.90591971  ML energy(sigma->0) =     -320.90591971

      MLFF:  cpu time      0.0102: real time      0.0156
     LOOP+:  cpu time      0.0102: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.95811984 E(eV): -.32090592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2201  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35067   -14.11406   -14.02993     0.73480    -0.49859    -0.84218
  in kB     -28.57690   -28.10573   -27.93820     1.46322    -0.99285    -1.67706
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.577     -28.106     -27.938       1.463      -0.993      -1.677
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07335      0.22590      6.51599        -0.000496     -0.000224      0.000789
      0.89552     -3.87973      4.82788         0.006784      0.001317     -0.001181
      2.08466     -3.17804      4.91491         0.006846      0.000685      0.002339
      1.85545     -2.02513      4.88793         0.001482      0.000202      0.000198
     -1.28165      3.44555      8.91907         0.002456      0.000098      0.001163
      2.56716     -3.41729      5.87558         0.000853      0.000411      0.001072
     -1.13007      5.14789      4.82987        -0.001106      0.000559     -0.000114
     -4.24589     -3.35783      7.82199        -0.000300     -0.000140      0.000848
     -3.40423     -0.83821      7.89818        -0.000595      0.000035      0.000246
     -1.79203      0.17613      9.77806         0.000544     -0.000860      0.000108
     -1.80467      1.37992      2.45637         0.000075     -0.000074     -0.000869
     -1.78902      1.15098      7.33417        -0.000500      0.000335      0.000776
     -0.93609      1.82111      4.89408        -0.002049     -0.000546      0.000012
     -0.77557      3.50677      6.93710        -0.000070      0.000008     -0.000605
     -0.79396     -1.31427      7.78915        -0.000687      0.000014     -0.000945
     -0.57937     -1.02893     11.87409        -0.000836     -0.000535      0.000890
     -0.11705     -4.39966      4.70292         0.008331      0.003869     -0.004600
      0.64016     -3.50167      7.71108        -0.000307      0.000045     -0.000412
      0.78602      5.61647      6.63691        -0.001110      0.000752      0.000032
      0.75906      1.12694      2.92531        -0.000597     -0.000445      0.001373
      0.86015     -1.82302      9.80908        -0.002114     -0.000374      0.000036
      0.84188      1.40276      6.87790        -0.000792     -0.000288     -0.001036
      1.42114     -4.96433      9.80101        -0.001458     -0.000207     -0.000265
      1.88596     -1.21493      7.46394        -0.000520      0.000209      0.000882
      1.80431     -0.40442      4.86558         0.001513     -0.000551      0.000354
     -2.12438      1.10411     12.19130         0.000039      0.000222     -0.000206
      2.03749     -1.32833     12.14564        -0.000348     -0.000409     -0.000660
     -1.80410      5.86701      7.25385        -0.001121     -0.000704      0.000315
      3.34973      1.15061      3.34447        -0.000378     -0.000342     -0.001372
      3.64886      0.88903      6.63639        -0.000341     -0.000219      0.001030
      4.47314      3.40383      6.93959        -0.000409     -0.000289      0.000333
     -4.66592     -1.82378      8.16486        -0.001102     -0.000013      0.000047
     -1.93109     -0.22780      8.19230        -0.000866     -0.000241      0.000087
     -1.91547     -0.27622     11.34527        -0.000727     -0.000230      0.000326
     -0.71564      5.03912      6.38994        -0.001505      0.000194     -0.000336
     -0.60727      1.92943      6.48583        -0.001670     -0.000099     -0.000384
     -0.56880      1.96562      3.31559        -0.001283     -0.000378      0.000560
      0.67446     -1.93110      8.20210        -0.001737     -0.000166     -0.000218
      0.70713     -1.92745     11.41196        -0.001560     -0.000547      0.000271
      0.81669     -5.01055      8.30102        -0.001037     -0.000016     -0.001069
      2.01772      0.22738      3.39289        -0.000362     -0.000738      0.000193
      4.87349      1.87639      6.46765        -0.000942     -0.000321     -0.000006
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90594076 eV

  ML energy  without entropy=     -320.90594076  ML energy(sigma->0) =     -320.90594076

      MLFF:  cpu time      0.0102: real time      0.0154
     LOOP+:  cpu time      0.0102: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.95965503 E(eV): -.32090594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2202  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35057   -14.11380   -14.03060     0.73501    -0.49821    -0.84232
  in kB     -28.57670   -28.10522   -27.93954     1.46365    -0.99211    -1.67734
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.576     -28.105     -27.939       1.464      -0.992      -1.677
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07333      0.22589      6.51602        -0.000491     -0.000218      0.000785
      0.89607     -3.87964      4.82780         0.006729      0.001313     -0.001177
      2.08521     -3.17799      4.91510         0.006792      0.000684      0.002320
      1.85592     -2.02508      4.88800         0.001471      0.000202      0.000196
     -1.28087      3.44558      8.91944         0.002438      0.000098      0.001155
      2.56744     -3.41717      5.87592         0.000844      0.000410      0.001064
     -1.13014      5.14792      4.82987        -0.001095      0.000563     -0.000113
     -4.24590     -3.35783      7.82203        -0.000302     -0.000141      0.000847
     -3.40426     -0.83821      7.89820        -0.000590      0.000032      0.000239
     -1.79199      0.17609      9.77806         0.000536     -0.000860      0.000109
     -1.80467      1.37992      2.45632         0.000077     -0.000077     -0.000865
     -1.78905      1.15101      7.33421        -0.000495      0.000331      0.000774
     -0.93621      1.82108      4.89408        -0.002039     -0.000548      0.000013
     -0.77556      3.50677      6.93707        -0.000076      0.000008     -0.000605
     -0.79400     -1.31427      7.78910        -0.000680      0.000012     -0.000938
     -0.57942     -1.02896     11.87415        -0.000829     -0.000534      0.000884
     -0.11655     -4.39944      4.70266         0.008263      0.003853     -0.004574
      0.64014     -3.50167      7.71105        -0.000300      0.000045     -0.000411
      0.78595      5.61652      6.63691        -0.001102      0.000742      0.000037
      0.75902      1.12692      2.92538        -0.000591     -0.000440      0.001364
      0.86003     -1.82304      9.80908        -0.002098     -0.000373      0.000037
      0.84184      1.40273      6.87784        -0.000785     -0.000281     -0.001031
      1.42105     -4.96434      9.80100        -0.001446     -0.000206     -0.000264
      1.88593     -1.21492      7.46399        -0.000516      0.000210      0.000878
      1.80440     -0.40446      4.86560         0.001504     -0.000545      0.000355
     -2.12438      1.10412     12.19128         0.000038      0.000219     -0.000205
      2.03747     -1.32836     12.14560        -0.000345     -0.000405     -0.000656
     -1.80416      5.86697      7.25387        -0.001113     -0.000698      0.000315
      3.34971      1.15059      3.34438        -0.000374     -0.000337     -0.001364
      3.64884      0.88901      6.63645        -0.000338     -0.000217      0.001022
      4.47311      3.40382      6.93961        -0.000402     -0.000288      0.000333
     -4.66596     -1.82378      8.16486        -0.001095     -0.000012      0.000046
     -1.93112     -0.22781      8.19230        -0.000858     -0.000245      0.000085
     -1.91549     -0.27622     11.34528        -0.000722     -0.000234      0.000326
     -0.71569      5.03913      6.38993        -0.001495      0.000194     -0.000332
     -0.60733      1.92943      6.48581        -0.001660     -0.000101     -0.000381
     -0.56884      1.96561      3.31561        -0.001276     -0.000379      0.000558
      0.67440     -1.93111      8.20209        -0.001721     -0.000165     -0.000218
      0.70708     -1.92747     11.41197        -0.001547     -0.000545      0.000270
      0.81665     -5.01055      8.30099        -0.001026     -0.000016     -0.001063
      2.01771      0.22735      3.39289        -0.000356     -0.000728      0.000191
      4.87346      1.87638      6.46765        -0.000932     -0.000320     -0.000007
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90596166 eV

  ML energy  without entropy=     -320.90596166  ML energy(sigma->0) =     -320.90596166

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.96118997 E(eV): -.32090596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2203  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35047   -14.11355   -14.03127     0.73523    -0.49784    -0.84246
  in kB     -28.57649   -28.10471   -27.94087     1.46408    -0.99137    -1.67761
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.576     -28.105     -27.941       1.464      -0.991      -1.678
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07331      0.22588      6.51605        -0.000487     -0.000212      0.000780
      0.89661     -3.87954      4.82771         0.006675      0.001310     -0.001173
      2.08576     -3.17794      4.91529         0.006738      0.000682      0.002302
      1.85639     -2.02502      4.88807         0.001460      0.000202      0.000194
     -1.28009      3.44561      8.91980         0.002419      0.000097      0.001147
      2.56773     -3.41704      5.87626         0.000836      0.000408      0.001057
     -1.13021      5.14794      4.82986        -0.001085      0.000567     -0.000112
     -4.24592     -3.35784      7.82208        -0.000303     -0.000141      0.000846
     -3.40430     -0.83820      7.89822        -0.000584      0.000028      0.000232
     -1.79196      0.17604      9.77807         0.000528     -0.000860      0.000109
     -1.80466      1.37992      2.45627         0.000079     -0.000080     -0.000861
     -1.78909      1.15103      7.33426        -0.000489      0.000327      0.000772
     -0.93632      1.82105      4.89408        -0.002028     -0.000551      0.000013
     -0.77556      3.50677      6.93704        -0.000083      0.000007     -0.000605
     -0.79404     -1.31427      7.78904        -0.000674      0.000010     -0.000930
     -0.57947     -1.02899     11.87420        -0.000823     -0.000533      0.000877
     -0.11605     -4.39922      4.70239         0.008195      0.003837     -0.004549
      0.64011     -3.50166      7.71103        -0.000292      0.000044     -0.000410
      0.78589      5.61657      6.63691        -0.001093      0.000733      0.000043
      0.75898      1.12689      2.92546        -0.000586     -0.000434      0.001356
      0.85990     -1.82306      9.80908        -0.002082     -0.000373      0.000037
      0.84179      1.40271      6.87778        -0.000778     -0.000275     -0.001026
      1.42097     -4.96436      9.80098        -0.001434     -0.000205     -0.000263
      1.88589     -1.21491      7.46404        -0.000512      0.000211      0.000873
      1.80449     -0.40449      4.86562         0.001495     -0.000540      0.000356
     -2.12437      1.10414     12.19127         0.000038      0.000215     -0.000203
      2.03745     -1.32838     12.14557        -0.000343     -0.000401     -0.000651
     -1.80423      5.86693      7.25389        -0.001105     -0.000691      0.000315
      3.34969      1.15057      3.34430        -0.000370     -0.000332     -0.001355
      3.64882      0.88900      6.63651        -0.000334     -0.000216      0.001014
      4.47308      3.40380      6.93962        -0.000394     -0.000287      0.000332
     -4.66600     -1.82378      8.16486        -0.001088     -0.000011      0.000046
     -1.93115     -0.22781      8.19230        -0.000850     -0.000248      0.000083
     -1.91552     -0.27623     11.34529        -0.000717     -0.000239      0.000327
     -0.71574      5.03913      6.38992        -0.001485      0.000194     -0.000328
     -0.60738      1.92943      6.48580        -0.001650     -0.000103     -0.000378
     -0.56888      1.96560      3.31563        -0.001270     -0.000380      0.000556
      0.67434     -1.93111      8.20209        -0.001705     -0.000163     -0.000217
      0.70703     -1.92749     11.41198        -0.001534     -0.000543      0.000269
      0.81662     -5.01055      8.30095        -0.001014     -0.000017     -0.001058
      2.01770      0.22732      3.39290        -0.000350     -0.000718      0.000189
      4.87342      1.87637      6.46765        -0.000921     -0.000319     -0.000008
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90598241 eV

  ML energy  without entropy=     -320.90598241  ML energy(sigma->0) =     -320.90598241

      MLFF:  cpu time      0.0102: real time      0.0200
     LOOP+:  cpu time      0.0102: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.96272465 E(eV): -.32090598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2204  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35036   -14.11329   -14.03194     0.73544    -0.49747    -0.84259
  in kB     -28.57628   -28.10421   -27.94220     1.46451    -0.99064    -1.67788
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.576     -28.104     -27.942       1.465      -0.991      -1.678
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07329      0.22587      6.51607        -0.000483     -0.000206      0.000775
      0.89716     -3.87945      4.82762         0.006621      0.001306     -0.001168
      2.08630     -3.17789      4.91547         0.006684      0.000681      0.002283
      1.85686     -2.02496      4.88813         0.001449      0.000201      0.000192
     -1.27931      3.44564      8.92017         0.002401      0.000097      0.001140
      2.56801     -3.41692      5.87660         0.000827      0.000406      0.001049
     -1.13028      5.14797      4.82985        -0.001075      0.000571     -0.000111
     -4.24593     -3.35785      7.82212        -0.000305     -0.000141      0.000845
     -3.40434     -0.83820      7.89824        -0.000579      0.000025      0.000225
     -1.79192      0.17600      9.77807         0.000520     -0.000860      0.000110
     -1.80466      1.37992      2.45622         0.000081     -0.000083     -0.000858
     -1.78912      1.15105      7.33430        -0.000484      0.000323      0.000770
     -0.93644      1.82103      4.89408        -0.002017     -0.000553      0.000014
     -0.77556      3.50677      6.93701        -0.000089      0.000007     -0.000605
     -0.79408     -1.31426      7.78899        -0.000667      0.000008     -0.000923
     -0.57952     -1.02902     11.87425        -0.000817     -0.000532      0.000871
     -0.11555     -4.39901      4.70213         0.008127      0.003820     -0.004523
      0.64009     -3.50166      7.71101        -0.000285      0.000044     -0.000408
      0.78582      5.61662      6.63690        -0.001085      0.000723      0.000049
      0.75895      1.12686      2.92554        -0.000580     -0.000429      0.001347
      0.85978     -1.82308      9.80909        -0.002066     -0.000372      0.000038
      0.84174      1.40269      6.87772        -0.000771     -0.000269     -0.001020
      1.42088     -4.96437      9.80097        -0.001422     -0.000203     -0.000262
      1.88586     -1.21490      7.46409        -0.000507      0.000212      0.000868
      1.80457     -0.40453      4.86564         0.001486     -0.000534      0.000357
     -2.12437      1.10416     12.19126         0.000039      0.000211     -0.000202
      2.03743     -1.32841     12.14553        -0.000340     -0.000397     -0.000646
     -1.80430      5.86689      7.25390        -0.001097     -0.000685      0.000315
      3.34966      1.15054      3.34422        -0.000367     -0.000327     -0.001347
      3.64879      0.88899      6.63657        -0.000331     -0.000214      0.001006
      4.47305      3.40379      6.93964        -0.000387     -0.000286      0.000331
     -4.66603     -1.82379      8.16486        -0.001081     -0.000010      0.000046
     -1.93118     -0.22782      8.19231        -0.000842     -0.000251      0.000082
     -1.91554     -0.27623     11.34530        -0.000713     -0.000244      0.000327
     -0.71579      5.03914      6.38991        -0.001476      0.000194     -0.000324
     -0.60744      1.92943      6.48579        -0.001641     -0.000104     -0.000375
     -0.56892      1.96559      3.31564        -0.001263     -0.000381      0.000554
      0.67428     -1.93112      8.20208        -0.001689     -0.000161     -0.000216
      0.70697     -1.92750     11.41199        -0.001520     -0.000542      0.000267
      0.81658     -5.01055      8.30092        -0.001003     -0.000017     -0.001052
      2.01768      0.22730      3.39290        -0.000345     -0.000709      0.000187
      4.87339      1.87636      6.46765        -0.000911     -0.000319     -0.000009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90600299 eV

  ML energy  without entropy=     -320.90600299  ML energy(sigma->0) =     -320.90600299

      MLFF:  cpu time      0.0108: real time      0.0131
     LOOP+:  cpu time      0.0108: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.96425906 E(eV): -.32090600E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2205  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35025   -14.11304   -14.03261     0.73567    -0.49710    -0.84273
  in kB     -28.57605   -28.10370   -27.94353     1.46495    -0.98990    -1.67815
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.576     -28.104     -27.943       1.465      -0.990      -1.678
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07328      0.22586      6.51610        -0.000479     -0.000200      0.000770
      0.89770     -3.87935      4.82753         0.006568      0.001303     -0.001163
      2.08685     -3.17784      4.91566         0.006630      0.000679      0.002265
      1.85733     -2.02490      4.88820         0.001438      0.000201      0.000190
     -1.27853      3.44567      8.92053         0.002383      0.000096      0.001132
      2.56829     -3.41679      5.87694         0.000819      0.000404      0.001041
     -1.13034      5.14799      4.82984        -0.001064      0.000575     -0.000110
     -4.24595     -3.35785      7.82217        -0.000307     -0.000141      0.000844
     -3.40438     -0.83819      7.89826        -0.000573      0.000021      0.000218
     -1.79188      0.17595      9.77808         0.000512     -0.000860      0.000110
     -1.80466      1.37992      2.45618         0.000082     -0.000086     -0.000854
     -1.78915      1.15107      7.33434        -0.000478      0.000319      0.000768
     -0.93656      1.82100      4.89408        -0.002007     -0.000556      0.000014
     -0.77556      3.50677      6.93697        -0.000095      0.000006     -0.000605
     -0.79413     -1.31426      7.78893        -0.000660      0.000006     -0.000916
     -0.57957     -1.02905     11.87430        -0.000811     -0.000531      0.000864
     -0.11504     -4.39879      4.70186         0.008060      0.003804     -0.004497
      0.64007     -3.50166      7.71099        -0.000277      0.000044     -0.000407
      0.78575      5.61667      6.63690        -0.001076      0.000714      0.000055
      0.75891      1.12683      2.92562        -0.000575     -0.000423      0.001338
      0.85965     -1.82310      9.80909        -0.002050     -0.000372      0.000039
      0.84169      1.40267      6.87766        -0.000764     -0.000262     -0.001015
      1.42079     -4.96438      9.80095        -0.001411     -0.000202     -0.000261
      1.88583     -1.21489      7.46414        -0.000503      0.000214      0.000864
      1.80466     -0.40456      4.86566         0.001477     -0.000528      0.000357
     -2.12437      1.10417     12.19125         0.000039      0.000207     -0.000200
      2.03740     -1.32843     12.14549        -0.000337     -0.000393     -0.000641
     -1.80436      5.86684      7.25392        -0.001089     -0.000679      0.000315
      3.34964      1.15052      3.34414        -0.000363     -0.000322     -0.001338
      3.64877      0.88897      6.63664        -0.000327     -0.000212      0.000998
      4.47302      3.40377      6.93966        -0.000380     -0.000285      0.000330
     -4.66607     -1.82379      8.16486        -0.001074     -0.000009      0.000045
     -1.93121     -0.22783      8.19231        -0.000835     -0.000254      0.000080
     -1.91556     -0.27624     11.34531        -0.000708     -0.000248      0.000328
     -0.71584      5.03914      6.38989        -0.001466      0.000193     -0.000320
     -0.60749      1.92942      6.48578        -0.001632     -0.000106     -0.000372
     -0.56896      1.96558      3.31566        -0.001256     -0.000381      0.000553
      0.67422     -1.93112      8.20207        -0.001674     -0.000160     -0.000215
      0.70692     -1.92752     11.41200        -0.001507     -0.000540      0.000266
      0.81654     -5.01055      8.30088        -0.000991     -0.000017     -0.001046
      2.01767      0.22727      3.39291        -0.000339     -0.000699      0.000185
      4.87335      1.87635      6.46765        -0.000901     -0.000318     -0.000010
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90602342 eV

  ML energy  without entropy=     -320.90602342  ML energy(sigma->0) =     -320.90602342

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.96579322 E(eV): -.32090602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2206  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35013   -14.11278   -14.03328     0.73589    -0.49674    -0.84286
  in kB     -28.57582   -28.10319   -27.94486     1.46539    -0.98916    -1.67841
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.575     -28.103     -27.945       1.465      -0.989      -1.678
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07326      0.22584      6.51613        -0.000475     -0.000195      0.000765
      0.89824     -3.87926      4.82745         0.006514      0.001299     -0.001158
      2.08740     -3.17779      4.91585         0.006576      0.000678      0.002247
      1.85780     -2.02484      4.88826         0.001426      0.000201      0.000188
     -1.27775      3.44570      8.92090         0.002365      0.000096      0.001124
      2.56857     -3.41667      5.87728         0.000811      0.000403      0.001033
     -1.13041      5.14802      4.82984        -0.001054      0.000579     -0.000109
     -4.24596     -3.35786      7.82221        -0.000308     -0.000141      0.000843
     -3.40441     -0.83819      7.89828        -0.000567      0.000018      0.000211
     -1.79185      0.17591      9.77808         0.000504     -0.000860      0.000110
     -1.80466      1.37992      2.45613         0.000084     -0.000089     -0.000850
     -1.78918      1.15109      7.33438        -0.000472      0.000315      0.000765
     -0.93668      1.82097      4.89408        -0.001996     -0.000558      0.000015
     -0.77555      3.50677      6.93694        -0.000100      0.000006     -0.000605
     -0.79417     -1.31426      7.78887        -0.000653      0.000004     -0.000909
     -0.57962     -1.02908     11.87435        -0.000805     -0.000529      0.000858
     -0.11454     -4.39857      4.70160         0.007992      0.003787     -0.004471
      0.64005     -3.50166      7.71096        -0.000270      0.000043     -0.000405
      0.78569      5.61672      6.63690        -0.001068      0.000705      0.000061
      0.75887      1.12681      2.92570        -0.000570     -0.000417      0.001330
      0.85953     -1.82312      9.80909        -0.002034     -0.000371      0.000039
      0.84164      1.40265      6.87760        -0.000757     -0.000256     -0.001009
      1.42070     -4.96439      9.80094        -0.001399     -0.000201     -0.000259
      1.88580     -1.21488      7.46419        -0.000498      0.000215      0.000858
      1.80475     -0.40459      4.86568         0.001468     -0.000522      0.000357
     -2.12437      1.10419     12.19124         0.000039      0.000203     -0.000199
      2.03738     -1.32846     12.14545        -0.000333     -0.000389     -0.000636
     -1.80443      5.86680      7.25394        -0.001081     -0.000673      0.000314
      3.34962      1.15050      3.34406        -0.000359     -0.000318     -0.001330
      3.64875      0.88896      6.63670        -0.000324     -0.000210      0.000991
      4.47300      3.40376      6.93968        -0.000372     -0.000284      0.000329
     -4.66611     -1.82379      8.16486        -0.001067     -0.000008      0.000045
     -1.93124     -0.22783      8.19231        -0.000828     -0.000258      0.000079
     -1.91559     -0.27624     11.34532        -0.000704     -0.000252      0.000329
     -0.71589      5.03915      6.38988        -0.001456      0.000193     -0.000316
     -0.60755      1.92942      6.48576        -0.001623     -0.000107     -0.000370
     -0.56901      1.96557      3.31568        -0.001249     -0.000382      0.000551
      0.67416     -1.93113      8.20206        -0.001659     -0.000158     -0.000213
      0.70687     -1.92754     11.41201        -0.001494     -0.000539      0.000264
      0.81651     -5.01055      8.30085        -0.000980     -0.000017     -0.001040
      2.01765      0.22725      3.39291        -0.000334     -0.000690      0.000185
      4.87332      1.87634      6.46765        -0.000890     -0.000318     -0.000011
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90604369 eV

  ML energy  without entropy=     -320.90604369  ML energy(sigma->0) =     -320.90604369

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.96732712 E(eV): -.32090604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2207  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35001   -14.11253   -14.03394     0.73611    -0.49637    -0.84299
  in kB     -28.57558   -28.10268   -27.94619     1.46584    -0.98843    -1.67868
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.575     -28.103     -27.946       1.466      -0.988      -1.679
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07324      0.22583      6.51616        -0.000470     -0.000189      0.000761
      0.89878     -3.87916      4.82736         0.006460      0.001296     -0.001153
      2.08794     -3.17774      4.91603         0.006522      0.000676      0.002229
      1.85827     -2.02479      4.88833         0.001415      0.000201      0.000186
     -1.27697      3.44573      8.92126         0.002347      0.000095      0.001117
      2.56885     -3.41654      5.87762         0.000802      0.000401      0.001026
     -1.13048      5.14805      4.82983        -0.001044      0.000582     -0.000108
     -4.24598     -3.35787      7.82226        -0.000310     -0.000140      0.000842
     -3.40445     -0.83818      7.89830        -0.000562      0.000014      0.000204
     -1.79182      0.17586      9.77809         0.000496     -0.000860      0.000110
     -1.80465      1.37992      2.45608         0.000085     -0.000092     -0.000847
     -1.78921      1.15111      7.33443        -0.000466      0.000311      0.000762
     -0.93680      1.82095      4.89408        -0.001985     -0.000560      0.000015
     -0.77555      3.50678      6.93691        -0.000106      0.000006     -0.000605
     -0.79421     -1.31426      7.78882        -0.000646      0.000002     -0.000902
     -0.57967     -1.02911     11.87441        -0.000799     -0.000528      0.000851
     -0.11404     -4.39835      4.70133         0.007926      0.003770     -0.004445
      0.64002     -3.50165      7.71094        -0.000263      0.000042     -0.000404
      0.78562      5.61676      6.63689        -0.001059      0.000696      0.000066
      0.75884      1.12678      2.92578        -0.000565     -0.000412      0.001321
      0.85940     -1.82314      9.80909        -0.002018     -0.000370      0.000040
      0.84160      1.40263      6.87754        -0.000750     -0.000250     -0.001003
      1.42061     -4.96441      9.80092        -0.001388     -0.000199     -0.000258
      1.88577     -1.21487      7.46424        -0.000493      0.000217      0.000853
      1.80484     -0.40463      4.86570         0.001459     -0.000516      0.000355
     -2.12437      1.10420     12.19122         0.000039      0.000199     -0.000198
      2.03736     -1.32848     12.14541        -0.000330     -0.000385     -0.000631
     -1.80450      5.86676      7.25395        -0.001074     -0.000668      0.000314
      3.34960      1.15048      3.34398        -0.000355     -0.000313     -0.001321
      3.64873      0.88895      6.63676        -0.000321     -0.000209      0.000983
      4.47297      3.40374      6.93970        -0.000365     -0.000284      0.000328
     -4.66614     -1.82379      8.16486        -0.001059     -0.000007      0.000045
     -1.93127     -0.22784      8.19232        -0.000821     -0.000261      0.000078
     -1.91561     -0.27625     11.34533        -0.000699     -0.000257      0.000329
     -0.71594      5.03916      6.38987        -0.001447      0.000192     -0.000312
     -0.60760      1.92942      6.48575        -0.001614     -0.000109     -0.000367
     -0.56905      1.96556      3.31570        -0.001242     -0.000383      0.000549
      0.67410     -1.93113      8.20206        -0.001643     -0.000157     -0.000211
      0.70681     -1.92756     11.41202        -0.001480     -0.000537      0.000262
      0.81647     -5.01055      8.30081        -0.000968     -0.000017     -0.001034
      2.01764      0.22722      3.39292        -0.000329     -0.000681      0.000185
      4.87329      1.87633      6.46765        -0.000880     -0.000317     -0.000012
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90606381 eV

  ML energy  without entropy=     -320.90606381  ML energy(sigma->0) =     -320.90606381

      MLFF:  cpu time      0.0102: real time      0.0149
     LOOP+:  cpu time      0.0102: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.96886076 E(eV): -.32090606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2208  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34988   -14.11227   -14.03461     0.73634    -0.49600    -0.84313
  in kB     -28.57533   -28.10217   -27.94752     1.46629    -0.98770    -1.67894
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.575     -28.102     -27.947       1.466      -0.988      -1.679
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07322      0.22582      6.51618        -0.000466     -0.000183      0.000756
      0.89933     -3.87906      4.82727         0.006406      0.001292     -0.001149
      2.08849     -3.17769      4.91622         0.006469      0.000675      0.002211
      1.85875     -2.02473      4.88839         0.001404      0.000201      0.000184
     -1.27619      3.44576      8.92163         0.002329      0.000095      0.001109
      2.56913     -3.41642      5.87796         0.000794      0.000399      0.001018
     -1.13055      5.14807      4.82982        -0.001034      0.000586     -0.000107
     -4.24599     -3.35788      7.82230        -0.000312     -0.000140      0.000840
     -3.40449     -0.83818      7.89831        -0.000556      0.000011      0.000197
     -1.79178      0.17582      9.77810         0.000488     -0.000860      0.000110
     -1.80465      1.37992      2.45603         0.000087     -0.000095     -0.000843
     -1.78924      1.15113      7.33447        -0.000460      0.000308      0.000760
     -0.93691      1.82092      4.89408        -0.001974     -0.000563      0.000016
     -0.77555      3.50678      6.93688        -0.000112      0.000005     -0.000604
     -0.79425     -1.31425      7.78876        -0.000640      0.000000     -0.000895
     -0.57972     -1.02914     11.87446        -0.000793     -0.000527      0.000845
     -0.11354     -4.39813      4.70106         0.007859      0.003754     -0.004419
      0.64000     -3.50165      7.71092        -0.000256      0.000042     -0.000402
      0.78556      5.61681      6.63689        -0.001050      0.000687      0.000072
      0.75880      1.12675      2.92586        -0.000559     -0.000406      0.001313
      0.85928     -1.82316      9.80909        -0.002002     -0.000370      0.000040
      0.84155      1.40261      6.87748        -0.000744     -0.000243     -0.000997
      1.42053     -4.96442      9.80091        -0.001377     -0.000198     -0.000256
      1.88574     -1.21486      7.46429        -0.000489      0.000219      0.000848
      1.80493     -0.40466      4.86572         0.001451     -0.000510      0.000352
     -2.12437      1.10422     12.19121         0.000040      0.000194     -0.000197
      2.03734     -1.32851     12.14537        -0.000328     -0.000381     -0.000626
     -1.80456      5.86671      7.25397        -0.001066     -0.000662      0.000313
      3.34957      1.15045      3.34390        -0.000352     -0.000308     -0.001313
      3.64871      0.88893      6.63682        -0.000317     -0.000207      0.000976
      4.47294      3.40372      6.93971        -0.000358     -0.000283      0.000328
     -4.66618     -1.82379      8.16486        -0.001052     -0.000006      0.000044
     -1.93130     -0.22784      8.19232        -0.000815     -0.000264      0.000078
     -1.91564     -0.27625     11.34534        -0.000695     -0.000260      0.000330
     -0.71599      5.03916      6.38986        -0.001437      0.000191     -0.000308
     -0.60766      1.92941      6.48574        -0.001605     -0.000110     -0.000364
     -0.56909      1.96555      3.31571        -0.001235     -0.000384      0.000548
      0.67404     -1.93114      8.20205        -0.001628     -0.000156     -0.000209
      0.70676     -1.92757     11.41203        -0.001467     -0.000536      0.000260
      0.81643     -5.01055      8.30078        -0.000957     -0.000017     -0.001027
      2.01763      0.22719      3.39293        -0.000325     -0.000673      0.000186
      4.87325      1.87632      6.46765        -0.000870     -0.000317     -0.000013
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90608377 eV

  ML energy  without entropy=     -320.90608377  ML energy(sigma->0) =     -320.90608377

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.97039415 E(eV): -.32090608E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2209  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34975   -14.11202   -14.03528     0.73657    -0.49563    -0.84326
  in kB     -28.57507   -28.10166   -27.94885     1.46675    -0.98696    -1.67920
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.575     -28.102     -27.949       1.467      -0.987      -1.679
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07321      0.22582      6.51621        -0.000462     -0.000178      0.000752
      0.89987     -3.87897      4.82718         0.006352      0.001289     -0.001144
      2.08904     -3.17764      4.91641         0.006415      0.000674      0.002193
      1.85922     -2.02467      4.88846         0.001393      0.000200      0.000182
     -1.27541      3.44579      8.92199         0.002311      0.000095      0.001102
      2.56941     -3.41629      5.87830         0.000786      0.000397      0.001010
     -1.13061      5.14810      4.82982        -0.001024      0.000589     -0.000106
     -4.24601     -3.35788      7.82235        -0.000313     -0.000140      0.000839
     -3.40452     -0.83817      7.89833        -0.000549      0.000008      0.000190
     -1.79175      0.17577      9.77810         0.000480     -0.000860      0.000109
     -1.80465      1.37991      2.45598         0.000088     -0.000097     -0.000839
     -1.78927      1.15115      7.33452        -0.000454      0.000304      0.000757
     -0.93703      1.82089      4.89408        -0.001962     -0.000565      0.000016
     -0.77555      3.50678      6.93684        -0.000117      0.000005     -0.000604
     -0.79429     -1.31425      7.78871        -0.000633     -0.000002     -0.000889
     -0.57977     -1.02917     11.87451        -0.000787     -0.000525      0.000839
     -0.11304     -4.39791      4.70080         0.007793      0.003737     -0.004393
      0.63998     -3.50165      7.71089        -0.000249      0.000042     -0.000401
      0.78549      5.61686      6.63689        -0.001042      0.000678      0.000078
      0.75877      1.12672      2.92594        -0.000554     -0.000401      0.001304
      0.85915     -1.82318      9.80910        -0.001986     -0.000369      0.000039
      0.84150      1.40259      6.87742        -0.000737     -0.000237     -0.000991
      1.42044     -4.96443      9.80089        -0.001365     -0.000196     -0.000254
      1.88570     -1.21485      7.46434        -0.000484      0.000220      0.000843
      1.80501     -0.40470      4.86574         0.001442     -0.000503      0.000349
     -2.12436      1.10423     12.19120         0.000041      0.000190     -0.000197
      2.03732     -1.32853     12.14533        -0.000325     -0.000377     -0.000621
     -1.80463      5.86667      7.25399        -0.001058     -0.000657      0.000312
      3.34955      1.15043      3.34382        -0.000348     -0.000303     -0.001305
      3.64869      0.88892      6.63688        -0.000314     -0.000205      0.000968
      4.47291      3.40371      6.93973        -0.000351     -0.000282      0.000327
     -4.66622     -1.82379      8.16487        -0.001045     -0.000005      0.000044
     -1.93133     -0.22785      8.19232        -0.000810     -0.000267      0.000078
     -1.91566     -0.27626     11.34535        -0.000691     -0.000264      0.000331
     -0.71604      5.03917      6.38985        -0.001428      0.000190     -0.000304
     -0.60771      1.92941      6.48573        -0.001596     -0.000111     -0.000362
     -0.56913      1.96553      3.31573        -0.001228     -0.000385      0.000546
      0.67398     -1.93115      8.20204        -0.001612     -0.000156     -0.000206
      0.70671     -1.92759     11.41203        -0.001454     -0.000534      0.000258
      0.81640     -5.01055      8.30074        -0.000945     -0.000016     -0.001021
      2.01761      0.22717      3.39293        -0.000320     -0.000664      0.000187
      4.87322      1.87631      6.46765        -0.000860     -0.000316     -0.000014
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90610358 eV

  ML energy  without entropy=     -320.90610358  ML energy(sigma->0) =     -320.90610358

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.97192728 E(eV): -.32090610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2210  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34962   -14.11176   -14.03594     0.73680    -0.49526    -0.84339
  in kB     -28.57481   -28.10115   -27.95018     1.46721    -0.98623    -1.67946
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.574     -28.101     -27.950       1.467      -0.986      -1.679
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07319      0.22581      6.51624        -0.000457     -0.000172      0.000747
      0.90041     -3.87887      4.82709         0.006299      0.001285     -0.001139
      2.08958     -3.17759      4.91659         0.006361      0.000672      0.002175
      1.85969     -2.02461      4.88852         0.001382      0.000199      0.000179
     -1.27463      3.44582      8.92236         0.002293      0.000094      0.001094
      2.56969     -3.41616      5.87864         0.000777      0.000395      0.001002
     -1.13068      5.14813      4.82981        -0.001013      0.000593     -0.000105
     -4.24602     -3.35789      7.82240        -0.000315     -0.000139      0.000837
     -3.40456     -0.83817      7.89835        -0.000543      0.000005      0.000183
     -1.79171      0.17572      9.77811         0.000472     -0.000859      0.000108
     -1.80465      1.37991      2.45593         0.000089     -0.000100     -0.000835
     -1.78931      1.15117      7.33456        -0.000448      0.000301      0.000754
     -0.93715      1.82086      4.89408        -0.001951     -0.000567      0.000016
     -0.77555      3.50678      6.93681        -0.000123      0.000004     -0.000603
     -0.79434     -1.31425      7.78865        -0.000627     -0.000003     -0.000882
     -0.57982     -1.02920     11.87456        -0.000781     -0.000524      0.000833
     -0.11254     -4.39769      4.70053         0.007727      0.003719     -0.004366
      0.63996     -3.50165      7.71087        -0.000242      0.000041     -0.000399
      0.78542      5.61691      6.63689        -0.001033      0.000669      0.000083
      0.75873      1.12670      2.92602        -0.000548     -0.000396      0.001295
      0.85903     -1.82320      9.80910        -0.001970     -0.000368      0.000039
      0.84145      1.40257      6.87736        -0.000730     -0.000231     -0.000985
      1.42035     -4.96444      9.80088        -0.001354     -0.000195     -0.000253
      1.88567     -1.21484      7.46439        -0.000479      0.000222      0.000837
      1.80510     -0.40473      4.86576         0.001433     -0.000496      0.000345
     -2.12436      1.10425     12.19119         0.000041      0.000185     -0.000196
      2.03730     -1.32855     12.14530        -0.000322     -0.000374     -0.000616
     -1.80470      5.86663      7.25401        -0.001050     -0.000651      0.000312
      3.34953      1.15041      3.34374        -0.000345     -0.000299     -0.001296
      3.64867      0.88891      6.63694        -0.000310     -0.000202      0.000960
      4.47289      3.40369      6.93975        -0.000344     -0.000281      0.000326
     -4.66626     -1.82379      8.16487        -0.001037     -0.000004      0.000044
     -1.93136     -0.22785      8.19232        -0.000804     -0.000271      0.000078
     -1.91568     -0.27626     11.34536        -0.000688     -0.000268      0.000331
     -0.71609      5.03917      6.38983        -0.001418      0.000190     -0.000300
     -0.60777      1.92941      6.48571        -0.001587     -0.000111     -0.000360
     -0.56918      1.96552      3.31575        -0.001221     -0.000386      0.000545
      0.67392     -1.93115      8.20203        -0.001596     -0.000155     -0.000203
      0.70665     -1.92761     11.41204        -0.001440     -0.000533      0.000256
      0.81636     -5.01055      8.30071        -0.000934     -0.000016     -0.001015
      2.01760      0.22714      3.39294        -0.000316     -0.000656      0.000189
      4.87319      1.87630      6.46765        -0.000850     -0.000316     -0.000016
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90612323 eV

  ML energy  without entropy=     -320.90612323  ML energy(sigma->0) =     -320.90612323

      MLFF:  cpu time      0.0109: real time      0.0128
     LOOP+:  cpu time      0.0109: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.97346015 E(eV): -.32090612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2211  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34948   -14.11150   -14.03661     0.73703    -0.49490    -0.84352
  in kB     -28.57453   -28.10064   -27.95150     1.46767    -0.98550    -1.67972
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.574     -28.101     -27.951       1.468      -0.986      -1.680
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07317      0.22580      6.51626        -0.000453     -0.000167      0.000743
      0.90095     -3.87877      4.82700         0.006246      0.001282     -0.001133
      2.09013     -3.17754      4.91678         0.006308      0.000671      0.002157
      1.86016     -2.02455      4.88859         0.001371      0.000198      0.000177
     -1.27385      3.44585      8.92272         0.002275      0.000094      0.001087
      2.56996     -3.41604      5.87898         0.000769      0.000393      0.000995
     -1.13075      5.14816      4.82980        -0.001003      0.000596     -0.000103
     -4.24604     -3.35790      7.82244        -0.000316     -0.000139      0.000836
     -3.40460     -0.83817      7.89837        -0.000537      0.000001      0.000176
     -1.79168      0.17568      9.77811         0.000465     -0.000859      0.000107
     -1.80464      1.37991      2.45588         0.000091     -0.000103     -0.000831
     -1.78934      1.15119      7.33460        -0.000442      0.000297      0.000751
     -0.93727      1.82084      4.89408        -0.001940     -0.000570      0.000016
     -0.77555      3.50678      6.93678        -0.000128      0.000003     -0.000603
     -0.79438     -1.31425      7.78860        -0.000621     -0.000005     -0.000875
     -0.57987     -1.02923     11.87461        -0.000774     -0.000523      0.000826
     -0.11204     -4.39746      4.70026         0.007661      0.003702     -0.004340
      0.63994     -3.50165      7.71085        -0.000234      0.000041     -0.000397
      0.78536      5.61695      6.63689        -0.001025      0.000660      0.000089
      0.75869      1.12667      2.92610        -0.000542     -0.000391      0.001287
      0.85890     -1.82322      9.80910        -0.001954     -0.000368      0.000038
      0.84141      1.40255      6.87731        -0.000724     -0.000225     -0.000979
      1.42026     -4.96446      9.80086        -0.001343     -0.000194     -0.000251
      1.88564     -1.21483      7.46444        -0.000474      0.000223      0.000832
      1.80519     -0.40476      4.86578         0.001424     -0.000490      0.000340
     -2.12436      1.10426     12.19118         0.000042      0.000181     -0.000195
      2.03728     -1.32858     12.14526        -0.000320     -0.000370     -0.000612
     -1.80476      5.86659      7.25402        -0.001042     -0.000646      0.000311
      3.34950      1.15039      3.34366        -0.000342     -0.000294     -0.001288
      3.64864      0.88889      6.63700        -0.000306     -0.000200      0.000953
      4.47286      3.40368      6.93977        -0.000337     -0.000280      0.000325
     -4.66629     -1.82379      8.16487        -0.001029     -0.000002      0.000044
     -1.93138     -0.22786      8.19233        -0.000799     -0.000274      0.000078
     -1.91571     -0.27627     11.34537        -0.000684     -0.000272      0.000331
     -0.71614      5.03918      6.38982        -0.001408      0.000189     -0.000296
     -0.60783      1.92940      6.48570        -0.001577     -0.000111     -0.000358
     -0.56922      1.96551      3.31577        -0.001214     -0.000386      0.000543
      0.67386     -1.93116      8.20203        -0.001580     -0.000155     -0.000201
      0.70660     -1.92763     11.41205        -0.001427     -0.000531      0.000254
      0.81632     -5.01055      8.30067        -0.000923     -0.000015     -0.001009
      2.01759      0.22711      3.39294        -0.000312     -0.000648      0.000191
      4.87315      1.87629      6.46765        -0.000840     -0.000316     -0.000017
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90614273 eV

  ML energy  without entropy=     -320.90614273  ML energy(sigma->0) =     -320.90614273

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.97499276 E(eV): -.32090614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2212  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34934   -14.11124   -14.03727     0.73727    -0.49453    -0.84365
  in kB     -28.57425   -28.10012   -27.95282     1.46814    -0.98477    -1.67998
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.574     -28.100     -27.953       1.468      -0.985      -1.680
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07315      0.22579      6.51629        -0.000449     -0.000161      0.000739
      0.90149     -3.87867      4.82691         0.006193      0.001279     -0.001128
      2.09067     -3.17749      4.91696         0.006255      0.000669      0.002140
      1.86063     -2.02449      4.88865         0.001360      0.000198      0.000175
     -1.27307      3.44588      8.92309         0.002257      0.000094      0.001079
      2.57024     -3.41591      5.87932         0.000761      0.000391      0.000987
     -1.13081      5.14819      4.82979        -0.000993      0.000599     -0.000102
     -4.24605     -3.35791      7.82249        -0.000318     -0.000139      0.000834
     -3.40463     -0.83816      7.89838        -0.000531     -0.000002      0.000169
     -1.79164      0.17563      9.77812         0.000457     -0.000858      0.000107
     -1.80464      1.37991      2.45583         0.000092     -0.000105     -0.000827
     -1.78937      1.15121      7.33465        -0.000437      0.000293      0.000749
     -0.93739      1.82081      4.89409        -0.001928     -0.000572      0.000016
     -0.77555      3.50678      6.93675        -0.000134      0.000002     -0.000602
     -0.79442     -1.31425      7.78854        -0.000615     -0.000007     -0.000868
     -0.57992     -1.02926     11.87467        -0.000768     -0.000522      0.000820
     -0.11154     -4.39724      4.69999         0.007595      0.003684     -0.004313
      0.63992     -3.50164      7.71082        -0.000228      0.000042     -0.000396
      0.78529      5.61700      6.63688        -0.001017      0.000651      0.000094
      0.75866      1.12664      2.92618        -0.000537     -0.000386      0.001279
      0.85878     -1.82324      9.80910        -0.001938     -0.000367      0.000037
      0.84136      1.40253      6.87725        -0.000717     -0.000219     -0.000973
      1.42018     -4.96447      9.80085        -0.001331     -0.000192     -0.000250
      1.88561     -1.21482      7.46450        -0.000470      0.000225      0.000827
      1.80528     -0.40480      4.86580         0.001416     -0.000483      0.000336
     -2.12436      1.10428     12.19116         0.000043      0.000177     -0.000193
      2.03726     -1.32860     12.14522        -0.000318     -0.000366     -0.000607
     -1.80483      5.86654      7.25404        -0.001034     -0.000640      0.000310
      3.34948      1.15037      3.34358        -0.000338     -0.000290     -0.001279
      3.64862      0.88888      6.63706        -0.000303     -0.000198      0.000945
      4.47283      3.40366      6.93979        -0.000330     -0.000279      0.000323
     -4.66633     -1.82379      8.16487        -0.001021     -0.000001      0.000044
     -1.93141     -0.22787      8.19233        -0.000793     -0.000277      0.000079
     -1.91573     -0.27627     11.34538        -0.000680     -0.000276      0.000331
     -0.71619      5.03919      6.38981        -0.001399      0.000188     -0.000293
     -0.60788      1.92940      6.48569        -0.001568     -0.000111     -0.000356
     -0.56926      1.96550      3.31578        -0.001207     -0.000387      0.000542
      0.67380     -1.93116      8.20202        -0.001563     -0.000154     -0.000198
      0.70655     -1.92764     11.41206        -0.001414     -0.000529      0.000253
      0.81629     -5.01055      8.30064        -0.000911     -0.000015     -0.001003
      2.01757      0.22709      3.39295        -0.000308     -0.000639      0.000192
      4.87312      1.87628      6.46765        -0.000830     -0.000315     -0.000018
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90616207 eV

  ML energy  without entropy=     -320.90616207  ML energy(sigma->0) =     -320.90616207

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.97652512 E(eV): -.32090616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2213  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34919   -14.11099   -14.03793     0.73750    -0.49417    -0.84377
  in kB     -28.57396   -28.09961   -27.95414     1.46861    -0.98405    -1.68023
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.574     -28.100     -27.954       1.469      -0.984      -1.680
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07313      0.22578      6.51632        -0.000445     -0.000155      0.000734
      0.90203     -3.87857      4.82682         0.006140      0.001275     -0.001123
      2.09122     -3.17744      4.91715         0.006201      0.000668      0.002122
      1.86110     -2.02443      4.88872         0.001349      0.000197      0.000173
     -1.27229      3.44591      8.92346         0.002239      0.000093      0.001072
      2.57052     -3.41578      5.87966         0.000753      0.000389      0.000979
     -1.13088      5.14821      4.82979        -0.000983      0.000603     -0.000100
     -4.24607     -3.35792      7.82254        -0.000319     -0.000139      0.000832
     -3.40467     -0.83816      7.89840        -0.000526     -0.000005      0.000162
     -1.79161      0.17558      9.77812         0.000449     -0.000858      0.000107
     -1.80464      1.37990      2.45578         0.000094     -0.000108     -0.000823
     -1.78940      1.15123      7.33469        -0.000431      0.000289      0.000746
     -0.93751      1.82078      4.89409        -0.001917     -0.000574      0.000016
     -0.77555      3.50678      6.93671        -0.000139      0.000001     -0.000602
     -0.79446     -1.31424      7.78849        -0.000609     -0.000008     -0.000861
     -0.57997     -1.02929     11.87472        -0.000761     -0.000521      0.000814
     -0.11104     -4.39702      4.69972         0.007530      0.003667     -0.004287
      0.63989     -3.50164      7.71080        -0.000221      0.000042     -0.000394
      0.78523      5.61705      6.63688        -0.001009      0.000642      0.000100
      0.75862      1.12661      2.92626        -0.000531     -0.000381      0.001270
      0.85865     -1.82326      9.80910        -0.001922     -0.000366      0.000037
      0.84131      1.40251      6.87719        -0.000711     -0.000213     -0.000967
      1.42009     -4.96448      9.80083        -0.001320     -0.000191     -0.000248
      1.88558     -1.21481      7.46455        -0.000466      0.000226      0.000822
      1.80537     -0.40483      4.86583         0.001407     -0.000476      0.000332
     -2.12436      1.10429     12.19115         0.000044      0.000174     -0.000192
      2.03724     -1.32863     12.14518        -0.000316     -0.000362     -0.000603
     -1.80490      5.86650      7.25406        -0.001026     -0.000635      0.000309
      3.34946      1.15035      3.34350        -0.000335     -0.000285     -0.001271
      3.64860      0.88887      6.63713        -0.000299     -0.000196      0.000938
      4.47281      3.40364      6.93981        -0.000323     -0.000278      0.000322
     -4.66637     -1.82379      8.16487        -0.001013      0.000001      0.000045
     -1.93144     -0.22787      8.19233        -0.000788     -0.000280      0.000079
     -1.91576     -0.27628     11.34539        -0.000676     -0.000279      0.000330
     -0.71624      5.03919      6.38980        -0.001389      0.000188     -0.000289
     -0.60794      1.92940      6.48568        -0.001558     -0.000111     -0.000354
     -0.56930      1.96549      3.31580        -0.001200     -0.000388      0.000540
      0.67374     -1.93117      8.20201        -0.001547     -0.000154     -0.000196
      0.70649     -1.92766     11.41207        -0.001401     -0.000527      0.000251
      0.81625     -5.01055      8.30060        -0.000901     -0.000015     -0.000997
      2.01756      0.22706      3.39295        -0.000305     -0.000631      0.000192
      4.87309      1.87627      6.46765        -0.000820     -0.000315     -0.000019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90618126 eV

  ML energy  without entropy=     -320.90618126  ML energy(sigma->0) =     -320.90618126

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.97805723 E(eV): -.32090618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2214  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34904   -14.11073   -14.03859     0.73775    -0.49380    -0.84390
  in kB     -28.57366   -28.09909   -27.95545     1.46909    -0.98332    -1.68048
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.573     -28.099     -27.955       1.469      -0.983      -1.680
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07312      0.22577      6.51635        -0.000441     -0.000150      0.000730
      0.90257     -3.87847      4.82673         0.006087      0.001272     -0.001119
      2.09176     -3.17738      4.91734         0.006148      0.000666      0.002105
      1.86157     -2.02436      4.88878         0.001338      0.000196      0.000171
     -1.27151      3.44594      8.92382         0.002221      0.000093      0.001064
      2.57079     -3.41565      5.88000         0.000745      0.000387      0.000971
     -1.13094      5.14824      4.82978        -0.000972      0.000606     -0.000099
     -4.24609     -3.35792      7.82259        -0.000321     -0.000139      0.000830
     -3.40470     -0.83815      7.89842        -0.000520     -0.000009      0.000155
     -1.79158      0.17553      9.77813         0.000441     -0.000857      0.000107
     -1.80463      1.37990      2.45573         0.000095     -0.000111     -0.000818
     -1.78943      1.15126      7.33474        -0.000426      0.000285      0.000743
     -0.93763      1.82075      4.89409        -0.001905     -0.000576      0.000016
     -0.77555      3.50678      6.93668        -0.000144     -0.000000     -0.000601
     -0.79450     -1.31424      7.78843        -0.000603     -0.000010     -0.000855
     -0.58002     -1.02932     11.87477        -0.000754     -0.000520      0.000807
     -0.11055     -4.39679      4.69945         0.007465      0.003649     -0.004260
      0.63987     -3.50164      7.71078        -0.000214      0.000042     -0.000392
      0.78516      5.61709      6.63688        -0.001001      0.000633      0.000105
      0.75858      1.12659      2.92634        -0.000525     -0.000375      0.001262
      0.85853     -1.82328      9.80911        -0.001906     -0.000365      0.000037
      0.84126      1.40249      6.87713        -0.000705     -0.000207     -0.000961
      1.42000     -4.96449      9.80082        -0.001309     -0.000189     -0.000247
      1.88555     -1.21480      7.46460        -0.000461      0.000227      0.000817
      1.80546     -0.40486      4.86585         0.001398     -0.000470      0.000329
     -2.12435      1.10431     12.19114         0.000044      0.000170     -0.000190
      2.03722     -1.32865     12.14514        -0.000313     -0.000358     -0.000598
     -1.80496      5.86646      7.25408        -0.001018     -0.000629      0.000309
      3.34944      1.15032      3.34341        -0.000331     -0.000280     -0.001263
      3.64858      0.88885      6.63719        -0.000295     -0.000194      0.000931
      4.47278      3.40363      6.93983        -0.000316     -0.000277      0.000321
     -4.66640     -1.82380      8.16487        -0.001005      0.000002      0.000045
     -1.93147     -0.22788      8.19234        -0.000782     -0.000284      0.000079
     -1.91578     -0.27628     11.34540        -0.000673     -0.000283      0.000330
     -0.71630      5.03920      6.38979        -0.001379      0.000187     -0.000285
     -0.60799      1.92939      6.48566        -0.001548     -0.000110     -0.000352
     -0.56935      1.96548      3.31582        -0.001193     -0.000389      0.000538
      0.67368     -1.93117      8.20200        -0.001531     -0.000154     -0.000194
      0.70644     -1.92768     11.41208        -0.001387     -0.000525      0.000250
      0.81621     -5.01055      8.30057        -0.000890     -0.000015     -0.000991
      2.01755      0.22704      3.39296        -0.000301     -0.000623      0.000192
      4.87305      1.87626      6.46765        -0.000810     -0.000315     -0.000019
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90620029 eV

  ML energy  without entropy=     -320.90620029  ML energy(sigma->0) =     -320.90620029

      MLFF:  cpu time      0.0149: real time      0.0151
     LOOP+:  cpu time      0.0149: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.97958907 E(eV): -.32090620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2215  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34889   -14.11047   -14.03924     0.73799    -0.49344    -0.84403
  in kB     -28.57336   -28.09857   -27.95675     1.46958    -0.98260    -1.68073
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.573     -28.099     -27.957       1.470      -0.983      -1.681
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07310      0.22576      6.51637        -0.000437     -0.000144      0.000725
      0.90311     -3.87837      4.82664         0.006034      0.001268     -0.001114
      2.09231     -3.17733      4.91752         0.006095      0.000664      0.002087
      1.86204     -2.02430      4.88884         0.001327      0.000196      0.000169
     -1.27073      3.44597      8.92419         0.002203      0.000092      0.001057
      2.57107     -3.41553      5.88035         0.000737      0.000385      0.000964
     -1.13101      5.14827      4.82977        -0.000962      0.000609     -0.000097
     -4.24610     -3.35793      7.82264        -0.000322     -0.000140      0.000828
     -3.40474     -0.83815      7.89843        -0.000515     -0.000012      0.000148
     -1.79154      0.17549      9.77814         0.000433     -0.000857      0.000107
     -1.80463      1.37990      2.45568         0.000097     -0.000113     -0.000814
     -1.78946      1.15128      7.33478        -0.000421      0.000281      0.000741
     -0.93775      1.82072      4.89409        -0.001893     -0.000578      0.000016
     -0.77555      3.50678      6.93664        -0.000149     -0.000001     -0.000600
     -0.79454     -1.31424      7.78838        -0.000597     -0.000011     -0.000848
     -0.58007     -1.02935     11.87482        -0.000748     -0.000518      0.000801
     -0.11005     -4.39657      4.69918         0.007400      0.003631     -0.004233
      0.63985     -3.50164      7.71075        -0.000207      0.000042     -0.000390
      0.78509      5.61714      6.63688        -0.000993      0.000624      0.000111
      0.75855      1.12656      2.92642        -0.000520     -0.000370      0.001254
      0.85840     -1.82330      9.80911        -0.001890     -0.000364      0.000037
      0.84122      1.40247      6.87706        -0.000698     -0.000201     -0.000955
      1.41992     -4.96451      9.80080        -0.001297     -0.000188     -0.000246
      1.88552     -1.21479      7.46465        -0.000457      0.000227      0.000812
      1.80555     -0.40490      4.86587         0.001388     -0.000464      0.000327
     -2.12435      1.10432     12.19113         0.000045      0.000167     -0.000189
      2.03719     -1.32868     12.14510        -0.000311     -0.000354     -0.000593
     -1.80503      5.86642      7.25409        -0.001010     -0.000623      0.000308
      3.34941      1.15030      3.34333        -0.000328     -0.000276     -0.001254
      3.64856      0.88884      6.63725        -0.000292     -0.000192      0.000923
      4.47276      3.40361      6.93984        -0.000310     -0.000276      0.000320
     -4.66644     -1.82380      8.16487        -0.000997      0.000004      0.000046
     -1.93150     -0.22789      8.19234        -0.000776     -0.000287      0.000079
     -1.91581     -0.27629     11.34541        -0.000669     -0.000287      0.000329
     -0.71635      5.03921      6.38978        -0.001370      0.000186     -0.000281
     -0.60805      1.92939      6.48565        -0.001538     -0.000110     -0.000350
     -0.56939      1.96546      3.31584        -0.001186     -0.000389      0.000537
      0.67362     -1.93118      8.20200        -0.001514     -0.000153     -0.000192
      0.70639     -1.92770     11.41209        -0.001374     -0.000523      0.000248
      0.81618     -5.01056      8.30053        -0.000879     -0.000015     -0.000985
      2.01754      0.22701      3.39297        -0.000296     -0.000614      0.000191
      4.87302      1.87625      6.46765        -0.000801     -0.000314     -0.000020
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90621918 eV

  ML energy  without entropy=     -320.90621918  ML energy(sigma->0) =     -320.90621918

      MLFF:  cpu time      0.0155: real time      0.0179
     LOOP+:  cpu time      0.0155: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.98112067 E(eV): -.32090622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2216  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34873   -14.11020   -14.03990     0.73824    -0.49308    -0.84415
  in kB     -28.57304   -28.09805   -27.95805     1.47007    -0.98188    -1.68098
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.573     -28.098     -27.958       1.470      -0.982      -1.681
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07308      0.22575      6.51640        -0.000434     -0.000138      0.000720
      0.90365     -3.87827      4.82655         0.005981      0.001264     -0.001109
      2.09285     -3.17728      4.91771         0.006043      0.000662      0.002070
      1.86251     -2.02424      4.88891         0.001316      0.000195      0.000167
     -1.26995      3.44600      8.92456         0.002185      0.000091      0.001049
      2.57134     -3.41540      5.88069         0.000729      0.000383      0.000956
     -1.13108      5.14830      4.82977        -0.000952      0.000612     -0.000096
     -4.24612     -3.35794      7.82268        -0.000324     -0.000140      0.000826
     -3.40478     -0.83815      7.89845        -0.000510     -0.000016      0.000141
     -1.79151      0.17544      9.77814         0.000425     -0.000856      0.000107
     -1.80463      1.37990      2.45563         0.000098     -0.000116     -0.000809
     -1.78949      1.15130      7.33483        -0.000416      0.000277      0.000738
     -0.93787      1.82069      4.89409        -0.001882     -0.000580      0.000016
     -0.77556      3.50678      6.93661        -0.000155     -0.000002     -0.000600
     -0.79458     -1.31424      7.78832        -0.000591     -0.000013     -0.000841
     -0.58012     -1.02938     11.87488        -0.000741     -0.000517      0.000794
     -0.10955     -4.39635      4.69891         0.007335      0.003613     -0.004206
      0.63983     -3.50163      7.71073        -0.000200      0.000042     -0.000388
      0.78503      5.61719      6.63688        -0.000985      0.000615      0.000116
      0.75851      1.12653      2.92650        -0.000515     -0.000365      0.001245
      0.85827     -1.82332      9.80911        -0.001874     -0.000363      0.000037
      0.84117      1.40245      6.87700        -0.000692     -0.000196     -0.000949
      1.41983     -4.96452      9.80078        -0.001286     -0.000187     -0.000246
      1.88549     -1.21478      7.46470        -0.000453      0.000228      0.000806
      1.80564     -0.40493      4.86589         0.001379     -0.000458      0.000326
     -2.12435      1.10433     12.19112         0.000046      0.000164     -0.000187
      2.03717     -1.32870     12.14506        -0.000309     -0.000350     -0.000589
     -1.80510      5.86638      7.25411        -0.001002     -0.000618      0.000308
      3.34939      1.15028      3.34325        -0.000324     -0.000271     -0.001246
      3.64854      0.88883      6.63731        -0.000289     -0.000190      0.000916
      4.47273      3.40359      6.93986        -0.000303     -0.000275      0.000319
     -4.66648     -1.82380      8.16487        -0.000989      0.000005      0.000046
     -1.93153     -0.22789      8.19234        -0.000770     -0.000290      0.000079
     -1.91583     -0.27630     11.34542        -0.000664     -0.000291      0.000328
     -0.71640      5.03921      6.38976        -0.001361      0.000186     -0.000277
     -0.60811      1.92939      6.48564        -0.001527     -0.000109     -0.000349
     -0.56943      1.96545      3.31586        -0.001179     -0.000390      0.000535
      0.67356     -1.93118      8.20199        -0.001498     -0.000153     -0.000190
      0.70633     -1.92772     11.41210        -0.001361     -0.000521      0.000247
      0.81614     -5.01056      8.30049        -0.000869     -0.000015     -0.000979
      2.01752      0.22699      3.39297        -0.000292     -0.000606      0.000189
      4.87299      1.87624      6.46765        -0.000791     -0.000314     -0.000021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90623791 eV

  ML energy  without entropy=     -320.90623791  ML energy(sigma->0) =     -320.90623791

      MLFF:  cpu time      0.0165: real time      0.0167
     LOOP+:  cpu time      0.0165: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.98265201 E(eV): -.32090624E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2217  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34857   -14.10994   -14.04055     0.73849    -0.49272    -0.84428
  in kB     -28.57272   -28.09753   -27.95934     1.47057    -0.98116    -1.68123
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.572     -28.098     -27.959       1.471      -0.981      -1.681
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07306      0.22574      6.51643        -0.000430     -0.000133      0.000715
      0.90419     -3.87817      4.82646         0.005929      0.001260     -0.001104
      2.09340     -3.17723      4.91789         0.005990      0.000660      0.002052
      1.86298     -2.02418      4.88897         0.001305      0.000195      0.000165
     -1.26917      3.44603      8.92492         0.002167      0.000091      0.001042
      2.57162     -3.41527      5.88103         0.000721      0.000381      0.000949
     -1.13114      5.14834      4.82976        -0.000942      0.000615     -0.000095
     -4.24614     -3.35795      7.82273        -0.000325     -0.000140      0.000824
     -3.40481     -0.83815      7.89847        -0.000504     -0.000020      0.000134
     -1.79148      0.17539      9.77815         0.000417     -0.000855      0.000108
     -1.80462      1.37989      2.45557         0.000100     -0.000118     -0.000805
     -1.78952      1.15132      7.33487        -0.000411      0.000273      0.000736
     -0.93799      1.82066      4.89409        -0.001870     -0.000582      0.000016
     -0.77556      3.50678      6.93657        -0.000160     -0.000002     -0.000599
     -0.79462     -1.31424      7.78826        -0.000585     -0.000014     -0.000834
     -0.58017     -1.02941     11.87493        -0.000735     -0.000515      0.000788
     -0.10905     -4.39612      4.69864         0.007270      0.003595     -0.004179
      0.63981     -3.50163      7.71071        -0.000193      0.000042     -0.000386
      0.78496      5.61723      6.63688        -0.000978      0.000606      0.000121
      0.75848      1.12651      2.92658        -0.000509     -0.000360      0.001237
      0.85815     -1.82334      9.80911        -0.001858     -0.000363      0.000037
      0.84112      1.40244      6.87694        -0.000685     -0.000190     -0.000943
      1.41974     -4.96453      9.80077        -0.001274     -0.000185     -0.000245
      1.88546     -1.21477      7.46475        -0.000449      0.000229      0.000801
      1.80572     -0.40496      4.86591         0.001370     -0.000452      0.000325
     -2.12435      1.10435     12.19110         0.000047      0.000161     -0.000185
      2.03715     -1.32873     12.14502        -0.000306     -0.000346     -0.000584
     -1.80517      5.86633      7.25413        -0.000994     -0.000612      0.000307
      3.34937      1.15026      3.34317        -0.000321     -0.000267     -0.001238
      3.64852      0.88881      6.63737        -0.000286     -0.000188      0.000909
      4.47271      3.40358      6.93988        -0.000296     -0.000274      0.000317
     -4.66652     -1.82380      8.16488        -0.000981      0.000007      0.000047
     -1.93156     -0.22790      8.19234        -0.000764     -0.000293      0.000078
     -1.91586     -0.27630     11.34543        -0.000660     -0.000295      0.000327
     -0.71645      5.03922      6.38975        -0.001351      0.000185     -0.000273
     -0.60816      1.92938      6.48563        -0.001517     -0.000109     -0.000347
     -0.56948      1.96544      3.31588        -0.001171     -0.000391      0.000533
      0.67350     -1.93119      8.20198        -0.001482     -0.000152     -0.000189
      0.70628     -1.92773     11.41210        -0.001348     -0.000519      0.000245
      0.81611     -5.01056      8.30046        -0.000859     -0.000015     -0.000973
      2.01751      0.22696      3.39298        -0.000288     -0.000597      0.000186
      4.87296      1.87622      6.46765        -0.000781     -0.000313     -0.000022
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90625648 eV

  ML energy  without entropy=     -320.90625648  ML energy(sigma->0) =     -320.90625648

      MLFF:  cpu time      0.0178: real time      0.0205
     LOOP+:  cpu time      0.0178: real time      0.0205

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.98418310 E(eV): -.32090626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2218  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34840   -14.10968   -14.04119     0.73874    -0.49236    -0.84440
  in kB     -28.57239   -28.09701   -27.96063     1.47107    -0.98045    -1.68148
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.572     -28.097     -27.961       1.471      -0.980      -1.681
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07305      0.22573      6.51645        -0.000427     -0.000127      0.000710
      0.90473     -3.87807      4.82636         0.005877      0.001256     -0.001099
      2.09394     -3.17717      4.91808         0.005938      0.000658      0.002035
      1.86345     -2.02412      4.88903         0.001294      0.000195      0.000163
     -1.26839      3.44606      8.92529         0.002149      0.000090      0.001034
      2.57189     -3.41514      5.88137         0.000713      0.000379      0.000941
     -1.13121      5.14837      4.82975        -0.000931      0.000617     -0.000093
     -4.24615     -3.35796      7.82278        -0.000327     -0.000140      0.000822
     -3.40485     -0.83814      7.89848        -0.000499     -0.000023      0.000127
     -1.79145      0.17534      9.77816         0.000410     -0.000854      0.000109
     -1.80462      1.37989      2.45552         0.000101     -0.000121     -0.000800
     -1.78955      1.15134      7.33492        -0.000406      0.000269      0.000733
     -0.93811      1.82063      4.89409        -0.001858     -0.000584      0.000017
     -0.77556      3.50678      6.93654        -0.000164     -0.000003     -0.000598
     -0.79467     -1.31424      7.78821        -0.000579     -0.000016     -0.000827
     -0.58022     -1.02944     11.87498        -0.000729     -0.000514      0.000781
     -0.10856     -4.39589      4.69837         0.007205      0.003576     -0.004152
      0.63979     -3.50163      7.71068        -0.000186      0.000042     -0.000384
      0.78490      5.61728      6.63688        -0.000970      0.000597      0.000126
      0.75844      1.12648      2.92666        -0.000504     -0.000355      0.001229
      0.85802     -1.82336      9.80912        -0.001841     -0.000362      0.000038
      0.84107      1.40242      6.87688        -0.000679     -0.000185     -0.000938
      1.41965     -4.96454      9.80075        -0.001263     -0.000184     -0.000244
      1.88542     -1.21475      7.46480        -0.000444      0.000230      0.000796
      1.80581     -0.40500      4.86593         0.001360     -0.000446      0.000325
     -2.12435      1.10436     12.19109         0.000048      0.000158     -0.000184
      2.03713     -1.32875     12.14499        -0.000303     -0.000342     -0.000579
     -1.80523      5.86629      7.25415        -0.000986     -0.000606      0.000306
      3.34935      1.15024      3.34309        -0.000317     -0.000262     -0.001229
      3.64850      0.88880      6.63743        -0.000283     -0.000186      0.000902
      4.47268      3.40356      6.93990        -0.000290     -0.000273      0.000316
     -4.66655     -1.82380      8.16488        -0.000974      0.000009      0.000047
     -1.93159     -0.22791      8.19235        -0.000757     -0.000295      0.000078
     -1.91588     -0.27631     11.34544        -0.000656     -0.000299      0.000326
     -0.71650      5.03922      6.38974        -0.001342      0.000185     -0.000268
     -0.60822      1.92938      6.48561        -0.001507     -0.000109     -0.000345
     -0.56952      1.96543      3.31589        -0.001164     -0.000391      0.000530
      0.67344     -1.93119      8.20198        -0.001467     -0.000151     -0.000188
      0.70623     -1.92775     11.41211        -0.001336     -0.000517      0.000243
      0.81607     -5.01056      8.30042        -0.000849     -0.000015     -0.000967
      2.01750      0.22694      3.39298        -0.000283     -0.000588      0.000183
      4.87292      1.87621      6.46765        -0.000771     -0.000312     -0.000022
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90627491 eV

  ML energy  without entropy=     -320.90627491  ML energy(sigma->0) =     -320.90627491

      MLFF:  cpu time      0.0171: real time      0.0183
     LOOP+:  cpu time      0.0171: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.98571393 E(eV): -.32090627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2219  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34823   -14.10941   -14.04184     0.73900    -0.49200    -0.84452
  in kB     -28.57205   -28.09648   -27.96191     1.47158    -0.97973    -1.68172
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.572     -28.096     -27.962       1.472      -0.980      -1.682
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07303      0.22572      6.51648        -0.000424     -0.000122      0.000705
      0.90527     -3.87796      4.82627         0.005825      0.001252     -0.001093
      2.09448     -3.17712      4.91827         0.005886      0.000656      0.002018
      1.86392     -2.02405      4.88910         0.001283      0.000194      0.000161
     -1.26761      3.44610      8.92566         0.002131      0.000089      0.001027
      2.57216     -3.41501      5.88171         0.000705      0.000377      0.000934
     -1.13128      5.14840      4.82974        -0.000921      0.000620     -0.000092
     -4.24617     -3.35796      7.82283        -0.000328     -0.000140      0.000820
     -3.40488     -0.83814      7.89850        -0.000494     -0.000026      0.000120
     -1.79141      0.17529      9.77816         0.000402     -0.000853      0.000109
     -1.80462      1.37989      2.45547         0.000102     -0.000124     -0.000796
     -1.78958      1.15136      7.33496        -0.000401      0.000265      0.000730
     -0.93823      1.82060      4.89409        -0.001846     -0.000586      0.000017
     -0.77556      3.50678      6.93650        -0.000169     -0.000003     -0.000597
     -0.79471     -1.31424      7.78815        -0.000573     -0.000018     -0.000820
     -0.58027     -1.02947     11.87503        -0.000724     -0.000512      0.000774
     -0.10806     -4.39567      4.69810         0.007140      0.003558     -0.004125
      0.63978     -3.50163      7.71066        -0.000180      0.000042     -0.000382
      0.78483      5.61733      6.63688        -0.000962      0.000588      0.000132
      0.75841      1.12645      2.92674        -0.000499     -0.000350      0.001220
      0.85790     -1.82339      9.80912        -0.001825     -0.000361      0.000038
      0.84103      1.40240      6.87682        -0.000673     -0.000180     -0.000932
      1.41957     -4.96456      9.80074        -0.001251     -0.000183     -0.000243
      1.88539     -1.21474      7.46486        -0.000440      0.000231      0.000790
      1.80590     -0.40503      4.86595         0.001350     -0.000440      0.000325
     -2.12434      1.10438     12.19108         0.000049      0.000155     -0.000182
      2.03711     -1.32878     12.14495        -0.000300     -0.000339     -0.000574
     -1.80530      5.86625      7.25417        -0.000978     -0.000600      0.000306
      3.34932      1.15022      3.34301        -0.000314     -0.000258     -0.001221
      3.64848      0.88879      6.63749        -0.000280     -0.000184      0.000894
      4.47266      3.40354      6.93992        -0.000284     -0.000272      0.000314
     -4.66659     -1.82380      8.16488        -0.000967      0.000010      0.000047
     -1.93162     -0.22792      8.19235        -0.000751     -0.000298      0.000077
     -1.91590     -0.27632     11.34545        -0.000652     -0.000303      0.000326
     -0.71655      5.03923      6.38973        -0.001333      0.000184     -0.000264
     -0.60827      1.92938      6.48560        -0.001496     -0.000109     -0.000343
     -0.56956      1.96542      3.31591        -0.001156     -0.000392      0.000528
      0.67338     -1.93120      8.20197        -0.001451     -0.000150     -0.000186
      0.70617     -1.92777     11.41212        -0.001323     -0.000514      0.000242
      0.81604     -5.01056      8.30039        -0.000839     -0.000015     -0.000961
      2.01748      0.22691      3.39299        -0.000278     -0.000580      0.000180
      4.87289      1.87620      6.46765        -0.000761     -0.000311     -0.000023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90629318 eV

  ML energy  without entropy=     -320.90629318  ML energy(sigma->0) =     -320.90629318

      MLFF:  cpu time      0.0149: real time      0.0151
     LOOP+:  cpu time      0.0149: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.98724451 E(eV): -.32090629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2220  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34804   -14.10914   -14.04247     0.73927    -0.49165    -0.84466
  in kB     -28.57167   -28.09593   -27.96317     1.47212    -0.97904    -1.68199
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.571     -28.096     -27.963       1.472      -0.979      -1.682
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07301      0.22572      6.51651        -0.000420     -0.000117      0.000700
      0.90580     -3.87786      4.82618         0.005773      0.001248     -0.001088
      2.09502     -3.17707      4.91845         0.005834      0.000654      0.002000
      1.86439     -2.02399      4.88916         0.001272      0.000194      0.000159
     -1.26683      3.44613      8.92603         0.002113      0.000088      0.001019
      2.57243     -3.41488      5.88205         0.000697      0.000375      0.000926
     -1.13134      5.14843      4.82974        -0.000911      0.000623     -0.000091
     -4.24619     -3.35797      7.82288        -0.000330     -0.000139      0.000818
     -3.40492     -0.83814      7.89851        -0.000489     -0.000029      0.000113
     -1.79138      0.17524      9.77817         0.000394     -0.000852      0.000109
     -1.80461      1.37988      2.45542         0.000103     -0.000126     -0.000791
     -1.78961      1.15138      7.33501        -0.000399      0.000259      0.000730
     -0.93835      1.82056      4.89409        -0.001834     -0.000588      0.000017
     -0.77557      3.50678      6.93647        -0.000174     -0.000003     -0.000596
     -0.79475     -1.31423      7.78810        -0.000564     -0.000017     -0.000815
     -0.58032     -1.02950     11.87509        -0.000718     -0.000510      0.000768
     -0.10756     -4.39544      4.69783         0.007075      0.003539     -0.004098
      0.63976     -3.50162      7.71063        -0.000173      0.000042     -0.000381
      0.78476      5.61737      6.63689        -0.000954      0.000580      0.000137
      0.75837      1.12643      2.92682        -0.000494     -0.000345      0.001212
      0.85777     -1.82341      9.80912        -0.001809     -0.000360      0.000039
      0.84098      1.40238      6.87676        -0.000666     -0.000174     -0.000926
      1.41948     -4.96457      9.80072        -0.001240     -0.000181     -0.000241
      1.88536     -1.21473      7.46491        -0.000436      0.000232      0.000785
      1.80599     -0.40506      4.86597         0.001341     -0.000434      0.000324
     -2.12434      1.10439     12.19107         0.000050      0.000151     -0.000181
      2.03709     -1.32880     12.14491        -0.000297     -0.000335     -0.000569
     -1.80537      5.86621      7.25419        -0.000970     -0.000594      0.000305
      3.34930      1.15020      3.34293        -0.000311     -0.000253     -0.001213
      3.64846      0.88877      6.63755        -0.000277     -0.000182      0.000887
      4.47263      3.40353      6.93994        -0.000278     -0.000271      0.000313
     -4.66663     -1.82380      8.16488        -0.000960      0.000011      0.000047
     -1.93165     -0.22792      8.19235        -0.000744     -0.000301      0.000076
     -1.91593     -0.27632     11.34546        -0.000648     -0.000307      0.000326
     -0.71660      5.03924      6.38972        -0.001324      0.000183     -0.000260
     -0.60833      1.92937      6.48559        -0.001486     -0.000109     -0.000341
     -0.56961      1.96540      3.31593        -0.001148     -0.000392      0.000526
      0.67332     -1.93121      8.20196        -0.001436     -0.000149     -0.000185
      0.70612     -1.92779     11.41213        -0.001310     -0.000512      0.000240
      0.81600     -5.01056      8.30035        -0.000829     -0.000015     -0.000956
      2.01747      0.22688      3.39300        -0.000273     -0.000571      0.000177
      4.87286      1.87619      6.46765        -0.000751     -0.000311     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90631130 eV

  ML energy  without entropy=     -320.90631130  ML energy(sigma->0) =     -320.90631130

      MLFF:  cpu time      0.0122: real time      0.0172
     LOOP+:  cpu time      0.0122: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.98877484 E(eV): -.32090631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2221  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34787   -14.10887   -14.04311     0.73953    -0.49129    -0.84478
  in kB     -28.57132   -28.09540   -27.96444     1.47264    -0.97833    -1.68223
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.571     -28.095     -27.964       1.473      -0.978      -1.682
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07299      0.22571      6.51654        -0.000417     -0.000111      0.000695
      0.90634     -3.87776      4.82609         0.005721      0.001243     -0.001083
      2.09557     -3.17701      4.91864         0.005782      0.000652      0.001983
      1.86486     -2.02393      4.88922         0.001261      0.000194      0.000158
     -1.26606      3.44616      8.92640         0.002095      0.000088      0.001012
      2.57271     -3.41475      5.88238         0.000689      0.000373      0.000918
     -1.13141      5.14846      4.82973        -0.000900      0.000625     -0.000089
     -4.24620     -3.35798      7.82293        -0.000331     -0.000139      0.000816
     -3.40496     -0.83813      7.89853        -0.000483     -0.000032      0.000106
     -1.79135      0.17519      9.77817         0.000386     -0.000851      0.000109
     -1.80461      1.37988      2.45537         0.000104     -0.000129     -0.000787
     -1.78964      1.15140      7.33505        -0.000394      0.000256      0.000726
     -0.93847      1.82053      4.89409        -0.001823     -0.000590      0.000017
     -0.77557      3.50679      6.93643        -0.000179     -0.000003     -0.000595
     -0.79479     -1.31423      7.78804        -0.000558     -0.000018     -0.000808
     -0.58037     -1.02954     11.87514        -0.000712     -0.000508      0.000761
     -0.10707     -4.39521      4.69756         0.007011      0.003520     -0.004071
      0.63974     -3.50162      7.71061        -0.000167      0.000041     -0.000379
      0.78470      5.61742      6.63689        -0.000946      0.000571      0.000142
      0.75833      1.12640      2.92690        -0.000489     -0.000340      0.001203
      0.85765     -1.82343      9.80912        -0.001792     -0.000359      0.000039
      0.84093      1.40237      6.87670        -0.000660     -0.000169     -0.000920
      1.41939     -4.96458      9.80071        -0.001228     -0.000180     -0.000240
      1.88533     -1.21472      7.46496        -0.000432      0.000233      0.000779
      1.80608     -0.40509      4.86599         0.001331     -0.000428      0.000323
     -2.12434      1.10440     12.19105         0.000051      0.000148     -0.000179
      2.03707     -1.32882     12.14487        -0.000294     -0.000331     -0.000564
     -1.80543      5.86617      7.25420        -0.000962     -0.000589      0.000304
      3.34928      1.15018      3.34284        -0.000308     -0.000249     -0.001205
      3.64844      0.88876      6.63761        -0.000274     -0.000180      0.000880
      4.47261      3.40351      6.93996        -0.000271     -0.000270      0.000312
     -4.66667     -1.82380      8.16488        -0.000953      0.000012      0.000048
     -1.93168     -0.22793      8.19236        -0.000737     -0.000304      0.000075
     -1.91595     -0.27633     11.34547        -0.000644     -0.000310      0.000326
     -0.71665      5.03924      6.38971        -0.001315      0.000183     -0.000255
     -0.60839      1.92937      6.48557        -0.001476     -0.000110     -0.000339
     -0.56965      1.96539      3.31595        -0.001141     -0.000392      0.000524
      0.67326     -1.93121      8.20195        -0.001421     -0.000148     -0.000184
      0.70607     -1.92781     11.41214        -0.001297     -0.000510      0.000239
      0.81597     -5.01056      8.30031        -0.000819     -0.000015     -0.000950
      2.01746      0.22686      3.39300        -0.000268     -0.000563      0.000175
      4.87283      1.87618      6.46765        -0.000741     -0.000310     -0.000025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90632927 eV

  ML energy  without entropy=     -320.90632927  ML energy(sigma->0) =     -320.90632927

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.99030492 E(eV): -.32090633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2222  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34768   -14.10861   -14.04375     0.73979    -0.49094    -0.84490
  in kB     -28.57095   -28.09487   -27.96572     1.47317    -0.97761    -1.68247
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.571     -28.095     -27.966       1.473      -0.978      -1.682
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07298      0.22570      6.51656        -0.000414     -0.000106      0.000691
      0.90688     -3.87765      4.82600         0.005669      0.001238     -0.001077
      2.09611     -3.17696      4.91882         0.005730      0.000650      0.001965
      1.86533     -2.02386      4.88929         0.001251      0.000193      0.000156
     -1.26528      3.44619      8.92676         0.002078      0.000087      0.001004
      2.57298     -3.41462      5.88272         0.000681      0.000371      0.000911
     -1.13147      5.14850      4.82972        -0.000890      0.000628     -0.000088
     -4.24622     -3.35799      7.82298        -0.000333     -0.000139      0.000814
     -3.40499     -0.83813      7.89854        -0.000477     -0.000035      0.000099
     -1.79132      0.17514      9.77818         0.000378     -0.000849      0.000109
     -1.80460      1.37987      2.45532         0.000105     -0.000131     -0.000782
     -1.78967      1.15142      7.33510        -0.000388      0.000253      0.000722
     -0.93859      1.82050      4.89409        -0.001811     -0.000591      0.000018
     -0.77557      3.50679      6.93640        -0.000184     -0.000003     -0.000594
     -0.79483     -1.31423      7.78799        -0.000551     -0.000020     -0.000800
     -0.58042     -1.02957     11.87519        -0.000706     -0.000506      0.000754
     -0.10657     -4.39498      4.69728         0.006947      0.003502     -0.004044
      0.63972     -3.50162      7.71058        -0.000160      0.000041     -0.000377
      0.78463      5.61746      6.63689        -0.000938      0.000563      0.000147
      0.75830      1.12637      2.92699        -0.000483     -0.000335      0.001194
      0.85752     -1.82345      9.80912        -0.001776     -0.000358      0.000039
      0.84088      1.40235      6.87664        -0.000654     -0.000164     -0.000914
      1.41931     -4.96459      9.80069        -0.001217     -0.000179     -0.000239
      1.88530     -1.21471      7.46501        -0.000427      0.000234      0.000774
      1.80617     -0.40513      4.86601         0.001321     -0.000423      0.000322
     -2.12434      1.10442     12.19104         0.000052      0.000144     -0.000178
      2.03705     -1.32885     12.14483        -0.000291     -0.000327     -0.000559
     -1.80550      5.86612      7.25422        -0.000955     -0.000583      0.000304
      3.34926      1.15016      3.34276        -0.000305     -0.000245     -0.001197
      3.64842      0.88875      6.63768        -0.000271     -0.000178      0.000873
      4.47258      3.40349      6.93998        -0.000265     -0.000269      0.000310
     -4.66670     -1.82380      8.16488        -0.000946      0.000013      0.000048
     -1.93171     -0.22794      8.19236        -0.000731     -0.000307      0.000074
     -1.91598     -0.27634     11.34548        -0.000640     -0.000314      0.000326
     -0.71670      5.03925      6.38970        -0.001306      0.000182     -0.000251
     -0.60844      1.92937      6.48556        -0.001466     -0.000111     -0.000336
     -0.56969      1.96538      3.31597        -0.001133     -0.000392      0.000521
      0.67320     -1.93122      8.20195        -0.001406     -0.000146     -0.000182
      0.70602     -1.92782     11.41215        -0.001284     -0.000508      0.000238
      0.81593     -5.01056      8.30028        -0.000809     -0.000015     -0.000944
      2.01745      0.22683      3.39301        -0.000263     -0.000555      0.000173
      4.87279      1.87617      6.46765        -0.000731     -0.000309     -0.000025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90634709 eV

  ML energy  without entropy=     -320.90634709  ML energy(sigma->0) =     -320.90634709

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.99183475 E(eV): -.32090635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2223  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34748   -14.10833   -14.04437     0.74007    -0.49059    -0.84503
  in kB     -28.57055   -28.09432   -27.96695     1.47372    -0.97693    -1.68274
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.570     -28.094     -27.967       1.474      -0.977      -1.683
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07296      0.22569      6.51659        -0.000411     -0.000101      0.000686
      0.90741     -3.87755      4.82590         0.005617      0.001234     -0.001072
      2.09665     -3.17691      4.91901         0.005683      0.000653      0.001942
      1.86580     -2.02380      4.88935         0.001240      0.000193      0.000154
     -1.26450      3.44622      8.92713         0.002060      0.000086      0.000997
      2.57325     -3.41449      5.88306         0.000673      0.000369      0.000903
     -1.13154      5.14853      4.82972        -0.000880      0.000630     -0.000086
     -4.24624     -3.35800      7.82303        -0.000334     -0.000138      0.000811
     -3.40503     -0.83813      7.89856        -0.000471     -0.000038      0.000092
     -1.79129      0.17509      9.77819         0.000370     -0.000848      0.000109
     -1.80460      1.37987      2.45527         0.000106     -0.000134     -0.000777
     -1.78970      1.15144      7.33514        -0.000382      0.000251      0.000718
     -0.93871      1.82047      4.89409        -0.001799     -0.000593      0.000018
     -0.77558      3.50679      6.93636        -0.000189     -0.000004     -0.000593
     -0.79487     -1.31423      7.78793        -0.000545     -0.000022     -0.000793
     -0.58047     -1.02960     11.87524        -0.000700     -0.000505      0.000747
     -0.10608     -4.39475      4.69701         0.006883      0.003483     -0.004016
      0.63970     -3.50162      7.71056        -0.000154      0.000041     -0.000375
      0.78457      5.61751      6.63689        -0.000930      0.000555      0.000152
      0.75826      1.12635      2.92707        -0.000478     -0.000330      0.001186
      0.85740     -1.82347      9.80913        -0.001760     -0.000357      0.000039
      0.84084      1.40233      6.87658        -0.000648     -0.000159     -0.000908
      1.41922     -4.96460      9.80068        -0.001206     -0.000178     -0.000237
      1.88527     -1.21470      7.46506        -0.000423      0.000235      0.000768
      1.80626     -0.40516      4.86604         0.001311     -0.000417      0.000319
     -2.12433      1.10443     12.19103         0.000053      0.000141     -0.000177
      2.03703     -1.32887     12.14479        -0.000289     -0.000324     -0.000554
     -1.80557      5.86608      7.25424        -0.000947     -0.000578      0.000303
      3.34923      1.15014      3.34268        -0.000307     -0.000245     -0.001182
      3.64840      0.88873      6.63774        -0.000267     -0.000176      0.000866
      4.47256      3.40347      6.94000        -0.000260     -0.000268      0.000309
     -4.66674     -1.82380      8.16488        -0.000939      0.000014      0.000048
     -1.93174     -0.22795      8.19236        -0.000724     -0.000310      0.000074
     -1.91600     -0.27635     11.34550        -0.000636     -0.000317      0.000327
     -0.71675      5.03926      6.38968        -0.001296      0.000182     -0.000247
     -0.60850      1.92936      6.48555        -0.001457     -0.000112     -0.000333
     -0.56974      1.96537      3.31599        -0.001126     -0.000392      0.000519
      0.67315     -1.93122      8.20194        -0.001391     -0.000145     -0.000181
      0.70596     -1.92784     11.41216        -0.001271     -0.000505      0.000236
      0.81590     -5.01056      8.30024        -0.000799     -0.000015     -0.000939
      2.01744      0.22681      3.39301        -0.000258     -0.000547      0.000172
      4.87276      1.87616      6.46765        -0.000722     -0.000308     -0.000026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90636476 eV

  ML energy  without entropy=     -320.90636476  ML energy(sigma->0) =     -320.90636476

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.99336432 E(eV): -.32090636E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2224  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34729   -14.10806   -14.04500     0.74034    -0.49024    -0.84515
  in kB     -28.57017   -28.09379   -27.96821     1.47425    -0.97622    -1.68297
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.570     -28.094     -27.968       1.474      -0.976      -1.683
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07294      0.22568      6.51662        -0.000407     -0.000096      0.000682
      0.90795     -3.87745      4.82581         0.005567      0.001229     -0.001066
      2.09719     -3.17685      4.91919         0.005631      0.000651      0.001926
      1.86627     -2.02374      4.88941         0.001230      0.000192      0.000153
     -1.26372      3.44625      8.92750         0.002043      0.000085      0.000989
      2.57352     -3.41436      5.88340         0.000666      0.000367      0.000896
     -1.13160      5.14856      4.82971        -0.000870      0.000632     -0.000085
     -4.24626     -3.35800      7.82308        -0.000336     -0.000138      0.000809
     -3.40506     -0.83813      7.89857        -0.000465     -0.000041      0.000086
     -1.79125      0.17504      9.77819         0.000363     -0.000847      0.000108
     -1.80460      1.37986      2.45522         0.000107     -0.000137     -0.000773
     -1.78973      1.15146      7.33519        -0.000376      0.000249      0.000714
     -0.93883      1.82043      4.89409        -0.001787     -0.000594      0.000018
     -0.77558      3.50679      6.93633        -0.000193     -0.000004     -0.000592
     -0.79491     -1.31423      7.78788        -0.000540     -0.000024     -0.000785
     -0.58052     -1.02963     11.87530        -0.000694     -0.000503      0.000741
     -0.10558     -4.39452      4.69674         0.006820      0.003464     -0.003989
      0.63968     -3.50161      7.71054        -0.000148      0.000040     -0.000373
      0.78450      5.61755      6.63689        -0.000922      0.000546      0.000157
      0.75823      1.12632      2.92715        -0.000473     -0.000325      0.001177
      0.85727     -1.82349      9.80913        -0.001743     -0.000355      0.000038
      0.84079      1.40231      6.87652        -0.000642     -0.000153     -0.000902
      1.41913     -4.96462      9.80066        -0.001194     -0.000177     -0.000236
      1.88524     -1.21468      7.46512        -0.000419      0.000235      0.000763
      1.80635     -0.40519      4.86606         0.001302     -0.000411      0.000316
     -2.12433      1.10444     12.19102         0.000054      0.000137     -0.000175
      2.03701     -1.32890     12.14475        -0.000286     -0.000320     -0.000549
     -1.80563      5.86604      7.25426        -0.000939     -0.000572      0.000302
      3.34921      1.15012      3.34260        -0.000303     -0.000241     -0.001174
      3.64838      0.88872      6.63780        -0.000264     -0.000174      0.000859
      4.47253      3.40346      6.94002        -0.000254     -0.000267      0.000307
     -4.66678     -1.82380      8.16489        -0.000932      0.000014      0.000048
     -1.93177     -0.22796      8.19237        -0.000717     -0.000313      0.000073
     -1.91603     -0.27635     11.34551        -0.000633     -0.000320      0.000327
     -0.71680      5.03926      6.38967        -0.001287      0.000181     -0.000243
     -0.60856      1.92936      6.48554        -0.001447     -0.000113     -0.000330
     -0.56978      1.96535      3.31601        -0.001118     -0.000392      0.000517
      0.67309     -1.93123      8.20193        -0.001376     -0.000143     -0.000179
      0.70591     -1.92786     11.41217        -0.001258     -0.000503      0.000235
      0.81586     -5.01056      8.30021        -0.000789     -0.000015     -0.000933
      2.01742      0.22679      3.39302        -0.000254     -0.000539      0.000172
      4.87273      1.87615      6.46765        -0.000712     -0.000308     -0.000027
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90638228 eV

  ML energy  without entropy=     -320.90638228  ML energy(sigma->0) =     -320.90638228

      MLFF:  cpu time      0.0098: real time      0.0152
     LOOP+:  cpu time      0.0098: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.99489365 E(eV): -.32090638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2225  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34709   -14.10779   -14.04563     0.74061    -0.48988    -0.84527
  in kB     -28.56978   -28.09325   -27.96947     1.47479    -0.97552    -1.68320
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.569     -28.093     -27.969       1.475      -0.976      -1.683
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07292      0.22568      6.51665        -0.000404     -0.000091      0.000677
      0.90849     -3.87734      4.82572         0.005516      0.001225     -0.001060
      2.09773     -3.17680      4.91938         0.005577      0.000648      0.001910
      1.86674     -2.02367      4.88947         0.001219      0.000192      0.000151
     -1.26294      3.44628      8.92787         0.002026      0.000085      0.000981
      2.57378     -3.41423      5.88374         0.000658      0.000366      0.000887
     -1.13167      5.14860      4.82970        -0.000860      0.000634     -0.000083
     -4.24628     -3.35801      7.82313        -0.000337     -0.000138      0.000807
     -3.40510     -0.83813      7.89858        -0.000459     -0.000044      0.000079
     -1.79122      0.17499      9.77820         0.000355     -0.000845      0.000107
     -1.80459      1.37986      2.45516         0.000108     -0.000139     -0.000768
     -1.78976      1.15148      7.33524        -0.000370      0.000247      0.000710
     -0.93896      1.82040      4.89409        -0.001774     -0.000595      0.000019
     -0.77559      3.50679      6.93629        -0.000198     -0.000005     -0.000591
     -0.79495     -1.31423      7.78782        -0.000534     -0.000026     -0.000778
     -0.58057     -1.02966     11.87535        -0.000688     -0.000501      0.000734
     -0.10509     -4.39429      4.69646         0.006756      0.003445     -0.003961
      0.63967     -3.50161      7.71051        -0.000142      0.000040     -0.000371
      0.78443      5.61759      6.63690        -0.000914      0.000538      0.000162
      0.75819      1.12630      2.92723        -0.000467     -0.000321      0.001168
      0.85715     -1.82352      9.80913        -0.001727     -0.000354      0.000038
      0.84074      1.40230      6.87646        -0.000636     -0.000148     -0.000896
      1.41905     -4.96463      9.80064        -0.001183     -0.000176     -0.000235
      1.88521     -1.21467      7.46517        -0.000415      0.000236      0.000757
      1.80644     -0.40522      4.86608         0.001292     -0.000405      0.000313
     -2.12433      1.10446     12.19101         0.000054      0.000133     -0.000174
      2.03699     -1.32892     12.14471        -0.000284     -0.000316     -0.000544
     -1.80570      5.86600      7.25428        -0.000932     -0.000567      0.000301
      3.34919      1.15009      3.34252        -0.000298     -0.000235     -0.001167
      3.64835      0.88871      6.63786        -0.000261     -0.000171      0.000852
      4.47251      3.40344      6.94004        -0.000248     -0.000266      0.000306
     -4.66682     -1.82380      8.16489        -0.000925      0.000015      0.000048
     -1.93180     -0.22797      8.19237        -0.000711     -0.000315      0.000072
     -1.91605     -0.27636     11.34552        -0.000629     -0.000323      0.000328
     -0.71685      5.03927      6.38966        -0.001278      0.000181     -0.000239
     -0.60861      1.92936      6.48552        -0.001438     -0.000114     -0.000328
     -0.56982      1.96534      3.31603        -0.001111     -0.000392      0.000515
      0.67303     -1.93123      8.20192        -0.001361     -0.000142     -0.000177
      0.70586     -1.92788     11.41218        -0.001245     -0.000500      0.000234
      0.81583     -5.01056      8.30017        -0.000779     -0.000016     -0.000927
      2.01741      0.22676      3.39303        -0.000251     -0.000532      0.000172
      4.87270      1.87614      6.46765        -0.000703     -0.000307     -0.000028
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90639965 eV

  ML energy  without entropy=     -320.90639965  ML energy(sigma->0) =     -320.90639965

      MLFF:  cpu time      0.0102: real time      0.0145
     LOOP+:  cpu time      0.0102: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.99642273 E(eV): -.32090640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2226  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34689   -14.10752   -14.04627     0.74088    -0.48953    -0.84538
  in kB     -28.56938   -28.09272   -27.97073     1.47533    -0.97481    -1.68343
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.569     -28.093     -27.971       1.475      -0.975      -1.683
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07291      0.22567      6.51668        -0.000401     -0.000085      0.000673
      0.90902     -3.87724      4.82562         0.005466      0.001220     -0.001055
      2.09827     -3.17674      4.91956         0.005524      0.000645      0.001894
      1.86721     -2.02361      4.88953         0.001209      0.000192      0.000149
     -1.26217      3.44631      8.92824         0.002009      0.000084      0.000973
      2.57405     -3.41410      5.88408         0.000650      0.000364      0.000880
     -1.13173      5.14863      4.82970        -0.000850      0.000636     -0.000082
     -4.24630     -3.35802      7.82318        -0.000339     -0.000137      0.000804
     -3.40513     -0.83813      7.89860        -0.000454     -0.000047      0.000073
     -1.79119      0.17493      9.77821         0.000347     -0.000844      0.000106
     -1.80459      1.37986      2.45511         0.000109     -0.000142     -0.000763
     -1.78979      1.15149      7.33528        -0.000364      0.000244      0.000706
     -0.93908      1.82037      4.89409        -0.001762     -0.000597      0.000019
     -0.77559      3.50679      6.93625        -0.000203     -0.000006     -0.000589
     -0.79499     -1.31423      7.78776        -0.000528     -0.000027     -0.000770
     -0.58061     -1.02970     11.87540        -0.000682     -0.000500      0.000727
     -0.10460     -4.39406      4.69619         0.006694      0.003426     -0.003933
      0.63965     -3.50161      7.71049        -0.000137      0.000040     -0.000369
      0.78437      5.61764      6.63690        -0.000906      0.000530      0.000167
      0.75816      1.12627      2.92731        -0.000462     -0.000316      0.001158
      0.85703     -1.82354      9.80913        -0.001711     -0.000353      0.000037
      0.84070      1.40228      6.87639        -0.000630     -0.000143     -0.000890
      1.41896     -4.96464      9.80063        -0.001172     -0.000175     -0.000234
      1.88518     -1.21466      7.46522        -0.000410      0.000237      0.000751
      1.80653     -0.40525      4.86610         0.001282     -0.000399      0.000309
     -2.12433      1.10447     12.19099         0.000055      0.000130     -0.000173
      2.03697     -1.32894     12.14467        -0.000282     -0.000313     -0.000539
     -1.80577      5.86596      7.25430        -0.000924     -0.000561      0.000299
      3.34917      1.15007      3.34244        -0.000292     -0.000230     -0.001159
      3.64833      0.88870      6.63792        -0.000258     -0.000169      0.000845
      4.47249      3.40342      6.94006        -0.000242     -0.000264      0.000305
     -4.66685     -1.82380      8.16489        -0.000918      0.000016      0.000049
     -1.93183     -0.22797      8.19237        -0.000704     -0.000317      0.000071
     -1.91608     -0.27637     11.34553        -0.000626     -0.000326      0.000329
     -0.71690      5.03928      6.38965        -0.001268      0.000180     -0.000235
     -0.60867      1.92935      6.48551        -0.001428     -0.000114     -0.000325
     -0.56987      1.96533      3.31604        -0.001104     -0.000392      0.000513
      0.67297     -1.93124      8.20192        -0.001346     -0.000140     -0.000175
      0.70580     -1.92790     11.41219        -0.001233     -0.000498      0.000233
      0.81579     -5.01056      8.30013        -0.000769     -0.000016     -0.000921
      2.01740      0.22674      3.39303        -0.000247     -0.000525      0.000172
      4.87267      1.87613      6.46765        -0.000694     -0.000307     -0.000029
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90641687 eV

  ML energy  without entropy=     -320.90641687  ML energy(sigma->0) =     -320.90641687

      MLFF:  cpu time      0.0119: real time      0.0120
     LOOP+:  cpu time      0.0119: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.99795157 E(eV): -.32090642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2227  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34669   -14.10726   -14.04690     0.74115    -0.48917    -0.84550
  in kB     -28.56897   -28.09218   -27.97199     1.47587    -0.97410    -1.68366
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.569     -28.092     -27.972       1.476      -0.974      -1.684
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07289      0.22566      6.51670        -0.000397     -0.000080      0.000668
      0.90956     -3.87713      4.82553         0.005415      0.001216     -0.001049
      2.09881     -3.17669      4.91975         0.005471      0.000641      0.001877
      1.86767     -2.02354      4.88960         0.001198      0.000191      0.000147
     -1.26139      3.44634      8.92861         0.001991      0.000084      0.000966
      2.57432     -3.41396      5.88442         0.000642      0.000362      0.000872
     -1.13180      5.14867      4.82969        -0.000840      0.000639     -0.000080
     -4.24631     -3.35803      7.82323        -0.000340     -0.000137      0.000802
     -3.40517     -0.83812      7.89861        -0.000448     -0.000050      0.000066
     -1.79116      0.17488      9.77821         0.000339     -0.000842      0.000106
     -1.80458      1.37985      2.45506         0.000110     -0.000144     -0.000758
     -1.78982      1.15151      7.33533        -0.000359      0.000241      0.000702
     -0.93920      1.82033      4.89410        -0.001750     -0.000598      0.000019
     -0.77560      3.50679      6.93622        -0.000207     -0.000007     -0.000588
     -0.79503     -1.31423      7.78771        -0.000522     -0.000029     -0.000763
     -0.58066     -1.02973     11.87545        -0.000675     -0.000498      0.000721
     -0.10410     -4.39383      4.69592         0.006632      0.003407     -0.003906
      0.63963     -3.50160      7.71046        -0.000131      0.000040     -0.000367
      0.78430      5.61768      6.63690        -0.000898      0.000522      0.000172
      0.75812      1.12624      2.92739        -0.000457     -0.000312      0.001149
      0.85690     -1.82356      9.80914        -0.001694     -0.000352      0.000037
      0.84065      1.40227      6.87633        -0.000623     -0.000138     -0.000884
      1.41887     -4.96465      9.80061        -0.001161     -0.000174     -0.000232
      1.88515     -1.21464      7.46527        -0.000406      0.000238      0.000745
      1.80662     -0.40529      4.86612         0.001272     -0.000393      0.000305
     -2.12432      1.10448     12.19098         0.000055      0.000126     -0.000171
      2.03694     -1.32897     12.14464        -0.000280     -0.000309     -0.000534
     -1.80583      5.86591      7.25432        -0.000917     -0.000556      0.000298
      3.34914      1.15006      3.34235        -0.000287     -0.000224     -0.001151
      3.64831      0.88868      6.63798        -0.000255     -0.000167      0.000838
      4.47246      3.40341      6.94008        -0.000237     -0.000263      0.000303
     -4.66689     -1.82380      8.16489        -0.000910      0.000017      0.000049
     -1.93186     -0.22798      8.19237        -0.000698     -0.000319      0.000069
     -1.91610     -0.27638     11.34554        -0.000622     -0.000329      0.000329
     -0.71695      5.03928      6.38964        -0.001258      0.000179     -0.000231
     -0.60873      1.92935      6.48550        -0.001419     -0.000115     -0.000322
     -0.56991      1.96531      3.31606        -0.001097     -0.000392      0.000510
      0.67291     -1.93124      8.20191        -0.001330     -0.000139     -0.000173
      0.70575     -1.92792     11.41220        -0.001220     -0.000495      0.000231
      0.81576     -5.01056      8.30010        -0.000759     -0.000016     -0.000915
      2.01739      0.22671      3.39304        -0.000244     -0.000518      0.000173
      4.87264      1.87612      6.46765        -0.000684     -0.000306     -0.000030
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90643394 eV

  ML energy  without entropy=     -320.90643394  ML energy(sigma->0) =     -320.90643394

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   3.99948015 E(eV): -.32090643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2228  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34648   -14.10699   -14.04753     0.74143    -0.48882    -0.84561
  in kB     -28.56856   -28.09164   -27.97324     1.47642    -0.97340    -1.68389
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.568     -28.092     -27.973       1.476      -0.973      -1.684
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07287      0.22565      6.51673        -0.000394     -0.000075      0.000664
      0.91009     -3.87702      4.82543         0.005364      0.001211     -0.001044
      2.09935     -3.17663      4.91993         0.005419      0.000638      0.001860
      1.86814     -2.02348      4.88966         0.001188      0.000191      0.000145
     -1.26061      3.44638      8.92898         0.001973      0.000083      0.000959
      2.57459     -3.41383      5.88476         0.000635      0.000360      0.000865
     -1.13186      5.14870      4.82968        -0.000830      0.000640     -0.000079
     -4.24633     -3.35804      7.82329        -0.000342     -0.000137      0.000800
     -3.40520     -0.83812      7.89862        -0.000442     -0.000053      0.000060
     -1.79113      0.17483      9.77822         0.000331     -0.000841      0.000105
     -1.80458      1.37984      2.45501         0.000111     -0.000146     -0.000754
     -1.78985      1.15153      7.33538        -0.000353      0.000238      0.000699
     -0.93932      1.82030      4.89410        -0.001737     -0.000599      0.000019
     -0.77560      3.50679      6.93618        -0.000211     -0.000008     -0.000587
     -0.79507     -1.31423      7.78765        -0.000517     -0.000031     -0.000755
     -0.58071     -1.02976     11.87551        -0.000669     -0.000497      0.000714
     -0.10361     -4.39360      4.69564         0.006570      0.003388     -0.003878
      0.63961     -3.50160      7.71044        -0.000125      0.000040     -0.000365
      0.78424      5.61773      6.63691        -0.000891      0.000514      0.000177
      0.75809      1.12622      2.92747        -0.000451     -0.000307      0.001140
      0.85678     -1.82358      9.80914        -0.001678     -0.000351      0.000036
      0.84060      1.40225      6.87627        -0.000617     -0.000133     -0.000877
      1.41879     -4.96467      9.80060        -0.001150     -0.000173     -0.000231
      1.88512     -1.21463      7.46533        -0.000402      0.000238      0.000740
      1.80671     -0.40532      4.86614         0.001262     -0.000387      0.000302
     -2.12432      1.10449     12.19097         0.000056      0.000123     -0.000170
      2.03692     -1.32899     12.14460        -0.000278     -0.000305     -0.000529
     -1.80590      5.86587      7.25434        -0.000910     -0.000551      0.000297
      3.34912      1.15004      3.34227        -0.000282     -0.000219     -0.001144
      3.64829      0.88867      6.63804        -0.000252     -0.000165      0.000831
      4.47244      3.40339      6.94010        -0.000231     -0.000262      0.000302
     -4.66693     -1.82380      8.16489        -0.000903      0.000018      0.000049
     -1.93189     -0.22799      8.19238        -0.000691     -0.000320      0.000068
     -1.91613     -0.27639     11.34555        -0.000619     -0.000331      0.000329
     -0.71701      5.03929      6.38963        -0.001249      0.000179     -0.000227
     -0.60878      1.92934      6.48548        -0.001409     -0.000115     -0.000320
     -0.56995      1.96530      3.31608        -0.001090     -0.000392      0.000508
      0.67285     -1.93125      8.20190        -0.001315     -0.000138     -0.000171
      0.70570     -1.92794     11.41220        -0.001207     -0.000493      0.000230
      0.81572     -5.01056      8.30006        -0.000749     -0.000017     -0.000909
      2.01737      0.22669      3.39305        -0.000240     -0.000511      0.000173
      4.87260      1.87610      6.46765        -0.000675     -0.000305     -0.000031
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90645086 eV

  ML energy  without entropy=     -320.90645086  ML energy(sigma->0) =     -320.90645086

      MLFF:  cpu time      0.0117: real time      0.0122
     LOOP+:  cpu time      0.0117: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.00100849 E(eV): -.32090645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2229  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34627   -14.10672   -14.04815     0.74170    -0.48847    -0.84572
  in kB     -28.56813   -28.09111   -27.97449     1.47698    -0.97270    -1.68411
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.568     -28.091     -27.974       1.477      -0.973      -1.684
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07285      0.22565      6.51676        -0.000390     -0.000070      0.000659
      0.91063     -3.87692      4.82534         0.005313      0.001206     -0.001038
      2.09989     -3.17657      4.92012         0.005367      0.000635      0.001842
      1.86861     -2.02341      4.88972         0.001177      0.000190      0.000142
     -1.25983      3.44641      8.92935         0.001955      0.000083      0.000952
      2.57485     -3.41370      5.88510         0.000628      0.000358      0.000858
     -1.13193      5.14874      4.82968        -0.000820      0.000642     -0.000078
     -4.24635     -3.35805      7.82334        -0.000343     -0.000136      0.000797
     -3.40524     -0.83812      7.89863        -0.000437     -0.000056      0.000054
     -1.79110      0.17478      9.77823         0.000324     -0.000839      0.000105
     -1.80457      1.37984      2.45496         0.000111     -0.000149     -0.000749
     -1.78988      1.15155      7.33542        -0.000349      0.000234      0.000696
     -0.93945      1.82027      4.89410        -0.001725     -0.000600      0.000019
     -0.77561      3.50679      6.93614        -0.000216     -0.000008     -0.000586
     -0.79511     -1.31423      7.78760        -0.000511     -0.000033     -0.000748
     -0.58076     -1.02979     11.87556        -0.000663     -0.000495      0.000707
     -0.10312     -4.39336      4.69537         0.006508      0.003369     -0.003850
      0.63960     -3.50160      7.71041        -0.000120      0.000040     -0.000364
      0.78417      5.61777      6.63691        -0.000883      0.000506      0.000182
      0.75805      1.12619      2.92755        -0.000446     -0.000302      0.001130
      0.85665     -1.82361      9.80914        -0.001662     -0.000350      0.000036
      0.84056      1.40223      6.87621        -0.000611     -0.000128     -0.000871
      1.41870     -4.96468      9.80058        -0.001139     -0.000172     -0.000230
      1.88509     -1.21462      7.46538        -0.000398      0.000239      0.000734
      1.80680     -0.40535      4.86616         0.001252     -0.000381      0.000299
     -2.12432      1.10451     12.19096         0.000056      0.000119     -0.000168
      2.03690     -1.32902     12.14456        -0.000276     -0.000301     -0.000524
     -1.80597      5.86583      7.25436        -0.000902     -0.000545      0.000296
      3.34910      1.15002      3.34219        -0.000278     -0.000214     -0.001136
      3.64827      0.88866      6.63810        -0.000249     -0.000162      0.000824
      4.47242      3.40337      6.94012        -0.000225     -0.000261      0.000300
     -4.66696     -1.82380      8.16489        -0.000895      0.000020      0.000049
     -1.93192     -0.22800      8.19238        -0.000684     -0.000321      0.000066
     -1.91615     -0.27640     11.34556        -0.000615     -0.000334      0.000329
     -0.71706      5.03930      6.38962        -0.001239      0.000178     -0.000223
     -0.60884      1.92934      6.48547        -0.001399     -0.000115     -0.000318
     -0.57000      1.96529      3.31610        -0.001082     -0.000392      0.000506
      0.67280     -1.93126      8.20189        -0.001300     -0.000137     -0.000169
      0.70565     -1.92796     11.41221        -0.001194     -0.000490      0.000228
      0.81569     -5.01056      8.30002        -0.000739     -0.000017     -0.000903
      2.01736      0.22666      3.39305        -0.000237     -0.000504      0.000174
      4.87257      1.87609      6.46765        -0.000666     -0.000304     -0.000031
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90646763 eV

  ML energy  without entropy=     -320.90646763  ML energy(sigma->0) =     -320.90646763

      MLFF:  cpu time      0.0100: real time      0.0147
     LOOP+:  cpu time      0.0100: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.00253657 E(eV): -.32090647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2230  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34604   -14.10645   -14.04878     0.74199    -0.48811    -0.84584
  in kB     -28.56769   -28.09057   -27.97574     1.47754    -0.97200    -1.68434
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.567     -28.091     -27.976       1.478      -0.972      -1.684
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07284      0.22564      6.51679        -0.000386     -0.000065      0.000654
      0.91116     -3.87681      4.82524         0.005262      0.001201     -0.001032
      2.10043     -3.17652      4.92030         0.005317      0.000633      0.001825
      1.86908     -2.02334      4.88978         0.001167      0.000189      0.000140
     -1.25906      3.44644      8.92972         0.001937      0.000083      0.000945
      2.57512     -3.41357      5.88544         0.000620      0.000355      0.000851
     -1.13199      5.14877      4.82967        -0.000810      0.000644     -0.000077
     -4.24637     -3.35806      7.82339        -0.000344     -0.000136      0.000794
     -3.40527     -0.83812      7.89865        -0.000431     -0.000059      0.000047
     -1.79107      0.17472      9.77823         0.000316     -0.000838      0.000104
     -1.80457      1.37983      2.45490         0.000112     -0.000151     -0.000744
     -1.78990      1.15157      7.33547        -0.000344      0.000229      0.000693
     -0.93957      1.82023      4.89410        -0.001712     -0.000600      0.000019
     -0.77562      3.50679      6.93610        -0.000220     -0.000009     -0.000584
     -0.79515     -1.31423      7.78754        -0.000506     -0.000035     -0.000740
     -0.58081     -1.02983     11.87561        -0.000657     -0.000493      0.000701
     -0.10262     -4.39313      4.69509         0.006446      0.003349     -0.003822
      0.63958     -3.50160      7.71039        -0.000114      0.000040     -0.000362
      0.78411      5.61781      6.63692        -0.000875      0.000498      0.000187
      0.75802      1.12617      2.92764        -0.000441     -0.000298      0.001121
      0.85653     -1.82363      9.80914        -0.001645     -0.000348      0.000036
      0.84051      1.40222      6.87615        -0.000605     -0.000124     -0.000865
      1.41862     -4.96469      9.80057        -0.001128     -0.000171     -0.000229
      1.88505     -1.21461      7.46543        -0.000394      0.000240      0.000728
      1.80689     -0.40538      4.86618         0.001242     -0.000376      0.000296
     -2.12432      1.10452     12.19094         0.000056      0.000116     -0.000166
      2.03688     -1.32904     12.14452        -0.000274     -0.000297     -0.000519
     -1.80603      5.86579      7.25438        -0.000895     -0.000540      0.000294
      3.34908      1.15000      3.34211        -0.000274     -0.000210     -0.001128
      3.64825      0.88864      6.63816        -0.000247     -0.000160      0.000817
      4.47240      3.40335      6.94014        -0.000220     -0.000259      0.000299
     -4.66700     -1.82380      8.16490        -0.000887      0.000021      0.000049
     -1.93195     -0.22801      8.19238        -0.000678     -0.000322      0.000065
     -1.91618     -0.27640     11.34558        -0.000611     -0.000336      0.000328
     -0.71711      5.03930      6.38961        -0.001229      0.000177     -0.000219
     -0.60890      1.92934      6.48546        -0.001389     -0.000115     -0.000316
     -0.57004      1.96527      3.31612        -0.001075     -0.000392      0.000504
      0.67274     -1.93126      8.20189        -0.001284     -0.000137     -0.000167
      0.70560     -1.92797     11.41222        -0.001182     -0.000488      0.000226
      0.81565     -5.01056      8.29999        -0.000728     -0.000017     -0.000897
      2.01735      0.22664      3.39306        -0.000233     -0.000496      0.000173
      4.87254      1.87608      6.46765        -0.000657     -0.000304     -0.000032
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90648425 eV

  ML energy  without entropy=     -320.90648425  ML energy(sigma->0) =     -320.90648425

      MLFF:  cpu time      0.0103: real time      0.0127
     LOOP+:  cpu time      0.0103: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.00406442 E(eV): -.32090648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2231  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34582   -14.10617   -14.04940     0.74227    -0.48776    -0.84595
  in kB     -28.56723   -28.09003   -27.97698     1.47811    -0.97130    -1.68456
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.567     -28.090     -27.977       1.478      -0.971      -1.685
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07282      0.22563      6.51681        -0.000382     -0.000059      0.000650
      0.91170     -3.87670      4.82515         0.005212      0.001196     -0.001027
      2.10097     -3.17646      4.92048         0.005267      0.000631      0.001808
      1.86955     -2.02328      4.88984         0.001156      0.000188      0.000138
     -1.25828      3.44647      8.93009         0.001919      0.000083      0.000938
      2.57538     -3.41343      5.88578         0.000613      0.000353      0.000843
     -1.13205      5.14881      4.82966        -0.000800      0.000646     -0.000076
     -4.24639     -3.35806      7.82344        -0.000345     -0.000136      0.000792
     -3.40531     -0.83812      7.89866        -0.000426     -0.000062      0.000041
     -1.79104      0.17467      9.77824         0.000308     -0.000836      0.000104
     -1.80456      1.37983      2.45485         0.000113     -0.000153     -0.000739
     -1.78993      1.15159      7.33552        -0.000340      0.000225      0.000690
     -0.93969      1.82019      4.89410        -0.001699     -0.000601      0.000019
     -0.77562      3.50679      6.93607        -0.000224     -0.000010     -0.000583
     -0.79519     -1.31423      7.78749        -0.000500     -0.000036     -0.000733
     -0.58086     -1.02986     11.87566        -0.000651     -0.000491      0.000694
     -0.10213     -4.39290      4.69482         0.006383      0.003329     -0.003794
      0.63957     -3.50159      7.71036        -0.000109      0.000040     -0.000360
      0.78404      5.61786      6.63692        -0.000868      0.000490      0.000192
      0.75798      1.12614      2.92772        -0.000436     -0.000293      0.001112
      0.85640     -1.82365      9.80915        -0.001629     -0.000347      0.000037
      0.84046      1.40220      6.87609        -0.000598     -0.000119     -0.000858
      1.41853     -4.96470      9.80055        -0.001117     -0.000170     -0.000227
      1.88502     -1.21459      7.46548        -0.000390      0.000240      0.000722
      1.80698     -0.40541      4.86621         0.001232     -0.000370      0.000294
     -2.12431      1.10453     12.19093         0.000057      0.000113     -0.000165
      2.03686     -1.32906     12.14448        -0.000271     -0.000294     -0.000514
     -1.80610      5.86575      7.25440        -0.000888     -0.000534      0.000293
      3.34906      1.14998      3.34202        -0.000272     -0.000207     -0.001121
      3.64823      0.88863      6.63823        -0.000244     -0.000158      0.000810
      4.47237      3.40334      6.94016        -0.000214     -0.000258      0.000297
     -4.66704     -1.82380      8.16490        -0.000879      0.000023      0.000049
     -1.93197     -0.22802      8.19239        -0.000672     -0.000323      0.000063
     -1.91620     -0.27641     11.34559        -0.000607     -0.000339      0.000327
     -0.71716      5.03931      6.38960        -0.001219      0.000176     -0.000215
     -0.60895      1.92933      6.48545        -0.001378     -0.000115     -0.000314
     -0.57009      1.96526      3.31614        -0.001068     -0.000392      0.000502
      0.67268     -1.93127      8.20188        -0.001269     -0.000136     -0.000165
      0.70554     -1.92799     11.41223        -0.001169     -0.000485      0.000223
      0.81562     -5.01057      8.29995        -0.000718     -0.000016     -0.000890
      2.01734      0.22662      3.39307        -0.000229     -0.000488      0.000173
      4.87251      1.87607      6.46765        -0.000648     -0.000302     -0.000033
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90650073 eV

  ML energy  without entropy=     -320.90650073  ML energy(sigma->0) =     -320.90650073

      MLFF:  cpu time      0.0113: real time      0.0120
     LOOP+:  cpu time      0.0113: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.00559201 E(eV): -.32090650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2232  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34558   -14.10590   -14.05002     0.74256    -0.48741    -0.84606
  in kB     -28.56677   -28.08948   -27.97821     1.47868    -0.97060    -1.68478
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.566     -28.089     -27.978       1.479      -0.971      -1.685
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07280      0.22563      6.51684        -0.000379     -0.000055      0.000645
      0.91223     -3.87660      4.82505         0.005162      0.001191     -0.001021
      2.10151     -3.17641      4.92067         0.005217      0.000630      0.001793
      1.87002     -2.02321      4.88990         0.001145      0.000187      0.000136
     -1.25750      3.44650      8.93046         0.001902      0.000082      0.000930
      2.57565     -3.41330      5.88612         0.000605      0.000351      0.000835
     -1.13212      5.14885      4.82966        -0.000790      0.000648     -0.000075
     -4.24641     -3.35807      7.82349        -0.000347     -0.000136      0.000789
     -3.40534     -0.83812      7.89867        -0.000421     -0.000065      0.000035
     -1.79101      0.17461      9.77825         0.000301     -0.000835      0.000105
     -1.80456      1.37982      2.45480         0.000113     -0.000155     -0.000734
     -1.78996      1.15161      7.33557        -0.000336      0.000221      0.000687
     -0.93981      1.82016      4.89410        -0.001686     -0.000602      0.000019
     -0.77563      3.50679      6.93603        -0.000228     -0.000010     -0.000582
     -0.79523     -1.31423      7.78743        -0.000494     -0.000038     -0.000725
     -0.58091     -1.02989     11.87572        -0.000645     -0.000489      0.000688
     -0.10164     -4.39266      4.69454         0.006320      0.003308     -0.003766
      0.63955     -3.50159      7.71034        -0.000104      0.000041     -0.000358
      0.78397      5.61790      6.63693        -0.000860      0.000482      0.000197
      0.75795      1.12612      2.92780        -0.000431     -0.000288      0.001102
      0.85628     -1.82368      9.80915        -0.001612     -0.000346      0.000037
      0.84042      1.40219      6.87602        -0.000592     -0.000114     -0.000852
      1.41844     -4.96472      9.80053        -0.001107     -0.000169     -0.000226
      1.88499     -1.21458      7.46554        -0.000386      0.000241      0.000716
      1.80708     -0.40544      4.86623         0.001222     -0.000365      0.000293
     -2.12431      1.10454     12.19092         0.000057      0.000110     -0.000163
      2.03684     -1.32909     12.14444        -0.000269     -0.000290     -0.000509
     -1.80617      5.86571      7.25441        -0.000880     -0.000529      0.000292
      3.34903      1.14996      3.34194        -0.000270     -0.000203     -0.001113
      3.64821      0.88862      6.63829        -0.000242     -0.000156      0.000803
      4.47235      3.40332      6.94018        -0.000209     -0.000257      0.000296
     -4.66708     -1.82380      8.16490        -0.000871      0.000024      0.000049
     -1.93200     -0.22803      8.19239        -0.000665     -0.000324      0.000062
     -1.91623     -0.27642     11.34560        -0.000603     -0.000341      0.000326
     -0.71721      5.03932      6.38958        -0.001210      0.000175     -0.000211
     -0.60901      1.92933      6.48543        -0.001368     -0.000114     -0.000312
     -0.57013      1.96524      3.31616        -0.001060     -0.000392      0.000500
      0.67262     -1.93127      8.20187        -0.001254     -0.000135     -0.000163
      0.70549     -1.92801     11.41224        -0.001157     -0.000483      0.000221
      0.81559     -5.01057      8.29992        -0.000707     -0.000016     -0.000884
      2.01733      0.22659      3.39307        -0.000224     -0.000480      0.000171
      4.87248      1.87606      6.46765        -0.000639     -0.000301     -0.000034
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90651706 eV

  ML energy  without entropy=     -320.90651706  ML energy(sigma->0) =     -320.90651706

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.00711936 E(eV): -.32090652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2233  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34535   -14.10563   -14.05064     0.74285    -0.48706    -0.84617
  in kB     -28.56630   -28.08894   -27.97944     1.47926    -0.96990    -1.68500
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.566     -28.089     -27.979       1.479      -0.970      -1.685
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07278      0.22562      6.51687        -0.000375     -0.000050      0.000639
      0.91276     -3.87649      4.82496         0.005111      0.001186     -0.001014
      2.10205     -3.17635      4.92085         0.005168      0.000628      0.001777
      1.87048     -2.02314      4.88996         0.001134      0.000186      0.000134
     -1.25673      3.44653      8.93083         0.001885      0.000081      0.000922
      2.57591     -3.41317      5.88646         0.000598      0.000349      0.000828
     -1.13218      5.14888      4.82965        -0.000780      0.000649     -0.000073
     -4.24643     -3.35808      7.82355        -0.000348     -0.000136      0.000786
     -3.40538     -0.83812      7.89868        -0.000415     -0.000068      0.000029
     -1.79098      0.17456      9.77825         0.000293     -0.000833      0.000105
     -1.80455      1.37982      2.45474         0.000114     -0.000157     -0.000730
     -1.78999      1.15163      7.33561        -0.000331      0.000216      0.000685
     -0.93994      1.82012      4.89410        -0.001673     -0.000603      0.000019
     -0.77564      3.50679      6.93599        -0.000232     -0.000011     -0.000581
     -0.79527     -1.31423      7.78737        -0.000489     -0.000040     -0.000718
     -0.58096     -1.02993     11.87577        -0.000639     -0.000487      0.000681
     -0.10115     -4.39243      4.69426         0.006257      0.003288     -0.003738
      0.63954     -3.50159      7.71031        -0.000098      0.000041     -0.000356
      0.78391      5.61794      6.63693        -0.000852      0.000474      0.000202
      0.75791      1.12609      2.92788        -0.000426     -0.000284      0.001093
      0.85615     -1.82370      9.80915        -0.001596     -0.000344      0.000037
      0.84037      1.40217      6.87596        -0.000586     -0.000109     -0.000845
      1.41836     -4.96473      9.80052        -0.001096     -0.000169     -0.000224
      1.88496     -1.21456      7.46559        -0.000382      0.000241      0.000710
      1.80717     -0.40548      4.86625         0.001212     -0.000360      0.000292
     -2.12431      1.10456     12.19091         0.000058      0.000107     -0.000162
      2.03682     -1.32911     12.14440        -0.000267     -0.000286     -0.000504
     -1.80623      5.86566      7.25443        -0.000873     -0.000523      0.000291
      3.34901      1.14994      3.34186        -0.000268     -0.000201     -0.001105
      3.64819      0.88861      6.63835        -0.000239     -0.000154      0.000796
      4.47233      3.40330      6.94020        -0.000203     -0.000256      0.000294
     -4.66711     -1.82380      8.16490        -0.000863      0.000026      0.000049
     -1.93203     -0.22804      8.19239        -0.000659     -0.000325      0.000060
     -1.91625     -0.27643     11.34561        -0.000599     -0.000344      0.000325
     -0.71726      5.03932      6.38957        -0.001200      0.000174     -0.000207
     -0.60907      1.92933      6.48542        -0.001357     -0.000114     -0.000310
     -0.57017      1.96523      3.31618        -0.001052     -0.000393      0.000497
      0.67257     -1.93128      8.20187        -0.001239     -0.000135     -0.000161
      0.70544     -1.92803     11.41225        -0.001144     -0.000481      0.000219
      0.81555     -5.01057      8.29988        -0.000696     -0.000015     -0.000878
      2.01732      0.22657      3.39308        -0.000220     -0.000471      0.000169
      4.87245      1.87605      6.46765        -0.000630     -0.000300     -0.000034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90653323 eV

  ML energy  without entropy=     -320.90653323  ML energy(sigma->0) =     -320.90653323

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.00864646 E(eV): -.32090653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2234  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34510   -14.10535   -14.05125     0.74314    -0.48671    -0.84628
  in kB     -28.56582   -28.08839   -27.98066     1.47984    -0.96921    -1.68523
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.565     -28.088     -27.981       1.480      -0.969      -1.685
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07277      0.22561      6.51690        -0.000371     -0.000045      0.000634
      0.91330     -3.87638      4.82486         0.005060      0.001181     -0.001008
      2.10259     -3.17629      4.92104         0.005118      0.000627      0.001762
      1.87095     -2.02308      4.89002         0.001123      0.000185      0.000132
     -1.25595      3.44656      8.93120         0.001868      0.000080      0.000914
      2.57617     -3.41303      5.88680         0.000590      0.000347      0.000820
     -1.13225      5.14892      4.82964        -0.000770      0.000651     -0.000072
     -4.24645     -3.35809      7.82360        -0.000349     -0.000136      0.000783
     -3.40541     -0.83812      7.89869        -0.000410     -0.000071      0.000023
     -1.79095      0.17451      9.77826         0.000285     -0.000831      0.000105
     -1.80454      1.37981      2.45469         0.000114     -0.000159     -0.000725
     -1.79002      1.15165      7.33566        -0.000327      0.000212      0.000681
     -0.94006      1.82009      4.89410        -0.001660     -0.000603      0.000020
     -0.77565      3.50679      6.93595        -0.000236     -0.000012     -0.000579
     -0.79531     -1.31423      7.78732        -0.000483     -0.000041     -0.000711
     -0.58101     -1.02996     11.87582        -0.000633     -0.000485      0.000675
     -0.10066     -4.39219      4.69399         0.006195      0.003267     -0.003710
      0.63952     -3.50159      7.71029        -0.000093      0.000041     -0.000354
      0.78384      5.61798      6.63694        -0.000845      0.000466      0.000207
      0.75788      1.12607      2.92796        -0.000421     -0.000279      0.001084
      0.85603     -1.82372      9.80915        -0.001580     -0.000343      0.000037
      0.84032      1.40216      6.87590        -0.000580     -0.000105     -0.000839
      1.41827     -4.96474      9.80050        -0.001085     -0.000168     -0.000223
      1.88493     -1.21455      7.46564        -0.000378      0.000242      0.000704
      1.80726     -0.40551      4.86627         0.001202     -0.000355      0.000291
     -2.12431      1.10457     12.19089         0.000058      0.000104     -0.000160
      2.03680     -1.32913     12.14436        -0.000264     -0.000282     -0.000498
     -1.80630      5.86562      7.25445        -0.000866     -0.000518      0.000290
      3.34899      1.14992      3.34178        -0.000266     -0.000198     -0.001098
      3.64817      0.88859      6.63841        -0.000237     -0.000151      0.000788
      4.47231      3.40328      6.94022        -0.000198     -0.000255      0.000293
     -4.66715     -1.82380      8.16490        -0.000855      0.000028      0.000049
     -1.93206     -0.22805      8.19239        -0.000653     -0.000327      0.000059
     -1.91628     -0.27644     11.34562        -0.000595     -0.000346      0.000324
     -0.71731      5.03933      6.38956        -0.001190      0.000173     -0.000204
     -0.60913      1.92932      6.48541        -0.001346     -0.000113     -0.000308
     -0.57022      1.96522      3.31620        -0.001045     -0.000393      0.000494
      0.67251     -1.93128      8.20186        -0.001224     -0.000134     -0.000160
      0.70539     -1.92805     11.41226        -0.001132     -0.000479      0.000216
      0.81552     -5.01057      8.29984        -0.000685     -0.000014     -0.000871
      2.01730      0.22654      3.39309        -0.000215     -0.000462      0.000168
      4.87242      1.87604      6.46765        -0.000622     -0.000299     -0.000035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90654927 eV

  ML energy  without entropy=     -320.90654927  ML energy(sigma->0) =     -320.90654927

      MLFF:  cpu time      0.0098: real time      0.0177
     LOOP+:  cpu time      0.0098: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.01017332 E(eV): -.32090655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2235  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34486   -14.10508   -14.05187     0.74344    -0.48636    -0.84639
  in kB     -28.56533   -28.08784   -27.98188     1.48043    -0.96851    -1.68544
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.565     -28.088     -27.982       1.481      -0.969      -1.685
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07275      0.22561      6.51693        -0.000368     -0.000040      0.000629
      0.91383     -3.87627      4.82476         0.005010      0.001175     -0.001002
      2.10312     -3.17624      4.92122         0.005069      0.000625      0.001745
      1.87142     -2.02301      4.89008         0.001112      0.000184      0.000131
     -1.25517      3.44660      8.93157         0.001851      0.000080      0.000906
      2.57644     -3.41290      5.88714         0.000583      0.000345      0.000813
     -1.13231      5.14896      4.82964        -0.000760      0.000652     -0.000071
     -4.24647     -3.35810      7.82365        -0.000350     -0.000135      0.000780
     -3.40545     -0.83812      7.89870        -0.000405     -0.000074      0.000017
     -1.79092      0.17445      9.77827         0.000278     -0.000829      0.000105
     -1.80454      1.37980      2.45464         0.000115     -0.000161     -0.000720
     -1.79005      1.15167      7.33571        -0.000323      0.000209      0.000678
     -0.94018      1.82005      4.89410        -0.001648     -0.000604      0.000020
     -0.77566      3.50679      6.93591        -0.000240     -0.000012     -0.000578
     -0.79535     -1.31423      7.78726        -0.000477     -0.000043     -0.000703
     -0.58106     -1.02999     11.87587        -0.000628     -0.000483      0.000668
     -0.10017     -4.39195      4.69371         0.006133      0.003246     -0.003682
      0.63951     -3.50158      7.71026        -0.000088      0.000040     -0.000352
      0.78378      5.61803      6.63694        -0.000837      0.000459      0.000212
      0.75784      1.12604      2.92805        -0.000416     -0.000274      0.001074
      0.85590     -1.82374      9.80915        -0.001563     -0.000341      0.000037
      0.84028      1.40214      6.87584        -0.000574     -0.000100     -0.000832
      1.41819     -4.96475      9.80049        -0.001074     -0.000167     -0.000221
      1.88490     -1.21454      7.46569        -0.000374      0.000242      0.000698
      1.80735     -0.40554      4.86629         0.001192     -0.000350      0.000290
     -2.12430      1.10458     12.19088         0.000059      0.000101     -0.000158
      2.03678     -1.32916     12.14432        -0.000262     -0.000278     -0.000493
     -1.80637      5.86558      7.25447        -0.000859     -0.000512      0.000289
      3.34897      1.14990      3.34169        -0.000264     -0.000195     -0.001090
      3.64816      0.88858      6.63847        -0.000234     -0.000149      0.000781
      4.47229      3.40326      6.94024        -0.000192     -0.000254      0.000291
     -4.66719     -1.82380      8.16490        -0.000847      0.000030      0.000049
     -1.93209     -0.22806      8.19240        -0.000648     -0.000328      0.000059
     -1.91630     -0.27645     11.34563        -0.000591     -0.000348      0.000322
     -0.71736      5.03934      6.38955        -0.001181      0.000172     -0.000200
     -0.60918      1.92932      6.48539        -0.001335     -0.000113     -0.000306
     -0.57026      1.96520      3.31622        -0.001037     -0.000393      0.000491
      0.67245     -1.93129      8.20185        -0.001209     -0.000133     -0.000158
      0.70534     -1.92807     11.41227        -0.001119     -0.000476      0.000214
      0.81548     -5.01057      8.29980        -0.000675     -0.000013     -0.000865
      2.01729      0.22652      3.39309        -0.000211     -0.000454      0.000165
      4.87239      1.87602      6.46765        -0.000613     -0.000298     -0.000035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90656515 eV

  ML energy  without entropy=     -320.90656515  ML energy(sigma->0) =     -320.90656515

      MLFF:  cpu time      0.0113: real time      0.0125
     LOOP+:  cpu time      0.0113: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.01169993 E(eV): -.32090657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2236  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34461   -14.10480   -14.05248     0.74374    -0.48602    -0.84650
  in kB     -28.56483   -28.08729   -27.98310     1.48103    -0.96782    -1.68566
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.564     -28.087     -27.983       1.481      -0.968      -1.686
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07273      0.22560      6.51695        -0.000364     -0.000036      0.000623
      0.91436     -3.87616      4.82467         0.004960      0.001169     -0.000996
      2.10366     -3.17618      4.92141         0.005019      0.000622      0.001728
      1.87189     -2.02294      4.89014         0.001102      0.000184      0.000129
     -1.25440      3.44663      8.93194         0.001834      0.000079      0.000899
      2.57670     -3.41276      5.88748         0.000576      0.000343      0.000807
     -1.13237      5.14900      4.82963        -0.000750      0.000654     -0.000070
     -4.24649     -3.35811      7.82371        -0.000351     -0.000135      0.000777
     -3.40548     -0.83812      7.89871        -0.000399     -0.000077      0.000011
     -1.79089      0.17440      9.77828         0.000270     -0.000827      0.000105
     -1.80453      1.37979      2.45459         0.000115     -0.000163     -0.000715
     -1.79008      1.15169      7.33576        -0.000318      0.000206      0.000674
     -0.94031      1.82001      4.89410        -0.001635     -0.000604      0.000020
     -0.77566      3.50679      6.93588        -0.000244     -0.000013     -0.000576
     -0.79539     -1.31423      7.78721        -0.000472     -0.000044     -0.000696
     -0.58111     -1.03003     11.87593        -0.000622     -0.000481      0.000661
     -0.09968     -4.39172      4.69343         0.006071      0.003226     -0.003654
      0.63949     -3.50158      7.71024        -0.000082      0.000040     -0.000350
      0.78371      5.61807      6.63695        -0.000829      0.000451      0.000217
      0.75781      1.12602      2.92813        -0.000411     -0.000269      0.001065
      0.85578     -1.82377      9.80916        -0.001546     -0.000340      0.000037
      0.84023      1.40213      6.87577        -0.000568     -0.000095     -0.000825
      1.41810     -4.96477      9.80047        -0.001063     -0.000167     -0.000219
      1.88487     -1.21452      7.46575        -0.000370      0.000242      0.000692
      1.80744     -0.40557      4.86631         0.001182     -0.000345      0.000289
     -2.12430      1.10459     12.19087         0.000059      0.000098     -0.000157
      2.03676     -1.32918     12.14429        -0.000260     -0.000275     -0.000488
     -1.80643      5.86554      7.25449        -0.000851     -0.000507      0.000287
      3.34895      1.14988      3.34161        -0.000262     -0.000191     -0.001082
      3.64814      0.88857      6.63853        -0.000231     -0.000146      0.000774
      4.47226      3.40325      6.94026        -0.000187     -0.000253      0.000289
     -4.66723     -1.82380      8.16491        -0.000839      0.000031      0.000049
     -1.93212     -0.22807      8.19240        -0.000642     -0.000331      0.000058
     -1.91633     -0.27646     11.34565        -0.000587     -0.000351      0.000321
     -0.71742      5.03934      6.38954        -0.001172      0.000172     -0.000196
     -0.60924      1.92931      6.48538        -0.001325     -0.000113     -0.000304
     -0.57031      1.96519      3.31624        -0.001029     -0.000393      0.000488
      0.67239     -1.93130      8.20184        -0.001194     -0.000132     -0.000156
      0.70528     -1.92809     11.41228        -0.001107     -0.000474      0.000212
      0.81545     -5.01057      8.29977        -0.000665     -0.000013     -0.000859
      2.01728      0.22650      3.39310        -0.000207     -0.000445      0.000164
      4.87236      1.87601      6.46764        -0.000605     -0.000297     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90658089 eV

  ML energy  without entropy=     -320.90658089  ML energy(sigma->0) =     -320.90658089

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.01322629 E(eV): -.32090658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2237  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34436   -14.10452   -14.05308     0.74404    -0.48567    -0.84661
  in kB     -28.56433   -28.08673   -27.98431     1.48162    -0.96713    -1.68588
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.564     -28.087     -27.984       1.482      -0.967      -1.686
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07271      0.22560      6.51698        -0.000361     -0.000032      0.000618
      0.91489     -3.87605      4.82457         0.004910      0.001164     -0.000989
      2.10420     -3.17612      4.92159         0.004970      0.000619      0.001710
      1.87236     -2.02287      4.89020         0.001091      0.000183      0.000128
     -1.25362      3.44666      8.93232         0.001816      0.000078      0.000892
      2.57696     -3.41263      5.88782         0.000569      0.000341      0.000800
     -1.13244      5.14904      4.82962        -0.000740      0.000655     -0.000068
     -4.24651     -3.35812      7.82376        -0.000352     -0.000135      0.000774
     -3.40551     -0.83812      7.89872        -0.000394     -0.000079      0.000005
     -1.79087      0.17434      9.77828         0.000263     -0.000825      0.000105
     -1.80453      1.37979      2.45453         0.000115     -0.000165     -0.000710
     -1.79010      1.15170      7.33581        -0.000313      0.000203      0.000670
     -0.94043      1.81998      4.89411        -0.001622     -0.000604      0.000021
     -0.77567      3.50679      6.93584        -0.000248     -0.000013     -0.000574
     -0.79543     -1.31423      7.78715        -0.000466     -0.000046     -0.000689
     -0.58116     -1.03006     11.87598        -0.000616     -0.000479      0.000654
     -0.09919     -4.39148      4.69315         0.006010      0.003205     -0.003626
      0.63948     -3.50158      7.71021        -0.000077      0.000040     -0.000347
      0.78365      5.61811      6.63696        -0.000821      0.000444      0.000222
      0.75777      1.12599      2.92821        -0.000407     -0.000265      0.001056
      0.85566     -1.82379      9.80916        -0.001530     -0.000338      0.000037
      0.84019      1.40212      6.87571        -0.000562     -0.000091     -0.000819
      1.41801     -4.96478      9.80045        -0.001052     -0.000166     -0.000218
      1.88484     -1.21451      7.46580        -0.000367      0.000242      0.000687
      1.80753     -0.40560      4.86634         0.001172     -0.000339      0.000288
     -2.12430      1.10460     12.19086         0.000060      0.000095     -0.000156
      2.03674     -1.32920     12.14425        -0.000258     -0.000271     -0.000482
     -1.80650      5.86550      7.25451        -0.000844     -0.000502      0.000286
      3.34892      1.14986      3.34153        -0.000258     -0.000188     -0.001074
      3.64812      0.88856      6.63859        -0.000228     -0.000144      0.000766
      4.47224      3.40323      6.94028        -0.000182     -0.000251      0.000287
     -4.66726     -1.82380      8.16491        -0.000832      0.000032      0.000048
     -1.93215     -0.22808      8.19240        -0.000636     -0.000333      0.000058
     -1.91635     -0.27647     11.34566        -0.000582     -0.000353      0.000320
     -0.71747      5.03935      6.38953        -0.001162      0.000171     -0.000192
     -0.60930      1.92931      6.48537        -0.001314     -0.000113     -0.000301
     -0.57035      1.96517      3.31626        -0.001021     -0.000394      0.000485
      0.67234     -1.93130      8.20184        -0.001180     -0.000131     -0.000154
      0.70523     -1.92811     11.41229        -0.001095     -0.000471      0.000211
      0.81542     -5.01057      8.29973        -0.000656     -0.000012     -0.000853
      2.01727      0.22647      3.39311        -0.000203     -0.000438      0.000162
      4.87233      1.87600      6.46764        -0.000597     -0.000296     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90659648 eV

  ML energy  without entropy=     -320.90659648  ML energy(sigma->0) =     -320.90659648

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.01475241 E(eV): -.32090660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2238  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34410   -14.10424   -14.05369     0.74434    -0.48533    -0.84672
  in kB     -28.56382   -28.08617   -27.98552     1.48223    -0.96645    -1.68609
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.563     -28.086     -27.985       1.482      -0.966      -1.686
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07270      0.22559      6.51701        -0.000357     -0.000028      0.000612
      0.91542     -3.87594      4.82447         0.004861      0.001158     -0.000982
      2.10473     -3.17606      4.92177         0.004920      0.000616      0.001693
      1.87282     -2.02280      4.89026         0.001080      0.000183      0.000126
     -1.25285      3.44669      8.93269         0.001799      0.000078      0.000885
      2.57722     -3.41249      5.88816         0.000562      0.000339      0.000793
     -1.13250      5.14908      4.82962        -0.000730      0.000656     -0.000067
     -4.24654     -3.35813      7.82382        -0.000353     -0.000134      0.000771
     -3.40555     -0.83812      7.89873        -0.000388     -0.000081     -0.000000
     -1.79084      0.17428      9.77829         0.000255     -0.000823      0.000104
     -1.80452      1.37978      2.45448         0.000116     -0.000167     -0.000705
     -1.79013      1.15172      7.33586        -0.000309      0.000201      0.000665
     -0.94056      1.81994      4.89411        -0.001609     -0.000605      0.000021
     -0.77568      3.50679      6.93580        -0.000252     -0.000013     -0.000573
     -0.79547     -1.31423      7.78710        -0.000460     -0.000047     -0.000681
     -0.58121     -1.03009     11.87603        -0.000611     -0.000476      0.000648
     -0.09870     -4.39124      4.69287         0.005949      0.003184     -0.003597
      0.63946     -3.50158      7.71019        -0.000072      0.000039     -0.000345
      0.78358      5.61815      6.63697        -0.000813      0.000436      0.000227
      0.75774      1.12597      2.92829        -0.000402     -0.000260      0.001046
      0.85553     -1.82382      9.80916        -0.001513     -0.000337      0.000036
      0.84014      1.40210      6.87565        -0.000557     -0.000086     -0.000812
      1.41793     -4.96479      9.80044        -0.001041     -0.000165     -0.000216
      1.88481     -1.21449      7.46585        -0.000363      0.000242      0.000681
      1.80762     -0.40563      4.86636         0.001163     -0.000333      0.000286
     -2.12429      1.10461     12.19085         0.000060      0.000092     -0.000154
      2.03672     -1.32923     12.14421        -0.000255     -0.000267     -0.000477
     -1.80657      5.86546      7.25453        -0.000836     -0.000497      0.000285
      3.34890      1.14984      3.34145        -0.000255     -0.000184     -0.001066
      3.64810      0.88854      6.63865        -0.000226     -0.000141      0.000759
      4.47222      3.40321      6.94030        -0.000176     -0.000250      0.000285
     -4.66730     -1.82380      8.16491        -0.000824      0.000033      0.000048
     -1.93218     -0.22809      8.19241        -0.000630     -0.000336      0.000058
     -1.91638     -0.27648     11.34567        -0.000578     -0.000356      0.000319
     -0.71752      5.03936      6.38952        -0.001153      0.000171     -0.000189
     -0.60936      1.92931      6.48535        -0.001304     -0.000114     -0.000299
     -0.57040      1.96516      3.31628        -0.001014     -0.000394      0.000482
      0.67228     -1.93131      8.20183        -0.001165     -0.000130     -0.000152
      0.70518     -1.92813     11.41230        -0.001083     -0.000469      0.000209
      0.81538     -5.01057      8.29969        -0.000647     -0.000012     -0.000846
      2.01726      0.22645      3.39311        -0.000200     -0.000430      0.000160
      4.87230      1.87599      6.46764        -0.000589     -0.000295     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90661192 eV

  ML energy  without entropy=     -320.90661192  ML energy(sigma->0) =     -320.90661192

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.01627829 E(eV): -.32090661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2239  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34384   -14.10396   -14.05430     0.74465    -0.48498    -0.84682
  in kB     -28.56330   -28.08562   -27.98672     1.48283    -0.96576    -1.68630
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.563     -28.086     -27.987       1.483      -0.966      -1.686
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07268      0.22559      6.51704        -0.000354     -0.000023      0.000607
      0.91595     -3.87583      4.82437         0.004812      0.001153     -0.000976
      2.10527     -3.17600      4.92196         0.004870      0.000612      0.001676
      1.87329     -2.02273      4.89032         0.001069      0.000183      0.000125
     -1.25207      3.44672      8.93306         0.001782      0.000077      0.000878
      2.57748     -3.41236      5.88850         0.000555      0.000337      0.000785
     -1.13256      5.14912      4.82961        -0.000720      0.000657     -0.000066
     -4.24656     -3.35814      7.82387        -0.000354     -0.000134      0.000768
     -3.40558     -0.83812      7.89874        -0.000382     -0.000084     -0.000006
     -1.79081      0.17423      9.77830         0.000248     -0.000821      0.000103
     -1.80452      1.37977      2.45443         0.000116     -0.000169     -0.000700
     -1.79016      1.15174      7.33590        -0.000304      0.000199      0.000661
     -0.94068      1.81990      4.89411        -0.001596     -0.000605      0.000021
     -0.77569      3.50679      6.93576        -0.000256     -0.000014     -0.000571
     -0.79551     -1.31423      7.78704        -0.000454     -0.000048     -0.000674
     -0.58126     -1.03013     11.87608        -0.000605     -0.000474      0.000641
     -0.09821     -4.39100      4.69260         0.005888      0.003164     -0.003569
      0.63945     -3.50157      7.71016        -0.000067      0.000039     -0.000343
      0.78351      5.61819      6.63697        -0.000806      0.000428      0.000232
      0.75771      1.12595      2.92837        -0.000397     -0.000256      0.001037
      0.85541     -1.82384      9.80916        -0.001497     -0.000335      0.000036
      0.84009      1.40209      6.87559        -0.000551     -0.000082     -0.000805
      1.41784     -4.96480      9.80042        -0.001031     -0.000164     -0.000215
      1.88478     -1.21448      7.46591        -0.000359      0.000242      0.000675
      1.80771     -0.40566      4.86638         0.001153     -0.000328      0.000283
     -2.12429      1.10463     12.19083         0.000061      0.000089     -0.000153
      2.03670     -1.32925     12.14417        -0.000253     -0.000263     -0.000472
     -1.80664      5.86542      7.25455        -0.000829     -0.000491      0.000284
      3.34888      1.14983      3.34136        -0.000250     -0.000179     -0.001059
      3.64808      0.88853      6.63871        -0.000223     -0.000139      0.000752
      4.47220      3.40319      6.94032        -0.000171     -0.000249      0.000283
     -4.66734     -1.82380      8.16491        -0.000817      0.000034      0.000048
     -1.93221     -0.22810      8.19241        -0.000625     -0.000338      0.000058
     -1.91640     -0.27649     11.34568        -0.000575     -0.000358      0.000318
     -0.71757      5.03936      6.38951        -0.001144      0.000171     -0.000185
     -0.60941      1.92930      6.48534        -0.001293     -0.000114     -0.000296
     -0.57044      1.96514      3.31630        -0.001006     -0.000394      0.000479
      0.67222     -1.93131      8.20182        -0.001151     -0.000129     -0.000151
      0.70513     -1.92815     11.41231        -0.001071     -0.000466      0.000208
      0.81535     -5.01057      8.29966        -0.000638     -0.000012     -0.000840
      2.01725      0.22643      3.39312        -0.000196     -0.000423      0.000159
      4.87227      1.87598      6.46764        -0.000580     -0.000294     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90662722 eV

  ML energy  without entropy=     -320.90662722  ML energy(sigma->0) =     -320.90662722

      MLFF:  cpu time      0.0117: real time      0.0121
     LOOP+:  cpu time      0.0117: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.01780393 E(eV): -.32090663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2240  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34358   -14.10368   -14.05490     0.74495    -0.48464    -0.84693
  in kB     -28.56278   -28.08506   -27.98792     1.48344    -0.96507    -1.68651
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.562     -28.085     -27.988       1.484      -0.965      -1.687
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07266      0.22558      6.51707        -0.000351     -0.000019      0.000602
      0.91648     -3.87572      4.82428         0.004763      0.001147     -0.000969
      2.10581     -3.17594      4.92214         0.004820      0.000609      0.001659
      1.87376     -2.02266      4.89038         0.001059      0.000182      0.000123
     -1.25130      3.44676      8.93343         0.001765      0.000077      0.000871
      2.57774     -3.41222      5.88884         0.000547      0.000335      0.000777
     -1.13263      5.14916      4.82961        -0.000710      0.000658     -0.000064
     -4.24658     -3.35815      7.82393        -0.000355     -0.000133      0.000764
     -3.40562     -0.83813      7.89875        -0.000377     -0.000086     -0.000012
     -1.79078      0.17417      9.77830         0.000240     -0.000818      0.000103
     -1.80451      1.37977      2.45437         0.000116     -0.000170     -0.000695
     -1.79019      1.15176      7.33595        -0.000299      0.000196      0.000656
     -0.94081      1.81986      4.89411        -0.001583     -0.000605      0.000020
     -0.77570      3.50679      6.93572        -0.000259     -0.000014     -0.000569
     -0.79555     -1.31423      7.78699        -0.000448     -0.000049     -0.000666
     -0.58131     -1.03016     11.87614        -0.000598     -0.000472      0.000634
     -0.09772     -4.39076      4.69232         0.005828      0.003143     -0.003541
      0.63944     -3.50157      7.71013        -0.000062      0.000038     -0.000341
      0.78345      5.61823      6.63698        -0.000798      0.000421      0.000237
      0.75767      1.12592      2.92846        -0.000392     -0.000251      0.001027
      0.85528     -1.82386      9.80917        -0.001480     -0.000334      0.000036
      0.84005      1.40208      6.87552        -0.000544     -0.000077     -0.000798
      1.41776     -4.96482      9.80040        -0.001020     -0.000164     -0.000214
      1.88475     -1.21446      7.46596        -0.000356      0.000242      0.000669
      1.80780     -0.40569      4.86640         0.001143     -0.000322      0.000280
     -2.12429      1.10464     12.19082         0.000062      0.000087     -0.000152
      2.03668     -1.32927     12.14413        -0.000251     -0.000260     -0.000466
     -1.80670      5.86538      7.25457        -0.000822     -0.000486      0.000283
      3.34886      1.14981      3.34128        -0.000246     -0.000175     -0.001050
      3.64806      0.88852      6.63878        -0.000220     -0.000136      0.000744
      4.47218      3.40317      6.94034        -0.000166     -0.000247      0.000282
     -4.66738     -1.82380      8.16491        -0.000809      0.000035      0.000048
     -1.93224     -0.22811      8.19241        -0.000619     -0.000341      0.000058
     -1.91643     -0.27650     11.34570        -0.000571     -0.000360      0.000317
     -0.71762      5.03937      6.38950        -0.001135      0.000170     -0.000181
     -0.60947      1.92930      6.48533        -0.001283     -0.000114     -0.000294
     -0.57049      1.96513      3.31632        -0.000999     -0.000393      0.000476
      0.67217     -1.93132      8.20181        -0.001136     -0.000128     -0.000149
      0.70508     -1.92817     11.41231        -0.001058     -0.000463      0.000207
      0.81532     -5.01057      8.29962        -0.000630     -0.000012     -0.000834
      2.01724      0.22641      3.39313        -0.000194     -0.000417      0.000158
      4.87224      1.87597      6.46764        -0.000572     -0.000293     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90664237 eV

  ML energy  without entropy=     -320.90664237  ML energy(sigma->0) =     -320.90664237

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.01932932 E(eV): -.32090664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2241  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34331   -14.10340   -14.05550     0.74526    -0.48429    -0.84703
  in kB     -28.56224   -28.08450   -27.98912     1.48406    -0.96439    -1.68672
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.562     -28.084     -27.989       1.484      -0.964      -1.687
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07265      0.22557      6.51710        -0.000348     -0.000015      0.000597
      0.91701     -3.87560      4.82418         0.004714      0.001141     -0.000962
      2.10634     -3.17589      4.92232         0.004769      0.000606      0.001643
      1.87422     -2.02260      4.89044         0.001049      0.000181      0.000122
     -1.25052      3.44679      8.93380         0.001748      0.000076      0.000863
      2.57800     -3.41209      5.88918         0.000540      0.000333      0.000769
     -1.13269      5.14920      4.82960        -0.000700      0.000659     -0.000063
     -4.24660     -3.35816      7.82398        -0.000356     -0.000133      0.000761
     -3.40565     -0.83813      7.89876        -0.000372     -0.000088     -0.000018
     -1.79075      0.17411      9.77831         0.000233     -0.000816      0.000102
     -1.80450      1.37976      2.45432         0.000117     -0.000172     -0.000690
     -1.79022      1.15178      7.33600        -0.000294      0.000193      0.000652
     -0.94093      1.81982      4.89411        -0.001570     -0.000605      0.000020
     -0.77571      3.50679      6.93568        -0.000263     -0.000014     -0.000568
     -0.79559     -1.31423      7.78693        -0.000443     -0.000051     -0.000659
     -0.58136     -1.03020     11.87619        -0.000592     -0.000470      0.000627
     -0.09723     -4.39052      4.69204         0.005768      0.003123     -0.003512
      0.63942     -3.50157      7.71011        -0.000057      0.000038     -0.000338
      0.78338      5.61827      6.63699        -0.000790      0.000414      0.000242
      0.75764      1.12590      2.92854        -0.000387     -0.000247      0.001018
      0.85516     -1.82389      9.80917        -0.001464     -0.000332      0.000035
      0.84000      1.40206      6.87546        -0.000538     -0.000073     -0.000791
      1.41767     -4.96483      9.80039        -0.001009     -0.000163     -0.000212
      1.88472     -1.21445      7.46601        -0.000352      0.000242      0.000663
      1.80789     -0.40572      4.86642         0.001133     -0.000316      0.000277
     -2.12428      1.10465     12.19081         0.000062      0.000084     -0.000150
      2.03666     -1.32930     12.14409        -0.000249     -0.000256     -0.000461
     -1.80677      5.86533      7.25460        -0.000814     -0.000481      0.000282
      3.34884      1.14979      3.34120        -0.000241     -0.000171     -0.001042
      3.64804      0.88851      6.63884        -0.000218     -0.000134      0.000737
      4.47216      3.40316      6.94037        -0.000161     -0.000245      0.000280
     -4.66741     -1.82380      8.16491        -0.000802      0.000036      0.000047
     -1.93227     -0.22812      8.19241        -0.000613     -0.000343      0.000058
     -1.91645     -0.27652     11.34571        -0.000567     -0.000362      0.000316
     -0.71767      5.03938      6.38949        -0.001125      0.000170     -0.000177
     -0.60953      1.92929      6.48531        -0.001273     -0.000114     -0.000291
     -0.57053      1.96512      3.31634        -0.000991     -0.000393      0.000473
      0.67211     -1.93132      8.20181        -0.001122     -0.000127     -0.000147
      0.70503     -1.92819     11.41232        -0.001046     -0.000460      0.000205
      0.81529     -5.01057      8.29958        -0.000622     -0.000013     -0.000828
      2.01723      0.22638      3.39313        -0.000191     -0.000410      0.000157
      4.87221      1.87595      6.46764        -0.000564     -0.000291     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90665738 eV

  ML energy  without entropy=     -320.90665738  ML energy(sigma->0) =     -320.90665738

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.02085448 E(eV): -.32090666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2242  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34303   -14.10312   -14.05610     0.74557    -0.48395    -0.84714
  in kB     -28.56169   -28.08394   -27.99031     1.48468    -0.96371    -1.68693
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.561     -28.084     -27.990       1.485      -0.964      -1.687
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07263      0.22557      6.51712        -0.000345     -0.000011      0.000592
      0.91754     -3.87549      4.82408         0.004666      0.001134     -0.000955
      2.10688     -3.17583      4.92251         0.004718      0.000603      0.001627
      1.87469     -2.02253      4.89050         0.001039      0.000180      0.000120
     -1.24975      3.44682      8.93418         0.001731      0.000075      0.000855
      2.57825     -3.41195      5.88952         0.000533      0.000332      0.000761
     -1.13275      5.14924      4.82959        -0.000690      0.000660     -0.000062
     -4.24662     -3.35816      7.82404        -0.000357     -0.000132      0.000758
     -3.40568     -0.83813      7.89877        -0.000367     -0.000091     -0.000023
     -1.79073      0.17406      9.77832         0.000225     -0.000813      0.000101
     -1.80450      1.37975      2.45427         0.000117     -0.000173     -0.000684
     -1.79024      1.15180      7.33605        -0.000290      0.000190      0.000648
     -0.94106      1.81978      4.89411        -0.001556     -0.000606      0.000020
     -0.77572      3.50679      6.93564        -0.000266     -0.000014     -0.000566
     -0.79563     -1.31423      7.78687        -0.000437     -0.000052     -0.000652
     -0.58141     -1.03023     11.87624        -0.000586     -0.000468      0.000619
     -0.09675     -4.39028      4.69176         0.005709      0.003103     -0.003483
      0.63941     -3.50156      7.71008        -0.000052      0.000038     -0.000336
      0.78332      5.61831      6.63700        -0.000783      0.000406      0.000246
      0.75760      1.12587      2.92862        -0.000382     -0.000243      0.001009
      0.85504     -1.82391      9.80917        -0.001447     -0.000331      0.000035
      0.83995      1.40205      6.87540        -0.000532     -0.000069     -0.000784
      1.41759     -4.96484      9.80037        -0.000999     -0.000162     -0.000211
      1.88469     -1.21443      7.46607        -0.000348      0.000243      0.000657
      1.80799     -0.40575      4.86644         0.001123     -0.000310      0.000273
     -2.12428      1.10466     12.19080         0.000063      0.000081     -0.000149
      2.03663     -1.32932     12.14405        -0.000247     -0.000253     -0.000456
     -1.80684      5.86529      7.25462        -0.000807     -0.000475      0.000281
      3.34882      1.14977      3.34111        -0.000237     -0.000167     -0.001034
      3.64802      0.88849      6.63890        -0.000216     -0.000132      0.000730
      4.47214      3.40314      6.94039        -0.000156     -0.000243      0.000278
     -4.66745     -1.82380      8.16492        -0.000795      0.000036      0.000047
     -1.93230     -0.22813      8.19242        -0.000606     -0.000345      0.000058
     -1.91648     -0.27653     11.34572        -0.000563     -0.000364      0.000316
     -0.71773      5.03939      6.38948        -0.001116      0.000169     -0.000173
     -0.60959      1.92929      6.48530        -0.001262     -0.000114     -0.000288
     -0.57057      1.96510      3.31636        -0.000984     -0.000393      0.000470
      0.67205     -1.93133      8.20180        -0.001108     -0.000126     -0.000146
      0.70497     -1.92821     11.41233        -0.001034     -0.000457      0.000204
      0.81525     -5.01057      8.29955        -0.000613     -0.000013     -0.000821
      2.01721      0.22636      3.39314        -0.000188     -0.000403      0.000156
      4.87218      1.87594      6.46764        -0.000556     -0.000290     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90667224 eV

  ML energy  without entropy=     -320.90667224  ML energy(sigma->0) =     -320.90667224

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.02237939 E(eV): -.32090667E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2243  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34275   -14.10283   -14.05669     0.74589    -0.48361    -0.84724
  in kB     -28.56113   -28.08338   -27.99150     1.48531    -0.96302    -1.68714
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.561     -28.083     -27.991       1.485      -0.963      -1.687
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07261      0.22556      6.51715        -0.000342     -0.000007      0.000587
      0.91807     -3.87538      4.82398         0.004617      0.001128     -0.000949
      2.10741     -3.17577      4.92269         0.004668      0.000601      0.001611
      1.87516     -2.02245      4.89056         0.001028      0.000179      0.000119
     -1.24897      3.44685      8.93455         0.001715      0.000075      0.000848
      2.57851     -3.41181      5.88986         0.000526      0.000330      0.000754
     -1.13281      5.14928      4.82959        -0.000680      0.000661     -0.000061
     -4.24665     -3.35817      7.82409        -0.000358     -0.000132      0.000754
     -3.40572     -0.83813      7.89878        -0.000362     -0.000093     -0.000029
     -1.79070      0.17400      9.77833         0.000218     -0.000810      0.000100
     -1.80449      1.37974      2.45421         0.000117     -0.000175     -0.000679
     -1.79027      1.15182      7.33610        -0.000285      0.000187      0.000644
     -0.94118      1.81974      4.89411        -0.001543     -0.000606      0.000019
     -0.77574      3.50679      6.93560        -0.000270     -0.000014     -0.000564
     -0.79567     -1.31423      7.78682        -0.000431     -0.000053     -0.000644
     -0.58146     -1.03027     11.87629        -0.000580     -0.000466      0.000612
     -0.09626     -4.39004      4.69148         0.005649      0.003082     -0.003454
      0.63940     -3.50156      7.71006        -0.000047      0.000038     -0.000333
      0.78325      5.61835      6.63701        -0.000775      0.000399      0.000251
      0.75757      1.12585      2.92870        -0.000376     -0.000239      0.000999
      0.85491     -1.82394      9.80917        -0.001431     -0.000329      0.000035
      0.83991      1.40204      6.87534        -0.000526     -0.000065     -0.000777
      1.41750     -4.96486      9.80036        -0.000988     -0.000161     -0.000209
      1.88466     -1.21442      7.46612        -0.000344      0.000243      0.000651
      1.80808     -0.40578      4.86647         0.001114     -0.000304      0.000269
     -2.12428      1.10467     12.19078         0.000064      0.000078     -0.000148
      2.03661     -1.32934     12.14401        -0.000246     -0.000249     -0.000451
     -1.80690      5.86525      7.25464        -0.000800     -0.000470      0.000280
      3.34880      1.14975      3.34103        -0.000234     -0.000163     -0.001026
      3.64800      0.88848      6.63896        -0.000214     -0.000130      0.000723
      4.47212      3.40312      6.94041        -0.000151     -0.000242      0.000276
     -4.66749     -1.82380      8.16492        -0.000788      0.000037      0.000047
     -1.93233     -0.22815      8.19242        -0.000600     -0.000346      0.000057
     -1.91650     -0.27654     11.34573        -0.000560     -0.000366      0.000316
     -0.71778      5.03939      6.38947        -0.001106      0.000169     -0.000170
     -0.60965      1.92928      6.48529        -0.001252     -0.000114     -0.000285
     -0.57062      1.96509      3.31638        -0.000977     -0.000392      0.000467
      0.67200     -1.93133      8.20179        -0.001094     -0.000125     -0.000144
      0.70492     -1.92823     11.41234        -0.001022     -0.000454      0.000203
      0.81522     -5.01057      8.29951        -0.000605     -0.000014     -0.000815
      2.01720      0.22634      3.39315        -0.000185     -0.000397      0.000154
      4.87215      1.87593      6.46764        -0.000547     -0.000289     -0.000037
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90668696 eV

  ML energy  without entropy=     -320.90668696  ML energy(sigma->0) =     -320.90668696

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.02390406 E(eV): -.32090669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2244  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34246   -14.10255   -14.05729     0.74621    -0.48327    -0.84734
  in kB     -28.56056   -28.08281   -27.99268     1.48594    -0.96234    -1.68734
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.560     -28.083     -27.993       1.486      -0.962      -1.687
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07259      0.22556      6.51718        -0.000339     -0.000003      0.000582
      0.91860     -3.87526      4.82388         0.004569      0.001121     -0.000942
      2.10795     -3.17571      4.92287         0.004618      0.000599      0.001594
      1.87563     -2.02238      4.89062         0.001018      0.000177      0.000117
     -1.24820      3.44688      8.93492         0.001698      0.000074      0.000841
      2.57877     -3.41167      5.89020         0.000519      0.000327      0.000747
     -1.13288      5.14933      4.82958        -0.000670      0.000662     -0.000060
     -4.24667     -3.35818      7.82415        -0.000358     -0.000132      0.000751
     -3.40575     -0.83813      7.89878        -0.000357     -0.000096     -0.000035
     -1.79067      0.17394      9.77833         0.000211     -0.000808      0.000100
     -1.80448      1.37973      2.45416         0.000117     -0.000177     -0.000674
     -1.79030      1.15183      7.33615        -0.000281      0.000183      0.000640
     -0.94131      1.81970      4.89411        -0.001530     -0.000606      0.000019
     -0.77575      3.50679      6.93556        -0.000273     -0.000014     -0.000562
     -0.79570     -1.31424      7.78676        -0.000426     -0.000054     -0.000637
     -0.58151     -1.03030     11.87634        -0.000574     -0.000464      0.000605
     -0.09577     -4.38980      4.69120         0.005589      0.003061     -0.003426
      0.63938     -3.50156      7.71003        -0.000042      0.000038     -0.000331
      0.78319      5.61840      6.63702        -0.000768      0.000392      0.000255
      0.75754      1.12583      2.92879        -0.000371     -0.000235      0.000990
      0.85479     -1.82396      9.80918        -0.001414     -0.000328      0.000035
      0.83986      1.40202      6.87527        -0.000519     -0.000061     -0.000770
      1.41742     -4.96487      9.80034        -0.000978     -0.000161     -0.000208
      1.88463     -1.21440      7.46617        -0.000340      0.000243      0.000645
      1.80817     -0.40581      4.86649         0.001104     -0.000298      0.000266
     -2.12427      1.10468     12.19077         0.000064      0.000075     -0.000147
      2.03659     -1.32937     12.14398        -0.000244     -0.000245     -0.000446
     -1.80697      5.86521      7.25466        -0.000793     -0.000465      0.000278
      3.34877      1.14974      3.34095        -0.000231     -0.000160     -0.001018
      3.64798      0.88847      6.63902        -0.000212     -0.000128      0.000715
      4.47210      3.40310      6.94043        -0.000146     -0.000240      0.000274
     -4.66753     -1.82380      8.16492        -0.000781      0.000037      0.000047
     -1.93235     -0.22816      8.19242        -0.000594     -0.000347      0.000056
     -1.91653     -0.27655     11.34575        -0.000556     -0.000368      0.000315
     -0.71783      5.03940      6.38946        -0.001097      0.000169     -0.000166
     -0.60970      1.92928      6.48527        -0.001242     -0.000114     -0.000283
     -0.57066      1.96507      3.31640        -0.000969     -0.000391      0.000464
      0.67194     -1.93134      8.20179        -0.001080     -0.000124     -0.000142
      0.70487     -1.92825     11.41235        -0.001010     -0.000451      0.000201
      0.81519     -5.01057      8.29947        -0.000596     -0.000015     -0.000809
      2.01719      0.22631      3.39315        -0.000181     -0.000390      0.000153
      4.87212      1.87592      6.46764        -0.000539     -0.000287     -0.000037
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90670153 eV

  ML energy  without entropy=     -320.90670153  ML energy(sigma->0) =     -320.90670153

      MLFF:  cpu time      0.0101: real time      0.0140
     LOOP+:  cpu time      0.0101: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.02542849 E(eV): -.32090670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2245  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34217   -14.10227   -14.05788     0.74653    -0.48293    -0.84744
  in kB     -28.55997   -28.08225   -27.99385     1.48658    -0.96167    -1.68754
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.560     -28.082     -27.994       1.487      -0.962      -1.688
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07258      0.22555      6.51721        -0.000336      0.000001      0.000577
      0.91913     -3.87515      4.82378         0.004521      0.001115     -0.000935
      2.10848     -3.17565      4.92306         0.004569      0.000597      0.001577
      1.87609     -2.02231      4.89068         0.001008      0.000176      0.000116
     -1.24742      3.44692      8.93530         0.001681      0.000073      0.000834
      2.57902     -3.41154      5.89054         0.000512      0.000325      0.000740
     -1.13294      5.14937      4.82957        -0.000660      0.000662     -0.000059
     -4.24669     -3.35819      7.82420        -0.000359     -0.000131      0.000747
     -3.40578     -0.83813      7.89879        -0.000352     -0.000098     -0.000040
     -1.79065      0.17388      9.77834         0.000204     -0.000805      0.000099
     -1.80448      1.37972      2.45410         0.000117     -0.000178     -0.000669
     -1.79033      1.15185      7.33620        -0.000276      0.000179      0.000637
     -0.94143      1.81966      4.89411        -0.001516     -0.000605      0.000019
     -0.77576      3.50679      6.93552        -0.000276     -0.000015     -0.000560
     -0.79574     -1.31424      7.78671        -0.000420     -0.000055     -0.000630
     -0.58156     -1.03034     11.87640        -0.000568     -0.000462      0.000598
     -0.09528     -4.38955      4.69092         0.005529      0.003039     -0.003397
      0.63937     -3.50156      7.71001        -0.000037      0.000038     -0.000328
      0.78312      5.61844      6.63703        -0.000760      0.000385      0.000259
      0.75750      1.12580      2.92887        -0.000367     -0.000231      0.000980
      0.85467     -1.82398      9.80918        -0.001398     -0.000326      0.000035
      0.83982      1.40201      6.87521        -0.000513     -0.000057     -0.000763
      1.41733     -4.96488      9.80032        -0.000967     -0.000160     -0.000206
      1.88460     -1.21439      7.46623        -0.000336      0.000243      0.000639
      1.80826     -0.40584      4.86651         0.001094     -0.000292      0.000263
     -2.12427      1.10469     12.19076         0.000065      0.000073     -0.000146
      2.03657     -1.32939     12.14394        -0.000242     -0.000242     -0.000440
     -1.80704      5.86517      7.25468        -0.000785     -0.000460      0.000277
      3.34875      1.14972      3.34086        -0.000229     -0.000157     -0.001009
      3.64796      0.88846      6.63908        -0.000210     -0.000126      0.000708
      4.47208      3.40308      6.94045        -0.000141     -0.000239      0.000272
     -4.66756     -1.82380      8.16492        -0.000774      0.000038      0.000047
     -1.93238     -0.22817      8.19243        -0.000588     -0.000348      0.000055
     -1.91655     -0.27656     11.34576        -0.000553     -0.000369      0.000315
     -0.71788      5.03941      6.38945        -0.001087      0.000168     -0.000162
     -0.60976      1.92928      6.48526        -0.001231     -0.000114     -0.000280
     -0.57071      1.96505      3.31642        -0.000962     -0.000390      0.000461
      0.67188     -1.93135      8.20178        -0.001066     -0.000123     -0.000140
      0.70482     -1.92827     11.41236        -0.000997     -0.000448      0.000199
      0.81515     -5.01057      8.29943        -0.000586     -0.000016     -0.000802
      2.01718      0.22629      3.39316        -0.000178     -0.000383      0.000152
      4.87209      1.87591      6.46764        -0.000531     -0.000286     -0.000038
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90671596 eV

  ML energy  without entropy=     -320.90671596  ML energy(sigma->0) =     -320.90671596

      MLFF:  cpu time      0.0102: real time      0.0143
     LOOP+:  cpu time      0.0102: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.02695268 E(eV): -.32090672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2246  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34187   -14.10198   -14.05847     0.74685    -0.48259    -0.84754
  in kB     -28.55937   -28.08168   -27.99502     1.48723    -0.96099    -1.68774
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.559     -28.082     -27.995       1.487      -0.961      -1.688
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07256      0.22555      6.51724        -0.000333      0.000005      0.000572
      0.91966     -3.87504      4.82369         0.004473      0.001109     -0.000928
      2.10902     -3.17559      4.92324         0.004521      0.000595      0.001561
      1.87656     -2.02224      4.89073         0.000998      0.000175      0.000114
     -1.24665      3.44695      8.93567         0.001663      0.000073      0.000827
      2.57928     -3.41140      5.89088         0.000506      0.000323      0.000733
     -1.13300      5.14941      4.82957        -0.000650      0.000663     -0.000058
     -4.24672     -3.35820      7.82426        -0.000360     -0.000131      0.000743
     -3.40582     -0.83814      7.89880        -0.000348     -0.000100     -0.000046
     -1.79062      0.17382      9.77835         0.000197     -0.000802      0.000099
     -1.80447      1.37971      2.45405         0.000117     -0.000180     -0.000663
     -1.79035      1.15187      7.33625        -0.000272      0.000175      0.000633
     -0.94156      1.81962      4.89412        -0.001503     -0.000605      0.000019
     -0.77577      3.50679      6.93548        -0.000279     -0.000015     -0.000558
     -0.79578     -1.31424      7.78665        -0.000415     -0.000055     -0.000622
     -0.58160     -1.03037     11.87645        -0.000562     -0.000460      0.000590
     -0.09480     -4.38931      4.69063         0.005469      0.003018     -0.003368
      0.63936     -3.50155      7.70998        -0.000033      0.000038     -0.000326
      0.78305      5.61847      6.63704        -0.000753      0.000377      0.000264
      0.75747      1.12578      2.92895        -0.000362     -0.000226      0.000970
      0.85454     -1.82401      9.80918        -0.001381     -0.000324      0.000035
      0.83977      1.40200      6.87515        -0.000507     -0.000052     -0.000756
      1.41725     -4.96489      9.80031        -0.000957     -0.000159     -0.000205
      1.88457     -1.21437      7.46628        -0.000332      0.000243      0.000632
      1.80835     -0.40587      4.86653         0.001084     -0.000287      0.000260
     -2.12427      1.10470     12.19075         0.000066      0.000070     -0.000145
      2.03655     -1.32941     12.14390        -0.000239     -0.000238     -0.000435
     -1.80710      5.86513      7.25470        -0.000778     -0.000455      0.000276
      3.34873      1.14970      3.34078        -0.000227     -0.000154     -0.001001
      3.64794      0.88844      6.63914        -0.000207     -0.000124      0.000701
      4.47206      3.40306      6.94047        -0.000136     -0.000237      0.000270
     -4.66760     -1.82380      8.16492        -0.000767      0.000039      0.000047
     -1.93241     -0.22818      8.19243        -0.000581     -0.000348      0.000053
     -1.91658     -0.27657     11.34577        -0.000549     -0.000370      0.000315
     -0.71793      5.03941      6.38944        -0.001078      0.000168     -0.000158
     -0.60982      1.92927      6.48525        -0.001221     -0.000114     -0.000278
     -0.57075      1.96504      3.31644        -0.000954     -0.000389      0.000458
      0.67183     -1.93135      8.20177        -0.001052     -0.000122     -0.000138
      0.70477     -1.92829     11.41237        -0.000985     -0.000445      0.000197
      0.81512     -5.01057      8.29940        -0.000577     -0.000016     -0.000796
      2.01717      0.22627      3.39317        -0.000174     -0.000376      0.000150
      4.87206      1.87589      6.46764        -0.000523     -0.000284     -0.000038
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90673025 eV

  ML energy  without entropy=     -320.90673025  ML energy(sigma->0) =     -320.90673025

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.02847663 E(eV): -.32090673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2247  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34156   -14.10169   -14.05905     0.74718    -0.48225    -0.84764
  in kB     -28.55876   -28.08111   -27.99619     1.48788    -0.96031    -1.68794
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.558     -28.081     -27.996       1.488      -0.960      -1.688
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07254      0.22555      6.51727        -0.000330      0.000009      0.000567
      0.92019     -3.87492      4.82359         0.004424      0.001102     -0.000922
      2.10955     -3.17553      4.92342         0.004473      0.000592      0.001545
      1.87702     -2.02217      4.89079         0.000988      0.000174      0.000112
     -1.24587      3.44698      8.93605         0.001646      0.000072      0.000820
      2.57953     -3.41126      5.89122         0.000499      0.000321      0.000726
     -1.13306      5.14946      4.82956        -0.000640      0.000664     -0.000057
     -4.24674     -3.35821      7.82432        -0.000360     -0.000131      0.000739
     -3.40585     -0.83814      7.89880        -0.000343     -0.000103     -0.000051
     -1.79060      0.17377      9.77835         0.000190     -0.000799      0.000099
     -1.80446      1.37971      2.45399         0.000117     -0.000181     -0.000658
     -1.79038      1.15189      7.33630        -0.000268      0.000171      0.000630
     -0.94168      1.81958      4.89412        -0.001490     -0.000605      0.000019
     -0.77578      3.50679      6.93543        -0.000282     -0.000016     -0.000557
     -0.79582     -1.31424      7.78660        -0.000409     -0.000056     -0.000615
     -0.58165     -1.03041     11.87650        -0.000557     -0.000457      0.000583
     -0.09431     -4.38907      4.69035         0.005409      0.002996     -0.003339
      0.63935     -3.50155      7.70995        -0.000028      0.000038     -0.000323
      0.78299      5.61851      6.63705        -0.000745      0.000370      0.000268
      0.75743      1.12576      2.92904        -0.000357     -0.000222      0.000961
      0.85442     -1.82403      9.80918        -0.001365     -0.000322      0.000035
      0.83973      1.40199      6.87508        -0.000501     -0.000048     -0.000749
      1.41716     -4.96491      9.80029        -0.000946     -0.000158     -0.000203
      1.88454     -1.21435      7.46633        -0.000328      0.000243      0.000626
      1.80844     -0.40590      4.86655         0.001075     -0.000281      0.000257
     -2.12426      1.10471     12.19073         0.000066      0.000068     -0.000144
      2.03653     -1.32943     12.14386        -0.000237     -0.000234     -0.000430
     -1.80717      5.86509      7.25472        -0.000770     -0.000450      0.000274
      3.34871      1.14968      3.34070        -0.000225     -0.000152     -0.000993
      3.64792      0.88843      6.63920        -0.000205     -0.000122      0.000694
      4.47205      3.40304      6.94049        -0.000131     -0.000236      0.000269
     -4.66764     -1.82380      8.16492        -0.000760      0.000039      0.000047
     -1.93244     -0.22819      8.19243        -0.000575     -0.000349      0.000052
     -1.91661     -0.27659     11.34579        -0.000546     -0.000372      0.000314
     -0.71798      5.03942      6.38943        -0.001068      0.000167     -0.000155
     -0.60988      1.92927      6.48524        -0.001210     -0.000114     -0.000275
     -0.57080      1.96502      3.31646        -0.000946     -0.000388      0.000454
      0.67177     -1.93136      8.20176        -0.001038     -0.000121     -0.000136
      0.70472     -1.92831     11.41238        -0.000972     -0.000441      0.000195
      0.81509     -5.01058      8.29936        -0.000567     -0.000017     -0.000789
      2.01716      0.22625      3.39317        -0.000170     -0.000368      0.000149
      4.87203      1.87588      6.46764        -0.000515     -0.000283     -0.000039
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90674439 eV

  ML energy  without entropy=     -320.90674439  ML energy(sigma->0) =     -320.90674439

      MLFF:  cpu time      0.0112: real time      0.0125
     LOOP+:  cpu time      0.0112: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.03000034 E(eV): -.32090674E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2248  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34125   -14.10140   -14.05963     0.74751    -0.48191    -0.84774
  in kB     -28.55814   -28.08053   -27.99735     1.48853    -0.95964    -1.68813
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.558     -28.080     -27.997       1.489      -0.960      -1.688
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07252      0.22554      6.51729        -0.000327      0.000012      0.000562
      0.92072     -3.87481      4.82349         0.004376      0.001095     -0.000915
      2.11008     -3.17547      4.92361         0.004426      0.000589      0.001530
      1.87749     -2.02210      4.89085         0.000977      0.000174      0.000110
     -1.24510      3.44701      8.93642         0.001629      0.000072      0.000812
      2.57979     -3.41112      5.89156         0.000492      0.000319      0.000719
     -1.13312      5.14950      4.82956        -0.000630      0.000664     -0.000055
     -4.24676     -3.35822      7.82437        -0.000361     -0.000130      0.000735
     -3.40588     -0.83814      7.89881        -0.000339     -0.000105     -0.000057
     -1.79057      0.17371      9.77836         0.000182     -0.000796      0.000099
     -1.80446      1.37970      2.45394         0.000117     -0.000182     -0.000653
     -1.79041      1.15191      7.33635        -0.000263      0.000167      0.000626
     -0.94181      1.81954      4.89412        -0.001476     -0.000605      0.000020
     -0.77580      3.50679      6.93539        -0.000285     -0.000016     -0.000555
     -0.79586     -1.31424      7.78654        -0.000404     -0.000057     -0.000608
     -0.58170     -1.03044     11.87655        -0.000551     -0.000455      0.000575
     -0.09383     -4.38882      4.69007         0.005350      0.002974     -0.003310
      0.63934     -3.50155      7.70993        -0.000023      0.000038     -0.000321
      0.78292      5.61855      6.63706        -0.000738      0.000363      0.000272
      0.75740      1.12573      2.92912        -0.000353     -0.000217      0.000951
      0.85430     -1.82406      9.80919        -0.001348     -0.000321      0.000036
      0.83968      1.40198      6.87502        -0.000496     -0.000044     -0.000742
      1.41708     -4.96492      9.80027        -0.000936     -0.000157     -0.000202
      1.88451     -1.21434      7.46639        -0.000324      0.000243      0.000620
      1.80854     -0.40593      4.86658         0.001065     -0.000275      0.000255
     -2.12426      1.10472     12.19072         0.000066      0.000065     -0.000142
      2.03651     -1.32946     12.14382        -0.000235     -0.000231     -0.000424
     -1.80724      5.86505      7.25474        -0.000763     -0.000445      0.000273
      3.34869      1.14967      3.34061        -0.000223     -0.000149     -0.000984
      3.64790      0.88842      6.63926        -0.000203     -0.000119      0.000686
      4.47203      3.40303      6.94051        -0.000126     -0.000234      0.000267
     -4.66768     -1.82380      8.16493        -0.000752      0.000040      0.000046
     -1.93247     -0.22820      8.19243        -0.000569     -0.000349      0.000050
     -1.91663     -0.27660     11.34580        -0.000542     -0.000373      0.000314
     -0.71804      5.03943      6.38942        -0.001059      0.000167     -0.000151
     -0.60994      1.92926      6.48522        -0.001200     -0.000114     -0.000273
     -0.57084      1.96501      3.31648        -0.000938     -0.000388      0.000451
      0.67172     -1.93136      8.20176        -0.001023     -0.000120     -0.000134
      0.70467     -1.92833     11.41239        -0.000960     -0.000438      0.000193
      0.81506     -5.01058      8.29932        -0.000558     -0.000017     -0.000783
      2.01715      0.22623      3.39318        -0.000167     -0.000361      0.000147
      4.87200      1.87587      6.46763        -0.000507     -0.000281     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90675839 eV

  ML energy  without entropy=     -320.90675839  ML energy(sigma->0) =     -320.90675839

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.03152382 E(eV): -.32090676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2249  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34093   -14.10111   -14.06021     0.74784    -0.48157    -0.84784
  in kB     -28.55751   -28.07995   -27.99851     1.48919    -0.95897    -1.68833
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.557     -28.080     -27.998       1.489      -0.959      -1.688
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07251      0.22554      6.51732        -0.000325      0.000016      0.000556
      0.92124     -3.87469      4.82339         0.004327      0.001089     -0.000909
      2.11062     -3.17541      4.92379         0.004379      0.000586      0.001515
      1.87796     -2.02203      4.89091         0.000967      0.000174      0.000108
     -1.24432      3.44704      8.93680         0.001613      0.000071      0.000805
      2.58004     -3.41098      5.89190         0.000485      0.000317      0.000711
     -1.13319      5.14954      4.82955        -0.000620      0.000665     -0.000054
     -4.24679     -3.35823      7.82443        -0.000361     -0.000130      0.000731
     -3.40592     -0.83814      7.89882        -0.000334     -0.000107     -0.000062
     -1.79055      0.17365      9.77837         0.000175     -0.000793      0.000100
     -1.80445      1.37969      2.45389         0.000117     -0.000184     -0.000647
     -1.79043      1.15192      7.33640        -0.000259      0.000163      0.000622
     -0.94193      1.81950      4.89412        -0.001463     -0.000604      0.000020
     -0.77581      3.50679      6.93535        -0.000288     -0.000017     -0.000553
     -0.79590     -1.31424      7.78649        -0.000398     -0.000058     -0.000601
     -0.58175     -1.03048     11.87661        -0.000546     -0.000452      0.000568
     -0.09334     -4.38858      4.68979         0.005290      0.002952     -0.003281
      0.63933     -3.50154      7.70990        -0.000019      0.000037     -0.000318
      0.78286      5.61859      6.63707        -0.000730      0.000356      0.000276
      0.75737      1.12571      2.92920        -0.000349     -0.000213      0.000941
      0.85417     -1.82408      9.80919        -0.001332     -0.000319      0.000035
      0.83963      1.40197      6.87496        -0.000490     -0.000040     -0.000735
      1.41699     -4.96493      9.80026        -0.000926     -0.000157     -0.000200
      1.88448     -1.21432      7.46644        -0.000321      0.000242      0.000614
      1.80863     -0.40596      4.86660         0.001055     -0.000270      0.000254
     -2.12425      1.10473     12.19071         0.000067      0.000063     -0.000141
      2.03649     -1.32948     12.14378        -0.000233     -0.000227     -0.000419
     -1.80730      5.86501      7.25476        -0.000756     -0.000440      0.000271
      3.34867      1.14965      3.34053        -0.000221     -0.000146     -0.000976
      3.64788      0.88841      6.63932        -0.000200     -0.000117      0.000679
      4.47201      3.40301      6.94054        -0.000121     -0.000233      0.000265
     -4.66772     -1.82380      8.16493        -0.000745      0.000041      0.000046
     -1.93250     -0.22822      8.19244        -0.000564     -0.000350      0.000049
     -1.91666     -0.27661     11.34581        -0.000538     -0.000374      0.000313
     -0.71809      5.03944      6.38941        -0.001049      0.000166     -0.000147
     -0.61000      1.92926      6.48521        -0.001189     -0.000114     -0.000270
     -0.57089      1.96499      3.31650        -0.000930     -0.000387      0.000448
      0.67166     -1.93137      8.20175        -0.001009     -0.000119     -0.000132
      0.70462     -1.92835     11.41240        -0.000948     -0.000435      0.000191
      0.81503     -5.01058      8.29928        -0.000549     -0.000018     -0.000777
      2.01714      0.22620      3.39319        -0.000163     -0.000354      0.000145
      4.87197      1.87586      6.46763        -0.000500     -0.000280     -0.000041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90677225 eV

  ML energy  without entropy=     -320.90677225  ML energy(sigma->0) =     -320.90677225

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.03304706 E(eV): -.32090677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2250  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34061   -14.10082   -14.06079     0.74817    -0.48124    -0.84794
  in kB     -28.55687   -28.07936   -27.99965     1.48985    -0.95830    -1.68852
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.557     -28.079     -28.000       1.490      -0.958      -1.689
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07249      0.22553      6.51735        -0.000322      0.000020      0.000551
      0.92177     -3.87458      4.82329         0.004280      0.001082     -0.000902
      2.11115     -3.17534      4.92397         0.004332      0.000583      0.001500
      1.87842     -2.02195      4.89097         0.000956      0.000173      0.000106
     -1.24355      3.44708      8.93717         0.001596      0.000070      0.000797
      2.58029     -3.41084      5.89224         0.000478      0.000314      0.000704
     -1.13325      5.14959      4.82954        -0.000610      0.000665     -0.000053
     -4.24681     -3.35824      7.82449        -0.000362     -0.000130      0.000727
     -3.40595     -0.83815      7.89882        -0.000329     -0.000109     -0.000068
     -1.79052      0.17359      9.77838         0.000168     -0.000790      0.000100
     -1.80444      1.37968      2.45383         0.000117     -0.000185     -0.000642
     -1.79046      1.15194      7.33645        -0.000255      0.000159      0.000618
     -0.94206      1.81946      4.89412        -0.001449     -0.000604      0.000021
     -0.77582      3.50679      6.93531        -0.000291     -0.000018     -0.000551
     -0.79594     -1.31425      7.78643        -0.000392     -0.000059     -0.000594
     -0.58180     -1.03051     11.87666        -0.000540     -0.000449      0.000561
     -0.09286     -4.38833      4.68951         0.005231      0.002929     -0.003251
      0.63932     -3.50154      7.70987        -0.000014      0.000037     -0.000315
      0.78279      5.61863      6.63708        -0.000723      0.000349      0.000280
      0.75733      1.12569      2.92928        -0.000344     -0.000208      0.000931
      0.85405     -1.82411      9.80919        -0.001315     -0.000317      0.000035
      0.83959      1.40196      6.87489        -0.000485     -0.000036     -0.000727
      1.41691     -4.96495      9.80024        -0.000916     -0.000156     -0.000199
      1.88445     -1.21430      7.46649        -0.000317      0.000242      0.000608
      1.80872     -0.40599      4.86662         0.001045     -0.000264      0.000252
     -2.12425      1.10474     12.19070         0.000067      0.000061     -0.000139
      2.03647     -1.32950     12.14374        -0.000231     -0.000223     -0.000414
     -1.80737      5.86497      7.25478        -0.000749     -0.000435      0.000269
      3.34865      1.14963      3.34044        -0.000218     -0.000143     -0.000967
      3.64786      0.88840      6.63939        -0.000198     -0.000115      0.000672
      4.47199      3.40299      6.94056        -0.000117     -0.000231      0.000263
     -4.66775     -1.82380      8.16493        -0.000738      0.000041      0.000046
     -1.93253     -0.22823      8.19244        -0.000558     -0.000350      0.000048
     -1.91668     -0.27662     11.34583        -0.000535     -0.000376      0.000312
     -0.71814      5.03944      6.38940        -0.001039      0.000166     -0.000144
     -0.61005      1.92925      6.48520        -0.001179     -0.000114     -0.000268
     -0.57093      1.96498      3.31652        -0.000922     -0.000386      0.000445
      0.67161     -1.93138      8.20174        -0.000995     -0.000118     -0.000130
      0.70457     -1.92837     11.41241        -0.000935     -0.000432      0.000189
      0.81499     -5.01058      8.29925        -0.000540     -0.000018     -0.000770
      2.01713      0.22618      3.39319        -0.000160     -0.000347      0.000142
      4.87194      1.87584      6.46763        -0.000492     -0.000279     -0.000041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90678596 eV

  ML energy  without entropy=     -320.90678596  ML energy(sigma->0) =     -320.90678596

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.03457006 E(eV): -.32090679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2251  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34028   -14.10052   -14.06136     0.74851    -0.48090    -0.84803
  in kB     -28.55622   -28.07878   -28.00079     1.49052    -0.95763    -1.68872
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.556     -28.079     -28.001       1.491      -0.958      -1.689
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07247      0.22553      6.51738        -0.000319      0.000023      0.000545
      0.92230     -3.87446      4.82318         0.004232      0.001076     -0.000895
      2.11168     -3.17528      4.92415         0.004284      0.000580      0.001484
      1.87889     -2.02188      4.89102         0.000946      0.000173      0.000104
     -1.24278      3.44711      8.93755         0.001580      0.000069      0.000789
      2.58054     -3.41070      5.89257         0.000471      0.000312      0.000697
     -1.13331      5.14963      4.82954        -0.000601      0.000665     -0.000052
     -4.24684     -3.35825      7.82454        -0.000362     -0.000129      0.000723
     -3.40598     -0.83815      7.89883        -0.000324     -0.000111     -0.000073
     -1.79050      0.17353      9.77838         0.000161     -0.000786      0.000100
     -1.80443      1.37967      2.45378         0.000117     -0.000186     -0.000637
     -1.79049      1.15196      7.33650        -0.000250      0.000156      0.000614
     -0.94219      1.81941      4.89412        -0.001436     -0.000603      0.000021
     -0.77584      3.50679      6.93527        -0.000294     -0.000018     -0.000549
     -0.79598     -1.31425      7.78638        -0.000387     -0.000060     -0.000587
     -0.58185     -1.03055     11.87671        -0.000535     -0.000447      0.000554
     -0.09237     -4.38809      4.68922         0.005172      0.002907     -0.003222
      0.63931     -3.50154      7.70985        -0.000010      0.000036     -0.000313
      0.78273      5.61867      6.63709        -0.000715      0.000342      0.000284
      0.75730      1.12566      2.92937        -0.000340     -0.000204      0.000921
      0.85393     -1.82413      9.80920        -0.001299     -0.000315      0.000035
      0.83954      1.40194      6.87483        -0.000479     -0.000031     -0.000720
      1.41682     -4.96496      9.80022        -0.000905     -0.000155     -0.000198
      1.88442     -1.21429      7.46655        -0.000314      0.000241      0.000602
      1.80881     -0.40601      4.86664         0.001035     -0.000259      0.000251
     -2.12425      1.10475     12.19069         0.000067      0.000059     -0.000138
      2.03645     -1.32952     12.14370        -0.000229     -0.000220     -0.000408
     -1.80744      5.86493      7.25480        -0.000742     -0.000430      0.000268
      3.34863      1.14962      3.34036        -0.000215     -0.000140     -0.000959
      3.64785      0.88838      6.63945        -0.000195     -0.000113      0.000665
      4.47197      3.40297      6.94058        -0.000112     -0.000230      0.000261
     -4.66779     -1.82380      8.16493        -0.000731      0.000042      0.000046
     -1.93256     -0.22824      8.19244        -0.000553     -0.000351      0.000047
     -1.91671     -0.27664     11.34584        -0.000531     -0.000377      0.000311
     -0.71819      5.03945      6.38939        -0.001030      0.000165     -0.000140
     -0.61011      1.92925      6.48518        -0.001168     -0.000114     -0.000265
     -0.57098      1.96496      3.31654        -0.000914     -0.000385      0.000442
      0.67155     -1.93138      8.20174        -0.000981     -0.000117     -0.000128
      0.70452     -1.92839     11.41242        -0.000923     -0.000428      0.000186
      0.81496     -5.01058      8.29921        -0.000531     -0.000019     -0.000764
      2.01712      0.22616      3.39320        -0.000157     -0.000339      0.000140
      4.87191      1.87583      6.46763        -0.000485     -0.000277     -0.000042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90679953 eV

  ML energy  without entropy=     -320.90679953  ML energy(sigma->0) =     -320.90679953

      MLFF:  cpu time      0.0146: real time      0.0150
     LOOP+:  cpu time      0.0146: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.03609282 E(eV): -.32090680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2252  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33995   -14.10023   -14.06193     0.74884    -0.48057    -0.84813
  in kB     -28.55556   -28.07819   -28.00193     1.49119    -0.95696    -1.68891
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.555     -28.078     -28.002       1.491      -0.957      -1.689
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07246      0.22553      6.51741        -0.000316      0.000027      0.000540
      0.92282     -3.87434      4.82308         0.004185      0.001070     -0.000888
      2.11221     -3.17522      4.92434         0.004236      0.000576      0.001468
      1.87935     -2.02181      4.89108         0.000936      0.000172      0.000102
     -1.24200      3.44714      8.93792         0.001563      0.000069      0.000782
      2.58080     -3.41056      5.89291         0.000465      0.000310      0.000691
     -1.13337      5.14968      4.82953        -0.000591      0.000666     -0.000050
     -4.24686     -3.35826      7.82460        -0.000362     -0.000129      0.000718
     -3.40601     -0.83815      7.89883        -0.000319     -0.000113     -0.000078
     -1.79047      0.17347      9.77839         0.000154     -0.000783      0.000099
     -1.80443      1.37966      2.45372         0.000116     -0.000188     -0.000631
     -1.79051      1.15198      7.33655        -0.000245      0.000153      0.000609
     -0.94231      1.81937      4.89412        -0.001422     -0.000603      0.000022
     -0.77585      3.50679      6.93522        -0.000296     -0.000019     -0.000547
     -0.79601     -1.31425      7.78632        -0.000381     -0.000061     -0.000579
     -0.58190     -1.03058     11.87676        -0.000529     -0.000444      0.000547
     -0.09189     -4.38784      4.68894         0.005114      0.002884     -0.003193
      0.63929     -3.50154      7.70982        -0.000005      0.000035     -0.000310
      0.78266      5.61871      6.63711        -0.000708      0.000336      0.000288
      0.75727      1.12564      2.92945        -0.000335     -0.000200      0.000912
      0.85380     -1.82416      9.80920        -0.001283     -0.000313      0.000035
      0.83950      1.40193      6.87476        -0.000474     -0.000027     -0.000713
      1.41674     -4.96497      9.80021        -0.000895     -0.000154     -0.000196
      1.88439     -1.21427      7.46660        -0.000310      0.000241      0.000595
      1.80890     -0.40604      4.86666         0.001025     -0.000254      0.000249
     -2.12424      1.10476     12.19067         0.000067      0.000057     -0.000136
      2.03643     -1.32955     12.14367        -0.000227     -0.000216     -0.000403
     -1.80751      5.86489      7.25483        -0.000735     -0.000425      0.000266
      3.34860      1.14960      3.34027        -0.000211     -0.000137     -0.000951
      3.64783      0.88837      6.63951        -0.000192     -0.000111      0.000658
      4.47196      3.40295      6.94060        -0.000107     -0.000228      0.000259
     -4.66783     -1.82380      8.16493        -0.000723      0.000043      0.000046
     -1.93259     -0.22826      8.19244        -0.000548     -0.000352      0.000046
     -1.91673     -0.27665     11.34585        -0.000528     -0.000378      0.000310
     -0.71824      5.03946      6.38938        -0.001020      0.000164     -0.000137
     -0.61017      1.92924      6.48517        -0.001157     -0.000114     -0.000262
     -0.57103      1.96494      3.31657        -0.000906     -0.000384      0.000439
      0.67149     -1.93139      8.20173        -0.000966     -0.000116     -0.000126
      0.70446     -1.92841     11.41243        -0.000911     -0.000425      0.000184
      0.81493     -5.01058      8.29917        -0.000523     -0.000019     -0.000758
      2.01711      0.22614      3.39321        -0.000154     -0.000332      0.000137
      4.87188      1.87582      6.46763        -0.000478     -0.000276     -0.000042
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90681296 eV

  ML energy  without entropy=     -320.90681296  ML energy(sigma->0) =     -320.90681296

      MLFF:  cpu time      0.0138: real time      0.0170
     LOOP+:  cpu time      0.0138: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.03761534 E(eV): -.32090681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2253  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33962   -14.09993   -14.06250     0.74918    -0.48023    -0.84823
  in kB     -28.55489   -28.07760   -28.00306     1.49187    -0.95630    -1.68910
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.555     -28.078     -28.003       1.492      -0.956      -1.689
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07244      0.22552      6.51744        -0.000314      0.000031      0.000535
      0.92335     -3.87423      4.82298         0.004138      0.001064     -0.000881
      2.11274     -3.17516      4.92452         0.004187      0.000573      0.001452
      1.87982     -2.02173      4.89114         0.000926      0.000171      0.000100
     -1.24123      3.44717      8.93830         0.001546      0.000068      0.000774
      2.58105     -3.41042      5.89325         0.000459      0.000308      0.000684
     -1.13343      5.14973      4.82953        -0.000581      0.000666     -0.000049
     -4.24689     -3.35827      7.82466        -0.000363     -0.000128      0.000714
     -3.40605     -0.83816      7.89884        -0.000314     -0.000115     -0.000083
     -1.79045      0.17340      9.77840         0.000147     -0.000780      0.000099
     -1.80442      1.37965      2.45367         0.000116     -0.000189     -0.000626
     -1.79054      1.15199      7.33660        -0.000241      0.000151      0.000604
     -0.94244      1.81933      4.89412        -0.001408     -0.000602      0.000022
     -0.77587      3.50679      6.93518        -0.000299     -0.000019     -0.000544
     -0.79605     -1.31425      7.78627        -0.000375     -0.000062     -0.000572
     -0.58195     -1.03062     11.87681        -0.000523     -0.000442      0.000540
     -0.09140     -4.38759      4.68866         0.005056      0.002862     -0.003163
      0.63929     -3.50153      7.70980        -0.000001      0.000034     -0.000307
      0.78260      5.61875      6.63712        -0.000700      0.000329      0.000292
      0.75723      1.12562      2.92953        -0.000331     -0.000196      0.000902
      0.85368     -1.82418      9.80920        -0.001266     -0.000312      0.000034
      0.83945      1.40192      6.87470        -0.000469     -0.000024     -0.000706
      1.41665     -4.96498      9.80019        -0.000885     -0.000153     -0.000195
      1.88436     -1.21425      7.46665        -0.000306      0.000240      0.000589
      1.80900     -0.40607      4.86669         0.001015     -0.000248      0.000247
     -2.12424      1.10477     12.19066         0.000068      0.000055     -0.000135
      2.03641     -1.32957     12.14363        -0.000225     -0.000212     -0.000398
     -1.80757      5.86484      7.25485        -0.000728     -0.000420      0.000264
      3.34858      1.14958      3.34019        -0.000208     -0.000133     -0.000942
      3.64781      0.88836      6.63957        -0.000190     -0.000109      0.000651
      4.47194      3.40293      6.94062        -0.000103     -0.000226      0.000258
     -4.66787     -1.82380      8.16494        -0.000716      0.000044      0.000045
     -1.93262     -0.22827      8.19245        -0.000543     -0.000353      0.000045
     -1.91676     -0.27666     11.34587        -0.000524     -0.000379      0.000308
     -0.71830      5.03947      6.38937        -0.001010      0.000163     -0.000133
     -0.61023      1.92924      6.48516        -0.001147     -0.000114     -0.000260
     -0.57107      1.96493      3.31659        -0.000899     -0.000384      0.000436
      0.67144     -1.93139      8.20172        -0.000952     -0.000115     -0.000124
      0.70441     -1.92843     11.41244        -0.000899     -0.000422      0.000182
      0.81490     -5.01058      8.29913        -0.000514     -0.000020     -0.000751
      2.01710      0.22612      3.39321        -0.000152     -0.000325      0.000135
      4.87186      1.87581      6.46763        -0.000471     -0.000275     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90682625 eV

  ML energy  without entropy=     -320.90682625  ML energy(sigma->0) =     -320.90682625

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.03913763 E(eV): -.32090683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2254  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33927   -14.09964   -14.06307     0.74952    -0.47990    -0.84832
  in kB     -28.55421   -28.07701   -28.00419     1.49255    -0.95563    -1.68929
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.554     -28.077     -28.004       1.493      -0.956      -1.689
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07242      0.22552      6.51747        -0.000311      0.000035      0.000529
      0.92388     -3.87411      4.82288         0.004091      0.001057     -0.000874
      2.11327     -3.17510      4.92470         0.004139      0.000569      0.001436
      1.88028     -2.02166      4.89119         0.000915      0.000169      0.000098
     -1.24045      3.44721      8.93867         0.001529      0.000068      0.000767
      2.58130     -3.41028      5.89359         0.000452      0.000305      0.000677
     -1.13349      5.14977      4.82952        -0.000571      0.000666     -0.000048
     -4.24691     -3.35828      7.82472        -0.000363     -0.000127      0.000710
     -3.40608     -0.83816      7.89884        -0.000309     -0.000117     -0.000088
     -1.79042      0.17334      9.77841         0.000140     -0.000777      0.000098
     -1.80441      1.37964      2.45361         0.000116     -0.000190     -0.000620
     -1.79057      1.15201      7.33665        -0.000236      0.000148      0.000600
     -0.94257      1.81928      4.89413        -0.001395     -0.000601      0.000022
     -0.77588      3.50678      6.93514        -0.000302     -0.000020     -0.000542
     -0.79609     -1.31425      7.78621        -0.000370     -0.000063     -0.000565
     -0.58200     -1.03066     11.87687        -0.000517     -0.000439      0.000533
     -0.09092     -4.38735      4.68837         0.004998      0.002840     -0.003134
      0.63928     -3.50153      7.70977         0.000003      0.000034     -0.000304
      0.78253      5.61879      6.63713        -0.000693      0.000322      0.000296
      0.75720      1.12560      2.92962        -0.000326     -0.000192      0.000892
      0.85356     -1.82421      9.80920        -0.001250     -0.000310      0.000034
      0.83941      1.40191      6.87464        -0.000463     -0.000020     -0.000698
      1.41657     -4.96500      9.80017        -0.000874     -0.000153     -0.000193
      1.88433     -1.21424      7.46671        -0.000303      0.000239      0.000583
      1.80909     -0.40610      4.86671         0.001005     -0.000243      0.000245
     -2.12423      1.10478     12.19065         0.000068      0.000053     -0.000134
      2.03639     -1.32959     12.14359        -0.000223     -0.000208     -0.000392
     -1.80764      5.86480      7.25487        -0.000721     -0.000415      0.000263
      3.34856      1.14957      3.34011        -0.000204     -0.000130     -0.000934
      3.64779      0.88835      6.63963        -0.000188     -0.000107      0.000644
      4.47192      3.40291      6.94064        -0.000098     -0.000224      0.000256
     -4.66790     -1.82380      8.16494        -0.000708      0.000044      0.000045
     -1.93265     -0.22828      8.19245        -0.000538     -0.000355      0.000045
     -1.91679     -0.27668     11.34588        -0.000521     -0.000379      0.000307
     -0.71835      5.03947      6.38936        -0.001000      0.000161     -0.000130
     -0.61029      1.92923      6.48514        -0.001137     -0.000114     -0.000257
     -0.57112      1.96491      3.31661        -0.000891     -0.000383      0.000433
      0.67138     -1.93140      8.20171        -0.000938     -0.000114     -0.000122
      0.70436     -1.92845     11.41245        -0.000888     -0.000419      0.000180
      0.81487     -5.01058      8.29909        -0.000506     -0.000020     -0.000745
      2.01709      0.22610      3.39322        -0.000150     -0.000319      0.000133
      4.87183      1.87579      6.46763        -0.000463     -0.000273     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90683939 eV

  ML energy  without entropy=     -320.90683939  ML energy(sigma->0) =     -320.90683939

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.04065969 E(eV): -.32090684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2255  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33893   -14.09934   -14.06364     0.74987    -0.47956    -0.84842
  in kB     -28.55352   -28.07642   -28.00532     1.49324    -0.95497    -1.68947
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.553     -28.076     -28.005       1.493      -0.955      -1.689
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07240      0.22552      6.51749        -0.000308      0.000038      0.000524
      0.92440     -3.87399      4.82278         0.004043      0.001051     -0.000867
      2.11381     -3.17504      4.92488         0.004092      0.000566      0.001419
      1.88075     -2.02159      4.89125         0.000905      0.000168      0.000097
     -1.23968      3.44724      8.93905         0.001512      0.000067      0.000760
      2.58155     -3.41014      5.89393         0.000445      0.000303      0.000670
     -1.13355      5.14982      4.82952        -0.000562      0.000666     -0.000047
     -4.24694     -3.35829      7.82478        -0.000363     -0.000127      0.000705
     -3.40611     -0.83817      7.89884        -0.000304     -0.000119     -0.000093
     -1.79040      0.17328      9.77842         0.000133     -0.000773      0.000097
     -1.80440      1.37962      2.45356         0.000116     -0.000191     -0.000615
     -1.79059      1.15203      7.33671        -0.000231      0.000146      0.000595
     -0.94269      1.81924      4.89413        -0.001381     -0.000600      0.000021
     -0.77590      3.50678      6.93510        -0.000304     -0.000020     -0.000540
     -0.79613     -1.31426      7.78616        -0.000364     -0.000064     -0.000558
     -0.58205     -1.03069     11.87692        -0.000511     -0.000437      0.000526
     -0.09044     -4.38710      4.68809         0.004942      0.002818     -0.003104
      0.63927     -3.50153      7.70974         0.000007      0.000033     -0.000301
      0.78246      5.61882      6.63715        -0.000685      0.000316      0.000299
      0.75717      1.12557      2.92970        -0.000322     -0.000188      0.000882
      0.85344     -1.82424      9.80921        -0.001233     -0.000308      0.000033
      0.83936      1.40190      6.87457        -0.000457     -0.000016     -0.000691
      1.41648     -4.96501      9.80016        -0.000864     -0.000152     -0.000192
      1.88430     -1.21422      7.46676        -0.000299      0.000239      0.000577
      1.80918     -0.40613      4.86673         0.000994     -0.000238      0.000242
     -2.12423      1.10479     12.19064         0.000068      0.000051     -0.000132
      2.03637     -1.32961     12.14355        -0.000221     -0.000205     -0.000387
     -1.80771      5.86476      7.25489        -0.000714     -0.000410      0.000261
      3.34854      1.14955      3.34002        -0.000200     -0.000126     -0.000926
      3.64777      0.88834      6.63969        -0.000186     -0.000105      0.000636
      4.47190      3.40289      6.94067        -0.000094     -0.000223      0.000254
     -4.66794     -1.82380      8.16494        -0.000701      0.000045      0.000045
     -1.93267     -0.22829      8.19245        -0.000533     -0.000356      0.000045
     -1.91681     -0.27669     11.34589        -0.000517     -0.000380      0.000306
     -0.71840      5.03948      6.38935        -0.000990      0.000160     -0.000126
     -0.61035      1.92923      6.48513        -0.001126     -0.000114     -0.000254
     -0.57116      1.96490      3.31663        -0.000884     -0.000382      0.000430
      0.67133     -1.93140      8.20171        -0.000924     -0.000114     -0.000120
      0.70431     -1.92847     11.41246        -0.000876     -0.000416      0.000178
      0.81484     -5.01058      8.29906        -0.000498     -0.000020     -0.000738
      2.01708      0.22608      3.39323        -0.000148     -0.000312      0.000131
      4.87180      1.87578      6.46763        -0.000456     -0.000272     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90685240 eV

  ML energy  without entropy=     -320.90685240  ML energy(sigma->0) =     -320.90685240

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.04218151 E(eV): -.32090685E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2256  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33857   -14.09904   -14.06420     0.75022    -0.47923    -0.84851
  in kB     -28.55281   -28.07583   -28.00644     1.49393    -0.95431    -1.68966
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.552     -28.076     -28.006       1.494      -0.954      -1.690
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07239      0.22551      6.51752        -0.000305      0.000042      0.000519
      0.92493     -3.87387      4.82268         0.003996      0.001044     -0.000860
      2.11434     -3.17497      4.92507         0.004044      0.000563      0.001404
      1.88121     -2.02151      4.89131         0.000896      0.000166      0.000095
     -1.23891      3.44727      8.93943         0.001495      0.000067      0.000753
      2.58179     -3.41000      5.89427         0.000438      0.000302      0.000662
     -1.13361      5.14987      4.82951        -0.000552      0.000665     -0.000046
     -4.24696     -3.35830      7.82483        -0.000363     -0.000126      0.000701
     -3.40614     -0.83817      7.89885        -0.000299     -0.000121     -0.000098
     -1.79038      0.17322      9.77842         0.000126     -0.000770      0.000096
     -1.80439      1.37961      2.45350         0.000116     -0.000192     -0.000609
     -1.79062      1.15204      7.33676        -0.000227      0.000143      0.000590
     -0.94282      1.81919      4.89413        -0.001368     -0.000599      0.000021
     -0.77592      3.50678      6.93505        -0.000307     -0.000020     -0.000538
     -0.79617     -1.31426      7.78610        -0.000359     -0.000064     -0.000550
     -0.58210     -1.03073     11.87697        -0.000505     -0.000434      0.000520
     -0.08995     -4.38685      4.68780         0.004885      0.002795     -0.003074
      0.63926     -3.50152      7.70972         0.000011      0.000033     -0.000299
      0.78240      5.61886      6.63716        -0.000678      0.000309      0.000303
      0.75713      1.12555      2.92978        -0.000317     -0.000184      0.000872
      0.85331     -1.82426      9.80921        -0.001217     -0.000306      0.000033
      0.83932      1.40189      6.87451        -0.000451     -0.000013     -0.000683
      1.41640     -4.96502      9.80014        -0.000854     -0.000151     -0.000190
      1.88427     -1.21420      7.46682        -0.000295      0.000238      0.000571
      1.80927     -0.40616      4.86675         0.000984     -0.000233      0.000239
     -2.12423      1.10480     12.19062         0.000069      0.000048     -0.000131
      2.03635     -1.32964     12.14351        -0.000219     -0.000201     -0.000382
     -1.80777      5.86472      7.25491        -0.000707     -0.000405      0.000260
      3.34852      1.14953      3.33994        -0.000197     -0.000123     -0.000917
      3.64775      0.88832      6.63975        -0.000184     -0.000103      0.000629
      4.47189      3.40287      6.94069        -0.000089     -0.000221      0.000252
     -4.66798     -1.82379      8.16494        -0.000693      0.000046      0.000045
     -1.93270     -0.22831      8.19246        -0.000528     -0.000357      0.000045
     -1.91684     -0.27671     11.34591        -0.000514     -0.000380      0.000305
     -0.71845      5.03949      6.38934        -0.000980      0.000158     -0.000123
     -0.61041      1.92922      6.48512        -0.001116     -0.000114     -0.000252
     -0.57121      1.96488      3.31665        -0.000877     -0.000381      0.000427
      0.67128     -1.93141      8.20170        -0.000910     -0.000113     -0.000118
      0.70426     -1.92849     11.41246        -0.000864     -0.000413      0.000176
      0.81481     -5.01058      8.29902        -0.000490     -0.000020     -0.000731
      2.01707      0.22605      3.39324        -0.000146     -0.000305      0.000129
      4.87177      1.87577      6.46763        -0.000449     -0.000271     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90686526 eV

  ML energy  without entropy=     -320.90686526  ML energy(sigma->0) =     -320.90686526

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.04370309 E(eV): -.32090687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2257  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33822   -14.09874   -14.06476     0.75057    -0.47890    -0.84860
  in kB     -28.55210   -28.07523   -28.00756     1.49463    -0.95365    -1.68985
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.552     -28.075     -28.007       1.495      -0.954      -1.690
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07237      0.22551      6.51755        -0.000303      0.000046      0.000515
      0.92545     -3.87375      4.82258         0.003950      0.001037     -0.000853
      2.11487     -3.17491      4.92525         0.003997      0.000559      0.001388
      1.88168     -2.02144      4.89136         0.000886      0.000165      0.000094
     -1.23814      3.44731      8.93980         0.001479      0.000066      0.000745
      2.58204     -3.40986      5.89461         0.000432      0.000300      0.000655
     -1.13367      5.14992      4.82950        -0.000542      0.000665     -0.000045
     -4.24699     -3.35831      7.82489        -0.000363     -0.000125      0.000696
     -3.40618     -0.83817      7.89885        -0.000294     -0.000123     -0.000103
     -1.79035      0.17316      9.77843         0.000119     -0.000767      0.000095
     -1.80439      1.37960      2.45345         0.000115     -0.000192     -0.000603
     -1.79064      1.15206      7.33681        -0.000223      0.000140      0.000586
     -0.94295      1.81915      4.89413        -0.001354     -0.000598      0.000021
     -0.77593      3.50678      6.93501        -0.000309     -0.000020     -0.000535
     -0.79620     -1.31426      7.78605        -0.000354     -0.000065     -0.000543
     -0.58215     -1.03077     11.87702        -0.000499     -0.000432      0.000514
     -0.08947     -4.38660      4.68752         0.004828      0.002773     -0.003045
      0.63925     -3.50152      7.70969         0.000015      0.000033     -0.000296
      0.78233      5.61890      6.63718        -0.000671      0.000303      0.000307
      0.75710      1.12553      2.92986        -0.000312     -0.000180      0.000862
      0.85319     -1.82429      9.80921        -0.001201     -0.000303      0.000033
      0.83927      1.40189      6.87445        -0.000445     -0.000009     -0.000676
      1.41631     -4.96504      9.80012        -0.000844     -0.000150     -0.000188
      1.88424     -1.21418      7.46687        -0.000291      0.000237      0.000564
      1.80937     -0.40618      4.86677         0.000974     -0.000228      0.000236
     -2.12422      1.10480     12.19061         0.000069      0.000046     -0.000130
      2.03632     -1.32966     12.14347        -0.000217     -0.000197     -0.000377
     -1.80784      5.86468      7.25493        -0.000701     -0.000400      0.000258
      3.34850      1.14952      3.33985        -0.000194     -0.000120     -0.000909
      3.64773      0.88831      6.63981        -0.000182     -0.000101      0.000622
      4.47187      3.40285      6.94071        -0.000085     -0.000219      0.000250
     -4.66802     -1.82379      8.16494        -0.000685      0.000047      0.000045
     -1.93273     -0.22832      8.19246        -0.000522     -0.000358      0.000044
     -1.91686     -0.27672     11.34592        -0.000510     -0.000380      0.000303
     -0.71851      5.03950      6.38934        -0.000970      0.000157     -0.000119
     -0.61046      1.92922      6.48510        -0.001105     -0.000114     -0.000249
     -0.57125      1.96486      3.31667        -0.000869     -0.000380      0.000424
      0.67122     -1.93142      8.20169        -0.000897     -0.000113     -0.000116
      0.70421     -1.92851     11.41247        -0.000853     -0.000410      0.000174
      0.81477     -5.01058      8.29898        -0.000482     -0.000020     -0.000725
      2.01706      0.22603      3.39324        -0.000143     -0.000299      0.000128
      4.87174      1.87576      6.46762        -0.000441     -0.000269     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90687798 eV

  ML energy  without entropy=     -320.90687798  ML energy(sigma->0) =     -320.90687798

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.04522444 E(eV): -.32090688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2258  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33785   -14.09844   -14.06532     0.75092    -0.47857    -0.84870
  in kB     -28.55137   -28.07463   -28.00868     1.49533    -0.95299    -1.69004
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.551     -28.075     -28.009       1.495      -0.953      -1.690
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07235      0.22551      6.51758        -0.000300      0.000050      0.000510
      0.92597     -3.87363      4.82247         0.003903      0.001031     -0.000845
      2.11540     -3.17485      4.92543         0.003949      0.000556      0.001372
      1.88214     -2.02136      4.89142         0.000876      0.000164      0.000093
     -1.23736      3.44734      8.94018         0.001462      0.000065      0.000738
      2.58229     -3.40971      5.89495         0.000425      0.000298      0.000647
     -1.13373      5.14996      4.82950        -0.000533      0.000665     -0.000044
     -4.24701     -3.35832      7.82495        -0.000363     -0.000125      0.000692
     -3.40621     -0.83818      7.89885        -0.000289     -0.000125     -0.000108
     -1.79033      0.17309      9.77844         0.000112     -0.000763      0.000094
     -1.80438      1.37959      2.45339         0.000115     -0.000193     -0.000598
     -1.79067      1.15208      7.33686        -0.000219      0.000137      0.000581
     -0.94307      1.81910      4.89413        -0.001340     -0.000597      0.000020
     -0.77595      3.50678      6.93496        -0.000312     -0.000020     -0.000533
     -0.79624     -1.31426      7.78599        -0.000348     -0.000066     -0.000536
     -0.58220     -1.03080     11.87707        -0.000493     -0.000429      0.000507
     -0.08899     -4.38635      4.68723         0.004771      0.002750     -0.003015
      0.63924     -3.50152      7.70966         0.000019      0.000033     -0.000293
      0.78227      5.61894      6.63719        -0.000663      0.000296      0.000310
      0.75707      1.12551      2.92995        -0.000308     -0.000176      0.000852
      0.85307     -1.82431      9.80921        -0.001184     -0.000301      0.000033
      0.83923      1.40188      6.87438        -0.000439     -0.000006     -0.000668
      1.41623     -4.96505      9.80010        -0.000833     -0.000150     -0.000187
      1.88421     -1.21417      7.46692        -0.000288      0.000237      0.000558
      1.80946     -0.40621      4.86680         0.000964     -0.000223      0.000233
     -2.12422      1.10481     12.19060         0.000070      0.000043     -0.000129
      2.03630     -1.32968     12.14344        -0.000215     -0.000194     -0.000371
     -1.80791      5.86464      7.25496        -0.000694     -0.000395      0.000256
      3.34848      1.14950      3.33977        -0.000191     -0.000117     -0.000901
      3.64771      0.88830      6.63987        -0.000180     -0.000099      0.000615
      4.47185      3.40284      6.94073        -0.000081     -0.000217      0.000247
     -4.66805     -1.82379      8.16495        -0.000678      0.000048      0.000045
     -1.93276     -0.22834      8.19246        -0.000517     -0.000358      0.000044
     -1.91689     -0.27673     11.34593        -0.000506     -0.000381      0.000302
     -0.71856      5.03950      6.38933        -0.000960      0.000155     -0.000116
     -0.61052      1.92921      6.48509        -0.001094     -0.000114     -0.000246
     -0.57130      1.96485      3.31669        -0.000862     -0.000379      0.000421
      0.67117     -1.93142      8.20169        -0.000883     -0.000112     -0.000115
      0.70416     -1.92853     11.41248        -0.000841     -0.000407      0.000172
      0.81474     -5.01058      8.29894        -0.000474     -0.000020     -0.000718
      2.01705      0.22601      3.39325        -0.000141     -0.000293      0.000127
      4.87171      1.87574      6.46762        -0.000434     -0.000268     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90689057 eV

  ML energy  without entropy=     -320.90689057  ML energy(sigma->0) =     -320.90689057

      MLFF:  cpu time      0.0101: real time      0.0147
     LOOP+:  cpu time      0.0101: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.04674556 E(eV): -.32090689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2259  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33748   -14.09814   -14.06588     0.75128    -0.47824    -0.84879
  in kB     -28.55063   -28.07403   -28.00979     1.49604    -0.95233    -1.69022
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.550     -28.074     -28.010       1.496      -0.952      -1.690
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07233      0.22550      6.51761        -0.000297      0.000053      0.000505
      0.92650     -3.87351      4.82237         0.003857      0.001024     -0.000838
      2.11593     -3.17478      4.92561         0.003902      0.000553      0.001356
      1.88261     -2.02129      4.89147         0.000866      0.000163      0.000092
     -1.23659      3.44737      8.94056         0.001445      0.000065      0.000730
      2.58254     -3.40957      5.89529         0.000419      0.000295      0.000640
     -1.13379      5.15001      4.82949        -0.000523      0.000664     -0.000043
     -4.24704     -3.35833      7.82501        -0.000363     -0.000124      0.000687
     -3.40624     -0.83818      7.89886        -0.000285     -0.000127     -0.000113
     -1.79031      0.17303      9.77845         0.000105     -0.000760      0.000093
     -1.80437      1.37958      2.45334         0.000115     -0.000194     -0.000592
     -1.79070      1.15209      7.33691        -0.000216      0.000134      0.000577
     -0.94320      1.81906      4.89413        -0.001326     -0.000596      0.000020
     -0.77597      3.50678      6.93492        -0.000314     -0.000020     -0.000530
     -0.79628     -1.31427      7.78594        -0.000343     -0.000066     -0.000528
     -0.58224     -1.03084     11.87713        -0.000488     -0.000427      0.000501
     -0.08851     -4.38610      4.68695         0.004714      0.002727     -0.002985
      0.63923     -3.50151      7.70963         0.000022      0.000033     -0.000290
      0.78220      5.61897      6.63721        -0.000656      0.000290      0.000314
      0.75703      1.12548      2.93003        -0.000303     -0.000172      0.000842
      0.85295     -1.82434      9.80922        -0.001168     -0.000299      0.000033
      0.83918      1.40187      6.87432        -0.000433     -0.000003     -0.000661
      1.41614     -4.96506      9.80009        -0.000823     -0.000149     -0.000185
      1.88418     -1.21415      7.46698        -0.000284      0.000236      0.000551
      1.80955     -0.40624      4.86682         0.000953     -0.000218      0.000229
     -2.12421      1.10482     12.19059         0.000070      0.000041     -0.000128
      2.03628     -1.32970     12.14340        -0.000214     -0.000190     -0.000366
     -1.80798      5.86460      7.25498        -0.000687     -0.000390      0.000255
      3.34846      1.14949      3.33968        -0.000188     -0.000115     -0.000892
      3.64769      0.88829      6.63993        -0.000178     -0.000097      0.000608
      4.47184      3.40282      6.94075        -0.000076     -0.000215      0.000245
     -4.66809     -1.82379      8.16495        -0.000670      0.000049      0.000044
     -1.93279     -0.22835      8.19246        -0.000511     -0.000359      0.000043
     -1.91692     -0.27675     11.34595        -0.000502     -0.000381      0.000301
     -0.71861      5.03951      6.38932        -0.000951      0.000154     -0.000112
     -0.61058      1.92921      6.48507        -0.001084     -0.000114     -0.000244
     -0.57134      1.96483      3.31671        -0.000855     -0.000378      0.000417
      0.67111     -1.93143      8.20168        -0.000870     -0.000112     -0.000113
      0.70411     -1.92855     11.41249        -0.000830     -0.000403      0.000170
      0.81471     -5.01058      8.29890        -0.000466     -0.000020     -0.000711
      2.01704      0.22599      3.39326        -0.000138     -0.000286      0.000125
      4.87169      1.87573      6.46762        -0.000427     -0.000266     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90690301 eV

  ML energy  without entropy=     -320.90690301  ML energy(sigma->0) =     -320.90690301

      MLFF:  cpu time      0.0103: real time      0.0190
     LOOP+:  cpu time      0.0103: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.04826643 E(eV): -.32090690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2260  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33710   -14.09784   -14.06643     0.75164    -0.47791    -0.84888
  in kB     -28.54988   -28.07343   -28.01089     1.49676    -0.95167    -1.69040
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.550     -28.073     -28.011       1.497      -0.952      -1.690
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07232      0.22550      6.51764        -0.000294      0.000057      0.000500
      0.92702     -3.87339      4.82227         0.003811      0.001017     -0.000830
      2.11645     -3.17472      4.92580         0.003854      0.000550      0.001340
      1.88307     -2.02121      4.89153         0.000856      0.000162      0.000090
     -1.23582      3.44740      8.94093         0.001429      0.000064      0.000722
      2.58278     -3.40943      5.89563         0.000412      0.000293      0.000633
     -1.13385      5.15006      4.82949        -0.000514      0.000664     -0.000042
     -4.24707     -3.35834      7.82507        -0.000364     -0.000124      0.000683
     -3.40627     -0.83819      7.89886        -0.000280     -0.000129     -0.000118
     -1.79029      0.17297      9.77845         0.000098     -0.000756      0.000092
     -1.80436      1.37957      2.45328         0.000114     -0.000195     -0.000587
     -1.79072      1.15211      7.33696        -0.000212      0.000131      0.000573
     -0.94333      1.81901      4.89413        -0.001312     -0.000595      0.000020
     -0.77598      3.50678      6.93488        -0.000316     -0.000021     -0.000528
     -0.79632     -1.31427      7.78588        -0.000338     -0.000067     -0.000521
     -0.58229     -1.03088     11.87718        -0.000482     -0.000424      0.000495
     -0.08803     -4.38585      4.68666         0.004657      0.002704     -0.002956
      0.63922     -3.50151      7.70961         0.000026      0.000033     -0.000287
      0.78214      5.61901      6.63722        -0.000648      0.000284      0.000317
      0.75700      1.12546      2.93011        -0.000299     -0.000168      0.000831
      0.85283     -1.82436      9.80922        -0.001152     -0.000297      0.000033
      0.83914      1.40186      6.87425        -0.000428      0.000001     -0.000653
      1.41606     -4.96508      9.80007        -0.000813     -0.000148     -0.000183
      1.88415     -1.21413      7.46703        -0.000280      0.000236      0.000545
      1.80964     -0.40627      4.86684         0.000943     -0.000212      0.000226
     -2.12421      1.10483     12.19057         0.000071      0.000038     -0.000127
      2.03626     -1.32972     12.14336        -0.000212     -0.000186     -0.000361
     -1.80804      5.86456      7.25500        -0.000680     -0.000386      0.000253
      3.34844      1.14947      3.33960        -0.000186     -0.000112     -0.000884
      3.64768      0.88828      6.64000        -0.000176     -0.000095      0.000602
      4.47182      3.40280      6.94078        -0.000072     -0.000214      0.000243
     -4.66813     -1.82379      8.16495        -0.000663      0.000050      0.000044
     -1.93282     -0.22836      8.19247        -0.000505     -0.000359      0.000042
     -1.91694     -0.27676     11.34596        -0.000498     -0.000381      0.000299
     -0.71866      5.03952      6.38931        -0.000941      0.000153     -0.000108
     -0.61064      1.92921      6.48506        -0.001073     -0.000113     -0.000242
     -0.57139      1.96481      3.31674        -0.000847     -0.000377      0.000414
      0.67106     -1.93143      8.20167        -0.000857     -0.000111     -0.000112
      0.70406     -1.92857     11.41250        -0.000818     -0.000400      0.000169
      0.81468     -5.01058      8.29887        -0.000457     -0.000020     -0.000704
      2.01703      0.22597      3.39326        -0.000135     -0.000280      0.000124
      4.87166      1.87572      6.46762        -0.000420     -0.000265     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90691531 eV

  ML energy  without entropy=     -320.90691531  ML energy(sigma->0) =     -320.90691531

      MLFF:  cpu time      0.0102: real time      0.0143
     LOOP+:  cpu time      0.0102: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.04978708 E(eV): -.32090692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2261  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33672   -14.09754   -14.06699     0.75200    -0.47757    -0.84897
  in kB     -28.54911   -28.07282   -28.01199     1.49748    -0.95101    -1.69059
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.549     -28.073     -28.012       1.498      -0.951      -1.691
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07230      0.22550      6.51767        -0.000292      0.000060      0.000494
      0.92754     -3.87327      4.82217         0.003764      0.001010     -0.000822
      2.11698     -3.17465      4.92598         0.003807      0.000546      0.001323
      1.88353     -2.02114      4.89159         0.000846      0.000161      0.000089
     -1.23505      3.44744      8.94131         0.001412      0.000063      0.000714
      2.58303     -3.40928      5.89597         0.000407      0.000291      0.000626
     -1.13391      5.15011      4.82948        -0.000504      0.000663     -0.000041
     -4.24709     -3.35835      7.82513        -0.000364     -0.000123      0.000678
     -3.40630     -0.83820      7.89886        -0.000276     -0.000130     -0.000123
     -1.79027      0.17290      9.77846         0.000091     -0.000752      0.000092
     -1.80435      1.37956      2.45322         0.000114     -0.000195     -0.000581
     -1.79075      1.15213      7.33702        -0.000208      0.000128      0.000569
     -0.94346      1.81897      4.89414        -0.001299     -0.000594      0.000020
     -0.77600      3.50678      6.93483        -0.000318     -0.000021     -0.000525
     -0.79635     -1.31427      7.78583        -0.000333     -0.000067     -0.000513
     -0.58234     -1.03091     11.87723        -0.000477     -0.000421      0.000488
     -0.08755     -4.38560      4.68638         0.004600      0.002681     -0.002926
      0.63922     -3.50151      7.70958         0.000030      0.000033     -0.000285
      0.78207      5.61905      6.63724        -0.000641      0.000277      0.000321
      0.75697      1.12544      2.93020        -0.000295     -0.000164      0.000821
      0.85271     -1.82439      9.80922        -0.001135     -0.000295      0.000033
      0.83909      1.40185      6.87419        -0.000422      0.000004     -0.000646
      1.41598     -4.96509      9.80005        -0.000803     -0.000147     -0.000181
      1.88412     -1.21411      7.46709        -0.000276      0.000235      0.000538
      1.80974     -0.40629      4.86686         0.000932     -0.000207      0.000223
     -2.12420      1.10484     12.19056         0.000071      0.000036     -0.000126
      2.03624     -1.32974     12.14332        -0.000210     -0.000183     -0.000355
     -1.80811      5.86452      7.25502        -0.000673     -0.000381      0.000251
      3.34842      1.14945      3.33951        -0.000184     -0.000110     -0.000876
      3.64766      0.88827      6.64006        -0.000174     -0.000093      0.000595
      4.47181      3.40278      6.94080        -0.000068     -0.000212      0.000241
     -4.66817     -1.82379      8.16495        -0.000655      0.000051      0.000043
     -1.93285     -0.22838      8.19247        -0.000499     -0.000359      0.000041
     -1.91697     -0.27678     11.34598        -0.000493     -0.000382      0.000298
     -0.71872      5.03953      6.38930        -0.000932      0.000152     -0.000105
     -0.61070      1.92920      6.48505        -0.001062     -0.000113     -0.000239
     -0.57144      1.96479      3.31676        -0.000840     -0.000376      0.000410
      0.67100     -1.93144      8.20166        -0.000843     -0.000110     -0.000111
      0.70401     -1.92859     11.41251        -0.000807     -0.000397      0.000167
      0.81465     -5.01059      8.29883        -0.000449     -0.000020     -0.000697
      2.01702      0.22595      3.39327        -0.000133     -0.000274      0.000123
      4.87163      1.87570      6.46762        -0.000413     -0.000263     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90692747 eV

  ML energy  without entropy=     -320.90692747  ML energy(sigma->0) =     -320.90692747

      MLFF:  cpu time      0.0102: real time      0.0202
     LOOP+:  cpu time      0.0102: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.05130748 E(eV): -.32090693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2262  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33633   -14.09723   -14.06754     0.75237    -0.47724    -0.84907
  in kB     -28.54834   -28.07222   -28.01309     1.49821    -0.95035    -1.69077
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.548     -28.072     -28.013       1.498      -0.950      -1.691
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07228      0.22550      6.51770        -0.000289      0.000063      0.000489
      0.92807     -3.87315      4.82206         0.003718      0.001003     -0.000815
      2.11751     -3.17459      4.92616         0.003761      0.000543      0.001306
      1.88400     -2.02106      4.89164         0.000836      0.000161      0.000088
     -1.23427      3.44747      8.94169         0.001396      0.000063      0.000707
      2.58327     -3.40914      5.89631         0.000401      0.000288      0.000619
     -1.13397      5.15016      4.82948        -0.000495      0.000662     -0.000040
     -4.24712     -3.35836      7.82519        -0.000364     -0.000123      0.000674
     -3.40634     -0.83820      7.89886        -0.000271     -0.000132     -0.000128
     -1.79024      0.17284      9.77847         0.000084     -0.000749      0.000091
     -1.80435      1.37954      2.45317         0.000113     -0.000196     -0.000575
     -1.79077      1.15214      7.33707        -0.000205      0.000124      0.000565
     -0.94358      1.81892      4.89414        -0.001285     -0.000592      0.000020
     -0.77602      3.50678      6.93479        -0.000320     -0.000022     -0.000522
     -0.79639     -1.31428      7.78578        -0.000327     -0.000068     -0.000506
     -0.58239     -1.03095     11.87728        -0.000471     -0.000418      0.000482
     -0.08707     -4.38535      4.68609         0.004544      0.002657     -0.002896
      0.63921     -3.50151      7.70955         0.000033      0.000033     -0.000282
      0.78201      5.61908      6.63726        -0.000633      0.000271      0.000324
      0.75694      1.12542      2.93028        -0.000291     -0.000160      0.000811
      0.85259     -1.82442      9.80923        -0.001119     -0.000292      0.000032
      0.83905      1.40184      6.87413        -0.000416      0.000008     -0.000638
      1.41589     -4.96510      9.80004        -0.000793     -0.000147     -0.000179
      1.88410     -1.21409      7.46714        -0.000272      0.000234      0.000531
      1.80983     -0.40632      4.86689         0.000922     -0.000202      0.000220
     -2.12420      1.10485     12.19055         0.000071      0.000034     -0.000124
      2.03622     -1.32977     12.14328        -0.000208     -0.000179     -0.000350
     -1.80818      5.86448      7.25505        -0.000666     -0.000377      0.000249
      3.34840      1.14944      3.33943        -0.000182     -0.000108     -0.000868
      3.64764      0.88825      6.64012        -0.000171     -0.000091      0.000588
      4.47179      3.40276      6.94082        -0.000064     -0.000211      0.000239
     -4.66821     -1.82379      8.16495        -0.000648      0.000051      0.000043
     -1.93288     -0.22839      8.19247        -0.000493     -0.000359      0.000039
     -1.91700     -0.27679     11.34599        -0.000489     -0.000382      0.000296
     -0.71877      5.03953      6.38929        -0.000922      0.000151     -0.000101
     -0.61076      1.92920      6.48503        -0.001051     -0.000113     -0.000237
     -0.57148      1.96478      3.31678        -0.000832     -0.000374      0.000406
      0.67095     -1.93145      8.20166        -0.000830     -0.000109     -0.000109
      0.70396     -1.92861     11.41252        -0.000795     -0.000393      0.000165
      0.81462     -5.01059      8.29879        -0.000441     -0.000020     -0.000690
      2.01701      0.22593      3.39328        -0.000130     -0.000268      0.000121
      4.87160      1.87569      6.46762        -0.000406     -0.000262     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90693949 eV

  ML energy  without entropy=     -320.90693949  ML energy(sigma->0) =     -320.90693949

      MLFF:  cpu time      0.0100: real time      0.0443
     LOOP+:  cpu time      0.0100: real time      0.0443

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.05282766 E(eV): -.32090694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2263  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33593   -14.09692   -14.06808     0.75274    -0.47692    -0.84916
  in kB     -28.54756   -28.07160   -28.01418     1.49895    -0.94970    -1.69095
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.547     -28.072     -28.014       1.499      -0.950      -1.691
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07227      0.22550      6.51773        -0.000286      0.000066      0.000484
      0.92859     -3.87303      4.82196         0.003672      0.000995     -0.000807
      2.11804     -3.17453      4.92634         0.003715      0.000540      0.001290
      1.88446     -2.02098      4.89170         0.000826      0.000160      0.000086
     -1.23350      3.44750      8.94207         0.001379      0.000062      0.000699
      2.58352     -3.40900      5.89665         0.000395      0.000286      0.000612
     -1.13403      5.15021      4.82947        -0.000485      0.000661     -0.000039
     -4.24715     -3.35837      7.82525        -0.000364     -0.000122      0.000669
     -3.40637     -0.83821      7.89886        -0.000266     -0.000134     -0.000132
     -1.79022      0.17278      9.77848         0.000078     -0.000745      0.000091
     -1.80434      1.37953      2.45311         0.000112     -0.000197     -0.000570
     -1.79080      1.15216      7.33712        -0.000201      0.000121      0.000560
     -0.94371      1.81887      4.89414        -0.001271     -0.000591      0.000021
     -0.77604      3.50678      6.93474        -0.000322     -0.000023     -0.000519
     -0.79643     -1.31428      7.78572        -0.000322     -0.000069     -0.000498
     -0.58244     -1.03099     11.87733        -0.000466     -0.000415      0.000476
     -0.08658     -4.38509      4.68580         0.004487      0.002634     -0.002866
      0.63920     -3.50150      7.70953         0.000037      0.000033     -0.000279
      0.78194      5.61912      6.63727        -0.000626      0.000265      0.000327
      0.75690      1.12540      2.93036        -0.000287     -0.000155      0.000801
      0.85246     -1.82444      9.80923        -0.001103     -0.000290      0.000032
      0.83900      1.40183      6.87406        -0.000411      0.000011     -0.000631
      1.41581     -4.96512      9.80002        -0.000782     -0.000146     -0.000178
      1.88407     -1.21408      7.46719        -0.000269      0.000233      0.000525
      1.80992     -0.40635      4.86691         0.000911     -0.000197      0.000217
     -2.12419      1.10486     12.19054         0.000071      0.000032     -0.000123
      2.03620     -1.32979     12.14325        -0.000206     -0.000176     -0.000345
     -1.80825      5.86444      7.25507        -0.000659     -0.000372      0.000247
      3.34838      1.14942      3.33934        -0.000180     -0.000105     -0.000859
      3.64762      0.88824      6.64018        -0.000169     -0.000089      0.000581
      4.47178      3.40274      6.94084        -0.000060     -0.000209      0.000236
     -4.66824     -1.82379      8.16496        -0.000641      0.000052      0.000042
     -1.93291     -0.22841      8.19247        -0.000487     -0.000359      0.000038
     -1.91702     -0.27681     11.34600        -0.000484     -0.000383      0.000295
     -0.71882      5.03954      6.38928        -0.000913      0.000151     -0.000098
     -0.61082      1.92919      6.48502        -0.001040     -0.000113     -0.000234
     -0.57153      1.96476      3.31680        -0.000824     -0.000373      0.000402
      0.67090     -1.93145      8.20165        -0.000817     -0.000108     -0.000108
      0.70391     -1.92863     11.41253        -0.000783     -0.000390      0.000163
      0.81459     -5.01059      8.29875        -0.000432     -0.000020     -0.000683
      2.01700      0.22591      3.39328        -0.000127     -0.000261      0.000120
      4.87157      1.87568      6.46762        -0.000399     -0.000260     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90695138 eV

  ML energy  without entropy=     -320.90695138  ML energy(sigma->0) =     -320.90695138

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.05434761 E(eV): -.32090695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2264  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33553   -14.09661   -14.06861     0.75310    -0.47660    -0.84924
  in kB     -28.54675   -28.07098   -28.01522     1.49968    -0.94906    -1.69111
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.546     -28.071     -28.015       1.500      -0.949      -1.691
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07225      0.22549      6.51775        -0.000283      0.000069      0.000478
      0.92911     -3.87291      4.82186         0.003626      0.000988     -0.000799
      2.11857     -3.17446      4.92652         0.003670      0.000537      0.001274
      1.88493     -2.02091      4.89175         0.000816      0.000160      0.000085
     -1.23273      3.44754      8.94245         0.001364      0.000060      0.000695
      2.58376     -3.40885      5.89699         0.000388      0.000284      0.000605
     -1.13409      5.15027      4.82946        -0.000476      0.000660     -0.000037
     -4.24718     -3.35838      7.82531        -0.000364     -0.000122      0.000664
     -3.40640     -0.83821      7.89886        -0.000262     -0.000135     -0.000137
     -1.79020      0.17271      9.77849         0.000071     -0.000741      0.000091
     -1.80433      1.37952      2.45306         0.000111     -0.000197     -0.000564
     -1.79082      1.15218      7.33717        -0.000198      0.000118      0.000556
     -0.94384      1.81883      4.89414        -0.001257     -0.000589      0.000021
     -0.77606      3.50678      6.93470        -0.000324     -0.000024     -0.000517
     -0.79647     -1.31428      7.78567        -0.000317     -0.000070     -0.000491
     -0.58249     -1.03103     11.87738        -0.000462     -0.000410      0.000466
     -0.08610     -4.38484      4.68552         0.004430      0.002610     -0.002836
      0.63920     -3.50150      7.70950         0.000040      0.000033     -0.000277
      0.78188      5.61915      6.63729        -0.000619      0.000259      0.000330
      0.75687      1.12538      2.93045        -0.000283     -0.000151      0.000791
      0.85234     -1.82447      9.80923        -0.001087     -0.000288      0.000032
      0.83896      1.40183      6.87400        -0.000406      0.000015     -0.000623
      1.41572     -4.96513      9.80000        -0.000772     -0.000145     -0.000176
      1.88404     -1.21406      7.46725        -0.000265      0.000232      0.000518
      1.81002     -0.40637      4.86693         0.000900     -0.000192      0.000215
     -2.12419      1.10486     12.19052         0.000071      0.000031     -0.000121
      2.03618     -1.32981     12.14321        -0.000204     -0.000172     -0.000340
     -1.80831      5.86440      7.25509        -0.000651     -0.000367      0.000245
      3.34836      1.14941      3.33926        -0.000177     -0.000103     -0.000851
      3.64760      0.88823      6.64024        -0.000167     -0.000087      0.000574
      4.47176      3.40272      6.94087        -0.000056     -0.000208      0.000234
     -4.66828     -1.82379      8.16496        -0.000634      0.000053      0.000041
     -1.93294     -0.22842      8.19248        -0.000481     -0.000359      0.000036
     -1.91705     -0.27682     11.34602        -0.000480     -0.000384      0.000293
     -0.71887      5.03955      6.38927        -0.000903      0.000151     -0.000095
     -0.61088      1.92918      6.48501        -0.001029     -0.000113     -0.000232
     -0.57158      1.96474      3.31682        -0.000816     -0.000371      0.000398
      0.67084     -1.93146      8.20164        -0.000803     -0.000107     -0.000106
      0.70386     -1.92866     11.41254        -0.000772     -0.000386      0.000162
      0.81456     -5.01059      8.29871        -0.000424     -0.000021     -0.000677
      2.01699      0.22589      3.39329        -0.000125     -0.000255      0.000118
      4.87155      1.87566      6.46761        -0.000392     -0.000259     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90696312 eV

  ML energy  without entropy=     -320.90696312  ML energy(sigma->0) =     -320.90696312

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.05586732 E(eV): -.32090696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2265  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33512   -14.09630   -14.06915     0.75348    -0.47627    -0.84933
  in kB     -28.54594   -28.07037   -28.01630     1.50043    -0.94840    -1.69129
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.546     -28.070     -28.016       1.501      -0.948      -1.691
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07223      0.22549      6.51778        -0.000280      0.000071      0.000473
      0.92963     -3.87279      4.82175         0.003580      0.000980     -0.000792
      2.11909     -3.17440      4.92671         0.003624      0.000534      0.001259
      1.88539     -2.02083      4.89181         0.000806      0.000159      0.000083
     -1.23196      3.44757      8.94283         0.001348      0.000060      0.000687
      2.58400     -3.40871      5.89733         0.000382      0.000281      0.000597
     -1.13414      5.15032      4.82946        -0.000466      0.000658     -0.000036
     -4.24720     -3.35840      7.82537        -0.000364     -0.000121      0.000660
     -3.40643     -0.83822      7.89886        -0.000257     -0.000137     -0.000142
     -1.79018      0.17265      9.77850         0.000064     -0.000737      0.000091
     -1.80432      1.37951      2.45300         0.000111     -0.000198     -0.000558
     -1.79085      1.15219      7.33723        -0.000194      0.000115      0.000552
     -0.94397      1.81878      4.89414        -0.001243     -0.000588      0.000021
     -0.77608      3.50678      6.93465        -0.000326     -0.000025     -0.000514
     -0.79650     -1.31429      7.78561        -0.000311     -0.000070     -0.000484
     -0.58254     -1.03107     11.87743        -0.000456     -0.000408      0.000460
     -0.08563     -4.38459      4.68523         0.004374      0.002586     -0.002806
      0.63919     -3.50150      7.70947         0.000043      0.000032     -0.000274
      0.78181      5.61919      6.63731        -0.000611      0.000253      0.000333
      0.75684      1.12536      2.93053        -0.000279     -0.000147      0.000781
      0.85222     -1.82450      9.80923        -0.001071     -0.000286      0.000032
      0.83891      1.40182      6.87393        -0.000400      0.000018     -0.000616
      1.41564     -4.96514      9.79998        -0.000762     -0.000145     -0.000175
      1.88401     -1.21404      7.46730        -0.000262      0.000231      0.000512
      1.81011     -0.40640      4.86695         0.000890     -0.000187      0.000213
     -2.12418      1.10487     12.19051         0.000071      0.000029     -0.000119
      2.03616     -1.32983     12.14317        -0.000202     -0.000169     -0.000335
     -1.80838      5.86436      7.25511        -0.000644     -0.000362      0.000243
      3.34834      1.14939      3.33917        -0.000174     -0.000100     -0.000843
      3.64758      0.88822      6.64030        -0.000165     -0.000085      0.000567
      4.47175      3.40270      6.94089        -0.000052     -0.000206      0.000232
     -4.66832     -1.82378      8.16496        -0.000626      0.000054      0.000041
     -1.93297     -0.22844      8.19248        -0.000475     -0.000359      0.000035
     -1.91708     -0.27684     11.34603        -0.000476     -0.000384      0.000292
     -0.71893      5.03956      6.38926        -0.000894      0.000150     -0.000091
     -0.61094      1.92918      6.48499        -0.001018     -0.000114     -0.000229
     -0.57162      1.96472      3.31684        -0.000808     -0.000369      0.000394
      0.67079     -1.93146      8.20164        -0.000790     -0.000105     -0.000105
      0.70381     -1.92868     11.41255        -0.000761     -0.000382      0.000160
      0.81453     -5.01059      8.29867        -0.000416     -0.000021     -0.000670
      2.01698      0.22587      3.39330        -0.000122     -0.000249      0.000115
      4.87152      1.87565      6.46761        -0.000385     -0.000257     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90697473 eV

  ML energy  without entropy=     -320.90697473  ML energy(sigma->0) =     -320.90697473

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.05738681 E(eV): -.32090697E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2266  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33471   -14.09599   -14.06969     0.75386    -0.47594    -0.84942
  in kB     -28.54512   -28.06975   -28.01738     1.50118    -0.94775    -1.69147
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.545     -28.070     -28.017       1.501      -0.948      -1.691
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07221      0.22549      6.51781        -0.000278      0.000074      0.000467
      0.93016     -3.87266      4.82165         0.003535      0.000973     -0.000784
      2.11962     -3.17433      4.92689         0.003578      0.000531      0.001245
      1.88585     -2.02075      4.89186         0.000796      0.000158      0.000082
     -1.23119      3.44760      8.94321         0.001332      0.000059      0.000679
      2.58424     -3.40856      5.89767         0.000376      0.000279      0.000589
     -1.13420      5.15037      4.82945        -0.000457      0.000657     -0.000035
     -4.24723     -3.35841      7.82543        -0.000363     -0.000120      0.000655
     -3.40646     -0.83822      7.89886        -0.000252     -0.000139     -0.000146
     -1.79016      0.17258      9.77850         0.000058     -0.000733      0.000091
     -1.80431      1.37949      2.45295         0.000110     -0.000198     -0.000552
     -1.79087      1.15221      7.33728        -0.000190      0.000112      0.000547
     -0.94409      1.81873      4.89414        -0.001229     -0.000586      0.000022
     -0.77610      3.50678      6.93461        -0.000327     -0.000025     -0.000511
     -0.79654     -1.31429      7.78556        -0.000306     -0.000071     -0.000476
     -0.58259     -1.03110     11.87749        -0.000450     -0.000405      0.000454
     -0.08515     -4.38433      4.68494         0.004317      0.002562     -0.002776
      0.63918     -3.50149      7.70945         0.000046      0.000031     -0.000271
      0.78174      5.61922      6.63733        -0.000604      0.000247      0.000336
      0.75681      1.12534      2.93061        -0.000275     -0.000144      0.000771
      0.85210     -1.82452      9.80924        -0.001055     -0.000283      0.000031
      0.83887      1.40181      6.87387        -0.000395      0.000021     -0.000608
      1.41556     -4.96516      9.79997        -0.000752     -0.000144     -0.000173
      1.88398     -1.21402      7.46736        -0.000258      0.000230      0.000505
      1.81020     -0.40643      4.86698         0.000879     -0.000182      0.000212
     -2.12418      1.10488     12.19050         0.000071      0.000027     -0.000118
      2.03614     -1.32985     12.14313        -0.000200     -0.000165     -0.000329
     -1.80845      5.86432      7.25514        -0.000638     -0.000357      0.000241
      3.34832      1.14938      3.33908        -0.000171     -0.000097     -0.000835
      3.64756      0.88821      6.64036        -0.000162     -0.000083      0.000560
      4.47173      3.40268      6.94091        -0.000048     -0.000204      0.000229
     -4.66836     -1.82378      8.16496        -0.000619      0.000054      0.000040
     -1.93299     -0.22845      8.19248        -0.000470     -0.000359      0.000034
     -1.91710     -0.27686     11.34605        -0.000472     -0.000384      0.000290
     -0.71898      5.03957      6.38926        -0.000884      0.000150     -0.000088
     -0.61100      1.92917      6.48498        -0.001008     -0.000114     -0.000227
     -0.57167      1.96471      3.31686        -0.000800     -0.000368      0.000390
      0.67074     -1.93147      8.20163        -0.000777     -0.000104     -0.000103
      0.70376     -1.92870     11.41256        -0.000749     -0.000379      0.000159
      0.81450     -5.01059      8.29863        -0.000409     -0.000021     -0.000663
      2.01697      0.22585      3.39331        -0.000120     -0.000243      0.000112
      4.87149      1.87564      6.46761        -0.000378     -0.000256     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90698619 eV

  ML energy  without entropy=     -320.90698619  ML energy(sigma->0) =     -320.90698619

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.05890606 E(eV): -.32090699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2267  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33430   -14.09568   -14.07023     0.75424    -0.47561    -0.84951
  in kB     -28.54429   -28.06913   -28.01846     1.50193    -0.94710    -1.69164
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.544     -28.069     -28.018       1.502      -0.947      -1.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07220      0.22549      6.51784        -0.000275      0.000077      0.000462
      0.93068     -3.87254      4.82155         0.003489      0.000965     -0.000777
      2.12015     -3.17426      4.92707         0.003532      0.000528      0.001229
      1.88632     -2.02067      4.89191         0.000786      0.000157      0.000080
     -1.23042      3.44763      8.94359         0.001315      0.000059      0.000670
      2.58449     -3.40842      5.89801         0.000370      0.000276      0.000582
     -1.13426      5.15042      4.82945        -0.000448      0.000656     -0.000034
     -4.24726     -3.35842      7.82550        -0.000363     -0.000120      0.000651
     -3.40649     -0.83823      7.89886        -0.000248     -0.000140     -0.000151
     -1.79014      0.17251      9.77851         0.000051     -0.000729      0.000090
     -1.80430      1.37948      2.45289         0.000109     -0.000199     -0.000546
     -1.79090      1.15223      7.33733        -0.000187      0.000110      0.000542
     -0.94422      1.81868      4.89414        -0.001216     -0.000584      0.000022
     -0.77612      3.50677      6.93456        -0.000329     -0.000026     -0.000508
     -0.79658     -1.31429      7.78550        -0.000301     -0.000072     -0.000469
     -0.58264     -1.03114     11.87754        -0.000444     -0.000402      0.000447
     -0.08467     -4.38408      4.68466         0.004261      0.002538     -0.002745
      0.63918     -3.50149      7.70942         0.000049      0.000031     -0.000269
      0.78168      5.61926      6.63735        -0.000597      0.000241      0.000339
      0.75677      1.12531      2.93070        -0.000270     -0.000140      0.000761
      0.85198     -1.82455      9.80924        -0.001039     -0.000281      0.000031
      0.83882      1.40180      6.87380        -0.000389      0.000024     -0.000601
      1.41547     -4.96517      9.79995        -0.000742     -0.000143     -0.000171
      1.88395     -1.21400      7.46741        -0.000255      0.000229      0.000499
      1.81029     -0.40645      4.86700         0.000868     -0.000178      0.000210
     -2.12417      1.10489     12.19049         0.000071      0.000026     -0.000116
      2.03612     -1.32987     12.14309        -0.000198     -0.000162     -0.000324
     -1.80852      5.86428      7.25516        -0.000631     -0.000352      0.000240
      3.34829      1.14936      3.33900        -0.000168     -0.000094     -0.000826
      3.64755      0.88820      6.64042        -0.000160     -0.000081      0.000553
      4.47172      3.40266      6.94093        -0.000044     -0.000202      0.000227
     -4.66839     -1.82378      8.16496        -0.000612      0.000055      0.000040
     -1.93302     -0.22847      8.19249        -0.000464     -0.000359      0.000032
     -1.91713     -0.27687     11.34606        -0.000468     -0.000385      0.000289
     -0.71903      5.03957      6.38925        -0.000875      0.000149     -0.000085
     -0.61106      1.92917      6.48497        -0.000997     -0.000114     -0.000224
     -0.57171      1.96469      3.31689        -0.000792     -0.000366      0.000386
      0.67068     -1.93148      8.20162        -0.000763     -0.000102     -0.000101
      0.70371     -1.92872     11.41257        -0.000738     -0.000375      0.000157
      0.81447     -5.01059      8.29860        -0.000401     -0.000022     -0.000656
      2.01696      0.22583      3.39331        -0.000118     -0.000237      0.000110
      4.87147      1.87562      6.46761        -0.000372     -0.000254     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90699752 eV

  ML energy  without entropy=     -320.90699752  ML energy(sigma->0) =     -320.90699752

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.06042509 E(eV): -.32090700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2268  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33379   -14.09537   -14.07076     0.75460    -0.47530    -0.84956
  in kB     -28.54329   -28.06850   -28.01950     1.50266    -0.94647    -1.69175
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.543     -28.068     -28.019       1.503      -0.946      -1.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07218      0.22549      6.51787        -0.000272      0.000079      0.000456
      0.93120     -3.87242      4.82144         0.003444      0.000958     -0.000769
      2.12067     -3.17420      4.92725         0.003486      0.000525      0.001214
      1.88678     -2.02060      4.89197         0.000776      0.000155      0.000078
     -1.22965      3.44767      8.94397         0.001299      0.000058      0.000662
      2.58473     -3.40827      5.89835         0.000365      0.000274      0.000575
     -1.13432      5.15048      4.82944        -0.000438      0.000654     -0.000033
     -4.24729     -3.35843      7.82556        -0.000363     -0.000119      0.000646
     -3.40652     -0.83824      7.89886        -0.000243     -0.000142     -0.000155
     -1.79012      0.17245      9.77852         0.000045     -0.000725      0.000090
     -1.80429      1.37947      2.45283         0.000109     -0.000200     -0.000540
     -1.79092      1.15224      7.33739        -0.000183      0.000107      0.000537
     -0.94435      1.81863      4.89415        -0.001220     -0.000579      0.000014
     -0.77614      3.50677      6.93451        -0.000330     -0.000026     -0.000505
     -0.79661     -1.31430      7.78545        -0.000296     -0.000073     -0.000462
     -0.58269     -1.03118     11.87759        -0.000438     -0.000400      0.000441
     -0.08419     -4.38382      4.68437         0.004206      0.002515     -0.002715
      0.63917     -3.50149      7.70939         0.000052      0.000030     -0.000266
      0.78161      5.61929      6.63737        -0.000589      0.000235      0.000342
      0.75674      1.12529      2.93078        -0.000266     -0.000137      0.000751
      0.85186     -1.82458      9.80924        -0.001023     -0.000278      0.000031
      0.83878      1.40180      6.87374        -0.000384      0.000027     -0.000593
      1.41539     -4.96518      9.79993        -0.000732     -0.000142     -0.000170
      1.88392     -1.21398      7.46746        -0.000251      0.000228      0.000492
      1.81039     -0.40648      4.86702         0.000857     -0.000173      0.000208
     -2.12417      1.10489     12.19047         0.000071      0.000024     -0.000115
      2.03610     -1.32989     12.14306        -0.000197     -0.000158     -0.000319
     -1.80858      5.86424      7.25518        -0.000624     -0.000347      0.000238
      3.34827      1.14935      3.33891        -0.000165     -0.000092     -0.000818
      3.64753      0.88819      6.64048        -0.000140     -0.000083      0.000553
      4.47170      3.40264      6.94096        -0.000041     -0.000200      0.000225
     -4.66843     -1.82378      8.16497        -0.000604      0.000055      0.000039
     -1.93305     -0.22848      8.19249        -0.000458     -0.000359      0.000031
     -1.91716     -0.27689     11.34608        -0.000464     -0.000384      0.000287
     -0.71908      5.03958      6.38924        -0.000865      0.000148     -0.000081
     -0.61112      1.92916      6.48495        -0.000987     -0.000114     -0.000221
     -0.57176      1.96467      3.31691        -0.000784     -0.000364      0.000382
      0.67063     -1.93148      8.20162        -0.000750     -0.000100     -0.000099
      0.70367     -1.92874     11.41258        -0.000727     -0.000371      0.000155
      0.81444     -5.01059      8.29856        -0.000393     -0.000022     -0.000649
      2.01695      0.22581      3.39332        -0.000116     -0.000231      0.000107
      4.87144      1.87561      6.46761        -0.000365     -0.000253     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90700872 eV

  ML energy  without entropy=     -320.90700872  ML energy(sigma->0) =     -320.90700872

      MLFF:  cpu time      0.0116: real time      0.0125
     LOOP+:  cpu time      0.0116: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.06194388 E(eV): -.32090701E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2269  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33336   -14.09505   -14.07129     0.75498    -0.47497    -0.84965
  in kB     -28.54244   -28.06788   -28.02057     1.50342    -0.94582    -1.69193
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.542     -28.068     -28.020       1.504      -0.946      -1.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07216      0.22549      6.51790        -0.000268      0.000082      0.000451
      0.93172     -3.87229      4.82134         0.003398      0.000950     -0.000762
      2.12120     -3.17413      4.92743         0.003439      0.000522      0.001197
      1.88724     -2.02052      4.89202         0.000767      0.000154      0.000077
     -1.22887      3.44770      8.94435         0.001282      0.000058      0.000655
      2.58497     -3.40812      5.89869         0.000359      0.000272      0.000569
     -1.13437      5.15053      4.82944        -0.000429      0.000652     -0.000033
     -4.24732     -3.35844      7.82562        -0.000363     -0.000118      0.000641
     -3.40656     -0.83825      7.89886        -0.000238     -0.000143     -0.000160
     -1.79010      0.17238      9.77853         0.000039     -0.000721      0.000089
     -1.80429      1.37945      2.45278         0.000108     -0.000200     -0.000534
     -1.79095      1.15226      7.33744        -0.000179      0.000105      0.000532
     -0.94448      1.81858      4.89415        -0.001205     -0.000577      0.000015
     -0.77616      3.50677      6.93447        -0.000332     -0.000026     -0.000502
     -0.79665     -1.31430      7.78540        -0.000291     -0.000073     -0.000454
     -0.58274     -1.03122     11.87764        -0.000431     -0.000397      0.000435
     -0.08371     -4.38357      4.68408         0.004151      0.002491     -0.002684
      0.63917     -3.50148      7.70936         0.000055      0.000030     -0.000264
      0.78155      5.61933      6.63739        -0.000582      0.000229      0.000345
      0.75671      1.12527      2.93086        -0.000261     -0.000133      0.000741
      0.85174     -1.82460      9.80925        -0.001007     -0.000276      0.000031
      0.83873      1.40179      6.87368        -0.000378      0.000030     -0.000586
      1.41531     -4.96520      9.79991        -0.000722     -0.000142     -0.000168
      1.88389     -1.21396      7.46752        -0.000248      0.000227      0.000485
      1.81048     -0.40650      4.86704         0.000846     -0.000168      0.000206
     -2.12416      1.10490     12.19046         0.000071      0.000022     -0.000114
      2.03608     -1.32991     12.14302        -0.000195     -0.000155     -0.000314
     -1.80865      5.86420      7.25520        -0.000617     -0.000342      0.000236
      3.34825      1.14933      3.33883        -0.000162     -0.000089     -0.000810
      3.64751      0.88818      6.64054        -0.000141     -0.000083      0.000547
      4.47169      3.40262      6.94098        -0.000037     -0.000198      0.000222
     -4.66847     -1.82378      8.16497        -0.000597      0.000056      0.000038
     -1.93308     -0.22850      8.19249        -0.000453     -0.000358      0.000030
     -1.91718     -0.27690     11.34609        -0.000461     -0.000384      0.000286
     -0.71914      5.03959      6.38923        -0.000855      0.000147     -0.000078
     -0.61118      1.92916      6.48494        -0.000977     -0.000114     -0.000219
     -0.57181      1.96465      3.31693        -0.000776     -0.000363      0.000378
      0.67058     -1.93149      8.20161        -0.000737     -0.000099     -0.000097
      0.70362     -1.92876     11.41259        -0.000716     -0.000368      0.000153
      0.81441     -5.01059      8.29852        -0.000386     -0.000023     -0.000643
      2.01694      0.22579      3.39333        -0.000114     -0.000225      0.000104
      4.87141      1.87560      6.46761        -0.000358     -0.000251     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90701977 eV

  ML energy  without entropy=     -320.90701977  ML energy(sigma->0) =     -320.90701977

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.06346245 E(eV): -.32090702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2270  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33293   -14.09474   -14.07183     0.75537    -0.47465    -0.84973
  in kB     -28.54157   -28.06726   -28.02163     1.50419    -0.94518    -1.69210
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.541     -28.067     -28.022       1.504      -0.945      -1.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07214      0.22549      6.51793        -0.000263      0.000085      0.000445
      0.93224     -3.87217      4.82123         0.003353      0.000942     -0.000754
      2.12173     -3.17407      4.92761         0.003393      0.000519      0.001181
      1.88770     -2.02044      4.89208         0.000757      0.000152      0.000075
     -1.22810      3.44773      8.94473         0.001265      0.000058      0.000647
      2.58521     -3.40798      5.89903         0.000354      0.000269      0.000562
     -1.13443      5.15058      4.82943        -0.000420      0.000650     -0.000032
     -4.24735     -3.35845      7.82568        -0.000363     -0.000117      0.000636
     -3.40659     -0.83825      7.89886        -0.000234     -0.000144     -0.000164
     -1.79009      0.17232      9.77854         0.000032     -0.000717      0.000088
     -1.80428      1.37944      2.45272         0.000108     -0.000201     -0.000528
     -1.79097      1.15227      7.33749        -0.000175      0.000102      0.000527
     -0.94461      1.81853      4.89415        -0.001191     -0.000575      0.000017
     -0.77618      3.50677      6.93442        -0.000333     -0.000026     -0.000498
     -0.79669     -1.31430      7.78534        -0.000286     -0.000074     -0.000447
     -0.58278     -1.03126     11.87769        -0.000425     -0.000394      0.000429
     -0.08323     -4.38331      4.68379         0.004096      0.002467     -0.002654
      0.63916     -3.50148      7.70934         0.000058      0.000029     -0.000261
      0.78148      5.61936      6.63741        -0.000575      0.000223      0.000348
      0.75668      1.12525      2.93095        -0.000257     -0.000130      0.000731
      0.85162     -1.82463      9.80925        -0.000992     -0.000273      0.000031
      0.83869      1.40178      6.87361        -0.000373      0.000033     -0.000578
      1.41522     -4.96521      9.79990        -0.000712     -0.000141     -0.000166
      1.88386     -1.21394      7.46757        -0.000244      0.000226      0.000479
      1.81057     -0.40653      4.86706         0.000835     -0.000163      0.000204
     -2.12416      1.10491     12.19045         0.000071      0.000020     -0.000112
      2.03605     -1.32994     12.14298        -0.000193     -0.000152     -0.000308
     -1.80872      5.86416      7.25523        -0.000611     -0.000337      0.000235
      3.34823      1.14932      3.33874        -0.000159     -0.000086     -0.000801
      3.64749      0.88817      6.64060        -0.000142     -0.000083      0.000540
      4.47168      3.40260      6.94100        -0.000034     -0.000196      0.000220
     -4.66851     -1.82378      8.16497        -0.000590      0.000056      0.000038
     -1.93311     -0.22852      8.19249        -0.000448     -0.000358      0.000029
     -1.91721     -0.27692     11.34611        -0.000458     -0.000384      0.000285
     -0.71919      5.03960      6.38922        -0.000845      0.000146     -0.000075
     -0.61124      1.92915      6.48493        -0.000967     -0.000114     -0.000217
     -0.57185      1.96463      3.31695        -0.000769     -0.000361      0.000374
      0.67052     -1.93149      8.20160        -0.000724     -0.000098     -0.000095
      0.70357     -1.92878     11.41260        -0.000705     -0.000364      0.000152
      0.81438     -5.01059      8.29848        -0.000378     -0.000023     -0.000636
      2.01693      0.22577      3.39333        -0.000112     -0.000219      0.000102
      4.87138      1.87558      6.46760        -0.000349     -0.000248     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90703069 eV

  ML energy  without entropy=     -320.90703069  ML energy(sigma->0) =     -320.90703069

      MLFF:  cpu time      0.0105: real time      0.0144
     LOOP+:  cpu time      0.0105: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.06498078 E(eV): -.32090703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2271  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33249   -14.09442   -14.07236     0.75576    -0.47433    -0.84982
  in kB     -28.54070   -28.06663   -28.02269     1.50496    -0.94454    -1.69227
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.540     -28.067     -28.023       1.505      -0.945      -1.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07213      0.22549      6.51796        -0.000259      0.000088      0.000440
      0.93276     -3.87204      4.82113         0.003309      0.000935     -0.000746
      2.12225     -3.17400      4.92779         0.003348      0.000515      0.001165
      1.88817     -2.02036      4.89213         0.000747      0.000151      0.000073
     -1.22733      3.44777      8.94511         0.001248      0.000058      0.000640
      2.58544     -3.40783      5.89936         0.000348      0.000267      0.000555
     -1.13449      5.15064      4.82943        -0.000411      0.000649     -0.000031
     -4.24738     -3.35846      7.82574        -0.000362     -0.000116      0.000631
     -3.40662     -0.83826      7.89886        -0.000229     -0.000146     -0.000168
     -1.79007      0.17225      9.77854         0.000026     -0.000712      0.000087
     -1.80427      1.37942      2.45266         0.000108     -0.000201     -0.000522
     -1.79100      1.15229      7.33755        -0.000171      0.000100      0.000522
     -0.94474      1.81848      4.89415        -0.001176     -0.000573      0.000018
     -0.77620      3.50677      6.93437        -0.000334     -0.000026     -0.000495
     -0.79672     -1.31431      7.78529        -0.000281     -0.000074     -0.000440
     -0.58283     -1.03130     11.87774        -0.000419     -0.000391      0.000422
     -0.08276     -4.38305      4.68350         0.004042      0.002443     -0.002623
      0.63916     -3.50148      7.70931         0.000061      0.000029     -0.000258
      0.78142      5.61940      6.63743        -0.000568      0.000217      0.000350
      0.75665      1.12523      2.93103        -0.000252     -0.000126      0.000722
      0.85150     -1.82466      9.80925        -0.000976     -0.000271      0.000031
      0.83864      1.40178      6.87355        -0.000367      0.000035     -0.000571
      1.41514     -4.96523      9.79988        -0.000702     -0.000140     -0.000165
      1.88383     -1.21392      7.46763        -0.000240      0.000225      0.000472
      1.81067     -0.40656      4.86709         0.000824     -0.000158      0.000201
     -2.12415      1.10492     12.19044         0.000071      0.000018     -0.000111
      2.03603     -1.32996     12.14294        -0.000191     -0.000148     -0.000303
     -1.80879      5.86412      7.25525        -0.000604     -0.000333      0.000233
      3.34821      1.14930      3.33865        -0.000157     -0.000084     -0.000793
      3.64747      0.88815      6.64066        -0.000144     -0.000083      0.000533
      4.47166      3.40258      6.94102        -0.000031     -0.000194      0.000217
     -4.66854     -1.82378      8.16497        -0.000582      0.000057      0.000037
     -1.93314     -0.22853      8.19250        -0.000442     -0.000358      0.000029
     -1.91724     -0.27694     11.34612        -0.000454     -0.000383      0.000284
     -0.71924      5.03961      6.38921        -0.000835      0.000144     -0.000072
     -0.61130      1.92915      6.48491        -0.000957     -0.000114     -0.000216
     -0.57190      1.96462      3.31697        -0.000761     -0.000359      0.000370
      0.67047     -1.93150      8.20160        -0.000710     -0.000097     -0.000093
      0.70352     -1.92880     11.41261        -0.000694     -0.000361      0.000149
      0.81435     -5.01059      8.29844        -0.000371     -0.000024     -0.000629
      2.01692      0.22575      3.39334        -0.000110     -0.000213      0.000100
      4.87136      1.87557      6.46760        -0.000341     -0.000245     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90704147 eV

  ML energy  without entropy=     -320.90704147  ML energy(sigma->0) =     -320.90704147

      MLFF:  cpu time      0.0115: real time      0.0123
     LOOP+:  cpu time      0.0115: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.06649888 E(eV): -.32090704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2272  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33205   -14.09411   -14.07289     0.75615    -0.47400    -0.84990
  in kB     -28.53982   -28.06600   -28.02375     1.50574    -0.94390    -1.69244
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.539     -28.066     -28.024       1.506      -0.944      -1.692
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07211      0.22548      6.51799        -0.000254      0.000091      0.000435
      0.93328     -3.87192      4.82102         0.003264      0.000927     -0.000739
      2.12278     -3.17393      4.92798         0.003302      0.000510      0.001149
      1.88863     -2.02028      4.89218         0.000737      0.000150      0.000072
     -1.22656      3.44780      8.94549         0.001231      0.000058      0.000633
      2.58568     -3.40768      5.89970         0.000342      0.000265      0.000547
     -1.13455      5.15069      4.82942        -0.000401      0.000647     -0.000030
     -4.24741     -3.35847      7.82581        -0.000362     -0.000115      0.000626
     -3.40665     -0.83827      7.89885        -0.000224     -0.000147     -0.000173
     -1.79005      0.17218      9.77855         0.000020     -0.000708      0.000086
     -1.80426      1.37941      2.45261         0.000108     -0.000202     -0.000516
     -1.79102      1.15230      7.33760        -0.000167      0.000098      0.000517
     -0.94487      1.81843      4.89415        -0.001161     -0.000572      0.000020
     -0.77622      3.50677      6.93433        -0.000335     -0.000025     -0.000492
     -0.79676     -1.31431      7.78523        -0.000276     -0.000075     -0.000433
     -0.58288     -1.03133     11.87779        -0.000414     -0.000388      0.000416
     -0.08228     -4.38280      4.68321         0.003987      0.002419     -0.002592
      0.63915     -3.50148      7.70928         0.000064      0.000029     -0.000255
      0.78135      5.61943      6.63745        -0.000560      0.000211      0.000353
      0.75661      1.12521      2.93111        -0.000248     -0.000123      0.000712
      0.85138     -1.82468      9.80925        -0.000960     -0.000268      0.000030
      0.83860      1.40177      6.87348        -0.000362      0.000038     -0.000564
      1.41505     -4.96524      9.79986        -0.000693     -0.000139     -0.000163
      1.88380     -1.21390      7.46768        -0.000237      0.000223      0.000465
      1.81076     -0.40658      4.86711         0.000814     -0.000152      0.000198
     -2.12415      1.10492     12.19042         0.000072      0.000016     -0.000110
      2.03601     -1.32998     12.14291        -0.000189     -0.000145     -0.000298
     -1.80885      5.86408      7.25527        -0.000597     -0.000328      0.000231
      3.34819      1.14929      3.33857        -0.000154     -0.000081     -0.000784
      3.64745      0.88814      6.64073        -0.000147     -0.000083      0.000526
      4.47165      3.40256      6.94105        -0.000027     -0.000192      0.000215
     -4.66858     -1.82377      8.16498        -0.000575      0.000058      0.000037
     -1.93317     -0.22855      8.19250        -0.000437     -0.000358      0.000028
     -1.91726     -0.27696     11.34614        -0.000450     -0.000383      0.000283
     -0.71929      5.03961      6.38921        -0.000825      0.000143     -0.000069
     -0.61136      1.92914      6.48490        -0.000947     -0.000114     -0.000214
     -0.57195      1.96460      3.31700        -0.000754     -0.000357      0.000366
      0.67042     -1.93150      8.20159        -0.000697     -0.000096     -0.000091
      0.70347     -1.92883     11.41262        -0.000683     -0.000357      0.000147
      0.81432     -5.01059      8.29840        -0.000364     -0.000024     -0.000622
      2.01691      0.22573      3.39335        -0.000108     -0.000208      0.000098
      4.87133      1.87556      6.46760        -0.000333     -0.000243     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90705212 eV

  ML energy  without entropy=     -320.90705212  ML energy(sigma->0) =     -320.90705212

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.06801676 E(eV): -.32090705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2273  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33160   -14.09379   -14.07342     0.75654    -0.47368    -0.84999
  in kB     -28.53892   -28.06537   -28.02481     1.50653    -0.94326    -1.69260
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.539     -28.065     -28.025       1.507      -0.943      -1.693
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07209      0.22548      6.51802        -0.000250      0.000094      0.000430
      0.93379     -3.87179      4.82092         0.003220      0.000920     -0.000731
      2.12330     -3.17387      4.92816         0.003257      0.000506      0.001135
      1.88909     -2.02020      4.89224         0.000728      0.000149      0.000070
     -1.22579      3.44783      8.94587         0.001215      0.000057      0.000625
      2.58592     -3.40753      5.90004         0.000336      0.000262      0.000539
     -1.13460      5.15075      4.82942        -0.000392      0.000645     -0.000029
     -4.24744     -3.35848      7.82587        -0.000361     -0.000114      0.000621
     -3.40668     -0.83828      7.89885        -0.000220     -0.000149     -0.000177
     -1.79003      0.17211      9.77856         0.000014     -0.000704      0.000085
     -1.80425      1.37940      2.45255         0.000107     -0.000202     -0.000510
     -1.79104      1.15232      7.33765        -0.000163      0.000095      0.000512
     -0.94500      1.81838      4.89415        -0.001145     -0.000570      0.000022
     -0.77625      3.50677      6.93428        -0.000336     -0.000025     -0.000489
     -0.79679     -1.31432      7.78518        -0.000271     -0.000075     -0.000426
     -0.58293     -1.03137     11.87784        -0.000408     -0.000385      0.000409
     -0.08180     -4.38254      4.68292         0.003933      0.002395     -0.002562
      0.63915     -3.50147      7.70925         0.000066      0.000029     -0.000252
      0.78129      5.61947      6.63747        -0.000553      0.000205      0.000355
      0.75658      1.12519      2.93119        -0.000244     -0.000119      0.000702
      0.85126     -1.82471      9.80926        -0.000945     -0.000265      0.000030
      0.83855      1.40177      6.87342        -0.000357      0.000041     -0.000557
      1.41497     -4.96525      9.79985        -0.000683     -0.000138     -0.000161
      1.88377     -1.21388      7.46773        -0.000233      0.000222      0.000458
      1.81085     -0.40661      4.86713         0.000803     -0.000147      0.000195
     -2.12414      1.10493     12.19041         0.000072      0.000013     -0.000109
      2.03599     -1.33000     12.14287        -0.000187     -0.000142     -0.000293
     -1.80892      5.86404      7.25530        -0.000590     -0.000323      0.000229
      3.34817      1.14928      3.33848        -0.000152     -0.000079     -0.000776
      3.64743      0.88813      6.64079        -0.000148     -0.000083      0.000519
      4.47164      3.40254      6.94107        -0.000024     -0.000190      0.000212
     -4.66862     -1.82377      8.16498        -0.000568      0.000058      0.000037
     -1.93320     -0.22856      8.19250        -0.000432     -0.000357      0.000027
     -1.91729     -0.27697     11.34615        -0.000447     -0.000382      0.000282
     -0.71935      5.03962      6.38920        -0.000815      0.000142     -0.000066
     -0.61142      1.92914      6.48489        -0.000937     -0.000113     -0.000213
     -0.57199      1.96458      3.31702        -0.000746     -0.000356      0.000363
      0.67037     -1.93151      8.20158        -0.000684     -0.000095     -0.000089
      0.70342     -1.92885     11.41263        -0.000671     -0.000353      0.000145
      0.81429     -5.01060      8.29836        -0.000356     -0.000024     -0.000615
      2.01690      0.22571      3.39335        -0.000106     -0.000202      0.000097
      4.87130      1.87554      6.46760        -0.000326     -0.000241     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90706262 eV

  ML energy  without entropy=     -320.90706262  ML energy(sigma->0) =     -320.90706262

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.06953440 E(eV): -.32090706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2274  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33114   -14.09347   -14.07395     0.75694    -0.47336    -0.85007
  in kB     -28.53801   -28.06474   -28.02586     1.50732    -0.94262    -1.69277
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.538     -28.065     -28.026       1.507      -0.943      -1.693
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07207      0.22548      6.51804        -0.000246      0.000097      0.000425
      0.93431     -3.87167      4.82081         0.003175      0.000912     -0.000723
      2.12383     -3.17380      4.92834         0.003212      0.000502      0.001120
      1.88955     -2.02012      4.89229         0.000718      0.000148      0.000069
     -1.22502      3.44787      8.94625         0.001199      0.000057      0.000617
      2.58616     -3.40739      5.90038         0.000330      0.000260      0.000531
     -1.13466      5.15080      4.82941        -0.000383      0.000643     -0.000028
     -4.24747     -3.35849      7.82593        -0.000361     -0.000114      0.000616
     -3.40671     -0.83828      7.89885        -0.000216     -0.000150     -0.000181
     -1.79002      0.17205      9.77857         0.000008     -0.000699      0.000084
     -1.80424      1.37938      2.45249         0.000107     -0.000203     -0.000505
     -1.79107      1.15233      7.33771        -0.000160      0.000092      0.000507
     -0.94512      1.81833      4.89416        -0.001130     -0.000567      0.000023
     -0.77627      3.50677      6.93423        -0.000337     -0.000025     -0.000486
     -0.79683     -1.31432      7.78513        -0.000266     -0.000075     -0.000419
     -0.58298     -1.03141     11.87789        -0.000403     -0.000381      0.000403
     -0.08133     -4.38228      4.68263         0.003879      0.002370     -0.002531
      0.63914     -3.50147      7.70923         0.000069      0.000029     -0.000250
      0.78122      5.61950      6.63749        -0.000546      0.000199      0.000358
      0.75655      1.12517      2.93128        -0.000241     -0.000115      0.000692
      0.85114     -1.82474      9.80926        -0.000929     -0.000263      0.000030
      0.83851      1.40176      6.87335        -0.000352      0.000043     -0.000550
      1.41489     -4.96527      9.79983        -0.000673     -0.000138     -0.000159
      1.88375     -1.21386      7.46779        -0.000230      0.000221      0.000452
      1.81095     -0.40663      4.86715         0.000792     -0.000141      0.000191
     -2.12414      1.10494     12.19040         0.000072      0.000011     -0.000108
      2.03597     -1.33002     12.14283        -0.000185     -0.000138     -0.000287
     -1.80899      5.86400      7.25532        -0.000583     -0.000319      0.000227
      3.34815      1.14926      3.33840        -0.000149     -0.000077     -0.000767
      3.64742      0.88812      6.64085        -0.000148     -0.000081      0.000512
      4.47162      3.40252      6.94109        -0.000021     -0.000188      0.000210
     -4.66866     -1.82377      8.16498        -0.000560      0.000059      0.000036
     -1.93323     -0.22858      8.19250        -0.000426     -0.000357      0.000026
     -1.91732     -0.27699     11.34617        -0.000443     -0.000382      0.000282
     -0.71940      5.03963      6.38919        -0.000805      0.000140     -0.000063
     -0.61148      1.92913      6.48487        -0.000927     -0.000113     -0.000211
     -0.57204      1.96456      3.31704        -0.000738     -0.000354      0.000360
      0.67031     -1.93152      8.20158        -0.000671     -0.000094     -0.000087
      0.70337     -1.92887     11.41264        -0.000660     -0.000349      0.000143
      0.81427     -5.01060      8.29832        -0.000349     -0.000024     -0.000608
      2.01690      0.22570      3.39336        -0.000104     -0.000196      0.000096
      4.87128      1.87553      6.46760        -0.000319     -0.000240     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90707299 eV

  ML energy  without entropy=     -320.90707299  ML energy(sigma->0) =     -320.90707299

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.07105181 E(eV): -.32090707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2275  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33068   -14.09315   -14.07447     0.75734    -0.47304    -0.85015
  in kB     -28.53709   -28.06410   -28.02690     1.50811    -0.94198    -1.69293
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.537     -28.064     -28.027       1.508      -0.942      -1.693
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07206      0.22548      6.51807        -0.000243      0.000100      0.000419
      0.93483     -3.87154      4.82070         0.003131      0.000904     -0.000716
      2.12435     -3.17373      4.92852         0.003166      0.000498      0.001105
      1.89002     -2.02004      4.89234         0.000708      0.000147      0.000068
     -1.22425      3.44790      8.94663         0.001183      0.000056      0.000609
      2.58639     -3.40724      5.90072         0.000325      0.000258      0.000524
     -1.13471      5.15086      4.82941        -0.000374      0.000641     -0.000027
     -4.24750     -3.35850      7.82600        -0.000360     -0.000113      0.000610
     -3.40674     -0.83829      7.89884        -0.000211     -0.000152     -0.000185
     -1.79000      0.17198      9.77858         0.000003     -0.000695      0.000084
     -1.80423      1.37937      2.45244         0.000106     -0.000203     -0.000499
     -1.79109      1.15235      7.33776        -0.000156      0.000089      0.000502
     -0.94525      1.81828      4.89416        -0.001114     -0.000565      0.000023
     -0.77629      3.50676      6.93418        -0.000338     -0.000025     -0.000483
     -0.79687     -1.31433      7.78507        -0.000261     -0.000076     -0.000411
     -0.58303     -1.03145     11.87794        -0.000398     -0.000377      0.000396
     -0.08085     -4.38202      4.68234         0.003824      0.002346     -0.002500
      0.63914     -3.50147      7.70920         0.000072      0.000028     -0.000247
      0.78116      5.61953      6.63751        -0.000539      0.000194      0.000360
      0.75652      1.12515      2.93136        -0.000237     -0.000111      0.000683
      0.85103     -1.82477      9.80926        -0.000914     -0.000260      0.000030
      0.83847      1.40176      6.87329        -0.000347      0.000046     -0.000544
      1.41481     -4.96528      9.79981        -0.000664     -0.000137     -0.000157
      1.88372     -1.21384      7.46784        -0.000226      0.000220      0.000445
      1.81104     -0.40666      4.86718         0.000781     -0.000136      0.000188
     -2.12413      1.10494     12.19039         0.000072      0.000009     -0.000107
      2.03595     -1.33004     12.14280        -0.000183     -0.000135     -0.000282
     -1.80906      5.86396      7.25534        -0.000576     -0.000315      0.000225
      3.34813      1.14925      3.33831        -0.000147     -0.000075     -0.000759
      3.64740      0.88811      6.64091        -0.000146     -0.000079      0.000504
      4.47161      3.40250      6.94112        -0.000018     -0.000187      0.000207
     -4.66870     -1.82377      8.16498        -0.000553      0.000060      0.000036
     -1.93326     -0.22860      8.19251        -0.000421     -0.000356      0.000025
     -1.91735     -0.27701     11.34618        -0.000439     -0.000382      0.000280
     -0.71945      5.03964      6.38918        -0.000795      0.000139     -0.000060
     -0.61154      1.92913      6.48486        -0.000916     -0.000112     -0.000209
     -0.57209      1.96454      3.31706        -0.000730     -0.000352      0.000358
      0.67026     -1.93152      8.20157        -0.000658     -0.000094     -0.000086
      0.70332     -1.92889     11.41265        -0.000649     -0.000345      0.000140
      0.81424     -5.01060      8.29829        -0.000342     -0.000024     -0.000602
      2.01689      0.22568      3.39337        -0.000101     -0.000190      0.000095
      4.87125      1.87551      6.46760        -0.000314     -0.000239     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90708323 eV

  ML energy  without entropy=     -320.90708323  ML energy(sigma->0) =     -320.90708323

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.07256899 E(eV): -.32090708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2276  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33021   -14.09284   -14.07499     0.75774    -0.47272    -0.85023
  in kB     -28.53615   -28.06347   -28.02794     1.50891    -0.94134    -1.69308
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.536     -28.063     -28.028       1.509      -0.941      -1.693
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07204      0.22548      6.51810        -0.000240      0.000102      0.000414
      0.93535     -3.87141      4.82060         0.003086      0.000896     -0.000708
      2.12487     -3.17366      4.92870         0.003121      0.000494      0.001089
      1.89048     -2.01996      4.89239         0.000698      0.000146      0.000066
     -1.22348      3.44793      8.94701         0.001168      0.000055      0.000601
      2.58663     -3.40709      5.90106         0.000319      0.000255      0.000518
     -1.13477      5.15092      4.82940        -0.000365      0.000638     -0.000026
     -4.24753     -3.35852      7.82606        -0.000359     -0.000113      0.000605
     -3.40677     -0.83830      7.89884        -0.000207     -0.000153     -0.000189
     -1.78998      0.17191      9.77859        -0.000003     -0.000690      0.000083
     -1.80422      1.37935      2.45238         0.000105     -0.000204     -0.000494
     -1.79112      1.15236      7.33782        -0.000153      0.000086      0.000498
     -0.94538      1.81823      4.89416        -0.001099     -0.000563      0.000022
     -0.77632      3.50676      6.93414        -0.000339     -0.000025     -0.000480
     -0.79690     -1.31433      7.78502        -0.000256     -0.000076     -0.000404
     -0.58308     -1.03149     11.87800        -0.000394     -0.000374      0.000389
     -0.08037     -4.38176      4.68205         0.003770      0.002321     -0.002469
      0.63914     -3.50146      7.70917         0.000074      0.000028     -0.000243
      0.78109      5.61957      6.63754        -0.000531      0.000188      0.000363
      0.75649      1.12513      2.93144        -0.000234     -0.000107      0.000673
      0.85091     -1.82479      9.80927        -0.000898     -0.000257      0.000030
      0.83842      1.40175      6.87322        -0.000342      0.000049     -0.000537
      1.41472     -4.96530      9.79979        -0.000654     -0.000136     -0.000155
      1.88369     -1.21382      7.46790        -0.000223      0.000218      0.000439
      1.81113     -0.40668      4.86720         0.000771     -0.000131      0.000184
     -2.12413      1.10495     12.19037         0.000072      0.000008     -0.000105
      2.03593     -1.33006     12.14276        -0.000181     -0.000132     -0.000277
     -1.80912      5.86392      7.25537        -0.000569     -0.000310      0.000222
      3.34811      1.14923      3.33822        -0.000145     -0.000073     -0.000750
      3.64738      0.88810      6.64097        -0.000143     -0.000075      0.000497
      4.47160      3.40248      6.94114        -0.000015     -0.000186      0.000205
     -4.66873     -1.82377      8.16498        -0.000545      0.000061      0.000035
     -1.93328     -0.22861      8.19251        -0.000415     -0.000355      0.000024
     -1.91737     -0.27703     11.34620        -0.000435     -0.000381      0.000279
     -0.71951      5.03965      6.38918        -0.000786      0.000137     -0.000057
     -0.61160      1.92912      6.48484        -0.000905     -0.000111     -0.000207
     -0.57213      1.96452      3.31708        -0.000722     -0.000350      0.000355
      0.67021     -1.93153      8.20156        -0.000645     -0.000093     -0.000084
      0.70327     -1.92891     11.41265        -0.000638     -0.000341      0.000138
      0.81421     -5.01060      8.29825        -0.000335     -0.000024     -0.000595
      2.01688      0.22566      3.39337        -0.000099     -0.000185      0.000094
      4.87123      1.87550      6.46759        -0.000310     -0.000239     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90709333 eV

  ML energy  without entropy=     -320.90709333  ML energy(sigma->0) =     -320.90709333

      MLFF:  cpu time      0.0102: real time      0.0152
     LOOP+:  cpu time      0.0102: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.07408595 E(eV): -.32090709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2277  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32973   -14.09252   -14.07551     0.75815    -0.47240    -0.85030
  in kB     -28.53520   -28.06283   -28.02897     1.50972    -0.94070    -1.69323
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.535     -28.063     -28.029       1.510      -0.941      -1.693
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07202      0.22548      6.51813        -0.000239      0.000104      0.000409
      0.93587     -3.87129      4.82049         0.003042      0.000888     -0.000700
      2.12540     -3.17359      4.92888         0.003076      0.000490      0.001072
      1.89094     -2.01988      4.89245         0.000688      0.000145      0.000065
     -1.22271      3.44797      8.94739         0.001152      0.000055      0.000593
      2.58686     -3.40694      5.90140         0.000314      0.000253      0.000511
     -1.13483      5.15097      4.82940        -0.000356      0.000636     -0.000025
     -4.24756     -3.35853      7.82612        -0.000358     -0.000112      0.000600
     -3.40680     -0.83831      7.89883        -0.000203     -0.000154     -0.000193
     -1.78997      0.17184      9.77860        -0.000009     -0.000686      0.000083
     -1.80421      1.37933      2.45232         0.000105     -0.000204     -0.000488
     -1.79114      1.15238      7.33787        -0.000149      0.000084      0.000493
     -0.94551      1.81818      4.89416        -0.001083     -0.000561      0.000021
     -0.77634      3.50676      6.93409        -0.000340     -0.000026     -0.000476
     -0.79694     -1.31433      7.78497        -0.000251     -0.000077     -0.000397
     -0.58313     -1.03153     11.87805        -0.000389     -0.000370      0.000383
     -0.07990     -4.38150      4.68176         0.003716      0.002297     -0.002438
      0.63913     -3.50146      7.70914         0.000077      0.000028     -0.000240
      0.78103      5.61960      6.63756        -0.000524      0.000182      0.000365
      0.75645      1.12511      2.93153        -0.000231     -0.000103      0.000664
      0.85079     -1.82482      9.80927        -0.000883     -0.000254      0.000030
      0.83838      1.40175      6.87316        -0.000337      0.000051     -0.000530
      1.41464     -4.96531      9.79977        -0.000645     -0.000135     -0.000153
      1.88366     -1.21380      7.46795        -0.000219      0.000217      0.000432
      1.81123     -0.40671      4.86722         0.000760     -0.000126      0.000181
     -2.12412      1.10496     12.19036         0.000072      0.000006     -0.000104
      2.03591     -1.33008     12.14272        -0.000180     -0.000129     -0.000272
     -1.80919      5.86388      7.25539        -0.000562     -0.000306      0.000220
      3.34809      1.14922      3.33814        -0.000142     -0.000070     -0.000742
      3.64736      0.88809      6.64103        -0.000138     -0.000071      0.000490
      4.47159      3.40246      6.94116        -0.000012     -0.000184      0.000202
     -4.66877     -1.82376      8.16499        -0.000538      0.000062      0.000035
     -1.93331     -0.22863      8.19251        -0.000410     -0.000354      0.000023
     -1.91740     -0.27704     11.34621        -0.000431     -0.000381      0.000277
     -0.71956      5.03965      6.38917        -0.000776      0.000136     -0.000054
     -0.61166      1.92911      6.48483        -0.000893     -0.000111     -0.000204
     -0.57218      1.96450      3.31711        -0.000714     -0.000348      0.000353
      0.67016     -1.93154      8.20156        -0.000633     -0.000092     -0.000082
      0.70323     -1.92893     11.41266        -0.000627     -0.000337      0.000136
      0.81418     -5.01060      8.29821        -0.000328     -0.000024     -0.000589
      2.01687      0.22564      3.39338        -0.000097     -0.000179      0.000093
      4.87120      1.87549      6.46759        -0.000306     -0.000239     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90710329 eV

  ML energy  without entropy=     -320.90710329  ML energy(sigma->0) =     -320.90710329

      MLFF:  cpu time      0.0102: real time      0.0154
     LOOP+:  cpu time      0.0102: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.07560268 E(eV): -.32090710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2278  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32925   -14.09220   -14.07603     0.75855    -0.47208    -0.85038
  in kB     -28.53424   -28.06219   -28.03000     1.51053    -0.94006    -1.69338
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.534     -28.062     -28.030       1.511      -0.940      -1.693
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07200      0.22548      6.51816        -0.000237      0.000106      0.000403
      0.93638     -3.87116      4.82039         0.002998      0.000880     -0.000691
      2.12592     -3.17352      4.92906         0.003032      0.000487      0.001056
      1.89140     -2.01980      4.89250         0.000678      0.000144      0.000064
     -1.22195      3.44800      8.94778         0.001136      0.000054      0.000586
      2.58710     -3.40679      5.90174         0.000309      0.000250      0.000504
     -1.13488      5.15103      4.82939        -0.000347      0.000634     -0.000024
     -4.24759     -3.35854      7.82619        -0.000358     -0.000112      0.000594
     -3.40683     -0.83832      7.89883        -0.000199     -0.000155     -0.000197
     -1.78995      0.17177      9.77860        -0.000014     -0.000681      0.000083
     -1.80420      1.37932      2.45227         0.000104     -0.000204     -0.000483
     -1.79116      1.15239      7.33793        -0.000146      0.000081      0.000488
     -0.94564      1.81812      4.89416        -0.001068     -0.000558      0.000019
     -0.77636      3.50676      6.93404        -0.000340     -0.000026     -0.000473
     -0.79697     -1.31434      7.78491        -0.000246     -0.000077     -0.000390
     -0.58318     -1.03157     11.87810        -0.000384     -0.000367      0.000376
     -0.07942     -4.38124      4.68147         0.003662      0.002272     -0.002407
      0.63913     -3.50146      7.70911         0.000079      0.000028     -0.000237
      0.78096      5.61963      6.63759        -0.000517      0.000177      0.000367
      0.75642      1.12509      2.93161        -0.000227     -0.000100      0.000654
      0.85067     -1.82485      9.80927        -0.000867     -0.000252      0.000030
      0.83833      1.40174      6.87309        -0.000332      0.000053     -0.000524
      1.41456     -4.96532      9.79976        -0.000635     -0.000135     -0.000152
      1.88363     -1.21378      7.46800        -0.000216      0.000215      0.000426
      1.81132     -0.40673      4.86724         0.000749     -0.000121      0.000178
     -2.12411      1.10496     12.19035         0.000072      0.000005     -0.000102
      2.03589     -1.33010     12.14268        -0.000178     -0.000125     -0.000267
     -1.80926      5.86384      7.25541        -0.000555     -0.000302      0.000218
      3.34808      1.14921      3.33805        -0.000140     -0.000068     -0.000733
      3.64734      0.88808      6.64109        -0.000133     -0.000066      0.000482
      4.47158      3.40244      6.94119        -0.000009     -0.000183      0.000199
     -4.66881     -1.82376      8.16499        -0.000530      0.000062      0.000035
     -1.93334     -0.22865      8.19251        -0.000405     -0.000354      0.000023
     -1.91743     -0.27706     11.34623        -0.000427     -0.000380      0.000276
     -0.71961      5.03966      6.38916        -0.000766      0.000135     -0.000051
     -0.61172      1.92911      6.48482        -0.000882     -0.000110     -0.000200
     -0.57223      1.96448      3.31713        -0.000705     -0.000346      0.000351
      0.67011     -1.93154      8.20155        -0.000620     -0.000091     -0.000081
      0.70318     -1.92896     11.41267        -0.000616     -0.000333      0.000134
      0.81415     -5.01060      8.29817        -0.000321     -0.000024     -0.000582
      2.01686      0.22562      3.39339        -0.000095     -0.000173      0.000091
      4.87117      1.87547      6.46759        -0.000302     -0.000240     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90711312 eV

  ML energy  without entropy=     -320.90711312  ML energy(sigma->0) =     -320.90711312

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.07711918 E(eV): -.32090711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2279  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32876   -14.09188   -14.07654     0.75897    -0.47176    -0.85045
  in kB     -28.53327   -28.06155   -28.03102     1.51135    -0.93943    -1.69353
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.533     -28.062     -28.031       1.511      -0.939      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07199      0.22549      6.51819        -0.000236      0.000107      0.000398
      0.93690     -3.87103      4.82028         0.002954      0.000872     -0.000683
      2.12644     -3.17346      4.92924         0.002989      0.000484      0.001040
      1.89186     -2.01971      4.89255         0.000668      0.000142      0.000063
     -1.22118      3.44803      8.94816         0.001119      0.000054      0.000579
      2.58733     -3.40664      5.90208         0.000303      0.000248      0.000497
     -1.13494      5.15109      4.82939        -0.000338      0.000632     -0.000023
     -4.24763     -3.35855      7.82625        -0.000357     -0.000111      0.000589
     -3.40686     -0.83833      7.89882        -0.000194     -0.000157     -0.000201
     -1.78994      0.17170      9.77861        -0.000020     -0.000677      0.000082
     -1.80419      1.37930      2.45221         0.000103     -0.000205     -0.000477
     -1.79119      1.15241      7.33798        -0.000143      0.000078      0.000484
     -0.94577      1.81807      4.89416        -0.001052     -0.000556      0.000018
     -0.77639      3.50676      6.93399        -0.000341     -0.000027     -0.000469
     -0.79701     -1.31434      7.78486        -0.000241     -0.000077     -0.000383
     -0.58322     -1.03161     11.87815        -0.000378     -0.000363      0.000369
     -0.07895     -4.38098      4.68118         0.003608      0.002246     -0.002376
      0.63913     -3.50145      7.70909         0.000082      0.000027     -0.000234
      0.78089      5.61967      6.63761        -0.000510      0.000171      0.000369
      0.75639      1.12508      2.93169        -0.000223     -0.000096      0.000644
      0.85055     -1.82488      9.80928        -0.000852     -0.000249      0.000029
      0.83829      1.40174      6.87303        -0.000327      0.000055     -0.000517
      1.41447     -4.96534      9.79974        -0.000626     -0.000134     -0.000150
      1.88360     -1.21376      7.46806        -0.000212      0.000214      0.000419
      1.81141     -0.40675      4.86727         0.000739     -0.000116      0.000176
     -2.12411      1.10497     12.19034         0.000072      0.000004     -0.000100
      2.03586     -1.33012     12.14265        -0.000176     -0.000122     -0.000262
     -1.80933      5.86380      7.25544        -0.000548     -0.000297      0.000216
      3.34806      1.14919      3.33796        -0.000137     -0.000066     -0.000725
      3.64733      0.88807      6.64115        -0.000129     -0.000062      0.000475
      4.47156      3.40242      6.94121        -0.000006     -0.000181      0.000197
     -4.66885     -1.82376      8.16499        -0.000523      0.000063      0.000034
     -1.93337     -0.22867      8.19252        -0.000399     -0.000353      0.000022
     -1.91746     -0.27708     11.34624        -0.000423     -0.000380      0.000274
     -0.71967      5.03967      6.38915        -0.000756      0.000134     -0.000048
     -0.61178      1.92910      6.48480        -0.000870     -0.000109     -0.000197
     -0.57228      1.96446      3.31715        -0.000697     -0.000344      0.000348
      0.67006     -1.93155      8.20154        -0.000608     -0.000090     -0.000079
      0.70313     -1.92898     11.41268        -0.000606     -0.000329      0.000132
      0.81412     -5.01060      8.29813        -0.000314     -0.000025     -0.000576
      2.01685      0.22560      3.39340        -0.000093     -0.000167      0.000089
      4.87115      1.87546      6.46759        -0.000298     -0.000240     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90712281 eV

  ML energy  without entropy=     -320.90712281  ML energy(sigma->0) =     -320.90712281

      MLFF:  cpu time      0.0119: real time      0.0122
     LOOP+:  cpu time      0.0119: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.07863546 E(eV): -.32090712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2280  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32826   -14.09155   -14.07705     0.75938    -0.47145    -0.85053
  in kB     -28.53228   -28.06091   -28.03204     1.51217    -0.93880    -1.69368
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.532     -28.061     -28.032       1.512      -0.939      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07197      0.22549      6.51822        -0.000235      0.000109      0.000392
      0.93742     -3.87090      4.82017         0.002910      0.000863     -0.000675
      2.12696     -3.17339      4.92942         0.002945      0.000480      0.001024
      1.89232     -2.01963      4.89260         0.000658      0.000141      0.000062
     -1.22041      3.44807      8.94854         0.001103      0.000053      0.000572
      2.58757     -3.40649      5.90242         0.000298      0.000246      0.000490
     -1.13499      5.15115      4.82938        -0.000330      0.000629     -0.000022
     -4.24766     -3.35856      7.82631        -0.000356     -0.000110      0.000583
     -3.40689     -0.83834      7.89882        -0.000190     -0.000157     -0.000205
     -1.78992      0.17163      9.77862        -0.000026     -0.000672      0.000082
     -1.80418      1.37929      2.45215         0.000102     -0.000205     -0.000471
     -1.79121      1.15242      7.33803        -0.000140      0.000075      0.000479
     -0.94590      1.81802      4.89417        -0.001037     -0.000553      0.000017
     -0.77641      3.50676      6.93394        -0.000342     -0.000028     -0.000466
     -0.79705     -1.31435      7.78481        -0.000236     -0.000078     -0.000376
     -0.58327     -1.03165     11.87820        -0.000373     -0.000360      0.000362
     -0.07847     -4.38072      4.68089         0.003553      0.002221     -0.002345
      0.63912     -3.50145      7.70906         0.000084      0.000027     -0.000231
      0.78083      5.61970      6.63763        -0.000502      0.000166      0.000371
      0.75636      1.12506      2.93178        -0.000219     -0.000093      0.000635
      0.85043     -1.82491      9.80928        -0.000836     -0.000246      0.000029
      0.83825      1.40173      6.87297        -0.000322      0.000057     -0.000510
      1.41439     -4.96535      9.79972        -0.000617     -0.000133     -0.000148
      1.88357     -1.21374      7.46811        -0.000209      0.000212      0.000413
      1.81151     -0.40678      4.86729         0.000728     -0.000112      0.000174
     -2.12410      1.10498     12.19032         0.000071      0.000003     -0.000099
      2.03584     -1.33014     12.14261        -0.000174     -0.000119     -0.000257
     -1.80940      5.86376      7.25546        -0.000541     -0.000292      0.000214
      3.34804      1.14918      3.33787        -0.000134     -0.000064     -0.000716
      3.64731      0.88806      6.64121        -0.000126     -0.000059      0.000468
      4.47155      3.40240      6.94123        -0.000003     -0.000179      0.000194
     -4.66889     -1.82376      8.16499        -0.000515      0.000063      0.000034
     -1.93340     -0.22868      8.19252        -0.000394     -0.000352      0.000021
     -1.91748     -0.27710     11.34626        -0.000419     -0.000379      0.000271
     -0.71972      5.03968      6.38915        -0.000747      0.000134     -0.000045
     -0.61184      1.92910      6.48479        -0.000859     -0.000108     -0.000193
     -0.57232      1.96444      3.31717        -0.000689     -0.000342      0.000345
      0.67000     -1.93155      8.20154        -0.000596     -0.000089     -0.000078
      0.70308     -1.92900     11.41269        -0.000595     -0.000326      0.000131
      0.81409     -5.01060      8.29809        -0.000307     -0.000025     -0.000569
      2.01684      0.22558      3.39340        -0.000092     -0.000161      0.000087
      4.87112      1.87544      6.46759        -0.000293     -0.000239     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90713237 eV

  ML energy  without entropy=     -320.90713237  ML energy(sigma->0) =     -320.90713237

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.08015151 E(eV): -.32090713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2281  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32776   -14.09123   -14.07756     0.75980    -0.47113    -0.85060
  in kB     -28.53127   -28.06026   -28.03305     1.51300    -0.93818    -1.69383
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.531     -28.060     -28.033       1.513      -0.938      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07195      0.22549      6.51825        -0.000234      0.000111      0.000386
      0.93793     -3.87077      4.82006         0.002867      0.000855     -0.000667
      2.12749     -3.17332      4.92960         0.002902      0.000477      0.001009
      1.89278     -2.01955      4.89265         0.000649      0.000139      0.000061
     -1.21964      3.44810      8.94892         0.001088      0.000052      0.000564
      2.58780     -3.40634      5.90276         0.000292      0.000244      0.000482
     -1.13504      5.15121      4.82938        -0.000321      0.000627     -0.000021
     -4.24769     -3.35857      7.82638        -0.000356     -0.000109      0.000578
     -3.40692     -0.83835      7.89881        -0.000186     -0.000158     -0.000208
     -1.78991      0.17156      9.77863        -0.000031     -0.000667      0.000082
     -1.80417      1.37927      2.45209         0.000101     -0.000205     -0.000465
     -1.79123      1.15244      7.33809        -0.000136      0.000073      0.000473
     -0.94603      1.81796      4.89417        -0.001022     -0.000551      0.000017
     -0.77644      3.50676      6.93389        -0.000342     -0.000029     -0.000462
     -0.79708     -1.31435      7.78475        -0.000231     -0.000078     -0.000369
     -0.58332     -1.03169     11.87825        -0.000367     -0.000356      0.000355
     -0.07800     -4.38046      4.68060         0.003500      0.002196     -0.002314
      0.63912     -3.50145      7.70903         0.000087      0.000027     -0.000228
      0.78076      5.61973      6.63766        -0.000495      0.000160      0.000373
      0.75633      1.12504      2.93186        -0.000214     -0.000090      0.000625
      0.85032     -1.82493      9.80928        -0.000821     -0.000243      0.000028
      0.83820      1.40173      6.87290        -0.000317      0.000059     -0.000503
      1.41431     -4.96537      9.79970        -0.000608     -0.000133     -0.000147
      1.88354     -1.21372      7.46817        -0.000205      0.000211      0.000406
      1.81160     -0.40680      4.86731         0.000717     -0.000107      0.000172
     -2.12410      1.10498     12.19031         0.000071      0.000001     -0.000097
      2.03582     -1.33016     12.14257        -0.000173     -0.000116     -0.000252
     -1.80946      5.86372      7.25549        -0.000534     -0.000287      0.000212
      3.34802      1.14917      3.33779        -0.000132     -0.000061     -0.000707
      3.64729      0.88805      6.64127        -0.000124     -0.000056      0.000461
      4.47154      3.40238      6.94125        -0.000001     -0.000177      0.000191
     -4.66892     -1.82376      8.16500        -0.000508      0.000063      0.000033
     -1.93343     -0.22870      8.19252        -0.000389     -0.000351      0.000020
     -1.91751     -0.27712     11.34628        -0.000415     -0.000378      0.000269
     -0.71977      5.03969      6.38914        -0.000737      0.000133     -0.000042
     -0.61190      1.92909      6.48478        -0.000848     -0.000107     -0.000189
     -0.57237      1.96442      3.31720        -0.000682     -0.000340      0.000341
      0.66995     -1.93156      8.20153        -0.000585     -0.000088     -0.000076
      0.70303     -1.92902     11.41270        -0.000585     -0.000323      0.000129
      0.81407     -5.01060      8.29805        -0.000300     -0.000025     -0.000561
      2.01683      0.22557      3.39341        -0.000090     -0.000155      0.000084
      4.87110      1.87543      6.46758        -0.000287     -0.000237     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90714179 eV

  ML energy  without entropy=     -320.90714179  ML energy(sigma->0) =     -320.90714179

      MLFF:  cpu time      0.0121: real time      0.0123
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.08166734 E(eV): -.32090714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2282  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32732   -14.09093   -14.07808     0.76017    -0.47079    -0.85064
  in kB     -28.53040   -28.05968   -28.03409     1.51374    -0.93750    -1.69390
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.530     -28.060     -28.034       1.514      -0.938      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07194      0.22549      6.51828        -0.000232      0.000113      0.000380
      0.93845     -3.87064      4.81996         0.002823      0.000846     -0.000659
      2.12801     -3.17325      4.92978         0.002858      0.000473      0.000994
      1.89324     -2.01947      4.89270         0.000639      0.000138      0.000059
     -1.21887      3.44814      8.94931         0.001072      0.000052      0.000557
      2.58803     -3.40619      5.90310         0.000287      0.000241      0.000474
     -1.13510      5.15127      4.82937        -0.000312      0.000624     -0.000020
     -4.24772     -3.35858      7.82644        -0.000355     -0.000108      0.000572
     -3.40695     -0.83836      7.89881        -0.000181     -0.000159     -0.000212
     -1.78989      0.17149      9.77864        -0.000036     -0.000662      0.000081
     -1.80416      1.37925      2.45204         0.000100     -0.000205     -0.000459
     -1.79126      1.15245      7.33815        -0.000133      0.000071      0.000468
     -0.94616      1.81791      4.89417        -0.001007     -0.000548      0.000017
     -0.77647      3.50675      6.93384        -0.000342     -0.000029     -0.000459
     -0.79712     -1.31436      7.78470        -0.000226     -0.000078     -0.000362
     -0.58337     -1.03173     11.87830        -0.000361     -0.000353      0.000348
     -0.07753     -4.38019      4.68031         0.003459      0.002179     -0.002289
      0.63912     -3.50144      7.70900         0.000089      0.000026     -0.000224
      0.78070      5.61976      6.63769        -0.000488      0.000155      0.000375
      0.75630      1.12502      2.93194        -0.000210     -0.000087      0.000616
      0.85020     -1.82496      9.80928        -0.000806     -0.000240      0.000028
      0.83816      1.40173      6.87284        -0.000311      0.000061     -0.000497
      1.41422     -4.96538      9.79969        -0.000599     -0.000132     -0.000145
      1.88351     -1.21370      7.46822        -0.000202      0.000209      0.000400
      1.81169     -0.40682      4.86733         0.000707     -0.000103      0.000171
     -2.12409      1.10499     12.19030         0.000071      0.000000     -0.000096
      2.03580     -1.33018     12.14254        -0.000171     -0.000113     -0.000246
     -1.80953      5.86368      7.25551        -0.000528     -0.000283      0.000210
      3.34800      1.14915      3.33770        -0.000129     -0.000059     -0.000699
      3.64727      0.88804      6.64133        -0.000123     -0.000055      0.000454
      4.47153      3.40236      6.94128         0.000002     -0.000175      0.000189
     -4.66896     -1.82375      8.16500        -0.000500      0.000063      0.000033
     -1.93346     -0.22872      8.19252        -0.000383     -0.000351      0.000020
     -1.91754     -0.27714     11.34629        -0.000424     -0.000385      0.000273
     -0.71983      5.03970      6.38913        -0.000727      0.000132     -0.000039
     -0.61196      1.92908      6.48476        -0.000836     -0.000106     -0.000186
     -0.57242      1.96440      3.31722        -0.000674     -0.000338      0.000337
      0.66990     -1.93157      8.20152        -0.000573     -0.000087     -0.000074
      0.70298     -1.92904     11.41271        -0.000575     -0.000319      0.000128
      0.81404     -5.01060      8.29801        -0.000293     -0.000025     -0.000554
      2.01682      0.22555      3.39342        -0.000089     -0.000149      0.000081
      4.87107      1.87542      6.46758        -0.000281     -0.000234     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90715109 eV

  ML energy  without entropy=     -320.90715109  ML energy(sigma->0) =     -320.90715109

      MLFF:  cpu time      0.0106: real time      0.0141
     LOOP+:  cpu time      0.0106: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.08318294 E(eV): -.32090715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2283  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32680   -14.09061   -14.07859     0.76059    -0.47048    -0.85071
  in kB     -28.52936   -28.05903   -28.03509     1.51458    -0.93688    -1.69404
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.529     -28.059     -28.035       1.515      -0.937      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07192      0.22549      6.51831        -0.000230      0.000115      0.000375
      0.93896     -3.87051      4.81985         0.002783      0.000840     -0.000650
      2.12853     -3.17318      4.92996         0.002814      0.000469      0.000979
      1.89370     -2.01939      4.89275         0.000630      0.000137      0.000058
     -1.21810      3.44817      8.94969         0.001057      0.000051      0.000549
      2.58826     -3.40603      5.90343         0.000281      0.000239      0.000467
     -1.13515      5.15133      4.82937        -0.000303      0.000621     -0.000019
     -4.24776     -3.35860      7.82651        -0.000354     -0.000107      0.000567
     -3.40698     -0.83837      7.89880        -0.000177     -0.000160     -0.000215
     -1.78988      0.17142      9.77865        -0.000042     -0.000658      0.000081
     -1.80415      1.37924      2.45198         0.000099     -0.000204     -0.000453
     -1.79128      1.15247      7.33820        -0.000130      0.000069      0.000463
     -0.94629      1.81786      4.89417        -0.000992     -0.000545      0.000017
     -0.77649      3.50675      6.93379        -0.000343     -0.000030     -0.000455
     -0.79715     -1.31436      7.78465        -0.000221     -0.000078     -0.000355
     -0.58342     -1.03177     11.87835        -0.000355     -0.000350      0.000342
     -0.07705     -4.37993      4.68002         0.003402      0.002153     -0.002258
      0.63912     -3.50144      7.70898         0.000092      0.000026     -0.000221
      0.78063      5.61979      6.63771        -0.000482      0.000149      0.000377
      0.75627      1.12500      2.93202        -0.000205     -0.000084      0.000606
      0.85008     -1.82499      9.80929        -0.000790     -0.000237      0.000027
      0.83811      1.40172      6.87277        -0.000306      0.000063     -0.000490
      1.41414     -4.96540      9.79967        -0.000590     -0.000132     -0.000144
      1.88349     -1.21368      7.46827        -0.000198      0.000208      0.000393
      1.81179     -0.40685      4.86736         0.000696     -0.000099      0.000169
     -2.12408      1.10499     12.19029         0.000071     -0.000001     -0.000094
      2.03578     -1.33020     12.14250        -0.000169     -0.000110     -0.000241
     -1.80960      5.86365      7.25553        -0.000521     -0.000278      0.000208
      3.34798      1.14914      3.33761        -0.000127     -0.000057     -0.000690
      3.64725      0.88803      6.64139        -0.000124     -0.000054      0.000447
      4.47152      3.40233      6.94130         0.000005     -0.000172      0.000186
     -4.66900     -1.82375      8.16500        -0.000493      0.000063      0.000032
     -1.93349     -0.22874      8.19252        -0.000378     -0.000350      0.000019
     -1.91757     -0.27716     11.34631        -0.000419     -0.000384      0.000271
     -0.71988      5.03970      6.38912        -0.000717      0.000131     -0.000036
     -0.61202      1.92908      6.48475        -0.000825     -0.000106     -0.000182
     -0.57247      1.96439      3.31724        -0.000666     -0.000336      0.000332
      0.66985     -1.93157      8.20152        -0.000561     -0.000086     -0.000073
      0.70294     -1.92906     11.41272        -0.000565     -0.000316      0.000126
      0.81401     -5.01061      8.29797        -0.000286     -0.000025     -0.000547
      2.01682      0.22553      3.39342        -0.000087     -0.000143      0.000078
      4.87104      1.87540      6.46758        -0.000273     -0.000231     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90716026 eV

  ML energy  without entropy=     -320.90716026  ML energy(sigma->0) =     -320.90716026

      MLFF:  cpu time      0.0103: real time      0.0150
     LOOP+:  cpu time      0.0103: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.08469832 E(eV): -.32090716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2284  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32627   -14.09028   -14.07908     0.76101    -0.47017    -0.85078
  in kB     -28.52831   -28.05837   -28.03608     1.51543    -0.93625    -1.69418
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.528     -28.058     -28.036       1.516      -0.936      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07190      0.22549      6.51834        -0.000228      0.000117      0.000369
      0.93948     -3.87038      4.81974         0.002744      0.000833     -0.000641
      2.12905     -3.17311      4.93014         0.002770      0.000465      0.000964
      1.89417     -2.01930      4.89281         0.000620      0.000135      0.000057
     -1.21733      3.44820      8.95007         0.001041      0.000050      0.000542
      2.58849     -3.40588      5.90377         0.000276      0.000236      0.000460
     -1.13521      5.15139      4.82936        -0.000295      0.000619     -0.000018
     -4.24779     -3.35861      7.82657        -0.000353     -0.000106      0.000561
     -3.40701     -0.83838      7.89879        -0.000172     -0.000160     -0.000218
     -1.78986      0.17135      9.77866        -0.000047     -0.000653      0.000080
     -1.80414      1.37922      2.45192         0.000099     -0.000204     -0.000446
     -1.79130      1.15248      7.33826        -0.000126      0.000066      0.000458
     -0.94642      1.81780      4.89417        -0.000977     -0.000542      0.000019
     -0.77652      3.50675      6.93374        -0.000343     -0.000030     -0.000452
     -0.79719     -1.31437      7.78460        -0.000217     -0.000078     -0.000349
     -0.58347     -1.03181     11.87840        -0.000350     -0.000347      0.000335
     -0.07658     -4.37967      4.67972         0.003346      0.002126     -0.002228
      0.63912     -3.50144      7.70895         0.000094      0.000026     -0.000218
      0.78057      5.61982      6.63774        -0.000475      0.000143      0.000378
      0.75624      1.12498      2.93211        -0.000201     -0.000080      0.000596
      0.84996     -1.82502      9.80929        -0.000775     -0.000234      0.000027
      0.83807      1.40172      6.87271        -0.000300      0.000065     -0.000482
      1.41406     -4.96541      9.79965        -0.000581     -0.000131     -0.000142
      1.88346     -1.21365      7.46833        -0.000195      0.000206      0.000387
      1.81188     -0.40687      4.86738         0.000686     -0.000095      0.000167
     -2.12408      1.10500     12.19027         0.000071     -0.000003     -0.000093
      2.03576     -1.33022     12.14246        -0.000167     -0.000107     -0.000236
     -1.80967      5.86361      7.25556        -0.000514     -0.000273      0.000206
      3.34796      1.14913      3.33752        -0.000124     -0.000055     -0.000682
      3.64724      0.88802      6.64146        -0.000125     -0.000054      0.000440
      4.47151      3.40231      6.94132         0.000007     -0.000170      0.000183
     -4.66904     -1.82375      8.16500        -0.000485      0.000062      0.000031
     -1.93352     -0.22876      8.19253        -0.000372     -0.000349      0.000019
     -1.91759     -0.27717     11.34632        -0.000415     -0.000382      0.000269
     -0.71993      5.03971      6.38912        -0.000708      0.000130     -0.000033
     -0.61208      1.92907      6.48474        -0.000815     -0.000106     -0.000179
     -0.57251      1.96437      3.31727        -0.000658     -0.000334      0.000326
      0.66980     -1.93158      8.20151        -0.000549     -0.000085     -0.000071
      0.70289     -1.92909     11.41273        -0.000555     -0.000313      0.000124
      0.81398     -5.01061      8.29793        -0.000280     -0.000025     -0.000539
      2.01681      0.22551      3.39343        -0.000086     -0.000138      0.000075
      4.87102      1.87539      6.46758        -0.000265     -0.000227     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90716929 eV

  ML energy  without entropy=     -320.90716929  ML energy(sigma->0) =     -320.90716929

      MLFF:  cpu time      0.0120: real time      0.0122
     LOOP+:  cpu time      0.0120: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.08621349 E(eV): -.32090717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2285  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32574   -14.08994   -14.07958     0.76144    -0.46985    -0.85084
  in kB     -28.52725   -28.05771   -28.03707     1.51628    -0.93563    -1.69431
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.527     -28.058     -28.037       1.516      -0.936      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07188      0.22549      6.51837        -0.000226      0.000119      0.000363
      0.93999     -3.87025      4.81964         0.002703      0.000825     -0.000633
      2.12957     -3.17304      4.93032         0.002727      0.000462      0.000949
      1.89463     -2.01922      4.89286         0.000611      0.000134      0.000055
     -1.21657      3.44824      8.95046         0.001026      0.000050      0.000534
      2.58872     -3.40573      5.90411         0.000271      0.000234      0.000454
     -1.13526      5.15145      4.82936        -0.000286      0.000616     -0.000017
     -4.24782     -3.35862      7.82664        -0.000352     -0.000105      0.000556
     -3.40704     -0.83839      7.89878        -0.000168     -0.000161     -0.000222
     -1.78985      0.17127      9.77867        -0.000053     -0.000648      0.000080
     -1.80413      1.37920      2.45186         0.000098     -0.000203     -0.000440
     -1.79132      1.15250      7.33831        -0.000123      0.000064      0.000452
     -0.94655      1.81775      4.89417        -0.000963     -0.000539      0.000020
     -0.77655      3.50675      6.93369        -0.000343     -0.000029     -0.000448
     -0.79722     -1.31438      7.78454        -0.000212     -0.000078     -0.000342
     -0.58352     -1.03185     11.87845        -0.000344     -0.000343      0.000328
     -0.07611     -4.37940      4.67943         0.003291      0.002100     -0.002198
      0.63912     -3.50143      7.70892         0.000096      0.000025     -0.000215
      0.78050      5.61986      6.63777        -0.000469      0.000137      0.000380
      0.75620      1.12496      2.93219        -0.000197     -0.000077      0.000586
      0.84985     -1.82505      9.80929        -0.000760     -0.000231      0.000027
      0.83803      1.40172      6.87264        -0.000294      0.000067     -0.000475
      1.41398     -4.96543      9.79963        -0.000572     -0.000130     -0.000141
      1.88343     -1.21363      7.46838        -0.000191      0.000205      0.000380
      1.81197     -0.40689      4.86740         0.000675     -0.000091      0.000165
     -2.12407      1.10500     12.19026         0.000070     -0.000005     -0.000092
      2.03574     -1.33024     12.14243        -0.000166     -0.000104     -0.000231
     -1.80974      5.86357      7.25558        -0.000507     -0.000268      0.000204
      3.34794      1.14911      3.33744        -0.000122     -0.000053     -0.000673
      3.64722      0.88801      6.64152        -0.000127     -0.000054      0.000434
      4.47150      3.40229      6.94135         0.000010     -0.000168      0.000180
     -4.66907     -1.82375      8.16500        -0.000478      0.000062      0.000030
     -1.93354     -0.22877      8.19253        -0.000367     -0.000348      0.000019
     -1.91762     -0.27719     11.34634        -0.000410     -0.000380      0.000267
     -0.71999      5.03972      6.38911        -0.000699      0.000128     -0.000031
     -0.61214      1.92907      6.48472        -0.000804     -0.000106     -0.000176
     -0.57256      1.96435      3.31729        -0.000651     -0.000332      0.000321
      0.66975     -1.93158      8.20150        -0.000537     -0.000084     -0.000070
      0.70284     -1.92911     11.41274        -0.000545     -0.000310      0.000122
      0.81396     -5.01061      8.29789        -0.000273     -0.000025     -0.000531
      2.01680      0.22550      3.39344        -0.000084     -0.000132      0.000073
      4.87099      1.87537      6.46758        -0.000257     -0.000222     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90717819 eV

  ML energy  without entropy=     -320.90717819  ML energy(sigma->0) =     -320.90717819

      MLFF:  cpu time      0.0102: real time      0.0200
     LOOP+:  cpu time      0.0102: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.08772843 E(eV): -.32090718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2286  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32520   -14.08961   -14.08008     0.76187    -0.46954    -0.85091
  in kB     -28.52618   -28.05705   -28.03806     1.51712    -0.93501    -1.69444
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.526     -28.057     -28.038       1.517      -0.935      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07187      0.22549      6.51840        -0.000223      0.000120      0.000357
      0.94051     -3.87012      4.81953         0.002658      0.000815     -0.000625
      2.13009     -3.17297      4.93050         0.002684      0.000458      0.000934
      1.89509     -2.01914      4.89291         0.000602      0.000134      0.000054
     -1.21580      3.44827      8.95084         0.001010      0.000049      0.000527
      2.58895     -3.40558      5.90445         0.000267      0.000231      0.000448
     -1.13531      5.15151      4.82936        -0.000277      0.000613     -0.000016
     -4.24786     -3.35863      7.82671        -0.000351     -0.000104      0.000550
     -3.40707     -0.83840      7.89877        -0.000164     -0.000162     -0.000225
     -1.78984      0.17120      9.77867        -0.000058     -0.000643      0.000080
     -1.80412      1.37919      2.45181         0.000097     -0.000203     -0.000434
     -1.79135      1.15251      7.33837        -0.000119      0.000062      0.000447
     -0.94668      1.81769      4.89418        -0.000949     -0.000536      0.000021
     -0.77657      3.50675      6.93364        -0.000343     -0.000029     -0.000444
     -0.79726     -1.31438      7.78449        -0.000207     -0.000078     -0.000335
     -0.58357     -1.03189     11.87850        -0.000339     -0.000340      0.000321
     -0.07563     -4.37914      4.67914         0.003240      0.002075     -0.002167
      0.63912     -3.50143      7.70889         0.000098      0.000025     -0.000212
      0.78044      5.61989      6.63779        -0.000463      0.000130      0.000382
      0.75617      1.12495      2.93227        -0.000193     -0.000074      0.000576
      0.84973     -1.82507      9.80930        -0.000745     -0.000228      0.000027
      0.83798      1.40172      6.87258        -0.000289      0.000069     -0.000468
      1.41389     -4.96544      9.79961        -0.000563     -0.000130     -0.000139
      1.88340     -1.21361      7.46844        -0.000188      0.000203      0.000374
      1.81207     -0.40692      4.86742         0.000665     -0.000087      0.000162
     -2.12407      1.10501     12.19025         0.000070     -0.000007     -0.000091
      2.03572     -1.33026     12.14239        -0.000164     -0.000101     -0.000226
     -1.80980      5.86353      7.25561        -0.000500     -0.000263      0.000202
      3.34792      1.14910      3.33735        -0.000119     -0.000051     -0.000665
      3.64720      0.88799      6.64158        -0.000127     -0.000054      0.000427
      4.47149      3.40227      6.94137         0.000013     -0.000165      0.000177
     -4.66911     -1.82374      8.16501        -0.000471      0.000062      0.000029
     -1.93357     -0.22879      8.19253        -0.000361     -0.000347      0.000018
     -1.91765     -0.27721     11.34636        -0.000406     -0.000378      0.000265
     -0.72004      5.03973      6.38910        -0.000690      0.000127     -0.000028
     -0.61220      1.92906      6.48471        -0.000793     -0.000106     -0.000173
     -0.57261      1.96433      3.31731        -0.000642     -0.000329      0.000315
      0.66970     -1.93159      8.20150        -0.000526     -0.000083     -0.000068
      0.70279     -1.92913     11.41275        -0.000535     -0.000307      0.000120
      0.81393     -5.01061      8.29785        -0.000267     -0.000026     -0.000524
      2.01679      0.22548      3.39344        -0.000082     -0.000127      0.000071
      4.87097      1.87536      6.46757        -0.000249     -0.000219     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90718697 eV

  ML energy  without entropy=     -320.90718697  ML energy(sigma->0) =     -320.90718697

      MLFF:  cpu time      0.0153: real time      0.0168
     LOOP+:  cpu time      0.0153: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.08924316 E(eV): -.32090719E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2287  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32466   -14.08928   -14.08057     0.76229    -0.46922    -0.85097
  in kB     -28.52510   -28.05638   -28.03904     1.51797    -0.93438    -1.69456
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.525     -28.056     -28.039       1.518      -0.934      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07185      0.22550      6.51842        -0.000221      0.000122      0.000352
      0.94102     -3.86999      4.81942         0.002611      0.000804     -0.000618
      2.13061     -3.17289      4.93068         0.002643      0.000454      0.000919
      1.89555     -2.01905      4.89296         0.000592      0.000133      0.000052
     -1.21503      3.44831      8.95122         0.000995      0.000049      0.000519
      2.58918     -3.40542      5.90479         0.000262      0.000229      0.000442
     -1.13537      5.15157      4.82935        -0.000269      0.000610     -0.000016
     -4.24789     -3.35864      7.82677        -0.000350     -0.000103      0.000544
     -3.40710     -0.83841      7.89876        -0.000160     -0.000162     -0.000228
     -1.78983      0.17113      9.77868        -0.000064     -0.000638      0.000079
     -1.80411      1.37917      2.45175         0.000096     -0.000202     -0.000428
     -1.79137      1.15252      7.33842        -0.000116      0.000060      0.000442
     -0.94681      1.81763      4.89418        -0.000934     -0.000533      0.000022
     -0.77660      3.50674      6.93359        -0.000344     -0.000028     -0.000440
     -0.79729     -1.31439      7.78444        -0.000203     -0.000078     -0.000329
     -0.58361     -1.03193     11.87855        -0.000334     -0.000336      0.000314
     -0.07516     -4.37887      4.67885         0.003191      0.002052     -0.002136
      0.63912     -3.50143      7.70886         0.000100      0.000025     -0.000209
      0.78037      5.61992      6.63782        -0.000457      0.000124      0.000384
      0.75614      1.12493      2.93236        -0.000189     -0.000070      0.000566
      0.84961     -1.82510      9.80930        -0.000730     -0.000225      0.000027
      0.83794      1.40171      6.87251        -0.000284      0.000071     -0.000460
      1.41381     -4.96545      9.79960        -0.000554     -0.000129     -0.000137
      1.88337     -1.21359      7.46849        -0.000185      0.000201      0.000368
      1.81216     -0.40694      4.86745         0.000655     -0.000083      0.000159
     -2.12406      1.10501     12.19024         0.000070     -0.000009     -0.000090
      2.03569     -1.33028     12.14235        -0.000162     -0.000098     -0.000221
     -1.80987      5.86349      7.25563        -0.000493     -0.000259      0.000200
      3.34790      1.14909      3.33726        -0.000117     -0.000049     -0.000657
      3.64718      0.88798      6.64164        -0.000127     -0.000053      0.000420
      4.47148      3.40225      6.94140         0.000015     -0.000163      0.000175
     -4.66915     -1.82374      8.16501        -0.000464      0.000063      0.000028
     -1.93360     -0.22881      8.19253        -0.000356     -0.000346      0.000018
     -1.91768     -0.27723     11.34637        -0.000401     -0.000375      0.000263
     -0.72009      5.03974      6.38910        -0.000681      0.000125     -0.000025
     -0.61226      1.92905      6.48469        -0.000782     -0.000106     -0.000170
     -0.57266      1.96430      3.31733        -0.000634     -0.000327      0.000310
      0.66965     -1.93160      8.20149        -0.000513     -0.000081     -0.000067
      0.70275     -1.92915     11.41276        -0.000524     -0.000303      0.000118
      0.81390     -5.01061      8.29781        -0.000260     -0.000026     -0.000517
      2.01678      0.22546      3.39345        -0.000080     -0.000122      0.000070
      4.87094      1.87534      6.46757        -0.000243     -0.000215     -0.000046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90719560 eV

  ML energy  without entropy=     -320.90719560  ML energy(sigma->0) =     -320.90719560

      MLFF:  cpu time      0.0173: real time      0.0199
     LOOP+:  cpu time      0.0173: real time      0.0199

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.09075766 E(eV): -.32090720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2288  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32411   -14.08894   -14.08106     0.76272    -0.46891    -0.85103
  in kB     -28.52401   -28.05572   -28.04002     1.51882    -0.93375    -1.69467
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.524     -28.056     -28.040       1.519      -0.934      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07183      0.22550      6.51845        -0.000219      0.000123      0.000346
      0.94154     -3.86986      4.81931         0.002566      0.000794     -0.000610
      2.13113     -3.17282      4.93086         0.002601      0.000449      0.000905
      1.89601     -2.01897      4.89301         0.000583      0.000132      0.000051
     -1.21426      3.44834      8.95161         0.000979      0.000049      0.000512
      2.58941     -3.40527      5.90513         0.000257      0.000227      0.000435
     -1.13542      5.15164      4.82935        -0.000260      0.000607     -0.000015
     -4.24793     -3.35866      7.82684        -0.000349     -0.000103      0.000538
     -3.40712     -0.83842      7.89876        -0.000156     -0.000163     -0.000231
     -1.78982      0.17106      9.77869        -0.000069     -0.000634      0.000078
     -1.80410      1.37915      2.45169         0.000094     -0.000202     -0.000422
     -1.79139      1.15254      7.33848        -0.000113      0.000057      0.000437
     -0.94694      1.81758      4.89418        -0.000920     -0.000530      0.000022
     -0.77663      3.50674      6.93354        -0.000344     -0.000028     -0.000436
     -0.79733     -1.31439      7.78439        -0.000199     -0.000078     -0.000322
     -0.58366     -1.03197     11.87860        -0.000329     -0.000333      0.000307
     -0.07469     -4.37861      4.67855         0.003142      0.002028     -0.002105
      0.63912     -3.50142      7.70883         0.000102      0.000024     -0.000206
      0.78031      5.61995      6.63785        -0.000450      0.000119      0.000386
      0.75611      1.12491      2.93244        -0.000186     -0.000066      0.000556
      0.84950     -1.82513      9.80930        -0.000715     -0.000222      0.000027
      0.83790      1.40171      6.87245        -0.000279      0.000073     -0.000452
      1.41373     -4.96547      9.79958        -0.000544     -0.000128     -0.000135
      1.88334     -1.21357      7.46854        -0.000182      0.000199      0.000362
      1.81225     -0.40696      4.86747         0.000644     -0.000079      0.000156
     -2.12405      1.10502     12.19022         0.000069     -0.000011     -0.000089
      2.03567     -1.33030     12.14232        -0.000160     -0.000095     -0.000216
     -1.80994      5.86345      7.25565        -0.000486     -0.000254      0.000198
      3.34788      1.14907      3.33717        -0.000115     -0.000046     -0.000648
      3.64716      0.88797      6.64170        -0.000126     -0.000051      0.000414
      4.47147      3.40223      6.94142         0.000018     -0.000162      0.000172
     -4.66919     -1.82374      8.16501        -0.000456      0.000063      0.000027
     -1.93363     -0.22883      8.19254        -0.000351     -0.000345      0.000018
     -1.91771     -0.27725     11.34639        -0.000396     -0.000373      0.000261
     -0.72015      5.03975      6.38909        -0.000672      0.000124     -0.000022
     -0.61232      1.92905      6.48468        -0.000770     -0.000106     -0.000167
     -0.57270      1.96428      3.31736        -0.000626     -0.000325      0.000305
      0.66960     -1.93160      8.20148        -0.000501     -0.000080     -0.000065
      0.70270     -1.92918     11.41277        -0.000514     -0.000299      0.000116
      0.81387     -5.01061      8.29777        -0.000254     -0.000026     -0.000510
      2.01677      0.22544      3.39346        -0.000078     -0.000118      0.000068
      4.87092      1.87533      6.46757        -0.000237     -0.000212     -0.000046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90720411 eV

  ML energy  without entropy=     -320.90720411  ML energy(sigma->0) =     -320.90720411

      MLFF:  cpu time      0.0160: real time      0.0162
     LOOP+:  cpu time      0.0160: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.09227195 E(eV): -.32090720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2289  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32356   -14.08861   -14.08155     0.76314    -0.46860    -0.85108
  in kB     -28.52291   -28.05505   -28.04100     1.51967    -0.93313    -1.69478
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.523     -28.055     -28.041       1.520      -0.933      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07181      0.22550      6.51848        -0.000217      0.000124      0.000340
      0.94205     -3.86973      4.81920         0.002525      0.000786     -0.000602
      2.13165     -3.17275      4.93104         0.002559      0.000445      0.000891
      1.89647     -2.01888      4.89306         0.000574      0.000131      0.000049
     -1.21350      3.44837      8.95199         0.000964      0.000048      0.000505
      2.58964     -3.40512      5.90547         0.000251      0.000225      0.000427
     -1.13547      5.15170      4.82934        -0.000252      0.000604     -0.000014
     -4.24796     -3.35867      7.82690        -0.000347     -0.000103      0.000532
     -3.40715     -0.83843      7.89875        -0.000152     -0.000164     -0.000233
     -1.78980      0.17098      9.77870        -0.000075     -0.000629      0.000078
     -1.80409      1.37913      2.45163         0.000093     -0.000201     -0.000416
     -1.79141      1.15255      7.33854        -0.000109      0.000055      0.000433
     -0.94707      1.81752      4.89418        -0.000906     -0.000526      0.000022
     -0.77666      3.50674      6.93349        -0.000344     -0.000027     -0.000432
     -0.79736     -1.31440      7.78433        -0.000194     -0.000077     -0.000315
     -0.58371     -1.03202     11.87865        -0.000325     -0.000329      0.000301
     -0.07422     -4.37834      4.67826         0.003090      0.002003     -0.002074
      0.63912     -3.50142      7.70881         0.000104      0.000024     -0.000203
      0.78024      5.61998      6.63788        -0.000443      0.000113      0.000387
      0.75608      1.12489      2.93252        -0.000183     -0.000063      0.000546
      0.84938     -1.82516      9.80931        -0.000700     -0.000219      0.000027
      0.83785      1.40171      6.87238        -0.000274      0.000075     -0.000444
      1.41365     -4.96548      9.79956        -0.000535     -0.000127     -0.000132
      1.88332     -1.21354      7.46860        -0.000179      0.000197      0.000355
      1.81235     -0.40698      4.86749         0.000634     -0.000075      0.000152
     -2.12405      1.10503     12.19021         0.000069     -0.000012     -0.000088
      2.03565     -1.33032     12.14228        -0.000159     -0.000093     -0.000211
     -1.81001      5.86341      7.25568        -0.000479     -0.000249      0.000196
      3.34786      1.14906      3.33708        -0.000113     -0.000044     -0.000640
      3.64715      0.88796      6.64176        -0.000123     -0.000048      0.000407
      4.47146      3.40221      6.94144         0.000020     -0.000160      0.000170
     -4.66923     -1.82374      8.16501        -0.000449      0.000063      0.000027
     -1.93366     -0.22885      8.19254        -0.000345     -0.000343      0.000017
     -1.91773     -0.27727     11.34641        -0.000392     -0.000372      0.000259
     -0.72020      5.03975      6.38908        -0.000664      0.000122     -0.000019
     -0.61238      1.92904      6.48467        -0.000759     -0.000106     -0.000164
     -0.57275      1.96426      3.31738        -0.000617     -0.000323      0.000301
      0.66955     -1.93161      8.20148        -0.000489     -0.000078     -0.000064
      0.70265     -1.92920     11.41278        -0.000504     -0.000294      0.000113
      0.81385     -5.01061      8.29773        -0.000248     -0.000026     -0.000503
      2.01676      0.22543      3.39346        -0.000076     -0.000113      0.000068
      4.87089      1.87531      6.46757        -0.000233     -0.000210     -0.000046
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90721249 eV

  ML energy  without entropy=     -320.90721249  ML energy(sigma->0) =     -320.90721249

      MLFF:  cpu time      0.0145: real time      0.0163
     LOOP+:  cpu time      0.0145: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.09378603 E(eV): -.32090721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2290  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32300   -14.08827   -14.08204     0.76357    -0.46828    -0.85113
  in kB     -28.52179   -28.05438   -28.04197     1.52052    -0.93250    -1.69488
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.521     -28.054     -28.042       1.521      -0.933      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07180      0.22550      6.51851        -0.000215      0.000124      0.000335
      0.94256     -3.86959      4.81909         0.002487      0.000779     -0.000594
      2.13217     -3.17268      4.93122         0.002517      0.000440      0.000877
      1.89692     -2.01880      4.89311         0.000566      0.000130      0.000048
     -1.21273      3.44841      8.95238         0.000948      0.000048      0.000498
      2.58987     -3.40496      5.90580         0.000246      0.000222      0.000420
     -1.13552      5.15176      4.82934        -0.000243      0.000601     -0.000014
     -4.24800     -3.35868      7.82697        -0.000346     -0.000102      0.000526
     -3.40718     -0.83844      7.89874        -0.000149     -0.000164     -0.000236
     -1.78979      0.17091      9.77871        -0.000080     -0.000624      0.000077
     -1.80408      1.37912      2.45158         0.000091     -0.000201     -0.000410
     -1.79144      1.15257      7.33859        -0.000106      0.000052      0.000428
     -0.94720      1.81746      4.89418        -0.000892     -0.000523      0.000021
     -0.77669      3.50674      6.93344        -0.000344     -0.000028     -0.000428
     -0.79739     -1.31440      7.78428        -0.000190     -0.000077     -0.000309
     -0.58376     -1.03206     11.87870        -0.000320     -0.000326      0.000294
     -0.07375     -4.37807      4.67797         0.003036      0.001977     -0.002044
      0.63912     -3.50142      7.70878         0.000106      0.000023     -0.000200
      0.78018      5.62001      6.63791        -0.000435      0.000108      0.000389
      0.75605      1.12487      2.93260        -0.000179     -0.000059      0.000535
      0.84927     -1.82519      9.80931        -0.000685     -0.000216      0.000027
      0.83781      1.40171      6.87232        -0.000269      0.000078     -0.000436
      1.41357     -4.96550      9.79954        -0.000525     -0.000127     -0.000130
      1.88329     -1.21352      7.46865        -0.000176      0.000195      0.000349
      1.81244     -0.40701      4.86751         0.000623     -0.000072      0.000148
     -2.12404      1.10503     12.19020         0.000068     -0.000014     -0.000086
      2.03563     -1.33033     12.14225        -0.000157     -0.000090     -0.000206
     -1.81008      5.86337      7.25570        -0.000473     -0.000245      0.000194
      3.34784      1.14905      3.33700        -0.000110     -0.000042     -0.000631
      3.64713      0.88795      6.64182        -0.000119     -0.000045      0.000400
      4.47145      3.40219      6.94147         0.000023     -0.000158      0.000167
     -4.66926     -1.82373      8.16502        -0.000442      0.000064      0.000026
     -1.93369     -0.22887      8.19254        -0.000340     -0.000341      0.000017
     -1.91776     -0.27730     11.34642        -0.000388     -0.000371      0.000257
     -0.72025      5.03976      6.38908        -0.000655      0.000120     -0.000016
     -0.61244      1.92904      6.48465        -0.000748     -0.000106     -0.000161
     -0.57280      1.96424      3.31740        -0.000608     -0.000321      0.000297
      0.66950     -1.93161      8.20147        -0.000477     -0.000077     -0.000062
      0.70260     -1.92922     11.41279        -0.000494     -0.000290      0.000111
      0.81382     -5.01061      8.29769        -0.000242     -0.000027     -0.000496
      2.01676      0.22541      3.39347        -0.000074     -0.000109      0.000067
      4.87087      1.87530      6.46757        -0.000230     -0.000209     -0.000046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90722074 eV

  ML energy  without entropy=     -320.90722074  ML energy(sigma->0) =     -320.90722074

      MLFF:  cpu time      0.0190: real time      0.0192
     LOOP+:  cpu time      0.0190: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.09529988 E(eV): -.32090722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2291  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32243   -14.08794   -14.08252     0.76400    -0.46797    -0.85118
  in kB     -28.52066   -28.05371   -28.04293     1.52137    -0.93187    -1.69498
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.520     -28.054     -28.043       1.521      -0.932      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07178      0.22550      6.51854        -0.000213      0.000125      0.000329
      0.94308     -3.86946      4.81898         0.002450      0.000773     -0.000586
      2.13269     -3.17261      4.93140         0.002474      0.000436      0.000863
      1.89738     -2.01871      4.89316         0.000557      0.000128      0.000046
     -1.21196      3.44844      8.95276         0.000933      0.000047      0.000491
      2.59009     -3.40481      5.90614         0.000241      0.000220      0.000413
     -1.13558      5.15183      4.82933        -0.000235      0.000597     -0.000013
     -4.24803     -3.35869      7.82704        -0.000345     -0.000102      0.000520
     -3.40721     -0.83846      7.89872        -0.000145     -0.000165     -0.000239
     -1.78978      0.17084      9.77872        -0.000085     -0.000618      0.000076
     -1.80407      1.37910      2.45152         0.000089     -0.000200     -0.000404
     -1.79146      1.15258      7.33865        -0.000103      0.000049      0.000423
     -0.94733      1.81741      4.89419        -0.000878     -0.000519      0.000020
     -0.77672      3.50674      6.93339        -0.000344     -0.000028     -0.000424
     -0.79743     -1.31441      7.78423        -0.000185     -0.000077     -0.000302
     -0.58381     -1.03210     11.87875        -0.000315     -0.000323      0.000287
     -0.07328     -4.37780      4.67767         0.002982      0.001951     -0.002015
      0.63912     -3.50142      7.70875         0.000108      0.000023     -0.000197
      0.78011      5.62004      6.63794        -0.000427      0.000103      0.000391
      0.75602      1.12486      2.93269        -0.000176     -0.000056      0.000525
      0.84915     -1.82522      9.80931        -0.000670     -0.000213      0.000026
      0.83777      1.40171      6.87225        -0.000264      0.000080     -0.000427
      1.41348     -4.96551      9.79952        -0.000516     -0.000126     -0.000128
      1.88326     -1.21350      7.46870        -0.000172      0.000193      0.000343
      1.81253     -0.40703      4.86754         0.000613     -0.000068      0.000144
     -2.12403      1.10503     12.19019         0.000067     -0.000015     -0.000085
      2.03561     -1.33035     12.14221        -0.000156     -0.000088     -0.000201
     -1.81015      5.86333      7.25573        -0.000466     -0.000240      0.000192
      3.34782      1.14904      3.33691        -0.000108     -0.000040     -0.000623
      3.64711      0.88794      6.64188        -0.000114     -0.000041      0.000393
      4.47144      3.40217      6.94149         0.000025     -0.000156      0.000165
     -4.66930     -1.82373      8.16502        -0.000435      0.000064      0.000026
     -1.93372     -0.22889      8.19254        -0.000335     -0.000340      0.000016
     -1.91779     -0.27732     11.34644        -0.000384     -0.000370      0.000255
     -0.72031      5.03977      6.38907        -0.000647      0.000119     -0.000014
     -0.61250      1.92903      6.48464        -0.000737     -0.000105     -0.000158
     -0.57285      1.96422      3.31743        -0.000600     -0.000318      0.000293
      0.66945     -1.93162      8.20146        -0.000466     -0.000076     -0.000061
      0.70256     -1.92924     11.41280        -0.000484     -0.000285      0.000109
      0.81379     -5.01062      8.29765        -0.000236     -0.000027     -0.000490
      2.01675      0.22539      3.39348        -0.000072     -0.000104      0.000065
      4.87084      1.87528      6.46756        -0.000227     -0.000208     -0.000046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90722887 eV

  ML energy  without entropy=     -320.90722887  ML energy(sigma->0) =     -320.90722887

      MLFF:  cpu time      0.0133: real time      0.0222
     LOOP+:  cpu time      0.0133: real time      0.0222

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.09681352 E(eV): -.32090723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2292  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32186   -14.08760   -14.08300     0.76443    -0.46765    -0.85123
  in kB     -28.51953   -28.05303   -28.04388     1.52222    -0.93125    -1.69508
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.519     -28.053     -28.044       1.522      -0.931      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07176      0.22551      6.51857        -0.000211      0.000126      0.000324
      0.94359     -3.86933      4.81888         0.002410      0.000765     -0.000577
      2.13321     -3.17253      4.93158         0.002431      0.000432      0.000849
      1.89784     -2.01863      4.89321         0.000548      0.000126      0.000045
     -1.21120      3.44848      8.95315         0.000918      0.000047      0.000483
      2.59032     -3.40465      5.90648         0.000236      0.000218      0.000407
     -1.13563      5.15189      4.82933        -0.000227      0.000594     -0.000013
     -4.24807     -3.35870      7.82710        -0.000343     -0.000101      0.000514
     -3.40724     -0.83847      7.89871        -0.000141     -0.000166     -0.000241
     -1.78977      0.17076      9.77873        -0.000091     -0.000613      0.000075
     -1.80406      1.37908      2.45146         0.000087     -0.000199     -0.000398
     -1.79148      1.15259      7.33870        -0.000100      0.000047      0.000419
     -0.94746      1.81735      4.89419        -0.000865     -0.000515      0.000018
     -0.77675      3.50673      6.93334        -0.000344     -0.000029     -0.000419
     -0.79746     -1.31442      7.78418        -0.000180     -0.000077     -0.000296
     -0.58386     -1.03214     11.87880        -0.000310     -0.000319      0.000281
     -0.07281     -4.37754      4.67738         0.002932      0.001926     -0.001985
      0.63912     -3.50141      7.70872         0.000110      0.000022     -0.000194
      0.78005      5.62007      6.63797        -0.000419      0.000099      0.000392
      0.75599      1.12484      2.93277        -0.000172     -0.000053      0.000514
      0.84904     -1.82525      9.80932        -0.000655     -0.000210      0.000026
      0.83772      1.40171      6.87219        -0.000259      0.000082     -0.000419
      1.41340     -4.96553      9.79951        -0.000506     -0.000125     -0.000126
      1.88323     -1.21348      7.46876        -0.000169      0.000192      0.000336
      1.81263     -0.40705      4.86756         0.000602     -0.000065      0.000140
     -2.12403      1.10504     12.19017         0.000067     -0.000017     -0.000083
      2.03559     -1.33037     12.14217        -0.000154     -0.000085     -0.000196
     -1.81021      5.86329      7.25575        -0.000460     -0.000236      0.000189
      3.34780      1.14903      3.33682        -0.000106     -0.000039     -0.000614
      3.64709      0.88793      6.64194        -0.000110     -0.000038      0.000386
      4.47144      3.40215      6.94151         0.000027     -0.000154      0.000162
     -4.66934     -1.82373      8.16502        -0.000428      0.000065      0.000025
     -1.93375     -0.22891      8.19255        -0.000330     -0.000338      0.000016
     -1.91782     -0.27734     11.34646        -0.000381     -0.000369      0.000254
     -0.72036      5.03978      6.38906        -0.000638      0.000117     -0.000011
     -0.61256      1.92902      6.48463        -0.000726     -0.000105     -0.000155
     -0.57290      1.96420      3.31745        -0.000592     -0.000316      0.000290
      0.66940     -1.93163      8.20146        -0.000454     -0.000075     -0.000059
      0.70251     -1.92926     11.41281        -0.000474     -0.000280      0.000106
      0.81376     -5.01062      8.29761        -0.000229     -0.000027     -0.000483
      2.01674      0.22538      3.39348        -0.000070     -0.000099      0.000064
      4.87082      1.87527      6.46756        -0.000224     -0.000207     -0.000046
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90723686 eV

  ML energy  without entropy=     -320.90723686  ML energy(sigma->0) =     -320.90723686

      MLFF:  cpu time      0.0106: real time      0.0130
     LOOP+:  cpu time      0.0106: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.09832695 E(eV): -.32090724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2293  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32128   -14.08726   -14.08348     0.76485    -0.46734    -0.85128
  in kB     -28.51838   -28.05236   -28.04483     1.52308    -0.93062    -1.69517
  external pressure =      -28.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.21 kB
  Total+kin.   -28.518     -28.052     -28.045       1.523      -0.931      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07174      0.22551      6.51860        -0.000208      0.000126      0.000318
      0.94410     -3.86919      4.81877         0.002366      0.000755     -0.000570
      2.13372     -3.17246      4.93176         0.002389      0.000428      0.000834
      1.89830     -2.01854      4.89325         0.000539      0.000124      0.000044
     -1.21043      3.44851      8.95353         0.000903      0.000046      0.000476
      2.59055     -3.40449      5.90682         0.000231      0.000215      0.000400
     -1.13568      5.15196      4.82932        -0.000219      0.000590     -0.000012
     -4.24810     -3.35872      7.82717        -0.000342     -0.000100      0.000507
     -3.40727     -0.83848      7.89870        -0.000137     -0.000166     -0.000244
     -1.78976      0.17069      9.77874        -0.000096     -0.000608      0.000074
     -1.80405      1.37906      2.45140         0.000086     -0.000198     -0.000392
     -1.79150      1.15261      7.33876        -0.000097      0.000044      0.000414
     -0.94759      1.81729      4.89419        -0.000851     -0.000511      0.000017
     -0.77678      3.50673      6.93328        -0.000344     -0.000030     -0.000415
     -0.79750     -1.31442      7.78413        -0.000175     -0.000077     -0.000289
     -0.58391     -1.03218     11.87884        -0.000305     -0.000316      0.000275
     -0.07234     -4.37727      4.67708         0.002885      0.001903     -0.001954
      0.63912     -3.50141      7.70869         0.000112      0.000022     -0.000191
      0.77998      5.62010      6.63800        -0.000412      0.000094      0.000393
      0.75596      1.12482      2.93285        -0.000168     -0.000050      0.000504
      0.84892     -1.82528      9.80932        -0.000640     -0.000207      0.000025
      0.83768      1.40171      6.87212        -0.000254      0.000084     -0.000410
      1.41332     -4.96554      9.79949        -0.000496     -0.000124     -0.000125
      1.88320     -1.21345      7.46881        -0.000166      0.000190      0.000330
      1.81272     -0.40707      4.86758         0.000592     -0.000062      0.000137
     -2.12402      1.10504     12.19016         0.000066     -0.000018     -0.000081
      2.03557     -1.33039     12.14214        -0.000153     -0.000083     -0.000191
     -1.81028      5.86325      7.25578        -0.000453     -0.000231      0.000187
      3.34778      1.14901      3.33673        -0.000104     -0.000037     -0.000606
      3.64707      0.88792      6.64200        -0.000107     -0.000035      0.000379
      4.47143      3.40213      6.94154         0.000030     -0.000152      0.000160
     -4.66938     -1.82373      8.16502        -0.000421      0.000065      0.000024
     -1.93378     -0.22893      8.19255        -0.000325     -0.000336      0.000015
     -1.91785     -0.27736     11.34647        -0.000378     -0.000369      0.000252
     -0.72041      5.03979      6.38906        -0.000629      0.000116     -0.000009
     -0.61263      1.92902      6.48461        -0.000715     -0.000104     -0.000153
     -0.57294      1.96418      3.31747        -0.000584     -0.000313      0.000286
      0.66935     -1.93163      8.20145        -0.000443     -0.000074     -0.000057
      0.70246     -1.92929     11.41282        -0.000464     -0.000276      0.000104
      0.81374     -5.01062      8.29757        -0.000223     -0.000028     -0.000477
      2.01673      0.22536      3.39349        -0.000068     -0.000094      0.000062
      4.87079      1.87525      6.46756        -0.000221     -0.000205     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90724473 eV

  ML energy  without entropy=     -320.90724473  ML energy(sigma->0) =     -320.90724473

      MLFF:  cpu time      0.0113: real time      0.0120
     LOOP+:  cpu time      0.0113: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.09984016 E(eV): -.32090724E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2294  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32071   -14.08692   -14.08395     0.76528    -0.46702    -0.85132
  in kB     -28.51723   -28.05168   -28.04578     1.52393    -0.93000    -1.69526
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.517     -28.052     -28.046       1.524      -0.930      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07172      0.22551      6.51863        -0.000205      0.000127      0.000313
      0.94461     -3.86906      4.81866         0.002322      0.000745     -0.000562
      2.13424     -3.17239      4.93194         0.002348      0.000424      0.000820
      1.89876     -2.01845      4.89330         0.000530      0.000123      0.000042
     -1.20967      3.44855      8.95392         0.000888      0.000045      0.000469
      2.59077     -3.40434      5.90716         0.000227      0.000213      0.000394
     -1.13573      5.15202      4.82932        -0.000211      0.000587     -0.000012
     -4.24814     -3.35873      7.82724        -0.000340     -0.000099      0.000501
     -3.40730     -0.83849      7.89869        -0.000133     -0.000167     -0.000246
     -1.78975      0.17061      9.77875        -0.000101     -0.000602      0.000073
     -1.80404      1.37904      2.45134         0.000084     -0.000197     -0.000386
     -1.79152      1.15262      7.33882        -0.000094      0.000042      0.000410
     -0.94773      1.81723      4.89419        -0.000837     -0.000507      0.000016
     -0.77681      3.50673      6.93323        -0.000343     -0.000031     -0.000411
     -0.79753     -1.31443      7.78408        -0.000171     -0.000077     -0.000283
     -0.58395     -1.03222     11.87889        -0.000300     -0.000313      0.000268
     -0.07187     -4.37700      4.67679         0.002839      0.001880     -0.001924
      0.63912     -3.50141      7.70867         0.000113      0.000022     -0.000188
      0.77992      5.62012      6.63804        -0.000404      0.000089      0.000395
      0.75593      1.12481      2.93293        -0.000163     -0.000047      0.000494
      0.84881     -1.82530      9.80932        -0.000626     -0.000204      0.000025
      0.83764      1.40170      6.87206        -0.000249      0.000086     -0.000402
      1.41324     -4.96556      9.79947        -0.000487     -0.000123     -0.000124
      1.88317     -1.21343      7.46887        -0.000162      0.000188      0.000323
      1.81281     -0.40709      4.86760         0.000581     -0.000059      0.000135
     -2.12401      1.10505     12.19015         0.000065     -0.000019     -0.000080
      2.03554     -1.33041     12.14210        -0.000151     -0.000080     -0.000186
     -1.81035      5.86322      7.25580        -0.000447     -0.000227      0.000185
      3.34777      1.14900      3.33664        -0.000102     -0.000035     -0.000597
      3.64706      0.88791      6.64206        -0.000105     -0.000033      0.000373
      4.47142      3.40210      6.94156         0.000032     -0.000150      0.000157
     -4.66941     -1.82372      8.16502        -0.000414      0.000065      0.000024
     -1.93381     -0.22895      8.19255        -0.000321     -0.000334      0.000014
     -1.91788     -0.27738     11.34649        -0.000376     -0.000368      0.000250
     -0.72047      5.03980      6.38905        -0.000620      0.000115     -0.000006
     -0.61269      1.92901      6.48460        -0.000705     -0.000103     -0.000150
     -0.57299      1.96416      3.31749        -0.000576     -0.000311      0.000283
      0.66930     -1.93164      8.20144        -0.000432     -0.000073     -0.000055
      0.70242     -1.92931     11.41283        -0.000454     -0.000271      0.000102
      0.81371     -5.01062      8.29753        -0.000217     -0.000028     -0.000470
      2.01672      0.22535      3.39350        -0.000067     -0.000089      0.000060
      4.87077      1.87524      6.46756        -0.000217     -0.000204     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90725247 eV

  ML energy  without entropy=     -320.90725247  ML energy(sigma->0) =     -320.90725247

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.10135316 E(eV): -.32090725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2295  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32012   -14.08657   -14.08442     0.76571    -0.46671    -0.85137
  in kB     -28.51606   -28.05099   -28.04671     1.52479    -0.92938    -1.69535
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.516     -28.051     -28.047       1.525      -0.929      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07171      0.22552      6.51866        -0.000201      0.000128      0.000307
      0.94513     -3.86893      4.81855         0.002279      0.000735     -0.000554
      2.13476     -3.17231      4.93212         0.002307      0.000419      0.000805
      1.89922     -2.01837      4.89335         0.000521      0.000121      0.000041
     -1.20890      3.44858      8.95430         0.000873      0.000045      0.000462
      2.59100     -3.40418      5.90750         0.000222      0.000211      0.000388
     -1.13578      5.15209      4.82932        -0.000203      0.000583     -0.000011
     -4.24818     -3.35874      7.82731        -0.000339     -0.000097      0.000494
     -3.40732     -0.83851      7.89868        -0.000130     -0.000167     -0.000248
     -1.78974      0.17054      9.77876        -0.000106     -0.000597      0.000072
     -1.80403      1.37902      2.45129         0.000082     -0.000197     -0.000380
     -1.79155      1.15263      7.33888        -0.000090      0.000040      0.000405
     -0.94786      1.81717      4.89419        -0.000824     -0.000504      0.000016
     -0.77684      3.50673      6.93318        -0.000343     -0.000032     -0.000406
     -0.79757     -1.31444      7.78402        -0.000166     -0.000077     -0.000276
     -0.58400     -1.03227     11.87894        -0.000295     -0.000309      0.000262
     -0.07140     -4.37673      4.67649         0.002791      0.001856     -0.001894
      0.63912     -3.50140      7.70864         0.000115      0.000022     -0.000185
      0.77985      5.62015      6.63807        -0.000397      0.000084      0.000396
      0.75590      1.12479      2.93302        -0.000159     -0.000045      0.000483
      0.84869     -1.82533      9.80933        -0.000611     -0.000201      0.000024
      0.83759      1.40170      6.87199        -0.000244      0.000088     -0.000393
      1.41316     -4.96558      9.79945        -0.000477     -0.000122     -0.000122
      1.88315     -1.21341      7.46892        -0.000158      0.000187      0.000316
      1.81291     -0.40711      4.86763         0.000571     -0.000056      0.000132
     -2.12401      1.10505     12.19013         0.000064     -0.000020     -0.000078
      2.03552     -1.33043     12.14207        -0.000150     -0.000077     -0.000181
     -1.81042      5.86318      7.25583        -0.000440     -0.000223      0.000182
      3.34775      1.14899      3.33655        -0.000100     -0.000033     -0.000589
      3.64704      0.88791      6.64212        -0.000104     -0.000032      0.000366
      4.47141      3.40208      6.94158         0.000034     -0.000147      0.000155
     -4.66945     -1.82372      8.16503        -0.000406      0.000065      0.000023
     -1.93383     -0.22897      8.19255        -0.000316     -0.000333      0.000014
     -1.91791     -0.27740     11.34651        -0.000373     -0.000367      0.000248
     -0.72052      5.03981      6.38904        -0.000610      0.000114     -0.000004
     -0.61275      1.92900      6.48458        -0.000694     -0.000102     -0.000148
     -0.57304      1.96414      3.31752        -0.000568     -0.000308      0.000279
      0.66925     -1.93165      8.20144        -0.000421     -0.000072     -0.000053
      0.70237     -1.92933     11.41284        -0.000444     -0.000267      0.000100
      0.81369     -5.01062      8.29749        -0.000211     -0.000029     -0.000463
      2.01671      0.22533      3.39350        -0.000065     -0.000084      0.000057
      4.87074      1.87522      6.46755        -0.000212     -0.000201     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90726008 eV

  ML energy  without entropy=     -320.90726008  ML energy(sigma->0) =     -320.90726008

      MLFF:  cpu time      0.0102: real time      0.0162
     LOOP+:  cpu time      0.0102: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.10286595 E(eV): -.32090726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2296  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31952   -14.08622   -14.08489     0.76615    -0.46640    -0.85141
  in kB     -28.51486   -28.05030   -28.04765     1.52566    -0.92876    -1.69544
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.515     -28.050     -28.048       1.526      -0.929      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07169      0.22552      6.51869        -0.000197      0.000129      0.000301
      0.94564     -3.86879      4.81844         0.002240      0.000728     -0.000546
      2.13528     -3.17224      4.93230         0.002266      0.000415      0.000791
      1.89968     -2.01828      4.89340         0.000512      0.000120      0.000040
     -1.20813      3.44862      8.95469         0.000858      0.000044      0.000455
      2.59122     -3.40403      5.90783         0.000217      0.000208      0.000382
     -1.13583      5.15215      4.82931        -0.000195      0.000580     -0.000010
     -4.24821     -3.35875      7.82737        -0.000337     -0.000096      0.000488
     -3.40735     -0.83852      7.89866        -0.000126     -0.000167     -0.000250
     -1.78974      0.17046      9.77877        -0.000111     -0.000591      0.000072
     -1.80402      1.37900      2.45123         0.000081     -0.000195     -0.000373
     -1.79157      1.15265      7.33893        -0.000087      0.000038      0.000400
     -0.94799      1.81711      4.89420        -0.000810     -0.000500      0.000016
     -0.77687      3.50673      6.93313        -0.000343     -0.000032     -0.000402
     -0.79760     -1.31444      7.78397        -0.000161     -0.000077     -0.000269
     -0.58405     -1.03231     11.87899        -0.000290     -0.000306      0.000256
     -0.07093     -4.37646      4.67620         0.002741      0.001831     -0.001864
      0.63912     -3.50140      7.70861         0.000116      0.000022     -0.000182
      0.77979      5.62018      6.63810        -0.000391      0.000079      0.000397
      0.75587      1.12477      2.93310        -0.000155     -0.000042      0.000473
      0.84858     -1.82536      9.80933        -0.000596     -0.000198      0.000023
      0.83755      1.40170      6.87193        -0.000239      0.000089     -0.000384
      1.41307     -4.96559      9.79943        -0.000468     -0.000121     -0.000121
      1.88312     -1.21339      7.46897        -0.000155      0.000185      0.000310
      1.81300     -0.40713      4.86765         0.000560     -0.000052      0.000130
     -2.12400      1.10506     12.19012         0.000064     -0.000022     -0.000077
      2.03550     -1.33045     12.14203        -0.000148     -0.000075     -0.000176
     -1.81049      5.86314      7.25585        -0.000434     -0.000219      0.000180
      3.34773      1.14898      3.33646        -0.000098     -0.000031     -0.000580
      3.64702      0.88790      6.64218        -0.000104     -0.000031      0.000359
      4.47140      3.40206      6.94161         0.000036     -0.000144      0.000152
     -4.66949     -1.82372      8.16503        -0.000399      0.000065      0.000022
     -1.93386     -0.22899      8.19255        -0.000312     -0.000332      0.000013
     -1.91793     -0.27742     11.34653        -0.000370     -0.000366      0.000246
     -0.72058      5.03982      6.38904        -0.000600      0.000112     -0.000001
     -0.61281      1.92900      6.48457        -0.000684     -0.000102     -0.000146
     -0.57309      1.96412      3.31754        -0.000561     -0.000306      0.000275
      0.66921     -1.93165      8.20143        -0.000411     -0.000071     -0.000051
      0.70232     -1.92935     11.41285        -0.000434     -0.000263      0.000098
      0.81366     -5.01062      8.29745        -0.000205     -0.000029     -0.000455
      2.01671      0.22531      3.39351        -0.000064     -0.000078      0.000055
      4.87072      1.87521      6.46755        -0.000207     -0.000199     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90726757 eV

  ML energy  without entropy=     -320.90726757  ML energy(sigma->0) =     -320.90726757

      MLFF:  cpu time      0.0103: real time      0.0154
     LOOP+:  cpu time      0.0103: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.10437852 E(eV): -.32090727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2297  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31890   -14.08587   -14.08536     0.76659    -0.46609    -0.85145
  in kB     -28.51364   -28.04959   -28.04858     1.52654    -0.92814    -1.69552
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.513     -28.050     -28.048       1.527      -0.928      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07167      0.22552      6.51872        -0.000193      0.000131      0.000296
      0.94615     -3.86866      4.81833         0.002204      0.000721     -0.000537
      2.13579     -3.17217      4.93248         0.002226      0.000410      0.000777
      1.90014     -2.01819      4.89345         0.000503      0.000118      0.000039
     -1.20737      3.44865      8.95508         0.000843      0.000043      0.000448
      2.59144     -3.40387      5.90817         0.000212      0.000206      0.000375
     -1.13588      5.15222      4.82931        -0.000187      0.000576     -0.000009
     -4.24825     -3.35877      7.82744        -0.000335     -0.000094      0.000482
     -3.40738     -0.83853      7.89865        -0.000122     -0.000168     -0.000253
     -1.78973      0.17038      9.77878        -0.000116     -0.000586      0.000071
     -1.80401      1.37898      2.45117         0.000080     -0.000194     -0.000367
     -1.79159      1.15266      7.33899        -0.000084      0.000036      0.000395
     -0.94812      1.81705      4.89420        -0.000797     -0.000495      0.000016
     -0.77690      3.50672      6.93307        -0.000343     -0.000033     -0.000397
     -0.79763     -1.31445      7.78392        -0.000157     -0.000076     -0.000263
     -0.58410     -1.03235     11.87904        -0.000284     -0.000302      0.000250
     -0.07046     -4.37619      4.67591         0.002688      0.001804     -0.001835
      0.63913     -3.50140      7.70858         0.000118      0.000022     -0.000178
      0.77972      5.62021      6.63813        -0.000385      0.000074      0.000398
      0.75584      1.12476      2.93318        -0.000151     -0.000040      0.000463
      0.84846     -1.82539      9.80933        -0.000582     -0.000195      0.000022
      0.83751      1.40170      6.87186        -0.000233      0.000091     -0.000376
      1.41299     -4.96561      9.79942        -0.000458     -0.000121     -0.000120
      1.88309     -1.21336      7.46903        -0.000151      0.000184      0.000303
      1.81309     -0.40715      4.86767         0.000550     -0.000049      0.000129
     -2.12399      1.10506     12.19011         0.000063     -0.000023     -0.000076
      2.03548     -1.33046     12.14200        -0.000147     -0.000072     -0.000171
     -1.81056      5.86310      7.25588        -0.000428     -0.000215      0.000177
      3.34771      1.14897      3.33638        -0.000096     -0.000029     -0.000571
      3.64700      0.88789      6.64224        -0.000104     -0.000031      0.000353
      4.47140      3.40204      6.94163         0.000037     -0.000141      0.000150
     -4.66953     -1.82371      8.16503        -0.000392      0.000065      0.000021
     -1.93389     -0.22901      8.19256        -0.000307     -0.000331      0.000012
     -1.91796     -0.27744     11.34654        -0.000366     -0.000365      0.000244
     -0.72063      5.03982      6.38903        -0.000590      0.000111      0.000001
     -0.61287      1.92899      6.48456        -0.000674     -0.000101     -0.000144
     -0.57314      1.96410      3.31756        -0.000553     -0.000304      0.000270
      0.66916     -1.93166      8.20143        -0.000400     -0.000071     -0.000049
      0.70228     -1.92938     11.41286        -0.000425     -0.000259      0.000096
      0.81363     -5.01062      8.29741        -0.000199     -0.000029     -0.000448
      2.01670      0.22530      3.39352        -0.000063     -0.000073      0.000052
      4.87070      1.87519      6.46755        -0.000201     -0.000195     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90727493 eV

  ML energy  without entropy=     -320.90727493  ML energy(sigma->0) =     -320.90727493

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.10589089 E(eV): -.32090727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2298  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31829   -14.08551   -14.08582     0.76704    -0.46578    -0.85150
  in kB     -28.51241   -28.04889   -28.04950     1.52743    -0.92753    -1.69561
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.512     -28.049     -28.049       1.528      -0.928      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07165      0.22553      6.51875        -0.000189      0.000132      0.000290
      0.94666     -3.86852      4.81822         0.002166      0.000714     -0.000528
      2.13631     -3.17209      4.93265         0.002186      0.000404      0.000764
      1.90059     -2.01810      4.89350         0.000493      0.000117      0.000038
     -1.20660      3.44868      8.95546         0.000828      0.000042      0.000441
      2.59167     -3.40371      5.90851         0.000206      0.000203      0.000368
     -1.13593      5.15229      4.82930        -0.000180      0.000572     -0.000008
     -4.24829     -3.35878      7.82751        -0.000333     -0.000093      0.000475
     -3.40741     -0.83855      7.89864        -0.000119     -0.000168     -0.000255
     -1.78972      0.17031      9.77879        -0.000121     -0.000580      0.000071
     -1.80400      1.37896      2.45111         0.000078     -0.000193     -0.000360
     -1.79161      1.15267      7.33905        -0.000080      0.000035      0.000389
     -0.94825      1.81699      4.89420        -0.000783     -0.000491      0.000017
     -0.77694      3.50672      6.93302        -0.000343     -0.000033     -0.000393
     -0.79767     -1.31446      7.78387        -0.000152     -0.000076     -0.000256
     -0.58415     -1.03239     11.87909        -0.000279     -0.000299      0.000244
     -0.06999     -4.37592      4.67561         0.002636      0.001778     -0.001805
      0.63913     -3.50139      7.70855         0.000119      0.000022     -0.000175
      0.77966      5.62024      6.63817        -0.000379      0.000069      0.000398
      0.75581      1.12474      2.93326        -0.000147     -0.000037      0.000452
      0.84835     -1.82542      9.80934        -0.000567     -0.000192      0.000022
      0.83746      1.40170      6.87180        -0.000228      0.000092     -0.000368
      1.41291     -4.96562      9.79940        -0.000449     -0.000120     -0.000118
      1.88306     -1.21334      7.46908        -0.000148      0.000182      0.000297
      1.81319     -0.40717      4.86769         0.000540     -0.000045      0.000127
     -2.12398      1.10506     12.19010         0.000063     -0.000024     -0.000075
      2.03546     -1.33048     12.14196        -0.000145     -0.000069     -0.000166
     -1.81063      5.86306      7.25590        -0.000421     -0.000211      0.000174
      3.34769      1.14895      3.33629        -0.000094     -0.000027     -0.000562
      3.64698      0.88788      6.64230        -0.000105     -0.000032      0.000346
      4.47139      3.40202      6.94165         0.000039     -0.000139      0.000147
     -4.66957     -1.82371      8.16503        -0.000385      0.000065      0.000020
     -1.93392     -0.22903      8.19256        -0.000302     -0.000329      0.000011
     -1.91799     -0.27747     11.34656        -0.000362     -0.000363      0.000242
     -0.72068      5.03983      6.38903        -0.000580      0.000110      0.000003
     -0.61293      1.92898      6.48454        -0.000663     -0.000101     -0.000142
     -0.57319      1.96407      3.31759        -0.000546     -0.000301      0.000266
      0.66911     -1.93166      8.20142        -0.000389     -0.000070     -0.000048
      0.70223     -1.92940     11.41287        -0.000415     -0.000255      0.000094
      0.81361     -5.01062      8.29737        -0.000193     -0.000029     -0.000441
      2.01669      0.22528      3.39352        -0.000062     -0.000068      0.000049
      4.87067      1.87518      6.46755        -0.000195     -0.000192     -0.000045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90728217 eV

  ML energy  without entropy=     -320.90728217  ML energy(sigma->0) =     -320.90728217

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.10740304 E(eV): -.32090728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2299  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31768   -14.08518   -14.08629     0.76751    -0.46546    -0.85155
  in kB     -28.51121   -28.04822   -28.05043     1.52836    -0.92689    -1.69572
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.511     -28.048     -28.050       1.528      -0.927      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07164      0.22553      6.51878        -0.000186      0.000133      0.000284
      0.94717     -3.86838      4.81811         0.002126      0.000705     -0.000520
      2.13682     -3.17202      4.93283         0.002142      0.000404      0.000747
      1.90105     -2.01802      4.89354         0.000484      0.000116      0.000037
     -1.20584      3.44872      8.95585         0.000814      0.000041      0.000434
      2.59189     -3.40355      5.90885         0.000201      0.000201      0.000361
     -1.13598      5.15235      4.82930        -0.000172      0.000568     -0.000007
     -4.24833     -3.35879      7.82758        -0.000331     -0.000092      0.000469
     -3.40743     -0.83856      7.89862        -0.000115     -0.000168     -0.000257
     -1.78971      0.17023      9.77879        -0.000126     -0.000574      0.000071
     -1.80398      1.37894      2.45105         0.000077     -0.000192     -0.000354
     -1.79163      1.15268      7.33910        -0.000077      0.000033      0.000384
     -0.94838      1.81693      4.89420        -0.000769     -0.000487      0.000018
     -0.77697      3.50672      6.93297        -0.000343     -0.000033     -0.000389
     -0.79770     -1.31446      7.78382        -0.000148     -0.000076     -0.000250
     -0.58420     -1.03243     11.87914        -0.000274     -0.000295      0.000238
     -0.06952     -4.37565      4.67531         0.002587      0.001752     -0.001775
      0.63913     -3.50139      7.70852         0.000121      0.000021     -0.000172
      0.77959      5.62027      6.63820        -0.000373      0.000063      0.000399
      0.75578      1.12472      2.93335        -0.000144     -0.000034      0.000442
      0.84824     -1.82545      9.80934        -0.000553     -0.000189      0.000022
      0.83742      1.40170      6.87173        -0.000223      0.000094     -0.000360
      1.41283     -4.96564      9.79938        -0.000440     -0.000119     -0.000117
      1.88303     -1.21332      7.46913        -0.000145      0.000180      0.000290
      1.81328     -0.40719      4.86771         0.000529     -0.000042      0.000125
     -2.12398      1.10507     12.19008         0.000062     -0.000026     -0.000074
      2.03544     -1.33050     12.14193        -0.000143     -0.000066     -0.000161
     -1.81069      5.86302      7.25593        -0.000415     -0.000207      0.000172
      3.34767      1.14894      3.33620        -0.000092     -0.000025     -0.000554
      3.64697      0.88787      6.64237        -0.000106     -0.000032      0.000340
      4.47138      3.40200      6.94168         0.000041     -0.000136      0.000144
     -4.66960     -1.82371      8.16504        -0.000378      0.000064      0.000019
     -1.93395     -0.22905      8.19256        -0.000298     -0.000328      0.000010
     -1.91802     -0.27749     11.34658        -0.000357     -0.000360      0.000239
     -0.72074      5.03984      6.38902        -0.000570      0.000108      0.000006
     -0.61299      1.92898      6.48453        -0.000652     -0.000100     -0.000140
     -0.57324      1.96405      3.31761        -0.000538     -0.000298      0.000261
      0.66906     -1.93167      8.20141        -0.000378     -0.000069     -0.000046
      0.70218     -1.92942     11.41287        -0.000406     -0.000251      0.000092
      0.81358     -5.01063      8.29733        -0.000187     -0.000029     -0.000433
      2.01668      0.22527      3.39353        -0.000060     -0.000064      0.000047
      4.87065      1.87516      6.46754        -0.000185     -0.000192     -0.000042
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90728928 eV

  ML energy  without entropy=     -320.90728928  ML energy(sigma->0) =     -320.90728928

      MLFF:  cpu time      0.0103: real time      0.0174
     LOOP+:  cpu time      0.0103: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.10891499 E(eV): -.32090729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2300  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31705   -14.08482   -14.08675     0.76796    -0.46516    -0.85159
  in kB     -28.50996   -28.04751   -28.05135     1.52925    -0.92628    -1.69580
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.510     -28.047     -28.051       1.529      -0.926      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07162      0.22553      6.51881        -0.000183      0.000135      0.000279
      0.94768     -3.86825      4.81800         0.002082      0.000695     -0.000512
      2.13734     -3.17194      4.93301         0.002103      0.000399      0.000734
      1.90151     -2.01793      4.89359         0.000475      0.000116      0.000036
     -1.20507      3.44875      8.95624         0.000799      0.000040      0.000426
      2.59211     -3.40339      5.90919         0.000196      0.000198      0.000354
     -1.13603      5.15242      4.82930        -0.000164      0.000564     -0.000006
     -4.24837     -3.35880      7.82765        -0.000329     -0.000091      0.000462
     -3.40746     -0.83857      7.89861        -0.000111     -0.000168     -0.000259
     -1.78971      0.17015      9.77880        -0.000131     -0.000568      0.000070
     -1.80397      1.37892      2.45099         0.000076     -0.000191     -0.000347
     -1.79165      1.15270      7.33916        -0.000074      0.000031      0.000379
     -0.94851      1.81687      4.89420        -0.000756     -0.000483      0.000018
     -0.77700      3.50672      6.93291        -0.000342     -0.000032     -0.000385
     -0.79773     -1.31447      7.78377        -0.000144     -0.000075     -0.000243
     -0.58425     -1.03248     11.87919        -0.000269     -0.000291      0.000232
     -0.06905     -4.37537      4.67502         0.002540      0.001728     -0.001744
      0.63914     -3.50139      7.70849         0.000122      0.000021     -0.000169
      0.77952      5.62029      6.63824        -0.000368      0.000058      0.000400
      0.75575      1.12471      2.93343        -0.000141     -0.000031      0.000432
      0.84812     -1.82548      9.80934        -0.000538     -0.000186      0.000022
      0.83738      1.40171      6.87167        -0.000219      0.000095     -0.000352
      1.41275     -4.96565      9.79936        -0.000431     -0.000118     -0.000115
      1.88301     -1.21329      7.46919        -0.000142      0.000177      0.000284
      1.81337     -0.40721      4.86774         0.000519     -0.000038      0.000123
     -2.12397      1.10507     12.19007         0.000062     -0.000028     -0.000073
      2.03541     -1.33052     12.14189        -0.000141     -0.000063     -0.000156
     -1.81076      5.86298      7.25595        -0.000408     -0.000203      0.000169
      3.34765      1.14893      3.33611        -0.000089     -0.000023     -0.000545
      3.64695      0.88786      6.64243        -0.000106     -0.000032      0.000333
      4.47137      3.40198      6.94170         0.000043     -0.000134      0.000141
     -4.66964     -1.82371      8.16504        -0.000371      0.000064      0.000019
     -1.93398     -0.22907      8.19256        -0.000293     -0.000327      0.000009
     -1.91805     -0.27751     11.34660        -0.000353     -0.000358      0.000236
     -0.72079      5.03985      6.38902        -0.000560      0.000106      0.000009
     -0.61305      1.92897      6.48452        -0.000641     -0.000100     -0.000138
     -0.57328      1.96403      3.31763        -0.000530     -0.000296      0.000256
      0.66901     -1.93168      8.20141        -0.000367     -0.000067     -0.000046
      0.70214     -1.92944     11.41288        -0.000396     -0.000247      0.000089
      0.81355     -5.01063      8.29729        -0.000181     -0.000029     -0.000426
      2.01667      0.22525      3.39354        -0.000059     -0.000060      0.000044
      4.87062      1.87515      6.46754        -0.000179     -0.000189     -0.000042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90729626 eV

  ML energy  without entropy=     -320.90729626  ML energy(sigma->0) =     -320.90729626

      MLFF:  cpu time      0.0105: real time      0.0145
     LOOP+:  cpu time      0.0105: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.11042672 E(eV): -.32090730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2301  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31641   -14.08446   -14.08721     0.76841    -0.46485    -0.85163
  in kB     -28.50868   -28.04679   -28.05225     1.53015    -0.92567    -1.69587
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.508     -28.047     -28.052       1.530      -0.926      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07160      0.22554      6.51884        -0.000180      0.000136      0.000273
      0.94819     -3.86811      4.81789         0.002038      0.000684     -0.000504
      2.13786     -3.17187      4.93319         0.002065      0.000394      0.000720
      1.90197     -2.01784      4.89364         0.000466      0.000115      0.000034
     -1.20431      3.44879      8.95662         0.000785      0.000039      0.000419
      2.59233     -3.40323      5.90952         0.000191      0.000196      0.000348
     -1.13608      5.15249      4.82929        -0.000157      0.000559     -0.000005
     -4.24840     -3.35882      7.82772        -0.000327     -0.000091      0.000456
     -3.40749     -0.83859      7.89859        -0.000108     -0.000168     -0.000261
     -1.78970      0.17008      9.77881        -0.000135     -0.000562      0.000070
     -1.80396      1.37890      2.45094         0.000075     -0.000190     -0.000340
     -1.79167      1.15271      7.33922        -0.000071      0.000029      0.000374
     -0.94864      1.81681      4.89421        -0.000742     -0.000479      0.000018
     -0.77704      3.50671      6.93286        -0.000342     -0.000032     -0.000381
     -0.79777     -1.31448      7.78372        -0.000140     -0.000075     -0.000237
     -0.58429     -1.03252     11.87923        -0.000264     -0.000287      0.000226
     -0.06858     -4.37510      4.67472         0.002493      0.001704     -0.001713
      0.63914     -3.50138      7.70847         0.000123      0.000020     -0.000166
      0.77946      5.62032      6.63827        -0.000361      0.000053      0.000400
      0.75572      1.12469      2.93351        -0.000139     -0.000028      0.000422
      0.84801     -1.82551      9.80935        -0.000524     -0.000183      0.000022
      0.83733      1.40171      6.87161        -0.000214      0.000096     -0.000344
      1.41267     -4.96567      9.79934        -0.000422     -0.000117     -0.000112
      1.88298     -1.21327      7.46924        -0.000139      0.000175      0.000278
      1.81347     -0.40723      4.86776         0.000509     -0.000034      0.000120
     -2.12396      1.10508     12.19006         0.000061     -0.000029     -0.000072
      2.03539     -1.33054     12.14186        -0.000139     -0.000060     -0.000151
     -1.81083      5.86294      7.25598        -0.000402     -0.000199      0.000166
      3.34763      1.14892      3.33602        -0.000087     -0.000020     -0.000536
      3.64693      0.88785      6.64249        -0.000104     -0.000031      0.000326
      4.47137      3.40195      6.94173         0.000044     -0.000132      0.000139
     -4.66968     -1.82370      8.16504        -0.000365      0.000064      0.000018
     -1.93401     -0.22909      8.19256        -0.000288     -0.000325      0.000008
     -1.91808     -0.27753     11.34661        -0.000348     -0.000355      0.000234
     -0.72084      5.03986      6.38901        -0.000549      0.000104      0.000011
     -0.61312      1.92896      6.48450        -0.000630     -0.000100     -0.000135
     -0.57333      1.96401      3.31766        -0.000522     -0.000293      0.000251
      0.66896     -1.93168      8.20140        -0.000355     -0.000066     -0.000045
      0.70209     -1.92947     11.41289        -0.000387     -0.000243      0.000087
      0.81353     -5.01063      8.29725        -0.000176     -0.000029     -0.000419
      2.01667      0.22524      3.39354        -0.000058     -0.000056      0.000042
      4.87060      1.87513      6.46754        -0.000175     -0.000186     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90730312 eV

  ML energy  without entropy=     -320.90730312  ML energy(sigma->0) =     -320.90730312

      MLFF:  cpu time      0.0102: real time      0.0177
     LOOP+:  cpu time      0.0102: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.11193824 E(eV): -.32090730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2302  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31576   -14.08410   -14.08766     0.76886    -0.46455    -0.85167
  in kB     -28.50739   -28.04607   -28.05316     1.53106    -0.92506    -1.69595
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.507     -28.046     -28.053       1.531      -0.925      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07158      0.22554      6.51887        -0.000178      0.000137      0.000268
      0.94870     -3.86797      4.81778         0.001997      0.000674     -0.000496
      2.13837     -3.17179      4.93337         0.002026      0.000388      0.000707
      1.90243     -2.01775      4.89369         0.000457      0.000114      0.000033
     -1.20355      3.44882      8.95701         0.000770      0.000038      0.000412
      2.59255     -3.40307      5.90986         0.000187      0.000193      0.000342
     -1.13613      5.15256      4.82929        -0.000149      0.000555     -0.000004
     -4.24844     -3.35883      7.82779        -0.000325     -0.000090      0.000449
     -3.40752     -0.83860      7.89858        -0.000105     -0.000169     -0.000263
     -1.78969      0.17000      9.77882        -0.000140     -0.000556      0.000069
     -1.80395      1.37888      2.45088         0.000073     -0.000189     -0.000334
     -1.79169      1.15272      7.33928        -0.000068      0.000027      0.000368
     -0.94877      1.81675      4.89421        -0.000729     -0.000475      0.000018
     -0.77707      3.50671      6.93281        -0.000342     -0.000031     -0.000377
     -0.79780     -1.31448      7.78367        -0.000136     -0.000074     -0.000230
     -0.58434     -1.03256     11.87928        -0.000259     -0.000283      0.000220
     -0.06812     -4.37483      4.67443         0.002445      0.001679     -0.001682
      0.63914     -3.50138      7.70844         0.000124      0.000019     -0.000163
      0.77939      5.62035      6.63831        -0.000355      0.000049      0.000400
      0.75569      1.12468      2.93359        -0.000136     -0.000025      0.000413
      0.84790     -1.82554      9.80935        -0.000510     -0.000180      0.000022
      0.83729      1.40171      6.87154        -0.000210      0.000097     -0.000336
      1.41258     -4.96568      9.79932        -0.000413     -0.000116     -0.000110
      1.88295     -1.21325      7.46929        -0.000136      0.000172      0.000272
      1.81356     -0.40725      4.86778         0.000498     -0.000030      0.000117
     -2.12396      1.10508     12.19005         0.000061     -0.000031     -0.000071
      2.03537     -1.33055     12.14182        -0.000137     -0.000057     -0.000147
     -1.81090      5.86291      7.25600        -0.000396     -0.000194      0.000164
      3.34762      1.14891      3.33593        -0.000085     -0.000018     -0.000527
      3.64691      0.88784      6.64255        -0.000101     -0.000029      0.000320
      4.47136      3.40193      6.94175         0.000046     -0.000131      0.000136
     -4.66972     -1.82370      8.16504        -0.000358      0.000064      0.000018
     -1.93404     -0.22911      8.19257        -0.000283     -0.000323      0.000007
     -1.91811     -0.27756     11.34663        -0.000343     -0.000353      0.000231
     -0.72090      5.03987      6.38901        -0.000540      0.000102      0.000014
     -0.61318      1.92896      6.48449        -0.000618     -0.000100     -0.000132
     -0.57338      1.96399      3.31768        -0.000513     -0.000290      0.000247
      0.66892     -1.93169      8.20139        -0.000344     -0.000065     -0.000044
      0.70204     -1.92949     11.41290        -0.000377     -0.000239      0.000085
      0.81350     -5.01063      8.29721        -0.000170     -0.000028     -0.000412
      2.01666      0.22522      3.39355        -0.000057     -0.000052      0.000039
      4.87058      1.87512      6.46754        -0.000171     -0.000182     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90730985 eV

  ML energy  without entropy=     -320.90730985  ML energy(sigma->0) =     -320.90730985

      MLFF:  cpu time      0.0106: real time      0.0145
     LOOP+:  cpu time      0.0106: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.11344956 E(eV): -.32090731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2303  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31510   -14.08374   -14.08811     0.76932    -0.46424    -0.85170
  in kB     -28.50608   -28.04535   -28.05406     1.53198    -0.92446    -1.69602
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.506     -28.045     -28.054       1.532      -0.924      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07156      0.22555      6.51889        -0.000177      0.000138      0.000262
      0.94921     -3.86783      4.81767         0.001959      0.000666     -0.000488
      2.13888     -3.17172      4.93355         0.001986      0.000383      0.000693
      1.90288     -2.01766      4.89373         0.000448      0.000113      0.000032
     -1.20278      3.44886      8.95740         0.000756      0.000038      0.000405
      2.59277     -3.40291      5.91020         0.000182      0.000190      0.000336
     -1.13617      5.15263      4.82928        -0.000141      0.000550     -0.000004
     -4.24848     -3.35884      7.82786        -0.000323     -0.000090      0.000443
     -3.40754     -0.83862      7.89856        -0.000101     -0.000169     -0.000265
     -1.78969      0.16992      9.77883        -0.000144     -0.000551      0.000068
     -1.80394      1.37886      2.45082         0.000072     -0.000188     -0.000327
     -1.79171      1.15273      7.33934        -0.000066      0.000025      0.000363
     -0.94890      1.81669      4.89421        -0.000715     -0.000470      0.000018
     -0.77710      3.50671      6.93275        -0.000341     -0.000031     -0.000373
     -0.79783     -1.31449      7.78362        -0.000132     -0.000074     -0.000224
     -0.58439     -1.03261     11.87933        -0.000255     -0.000279      0.000214
     -0.06765     -4.37456      4.67413         0.002394      0.001652     -0.001651
      0.63915     -3.50138      7.70841         0.000126      0.000019     -0.000160
      0.77933      5.62037      6.63835        -0.000348      0.000045      0.000401
      0.75566      1.12466      2.93367        -0.000134     -0.000022      0.000403
      0.84779     -1.82557      9.80935        -0.000496     -0.000177      0.000022
      0.83725      1.40171      6.87148        -0.000206      0.000098     -0.000329
      1.41250     -4.96570      9.79931        -0.000404     -0.000115     -0.000107
      1.88292     -1.21322      7.46935        -0.000133      0.000170      0.000266
      1.81365     -0.40727      4.86780         0.000488     -0.000026      0.000114
     -2.12395      1.10508     12.19003         0.000060     -0.000032     -0.000069
      2.03535     -1.33057     12.14179        -0.000136     -0.000054     -0.000142
     -1.81097      5.86287      7.25603        -0.000389     -0.000190      0.000161
      3.34760      1.14890      3.33584        -0.000083     -0.000017     -0.000518
      3.64690      0.88783      6.64261        -0.000098     -0.000027      0.000313
      4.47136      3.40191      6.94177         0.000048     -0.000130      0.000133
     -4.66975     -1.82370      8.16504        -0.000351      0.000064      0.000017
     -1.93407     -0.22914      8.19257        -0.000278     -0.000321      0.000006
     -1.91814     -0.27758     11.34665        -0.000339     -0.000351      0.000228
     -0.72095      5.03988      6.38900        -0.000530      0.000100      0.000016
     -0.61324      1.92895      6.48447        -0.000607     -0.000099     -0.000129
     -0.57343      1.96396      3.31770        -0.000505     -0.000286      0.000242
      0.66887     -1.93170      8.20139        -0.000333     -0.000063     -0.000044
      0.70200     -1.92951     11.41291        -0.000367     -0.000234      0.000083
      0.81348     -5.01063      8.29717        -0.000164     -0.000028     -0.000405
      2.01665      0.22521      3.39356        -0.000056     -0.000049      0.000037
      4.87055      1.87510      6.46753        -0.000168     -0.000180     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90731646 eV

  ML energy  without entropy=     -320.90731646  ML energy(sigma->0) =     -320.90731646

      MLFF:  cpu time      0.0115: real time      0.0120
     LOOP+:  cpu time      0.0115: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.11496067 E(eV): -.32090732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2304  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31444   -14.08338   -14.08856     0.76979    -0.46394    -0.85173
  in kB     -28.50475   -28.04463   -28.05495     1.53290    -0.92385    -1.69608
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.504     -28.045     -28.055       1.533      -0.924      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07155      0.22555      6.51892        -0.000176      0.000139      0.000257
      0.94972     -3.86770      4.81756         0.001924      0.000659     -0.000479
      2.13940     -3.17164      4.93373         0.001945      0.000378      0.000679
      1.90334     -2.01757      4.89378         0.000439      0.000111      0.000031
     -1.20202      3.44889      8.95779         0.000741      0.000037      0.000399
      2.59299     -3.40275      5.91054         0.000177      0.000188      0.000330
     -1.13622      5.15270      4.82928        -0.000134      0.000546     -0.000003
     -4.24852     -3.35885      7.82792        -0.000321     -0.000089      0.000437
     -3.40757     -0.83863      7.89854        -0.000098     -0.000169     -0.000266
     -1.78968      0.16984      9.77884        -0.000149     -0.000545      0.000067
     -1.80393      1.37884      2.45076         0.000070     -0.000187     -0.000321
     -1.79174      1.15275      7.33939        -0.000063      0.000023      0.000358
     -0.94903      1.81663      4.89421        -0.000701     -0.000466      0.000017
     -0.77714      3.50671      6.93270        -0.000341     -0.000031     -0.000369
     -0.79786     -1.31450      7.78357        -0.000128     -0.000074     -0.000217
     -0.58444     -1.03265     11.87938        -0.000250     -0.000275      0.000209
     -0.06718     -4.37428      4.67384         0.002342      0.001625     -0.001621
      0.63915     -3.50137      7.70838         0.000127      0.000018     -0.000156
      0.77926      5.62040      6.63838        -0.000340      0.000041      0.000401
      0.75563      1.12465      2.93375        -0.000131     -0.000019      0.000393
      0.84767     -1.82560      9.80936        -0.000482     -0.000173      0.000022
      0.83721      1.40171      6.87141        -0.000201      0.000099     -0.000322
      1.41242     -4.96572      9.79929        -0.000396     -0.000114     -0.000104
      1.88289     -1.21320      7.46940        -0.000130      0.000167      0.000260
      1.81375     -0.40729      4.86783         0.000478     -0.000022      0.000111
     -2.12394      1.10509     12.19002         0.000059     -0.000033     -0.000068
      2.03533     -1.33059     12.14175        -0.000134     -0.000051     -0.000137
     -1.81104      5.86283      7.25606        -0.000383     -0.000186      0.000159
      3.34758      1.14889      3.33575        -0.000082     -0.000015     -0.000509
      3.64688      0.88782      6.64267        -0.000093     -0.000024      0.000306
      4.47135      3.40189      6.94180         0.000049     -0.000128      0.000130
     -4.66979     -1.82369      8.16505        -0.000345      0.000064      0.000017
     -1.93410     -0.22916      8.19257        -0.000273     -0.000319      0.000004
     -1.91817     -0.27760     11.34667        -0.000334     -0.000348      0.000226
     -0.72101      5.03989      6.38899        -0.000520      0.000097      0.000019
     -0.61330      1.92894      6.48446        -0.000595     -0.000099     -0.000126
     -0.57348      1.96394      3.31773        -0.000496     -0.000283      0.000238
      0.66882     -1.93170      8.20138        -0.000322     -0.000062     -0.000043
      0.70195     -1.92954     11.41292        -0.000358     -0.000230      0.000081
      0.81345     -5.01063      8.29713        -0.000158     -0.000028     -0.000398
      2.01664      0.22519      3.39356        -0.000055     -0.000045      0.000035
      4.87053      1.87509      6.46753        -0.000164     -0.000177     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90732295 eV

  ML energy  without entropy=     -320.90732295  ML energy(sigma->0) =     -320.90732295

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.11647157 E(eV): -.32090732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2305  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31376   -14.08301   -14.08901     0.77025    -0.46364    -0.85177
  in kB     -28.50341   -28.04391   -28.05584     1.53383    -0.92325    -1.69615
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.503     -28.044     -28.056       1.534      -0.923      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07153      0.22555      6.51895        -0.000174      0.000140      0.000252
      0.95022     -3.86756      4.81744         0.001887      0.000651     -0.000471
      2.13991     -3.17156      4.93390         0.001905      0.000373      0.000665
      1.90380     -2.01748      4.89383         0.000431      0.000109      0.000030
     -1.20125      3.44893      8.95817         0.000727      0.000036      0.000392
      2.59321     -3.40259      5.91087         0.000173      0.000185      0.000324
     -1.13627      5.15277      4.82928        -0.000127      0.000541     -0.000003
     -4.24856     -3.35887      7.82799        -0.000319     -0.000088      0.000430
     -3.40760     -0.83865      7.89853        -0.000095     -0.000169     -0.000268
     -1.78968      0.16976      9.77885        -0.000153     -0.000538      0.000065
     -1.80392      1.37882      2.45070         0.000068     -0.000186     -0.000315
     -1.79176      1.15276      7.33945        -0.000061      0.000021      0.000353
     -0.94916      1.81656      4.89421        -0.000687     -0.000462      0.000016
     -0.77717      3.50670      6.93264        -0.000340     -0.000031     -0.000365
     -0.79790     -1.31451      7.78352        -0.000124     -0.000074     -0.000211
     -0.58449     -1.03269     11.87943        -0.000245     -0.000271      0.000203
     -0.06672     -4.37401      4.67354         0.002292      0.001598     -0.001590
      0.63916     -3.50137      7.70835         0.000127      0.000018     -0.000153
      0.77920      5.62043      6.63842        -0.000332      0.000037      0.000401
      0.75560      1.12463      2.93384        -0.000128     -0.000016      0.000384
      0.84756     -1.82563      9.80936        -0.000468     -0.000170      0.000021
      0.83716      1.40171      6.87135        -0.000197      0.000100     -0.000314
      1.41234     -4.96573      9.79927        -0.000387     -0.000113     -0.000102
      1.88287     -1.21317      7.46945        -0.000127      0.000165      0.000253
      1.81384     -0.40731      4.86785         0.000467     -0.000018      0.000108
     -2.12393      1.10509     12.19001         0.000059     -0.000034     -0.000067
      2.03530     -1.33061     12.14172        -0.000132     -0.000049     -0.000133
     -1.81111      5.86279      7.25608        -0.000377     -0.000181      0.000156
      3.34756      1.14888      3.33566        -0.000080     -0.000013     -0.000500
      3.64686      0.88781      6.64273        -0.000089     -0.000021      0.000299
      4.47134      3.40187      6.94182         0.000050     -0.000127      0.000127
     -4.66983     -1.82369      8.16505        -0.000338      0.000063      0.000017
     -1.93412     -0.22918      8.19257        -0.000268     -0.000317      0.000003
     -1.91820     -0.27763     11.34668        -0.000330     -0.000346      0.000223
     -0.72106      5.03990      6.38899        -0.000511      0.000095      0.000021
     -0.61336      1.92894      6.48445        -0.000584     -0.000098     -0.000123
     -0.57353      1.96392      3.31775        -0.000488     -0.000279      0.000235
      0.66877     -1.93171      8.20138        -0.000311     -0.000060     -0.000042
      0.70191     -1.92956     11.41293        -0.000349     -0.000226      0.000079
      0.81343     -5.01063      8.29709        -0.000152     -0.000028     -0.000391
      2.01663      0.22518      3.39357        -0.000054     -0.000042      0.000032
      4.87050      1.87507      6.46753        -0.000161     -0.000175     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90732931 eV

  ML energy  without entropy=     -320.90732931  ML energy(sigma->0) =     -320.90732931

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.11798227 E(eV): -.32090733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2306  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31308   -14.08265   -14.08945     0.77072    -0.46333    -0.85180
  in kB     -28.50206   -28.04318   -28.05672     1.53476    -0.92265    -1.69622
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.502     -28.043     -28.057       1.535      -0.923      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07151      0.22556      6.51898        -0.000173      0.000140      0.000247
      0.95073     -3.86742      4.81733         0.001846      0.000641     -0.000463
      2.14043     -3.17149      4.93408         0.001864      0.000368      0.000652
      1.90425     -2.01739      4.89387         0.000423      0.000107      0.000029
     -1.20049      3.44896      8.95856         0.000713      0.000036      0.000385
      2.59343     -3.40243      5.91121         0.000168      0.000182      0.000318
     -1.13632      5.15284      4.82927        -0.000119      0.000536     -0.000002
     -4.24860     -3.35888      7.82806        -0.000316     -0.000087      0.000424
     -3.40762     -0.83866      7.89851        -0.000091     -0.000169     -0.000270
     -1.78968      0.16968      9.77886        -0.000157     -0.000532      0.000064
     -1.80391      1.37880      2.45064         0.000066     -0.000185     -0.000308
     -1.79178      1.15277      7.33951        -0.000058      0.000019      0.000348
     -0.94930      1.81650      4.89422        -0.000673     -0.000457      0.000016
     -0.77721      3.50670      6.93259        -0.000339     -0.000032     -0.000360
     -0.79793     -1.31451      7.78347        -0.000119     -0.000074     -0.000204
     -0.58454     -1.03274     11.87947        -0.000239     -0.000268      0.000197
     -0.06625     -4.37373      4.67324         0.002245      0.001572     -0.001559
      0.63916     -3.50137      7.70832         0.000128      0.000017     -0.000150
      0.77913      5.62045      6.63846        -0.000324      0.000034      0.000401
      0.75557      1.12462      2.93392        -0.000125     -0.000014      0.000375
      0.84745     -1.82566      9.80936        -0.000454     -0.000167      0.000021
      0.83712      1.40172      6.87128        -0.000193      0.000101     -0.000307
      1.41226     -4.96575      9.79925        -0.000378     -0.000112     -0.000100
      1.88284     -1.21315      7.46951        -0.000124      0.000163      0.000247
      1.81393     -0.40733      4.86787         0.000457     -0.000014      0.000104
     -2.12393      1.10509     12.19000         0.000058     -0.000035     -0.000065
      2.03528     -1.33062     12.14168        -0.000131     -0.000046     -0.000128
     -1.81118      5.86275      7.25611        -0.000370     -0.000177      0.000154
      3.34754      1.14887      3.33557        -0.000079     -0.000011     -0.000491
      3.64684      0.88780      6.64279        -0.000085     -0.000019      0.000293
      4.47134      3.40185      6.94184         0.000052     -0.000125      0.000124
     -4.66987     -1.82369      8.16505        -0.000331      0.000063      0.000017
     -1.93415     -0.22920      8.19257        -0.000263     -0.000314      0.000002
     -1.91823     -0.27765     11.34670        -0.000325     -0.000344      0.000220
     -0.72112      5.03990      6.38898        -0.000502      0.000093      0.000023
     -0.61342      1.92893      6.48443        -0.000572     -0.000097     -0.000119
     -0.57358      1.96390      3.31778        -0.000480     -0.000276      0.000231
      0.66873     -1.93171      8.20137        -0.000300     -0.000059     -0.000041
      0.70186     -1.92958     11.41294        -0.000339     -0.000222      0.000077
      0.81340     -5.01064      8.29705        -0.000146     -0.000028     -0.000384
      2.01663      0.22516      3.39357        -0.000053     -0.000038      0.000030
      4.87048      1.87506      6.46753        -0.000158     -0.000172     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90733555 eV

  ML energy  without entropy=     -320.90733555  ML energy(sigma->0) =     -320.90733555

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.11949276 E(eV): -.32090734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2307  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31240   -14.08228   -14.08989     0.77119    -0.46303    -0.85183
  in kB     -28.50069   -28.04245   -28.05761     1.53569    -0.92205    -1.69628
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.500     -28.042     -28.058       1.536      -0.922      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07149      0.22556      6.51901        -0.000171      0.000141      0.000243
      0.95124     -3.86728      4.81722         0.001804      0.000630     -0.000455
      2.14094     -3.17141      4.93426         0.001824      0.000364      0.000639
      1.90471     -2.01730      4.89392         0.000414      0.000104      0.000027
     -1.19973      3.44900      8.95895         0.000699      0.000035      0.000378
      2.59365     -3.40227      5.91155         0.000163      0.000180      0.000311
     -1.13636      5.15291      4.82927        -0.000112      0.000531     -0.000002
     -4.24864     -3.35889      7.82813        -0.000314     -0.000086      0.000417
     -3.40765     -0.83868      7.89849        -0.000088     -0.000169     -0.000272
     -1.78967      0.16960      9.77887        -0.000161     -0.000526      0.000062
     -1.80390      1.37877      2.45058         0.000064     -0.000184     -0.000302
     -1.79180      1.15278      7.33957        -0.000055      0.000017      0.000342
     -0.94943      1.81644      4.89422        -0.000659     -0.000453      0.000016
     -0.77725      3.50670      6.93253        -0.000338     -0.000032     -0.000356
     -0.79796     -1.31452      7.78342        -0.000115     -0.000074     -0.000198
     -0.58458     -1.03278     11.87952        -0.000234     -0.000264      0.000191
     -0.06578     -4.37346      4.67295         0.002200      0.001548     -0.001527
      0.63917     -3.50136      7.70829         0.000129      0.000017     -0.000147
      0.77907      5.62048      6.63850        -0.000316      0.000031      0.000401
      0.75554      1.12460      2.93400        -0.000122     -0.000012      0.000366
      0.84734     -1.82568      9.80937        -0.000440     -0.000164      0.000020
      0.83708      1.40172      6.87122        -0.000188      0.000101     -0.000300
      1.41218     -4.96577      9.79923        -0.000370     -0.000111     -0.000098
      1.88281     -1.21313      7.46956        -0.000120      0.000161      0.000240
      1.81402     -0.40735      4.86789         0.000446     -0.000010      0.000101
     -2.12392      1.10509     12.18998         0.000057     -0.000035     -0.000064
      2.03526     -1.33064     12.14165        -0.000129     -0.000043     -0.000124
     -1.81125      5.86271      7.25613        -0.000364     -0.000173      0.000151
      3.34752      1.14886      3.33548        -0.000077     -0.000010     -0.000482
      3.64682      0.88779      6.64285        -0.000082     -0.000018      0.000286
      4.47133      3.40183      6.94187         0.000053     -0.000123      0.000121
     -4.66990     -1.82368      8.16505        -0.000325      0.000063      0.000017
     -1.93418     -0.22922      8.19258        -0.000258     -0.000312      0.000001
     -1.91826     -0.27768     11.34672        -0.000321     -0.000341      0.000217
     -0.72117      5.03991      6.38898        -0.000492      0.000092      0.000025
     -0.61348      1.92892      6.48442        -0.000562     -0.000096     -0.000116
     -0.57363      1.96387      3.31780        -0.000472     -0.000272      0.000227
      0.66868     -1.93172      8.20136        -0.000290     -0.000058     -0.000039
      0.70181     -1.92960     11.41295        -0.000330     -0.000218      0.000076
      0.81338     -5.01064      8.29701        -0.000141     -0.000028     -0.000376
      2.01662      0.22515      3.39358        -0.000053     -0.000034      0.000027
      4.87046      1.87504      6.46752        -0.000153     -0.000170     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90734166 eV

  ML energy  without entropy=     -320.90734166  ML energy(sigma->0) =     -320.90734166

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.12100304 E(eV): -.32090734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2308  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31174   -14.08192   -14.09033     0.77165    -0.46274    -0.85187
  in kB     -28.49938   -28.04172   -28.05849     1.53661    -0.92146    -1.69636
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.499     -28.042     -28.058       1.537      -0.921      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07147      0.22557      6.51904        -0.000169      0.000142      0.000238
      0.95175     -3.86714      4.81711         0.001761      0.000618     -0.000448
      2.14145     -3.17133      4.93444         0.001784      0.000359      0.000626
      1.90517     -2.01721      4.89396         0.000406      0.000102      0.000026
     -1.19896      3.44904      8.95934         0.000684      0.000034      0.000371
      2.59387     -3.40211      5.91189         0.000162      0.000179      0.000305
     -1.13641      5.15298      4.82927        -0.000105      0.000526     -0.000001
     -4.24868     -3.35891      7.82820        -0.000312     -0.000084      0.000411
     -3.40768     -0.83870      7.89847        -0.000085     -0.000169     -0.000273
     -1.78967      0.16952      9.77888        -0.000165     -0.000520      0.000060
     -1.80389      1.37875      2.45053         0.000062     -0.000183     -0.000296
     -1.79182      1.15279      7.33963        -0.000053      0.000015      0.000337
     -0.94956      1.81637      4.89422        -0.000645     -0.000448      0.000016
     -0.77728      3.50670      6.93248        -0.000337     -0.000033     -0.000352
     -0.79799     -1.31453      7.78337        -0.000111     -0.000074     -0.000192
     -0.58463     -1.03282     11.87957        -0.000229     -0.000260      0.000185
     -0.06532     -4.37318      4.67265         0.002155      0.001524     -0.001495
      0.63917     -3.50136      7.70827         0.000130      0.000017     -0.000144
      0.77900      5.62050      6.63854        -0.000309      0.000027      0.000400
      0.75551      1.12459      2.93408        -0.000118     -0.000011      0.000357
      0.84723     -1.82571      9.80937        -0.000427     -0.000161      0.000019
      0.83704      1.40172      6.87115        -0.000183      0.000101     -0.000293
      1.41210     -4.96578      9.79921        -0.000361     -0.000110     -0.000097
      1.88278     -1.21310      7.46961        -0.000116      0.000160      0.000233
      1.81412     -0.40736      4.86792         0.000436     -0.000006      0.000098
     -2.12391      1.10510     12.18997         0.000057     -0.000036     -0.000062
      2.03524     -1.33066     12.14162        -0.000128     -0.000040     -0.000119
     -1.81132      5.86268      7.25616        -0.000361     -0.000170      0.000148
      3.34750      1.14885      3.33539        -0.000075     -0.000008     -0.000473
      3.64681      0.88779      6.64291        -0.000080     -0.000017      0.000279
      4.47133      3.40180      6.94189         0.000054     -0.000120      0.000118
     -4.66994     -1.82368      8.16505        -0.000318      0.000062      0.000017
     -1.93421     -0.22925      8.19258        -0.000254     -0.000309      0.000000
     -1.91829     -0.27770     11.34674        -0.000317     -0.000339      0.000215
     -0.72122      5.03992      6.38898        -0.000483      0.000090      0.000027
     -0.61355      1.92891      6.48441        -0.000551     -0.000095     -0.000113
     -0.57368      1.96385      3.31782        -0.000465     -0.000269      0.000223
      0.66863     -1.93173      8.20136        -0.000280     -0.000057     -0.000038
      0.70177     -1.92963     11.41296        -0.000320     -0.000215      0.000074
      0.81335     -5.01064      8.29697        -0.000135     -0.000029     -0.000369
      2.01661      0.22513      3.39359        -0.000052     -0.000030      0.000025
      4.87043      1.87502      6.46752        -0.000148     -0.000167     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90734765 eV

  ML energy  without entropy=     -320.90734765  ML energy(sigma->0) =     -320.90734765

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.12251312 E(eV): -.32090735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2309  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31104   -14.08154   -14.09077     0.77213    -0.46244    -0.85191
  in kB     -28.49799   -28.04098   -28.05936     1.53756    -0.92087    -1.69642
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.498     -28.041     -28.059       1.538      -0.921      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07146      0.22557      6.51907        -0.000167      0.000143      0.000232
      0.95225     -3.86700      4.81700         0.001722      0.000608     -0.000439
      2.14197     -3.17126      4.93462         0.001745      0.000353      0.000614
      1.90562     -2.01712      4.89401         0.000398      0.000100      0.000025
     -1.19820      3.44907      8.95973         0.000670      0.000034      0.000365
      2.59408     -3.40195      5.91222         0.000157      0.000176      0.000298
     -1.13646      5.15306      4.82926        -0.000097      0.000521     -0.000000
     -4.24872     -3.35892      7.82827        -0.000309     -0.000083      0.000405
     -3.40770     -0.83871      7.89845        -0.000082     -0.000169     -0.000275
     -1.78967      0.16944      9.77889        -0.000169     -0.000514      0.000059
     -1.80387      1.37873      2.45047         0.000060     -0.000182     -0.000290
     -1.79184      1.15280      7.33969        -0.000050      0.000013      0.000331
     -0.94969      1.81631      4.89422        -0.000631     -0.000444      0.000016
     -0.77732      3.50669      6.93242        -0.000336     -0.000034     -0.000348
     -0.79803     -1.31454      7.78332        -0.000106     -0.000074     -0.000185
     -0.58468     -1.03287     11.87962        -0.000223     -0.000256      0.000180
     -0.06485     -4.37290      4.67235         0.002108      0.001498     -0.001464
      0.63918     -3.50136      7.70824         0.000131      0.000017     -0.000141
      0.77894      5.62053      6.63858        -0.000302      0.000024      0.000400
      0.75548      1.12457      2.93416        -0.000114     -0.000009      0.000347
      0.84712     -1.82574      9.80937        -0.000413     -0.000157      0.000018
      0.83699      1.40172      6.87109        -0.000179      0.000102     -0.000286
      1.41202     -4.96580      9.79920        -0.000353     -0.000108     -0.000096
      1.88276     -1.21308      7.46966        -0.000113      0.000158      0.000226
      1.81421     -0.40738      4.86794         0.000426     -0.000002      0.000095
     -2.12390      1.10510     12.18996         0.000056     -0.000036     -0.000061
      2.03521     -1.33068     12.14158        -0.000126     -0.000037     -0.000115
     -1.81138      5.86264      7.25618        -0.000354     -0.000166      0.000144
      3.34749      1.14884      3.33530        -0.000074     -0.000006     -0.000464
      3.64679      0.88778      6.64297        -0.000079     -0.000016      0.000273
      4.47132      3.40178      6.94192         0.000055     -0.000117      0.000115
     -4.66998     -1.82368      8.16506        -0.000311      0.000062      0.000016
     -1.93424     -0.22927      8.19258        -0.000249     -0.000306     -0.000001
     -1.91832     -0.27772     11.34676        -0.000312     -0.000336      0.000212
     -0.72128      5.03993      6.38897        -0.000474      0.000089      0.000029
     -0.61361      1.92891      6.48439        -0.000541     -0.000094     -0.000111
     -0.57373      1.96383      3.31785        -0.000457     -0.000265      0.000219
      0.66859     -1.93173      8.20135        -0.000270     -0.000056     -0.000036
      0.70172     -1.92965     11.41297        -0.000311     -0.000211      0.000073
      0.81333     -5.01064      8.29693        -0.000130     -0.000029     -0.000361
      2.01660      0.22512      3.39359        -0.000052     -0.000026      0.000022
      4.87041      1.87501      6.46752        -0.000143     -0.000165     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90735352 eV

  ML energy  without entropy=     -320.90735352  ML energy(sigma->0) =     -320.90735352

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.12402300 E(eV): -.32090735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2310  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31033   -14.08117   -14.09121     0.77261    -0.46214    -0.85194
  in kB     -28.49658   -28.04023   -28.06023     1.53851    -0.92028    -1.69649
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.496     -28.040     -28.060       1.539      -0.920      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07144      0.22558      6.51910        -0.000164      0.000144      0.000227
      0.95276     -3.86686      4.81689         0.001686      0.000600     -0.000430
      2.14248     -3.17118      4.93479         0.001706      0.000347      0.000602
      1.90608     -2.01703      4.89406         0.000390      0.000098      0.000024
     -1.19744      3.44911      8.96012         0.000655      0.000033      0.000358
      2.59430     -3.40178      5.91256         0.000151      0.000173      0.000290
     -1.13650      5.15313      4.82926        -0.000090      0.000515      0.000001
     -4.24876     -3.35893      7.82835        -0.000307     -0.000081      0.000398
     -3.40773     -0.83873      7.89843        -0.000078     -0.000168     -0.000276
     -1.78967      0.16936      9.77890        -0.000172     -0.000507      0.000058
     -1.80386      1.37871      2.45041         0.000059     -0.000180     -0.000284
     -1.79186      1.15282      7.33975        -0.000048      0.000011      0.000325
     -0.94982      1.81624      4.89423        -0.000617     -0.000439      0.000016
     -0.77736      3.50669      6.93237        -0.000335     -0.000035     -0.000343
     -0.79806     -1.31455      7.78327        -0.000102     -0.000074     -0.000179
     -0.58473     -1.03291     11.87966        -0.000218     -0.000252      0.000174
     -0.06439     -4.37263      4.67206         0.002058      0.001472     -0.001433
      0.63918     -3.50135      7.70821         0.000132      0.000017     -0.000138
      0.77887      5.62055      6.63862        -0.000295      0.000020      0.000399
      0.75545      1.12456      2.93424        -0.000111     -0.000007      0.000338
      0.84701     -1.82577      9.80938        -0.000400     -0.000154      0.000018
      0.83695      1.40173      6.87103        -0.000174      0.000102     -0.000279
      1.41194     -4.96581      9.79918        -0.000344     -0.000107     -0.000095
      1.88273     -1.21305      7.46972        -0.000109      0.000156      0.000220
      1.81430     -0.40740      4.86796         0.000415      0.000003      0.000093
     -2.12390      1.10510     12.18995         0.000055     -0.000037     -0.000059
      2.03519     -1.33069     12.14155        -0.000125     -0.000035     -0.000110
     -1.81145      5.86260      7.25621        -0.000347     -0.000163      0.000141
      3.34747      1.14883      3.33521        -0.000072     -0.000005     -0.000455
      3.64677      0.88777      6.64303        -0.000079     -0.000016      0.000266
      4.47132      3.40176      6.94194         0.000056     -0.000114      0.000112
     -4.67002     -1.82367      8.16506        -0.000305      0.000062      0.000015
     -1.93427     -0.22929      8.19258        -0.000245     -0.000304     -0.000002
     -1.91835     -0.27775     11.34678        -0.000308     -0.000333      0.000209
     -0.72133      5.03994      6.38897        -0.000464      0.000088      0.000032
     -0.61367      1.92890      6.48438        -0.000531     -0.000093     -0.000108
     -0.57377      1.96381      3.31787        -0.000450     -0.000262      0.000216
      0.66854     -1.93174      8.20135        -0.000260     -0.000056     -0.000034
      0.70168     -1.92967     11.41298        -0.000302     -0.000207      0.000071
      0.81330     -5.01064      8.29689        -0.000124     -0.000030     -0.000353
      2.01659      0.22511      3.39360        -0.000051     -0.000022      0.000020
      4.87039      1.87499      6.46751        -0.000137     -0.000162     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90735926 eV

  ML energy  without entropy=     -320.90735926  ML energy(sigma->0) =     -320.90735926

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.12553268 E(eV): -.32090736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2311  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30962   -14.08079   -14.09164     0.77309    -0.46185    -0.85197
  in kB     -28.49516   -28.03948   -28.06109     1.53947    -0.91969    -1.69654
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.495     -28.039     -28.061       1.540      -0.920      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07142      0.22559      6.51913        -0.000160      0.000145      0.000221
      0.95327     -3.86672      4.81678         0.001652      0.000592     -0.000421
      2.14299     -3.17110      4.93497         0.001666      0.000341      0.000589
      1.90654     -2.01694      4.89410         0.000381      0.000097      0.000023
     -1.19667      3.44914      8.96051         0.000641      0.000032      0.000352
      2.59452     -3.40162      5.91290         0.000146      0.000170      0.000284
     -1.13655      5.15320      4.82925        -0.000083      0.000510      0.000002
     -4.24881     -3.35894      7.82842        -0.000304     -0.000079      0.000392
     -3.40776     -0.83875      7.89841        -0.000075     -0.000168     -0.000278
     -1.78966      0.16928      9.77891        -0.000175     -0.000501      0.000057
     -1.80385      1.37869      2.45035         0.000057     -0.000179     -0.000277
     -1.79188      1.15283      7.33981        -0.000045      0.000009      0.000319
     -0.94995      1.81618      4.89423        -0.000602     -0.000434      0.000017
     -0.77740      3.50669      6.93231        -0.000333     -0.000035     -0.000339
     -0.79809     -1.31455      7.78322        -0.000098     -0.000073     -0.000173
     -0.58478     -1.03295     11.87971        -0.000213     -0.000247      0.000168
     -0.06392     -4.37235      4.67176         0.002008      0.001444     -0.001403
      0.63919     -3.50135      7.70818         0.000132      0.000017     -0.000135
      0.77881      5.62058      6.63866        -0.000289      0.000016      0.000398
      0.75542      1.12454      2.93432        -0.000108     -0.000005      0.000329
      0.84690     -1.82580      9.80938        -0.000386     -0.000151      0.000017
      0.83691      1.40173      6.87096        -0.000169      0.000103     -0.000272
      1.41186     -4.96583      9.79916        -0.000336     -0.000106     -0.000094
      1.88270     -1.21303      7.46977        -0.000106      0.000154      0.000213
      1.81440     -0.40742      4.86798         0.000405      0.000007      0.000090
     -2.12389      1.10510     12.18993         0.000055     -0.000037     -0.000058
      2.03517     -1.33071     12.14151        -0.000123     -0.000032     -0.000106
     -1.81152      5.86256      7.25624        -0.000340     -0.000159      0.000138
      3.34745      1.14882      3.33512        -0.000070     -0.000003     -0.000446
      3.64675      0.88776      6.64309        -0.000080     -0.000017      0.000260
      4.47131      3.40174      6.94196         0.000057     -0.000111      0.000109
     -4.67006     -1.82367      8.16506        -0.000298      0.000062      0.000015
     -1.93430     -0.22932      8.19258        -0.000240     -0.000302     -0.000003
     -1.91838     -0.27777     11.34680        -0.000304     -0.000330      0.000207
     -0.72139      5.03995      6.38896        -0.000454      0.000088      0.000034
     -0.61373      1.92889      6.48436        -0.000521     -0.000092     -0.000106
     -0.57382      1.96378      3.31789        -0.000442     -0.000259      0.000212
      0.66850     -1.93175      8.20134        -0.000250     -0.000055     -0.000033
      0.70163     -1.92970     11.41299        -0.000293     -0.000204      0.000069
      0.81328     -5.01064      8.29685        -0.000120     -0.000031     -0.000346
      2.01659      0.22509      3.39360        -0.000050     -0.000018      0.000018
      4.87036      1.87498      6.46751        -0.000131     -0.000159     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90736489 eV

  ML energy  without entropy=     -320.90736489  ML energy(sigma->0) =     -320.90736489

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.12704215 E(eV): -.32090736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2312  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30890   -14.08041   -14.09207     0.77357    -0.46155    -0.85199
  in kB     -28.49373   -28.03872   -28.06195     1.54043    -0.91911    -1.69660
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.493     -28.039     -28.062       1.541      -0.919      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07140      0.22559      6.51916        -0.000157      0.000146      0.000216
      0.95377     -3.86657      4.81666         0.001615      0.000583     -0.000412
      2.14350     -3.17102      4.93515         0.001627      0.000335      0.000575
      1.90699     -2.01685      4.89415         0.000373      0.000096      0.000021
     -1.19591      3.44918      8.96090         0.000626      0.000032      0.000345
      2.59473     -3.40146      5.91324         0.000141      0.000167      0.000278
     -1.13659      5.15328      4.82925        -0.000076      0.000505      0.000003
     -4.24885     -3.35896      7.82849        -0.000301     -0.000078      0.000385
     -3.40778     -0.83876      7.89839        -0.000072     -0.000168     -0.000279
     -1.78966      0.16920      9.77892        -0.000179     -0.000494      0.000056
     -1.80384      1.37866      2.45029         0.000055     -0.000177     -0.000271
     -1.79190      1.15284      7.33987        -0.000043      0.000008      0.000313
     -0.95008      1.81611      4.89423        -0.000588     -0.000430      0.000017
     -0.77743      3.50668      6.93226        -0.000331     -0.000035     -0.000334
     -0.79812     -1.31456      7.78317        -0.000095     -0.000073     -0.000167
     -0.58483     -1.03300     11.87976        -0.000207     -0.000243      0.000162
     -0.06346     -4.37207      4.67146         0.001959      0.001418     -0.001372
      0.63920     -3.50135      7.70815         0.000133      0.000017     -0.000132
      0.77874      5.62060      6.63870        -0.000283      0.000011      0.000397
      0.75539      1.12453      2.93440        -0.000105     -0.000003      0.000320
      0.84679     -1.82583      9.80938        -0.000373     -0.000148      0.000017
      0.83687      1.40173      6.87090        -0.000165      0.000104     -0.000265
      1.41178     -4.96585      9.79914        -0.000327     -0.000105     -0.000093
      1.88267     -1.21300      7.46982        -0.000102      0.000152      0.000206
      1.81449     -0.40744      4.86800         0.000395      0.000011      0.000088
     -2.12388      1.10511     12.18992         0.000055     -0.000038     -0.000057
      2.03515     -1.33073     12.14148        -0.000121     -0.000030     -0.000101
     -1.81159      5.86252      7.25626        -0.000333     -0.000155      0.000135
      3.34743      1.14881      3.33503        -0.000068     -0.000002     -0.000438
      3.64673      0.88775      6.64315        -0.000080     -0.000017      0.000254
      4.47131      3.40172      6.94199         0.000057     -0.000108      0.000106
     -4.67009     -1.82366      8.16506        -0.000291      0.000062      0.000014
     -1.93433     -0.22934      8.19259        -0.000236     -0.000300     -0.000005
     -1.91841     -0.27780     11.34681        -0.000299     -0.000327      0.000204
     -0.72144      5.03996      6.38896        -0.000444      0.000087      0.000036
     -0.61379      1.92888      6.48435        -0.000511     -0.000092     -0.000103
     -0.57387      1.96376      3.31792        -0.000435     -0.000256      0.000208
      0.66845     -1.93175      8.20133        -0.000240     -0.000054     -0.000031
      0.70159     -1.92972     11.41300        -0.000284     -0.000200      0.000067
      0.81325     -5.01065      8.29681        -0.000115     -0.000031     -0.000338
      2.01658      0.22508      3.39361        -0.000049     -0.000014      0.000016
      4.87034      1.87496      6.46751        -0.000125     -0.000156     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90737039 eV

  ML energy  without entropy=     -320.90737039  ML energy(sigma->0) =     -320.90737039

      MLFF:  cpu time      0.0107: real time      0.0126
     LOOP+:  cpu time      0.0107: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.12855141 E(eV): -.32090737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2313  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30818   -14.08003   -14.09250     0.77405    -0.46126    -0.85202
  in kB     -28.49229   -28.03796   -28.06279     1.54139    -0.91852    -1.69665
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.492     -28.038     -28.063       1.541      -0.919      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07138      0.22560      6.51919        -0.000153      0.000146      0.000210
      0.95428     -3.86643      4.81655         0.001575      0.000572     -0.000403
      2.14401     -3.17094      4.93533         0.001589      0.000330      0.000561
      1.90745     -2.01675      4.89419         0.000364      0.000095      0.000020
     -1.19515      3.44921      8.96129         0.000612      0.000031      0.000338
      2.59495     -3.40129      5.91357         0.000136      0.000164      0.000273
     -1.13664      5.15335      4.82925        -0.000069      0.000499      0.000004
     -4.24889     -3.35897      7.82856        -0.000299     -0.000077      0.000379
     -3.40781     -0.83878      7.89837        -0.000069     -0.000168     -0.000280
     -1.78966      0.16912      9.77893        -0.000182     -0.000487      0.000055
     -1.80383      1.37864      2.45023         0.000054     -0.000175     -0.000264
     -1.79192      1.15285      7.33992        -0.000040      0.000006      0.000307
     -0.95021      1.81605      4.89423        -0.000574     -0.000425      0.000017
     -0.77747      3.50668      6.93220        -0.000330     -0.000035     -0.000330
     -0.79815     -1.31457      7.78312        -0.000091     -0.000073     -0.000161
     -0.58487     -1.03304     11.87980        -0.000202     -0.000239      0.000156
     -0.06299     -4.37179      4.67116         0.001914      0.001392     -0.001341
      0.63920     -3.50134      7.70812         0.000134      0.000016     -0.000129
      0.77868      5.62063      6.63874        -0.000278      0.000007      0.000396
      0.75536      1.12452      2.93448        -0.000103     -0.000001      0.000311
      0.84668     -1.82586      9.80939        -0.000360     -0.000144      0.000017
      0.83683      1.40174      6.87083        -0.000161      0.000104     -0.000258
      1.41170     -4.96586      9.79912        -0.000319     -0.000103     -0.000091
      1.88265     -1.21298      7.46988        -0.000100      0.000150      0.000200
      1.81458     -0.40745      4.86803         0.000384      0.000014      0.000086
     -2.12387      1.10511     12.18991         0.000054     -0.000038     -0.000056
      2.03512     -1.33074     12.14145        -0.000119     -0.000028     -0.000096
     -1.81166      5.86248      7.25629        -0.000326     -0.000151      0.000132
      3.34741      1.14880      3.33494        -0.000066      0.000000     -0.000429
      3.64672      0.88774      6.64321        -0.000080     -0.000017      0.000247
      4.47131      3.40169      6.94201         0.000058     -0.000105      0.000103
     -4.67013     -1.82366      8.16507        -0.000284      0.000062      0.000013
     -1.93436     -0.22936      8.19259        -0.000231     -0.000298     -0.000006
     -1.91844     -0.27782     11.34683        -0.000295     -0.000323      0.000202
     -0.72150      5.03997      6.38895        -0.000434      0.000086      0.000038
     -0.61386      1.92888      6.48434        -0.000501     -0.000092     -0.000101
     -0.57392      1.96374      3.31794        -0.000427     -0.000254      0.000204
      0.66840     -1.93176      8.20133        -0.000230     -0.000052     -0.000030
      0.70154     -1.92974     11.41301        -0.000275     -0.000195      0.000065
      0.81323     -5.01065      8.29677        -0.000111     -0.000032     -0.000331
      2.01657      0.22506      3.39362        -0.000048     -0.000010      0.000014
      4.87032      1.87494      6.46751        -0.000120     -0.000154     -0.000042
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90737577 eV

  ML energy  without entropy=     -320.90737577  ML energy(sigma->0) =     -320.90737577

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.13006047 E(eV): -.32090738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2314  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30745   -14.07964   -14.09292     0.77453    -0.46097    -0.85205
  in kB     -28.49083   -28.03720   -28.06363     1.54235    -0.91794    -1.69671
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.491     -28.037     -28.064       1.542      -0.918      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07136      0.22560      6.51922        -0.000150      0.000147      0.000203
      0.95478     -3.86629      4.81644         0.001533      0.000560     -0.000394
      2.14452     -3.17087      4.93550         0.001550      0.000325      0.000546
      1.90790     -2.01666      4.89423         0.000355      0.000094      0.000019
     -1.19439      3.44925      8.96168         0.000598      0.000029      0.000330
      2.59516     -3.40113      5.91391         0.000132      0.000161      0.000268
     -1.13668      5.15343      4.82924        -0.000062      0.000493      0.000004
     -4.24893     -3.35898      7.82863        -0.000296     -0.000076      0.000373
     -3.40783     -0.83880      7.89835        -0.000065     -0.000167     -0.000281
     -1.78966      0.16904      9.77894        -0.000185     -0.000481      0.000055
     -1.80382      1.37862      2.45017         0.000053     -0.000173     -0.000258
     -1.79193      1.15286      7.33998        -0.000038      0.000004      0.000302
     -0.95035      1.81598      4.89423        -0.000559     -0.000420      0.000017
     -0.77751      3.50668      6.93214        -0.000327     -0.000034     -0.000325
     -0.79819     -1.31458      7.78307        -0.000088     -0.000072     -0.000155
     -0.58492     -1.03309     11.87985        -0.000197     -0.000234      0.000150
     -0.06253     -4.37152      4.67087         0.001870      0.001368     -0.001309
      0.63921     -3.50134      7.70809         0.000134      0.000016     -0.000126
      0.77861      5.62065      6.63879        -0.000272      0.000003      0.000395
      0.75534      1.12450      2.93456        -0.000101      0.000002      0.000302
      0.84657     -1.82589      9.80939        -0.000346     -0.000141      0.000017
      0.83678      1.40174      6.87077        -0.000157      0.000105     -0.000251
      1.41162     -4.96588      9.79910        -0.000310     -0.000102     -0.000089
      1.88262     -1.21295      7.46993        -0.000097      0.000147      0.000194
      1.81467     -0.40747      4.86805         0.000374      0.000018      0.000084
     -2.12386      1.10511     12.18989         0.000054     -0.000039     -0.000055
      2.03510     -1.33076     12.14141        -0.000117     -0.000026     -0.000092
     -1.81173      5.86245      7.25632        -0.000319     -0.000147      0.000130
      3.34740      1.14879      3.33485        -0.000064      0.000002     -0.000420
      3.64670      0.88773      6.64327        -0.000079     -0.000016      0.000241
      4.47130      3.40167      6.94204         0.000059     -0.000103      0.000101
     -4.67017     -1.82366      8.16507        -0.000278      0.000062      0.000012
     -1.93439     -0.22939      8.19259        -0.000227     -0.000296     -0.000008
     -1.91847     -0.27785     11.34685        -0.000290     -0.000320      0.000199
     -0.72155      5.03998      6.38895        -0.000424      0.000085      0.000040
     -0.61392      1.92887      6.48432        -0.000491     -0.000091     -0.000099
     -0.57397      1.96371      3.31797        -0.000419     -0.000251      0.000200
      0.66836     -1.93176      8.20132        -0.000219     -0.000051     -0.000029
      0.70150     -1.92976     11.41302        -0.000266     -0.000191      0.000063
      0.81320     -5.01065      8.29673        -0.000107     -0.000032     -0.000325
      2.01656      0.22505      3.39362        -0.000047     -0.000006      0.000012
      4.87030      1.87493      6.46750        -0.000115     -0.000152     -0.000042
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90738102 eV

  ML energy  without entropy=     -320.90738102  ML energy(sigma->0) =     -320.90738102

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.13156933 E(eV): -.32090738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2315  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30671   -14.07926   -14.09334     0.77502    -0.46068    -0.85207
  in kB     -28.48936   -28.03643   -28.06447     1.54331    -0.91736    -1.69675
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.489     -28.036     -28.064       1.543      -0.917      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07135      0.22561      6.51925        -0.000147      0.000147      0.000197
      0.95529     -3.86615      4.81633         0.001493      0.000548     -0.000385
      2.14504     -3.17079      4.93568         0.001512      0.000320      0.000533
      1.90836     -2.01657      4.89428         0.000346      0.000093      0.000019
     -1.19363      3.44928      8.96207         0.000584      0.000028      0.000323
      2.59537     -3.40096      5.91425         0.000127      0.000157      0.000263
     -1.13673      5.15350      4.82924        -0.000055      0.000488      0.000005
     -4.24897     -3.35900      7.82870        -0.000294     -0.000075      0.000366
     -3.40786     -0.83881      7.89833        -0.000062     -0.000167     -0.000283
     -1.78966      0.16895      9.77895        -0.000188     -0.000474      0.000054
     -1.80381      1.37859      2.45011         0.000052     -0.000171     -0.000251
     -1.79195      1.15287      7.34004        -0.000036      0.000003      0.000296
     -0.95048      1.81592      4.89424        -0.000545     -0.000415      0.000017
     -0.77755      3.50667      6.93209        -0.000325     -0.000034     -0.000320
     -0.79822     -1.31459      7.78302        -0.000084     -0.000072     -0.000149
     -0.58497     -1.03313     11.87990        -0.000192     -0.000229      0.000145
     -0.06207     -4.37124      4.67057         0.001825      0.001342     -0.001278
      0.63922     -3.50134      7.70807         0.000135      0.000015     -0.000122
      0.77855      5.62067      6.63883        -0.000266     -0.000001      0.000394
      0.75531      1.12449      2.93465        -0.000099      0.000004      0.000292
      0.84646     -1.82592      9.80939        -0.000333     -0.000138      0.000017
      0.83674      1.40175      6.87071        -0.000153      0.000106     -0.000245
      1.41154     -4.96590      9.79908        -0.000301     -0.000101     -0.000087
      1.88259     -1.21293      7.46998        -0.000094      0.000144      0.000188
      1.81477     -0.40749      4.86807         0.000364      0.000021      0.000081
     -2.12386      1.10511     12.18988         0.000054     -0.000040     -0.000054
      2.03508     -1.33078     12.14138        -0.000115     -0.000024     -0.000087
     -1.81180      5.86241      7.25634        -0.000312     -0.000142      0.000127
      3.34738      1.14878      3.33476        -0.000062      0.000003     -0.000412
      3.64668      0.88772      6.64333        -0.000077     -0.000015      0.000234
      4.47130      3.40165      6.94206         0.000060     -0.000102      0.000098
     -4.67021     -1.82365      8.16507        -0.000271      0.000063      0.000012
     -1.93442     -0.22941      8.19259        -0.000222     -0.000294     -0.000009
     -1.91850     -0.27787     11.34687        -0.000286     -0.000316      0.000197
     -0.72160      5.03999      6.38894        -0.000414      0.000084      0.000042
     -0.61398      1.92886      6.48431        -0.000481     -0.000091     -0.000096
     -0.57402      1.96369      3.31799        -0.000411     -0.000248      0.000196
      0.66831     -1.93177      8.20132        -0.000209     -0.000050     -0.000028
      0.70145     -1.92979     11.41303        -0.000257     -0.000186      0.000060
      0.81318     -5.01065      8.29669        -0.000103     -0.000032     -0.000318
      2.01656      0.22504      3.39363        -0.000046     -0.000002      0.000011
      4.87027      1.87491      6.46750        -0.000111     -0.000150     -0.000042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90738616 eV

  ML energy  without entropy=     -320.90738616  ML energy(sigma->0) =     -320.90738616

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.13307799 E(eV): -.32090739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2316  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30596   -14.07887   -14.09376     0.77551    -0.46039    -0.85209
  in kB     -28.48787   -28.03567   -28.06530     1.54429    -0.91678    -1.69680
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.488     -28.036     -28.065       1.544      -0.917      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07133      0.22562      6.51928        -0.000144      0.000147      0.000191
      0.95579     -3.86601      4.81621         0.001455      0.000539     -0.000376
      2.14555     -3.17071      4.93586         0.001475      0.000315      0.000520
      1.90881     -2.01648      4.89432         0.000338      0.000092      0.000018
     -1.19286      3.44932      8.96246         0.000571      0.000027      0.000316
      2.59559     -3.40080      5.91458         0.000123      0.000154      0.000257
     -1.13677      5.15358      4.82924        -0.000048      0.000482      0.000005
     -4.24902     -3.35901      7.82877        -0.000291     -0.000075      0.000360
     -3.40789     -0.83883      7.89830        -0.000059     -0.000166     -0.000284
     -1.78966      0.16887      9.77896        -0.000190     -0.000467      0.000054
     -1.80380      1.37857      2.45006         0.000050     -0.000169     -0.000245
     -1.79197      1.15288      7.34010        -0.000034      0.000001      0.000290
     -0.95061      1.81585      4.89424        -0.000531     -0.000410      0.000016
     -0.77759      3.50667      6.93203        -0.000323     -0.000033     -0.000315
     -0.79825     -1.31459      7.78297        -0.000081     -0.000071     -0.000143
     -0.58502     -1.03318     11.87994        -0.000187     -0.000225      0.000139
     -0.06160     -4.37096      4.67027         0.001778      0.001316     -0.001247
      0.63922     -3.50133      7.70804         0.000135      0.000014     -0.000119
      0.77848      5.62070      6.63887        -0.000260     -0.000004      0.000392
      0.75528      1.12448      2.93473        -0.000097      0.000007      0.000283
      0.84635     -1.82595      9.80940        -0.000320     -0.000135      0.000018
      0.83670      1.40175      6.87064        -0.000149      0.000107     -0.000238
      1.41146     -4.96592      9.79907        -0.000293     -0.000099     -0.000084
      1.88256     -1.21290      7.47003        -0.000092      0.000141      0.000183
      1.81486     -0.40750      4.86809         0.000354      0.000024      0.000079
     -2.12385      1.10511     12.18987         0.000054     -0.000040     -0.000053
      2.03506     -1.33079     12.14135        -0.000114     -0.000022     -0.000083
     -1.81187      5.86237      7.25637        -0.000305     -0.000138      0.000125
      3.34736      1.14877      3.33467        -0.000060      0.000004     -0.000403
      3.64666      0.88772      6.64339        -0.000074     -0.000013      0.000228
      4.47129      3.40163      6.94208         0.000060     -0.000100      0.000095
     -4.67024     -1.82365      8.16507        -0.000264      0.000063      0.000011
     -1.93444     -0.22943      8.19259        -0.000217     -0.000291     -0.000011
     -1.91853     -0.27790     11.34689        -0.000282     -0.000313      0.000195
     -0.72166      5.04000      6.38894        -0.000404      0.000082      0.000044
     -0.61404      1.92885      6.48430        -0.000470     -0.000090     -0.000094
     -0.57407      1.96366      3.31801        -0.000403     -0.000245      0.000192
      0.66827     -1.93178      8.20131        -0.000198     -0.000048     -0.000027
      0.70141     -1.92981     11.41303        -0.000248     -0.000181      0.000057
      0.81316     -5.01065      8.29665        -0.000100     -0.000032     -0.000312
      2.01655      0.22502      3.39363        -0.000045      0.000001      0.000009
      4.87025      1.87490      6.46750        -0.000108     -0.000149     -0.000041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90739117 eV

  ML energy  without entropy=     -320.90739117  ML energy(sigma->0) =     -320.90739117

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.13458645 E(eV): -.32090739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2317  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30526   -14.07854   -14.09419     0.77605    -0.46006    -0.85215
  in kB     -28.48647   -28.03500   -28.06617     1.54536    -0.91614    -1.69690
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.486     -28.035     -28.066       1.545      -0.916      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07131      0.22562      6.51930        -0.000142      0.000147      0.000185
      0.95630     -3.86586      4.81610         0.001421      0.000530     -0.000366
      2.14606     -3.17063      4.93604         0.001437      0.000310      0.000508
      1.90927     -2.01638      4.89437         0.000329      0.000090      0.000017
     -1.19210      3.44935      8.96285         0.000556      0.000026      0.000309
      2.59580     -3.40063      5.91492         0.000117      0.000151      0.000250
     -1.13681      5.15365      4.82923        -0.000042      0.000476      0.000005
     -4.24906     -3.35903      7.82884        -0.000288     -0.000074      0.000353
     -3.40791     -0.83885      7.89828        -0.000056     -0.000166     -0.000284
     -1.78967      0.16879      9.77897        -0.000183     -0.000469      0.000059
     -1.80378      1.37855      2.45000         0.000049     -0.000168     -0.000238
     -1.79199      1.15289      7.34016        -0.000033     -0.000001      0.000284
     -0.95074      1.81578      4.89424        -0.000517     -0.000405      0.000015
     -0.77763      3.50667      6.93197        -0.000321     -0.000032     -0.000311
     -0.79828     -1.31460      7.78292        -0.000078     -0.000071     -0.000137
     -0.58507     -1.03322     11.87999        -0.000182     -0.000220      0.000133
     -0.06114     -4.37068      4.66997         0.001729      0.001288     -0.001217
      0.63923     -3.50133      7.70801         0.000136      0.000013     -0.000116
      0.77842      5.62072      6.63892        -0.000253     -0.000007      0.000391
      0.75525      1.12446      2.93481        -0.000095      0.000009      0.000273
      0.84625     -1.82598      9.80940        -0.000307     -0.000131      0.000017
      0.83666      1.40176      6.87058        -0.000145      0.000108     -0.000231
      1.41138     -4.96593      9.79905        -0.000284     -0.000098     -0.000082
      1.88254     -1.21288      7.47009        -0.000090      0.000139      0.000177
      1.81495     -0.40752      4.86811         0.000343      0.000027      0.000076
     -2.12384      1.10511     12.18986         0.000053     -0.000041     -0.000052
      2.03503     -1.33081     12.14132        -0.000112     -0.000020     -0.000078
     -1.81194      5.86233      7.25639        -0.000298     -0.000133      0.000123
      3.34734      1.14876      3.33457        -0.000059      0.000005     -0.000395
      3.64665      0.88771      6.64345        -0.000071     -0.000011      0.000221
      4.47129      3.40161      6.94211         0.000061     -0.000099      0.000092
     -4.67028     -1.82364      8.16507        -0.000257      0.000063      0.000011
     -1.93447     -0.22946      8.19259        -0.000213     -0.000289     -0.000012
     -1.91856     -0.27793     11.34691        -0.000278     -0.000310      0.000193
     -0.72171      5.04001      6.38894        -0.000394      0.000080      0.000046
     -0.61410      1.92885      6.48428        -0.000460     -0.000090     -0.000091
     -0.57412      1.96364      3.31804        -0.000404     -0.000232      0.000182
      0.66822     -1.93178      8.20130        -0.000188     -0.000047     -0.000026
      0.70136     -1.92983     11.41304        -0.000239     -0.000176      0.000055
      0.81313     -5.01065      8.29660        -0.000096     -0.000032     -0.000306
      2.01654      0.22501      3.39364        -0.000043      0.000005      0.000007
      4.87023      1.87488      6.46749        -0.000105     -0.000147     -0.000041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90739607 eV

  ML energy  without entropy=     -320.90739607  ML energy(sigma->0) =     -320.90739607

      MLFF:  cpu time      0.0099: real time      0.0218
     LOOP+:  cpu time      0.0099: real time      0.0218

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.13609470 E(eV): -.32090740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2318  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30449   -14.07815   -14.09460     0.77654    -0.45977    -0.85216
  in kB     -28.48494   -28.03423   -28.06699     1.54635    -0.91556    -1.69694
  external pressure =      -28.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.20 kB
  Total+kin.   -28.485     -28.034     -28.067       1.546      -0.916      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07129      0.22563      6.51933        -0.000140      0.000147      0.000179
      0.95680     -3.86572      4.81599         0.001386      0.000522     -0.000356
      2.14657     -3.17055      4.93621         0.001400      0.000305      0.000496
      1.90972     -2.01629      4.89441         0.000320      0.000088      0.000016
     -1.19134      3.44939      8.96324         0.000542      0.000025      0.000302
      2.59601     -3.40046      5.91526         0.000112      0.000149      0.000243
     -1.13686      5.15373      4.82923        -0.000035      0.000471      0.000005
     -4.24910     -3.35904      7.82892        -0.000286     -0.000073      0.000347
     -3.40794     -0.83887      7.89826        -0.000053     -0.000165     -0.000285
     -1.78967      0.16870      9.77898        -0.000186     -0.000462      0.000057
     -1.80377      1.37852      2.44994         0.000047     -0.000166     -0.000232
     -1.79201      1.15290      7.34022        -0.000031     -0.000003      0.000278
     -0.95087      1.81571      4.89424        -0.000503     -0.000400      0.000015
     -0.77767      3.50666      6.93191        -0.000318     -0.000031     -0.000306
     -0.79831     -1.31461      7.78287        -0.000074     -0.000071     -0.000131
     -0.58511     -1.03327     11.88004        -0.000177     -0.000215      0.000127
     -0.06068     -4.37040      4.66967         0.001680      0.001260     -0.001187
      0.63924     -3.50133      7.70798         0.000136      0.000013     -0.000113
      0.77835      5.62074      6.63896        -0.000246     -0.000011      0.000389
      0.75522      1.12445      2.93489        -0.000093      0.000011      0.000264
      0.84614     -1.82601      9.80940        -0.000294     -0.000128      0.000017
      0.83662      1.40176      6.87051        -0.000141      0.000108     -0.000224
      1.41130     -4.96595      9.79903        -0.000275     -0.000097     -0.000079
      1.88251     -1.21285      7.47014        -0.000087      0.000136      0.000171
      1.81504     -0.40753      4.86814         0.000333      0.000030      0.000074
     -2.12383      1.10511     12.18984         0.000053     -0.000041     -0.000051
      2.03501     -1.33082     12.14128        -0.000110     -0.000018     -0.000074
     -1.81201      5.86229      7.25642        -0.000292     -0.000127      0.000122
      3.34732      1.14875      3.33448        -0.000057      0.000007     -0.000387
      3.64663      0.88770      6.64351        -0.000067     -0.000009      0.000215
      4.47129      3.40158      6.94213         0.000062     -0.000098      0.000089
     -4.67032     -1.82364      8.16508        -0.000251      0.000063      0.000010
     -1.93450     -0.22948      8.19260        -0.000208     -0.000286     -0.000012
     -1.91859     -0.27795     11.34693        -0.000274     -0.000307      0.000191
     -0.72177      5.04002      6.38893        -0.000384      0.000078      0.000047
     -0.61417      1.92884      6.48427        -0.000449     -0.000089     -0.000089
     -0.57417      1.96362      3.31806        -0.000395     -0.000229      0.000179
      0.66818     -1.93179      8.20130        -0.000178     -0.000045     -0.000025
      0.70132     -1.92986     11.41305        -0.000230     -0.000171      0.000053
      0.81311     -5.01066      8.29656        -0.000091     -0.000032     -0.000299
      2.01653      0.22500      3.39365        -0.000043      0.000008      0.000005
      4.87021      1.87486      6.46749        -0.000102     -0.000146     -0.000041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90740084 eV

  ML energy  without entropy=     -320.90740084  ML energy(sigma->0) =     -320.90740084

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.13760275 E(eV): -.32090740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2319  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30372   -14.07776   -14.09501     0.77704    -0.45949    -0.85218
  in kB     -28.48341   -28.03346   -28.06780     1.54734    -0.91499    -1.69697
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.483     -28.033     -28.068       1.547      -0.915      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07127      0.22564      6.51936        -0.000137      0.000146      0.000173
      0.95731     -3.86557      4.81588         0.001349      0.000513     -0.000347
      2.14708     -3.17047      4.93639         0.001362      0.000300      0.000483
      1.91018     -2.01620      4.89445         0.000312      0.000085      0.000015
     -1.19058      3.44942      8.96363         0.000528      0.000024      0.000296
      2.59622     -3.40030      5.91560         0.000108      0.000146      0.000236
     -1.13690      5.15381      4.82923        -0.000029      0.000465      0.000006
     -4.24915     -3.35905      7.82899        -0.000283     -0.000072      0.000340
     -3.40796     -0.83889      7.89823        -0.000050     -0.000164     -0.000286
     -1.78967      0.16862      9.77899        -0.000189     -0.000455      0.000054
     -1.80376      1.37850      2.44988         0.000045     -0.000164     -0.000226
     -1.79203      1.15291      7.34028        -0.000030     -0.000005      0.000273
     -0.95100      1.81565      4.89425        -0.000489     -0.000395      0.000014
     -0.77771      3.50666      6.93186        -0.000316     -0.000031     -0.000300
     -0.79834     -1.31462      7.78283        -0.000070     -0.000070     -0.000126
     -0.58516     -1.03331     11.88008        -0.000172     -0.000210      0.000121
     -0.06022     -4.37011      4.66938         0.001633      0.001233     -0.001156
      0.63925     -3.50132      7.70795         0.000137      0.000012     -0.000110
      0.77829      5.62076      6.63901        -0.000239     -0.000013      0.000388
      0.75519      1.12444      2.93497        -0.000091      0.000013      0.000255
      0.84603     -1.82604      9.80941        -0.000281     -0.000125      0.000016
      0.83658      1.40177      6.87045        -0.000137      0.000109     -0.000217
      1.41122     -4.96597      9.79901        -0.000267     -0.000095     -0.000077
      1.88248     -1.21283      7.47019        -0.000085      0.000134      0.000165
      1.81514     -0.40755      4.86816         0.000323      0.000032      0.000071
     -2.12382      1.10512     12.18983         0.000052     -0.000041     -0.000049
      2.03499     -1.33084     12.14125        -0.000108     -0.000016     -0.000070
     -1.81208      5.86226      7.25645        -0.000285     -0.000122      0.000120
      3.34731      1.14874      3.33439        -0.000056      0.000008     -0.000378
      3.64661      0.88769      6.64357        -0.000064     -0.000007      0.000209
      4.47129      3.40156      6.94216         0.000063     -0.000096      0.000086
     -4.67036     -1.82364      8.16508        -0.000244      0.000063      0.000009
     -1.93453     -0.22951      8.19260        -0.000203     -0.000284     -0.000013
     -1.91863     -0.27798     11.34695        -0.000270     -0.000304      0.000189
     -0.72182      5.04002      6.38893        -0.000375      0.000076      0.000049
     -0.61423      1.92883      6.48426        -0.000439     -0.000087     -0.000087
     -0.57422      1.96359      3.31809        -0.000386     -0.000226      0.000176
      0.66813     -1.93180      8.20129        -0.000169     -0.000044     -0.000023
      0.70128     -1.92988     11.41306        -0.000222     -0.000166      0.000050
      0.81308     -5.01066      8.29652        -0.000087     -0.000032     -0.000293
      2.01652      0.22499      3.39365        -0.000042      0.000012      0.000003
      4.87018      1.87485      6.46749        -0.000099     -0.000144     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90740549 eV

  ML energy  without entropy=     -320.90740549  ML energy(sigma->0) =     -320.90740549

      MLFF:  cpu time      0.0108: real time      0.0123
     LOOP+:  cpu time      0.0108: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.13911060 E(eV): -.32090741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2320  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30295   -14.07738   -14.09542     0.77754    -0.45920    -0.85220
  in kB     -28.48186   -28.03268   -28.06861     1.54834    -0.91442    -1.69701
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.482     -28.033     -28.069       1.548      -0.914      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07125      0.22564      6.51939        -0.000135      0.000146      0.000167
      0.95781     -3.86543      4.81576         0.001309      0.000502     -0.000339
      2.14758     -3.17039      4.93657         0.001324      0.000294      0.000470
      1.91063     -2.01610      4.89450         0.000303      0.000083      0.000015
     -1.18982      3.44946      8.96402         0.000514      0.000023      0.000290
      2.59643     -3.40013      5.91593         0.000104      0.000143      0.000230
     -1.13694      5.15389      4.82923        -0.000022      0.000459      0.000006
     -4.24919     -3.35907      7.82906        -0.000280     -0.000070      0.000333
     -3.40799     -0.83891      7.89821        -0.000047     -0.000163     -0.000287
     -1.78967      0.16854      9.77900        -0.000191     -0.000447      0.000051
     -1.80375      1.37847      2.44982         0.000043     -0.000162     -0.000221
     -1.79205      1.15292      7.34034        -0.000028     -0.000007      0.000267
     -0.95113      1.81558      4.89425        -0.000476     -0.000389      0.000014
     -0.77776      3.50666      6.93180        -0.000313     -0.000031     -0.000295
     -0.79837     -1.31463      7.78278        -0.000066     -0.000070     -0.000120
     -0.58521     -1.03336     11.88013        -0.000167     -0.000206      0.000116
     -0.05975     -4.36983      4.66908         0.001590      0.001208     -0.001125
      0.63926     -3.50132      7.70792         0.000137      0.000012     -0.000106
      0.77822      5.62079      6.63906        -0.000232     -0.000016      0.000386
      0.75516      1.12442      2.93505        -0.000088      0.000014      0.000246
      0.84592     -1.82607      9.80941        -0.000269     -0.000121      0.000015
      0.83653      1.40177      6.87039        -0.000133      0.000109     -0.000210
      1.41114     -4.96598      9.79899        -0.000259     -0.000094     -0.000075
      1.88246     -1.21280      7.47024        -0.000082      0.000131      0.000158
      1.81523     -0.40756      4.86818         0.000313      0.000034      0.000069
     -2.12382      1.10512     12.18982         0.000051     -0.000041     -0.000048
      2.03497     -1.33086     12.14122        -0.000107     -0.000014     -0.000065
     -1.81215      5.86222      7.25647        -0.000278     -0.000118      0.000118
      3.34729      1.14873      3.33430        -0.000054      0.000009     -0.000370
      3.64659      0.88768      6.64363        -0.000062     -0.000005      0.000202
      4.47128      3.40154      6.94218         0.000063     -0.000095      0.000083
     -4.67039     -1.82363      8.16508        -0.000237      0.000063      0.000009
     -1.93456     -0.22953      8.19260        -0.000198     -0.000281     -0.000012
     -1.91866     -0.27801     11.34697        -0.000266     -0.000302      0.000188
     -0.72188      5.04003      6.38893        -0.000365      0.000074      0.000050
     -0.61429      1.92882      6.48424        -0.000429     -0.000086     -0.000085
     -0.57427      1.96357      3.31811        -0.000375     -0.000224      0.000173
      0.66809     -1.93180      8.20129        -0.000160     -0.000043     -0.000022
      0.70123     -1.92990     11.41307        -0.000214     -0.000162      0.000049
      0.81306     -5.01066      8.29648        -0.000082     -0.000031     -0.000286
      2.01652      0.22497      3.39366        -0.000042      0.000017      0.000001
      4.87016      1.87483      6.46748        -0.000096     -0.000142     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90741003 eV

  ML energy  without entropy=     -320.90741003  ML energy(sigma->0) =     -320.90741003

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.14061825 E(eV): -.32090741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2321  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30216   -14.07697   -14.09582     0.77805    -0.45891    -0.85221
  in kB     -28.48029   -28.03186   -28.06940     1.54935    -0.91383    -1.69703
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.480     -28.032     -28.069       1.549      -0.914      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07124      0.22565      6.51942        -0.000133      0.000146      0.000161
      0.95831     -3.86529      4.81565         0.001268      0.000491     -0.000330
      2.14809     -3.17031      4.93674         0.001286      0.000289      0.000457
      1.91109     -2.01601      4.89454         0.000295      0.000081      0.000014
     -1.18906      3.44949      8.96441         0.000500      0.000022      0.000283
      2.59664     -3.39996      5.91627         0.000102      0.000144      0.000226
     -1.13699      5.15396      4.82922        -0.000016      0.000453      0.000006
     -4.24924     -3.35908      7.82913        -0.000279     -0.000072      0.000325
     -3.40801     -0.83893      7.89818        -0.000044     -0.000162     -0.000287
     -1.78968      0.16845      9.77901        -0.000194     -0.000440      0.000047
     -1.80374      1.37845      2.44976         0.000041     -0.000161     -0.000215
     -1.79207      1.15293      7.34040        -0.000027     -0.000009      0.000261
     -0.95126      1.81551      4.89425        -0.000462     -0.000384      0.000013
     -0.77780      3.50665      6.93174        -0.000310     -0.000031     -0.000290
     -0.79840     -1.31464      7.78273        -0.000062     -0.000070     -0.000115
     -0.58526     -1.03340     11.88017        -0.000162     -0.000201      0.000110
     -0.05929     -4.36955      4.66878         0.001548      0.001183     -0.001093
      0.63927     -3.50132      7.70789         0.000137      0.000012     -0.000103
      0.77816      5.62081      6.63910        -0.000224     -0.000019      0.000384
      0.75513      1.12441      2.93513        -0.000085      0.000016      0.000237
      0.84582     -1.82610      9.80941        -0.000256     -0.000118      0.000014
      0.83649      1.40178      6.87032        -0.000128      0.000109     -0.000203
      1.41106     -4.96600      9.79897        -0.000251     -0.000093     -0.000074
      1.88243     -1.21277      7.47029        -0.000079      0.000129      0.000152
      1.81532     -0.40758      4.86820         0.000303      0.000036      0.000066
     -2.12381      1.10512     12.18981         0.000050     -0.000041     -0.000047
      2.03494     -1.33087     12.14119        -0.000105     -0.000012     -0.000061
     -1.81222      5.86218      7.25650        -0.000271     -0.000113      0.000115
      3.34727      1.14872      3.33421        -0.000053      0.000010     -0.000362
      3.64657      0.88768      6.64369        -0.000060     -0.000004      0.000196
      4.47128      3.40152      6.94220         0.000064     -0.000092      0.000080
     -4.67043     -1.82363      8.16508        -0.000230      0.000063      0.000008
     -1.93459     -0.22956      8.19260        -0.000192     -0.000278     -0.000012
     -1.91869     -0.27803     11.34699        -0.000262     -0.000299      0.000186
     -0.72193      5.04004      6.38892        -0.000356      0.000073      0.000051
     -0.61435      1.92882      6.48423        -0.000419     -0.000085     -0.000082
     -0.57432      1.96354      3.31813        -0.000365     -0.000222      0.000171
      0.66805     -1.93181      8.20128        -0.000151     -0.000042     -0.000020
      0.70119     -1.92993     11.41308        -0.000206     -0.000157      0.000047
      0.81304     -5.01066      8.29644        -0.000077     -0.000031     -0.000279
      2.01651      0.22496      3.39366        -0.000043      0.000021     -0.000000
      4.87014      1.87481      6.46748        -0.000093     -0.000140     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90741444 eV

  ML energy  without entropy=     -320.90741444  ML energy(sigma->0) =     -320.90741444

      MLFF:  cpu time      0.0137: real time      0.0139
     LOOP+:  cpu time      0.0137: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.14212570 E(eV): -.32090741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2322  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30136   -14.07657   -14.09621     0.77856    -0.45862    -0.85222
  in kB     -28.47872   -28.03108   -28.07020     1.55036    -0.91327    -1.69706
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.478     -28.031     -28.070       1.550      -0.913      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07122      0.22566      6.51945        -0.000130      0.000145      0.000155
      0.95882     -3.86514      4.81554         0.001229      0.000480     -0.000322
      2.14860     -3.17023      4.93692         0.001247      0.000284      0.000444
      1.91154     -2.01591      4.89458         0.000287      0.000079      0.000013
     -1.18830      3.44953      8.96481         0.000486      0.000021      0.000277
      2.59685     -3.39979      5.91661         0.000098      0.000141      0.000221
     -1.13703      5.15404      4.82922        -0.000009      0.000447      0.000007
     -4.24928     -3.35909      7.82921        -0.000276     -0.000069      0.000318
     -3.40804     -0.83895      7.89816        -0.000041     -0.000161     -0.000287
     -1.78968      0.16837      9.77902        -0.000197     -0.000432      0.000044
     -1.80373      1.37842      2.44970         0.000039     -0.000159     -0.000209
     -1.79209      1.15294      7.34047        -0.000025     -0.000011      0.000256
     -0.95139      1.81544      4.89425        -0.000449     -0.000379      0.000013
     -0.77784      3.50665      6.93168        -0.000307     -0.000031     -0.000284
     -0.79843     -1.31465      7.78268        -0.000058     -0.000070     -0.000109
     -0.58531     -1.03345     11.88022        -0.000157     -0.000196      0.000105
     -0.05883     -4.36927      4.66848         0.001504      0.001157     -0.001062
      0.63928     -3.50131      7.70786         0.000137      0.000012     -0.000100
      0.77810      5.62083      6.63915        -0.000217     -0.000021      0.000382
      0.75511      1.12440      2.93520        -0.000082      0.000018      0.000227
      0.84571     -1.82613      9.80942        -0.000243     -0.000114      0.000013
      0.83645      1.40178      6.87026        -0.000123      0.000109     -0.000196
      1.41098     -4.96602      9.79895        -0.000243     -0.000092     -0.000073
      1.88240     -1.21275      7.47035        -0.000076      0.000127      0.000145
      1.81541     -0.40759      4.86822         0.000293      0.000038      0.000064
     -2.12380      1.10512     12.18979         0.000049     -0.000041     -0.000046
      2.03492     -1.33089     12.14115        -0.000104     -0.000010     -0.000057
     -1.81229      5.86214      7.25653        -0.000264     -0.000109      0.000113
      3.34725      1.14871      3.33412        -0.000051      0.000011     -0.000354
      3.64656      0.88767      6.64375        -0.000059     -0.000004      0.000190
      4.47128      3.40150      6.94223         0.000065     -0.000090      0.000077
     -4.67047     -1.82362      8.16508        -0.000222      0.000062      0.000007
     -1.93462     -0.22958      8.19260        -0.000187     -0.000275     -0.000012
     -1.91872     -0.27806     11.34701        -0.000258     -0.000296      0.000184
     -0.72199      5.04005      6.38892        -0.000347      0.000072      0.000053
     -0.61441      1.92881      6.48421        -0.000408     -0.000083     -0.000080
     -0.57437      1.96352      3.31816        -0.000355     -0.000220      0.000167
      0.66800     -1.93182      8.20128        -0.000143     -0.000041     -0.000018
      0.70114     -1.92995     11.41309        -0.000198     -0.000154      0.000045
      0.81301     -5.01066      8.29640        -0.000072     -0.000031     -0.000272
      2.01650      0.22495      3.39367        -0.000043      0.000025     -0.000001
      4.87012      1.87480      6.46748        -0.000089     -0.000137     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90741874 eV

  ML energy  without entropy=     -320.90741874  ML energy(sigma->0) =     -320.90741874

      MLFF:  cpu time      0.0150: real time      0.0153
     LOOP+:  cpu time      0.0150: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.14363295 E(eV): -.32090742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2323  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30056   -14.07618   -14.09661     0.77907    -0.45834    -0.85224
  in kB     -28.47712   -28.03030   -28.07098     1.55138    -0.91270    -1.69708
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.477     -28.030     -28.071       1.551      -0.913      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07120      0.22567      6.51948        -0.000128      0.000145      0.000150
      0.95932     -3.86499      4.81542         0.001193      0.000471     -0.000312
      2.14911     -3.17015      4.93710         0.001208      0.000277      0.000433
      1.91200     -2.01582      4.89462         0.000279      0.000077      0.000012
     -1.18754      3.44957      8.96520         0.000472      0.000020      0.000270
      2.59706     -3.39963      5.91694         0.000095      0.000138      0.000214
     -1.13707      5.15412      4.82922        -0.000003      0.000441      0.000008
     -4.24933     -3.35911      7.82928        -0.000273     -0.000066      0.000311
     -3.40806     -0.83897      7.89813        -0.000038     -0.000160     -0.000287
     -1.78968      0.16828      9.77903        -0.000200     -0.000424      0.000041
     -1.80372      1.37840      2.44964         0.000037     -0.000157     -0.000203
     -1.79210      1.15295      7.34053        -0.000023     -0.000012      0.000250
     -0.95153      1.81537      4.89426        -0.000436     -0.000373      0.000013
     -0.77788      3.50665      6.93162        -0.000304     -0.000031     -0.000279
     -0.79846     -1.31466      7.78263        -0.000054     -0.000070     -0.000104
     -0.58535     -1.03349     11.88027        -0.000152     -0.000192      0.000100
     -0.05837     -4.36899      4.66818         0.001458      0.001130     -0.001031
      0.63929     -3.50131      7.70784         0.000137      0.000012     -0.000097
      0.77803      5.62085      6.63920        -0.000210     -0.000024      0.000380
      0.75508      1.12439      2.93528        -0.000079      0.000019      0.000218
      0.84561     -1.82616      9.80942        -0.000230     -0.000111      0.000012
      0.83641      1.40179      6.87020        -0.000119      0.000109     -0.000189
      1.41090     -4.96604      9.79893        -0.000235     -0.000091     -0.000072
      1.88238     -1.21272      7.47040        -0.000073      0.000126      0.000139
      1.81551     -0.40761      4.86825         0.000283      0.000040      0.000061
     -2.12379      1.10512     12.18978         0.000048     -0.000042     -0.000044
      2.03490     -1.33090     12.14112        -0.000102     -0.000008     -0.000053
     -1.81236      5.86211      7.25655        -0.000256     -0.000105      0.000110
      3.34723      1.14870      3.33403        -0.000050      0.000012     -0.000346
      3.64654      0.88766      6.64381        -0.000059     -0.000004      0.000184
      4.47128      3.40147      6.94225         0.000065     -0.000087      0.000074
     -4.67051     -1.82362      8.16509        -0.000215      0.000061      0.000007
     -1.93465     -0.22961      8.19260        -0.000182     -0.000273     -0.000012
     -1.91875     -0.27809     11.34703        -0.000253     -0.000292      0.000181
     -0.72204      5.04006      6.38892        -0.000339      0.000070      0.000054
     -0.61448      1.92880      6.48420        -0.000398     -0.000082     -0.000078
     -0.57442      1.96350      3.31818        -0.000345     -0.000218      0.000164
      0.66796     -1.93182      8.20127        -0.000135     -0.000041     -0.000017
      0.70110     -1.92997     11.41310        -0.000190     -0.000150      0.000044
      0.81299     -5.01067      8.29636        -0.000067     -0.000031     -0.000264
      2.01649      0.22494      3.39367        -0.000044      0.000030     -0.000002
      4.87009      1.87478      6.46748        -0.000084     -0.000134     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90742292 eV

  ML energy  without entropy=     -320.90742292  ML energy(sigma->0) =     -320.90742292

      MLFF:  cpu time      0.0111: real time      0.0143
     LOOP+:  cpu time      0.0111: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.14514001 E(eV): -.32090742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2324  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29975   -14.07578   -14.09700     0.77958    -0.45806    -0.85225
  in kB     -28.47550   -28.02950   -28.07177     1.55240    -0.91214    -1.69711
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.475     -28.029     -28.072       1.552      -0.912      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07118      0.22567      6.51951        -0.000125      0.000144      0.000144
      0.95982     -3.86485      4.81531         0.001159      0.000463     -0.000303
      2.14962     -3.17007      4.93727         0.001169      0.000271      0.000421
      1.91245     -2.01572      4.89467         0.000271      0.000075      0.000011
     -1.18678      3.44960      8.96559         0.000459      0.000019      0.000263
      2.59727     -3.39946      5.91728         0.000091      0.000136      0.000208
     -1.13711      5.15420      4.82921         0.000003      0.000436      0.000009
     -4.24937     -3.35912      7.82935        -0.000270     -0.000064      0.000305
     -3.40809     -0.83899      7.89810        -0.000035     -0.000159     -0.000287
     -1.78969      0.16820      9.77904        -0.000202     -0.000416      0.000040
     -1.80370      1.37837      2.44958         0.000035     -0.000155     -0.000197
     -1.79212      1.15296      7.34059        -0.000021     -0.000013      0.000244
     -0.95166      1.81530      4.89426        -0.000423     -0.000367      0.000013
     -0.77793      3.50664      6.93156        -0.000301     -0.000032     -0.000274
     -0.79849     -1.31467      7.78259        -0.000050     -0.000070     -0.000099
     -0.58540     -1.03354     11.88031        -0.000146     -0.000187      0.000095
     -0.05791     -4.36870      4.66789         0.001411      0.001101     -0.001001
      0.63930     -3.50131      7.70781         0.000137      0.000012     -0.000094
      0.77797      5.62087      6.63925        -0.000204     -0.000027      0.000378
      0.75505      1.12437      2.93536        -0.000076      0.000020      0.000209
      0.84550     -1.82619      9.80942        -0.000218     -0.000107      0.000012
      0.83637      1.40180      6.87013        -0.000114      0.000109     -0.000182
      1.41082     -4.96605      9.79892        -0.000227     -0.000090     -0.000071
      1.88235     -1.21270      7.47045        -0.000069      0.000124      0.000133
      1.81560     -0.40762      4.86827         0.000274      0.000042      0.000058
     -2.12378      1.10512     12.18977         0.000047     -0.000042     -0.000043
      2.03487     -1.33092     12.14109        -0.000100     -0.000006     -0.000049
     -1.81243      5.86207      7.25658        -0.000249     -0.000102      0.000107
      3.34722      1.14870      3.33394        -0.000048      0.000013     -0.000338
      3.64652      0.88765      6.64387        -0.000059     -0.000004      0.000178
      4.47127      3.40145      6.94227         0.000066     -0.000084      0.000071
     -4.67054     -1.82362      8.16509        -0.000208      0.000060      0.000005
     -1.93468     -0.22963      8.19261        -0.000176     -0.000270     -0.000012
     -1.91878     -0.27811     11.34705        -0.000249     -0.000288      0.000178
     -0.72209      5.04007      6.38891        -0.000330      0.000069      0.000056
     -0.61454      1.92879      6.48419        -0.000388     -0.000080     -0.000075
     -0.57447      1.96347      3.31821        -0.000335     -0.000217      0.000160
      0.66791     -1.93183      8.20126        -0.000126     -0.000040     -0.000016
      0.70106     -1.93000     11.41311        -0.000182     -0.000147      0.000042
      0.81297     -5.01067      8.29632        -0.000062     -0.000030     -0.000256
      2.01649      0.22493      3.39368        -0.000044      0.000034     -0.000003
      4.87007      1.87476      6.46747        -0.000080     -0.000130     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90742698 eV

  ML energy  without entropy=     -320.90742698  ML energy(sigma->0) =     -320.90742698

      MLFF:  cpu time      0.0117: real time      0.0122
     LOOP+:  cpu time      0.0117: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.14664688 E(eV): -.32090743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2325  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29892   -14.07535   -14.09731     0.78008    -0.45772    -0.85228
  in kB     -28.47385   -28.02865   -28.07237     1.55339    -0.91147    -1.69718
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.474     -28.029     -28.072       1.553      -0.912      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07116      0.22568      6.51954        -0.000123      0.000144      0.000139
      0.96032     -3.86470      4.81520         0.001125      0.000454     -0.000293
      2.15013     -3.16998      4.93745         0.001131      0.000264      0.000411
      1.91291     -2.01563      4.89471         0.000263      0.000074      0.000010
     -1.18602      3.44964      8.96598         0.000445      0.000018      0.000256
      2.59748     -3.39929      5.91762         0.000087      0.000133      0.000201
     -1.13715      5.15428      4.82921         0.000009      0.000430      0.000009
     -4.24942     -3.35914      7.82943        -0.000267     -0.000062      0.000298
     -3.40811     -0.83901      7.89808        -0.000032     -0.000158     -0.000287
     -1.78969      0.16811      9.77905        -0.000205     -0.000408      0.000039
     -1.80369      1.37835      2.44953         0.000034     -0.000153     -0.000190
     -1.79214      1.15297      7.34065        -0.000019     -0.000014      0.000237
     -0.95179      1.81523      4.89426        -0.000410     -0.000362      0.000014
     -0.77797      3.50664      6.93151        -0.000298     -0.000032     -0.000268
     -0.79852     -1.31468      7.78254        -0.000047     -0.000070     -0.000094
     -0.58545     -1.03358     11.88036        -0.000147     -0.000170      0.000110
     -0.05745     -4.36842      4.66759         0.001363      0.001073     -0.000970
      0.63931     -3.50130      7.70778         0.000143      0.000000     -0.000112
      0.77790      5.62089      6.63930        -0.000198     -0.000030      0.000376
      0.75502      1.12436      2.93544        -0.000073      0.000021      0.000200
      0.84539     -1.82622      9.80943        -0.000205     -0.000104      0.000011
      0.83633      1.40180      6.87007        -0.000110      0.000109     -0.000175
      1.41074     -4.96607      9.79890        -0.000219     -0.000089     -0.000070
      1.88232     -1.21267      7.47050        -0.000067      0.000122      0.000126
      1.81569     -0.40764      4.86829         0.000264      0.000044      0.000055
     -2.12377      1.10512     12.18976         0.000046     -0.000042     -0.000043
      2.03485     -1.33093     12.14106        -0.000099     -0.000004     -0.000045
     -1.81250      5.86203      7.25661        -0.000241     -0.000098      0.000104
      3.34720      1.14869      3.33384        -0.000046      0.000015     -0.000330
      3.64650      0.88764      6.64393        -0.000059     -0.000005      0.000172
      4.47127      3.40143      6.94230         0.000066     -0.000080      0.000068
     -4.67058     -1.82361      8.16509        -0.000201      0.000059      0.000004
     -1.93471     -0.22966      8.19261        -0.000171     -0.000267     -0.000013
     -1.91881     -0.27814     11.34707        -0.000244     -0.000284      0.000175
     -0.72215      5.04008      6.38891        -0.000321      0.000069      0.000057
     -0.61460      1.92878      6.48417        -0.000378     -0.000079     -0.000072
     -0.57452      1.96345      3.31823        -0.000326     -0.000215      0.000156
      0.66787     -1.93183      8.20126        -0.000118     -0.000039     -0.000015
      0.70101     -1.93002     11.41312        -0.000174     -0.000144      0.000040
      0.81294     -5.01067      8.29628        -0.000058     -0.000030     -0.000249
      2.01648      0.22491      3.39368        -0.000045      0.000037     -0.000004
      4.87005      1.87475      6.46747        -0.000075     -0.000126     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90743092 eV

  ML energy  without entropy=     -320.90743092  ML energy(sigma->0) =     -320.90743092

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.14815354 E(eV): -.32090743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2326  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29810   -14.07495   -14.09770     0.78060    -0.45744    -0.85229
  in kB     -28.47221   -28.02785   -28.07315     1.55442    -0.91091    -1.69719
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.472     -28.028     -28.073       1.555      -0.911      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07114      0.22569      6.51957        -0.000121      0.000143      0.000133
      0.96083     -3.86456      4.81508         0.001088      0.000444     -0.000284
      2.15063     -3.16990      4.93763         0.001095      0.000258      0.000399
      1.91336     -2.01553      4.89475         0.000254      0.000073      0.000008
     -1.18526      3.44967      8.96638         0.000431      0.000018      0.000250
      2.59768     -3.39912      5.91795         0.000083      0.000130      0.000194
     -1.13719      5.15436      4.82921         0.000015      0.000424      0.000010
     -4.24947     -3.35915      7.82950        -0.000264     -0.000060      0.000291
     -3.40814     -0.83903      7.89805        -0.000030     -0.000157     -0.000287
     -1.78970      0.16802      9.77907        -0.000208     -0.000400      0.000039
     -1.80368      1.37832      2.44947         0.000033     -0.000151     -0.000184
     -1.79216      1.15298      7.34071        -0.000017     -0.000015      0.000231
     -0.95192      1.81516      4.89426        -0.000397     -0.000356      0.000014
     -0.77802      3.50664      6.93145        -0.000295     -0.000032     -0.000263
     -0.79855     -1.31469      7.78249        -0.000043     -0.000070     -0.000089
     -0.58550     -1.03363     11.88040        -0.000141     -0.000167      0.000104
     -0.05699     -4.36813      4.66729         0.001318      0.001046     -0.000939
      0.63932     -3.50130      7.70775         0.000143      0.000002     -0.000108
      0.77784      5.62091      6.63935        -0.000192     -0.000034      0.000373
      0.75499      1.12435      2.93552        -0.000069      0.000023      0.000191
      0.84529     -1.82625      9.80943        -0.000193     -0.000100      0.000011
      0.83629      1.40181      6.87001        -0.000106      0.000109     -0.000168
      1.41066     -4.96609      9.79888        -0.000212     -0.000088     -0.000069
      1.88230     -1.21264      7.47055        -0.000064      0.000119      0.000120
      1.81578     -0.40765      4.86831         0.000254      0.000046      0.000052
     -2.12376      1.10512     12.18974         0.000045     -0.000043     -0.000042
      2.03483     -1.33095     12.14103        -0.000097     -0.000003     -0.000041
     -1.81257      5.86199      7.25663        -0.000234     -0.000094      0.000101
      3.34718      1.14868      3.33375        -0.000044      0.000016     -0.000322
      3.64649      0.88764      6.64398        -0.000059     -0.000005      0.000166
      4.47127      3.40141      6.94232         0.000066     -0.000077      0.000065
     -4.67062     -1.82361      8.16509        -0.000194      0.000058      0.000003
     -1.93474     -0.22968      8.19261        -0.000166     -0.000264     -0.000014
     -1.91885     -0.27817     11.34709        -0.000239     -0.000279      0.000171
     -0.72220      5.04009      6.38891        -0.000312      0.000068      0.000059
     -0.61466      1.92878      6.48416        -0.000368     -0.000078     -0.000069
     -0.57457      1.96342      3.31825        -0.000317     -0.000212      0.000152
      0.66783     -1.93184      8.20125        -0.000110     -0.000039     -0.000014
      0.70097     -1.93004     11.41313        -0.000167     -0.000140      0.000039
      0.81292     -5.01067      8.29624        -0.000053     -0.000030     -0.000241
      2.01647      0.22490      3.39369        -0.000044      0.000041     -0.000004
      4.87003      1.87473      6.46747        -0.000071     -0.000123     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90743474 eV

  ML energy  without entropy=     -320.90743474  ML energy(sigma->0) =     -320.90743474

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.14966002 E(eV): -.32090743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2327  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29727   -14.07455   -14.09808     0.78111    -0.45716    -0.85230
  in kB     -28.47056   -28.02705   -28.07392     1.55545    -0.91036    -1.69721
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.470     -28.027     -28.074       1.556      -0.910      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07112      0.22570      6.51960        -0.000119      0.000143      0.000128
      0.96133     -3.86441      4.81497         0.001048      0.000432     -0.000274
      2.15114     -3.16982      4.93780         0.001059      0.000252      0.000387
      1.91381     -2.01544      4.89479         0.000246      0.000072      0.000007
     -1.18450      3.44971      8.96677         0.000418      0.000017      0.000243
      2.59789     -3.39895      5.91829         0.000079      0.000127      0.000188
     -1.13723      5.15444      4.82921         0.000021      0.000418      0.000011
     -4.24951     -3.35916      7.82957        -0.000261     -0.000059      0.000284
     -3.40816     -0.83905      7.89802        -0.000027     -0.000156     -0.000287
     -1.78971      0.16794      9.77908        -0.000210     -0.000392      0.000040
     -1.80367      1.37830      2.44941         0.000032     -0.000149     -0.000177
     -1.79218      1.15299      7.34077        -0.000015     -0.000017      0.000225
     -0.95205      1.81509      4.89427        -0.000384     -0.000350      0.000014
     -0.77806      3.50663      6.93139        -0.000291     -0.000032     -0.000257
     -0.79858     -1.31470      7.78245        -0.000040     -0.000070     -0.000084
     -0.58555     -1.03368     11.88045        -0.000133     -0.000164      0.000098
     -0.05653     -4.36785      4.66699         0.001275      0.001020     -0.000909
      0.63933     -3.50130      7.70772         0.000142      0.000005     -0.000104
      0.77777      5.62093      6.63940        -0.000186     -0.000037      0.000371
      0.75496      1.12434      2.93560        -0.000066      0.000024      0.000181
      0.84519     -1.82628      9.80943        -0.000181     -0.000097      0.000012
      0.83624      1.40182      6.86994        -0.000102      0.000110     -0.000161
      1.41058     -4.96611      9.79886        -0.000204     -0.000087     -0.000067
      1.88227     -1.21262      7.47060        -0.000062      0.000117      0.000115
      1.81587     -0.40767      4.86833         0.000244      0.000048      0.000049
     -2.12376      1.10512     12.18973         0.000044     -0.000043     -0.000041
      2.03480     -1.33096     12.14100        -0.000096     -0.000001     -0.000037
     -1.81264      5.86196      7.25666        -0.000227     -0.000090      0.000098
      3.34716      1.14867      3.33366        -0.000043      0.000018     -0.000313
      3.64647      0.88763      6.64404        -0.000058     -0.000005      0.000160
      4.47127      3.40139      6.94235         0.000066     -0.000074      0.000062
     -4.67066     -1.82360      8.16510        -0.000187      0.000058      0.000003
     -1.93477     -0.22971      8.19261        -0.000161     -0.000261     -0.000015
     -1.91888     -0.27820     11.34711        -0.000234     -0.000274      0.000166
     -0.72226      5.04010      6.38891        -0.000302      0.000066      0.000060
     -0.61473      1.92877      6.48415        -0.000357     -0.000077     -0.000066
     -0.57463      1.96340      3.31828        -0.000309     -0.000209      0.000147
      0.66778     -1.93185      8.20125        -0.000101     -0.000039     -0.000015
      0.70093     -1.93007     11.41314        -0.000160     -0.000135      0.000038
      0.81290     -5.01067      8.29619        -0.000048     -0.000030     -0.000234
      2.01646      0.22489      3.39369        -0.000044      0.000043     -0.000005
      4.87001      1.87471      6.46746        -0.000067     -0.000120     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90743845 eV

  ML energy  without entropy=     -320.90743845  ML energy(sigma->0) =     -320.90743845

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.15116629 E(eV): -.32090744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2328  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29643   -14.07415   -14.09847     0.78163    -0.45688    -0.85230
  in kB     -28.46889   -28.02625   -28.07468     1.55649    -0.90980    -1.69721
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.469     -28.026     -28.075       1.557      -0.910      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07111      0.22571      6.51962        -0.000117      0.000142      0.000122
      0.96183     -3.86426      4.81486         0.001008      0.000420     -0.000265
      2.15165     -3.16974      4.93798         0.001023      0.000247      0.000375
      1.91427     -2.01534      4.89483         0.000238      0.000070      0.000006
     -1.18374      3.44974      8.96716         0.000404      0.000017      0.000237
      2.59810     -3.39878      5.91863         0.000076      0.000124      0.000183
     -1.13727      5.15452      4.82920         0.000027      0.000412      0.000011
     -4.24956     -3.35918      7.82965        -0.000257     -0.000059      0.000277
     -3.40818     -0.83907      7.89799        -0.000024     -0.000155     -0.000286
     -1.78971      0.16785      9.77909        -0.000213     -0.000384      0.000041
     -1.80366      1.37827      2.44935         0.000031     -0.000147     -0.000170
     -1.79219      1.15300      7.34083        -0.000013     -0.000018      0.000219
     -0.95218      1.81502      4.89427        -0.000372     -0.000345      0.000014
     -0.77811      3.50663      6.93133        -0.000288     -0.000032     -0.000252
     -0.79861     -1.31471      7.78240        -0.000037     -0.000069     -0.000079
     -0.58559     -1.03372     11.88049        -0.000125     -0.000162      0.000092
     -0.05607     -4.36756      4.66669         0.001233      0.000994     -0.000878
      0.63934     -3.50129      7.70769         0.000141      0.000009     -0.000100
      0.77771      5.62095      6.63945        -0.000180     -0.000040      0.000368
      0.75494      1.12433      2.93568        -0.000063      0.000026      0.000172
      0.84508     -1.82631      9.80944        -0.000169     -0.000094      0.000012
      0.83620      1.40183      6.86988        -0.000098      0.000110     -0.000154
      1.41050     -4.96613      9.79884        -0.000197     -0.000086     -0.000065
      1.88224     -1.21259      7.47065        -0.000060      0.000114      0.000109
      1.81596     -0.40768      4.86835         0.000234      0.000050      0.000046
     -2.12375      1.10512     12.18972         0.000043     -0.000044     -0.000040
      2.03478     -1.33098     12.14096        -0.000094      0.000001     -0.000034
     -1.81271      5.86192      7.25669        -0.000220     -0.000086      0.000095
      3.34714      1.14866      3.33357        -0.000041      0.000020     -0.000305
      3.64645      0.88762      6.64410        -0.000057     -0.000004      0.000154
      4.47127      3.40136      6.94237         0.000067     -0.000072      0.000058
     -4.67069     -1.82360      8.16510        -0.000180      0.000058      0.000002
     -1.93479     -0.22974      8.19261        -0.000156     -0.000258     -0.000017
     -1.91891     -0.27823     11.34713        -0.000229     -0.000268      0.000162
     -0.72231      5.04011      6.38890        -0.000293      0.000065      0.000062
     -0.61479      1.92876      6.48413        -0.000346     -0.000077     -0.000062
     -0.57468      1.96337      3.31830        -0.000301     -0.000206      0.000143
      0.66774     -1.93185      8.20124        -0.000092     -0.000040     -0.000016
      0.70088     -1.93009     11.41315        -0.000154     -0.000130      0.000037
      0.81288     -5.01068      8.29615        -0.000044     -0.000031     -0.000228
      2.01646      0.22488      3.39370        -0.000042      0.000046     -0.000006
      4.86998      1.87470      6.46746        -0.000063     -0.000117     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90744203 eV

  ML energy  without entropy=     -320.90744203  ML energy(sigma->0) =     -320.90744203

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.15267237 E(eV): -.32090744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2329  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29558   -14.07375   -14.09885     0.78215    -0.45660    -0.85230
  in kB     -28.46720   -28.02545   -28.07543     1.55752    -0.90925    -1.69722
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.467     -28.025     -28.075       1.558      -0.909      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07109      0.22571      6.51965        -0.000116      0.000141      0.000117
      0.96233     -3.86411      4.81474         0.000970      0.000408     -0.000255
      2.15215     -3.16966      4.93816         0.000987      0.000242      0.000362
      1.91472     -2.01525      4.89487         0.000230      0.000069      0.000005
     -1.18298      3.44978      8.96756         0.000390      0.000016      0.000230
      2.59830     -3.39861      5.91896         0.000072      0.000121      0.000178
     -1.13731      5.15460      4.82920         0.000033      0.000405      0.000012
     -4.24961     -3.35919      7.82972        -0.000254     -0.000060      0.000270
     -3.40821     -0.83909      7.89796        -0.000020     -0.000153     -0.000286
     -1.78972      0.16776      9.77910        -0.000215     -0.000376      0.000042
     -1.80365      1.37825      2.44929         0.000030     -0.000144     -0.000164
     -1.79221      1.15301      7.34089        -0.000011     -0.000020      0.000213
     -0.95231      1.81495      4.89427        -0.000359     -0.000339      0.000014
     -0.77815      3.50662      6.93127        -0.000285     -0.000031     -0.000246
     -0.79864     -1.31471      7.78235        -0.000034     -0.000069     -0.000074
     -0.58564     -1.03377     11.88054        -0.000117     -0.000159      0.000085
     -0.05561     -4.36728      4.66639         0.001189      0.000967     -0.000847
      0.63935     -3.50129      7.70766         0.000141      0.000012     -0.000095
      0.77764      5.62097      6.63950        -0.000174     -0.000044      0.000365
      0.75491      1.12432      2.93576        -0.000061      0.000027      0.000162
      0.84498     -1.82634      9.80944        -0.000158     -0.000091      0.000012
      0.83616      1.40183      6.86982        -0.000095      0.000110     -0.000148
      1.41042     -4.96614      9.79882        -0.000189     -0.000085     -0.000063
      1.88222     -1.21257      7.47070        -0.000058      0.000111      0.000104
      1.81606     -0.40769      4.86837         0.000224      0.000052      0.000043
     -2.12374      1.10512     12.18970         0.000042     -0.000044     -0.000039
      2.03476     -1.33099     12.14093        -0.000092      0.000002     -0.000030
     -1.81278      5.86188      7.25671        -0.000214     -0.000082      0.000093
      3.34713      1.14865      3.33348        -0.000039      0.000021     -0.000297
      3.64643      0.88761      6.64416        -0.000055     -0.000002      0.000148
      4.47127      3.40134      6.94239         0.000066     -0.000070      0.000055
     -4.67073     -1.82359      8.16510        -0.000174      0.000057      0.000001
     -1.93482     -0.22976      8.19261        -0.000151     -0.000255     -0.000019
     -1.91894     -0.27825     11.34715        -0.000224     -0.000263      0.000158
     -0.72237      5.04012      6.38890        -0.000283      0.000063      0.000064
     -0.61485      1.92875      6.48412        -0.000335     -0.000076     -0.000058
     -0.57473      1.96335      3.31833        -0.000293     -0.000202      0.000138
      0.66770     -1.93186      8.20124        -0.000082     -0.000041     -0.000016
      0.70084     -1.93011     11.41316        -0.000148     -0.000124      0.000036
      0.81285     -5.01068      8.29611        -0.000039     -0.000031     -0.000222
      2.01645      0.22487      3.39371        -0.000040      0.000048     -0.000007
      4.86996      1.87468      6.46746        -0.000060     -0.000114     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90744551 eV

  ML energy  without entropy=     -320.90744551  ML energy(sigma->0) =     -320.90744551

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.15417825 E(eV): -.32090745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2330  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29473   -14.07334   -14.09922     0.78268    -0.45633    -0.85231
  in kB     -28.46550   -28.02465   -28.07619     1.55857    -0.90870    -1.69722
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.465     -28.025     -28.076       1.559      -0.909      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07107      0.22572      6.51968        -0.000114      0.000140      0.000111
      0.96283     -3.86397      4.81463         0.000936      0.000398     -0.000244
      2.15266     -3.16957      4.93833         0.000951      0.000237      0.000349
      1.91517     -2.01515      4.89491         0.000222      0.000067      0.000004
     -1.18222      3.44981      8.96795         0.000376      0.000015      0.000224
      2.59851     -3.39844      5.91930         0.000068      0.000118      0.000173
     -1.13735      5.15469      4.82920         0.000038      0.000399      0.000012
     -4.24965     -3.35921      7.82979        -0.000250     -0.000061      0.000264
     -3.40823     -0.83911      7.89793        -0.000017     -0.000152     -0.000285
     -1.78973      0.16767      9.77911        -0.000217     -0.000368      0.000043
     -1.80364      1.37822      2.44923         0.000029     -0.000142     -0.000158
     -1.79223      1.15302      7.34095        -0.000008     -0.000022      0.000207
     -0.95244      1.81488      4.89427        -0.000346     -0.000333      0.000014
     -0.77820      3.50662      6.93121        -0.000281     -0.000031     -0.000241
     -0.79867     -1.31472      7.78231        -0.000031     -0.000068     -0.000069
     -0.58569     -1.03381     11.88058        -0.000110     -0.000157      0.000077
     -0.05515     -4.36699      4.66610         0.001143      0.000939     -0.000817
      0.63936     -3.50129      7.70763         0.000140      0.000015     -0.000089
      0.77758      5.62099      6.63955        -0.000168     -0.000047      0.000362
      0.75488      1.12431      2.93584        -0.000058      0.000029      0.000153
      0.84487     -1.82637      9.80944        -0.000147     -0.000087      0.000012
      0.83612      1.40184      6.86976        -0.000091      0.000109     -0.000141
      1.41035     -4.96616      9.79880        -0.000182     -0.000084     -0.000060
      1.88219     -1.21254      7.47076        -0.000056      0.000108      0.000099
      1.81615     -0.40770      4.86840         0.000215      0.000054      0.000041
     -2.12373      1.10512     12.18969         0.000041     -0.000044     -0.000039
      2.03473     -1.33101     12.14090        -0.000091      0.000004     -0.000026
     -1.81285      5.86185      7.25674        -0.000208     -0.000078      0.000090
      3.34711      1.14865      3.33338        -0.000038      0.000023     -0.000288
      3.64641      0.88761      6.64422        -0.000052     -0.000000      0.000141
      4.47127      3.40132      6.94242         0.000066     -0.000068      0.000052
     -4.67077     -1.82359      8.16510        -0.000168      0.000057      0.000001
     -1.93485     -0.22979      8.19261        -0.000146     -0.000251     -0.000021
     -1.91897     -0.27828     11.34717        -0.000219     -0.000258      0.000154
     -0.72242      5.04013      6.38890        -0.000274      0.000062      0.000065
     -0.61491      1.92874      6.48411        -0.000324     -0.000075     -0.000055
     -0.57478      1.96332      3.31835        -0.000286     -0.000198      0.000133
      0.66766     -1.93187      8.20123        -0.000073     -0.000041     -0.000017
      0.70080     -1.93014     11.41316        -0.000142     -0.000118      0.000036
      0.81283     -5.01068      8.29607        -0.000035     -0.000031     -0.000217
      2.01644      0.22486      3.39371        -0.000037      0.000049     -0.000009
      4.86994      1.87466      6.46745        -0.000058     -0.000112     -0.000040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90744886 eV

  ML energy  without entropy=     -320.90744886  ML energy(sigma->0) =     -320.90744886

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.15568394 E(eV): -.32090745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2331  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29391   -14.07301   -14.09960     0.78315    -0.45603    -0.85230
  in kB     -28.46387   -28.02400   -28.07694     1.55950    -0.90811    -1.69720
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.464     -28.024     -28.077       1.560      -0.908      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07105      0.22573      6.51971        -0.000113      0.000139      0.000106
      0.96333     -3.86382      4.81452         0.000903      0.000389     -0.000234
      2.15316     -3.16949      4.93851         0.000915      0.000232      0.000337
      1.91563     -2.01505      4.89496         0.000214      0.000065      0.000003
     -1.18146      3.44985      8.96835         0.000362      0.000014      0.000216
      2.59871     -3.39826      5.91964         0.000064      0.000115      0.000167
     -1.13739      5.15477      4.82920         0.000044      0.000393      0.000011
     -4.24970     -3.35922      7.82987        -0.000246     -0.000061      0.000257
     -3.40826     -0.83913      7.89790        -0.000014     -0.000151     -0.000284
     -1.78974      0.16759      9.77912        -0.000219     -0.000360      0.000043
     -1.80363      1.37819      2.44917         0.000027     -0.000139     -0.000152
     -1.79225      1.15303      7.34102        -0.000006     -0.000024      0.000201
     -0.95257      1.81480      4.89428        -0.000333     -0.000327      0.000013
     -0.77824      3.50662      6.93115        -0.000278     -0.000030     -0.000235
     -0.79870     -1.31474      7.78226        -0.000029     -0.000068     -0.000064
     -0.58574     -1.03386     11.88063        -0.000104     -0.000154      0.000070
     -0.05469     -4.36671      4.66580         0.001105      0.000922     -0.000789
      0.63937     -3.50128      7.70760         0.000139      0.000017     -0.000084
      0.77751      5.62101      6.63960        -0.000161     -0.000049      0.000359
      0.75485      1.12429      2.93591        -0.000055      0.000031      0.000143
      0.84477     -1.82641      9.80945        -0.000136     -0.000084      0.000012
      0.83608      1.40185      6.86969        -0.000087      0.000109     -0.000135
      1.41027     -4.96618      9.79878        -0.000174     -0.000082     -0.000058
      1.88216     -1.21251      7.47081        -0.000054      0.000105      0.000094
      1.81624     -0.40772      4.86842         0.000205      0.000055      0.000038
     -2.12372      1.10512     12.18968         0.000040     -0.000045     -0.000038
      2.03471     -1.33102     12.14087        -0.000088      0.000005     -0.000022
     -1.81292      5.86181      7.25677        -0.000201     -0.000073      0.000088
      3.34709      1.14864      3.33329        -0.000036      0.000025     -0.000280
      3.64640      0.88760      6.64428        -0.000049      0.000002      0.000135
      4.47127      3.40130      6.94244         0.000066     -0.000067      0.000049
     -4.67081     -1.82358      8.16510        -0.000162      0.000057     -0.000000
     -1.93488     -0.22982      8.19261        -0.000141     -0.000247     -0.000022
     -1.91901     -0.27831     11.34719        -0.000213     -0.000253      0.000151
     -0.72248      5.04014      6.38890        -0.000264      0.000060      0.000067
     -0.61498      1.92873      6.48409        -0.000314     -0.000073     -0.000052
     -0.57483      1.96330      3.31838        -0.000278     -0.000193      0.000129
      0.66761     -1.93187      8.20123        -0.000064     -0.000041     -0.000017
      0.70075     -1.93016     11.41317        -0.000135     -0.000113      0.000034
      0.81281     -5.01068      8.29603        -0.000041     -0.000042     -0.000209
      2.01643      0.22485      3.39372        -0.000035      0.000051     -0.000010
      4.86992      1.87465      6.46745        -0.000055     -0.000109     -0.000039
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90745210 eV

  ML energy  without entropy=     -320.90745210  ML energy(sigma->0) =     -320.90745210

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.15718944 E(eV): -.32090745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2332  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29304   -14.07261   -14.09998     0.78368    -0.45576    -0.85230
  in kB     -28.46213   -28.02319   -28.07769     1.56056    -0.90756    -1.69720
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.462     -28.023     -28.078       1.561      -0.908      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07103      0.22574      6.51974        -0.000112      0.000137      0.000101
      0.96383     -3.86367      4.81440         0.000873      0.000381     -0.000223
      2.15367     -3.16941      4.93869         0.000878      0.000227      0.000326
      1.91608     -2.01496      4.89500         0.000206      0.000063      0.000002
     -1.18070      3.44988      8.96874         0.000349      0.000013      0.000209
      2.59892     -3.39809      5.91997         0.000060      0.000112      0.000161
     -1.13742      5.15485      4.82919         0.000050      0.000387      0.000011
     -4.24975     -3.35923      7.82994        -0.000242     -0.000061      0.000250
     -3.40828     -0.83915      7.89787        -0.000011     -0.000150     -0.000283
     -1.78975      0.16750      9.77913        -0.000220     -0.000351      0.000042
     -1.80361      1.37817      2.44911         0.000025     -0.000137     -0.000147
     -1.79226      1.15304      7.34108        -0.000004     -0.000026      0.000196
     -0.95270      1.81473      4.89428        -0.000320     -0.000321      0.000013
     -0.77829      3.50661      6.93109        -0.000274     -0.000029     -0.000230
     -0.79873     -1.31475      7.78221        -0.000027     -0.000067     -0.000059
     -0.58579     -1.03391     11.88067        -0.000099     -0.000150      0.000062
     -0.05424     -4.36642      4.66550         0.001055      0.000893     -0.000759
      0.63939     -3.50128      7.70758         0.000138      0.000017     -0.000078
      0.77745      5.62103      6.63966        -0.000154     -0.000052      0.000356
      0.75482      1.12428      2.93599        -0.000052      0.000032      0.000134
      0.84467     -1.82644      9.80945        -0.000125     -0.000081      0.000011
      0.83604      1.40186      6.86963        -0.000083      0.000109     -0.000128
      1.41019     -4.96620      9.79876        -0.000167     -0.000081     -0.000056
      1.88214     -1.21248      7.47086        -0.000051      0.000103      0.000088
      1.81633     -0.40773      4.86844         0.000195      0.000057      0.000036
     -2.12371      1.10512     12.18967         0.000038     -0.000045     -0.000036
      2.03469     -1.33103     12.14084        -0.000086      0.000007     -0.000018
     -1.81299      5.86177      7.25680        -0.000195     -0.000069      0.000086
      3.34707      1.14863      3.33320        -0.000035      0.000026     -0.000271
      3.64638      0.88759      6.64434        -0.000046      0.000004      0.000129
      4.47127      3.40127      6.94246         0.000066     -0.000066      0.000046
     -4.67084     -1.82358      8.16511        -0.000156      0.000056     -0.000001
     -1.93491     -0.22984      8.19262        -0.000136     -0.000243     -0.000024
     -1.91904     -0.27834     11.34721        -0.000207     -0.000250      0.000148
     -0.72253      5.04015      6.38889        -0.000254      0.000057      0.000068
     -0.61504      1.92873      6.48408        -0.000303     -0.000072     -0.000049
     -0.57488      1.96327      3.31840        -0.000271     -0.000189      0.000124
      0.66757     -1.93188      8.20122        -0.000055     -0.000040     -0.000016
      0.70071     -1.93018     11.41318        -0.000127     -0.000107      0.000033
      0.81279     -5.01069      8.29599        -0.000037     -0.000041     -0.000204
      2.01643      0.22484      3.39372        -0.000032      0.000052     -0.000013
      4.86990      1.87463      6.46744        -0.000052     -0.000107     -0.000038
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90745523 eV

  ML energy  without entropy=     -320.90745523  ML energy(sigma->0) =     -320.90745523

      MLFF:  cpu time      0.0099: real time      0.0214
     LOOP+:  cpu time      0.0099: real time      0.0214

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.15869475 E(eV): -.32090746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2333  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29216   -14.07221   -14.10035     0.78421    -0.45548    -0.85230
  in kB     -28.46038   -28.02239   -28.07843     1.56162    -0.90700    -1.69721
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.460     -28.022     -28.078       1.562      -0.907      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07101      0.22575      6.51977        -0.000110      0.000136      0.000096
      0.96433     -3.86352      4.81429         0.000841      0.000372     -0.000212
      2.15417     -3.16932      4.93886         0.000843      0.000222      0.000315
      1.91653     -2.01486      4.89504         0.000198      0.000060      0.000001
     -1.17994      3.44992      8.96914         0.000335      0.000012      0.000202
      2.59912     -3.39792      5.92031         0.000056      0.000110      0.000155
     -1.13746      5.15494      4.82919         0.000055      0.000380      0.000011
     -4.24980     -3.35925      7.83002        -0.000238     -0.000061      0.000244
     -3.40830     -0.83918      7.89784        -0.000008     -0.000148     -0.000282
     -1.78976      0.16741      9.77914        -0.000222     -0.000343      0.000040
     -1.80360      1.37814      2.44905         0.000023     -0.000134     -0.000141
     -1.79228      1.15305      7.34114        -0.000002     -0.000027      0.000190
     -0.95283      1.81466      4.89428        -0.000307     -0.000315      0.000013
     -0.77834      3.50661      6.93103        -0.000271     -0.000028     -0.000225
     -0.79876     -1.31476      7.78217        -0.000024     -0.000066     -0.000054
     -0.58583     -1.03395     11.88071        -0.000096     -0.000145      0.000054
     -0.05378     -4.36613      4.66520         0.001008      0.000864     -0.000729
      0.63940     -3.50128      7.70755         0.000137      0.000015     -0.000072
      0.77738      5.62105      6.63971        -0.000146     -0.000054      0.000352
      0.75480      1.12427      2.93607        -0.000049      0.000033      0.000125
      0.84457     -1.82647      9.80946        -0.000114     -0.000078      0.000010
      0.83600      1.40187      6.86957        -0.000079      0.000108     -0.000121
      1.41011     -4.96622      9.79874        -0.000159     -0.000080     -0.000054
      1.88211     -1.21246      7.47091        -0.000049      0.000100      0.000083
      1.81642     -0.40774      4.86846         0.000185      0.000059      0.000034
     -2.12370      1.10512     12.18965         0.000037     -0.000044     -0.000035
      2.03466     -1.33105     12.14081        -0.000083      0.000008     -0.000014
     -1.81306      5.86173      7.25682        -0.000189     -0.000065      0.000084
      3.34706      1.14862      3.33311        -0.000035      0.000028     -0.000263
      3.64636      0.88758      6.64440        -0.000044      0.000005      0.000122
      4.47127      3.40125      6.94249         0.000065     -0.000064      0.000043
     -4.67088     -1.82357      8.16511        -0.000150      0.000055     -0.000001
     -1.93494     -0.22987      8.19262        -0.000131     -0.000239     -0.000025
     -1.91907     -0.27837     11.34723        -0.000201     -0.000247      0.000145
     -0.72259      5.04016      6.38889        -0.000244      0.000055      0.000069
     -0.61510      1.92872      6.48407        -0.000292     -0.000071     -0.000046
     -0.57493      1.96325      3.31842        -0.000264     -0.000184      0.000120
      0.66753     -1.93189      8.20121        -0.000046     -0.000039     -0.000015
      0.70067     -1.93021     11.41319        -0.000119     -0.000102      0.000031
      0.81276     -5.01069      8.29595        -0.000032     -0.000038     -0.000199
      2.01642      0.22483      3.39373        -0.000029      0.000054     -0.000015
      4.86988      1.87461      6.46744        -0.000049     -0.000104     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90745824 eV

  ML energy  without entropy=     -320.90745824  ML energy(sigma->0) =     -320.90745824

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.16019986 E(eV): -.32090746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2334  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29127   -14.07180   -14.10072     0.78474    -0.45520    -0.85230
  in kB     -28.45862   -28.02158   -28.07917     1.56268    -0.90645    -1.69721
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.458     -28.022     -28.079       1.563      -0.906      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07099      0.22576      6.51980        -0.000108      0.000135      0.000091
      0.96483     -3.86337      4.81417         0.000804      0.000360     -0.000203
      2.15468     -3.16924      4.93904         0.000808      0.000217      0.000304
      1.91698     -2.01476      4.89508         0.000190      0.000059      0.000001
     -1.17918      3.44995      8.96953         0.000322      0.000011      0.000195
      2.59932     -3.39774      5.92065         0.000051      0.000107      0.000148
     -1.13750      5.15502      4.82919         0.000060      0.000374      0.000012
     -4.24985     -3.35926      7.83009        -0.000234     -0.000060      0.000237
     -3.40833     -0.83920      7.89781        -0.000006     -0.000147     -0.000280
     -1.78977      0.16732      9.77915        -0.000223     -0.000335      0.000038
     -1.80359      1.37811      2.44900         0.000021     -0.000132     -0.000136
     -1.79230      1.15306      7.34120         0.000000     -0.000029      0.000185
     -0.95296      1.81458      4.89428        -0.000294     -0.000309      0.000013
     -0.77839      3.50660      6.93096        -0.000267     -0.000027     -0.000219
     -0.79879     -1.31477      7.78212        -0.000022     -0.000065     -0.000049
     -0.58588     -1.03400     11.88076        -0.000093     -0.000140      0.000047
     -0.05332     -4.36584      4.66490         0.000965      0.000837     -0.000699
      0.63941     -3.50127      7.70752         0.000136      0.000012     -0.000066
      0.77732      5.62107      6.63977        -0.000138     -0.000056      0.000349
      0.75477      1.12426      2.93615        -0.000046      0.000035      0.000116
      0.84446     -1.82650      9.80946        -0.000104     -0.000075      0.000009
      0.83596      1.40188      6.86950        -0.000075      0.000108     -0.000115
      1.41003     -4.96624      9.79873        -0.000152     -0.000079     -0.000053
      1.88208     -1.21243      7.47096        -0.000046      0.000098      0.000077
      1.81651     -0.40775      4.86848         0.000176      0.000061      0.000032
     -2.12369      1.10512     12.18964         0.000036     -0.000044     -0.000034
      2.03464     -1.33106     12.14078        -0.000081      0.000010     -0.000010
     -1.81313      5.86170      7.25685        -0.000182     -0.000061      0.000081
      3.34704      1.14862      3.33301        -0.000034      0.000029     -0.000254
      3.64634      0.88758      6.64446        -0.000042      0.000007      0.000116
      4.47127      3.40123      6.94251         0.000065     -0.000063      0.000040
     -4.67092     -1.82357      8.16511        -0.000144      0.000054     -0.000002
     -1.93497     -0.22990      8.19262        -0.000126     -0.000235     -0.000025
     -1.91910     -0.27840     11.34725        -0.000195     -0.000244      0.000143
     -0.72264      5.04017      6.38889        -0.000234      0.000054      0.000070
     -0.61516      1.92871      6.48405        -0.000282     -0.000069     -0.000044
     -0.57498      1.96322      3.31845        -0.000256     -0.000180      0.000116
      0.66749     -1.93189      8.20121        -0.000038     -0.000037     -0.000013
      0.70062     -1.93023     11.41320        -0.000110     -0.000098      0.000028
      0.81274     -5.01069      8.29591        -0.000028     -0.000035     -0.000193
      2.01641      0.22481      3.39373        -0.000027      0.000056     -0.000018
      4.86986      1.87460      6.46744        -0.000046     -0.000102     -0.000035
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90746114 eV

  ML energy  without entropy=     -320.90746114  ML energy(sigma->0) =     -320.90746114

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.16170478 E(eV): -.32090746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2335  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29038   -14.07139   -14.10109     0.78527    -0.45492    -0.85230
  in kB     -28.45684   -28.02077   -28.07991     1.56374    -0.90589    -1.69721
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.457     -28.021     -28.080       1.564      -0.906      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07097      0.22577      6.51983        -0.000106      0.000133      0.000086
      0.96533     -3.86322      4.81406         0.000763      0.000347     -0.000194
      2.15518     -3.16916      4.93921         0.000774      0.000211      0.000292
      1.91744     -2.01466      4.89512         0.000182      0.000057      0.000000
     -1.17843      3.44998      8.96993         0.000308      0.000010      0.000188
      2.59952     -3.39757      5.92098         0.000048      0.000105      0.000143
     -1.13753      5.15511      4.82919         0.000066      0.000367      0.000012
     -4.24990     -3.35928      7.83017        -0.000230     -0.000058      0.000230
     -3.40835     -0.83922      7.89777        -0.000004     -0.000146     -0.000279
     -1.78978      0.16723      9.77916        -0.000224     -0.000327      0.000035
     -1.80358      1.37809      2.44894         0.000018     -0.000129     -0.000131
     -1.79232      1.15306      7.34126         0.000003     -0.000030      0.000179
     -0.95310      1.81451      4.89429        -0.000281     -0.000303      0.000013
     -0.77843      3.50660      6.93090        -0.000263     -0.000027     -0.000213
     -0.79882     -1.31478      7.78208        -0.000019     -0.000065     -0.000044
     -0.58593     -1.03404     11.88080        -0.000092     -0.000134      0.000039
     -0.05286     -4.36556      4.66460         0.000926      0.000813     -0.000668
      0.63942     -3.50127      7.70749         0.000135      0.000008     -0.000060
      0.77726      5.62109      6.63982        -0.000131     -0.000058      0.000346
      0.75474      1.12425      2.93623        -0.000043      0.000036      0.000107
      0.84436     -1.82653      9.80946        -0.000094     -0.000072      0.000008
      0.83592      1.40188      6.86944        -0.000071      0.000107     -0.000108
      1.40995     -4.96625      9.79871        -0.000145     -0.000078     -0.000052
      1.88206     -1.21240      7.47101        -0.000043      0.000096      0.000071
      1.81660     -0.40777      4.86850         0.000166      0.000063      0.000031
     -2.12369      1.10512     12.18963         0.000035     -0.000044     -0.000033
      2.03461     -1.33108     12.14075        -0.000079      0.000011     -0.000007
     -1.81320      5.86166      7.25688        -0.000176     -0.000057      0.000078
      3.34702      1.14861      3.33292        -0.000034      0.000031     -0.000246
      3.64633      0.88757      6.64452        -0.000042      0.000007      0.000110
      4.47127      3.40121      6.94253         0.000064     -0.000061      0.000037
     -4.67096     -1.82356      8.16511        -0.000137      0.000052     -0.000003
     -1.93500     -0.22992      8.19262        -0.000122     -0.000231     -0.000025
     -1.91914     -0.27843     11.34727        -0.000189     -0.000241      0.000141
     -0.72270      5.04018      6.38889        -0.000224      0.000052      0.000071
     -0.61523      1.92870      6.48404        -0.000271     -0.000068     -0.000042
     -0.57503      1.96319      3.31847        -0.000249     -0.000176      0.000112
      0.66745     -1.93190      8.20120        -0.000031     -0.000034     -0.000010
      0.70058     -1.93025     11.41321        -0.000101     -0.000095      0.000025
      0.81272     -5.01069      8.29587        -0.000023     -0.000031     -0.000187
      2.01640      0.22480      3.39373        -0.000025      0.000058     -0.000020
      4.86983      1.87458      6.46743        -0.000042     -0.000099     -0.000034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90746392 eV

  ML energy  without entropy=     -320.90746392  ML energy(sigma->0) =     -320.90746392

      MLFF:  cpu time      0.0104: real time      0.0130
     LOOP+:  cpu time      0.0104: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.16320951 E(eV): -.32090746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2336  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28948   -14.07098   -14.10146     0.78581    -0.45464    -0.85230
  in kB     -28.45506   -28.01995   -28.08065     1.56480    -0.90534    -1.69721
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.19 kB
  Total+kin.   -28.455     -28.020     -28.081       1.565      -0.905      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07095      0.22578      6.51986        -0.000103      0.000132      0.000081
      0.96582     -3.86307      4.81395         0.000723      0.000334     -0.000185
      2.15569     -3.16907      4.93939         0.000740      0.000205      0.000279
      1.91789     -2.01456      4.89515         0.000174      0.000056      0.000000
     -1.17767      3.45002      8.97033         0.000295      0.000010      0.000182
      2.59973     -3.39740      5.92132         0.000045      0.000102      0.000138
     -1.13757      5.15519      4.82918         0.000071      0.000361      0.000013
     -4.24995     -3.35929      7.83024        -0.000226     -0.000055      0.000223
     -3.40837     -0.83925      7.89774        -0.000002     -0.000146     -0.000277
     -1.78979      0.16714      9.77917        -0.000225     -0.000319      0.000032
     -1.80357      1.37806      2.44888         0.000016     -0.000127     -0.000126
     -1.79233      1.15307      7.34132         0.000005     -0.000031      0.000174
     -0.95323      1.81444      4.89429        -0.000268     -0.000297      0.000013
     -0.77848      3.50659      6.93084        -0.000260     -0.000027     -0.000207
     -0.79885     -1.31479      7.78203        -0.000015     -0.000064     -0.000039
     -0.58598     -1.03409     11.88085        -0.000090     -0.000128      0.000032
     -0.05241     -4.36527      4.66431         0.000887      0.000788     -0.000637
      0.63944     -3.50127      7.70746         0.000134      0.000004     -0.000054
      0.77719      5.62110      6.63988        -0.000123     -0.000061      0.000342
      0.75471      1.12424      2.93630        -0.000040      0.000037      0.000099
      0.84426     -1.82656      9.80947        -0.000083     -0.000068      0.000007
      0.83588      1.40189      6.86938        -0.000067      0.000106     -0.000101
      1.40987     -4.96627      9.79869        -0.000138     -0.000077     -0.000051
      1.88203     -1.21238      7.47106        -0.000039      0.000094      0.000065
      1.81669     -0.40778      4.86852         0.000157      0.000064      0.000029
     -2.12368      1.10512     12.18961         0.000034     -0.000044     -0.000031
      2.03459     -1.33109     12.14072        -0.000076      0.000012     -0.000003
     -1.81328      5.86162      7.25690        -0.000169     -0.000055      0.000075
      3.34700      1.14860      3.33283        -0.000033      0.000032     -0.000237
      3.64631      0.88756      6.64458        -0.000041      0.000008      0.000104
      4.47127      3.40118      6.94256         0.000064     -0.000058      0.000034
     -4.67099     -1.82356      8.16511        -0.000130      0.000051     -0.000004
     -1.93503     -0.22995      8.19262        -0.000117     -0.000227     -0.000024
     -1.91917     -0.27846     11.34729        -0.000183     -0.000238      0.000138
     -0.72275      5.04019      6.38889        -0.000214      0.000051      0.000071
     -0.61529      1.92869      6.48402        -0.000261     -0.000066     -0.000040
     -0.57508      1.96317      3.31850        -0.000242     -0.000173      0.000107
      0.66741     -1.93191      8.20120        -0.000024     -0.000031     -0.000007
      0.70054     -1.93028     11.41322        -0.000091     -0.000092      0.000022
      0.81270     -5.01070      8.29582        -0.000019     -0.000028     -0.000181
      2.01640      0.22479      3.39374        -0.000024      0.000060     -0.000022
      4.86981      1.87456      6.46743        -0.000039     -0.000096     -0.000033
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90746659 eV

  ML energy  without entropy=     -320.90746659  ML energy(sigma->0) =     -320.90746659

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.16471405 E(eV): -.32090747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2337  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28858   -14.07057   -14.10183     0.78634    -0.45437    -0.85230
  in kB     -28.45325   -28.01913   -28.08137     1.56587    -0.90479    -1.69720
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.453     -28.019     -28.081       1.566      -0.905      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07094      0.22579      6.51988        -0.000100      0.000131      0.000076
      0.96632     -3.86292      4.81383         0.000687      0.000324     -0.000175
      2.15619     -3.16899      4.93957         0.000705      0.000199      0.000266
      1.91834     -2.01447      4.89519         0.000166      0.000055     -0.000000
     -1.17691      3.45005      8.97072         0.000281      0.000009      0.000175
      2.59993     -3.39722      5.92166         0.000041      0.000099      0.000132
     -1.13761      5.15528      4.82918         0.000076      0.000354      0.000014
     -4.25000     -3.35931      7.83032        -0.000222     -0.000052      0.000217
     -3.40839     -0.83927      7.89770         0.000000     -0.000145     -0.000275
     -1.78980      0.16705      9.77918        -0.000225     -0.000311      0.000028
     -1.80356      1.37803      2.44882         0.000014     -0.000125     -0.000120
     -1.79235      1.15308      7.34139         0.000008     -0.000032      0.000168
     -0.95336      1.81436      4.89429        -0.000255     -0.000290      0.000013
     -0.77853      3.50659      6.93078        -0.000256     -0.000027     -0.000202
     -0.79888     -1.31480      7.78198        -0.000012     -0.000064     -0.000034
     -0.58602     -1.03414     11.88089        -0.000088     -0.000123      0.000025
     -0.05195     -4.36498      4.66401         0.000845      0.000762     -0.000606
      0.63945     -3.50126      7.70743         0.000133      0.000001     -0.000049
      0.77713      5.62112      6.63993        -0.000116     -0.000063      0.000338
      0.75468      1.12423      2.93638        -0.000038      0.000039      0.000091
      0.84416     -1.82659      9.80947        -0.000073     -0.000065      0.000006
      0.83584      1.40190      6.86932        -0.000063      0.000106     -0.000094
      1.40980     -4.96629      9.79867        -0.000131     -0.000076     -0.000050
      1.88201     -1.21235      7.47111        -0.000036      0.000092      0.000060
      1.81678     -0.40779      4.86855         0.000148      0.000066      0.000027
     -2.12367      1.10512     12.18960         0.000033     -0.000044     -0.000030
      2.03457     -1.33110     12.14069        -0.000075      0.000014      0.000000
     -1.81335      5.86159      7.25693        -0.000161     -0.000052      0.000072
      3.34699      1.14859      3.33274        -0.000032      0.000034     -0.000228
      3.64629      0.88755      6.64463        -0.000042      0.000008      0.000098
      4.47127      3.40116      6.94258         0.000063     -0.000055      0.000031
     -4.67103     -1.82355      8.16511        -0.000123      0.000049     -0.000004
     -1.93506     -0.22998      8.19262        -0.000113     -0.000223     -0.000024
     -1.91920     -0.27849     11.34731        -0.000178     -0.000235      0.000135
     -0.72281      5.04020      6.38889        -0.000204      0.000050      0.000072
     -0.61535      1.92868      6.48401        -0.000250     -0.000064     -0.000038
     -0.57513      1.96314      3.31852        -0.000234     -0.000169      0.000103
      0.66737     -1.93191      8.20119        -0.000017     -0.000028     -0.000004
      0.70050     -1.93030     11.41323        -0.000081     -0.000090      0.000019
      0.81268     -5.01070      8.29578        -0.000014     -0.000025     -0.000174
      2.01639      0.22478      3.39374        -0.000023      0.000062     -0.000024
      4.86979      1.87454      6.46743        -0.000035     -0.000093     -0.000033
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90746915 eV

  ML energy  without entropy=     -320.90746915  ML energy(sigma->0) =     -320.90746915

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.16621839 E(eV): -.32090747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2338  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28766   -14.07016   -14.10219     0.78688    -0.45409    -0.85229
  in kB     -28.45142   -28.01831   -28.08210     1.56694    -0.90424    -1.69719
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.451     -28.018     -28.082       1.567      -0.904      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07092      0.22580      6.51991        -0.000096      0.000131      0.000071
      0.96682     -3.86277      4.81372         0.000657      0.000316     -0.000166
      2.15669     -3.16890      4.93974         0.000668      0.000192      0.000254
      1.91879     -2.01437      4.89523         0.000158      0.000053     -0.000000
     -1.17615      3.45009      8.97112         0.000268      0.000008      0.000169
      2.60013     -3.39705      5.92199         0.000038      0.000097      0.000127
     -1.13764      5.15536      4.82918         0.000081      0.000347      0.000014
     -4.25005     -3.35932      7.83039        -0.000218     -0.000049      0.000210
     -3.40842     -0.83929      7.89767         0.000002     -0.000144     -0.000274
     -1.78981      0.16696      9.77919        -0.000226     -0.000303      0.000026
     -1.80355      1.37800      2.44876         0.000012     -0.000122     -0.000114
     -1.79237      1.15309      7.34145         0.000010     -0.000032      0.000162
     -0.95349      1.81429      4.89429        -0.000242     -0.000284      0.000013
     -0.77858      3.50659      6.93072        -0.000252     -0.000027     -0.000196
     -0.79890     -1.31481      7.78194        -0.000008     -0.000063     -0.000029
     -0.58607     -1.03418     11.88093        -0.000085     -0.000118      0.000019
     -0.05149     -4.36469      4.66371         0.000799      0.000734     -0.000576
      0.63947     -3.50126      7.70740         0.000131     -0.000001     -0.000044
      0.77706      5.62114      6.63999        -0.000110     -0.000066      0.000335
      0.75466      1.12422      2.93646        -0.000036      0.000040      0.000083
      0.84406     -1.82662      9.80947        -0.000063     -0.000062      0.000006
      0.83580      1.40191      6.86926        -0.000059      0.000105     -0.000088
      1.40972     -4.96631      9.79865        -0.000124     -0.000075     -0.000049
      1.88198     -1.21232      7.47116        -0.000033      0.000089      0.000054
      1.81688     -0.40780      4.86857         0.000138      0.000069      0.000024
     -2.12366      1.10512     12.18959         0.000032     -0.000045     -0.000030
      2.03454     -1.33112     12.14066        -0.000073      0.000015      0.000003
     -1.81342      5.86155      7.25696        -0.000154     -0.000050      0.000068
      3.34697      1.14859      3.33264        -0.000031      0.000035     -0.000220
      3.64627      0.88755      6.64469        -0.000042      0.000008      0.000092
      4.47127      3.40114      6.94260         0.000063     -0.000052      0.000028
     -4.67107     -1.82355      8.16512        -0.000115      0.000047     -0.000004
     -1.93509     -0.23001      8.19262        -0.000109     -0.000219     -0.000023
     -1.91923     -0.27852     11.34733        -0.000174     -0.000231      0.000132
     -0.72286      5.04021      6.38888        -0.000193      0.000049      0.000072
     -0.61541      1.92867      6.48400        -0.000240     -0.000063     -0.000036
     -0.57519      1.96312      3.31855        -0.000226     -0.000166      0.000099
      0.66732     -1.93192      8.20119        -0.000011     -0.000025     -0.000001
      0.70045     -1.93032     11.41324        -0.000072     -0.000088      0.000015
      0.81266     -5.01070      8.29574        -0.000010     -0.000024     -0.000166
      2.01638      0.22478      3.39375        -0.000022      0.000064     -0.000026
      4.86977      1.87453      6.46742        -0.000031     -0.000090     -0.000033
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90747159 eV

  ML energy  without entropy=     -320.90747159  ML energy(sigma->0) =     -320.90747159

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.16772255 E(eV): -.32090747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2339  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28673   -14.06974   -14.10255     0.78742    -0.45382    -0.85228
  in kB     -28.44957   -28.01748   -28.08282     1.56801    -0.90370    -1.69717
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.449     -28.017     -28.083       1.568      -0.904      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07090      0.22581      6.51994        -0.000093      0.000130      0.000066
      0.96732     -3.86262      4.81361         0.000628      0.000309     -0.000156
      2.15720     -3.16882      4.93992         0.000631      0.000184      0.000242
      1.91924     -2.01427      4.89527         0.000150      0.000051     -0.000001
     -1.17540      3.45012      8.97152         0.000255      0.000007      0.000162
      2.60033     -3.39687      5.92233         0.000035      0.000094      0.000121
     -1.13768      5.15545      4.82918         0.000086      0.000340      0.000015
     -4.25010     -3.35934      7.83047        -0.000214     -0.000047      0.000203
     -3.40844     -0.83932      7.89764         0.000005     -0.000143     -0.000272
     -1.78983      0.16687      9.77920        -0.000226     -0.000295      0.000024
     -1.80354      1.37798      2.44870         0.000011     -0.000120     -0.000109
     -1.79238      1.15310      7.34151         0.000012     -0.000033      0.000156
     -0.95362      1.81421      4.89430        -0.000229     -0.000277      0.000013
     -0.77863      3.50658      6.93066        -0.000249     -0.000027     -0.000190
     -0.79893     -1.31482      7.78189        -0.000004     -0.000063     -0.000024
     -0.58612     -1.03423     11.88098        -0.000081     -0.000113      0.000012
     -0.05104     -4.36440      4.66341         0.000753      0.000705     -0.000546
      0.63948     -3.50126      7.70737         0.000130     -0.000002     -0.000040
      0.77700      5.62116      6.64005        -0.000104     -0.000069      0.000331
      0.75463      1.12421      2.93653        -0.000034      0.000041      0.000075
      0.84396     -1.82665      9.80948        -0.000053     -0.000059      0.000006
      0.83575      1.40192      6.86919        -0.000055      0.000105     -0.000081
      1.40964     -4.96633      9.79863        -0.000118     -0.000074     -0.000047
      1.88195     -1.21229      7.47121        -0.000031      0.000086      0.000049
      1.81697     -0.40781      4.86859         0.000129      0.000071      0.000022
     -2.12365      1.10511     12.18958         0.000031     -0.000045     -0.000029
      2.03452     -1.33113     12.14063        -0.000072      0.000017      0.000006
     -1.81349      5.86151      7.25699        -0.000147     -0.000048      0.000064
      3.34695      1.14858      3.33255        -0.000030      0.000037     -0.000211
      3.64625      0.88754      6.64475        -0.000043      0.000008      0.000086
      4.47127      3.40112      6.94263         0.000062     -0.000048      0.000026
     -4.67111     -1.82354      8.16512        -0.000107      0.000045     -0.000004
     -1.93512     -0.23004      8.19262        -0.000105     -0.000215     -0.000023
     -1.91927     -0.27855     11.34735        -0.000170     -0.000225      0.000127
     -0.72291      5.04022      6.38888        -0.000182      0.000048      0.000072
     -0.61548      1.92866      6.48398        -0.000229     -0.000061     -0.000034
     -0.57524      1.96309      3.31857        -0.000218     -0.000163      0.000094
      0.66728     -1.93192      8.20118        -0.000005     -0.000022      0.000002
      0.70041     -1.93035     11.41325        -0.000062     -0.000085      0.000012
      0.81263     -5.01070      8.29570        -0.000006     -0.000024     -0.000158
      2.01637      0.22477      3.39375        -0.000022      0.000067     -0.000028
      4.86975      1.87451      6.46742        -0.000029     -0.000087     -0.000034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90747392 eV

  ML energy  without entropy=     -320.90747392  ML energy(sigma->0) =     -320.90747392

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.16922652 E(eV): -.32090747E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2340  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28580   -14.06932   -14.10291     0.78795    -0.45354    -0.85227
  in kB     -28.44772   -28.01665   -28.08353     1.56908    -0.90316    -1.69715
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.447     -28.017     -28.083       1.569      -0.903      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07088      0.22582      6.51997        -0.000089      0.000129      0.000061
      0.96782     -3.86247      4.81349         0.000596      0.000300     -0.000147
      2.15770     -3.16873      4.94009         0.000594      0.000178      0.000232
      1.91970     -2.01417      4.89531         0.000142      0.000049     -0.000001
     -1.17464      3.45016      8.97191         0.000242      0.000006      0.000155
      2.60053     -3.39670      5.92267         0.000032      0.000092      0.000115
     -1.13771      5.15554      4.82917         0.000090      0.000332      0.000016
     -4.25015     -3.35935      7.83054        -0.000210     -0.000045      0.000196
     -3.40846     -0.83934      7.89760         0.000007     -0.000142     -0.000270
     -1.78984      0.16678      9.77921        -0.000226     -0.000287      0.000022
     -1.80353      1.37795      2.44864         0.000009     -0.000117     -0.000103
     -1.79240      1.15310      7.34157         0.000015     -0.000033      0.000150
     -0.95375      1.81414      4.89430        -0.000216     -0.000271      0.000012
     -0.77868      3.50658      6.93060        -0.000245     -0.000027     -0.000185
     -0.79896     -1.31483      7.78185        -0.000001     -0.000063     -0.000019
     -0.58616     -1.03428     11.88102        -0.000075     -0.000110      0.000006
     -0.05058     -4.36411      4.66311         0.000709      0.000678     -0.000516
      0.63949     -3.50125      7.70734         0.000128     -0.000001     -0.000036
      0.77693      5.62117      6.64011        -0.000098     -0.000072      0.000327
      0.75460      1.12420      2.93661        -0.000032      0.000043      0.000068
      0.84386     -1.82668      9.80948        -0.000043     -0.000055      0.000006
      0.83571      1.40193      6.86913        -0.000051      0.000104     -0.000074
      1.40956     -4.96635      9.79861        -0.000111     -0.000073     -0.000045
      1.88193     -1.21227      7.47126        -0.000028      0.000083      0.000044
      1.81706     -0.40782      4.86861         0.000120      0.000073      0.000019
     -2.12364      1.10511     12.18956         0.000030     -0.000045     -0.000028
      2.03449     -1.33114     12.14060        -0.000070      0.000018      0.000009
     -1.81356      5.86148      7.25701        -0.000140     -0.000045      0.000061
      3.34693      1.14857      3.33246        -0.000028      0.000039     -0.000203
      3.64624      0.88753      6.64481        -0.000043      0.000008      0.000080
      4.47127      3.40109      6.94265         0.000061     -0.000045      0.000023
     -4.67114     -1.82354      8.16512        -0.000100      0.000044     -0.000004
     -1.93515     -0.23007      8.19262        -0.000101     -0.000211     -0.000023
     -1.91930     -0.27858     11.34737        -0.000167     -0.000219      0.000122
     -0.72297      5.04023      6.38888        -0.000171      0.000047      0.000072
     -0.61554      1.92866      6.48397        -0.000219     -0.000060     -0.000032
     -0.57529      1.96306      3.31860        -0.000210     -0.000160      0.000090
      0.66724     -1.93193      8.20118         0.000002     -0.000019      0.000004
      0.70037     -1.93037     11.41325        -0.000054     -0.000083      0.000008
      0.81261     -5.01071      8.29566        -0.000003     -0.000025     -0.000149
      2.01636      0.22476      3.39376        -0.000022      0.000069     -0.000029
      4.86973      1.87449      6.46742        -0.000026     -0.000085     -0.000035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90747613 eV

  ML energy  without entropy=     -320.90747613  ML energy(sigma->0) =     -320.90747613

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.17073031 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2341  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28486   -14.06891   -14.10326     0.78849    -0.45327    -0.85226
  in kB     -28.44585   -28.01582   -28.08423     1.57015    -0.90262    -1.69713
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.446     -28.016     -28.084       1.570      -0.903      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07086      0.22583      6.52000        -0.000086      0.000129      0.000056
      0.96831     -3.86232      4.81338         0.000559      0.000289     -0.000138
      2.15820     -3.16865      4.94027         0.000559      0.000172      0.000221
      1.92015     -2.01407      4.89535         0.000134      0.000048     -0.000002
     -1.17388      3.45019      8.97231         0.000229      0.000005      0.000149
      2.60073     -3.39652      5.92300         0.000029      0.000089      0.000108
     -1.13775      5.15562      4.82917         0.000095      0.000325      0.000016
     -4.25020     -3.35937      7.83062        -0.000206     -0.000044      0.000189
     -3.40848     -0.83936      7.89756         0.000009     -0.000140     -0.000268
     -1.78985      0.16669      9.77922        -0.000226     -0.000279      0.000021
     -1.80351      1.37792      2.44858         0.000008     -0.000115     -0.000097
     -1.79241      1.15311      7.34164         0.000017     -0.000034      0.000145
     -0.95388      1.81406      4.89430        -0.000203     -0.000264      0.000011
     -0.77873      3.50657      6.93053        -0.000241     -0.000027     -0.000179
     -0.79899     -1.31484      7.78180         0.000003     -0.000062     -0.000014
     -0.58621     -1.03432     11.88106        -0.000069     -0.000106      0.000001
     -0.05013     -4.36382      4.66281         0.000670      0.000653     -0.000485
      0.63951     -3.50125      7.70732         0.000126      0.000002     -0.000033
      0.77687      5.62119      6.64017        -0.000092     -0.000075      0.000323
      0.75457      1.12419      2.93669        -0.000030      0.000044      0.000060
      0.84376     -1.82671      9.80948        -0.000033     -0.000052      0.000006
      0.83567      1.40194      6.86907        -0.000047      0.000104     -0.000067
      1.40949     -4.96637      9.79859        -0.000104     -0.000072     -0.000042
      1.88190     -1.21224      7.47131        -0.000026      0.000079      0.000039
      1.81715     -0.40783      4.86863         0.000111      0.000074      0.000016
     -2.12363      1.10511     12.18955         0.000030     -0.000045     -0.000027
      2.03447     -1.33116     12.14057        -0.000069      0.000019      0.000012
     -1.81363      5.86144      7.25704        -0.000133     -0.000043      0.000058
      3.34692      1.14857      3.33236        -0.000027      0.000040     -0.000194
      3.64622      0.88753      6.64487        -0.000042      0.000009      0.000074
      4.47127      3.40107      6.94267         0.000061     -0.000042      0.000021
     -4.67118     -1.82353      8.16512        -0.000093      0.000043     -0.000004
     -1.93518     -0.23009      8.19262        -0.000097     -0.000207     -0.000023
     -1.91933     -0.27861     11.34740        -0.000165     -0.000213      0.000117
     -0.72302      5.04024      6.38888        -0.000159      0.000046      0.000073
     -0.61560      1.92865      6.48396        -0.000208     -0.000058     -0.000031
     -0.57534      1.96304      3.31862        -0.000201     -0.000157      0.000086
      0.66720     -1.93194      8.20117         0.000008     -0.000017      0.000005
      0.70033     -1.93039     11.41326        -0.000045     -0.000080      0.000005
      0.81259     -5.01071      8.29562         0.000001     -0.000027     -0.000141
      2.01636      0.22475      3.39376        -0.000022      0.000071     -0.000031
      4.86971      1.87448      6.46741        -0.000024     -0.000082     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90747824 eV

  ML energy  without entropy=     -320.90747824  ML energy(sigma->0) =     -320.90747824

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.17223390 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2342  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28391   -14.06849   -14.10361     0.78903    -0.45300    -0.85224
  in kB     -28.44396   -28.01499   -28.08492     1.57122    -0.90208    -1.69710
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.444     -28.015     -28.085       1.571      -0.902      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07084      0.22584      6.52003        -0.000083      0.000128      0.000051
      0.96881     -3.86216      4.81327         0.000520      0.000276     -0.000130
      2.15871     -3.16856      4.94045         0.000525      0.000166      0.000211
      1.92060     -2.01397      4.89539         0.000127      0.000046     -0.000002
     -1.17313      3.45023      8.97271         0.000217      0.000005      0.000142
      2.60092     -3.39634      5.92334         0.000025      0.000086      0.000102
     -1.13778      5.15571      4.82917         0.000100      0.000318      0.000016
     -4.25025     -3.35938      7.83070        -0.000201     -0.000044      0.000182
     -3.40851     -0.83939      7.89753         0.000012     -0.000139     -0.000266
     -1.78987      0.16659      9.77924        -0.000226     -0.000271      0.000021
     -1.80350      1.37789      2.44852         0.000007     -0.000112     -0.000091
     -1.79243      1.15312      7.34170         0.000019     -0.000034      0.000139
     -0.95401      1.81398      4.89430        -0.000190     -0.000258      0.000010
     -0.77878      3.50657      6.93047        -0.000237     -0.000027     -0.000174
     -0.79902     -1.31485      7.78176         0.000005     -0.000061     -0.000009
     -0.58626     -1.03437     11.88110        -0.000062     -0.000104     -0.000005
     -0.04967     -4.36353      4.66252         0.000633      0.000629     -0.000454
      0.63952     -3.50125      7.70729         0.000124      0.000006     -0.000030
      0.77681      5.62121      6.64022        -0.000087     -0.000078      0.000319
      0.75455      1.12419      2.93676        -0.000028      0.000045      0.000053
      0.84366     -1.82674      9.80949        -0.000023     -0.000048      0.000006
      0.83563      1.40196      6.86901        -0.000044      0.000103     -0.000061
      1.40941     -4.96639      9.79857        -0.000096     -0.000071     -0.000039
      1.88188     -1.21221      7.47136        -0.000024      0.000075      0.000035
      1.81724     -0.40784      4.86865         0.000102      0.000076      0.000013
     -2.12362      1.10511     12.18954         0.000029     -0.000046     -0.000027
      2.03444     -1.33117     12.14054        -0.000067      0.000020      0.000015
     -1.81370      5.86141      7.25707        -0.000126     -0.000040      0.000055
      3.34690      1.14856      3.33227        -0.000025      0.000042     -0.000186
      3.64620      0.88752      6.64493        -0.000040      0.000011      0.000068
      4.47127      3.40105      6.94270         0.000060     -0.000040      0.000018
     -4.67122     -1.82353      8.16512        -0.000086      0.000042     -0.000003
     -1.93521     -0.23012      8.19262        -0.000094     -0.000203     -0.000024
     -1.91937     -0.27864     11.34742        -0.000163     -0.000206      0.000111
     -0.72308      5.04025      6.38888        -0.000148      0.000044      0.000073
     -0.61567      1.92864      6.48394        -0.000197     -0.000056     -0.000029
     -0.57539      1.96301      3.31864        -0.000193     -0.000153      0.000082
      0.66716     -1.93194      8.20117         0.000014     -0.000015      0.000007
      0.70029     -1.93042     11.41327        -0.000038     -0.000076      0.000002
      0.81257     -5.01071      8.29557         0.000004     -0.000030     -0.000132
      2.01635      0.22474      3.39377        -0.000023      0.000073     -0.000033
      4.86969      1.87446      6.46741        -0.000023     -0.000080     -0.000037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748023 eV

  ML energy  without entropy=     -320.90748023  ML energy(sigma->0) =     -320.90748023

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.17373731 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2343  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28296   -14.06807   -14.10395     0.78957    -0.45274    -0.85222
  in kB     -28.44206   -28.01416   -28.08560     1.57229    -0.90154    -1.69706
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.442     -28.014     -28.086       1.572      -0.902      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07082      0.22585      6.52005        -0.000081      0.000127      0.000046
      0.96931     -3.86201      4.81315         0.000481      0.000264     -0.000122
      2.15921     -3.16848      4.94062         0.000492      0.000161      0.000199
      1.92105     -2.01387      4.89542         0.000119      0.000044     -0.000003
     -1.17237      3.45026      8.97311         0.000204      0.000004      0.000136
      2.60112     -3.39617      5.92368         0.000022      0.000083      0.000096
     -1.13781      5.15580      4.82917         0.000104      0.000310      0.000016
     -4.25030     -3.35940      7.83077        -0.000197     -0.000044      0.000175
     -3.40853     -0.83941      7.89749         0.000015     -0.000137     -0.000264
     -1.78988      0.16650      9.77925        -0.000226     -0.000263      0.000021
     -1.80349      1.37786      2.44847         0.000006     -0.000110     -0.000085
     -1.79245      1.15313      7.34176         0.000021     -0.000035      0.000133
     -0.95414      1.81391      4.89431        -0.000177     -0.000251      0.000009
     -0.77883      3.50656      6.93041        -0.000233     -0.000026     -0.000168
     -0.79904     -1.31486      7.78172         0.000008     -0.000059     -0.000005
     -0.58631     -1.03442     11.88115        -0.000054     -0.000101     -0.000010
     -0.04921     -4.36324      4.66222         0.000595      0.000605     -0.000423
      0.63954     -3.50124      7.70726         0.000122      0.000009     -0.000027
      0.77674      5.62122      6.64028        -0.000081     -0.000080      0.000315
      0.75452      1.12418      2.93684        -0.000027      0.000046      0.000046
      0.84356     -1.82677      9.80949        -0.000012     -0.000045      0.000006
      0.83559      1.40197      6.86895        -0.000040      0.000103     -0.000054
      1.40933     -4.96641      9.79855        -0.000089     -0.000070     -0.000036
      1.88185     -1.21218      7.47141        -0.000022      0.000072      0.000030
      1.81733     -0.40785      4.86867         0.000094      0.000077      0.000010
     -2.12361      1.10511     12.18953         0.000028     -0.000046     -0.000026
      2.03442     -1.33118     12.14052        -0.000064      0.000021      0.000018
     -1.81377      5.86137      7.25710        -0.000120     -0.000036      0.000052
      3.34688      1.14856      3.33218        -0.000023      0.000043     -0.000177
      3.64618      0.88751      6.64499        -0.000038      0.000012      0.000062
      4.47127      3.40103      6.94272         0.000059     -0.000038      0.000016
     -4.67125     -1.82352      8.16513        -0.000079      0.000042     -0.000003
     -1.93524     -0.23015      8.19262        -0.000090     -0.000199     -0.000025
     -1.91940     -0.27867     11.34744        -0.000160     -0.000199      0.000104
     -0.72313      5.04026      6.38888        -0.000137      0.000042      0.000073
     -0.61573      1.92863      6.48393        -0.000186     -0.000055     -0.000027
     -0.57544      1.96298      3.31867        -0.000184     -0.000149      0.000077
      0.66712     -1.93195      8.20116         0.000021     -0.000013      0.000008
      0.70025     -1.93044     11.41328        -0.000030     -0.000072     -0.000001
      0.81255     -5.01071      8.29553         0.000007     -0.000033     -0.000124
      2.01634      0.22473      3.39377        -0.000023      0.000075     -0.000034
      4.86967      1.87444      6.46740        -0.000022     -0.000078     -0.000038
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748211 eV

  ML energy  without entropy=     -320.90748211  ML energy(sigma->0) =     -320.90748211

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.17524054 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2344  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28199   -14.06765   -14.10429     0.79012    -0.45247    -0.85220
  in kB     -28.44013   -28.01332   -28.08628     1.57338    -0.90101    -1.69702
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.440     -28.013     -28.086       1.573      -0.901      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07080      0.22586      6.52008        -0.000078      0.000125      0.000041
      0.96980     -3.86186      4.81304         0.000448      0.000254     -0.000113
      2.15971     -3.16839      4.94080         0.000458      0.000156      0.000187
      1.92150     -2.01377      4.89546         0.000112      0.000042     -0.000004
     -1.17161      3.45029      8.97351         0.000190      0.000004      0.000130
      2.60132     -3.39599      5.92401         0.000019      0.000080      0.000091
     -1.13785      5.15589      4.82917         0.000108      0.000302      0.000016
     -4.25035     -3.35941      7.83085        -0.000192     -0.000044      0.000168
     -3.40855     -0.83944      7.89745         0.000018     -0.000135     -0.000262
     -1.78990      0.16641      9.77926        -0.000226     -0.000254      0.000022
     -1.80348      1.37783      2.44841         0.000004     -0.000107     -0.000079
     -1.79246      1.15313      7.34183         0.000022     -0.000036      0.000128
     -0.95427      1.81383      4.89431        -0.000164     -0.000244      0.000008
     -0.77889      3.50656      6.93035        -0.000228     -0.000026     -0.000163
     -0.79907     -1.31488      7.78167         0.000009     -0.000058      0.000000
     -0.58635     -1.03446     11.88119        -0.000047     -0.000098     -0.000015
     -0.04876     -4.36294      4.66192         0.000552      0.000579     -0.000393
      0.63956     -3.50124      7.70723         0.000120      0.000013     -0.000024
      0.77668      5.62124      6.64035        -0.000075     -0.000083      0.000310
      0.75449      1.12417      2.93691        -0.000025      0.000046      0.000039
      0.84347     -1.82680      9.80949        -0.000002     -0.000041      0.000006
      0.83555      1.40198      6.86889        -0.000036      0.000102     -0.000047
      1.40925     -4.96643      9.79853        -0.000081     -0.000069     -0.000033
      1.88182     -1.21216      7.47146        -0.000020      0.000068      0.000025
      1.81742     -0.40786      4.86869         0.000085      0.000079      0.000007
     -2.12360      1.10511     12.18951         0.000026     -0.000045     -0.000025
      2.03440     -1.33120     12.14049        -0.000062      0.000023      0.000022
     -1.81384      5.86133      7.25712        -0.000113     -0.000032      0.000050
      3.34686      1.14855      3.33208        -0.000022      0.000044     -0.000169
      3.64616      0.88751      6.64504        -0.000035      0.000014      0.000056
      4.47128      3.40100      6.94274         0.000059     -0.000037      0.000013
     -4.67129     -1.82352      8.16513        -0.000074      0.000042     -0.000002
     -1.93526     -0.23018      8.19263        -0.000086     -0.000195     -0.000027
     -1.91943     -0.27870     11.34746        -0.000157     -0.000193      0.000098
     -0.72319      5.04026      6.38888        -0.000127      0.000040      0.000073
     -0.61579      1.92862      6.48392        -0.000175     -0.000053     -0.000025
     -0.57550      1.96296      3.31869        -0.000176     -0.000145      0.000073
      0.66708     -1.93196      8.20116         0.000028     -0.000012      0.000009
      0.70020     -1.93046     11.41329        -0.000024     -0.000068     -0.000003
      0.81253     -5.01072      8.29549         0.000009     -0.000036     -0.000115
      2.01633      0.22472      3.39378        -0.000023      0.000076     -0.000036
      4.86965      1.87442      6.46740        -0.000021     -0.000075     -0.000038
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748388 eV

  ML energy  without entropy=     -320.90748388  ML energy(sigma->0) =     -320.90748388

      MLFF:  cpu time      0.0104: real time      0.0134
     LOOP+:  cpu time      0.0104: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.17674357 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2345  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28100   -14.06723   -14.10462     0.79067    -0.45220    -0.85218
  in kB     -28.43817   -28.01249   -28.08694     1.57447    -0.90047    -1.69698
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.438     -28.012     -28.087       1.575      -0.900      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07078      0.22587      6.52011        -0.000076      0.000124      0.000036
      0.97030     -3.86171      4.81292         0.000419      0.000246     -0.000103
      2.16021     -3.16830      4.94097         0.000424      0.000151      0.000175
      1.92195     -2.01367      4.89550         0.000104      0.000039     -0.000005
     -1.17086      3.45033      8.97390         0.000177      0.000003      0.000124
      2.60152     -3.39581      5.92435         0.000017      0.000077      0.000086
     -1.13788      5.15598      4.82917         0.000113      0.000295      0.000016
     -4.25041     -3.35943      7.83092        -0.000188     -0.000045      0.000161
     -3.40857     -0.83946      7.89741         0.000021     -0.000133     -0.000259
     -1.78991      0.16632      9.77927        -0.000226     -0.000246      0.000022
     -1.80347      1.37780      2.44835         0.000002     -0.000104     -0.000073
     -1.79248      1.15314      7.34189         0.000023     -0.000037      0.000122
     -0.95440      1.81375      4.89431        -0.000152     -0.000237      0.000007
     -0.77894      3.50655      6.93028        -0.000224     -0.000025     -0.000158
     -0.79910     -1.31489      7.78163         0.000011     -0.000055      0.000005
     -0.58640     -1.03451     11.88123        -0.000042     -0.000094     -0.000020
     -0.04831     -4.36265      4.66162         0.000507      0.000551     -0.000364
      0.63957     -3.50124      7.70720         0.000118      0.000015     -0.000022
      0.77661      5.62125      6.64041        -0.000068     -0.000085      0.000306
      0.75446      1.12416      2.93699        -0.000022      0.000047      0.000032
      0.84337     -1.82683      9.80950         0.000009     -0.000037      0.000005
      0.83551      1.40199      6.86882        -0.000033      0.000101     -0.000041
      1.40917     -4.96645      9.79851        -0.000074     -0.000069     -0.000030
      1.88180     -1.21213      7.47151        -0.000017      0.000065      0.000021
      1.81751     -0.40787      4.86871         0.000076      0.000080      0.000004
     -2.12359      1.10511     12.18950         0.000025     -0.000045     -0.000023
      2.03437     -1.33121     12.14046        -0.000059      0.000023      0.000025
     -1.81391      5.86130      7.25715        -0.000107     -0.000028      0.000048
      3.34685      1.14854      3.33199        -0.000021      0.000045     -0.000160
      3.64615      0.88750      6.64510        -0.000033      0.000016      0.000051
      4.47128      3.40098      6.94276         0.000059     -0.000037      0.000010
     -4.67133     -1.82351      8.16513        -0.000068      0.000041     -0.000002
     -1.93529     -0.23021      8.19263        -0.000081     -0.000191     -0.000029
     -1.91947     -0.27873     11.34748        -0.000153     -0.000187      0.000093
     -0.72324      5.04027      6.38888        -0.000116      0.000037      0.000073
     -0.61586      1.92861      6.48390        -0.000164     -0.000052     -0.000023
     -0.57555      1.96293      3.31872        -0.000167     -0.000140      0.000068
      0.66704     -1.93196      8.20115         0.000035     -0.000010      0.000009
      0.70016     -1.93049     11.41330        -0.000017     -0.000064     -0.000005
      0.81251     -5.01072      8.29545         0.000012     -0.000039     -0.000107
      2.01633      0.22471      3.39378        -0.000024      0.000078     -0.000038
      4.86962      1.87441      6.46740        -0.000020     -0.000072     -0.000038
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748554 eV

  ML energy  without entropy=     -320.90748554  ML energy(sigma->0) =     -320.90748554

      MLFF:  cpu time      0.0107: real time      0.0125
     LOOP+:  cpu time      0.0107: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.17824643 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2346  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28001   -14.06681   -14.10495     0.79122    -0.45193    -0.85216
  in kB     -28.43620   -28.01165   -28.08758     1.57558    -0.89994    -1.69693
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.436     -28.012     -28.087       1.576      -0.900      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07076      0.22588      6.52014        -0.000075      0.000122      0.000031
      0.97079     -3.86155      4.81281         0.000391      0.000239     -0.000094
      2.16071     -3.16822      4.94115         0.000391      0.000146      0.000163
      1.92240     -2.01357      4.89554         0.000096      0.000037     -0.000006
     -1.17010      3.45036      8.97430         0.000163      0.000003      0.000118
      2.60171     -3.39563      5.92469         0.000014      0.000073      0.000081
     -1.13791      5.15607      4.82916         0.000117      0.000287      0.000016
     -4.25046     -3.35944      7.83100        -0.000183     -0.000045      0.000154
     -3.40859     -0.83949      7.89737         0.000024     -0.000131     -0.000257
     -1.78993      0.16622      9.77928        -0.000226     -0.000238      0.000022
     -1.80346      1.37777      2.44829         0.000000     -0.000102     -0.000068
     -1.79249      1.15315      7.34195         0.000025     -0.000038      0.000117
     -0.95453      1.81368      4.89432        -0.000139     -0.000230      0.000007
     -0.77899      3.50655      6.93022        -0.000219     -0.000024     -0.000153
     -0.79913     -1.31490      7.78158         0.000012     -0.000053      0.000010
     -0.58645     -1.03456     11.88127        -0.000037     -0.000090     -0.000025
     -0.04785     -4.36236      4.66132         0.000461      0.000523     -0.000334
      0.63959     -3.50123      7.70717         0.000117      0.000015     -0.000019
      0.77655      5.62127      6.64047        -0.000061     -0.000087      0.000301
      0.75444      1.12415      2.93706        -0.000020      0.000047      0.000024
      0.84327     -1.82686      9.80950         0.000019     -0.000033      0.000004
      0.83547      1.40200      6.86876        -0.000029      0.000100     -0.000034
      1.40910     -4.96647      9.79850        -0.000066     -0.000068     -0.000027
      1.88177     -1.21210      7.47156        -0.000015      0.000063      0.000015
      1.81760     -0.40788      4.86873         0.000068      0.000082      0.000002
     -2.12358      1.10510     12.18949         0.000023     -0.000045     -0.000022
      2.03435     -1.33122     12.14043        -0.000055      0.000024      0.000029
     -1.81398      5.86126      7.25718        -0.000100     -0.000024      0.000047
      3.34683      1.14854      3.33190        -0.000020      0.000045     -0.000152
      3.64613      0.88749      6.64516        -0.000030      0.000017      0.000045
      4.47128      3.40096      6.94279         0.000058     -0.000037      0.000008
     -4.67137     -1.82351      8.16513        -0.000063      0.000041     -0.000002
     -1.93532     -0.23024      8.19263        -0.000076     -0.000187     -0.000031
     -1.91950     -0.27877     11.34750        -0.000148     -0.000182      0.000088
     -0.72330      5.04028      6.38888        -0.000107      0.000033      0.000073
     -0.61592      1.92860      6.48389        -0.000154     -0.000050     -0.000022
     -0.57560      1.96290      3.31874        -0.000159     -0.000136      0.000064
      0.66701     -1.93197      8.20115         0.000041     -0.000009      0.000010
      0.70012     -1.93051     11.41331        -0.000010     -0.000059     -0.000006
      0.81249     -5.01072      8.29541         0.000015     -0.000040     -0.000100
      2.01632      0.22470      3.39378        -0.000024      0.000079     -0.000040
      4.86960      1.87439      6.46739        -0.000019     -0.000069     -0.000037
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748709 eV

  ML energy  without entropy=     -320.90748709  ML energy(sigma->0) =     -320.90748709

      MLFF:  cpu time      0.0103: real time      0.0129
     LOOP+:  cpu time      0.0103: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.17974910 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2347  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27901   -14.06639   -14.10527     0.79178    -0.45166    -0.85214
  in kB     -28.43421   -28.01080   -28.08822     1.57668    -0.89940    -1.69689
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.434     -28.011     -28.088       1.577      -0.899      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07074      0.22589      6.52017        -0.000073      0.000119      0.000027
      0.97129     -3.86140      4.81270         0.000359      0.000229     -0.000084
      2.16121     -3.16813      4.94133         0.000358      0.000141      0.000152
      1.92285     -2.01347      4.89557         0.000089      0.000035     -0.000007
     -1.16935      3.45040      8.97470         0.000151      0.000002      0.000111
      2.60191     -3.39545      5.92502         0.000010      0.000070      0.000075
     -1.13794      5.15616      4.82916         0.000121      0.000279      0.000016
     -4.25051     -3.35946      7.83108        -0.000178     -0.000044      0.000147
     -3.40862     -0.83952      7.89733         0.000026     -0.000129     -0.000255
     -1.78995      0.16613      9.77929        -0.000225     -0.000229      0.000021
     -1.80345      1.37775      2.44823        -0.000002     -0.000099     -0.000062
     -1.79251      1.15316      7.34201         0.000026     -0.000039      0.000112
     -0.95466      1.81360      4.89432        -0.000126     -0.000224      0.000007
     -0.77904      3.50654      6.93016        -0.000215     -0.000024     -0.000148
     -0.79915     -1.31491      7.78154         0.000013     -0.000051      0.000014
     -0.58649     -1.03461     11.88131        -0.000033     -0.000084     -0.000030
     -0.04740     -4.36207      4.66103         0.000418      0.000496     -0.000304
      0.63960     -3.50123      7.70714         0.000115      0.000014     -0.000017
      0.77649      5.62128      6.64053        -0.000054     -0.000089      0.000297
      0.75441      1.12414      2.93714        -0.000017      0.000047      0.000017
      0.84317     -1.82689      9.80950         0.000030     -0.000030      0.000004
      0.83543      1.40201      6.86870        -0.000025      0.000099     -0.000028
      1.40902     -4.96649      9.79848        -0.000058     -0.000067     -0.000026
      1.88175     -1.21207      7.47160        -0.000012      0.000060      0.000010
      1.81769     -0.40789      4.86875         0.000059      0.000083     -0.000001
     -2.12357      1.10510     12.18947         0.000022     -0.000044     -0.000020
      2.03432     -1.33123     12.14040        -0.000052      0.000025      0.000032
     -1.81405      5.86122      7.25721        -0.000093     -0.000020      0.000044
      3.34681      1.14853      3.33180        -0.000020      0.000045     -0.000144
      3.64611      0.88749      6.64522        -0.000029      0.000018      0.000040
      4.47128      3.40094      6.94281         0.000058     -0.000036      0.000005
     -4.67140     -1.82350      8.16513        -0.000057      0.000040     -0.000003
     -1.93535     -0.23027      8.19263        -0.000071     -0.000182     -0.000032
     -1.91953     -0.27880     11.34753        -0.000142     -0.000177      0.000083
     -0.72335      5.04029      6.38888        -0.000098      0.000030      0.000073
     -0.61598      1.92859      6.48388        -0.000143     -0.000049     -0.000020
     -0.57565      1.96287      3.31877        -0.000152     -0.000131      0.000059
      0.66697     -1.93198      8.20114         0.000048     -0.000007      0.000011
      0.70008     -1.93054     11.41332        -0.000004     -0.000055     -0.000008
      0.81246     -5.01072      8.29537         0.000017     -0.000039     -0.000092
      2.01631      0.22469      3.39379        -0.000025      0.000080     -0.000042
      4.86958      1.87437      6.46739        -0.000017     -0.000066     -0.000036
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748853 eV

  ML energy  without entropy=     -320.90748853  ML energy(sigma->0) =     -320.90748853

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.18125159 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2348  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27801   -14.06596   -14.10558     0.79233    -0.45139    -0.85212
  in kB     -28.43220   -28.00995   -28.08884     1.57780    -0.89886    -1.69685
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.432     -28.010     -28.089       1.578      -0.899      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07072      0.22591      6.52020        -0.000071      0.000117      0.000022
      0.97178     -3.86125      4.81258         0.000322      0.000217     -0.000076
      2.16171     -3.16804      4.94150         0.000325      0.000136      0.000142
      1.92330     -2.01337      4.89561         0.000081      0.000034     -0.000008
     -1.16859      3.45043      8.97510         0.000138      0.000002      0.000103
      2.60211     -3.39527      5.92536         0.000007      0.000067      0.000069
     -1.13797      5.15625      4.82916         0.000125      0.000271      0.000016
     -4.25056     -3.35947      7.83115        -0.000173     -0.000043      0.000140
     -3.40864     -0.83954      7.89729         0.000029     -0.000127     -0.000252
     -1.78997      0.16604      9.77930        -0.000225     -0.000220      0.000019
     -1.80344      1.37772      2.44817        -0.000004     -0.000096     -0.000057
     -1.79253      1.15316      7.34208         0.000027     -0.000040      0.000106
     -0.95479      1.81352      4.89432        -0.000113     -0.000217      0.000008
     -0.77910      3.50654      6.93009        -0.000210     -0.000023     -0.000143
     -0.79918     -1.31492      7.78150         0.000015     -0.000048      0.000019
     -0.58654     -1.03465     11.88136        -0.000030     -0.000079     -0.000034
     -0.04694     -4.36177      4.66073         0.000379      0.000471     -0.000274
      0.63962     -3.50123      7.70712         0.000114      0.000011     -0.000014
      0.77642      5.62130      6.64059        -0.000047     -0.000090      0.000292
      0.75438      1.12413      2.93722        -0.000015      0.000047      0.000010
      0.84308     -1.82692      9.80951         0.000041     -0.000026      0.000003
      0.83539      1.40202      6.86864        -0.000021      0.000098     -0.000022
      1.40894     -4.96651      9.79846        -0.000050     -0.000067     -0.000024
      1.88172     -1.21204      7.47165        -0.000009      0.000059      0.000004
      1.81777     -0.40790      4.86877         0.000051      0.000085     -0.000003
     -2.12356      1.10510     12.18946         0.000020     -0.000043     -0.000019
      2.03430     -1.33125     12.14037        -0.000048      0.000026      0.000036
     -1.81413      5.86119      7.25723        -0.000086     -0.000016      0.000042
      3.34680      1.14853      3.33171        -0.000019      0.000045     -0.000135
      3.64609      0.88748      6.64528        -0.000028      0.000018      0.000034
      4.47128      3.40091      6.94283         0.000058     -0.000035      0.000002
     -4.67144     -1.82350      8.16513        -0.000052      0.000039     -0.000004
     -1.93538     -0.23030      8.19263        -0.000067     -0.000177     -0.000034
     -1.91957     -0.27883     11.34755        -0.000135     -0.000173      0.000079
     -0.72341      5.04030      6.38888        -0.000090      0.000027      0.000074
     -0.61604      1.92858      6.48386        -0.000133     -0.000048     -0.000018
     -0.57570      1.96285      3.31879        -0.000144     -0.000127      0.000054
      0.66693     -1.93198      8.20114         0.000054     -0.000005      0.000012
      0.70004     -1.93056     11.41332         0.000002     -0.000051     -0.000008
      0.81244     -5.01073      8.29533         0.000020     -0.000038     -0.000085
      2.01630      0.22469      3.39379        -0.000025      0.000082     -0.000044
      4.86956      1.87435      6.46738        -0.000014     -0.000063     -0.000034
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748986 eV

  ML energy  without entropy=     -320.90748986  ML energy(sigma->0) =     -320.90748986

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.18275389 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2349  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27699   -14.06553   -14.10589     0.79289    -0.45112    -0.85210
  in kB     -28.43018   -28.00909   -28.08946     1.57891    -0.89833    -1.69681
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.430     -28.009     -28.089       1.579      -0.898      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07070      0.22592      6.52022        -0.000069      0.000114      0.000017
      0.97228     -3.86109      4.81247         0.000283      0.000204     -0.000068
      2.16221     -3.16796      4.94168         0.000293      0.000131      0.000133
      1.92375     -2.01327      4.89565         0.000074      0.000033     -0.000009
     -1.16784      3.45046      8.97550         0.000126      0.000001      0.000096
      2.60230     -3.39509      5.92570         0.000004      0.000064      0.000063
     -1.13801      5.15634      4.82916         0.000129      0.000263      0.000017
     -4.25062     -3.35949      7.83123        -0.000167     -0.000042      0.000132
     -3.40866     -0.83957      7.89725         0.000030     -0.000125     -0.000249
     -1.78998      0.16594      9.77931        -0.000225     -0.000211      0.000017
     -1.80343      1.37769      2.44811        -0.000007     -0.000093     -0.000052
     -1.79254      1.15317      7.34214         0.000029     -0.000041      0.000100
     -0.95492      1.81344      4.89432        -0.000101     -0.000210      0.000008
     -0.77915      3.50653      6.93003        -0.000205     -0.000023     -0.000138
     -0.79921     -1.31494      7.78145         0.000017     -0.000046      0.000024
     -0.58659     -1.03470     11.88140        -0.000028     -0.000072     -0.000039
     -0.04649     -4.36148      4.66043         0.000343      0.000446     -0.000243
      0.63964     -3.50122      7.70709         0.000112      0.000007     -0.000011
      0.77636      5.62131      6.64066        -0.000040     -0.000092      0.000287
      0.75435      1.12413      2.93729        -0.000013      0.000047      0.000002
      0.84298     -1.82695      9.80951         0.000052     -0.000022      0.000002
      0.83535      1.40204      6.86858        -0.000017      0.000097     -0.000015
      1.40887     -4.96653      9.79844        -0.000042     -0.000066     -0.000023
      1.88170     -1.21202      7.47170        -0.000007      0.000057     -0.000001
      1.81786     -0.40790      4.86879         0.000043      0.000086     -0.000004
     -2.12356      1.10510     12.18945         0.000018     -0.000043     -0.000017
      2.03427     -1.33126     12.14035        -0.000045      0.000026      0.000039
     -1.81420      5.86115      7.25726        -0.000079     -0.000012      0.000039
      3.34678      1.14852      3.33162        -0.000019      0.000045     -0.000127
      3.64607      0.88747      6.64533        -0.000027      0.000018      0.000029
      4.47129      3.40089      6.94286         0.000058     -0.000034     -0.000000
     -4.67148     -1.82349      8.16514        -0.000046      0.000038     -0.000005
     -1.93541     -0.23033      8.19263        -0.000062     -0.000171     -0.000035
     -1.91960     -0.27886     11.34757        -0.000128     -0.000170      0.000076
     -0.72346      5.04031      6.38888        -0.000082      0.000024      0.000075
     -0.61611      1.92857      6.48385        -0.000123     -0.000046     -0.000016
     -0.57576      1.96282      3.31882        -0.000137     -0.000123      0.000049
      0.66689     -1.93199      8.20113         0.000060     -0.000003      0.000012
      0.70000     -1.93058     11.41333         0.000009     -0.000048     -0.000009
      0.81242     -5.01073      8.29528         0.000023     -0.000035     -0.000079
      2.01630      0.22468      3.39380        -0.000025      0.000083     -0.000045
      4.86954      1.87433      6.46738        -0.000010     -0.000059     -0.000032
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749108 eV

  ML energy  without entropy=     -320.90749108  ML energy(sigma->0) =     -320.90749108

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.18425602 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2350  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27597   -14.06509   -14.10619     0.79346    -0.45086    -0.85208
  in kB     -28.42814   -28.00822   -28.09006     1.58003    -0.89780    -1.69677
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.18 kB
  Total+kin.   -28.428     -28.008     -28.090       1.580      -0.898      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07068      0.22593      6.52025        -0.000067      0.000111      0.000012
      0.97277     -3.86094      4.81236         0.000246      0.000192     -0.000059
      2.16271     -3.16787      4.94185         0.000260      0.000125      0.000122
      1.92420     -2.01317      4.89568         0.000067      0.000033     -0.000010
     -1.16708      3.45050      8.97590         0.000114      0.000000      0.000088
      2.60250     -3.39491      5.92603         0.000000      0.000061      0.000058
     -1.13804      5.15643      4.82916         0.000133      0.000255      0.000017
     -4.25067     -3.35950      7.83131        -0.000162     -0.000039      0.000125
     -3.40868     -0.83960      7.89721         0.000032     -0.000123     -0.000247
     -1.79000      0.16585      9.77932        -0.000224     -0.000202      0.000014
     -1.80342      1.37766      2.44805        -0.000009     -0.000090     -0.000046
     -1.79256      1.15318      7.34220         0.000030     -0.000041      0.000094
     -0.95505      1.81336      4.89433        -0.000088     -0.000203      0.000009
     -0.77921      3.50653      6.92996        -0.000201     -0.000023     -0.000132
     -0.79923     -1.31495      7.78141         0.000019     -0.000045      0.000028
     -0.58664     -1.03475     11.88144        -0.000026     -0.000066     -0.000043
     -0.04604     -4.36118      4.66014         0.000305      0.000421     -0.000213
      0.63965     -3.50122      7.70706         0.000111      0.000003     -0.000008
      0.77629      5.62133      6.64072        -0.000033     -0.000094      0.000282
      0.75433      1.12412      2.93736        -0.000011      0.000047     -0.000005
      0.84288     -1.82698      9.80951         0.000063     -0.000018      0.000001
      0.83531      1.40205      6.86852        -0.000013      0.000096     -0.000009
      1.40879     -4.96655      9.79842        -0.000034     -0.000065     -0.000023
      1.88167     -1.21199      7.47175        -0.000004      0.000055     -0.000007
      1.81795     -0.40791      4.86881         0.000034      0.000088     -0.000006
     -2.12355      1.10509     12.18943         0.000017     -0.000042     -0.000016
      2.03425     -1.33127     12.14032        -0.000043      0.000027      0.000041
     -1.81427      5.86112      7.25729        -0.000072     -0.000009      0.000036
      3.34676      1.14852      3.33152        -0.000018      0.000045     -0.000118
      3.64606      0.88747      6.64539        -0.000027      0.000018      0.000024
      4.47129      3.40087      6.94288         0.000057     -0.000031     -0.000003
     -4.67151     -1.82348      8.16514        -0.000039      0.000036     -0.000006
     -1.93544     -0.23036      8.19263        -0.000057     -0.000165     -0.000036
     -1.91964     -0.27889     11.34759        -0.000120     -0.000166      0.000074
     -0.72352      5.04032      6.38888        -0.000074      0.000022      0.000075
     -0.61617      1.92856      6.48384        -0.000112     -0.000045     -0.000014
     -0.57581      1.96279      3.31884        -0.000130     -0.000119      0.000044
      0.66685     -1.93200      8.20113         0.000066     -0.000001      0.000012
      0.69996     -1.93061     11.41334         0.000015     -0.000044     -0.000009
      0.81240     -5.01073      8.29524         0.000026     -0.000032     -0.000072
      2.01629      0.22467      3.39380        -0.000024      0.000084     -0.000047
      4.86952      1.87432      6.46738        -0.000006     -0.000056     -0.000029
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749219 eV

  ML energy  without entropy=     -320.90749219  ML energy(sigma->0) =     -320.90749219

      MLFF:  cpu time      0.0100: real time      0.0164
     LOOP+:  cpu time      0.0100: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.18575795 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2351  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27493   -14.06465   -14.10648     0.79402    -0.45059    -0.85205
  in kB     -28.42608   -28.00734   -28.09065     1.58116    -0.89727    -1.69672
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.426     -28.007     -28.091       1.581      -0.897      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07066      0.22594      6.52028        -0.000065      0.000109      0.000007
      0.97327     -3.86078      4.81224         0.000215      0.000182     -0.000049
      2.16321     -3.16778      4.94203         0.000227      0.000119      0.000111
      1.92465     -2.01307      4.89572         0.000059      0.000032     -0.000010
     -1.16633      3.45053      8.97631         0.000101     -0.000000      0.000082
      2.60269     -3.39473      5.92637        -0.000003      0.000058      0.000052
     -1.13807      5.15652      4.82916         0.000137      0.000247      0.000018
     -4.25073     -3.35952      7.83139        -0.000157     -0.000037      0.000118
     -3.40870     -0.83962      7.89717         0.000033     -0.000121     -0.000244
     -1.79002      0.16575      9.77933        -0.000223     -0.000193      0.000011
     -1.80341      1.37763      2.44800        -0.000010     -0.000087     -0.000041
     -1.79257      1.15318      7.34227         0.000031     -0.000040      0.000088
     -0.95518      1.81328      4.89433        -0.000076     -0.000196      0.000009
     -0.77926      3.50652      6.92990        -0.000196     -0.000023     -0.000127
     -0.79926     -1.31496      7.78137         0.000023     -0.000044      0.000032
     -0.58668     -1.03480     11.88148        -0.000024     -0.000060     -0.000047
     -0.04559     -4.36089      4.65984         0.000263      0.000394     -0.000183
      0.63967     -3.50122      7.70703         0.000109     -0.000000     -0.000006
      0.77623      5.62134      6.64079        -0.000026     -0.000095      0.000276
      0.75430      1.12411      2.93744        -0.000010      0.000047     -0.000013
      0.84279     -1.82701      9.80952         0.000074     -0.000014      0.000001
      0.83527      1.40206      6.86846        -0.000009      0.000095     -0.000003
      1.40871     -4.96657      9.79840        -0.000026     -0.000065     -0.000022
      1.88164     -1.21196      7.47180        -0.000002      0.000054     -0.000012
      1.81804     -0.40792      4.86884         0.000026      0.000089     -0.000007
     -2.12354      1.10509     12.18942         0.000015     -0.000042     -0.000015
      2.03422     -1.33128     12.14029        -0.000041      0.000027      0.000043
     -1.81434      5.86108      7.25732        -0.000064     -0.000006      0.000033
      3.34674      1.14851      3.33143        -0.000018      0.000045     -0.000110
      3.64604      0.88746      6.64545        -0.000028      0.000018      0.000019
      4.47129      3.40084      6.94290         0.000057     -0.000028     -0.000006
     -4.67155     -1.82348      8.16514        -0.000032      0.000034     -0.000007
     -1.93547     -0.23039      8.19263        -0.000053     -0.000158     -0.000036
     -1.91967     -0.27893     11.34761        -0.000113     -0.000162      0.000072
     -0.72357      5.04033      6.38888        -0.000067      0.000020      0.000076
     -0.61623      1.92856      6.48383        -0.000102     -0.000045     -0.000012
     -0.57586      1.96276      3.31887        -0.000123     -0.000115      0.000039
      0.66681     -1.93200      8.20112         0.000072     -0.000000      0.000012
      0.69992     -1.93063     11.41335         0.000021     -0.000041     -0.000009
      0.81238     -5.01074      8.29520         0.000028     -0.000028     -0.000066
      2.01628      0.22466      3.39380        -0.000023      0.000085     -0.000048
      4.86950      1.87430      6.46737        -0.000002     -0.000053     -0.000027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749319 eV

  ML energy  without entropy=     -320.90749319  ML energy(sigma->0) =     -320.90749319

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.18725971 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2352  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27388   -14.06421   -14.10678     0.79459    -0.45033    -0.85203
  in kB     -28.42399   -28.00646   -28.09123     1.58229    -0.89675    -1.69667
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.424     -28.006     -28.091       1.582      -0.897      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07064      0.22595      6.52031        -0.000063      0.000106      0.000002
      0.97376     -3.86063      4.81213         0.000187      0.000175     -0.000039
      2.16371     -3.16769      4.94220         0.000193      0.000112      0.000098
      1.92510     -2.01297      4.89576         0.000052      0.000030     -0.000011
     -1.16557      3.45056      8.97671         0.000088     -0.000001      0.000076
      2.60288     -3.39455      5.92671        -0.000006      0.000055      0.000047
     -1.13810      5.15662      4.82915         0.000140      0.000238      0.000018
     -4.25078     -3.35953      7.83146        -0.000151     -0.000034      0.000110
     -3.40872     -0.83965      7.89713         0.000034     -0.000120     -0.000241
     -1.79004      0.16566      9.77934        -0.000223     -0.000184      0.000008
     -1.80339      1.37760      2.44794        -0.000012     -0.000084     -0.000035
     -1.79259      1.15319      7.34233         0.000033     -0.000040      0.000081
     -0.95531      1.81320      4.89433        -0.000063     -0.000189      0.000009
     -0.77932      3.50652      6.92984        -0.000191     -0.000024     -0.000122
     -0.79929     -1.31497      7.78132         0.000027     -0.000043      0.000037
     -0.58673     -1.03484     11.88152        -0.000020     -0.000054     -0.000051
     -0.04513     -4.36059      4.65954         0.000218      0.000366     -0.000153
      0.63969     -3.50121      7.70700         0.000107     -0.000003     -0.000003
      0.77617      5.62135      6.64085        -0.000020     -0.000097      0.000271
      0.75427      1.12410      2.93751        -0.000009      0.000047     -0.000020
      0.84269     -1.82704      9.80952         0.000085     -0.000010      0.000001
      0.83523      1.40208      6.86840        -0.000005      0.000094      0.000003
      1.40864     -4.96659      9.79838        -0.000018     -0.000064     -0.000021
      1.88162     -1.21193      7.47185         0.000000      0.000051     -0.000017
      1.81813     -0.40793      4.86886         0.000018      0.000090     -0.000009
     -2.12353      1.10509     12.18941         0.000014     -0.000042     -0.000014
      2.03420     -1.33130     12.14026        -0.000040      0.000027      0.000045
     -1.81441      5.86104      7.25734        -0.000056     -0.000003      0.000030
      3.34673      1.14851      3.33133        -0.000017      0.000045     -0.000102
      3.64602      0.88746      6.64551        -0.000028      0.000017      0.000014
      4.47129      3.40082      6.94292         0.000056     -0.000024     -0.000009
     -4.67159     -1.82347      8.16514        -0.000025      0.000032     -0.000008
     -1.93550     -0.23042      8.19263        -0.000049     -0.000152     -0.000037
     -1.91970     -0.27896     11.34764        -0.000106     -0.000157      0.000070
     -0.72363      5.04034      6.38888        -0.000059      0.000019      0.000077
     -0.61630      1.92855      6.48381        -0.000092     -0.000044     -0.000009
     -0.57591      1.96274      3.31889        -0.000116     -0.000112      0.000034
      0.66678     -1.93201      8.20112         0.000078      0.000001      0.000011
      0.69988     -1.93065     11.41336         0.000027     -0.000037     -0.000009
      0.81236     -5.01074      8.29516         0.000031     -0.000025     -0.000059
      2.01627      0.22466      3.39381        -0.000022      0.000087     -0.000048
      4.86948      1.87428      6.46737         0.000002     -0.000051     -0.000026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749408 eV

  ML energy  without entropy=     -320.90749408  ML energy(sigma->0) =     -320.90749408

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.18876129 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2353  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27283   -14.06376   -14.10706     0.79516    -0.45007    -0.85200
  in kB     -28.42189   -28.00557   -28.09180     1.58343    -0.89623    -1.69661
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.422     -28.006     -28.092       1.584      -0.896      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07062      0.22597      6.52034        -0.000060      0.000104     -0.000003
      0.97425     -3.86047      4.81202         0.000159      0.000167     -0.000029
      2.16421     -3.16760      4.94238         0.000159      0.000105      0.000085
      1.92555     -2.01287      4.89579         0.000045      0.000028     -0.000011
     -1.16482      3.45060      8.97711         0.000075     -0.000001      0.000070
      2.60308     -3.39437      5.92704        -0.000009      0.000052      0.000042
     -1.13812      5.15671      4.82915         0.000143      0.000230      0.000019
     -4.25084     -3.35955      7.83154        -0.000146     -0.000032      0.000103
     -3.40874     -0.83968      7.89708         0.000035     -0.000117     -0.000238
     -1.79006      0.16556      9.77936        -0.000222     -0.000174      0.000005
     -1.80338      1.37757      2.44788        -0.000013     -0.000081     -0.000029
     -1.79260      1.15319      7.34240         0.000034     -0.000039      0.000074
     -0.95544      1.81312      4.89434        -0.000051     -0.000182      0.000008
     -0.77937      3.50651      6.92977        -0.000186     -0.000024     -0.000117
     -0.79931     -1.31499      7.78128         0.000031     -0.000042      0.000041
     -0.58678     -1.03489     11.88156        -0.000016     -0.000048     -0.000054
     -0.04468     -4.36030      4.65925         0.000175      0.000337     -0.000124
      0.63971     -3.50121      7.70697         0.000106     -0.000005     -0.000001
      0.77610      5.62137      6.64092        -0.000014     -0.000099      0.000265
      0.75425      1.12410      2.93759        -0.000008      0.000047     -0.000028
      0.84260     -1.82707      9.80953         0.000096     -0.000006      0.000001
      0.83519      1.40209      6.86834        -0.000002      0.000093      0.000009
      1.40856     -4.96661      9.79836        -0.000011     -0.000063     -0.000020
      1.88159     -1.21190      7.47190         0.000002      0.000049     -0.000022
      1.81822     -0.40793      4.86888         0.000009      0.000091     -0.000010
     -2.12352      1.10509     12.18940         0.000012     -0.000043     -0.000013
      2.03417     -1.33131     12.14024        -0.000039      0.000027      0.000047
     -1.81448      5.86101      7.25737        -0.000049     -0.000000      0.000026
      3.34671      1.14850      3.33124        -0.000015      0.000045     -0.000093
      3.64600      0.88745      6.64557        -0.000027      0.000017      0.000009
      4.47130      3.40080      6.94295         0.000056     -0.000019     -0.000011
     -4.67162     -1.82347      8.16514        -0.000017      0.000030     -0.000009
     -1.93553     -0.23045      8.19263        -0.000046     -0.000145     -0.000037
     -1.91974     -0.27899     11.34766        -0.000099     -0.000152      0.000067
     -0.72368      5.04035      6.38888        -0.000050      0.000017      0.000078
     -0.61636      1.92854      6.48380        -0.000082     -0.000043     -0.000007
     -0.57596      1.96271      3.31892        -0.000108     -0.000108      0.000030
      0.66674     -1.93202      8.20111         0.000084      0.000001      0.000010
      0.69984     -1.93068     11.41337         0.000033     -0.000033     -0.000009
      0.81234     -5.01074      8.29512         0.000033     -0.000023     -0.000053
      2.01627      0.22465      3.39381        -0.000021      0.000088     -0.000049
      4.86946      1.87426      6.46736         0.000005     -0.000049     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749487 eV

  ML energy  without entropy=     -320.90749487  ML energy(sigma->0) =     -320.90749487

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.19026268 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2354  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27177   -14.06331   -14.10734     0.79573    -0.44981    -0.85197
  in kB     -28.41978   -28.00467   -28.09236     1.58456    -0.89572    -1.69655
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.419     -28.005     -28.092       1.585      -0.896      -1.697
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07060      0.22598      6.52036        -0.000058      0.000102     -0.000009
      0.97475     -3.86031      4.81191         0.000127      0.000157     -0.000020
      2.16471     -3.16752      4.94256         0.000125      0.000099      0.000072
      1.92600     -2.01276      4.89583         0.000038      0.000026     -0.000011
     -1.16406      3.45063      8.97751         0.000062     -0.000002      0.000064
      2.60327     -3.39419      5.92738        -0.000013      0.000049      0.000037
     -1.13815      5.15680      4.82915         0.000147      0.000221      0.000019
     -4.25089     -3.35956      7.83162        -0.000140     -0.000030      0.000095
     -3.40876     -0.83971      7.89704         0.000037     -0.000115     -0.000235
     -1.79008      0.16547      9.77937        -0.000221     -0.000165      0.000003
     -1.80337      1.37754      2.44782        -0.000014     -0.000078     -0.000022
     -1.79262      1.15320      7.34246         0.000035     -0.000038      0.000068
     -0.95557      1.81304      4.89434        -0.000039     -0.000175      0.000007
     -0.77943      3.50651      6.92971        -0.000181     -0.000025     -0.000111
     -0.79934     -1.31500      7.78124         0.000035     -0.000042      0.000044
     -0.58682     -1.03494     11.88160        -0.000011     -0.000043     -0.000057
     -0.04423     -4.36000      4.65895         0.000135      0.000311     -0.000094
      0.63973     -3.50121      7.70695         0.000104     -0.000005      0.000002
      0.77604      5.62138      6.64098        -0.000009     -0.000101      0.000259
      0.75422      1.12409      2.93766        -0.000007      0.000047     -0.000036
      0.84251     -1.82710      9.80953         0.000107     -0.000003      0.000001
      0.83515      1.40210      6.86828         0.000002      0.000092      0.000014
      1.40848     -4.96663      9.79834        -0.000003     -0.000062     -0.000018
      1.88157     -1.21187      7.47194         0.000003      0.000046     -0.000027
      1.81831     -0.40794      4.86890         0.000001      0.000092     -0.000012
     -2.12351      1.10508     12.18938         0.000011     -0.000043     -0.000013
      2.03415     -1.33132     12.14021        -0.000038      0.000028      0.000049
     -1.81455      5.86097      7.25740        -0.000042      0.000003      0.000023
      3.34669      1.14850      3.33114        -0.000013      0.000046     -0.000085
      3.64598      0.88744      6.64562        -0.000026      0.000017      0.000004
      4.47130      3.40078      6.94297         0.000055     -0.000015     -0.000014
     -4.67166     -1.82346      8.16515        -0.000010      0.000027     -0.000010
     -1.93556     -0.23048      8.19263        -0.000043     -0.000138     -0.000037
     -1.91977     -0.27902     11.34768        -0.000094     -0.000146      0.000065
     -0.72374      5.04036      6.38888        -0.000042      0.000016      0.000079
     -0.61642      1.92853      6.48379        -0.000072     -0.000043     -0.000004
     -0.57602      1.96268      3.31894        -0.000101     -0.000104      0.000026
      0.66670     -1.93202      8.20111         0.000091      0.000001      0.000009
      0.69980     -1.93070     11.41338         0.000039     -0.000028     -0.000009
      0.81232     -5.01075      8.29508         0.000035     -0.000021     -0.000047
      2.01626      0.22464      3.39381        -0.000019      0.000089     -0.000050
      4.86944      1.87424      6.46736         0.000009     -0.000048     -0.000023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749554 eV

  ML energy  without entropy=     -320.90749554  ML energy(sigma->0) =     -320.90749554

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.19176390 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2355  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27070   -14.06285   -14.10762     0.79630    -0.44955    -0.85193
  in kB     -28.41765   -28.00377   -28.09291     1.58570    -0.89520    -1.69648
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.417     -28.004     -28.093       1.586      -0.895      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07058      0.22599      6.52039        -0.000056      0.000100     -0.000014
      0.97524     -3.86016      4.81179         0.000090      0.000144     -0.000011
      2.16521     -3.16743      4.94273         0.000092      0.000093      0.000061
      1.92645     -2.01266      4.89586         0.000031      0.000024     -0.000011
     -1.16331      3.45066      8.97791         0.000049     -0.000003      0.000058
      2.60346     -3.39400      5.92772        -0.000016      0.000046      0.000031
     -1.13818      5.15690      4.82915         0.000150      0.000212      0.000019
     -4.25095     -3.35958      7.83170        -0.000134     -0.000028      0.000088
     -3.40878     -0.83973      7.89700         0.000039     -0.000113     -0.000232
     -1.79011      0.16537      9.77938        -0.000220     -0.000156      0.000002
     -1.80336      1.37750      2.44776        -0.000016     -0.000075     -0.000016
     -1.79263      1.15321      7.34252         0.000036     -0.000038      0.000061
     -0.95570      1.81296      4.89434        -0.000026     -0.000167      0.000006
     -0.77948      3.50650      6.92964        -0.000176     -0.000025     -0.000105
     -0.79937     -1.31501      7.78120         0.000039     -0.000042      0.000048
     -0.58687     -1.03499     11.88164        -0.000005     -0.000039     -0.000059
     -0.04378     -4.35971      4.65865         0.000099      0.000286     -0.000063
      0.63974     -3.50120      7.70692         0.000102     -0.000003      0.000004
      0.77598      5.62139      6.64105        -0.000004     -0.000104      0.000253
      0.75419      1.12408      2.93773        -0.000007      0.000047     -0.000044
      0.84241     -1.82713      9.80953         0.000117      0.000001      0.000001
      0.83512      1.40212      6.86822         0.000005      0.000091      0.000020
      1.40841     -4.96665      9.79832         0.000004     -0.000061     -0.000016
      1.88154     -1.21184      7.47199         0.000004      0.000043     -0.000031
      1.81840     -0.40795      4.86892        -0.000008      0.000092     -0.000014
     -2.12350      1.10508     12.18937         0.000009     -0.000043     -0.000012
      2.03412     -1.33133     12.14018        -0.000037      0.000028      0.000051
     -1.81462      5.86094      7.25743        -0.000035      0.000006      0.000020
      3.34667      1.14849      3.33105        -0.000011      0.000046     -0.000076
      3.64596      0.88744      6.64568        -0.000025      0.000018     -0.000000
      4.47130      3.40075      6.94299         0.000055     -0.000011     -0.000016
     -4.67170     -1.82346      8.16515        -0.000003      0.000026     -0.000010
     -1.93559     -0.23051      8.19263        -0.000040     -0.000131     -0.000037
     -1.91981     -0.27906     11.34770        -0.000089     -0.000139      0.000062
     -0.72379      5.04037      6.38888        -0.000032      0.000015      0.000079
     -0.61649      1.92852      6.48377        -0.000061     -0.000042     -0.000001
     -0.57607      1.96265      3.31897        -0.000093     -0.000099      0.000022
      0.66666     -1.93203      8.20110         0.000097      0.000001      0.000009
      0.69976     -1.93072     11.41338         0.000044     -0.000023     -0.000010
      0.81230     -5.01075      8.29503         0.000038     -0.000020     -0.000041
      2.01625      0.22463      3.39382        -0.000018      0.000090     -0.000050
      4.86942      1.87423      6.46735         0.000011     -0.000047     -0.000023
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749611 eV

  ML energy  without entropy=     -320.90749611  ML energy(sigma->0) =     -320.90749611

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.19326493 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2356  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26962   -14.06240   -14.10790     0.79687    -0.44929    -0.85190
  in kB     -28.41551   -28.00285   -28.09346     1.58684    -0.89469    -1.69641
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.415     -28.003     -28.093       1.587      -0.895      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07056      0.22600      6.52042        -0.000054      0.000098     -0.000019
      0.97573     -3.86000      4.81168         0.000052      0.000131     -0.000003
      2.16570     -3.16734      4.94291         0.000059      0.000088      0.000051
      1.92690     -2.01256      4.89590         0.000024      0.000022     -0.000011
     -1.16256      3.45070      8.97831         0.000037     -0.000004      0.000051
      2.60365     -3.39382      5.92805        -0.000020      0.000044      0.000025
     -1.13821      5.15699      4.82915         0.000153      0.000203      0.000019
     -4.25100     -3.35960      7.83178        -0.000129     -0.000028      0.000080
     -3.40880     -0.83976      7.89695         0.000041     -0.000110     -0.000229
     -1.79013      0.16527      9.77939        -0.000219     -0.000146      0.000001
     -1.80335      1.37747      2.44770        -0.000017     -0.000072     -0.000010
     -1.79265      1.15321      7.34259         0.000036     -0.000038      0.000054
     -0.95583      1.81288      4.89434        -0.000014     -0.000160      0.000005
     -0.77954      3.50650      6.92958        -0.000171     -0.000025     -0.000100
     -0.79939     -1.31502      7.78115         0.000042     -0.000041      0.000052
     -0.58692     -1.03503     11.88168         0.000001     -0.000035     -0.000062
     -0.04333     -4.35941      4.65836         0.000065      0.000262     -0.000033
      0.63976     -3.50120      7.70689         0.000100     -0.000001      0.000006
      0.77591      5.62140      6.64112         0.000001     -0.000106      0.000247
      0.75416      1.12407      2.93781        -0.000006      0.000047     -0.000052
      0.84232     -1.82716      9.80954         0.000128      0.000004      0.000001
      0.83508      1.40213      6.86816         0.000009      0.000089      0.000025
      1.40833     -4.96667      9.79830         0.000011     -0.000060     -0.000013
      1.88152     -1.21181      7.47204         0.000006      0.000039     -0.000036
      1.81849     -0.40795      4.86894        -0.000016      0.000092     -0.000016
     -2.12349      1.10508     12.18936         0.000008     -0.000044     -0.000011
      2.03410     -1.33134     12.14016        -0.000036      0.000028      0.000053
     -1.81469      5.86090      7.25746        -0.000029      0.000009      0.000017
      3.34666      1.14849      3.33096        -0.000009      0.000047     -0.000067
      3.64595      0.88743      6.64574        -0.000022      0.000019     -0.000005
      4.47131      3.40073      6.94301         0.000054     -0.000008     -0.000019
     -4.67173     -1.82345      8.16515         0.000004      0.000024     -0.000011
     -1.93562     -0.23055      8.19263        -0.000036     -0.000125     -0.000037
     -1.91984     -0.27909     11.34772        -0.000084     -0.000132      0.000059
     -0.72384      5.04038      6.38888        -0.000023      0.000014      0.000079
     -0.61655      1.92851      6.48376        -0.000051     -0.000042      0.000002
     -0.57612      1.96262      3.31899        -0.000085     -0.000094      0.000018
      0.66663     -1.93203      8.20110         0.000104     -0.000000      0.000009
      0.69972     -1.93075     11.41339         0.000049     -0.000017     -0.000011
      0.81228     -5.01075      8.29499         0.000040     -0.000020     -0.000035
      2.01624      0.22463      3.39382        -0.000016      0.000091     -0.000050
      4.86940      1.87421      6.46735         0.000014     -0.000045     -0.000023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749657 eV

  ML energy  without entropy=     -320.90749657  ML energy(sigma->0) =     -320.90749657

      MLFF:  cpu time      0.0108: real time      0.0125
     LOOP+:  cpu time      0.0108: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.19476578 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2357  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26853   -14.06193   -14.10817     0.79745    -0.44904    -0.85187
  in kB     -28.41334   -28.00193   -28.09400     1.58798    -0.89418    -1.69634
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.413     -28.002     -28.094       1.588      -0.894      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07054      0.22602      6.52045        -0.000052      0.000097     -0.000024
      0.97622     -3.85985      4.81157         0.000017      0.000120      0.000006
      2.16620     -3.16725      4.94308         0.000025      0.000083      0.000041
      1.92735     -2.01246      4.89593         0.000017      0.000020     -0.000011
     -1.16180      3.45073      8.97872         0.000025     -0.000005      0.000043
      2.60384     -3.39364      5.92839        -0.000023      0.000042      0.000019
     -1.13824      5.15709      4.82915         0.000156      0.000194      0.000018
     -4.25106     -3.35961      7.83185        -0.000123     -0.000027      0.000073
     -3.40882     -0.83979      7.89691         0.000043     -0.000106     -0.000226
     -1.79015      0.16518      9.77940        -0.000218     -0.000137      0.000001
     -1.80334      1.37744      2.44764        -0.000018     -0.000069     -0.000003
     -1.79266      1.15322      7.34265         0.000037     -0.000038      0.000048
     -0.95595      1.81280      4.89435        -0.000002     -0.000153      0.000003
     -0.77960      3.50649      6.92951        -0.000165     -0.000025     -0.000094
     -0.79942     -1.31504      7.78111         0.000045     -0.000039      0.000055
     -0.58696     -1.03508     11.88172         0.000008     -0.000031     -0.000064
     -0.04288     -4.35911      4.65806         0.000028      0.000236     -0.000002
      0.63978     -3.50120      7.70686         0.000098      0.000002      0.000007
      0.77585      5.62142      6.64119         0.000007     -0.000107      0.000240
      0.75414      1.12407      2.93788        -0.000004      0.000046     -0.000060
      0.84223     -1.82719      9.80954         0.000138      0.000008      0.000001
      0.83504      1.40214      6.86810         0.000012      0.000087      0.000030
      1.40825     -4.96669      9.79828         0.000018     -0.000059     -0.000010
      1.88149     -1.21179      7.47209         0.000007      0.000035     -0.000040
      1.81857     -0.40796      4.86896        -0.000025      0.000092     -0.000018
     -2.12348      1.10507     12.18934         0.000007     -0.000044     -0.000011
      2.03407     -1.33135     12.14013        -0.000034      0.000029      0.000056
     -1.81477      5.86087      7.25748        -0.000023      0.000013      0.000015
      3.34664      1.14848      3.33086        -0.000006      0.000048     -0.000059
      3.64593      0.88743      6.64579        -0.000020      0.000020     -0.000010
      4.47131      3.40071      6.94304         0.000053     -0.000006     -0.000021
     -4.67177     -1.82344      8.16515         0.000010      0.000022     -0.000011
     -1.93565     -0.23058      8.19263        -0.000033     -0.000118     -0.000038
     -1.91988     -0.27912     11.34775        -0.000080     -0.000126      0.000055
     -0.72390      5.04039      6.38888        -0.000013      0.000013      0.000079
     -0.61661      1.92850      6.48375        -0.000040     -0.000041      0.000004
     -0.57617      1.96260      3.31901        -0.000077     -0.000089      0.000015
      0.66659     -1.93204      8.20109         0.000111     -0.000001      0.000009
      0.69968     -1.93077     11.41340         0.000054     -0.000012     -0.000013
      0.81226     -5.01076      8.29495         0.000043     -0.000021     -0.000029
      2.01623      0.22462      3.39382        -0.000015      0.000092     -0.000051
      4.86938      1.87419      6.46735         0.000015     -0.000044     -0.000023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749692 eV

  ML energy  without entropy=     -320.90749692  ML energy(sigma->0) =     -320.90749692

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.19626646 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2358  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26740   -14.06147   -14.10843     0.79803    -0.44878    -0.85184
  in kB     -28.41109   -28.00100   -28.09452     1.58914    -0.89367    -1.69630
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.411     -28.001     -28.094       1.589      -0.894      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07052      0.22603      6.52047        -0.000050      0.000095     -0.000028
      0.97671     -3.85969      4.81145        -0.000013      0.000111      0.000016
      2.16670     -3.16716      4.94326        -0.000008      0.000077      0.000030
      1.92780     -2.01235      4.89597         0.000010      0.000018     -0.000011
     -1.16105      3.45076      8.97912         0.000016     -0.000006      0.000035
      2.60404     -3.39345      5.92873        -0.000027      0.000039      0.000014
     -1.13826      5.15718      4.82915         0.000159      0.000185      0.000017
     -4.25111     -3.35963      7.83193        -0.000120     -0.000027      0.000067
     -3.40884     -0.83982      7.89686         0.000046     -0.000103     -0.000223
     -1.79017      0.16508      9.77941        -0.000216     -0.000128      0.000002
     -1.80333      1.37741      2.44759        -0.000020     -0.000067      0.000003
     -1.79267      1.15322      7.34272         0.000037     -0.000038      0.000041
     -0.95608      1.81271      4.89435         0.000010     -0.000146      0.000002
     -0.77966      3.50649      6.92944        -0.000160     -0.000024     -0.000088
     -0.79945     -1.31505      7.78107         0.000047     -0.000037      0.000059
     -0.58701     -1.03513     11.88176         0.000014     -0.000026     -0.000066
     -0.04243     -4.35881      4.65776        -0.000014      0.000208      0.000027
      0.63980     -3.50119      7.70683         0.000096      0.000005      0.000009
      0.77579      5.62143      6.64126         0.000012     -0.000109      0.000234
      0.75411      1.12406      2.93795        -0.000003      0.000045     -0.000068
      0.84213     -1.82722      9.80954         0.000148      0.000011     -0.000000
      0.83500      1.40216      6.86804         0.000016      0.000086      0.000035
      1.40818     -4.96671      9.79826         0.000025     -0.000057     -0.000008
      1.88147     -1.21176      7.47213         0.000008      0.000032     -0.000045
      1.81866     -0.40797      4.86898        -0.000033      0.000092     -0.000020
     -2.12347      1.10507     12.18933         0.000005     -0.000044     -0.000010
      2.03404     -1.33137     12.14011        -0.000032      0.000029      0.000059
     -1.81484      5.86083      7.25751        -0.000017      0.000016      0.000013
      3.34662      1.14848      3.33077        -0.000004      0.000049     -0.000050
      3.64591      0.88742      6.64585        -0.000017      0.000021     -0.000015
      4.47132      3.40068      6.94306         0.000052     -0.000005     -0.000024
     -4.67181     -1.82344      8.16515         0.000015      0.000021     -0.000012
     -1.93568     -0.23061      8.19263        -0.000029     -0.000113     -0.000039
     -1.91991     -0.27916     11.34777        -0.000077     -0.000119      0.000051
     -0.72395      5.04041      6.38888        -0.000003      0.000011      0.000078
     -0.61668      1.92849      6.48373        -0.000030     -0.000040      0.000006
     -0.57623      1.96257      3.31904        -0.000069     -0.000083      0.000012
      0.66655     -1.93205      8.20109         0.000118     -0.000002      0.000010
      0.69964     -1.93079     11.41341         0.000060     -0.000006     -0.000016
      0.81224     -5.01076      8.29491         0.000045     -0.000022     -0.000023
      2.01623      0.22461      3.39383        -0.000014      0.000093     -0.000051
      4.86936      1.87417      6.46734         0.000017     -0.000041     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749717 eV

  ML energy  without entropy=     -320.90749717  ML energy(sigma->0) =     -320.90749717

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.19776695 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2359  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26627   -14.06098   -14.10869     0.79860    -0.44852    -0.85181
  in kB     -28.40883   -28.00004   -28.09503     1.59028    -0.89314    -1.69624
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.409     -28.000     -28.095       1.590      -0.893      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07050      0.22604      6.52050        -0.000048      0.000093     -0.000033
      0.97721     -3.85953      4.81134        -0.000039      0.000103      0.000025
      2.16720     -3.16707      4.94344        -0.000041      0.000071      0.000017
      1.92825     -2.01225      4.89600         0.000002      0.000015     -0.000012
     -1.16030      3.45080      8.97952         0.000003     -0.000007      0.000029
      2.60423     -3.39327      5.92907        -0.000030      0.000037      0.000008
     -1.13829      5.15728      4.82915         0.000161      0.000176      0.000017
     -4.25117     -3.35964      7.83201        -0.000114     -0.000027      0.000059
     -3.40886     -0.83985      7.89682         0.000048     -0.000099     -0.000220
     -1.79020      0.16498      9.77942        -0.000215     -0.000118      0.000003
     -1.80332      1.37738      2.44753        -0.000022     -0.000064      0.000009
     -1.79269      1.15323      7.34278         0.000036     -0.000039      0.000035
     -0.95621      1.81263      4.89435         0.000022     -0.000139      0.000002
     -0.77971      3.50648      6.92938        -0.000155     -0.000023     -0.000082
     -0.79947     -1.31506      7.78103         0.000048     -0.000035      0.000062
     -0.58705     -1.03518     11.88180         0.000020     -0.000021     -0.000068
     -0.04198     -4.35852      4.65747        -0.000058      0.000178      0.000056
      0.63982     -3.50119      7.70681         0.000094      0.000007      0.000010
      0.77572      5.62144      6.64133         0.000016     -0.000107      0.000229
      0.75408      1.12405      2.93803        -0.000001      0.000044     -0.000076
      0.84204     -1.82725      9.80955         0.000157      0.000014     -0.000001
      0.83496      1.40217      6.86798         0.000020      0.000084      0.000040
      1.40810     -4.96673      9.79824         0.000031     -0.000056     -0.000006
      1.88144     -1.21173      7.47218         0.000010      0.000028     -0.000050
      1.81875     -0.40797      4.86900        -0.000041      0.000092     -0.000023
     -2.12346      1.10507     12.18932         0.000006     -0.000046     -0.000011
      2.03402     -1.33138     12.14008        -0.000029      0.000030      0.000062
     -1.81491      5.86080      7.25754        -0.000012      0.000020      0.000011
      3.34660      1.14848      3.33067        -0.000002      0.000050     -0.000041
      3.64589      0.88741      6.64591        -0.000015      0.000022     -0.000019
      4.47132      3.40066      6.94308         0.000051     -0.000005     -0.000026
     -4.67184     -1.82343      8.16515         0.000021      0.000020     -0.000013
     -1.93571     -0.23064      8.19263        -0.000024     -0.000108     -0.000040
     -1.91995     -0.27919     11.34779        -0.000073     -0.000113      0.000047
     -0.72401      5.04042      6.38888         0.000007      0.000009      0.000077
     -0.61674      1.92848      6.48372        -0.000019     -0.000038      0.000008
     -0.57628      1.96254      3.31906        -0.000060     -0.000078      0.000009
      0.66651     -1.93205      8.20108         0.000124     -0.000003      0.000013
      0.69960     -1.93082     11.41342         0.000065     -0.000000     -0.000019
      0.81222     -5.01076      8.29487         0.000049     -0.000022     -0.000016
      2.01622      0.22461      3.39383        -0.000013      0.000094     -0.000052
      4.86934      1.87415      6.46734         0.000019     -0.000039     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749731 eV

  ML energy  without entropy=     -320.90749731  ML energy(sigma->0) =     -320.90749731

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.19926728 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2360  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26515   -14.06051   -14.10895     0.79919    -0.44826    -0.85177
  in kB     -28.40659   -27.99909   -28.09556     1.59146    -0.89264    -1.69616
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.406     -27.999     -28.095       1.592      -0.893      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07048      0.22606      6.52053        -0.000045      0.000091     -0.000037
      0.97770     -3.85937      4.81123        -0.000068      0.000095      0.000035
      2.16769     -3.16698      4.94361        -0.000072      0.000064      0.000004
      1.92870     -2.01215      4.89603        -0.000005      0.000013     -0.000012
     -1.15954      3.45083      8.97993        -0.000011     -0.000007      0.000025
      2.60442     -3.39308      5.92940        -0.000033      0.000034      0.000004
     -1.13832      5.15737      4.82914         0.000164      0.000167      0.000016
     -4.25123     -3.35966      7.83209        -0.000108     -0.000027      0.000051
     -3.40888     -0.83988      7.89677         0.000050     -0.000096     -0.000217
     -1.79022      0.16489      9.77943        -0.000213     -0.000109      0.000004
     -1.80331      1.37735      2.44747        -0.000024     -0.000061      0.000015
     -1.79270      1.15323      7.34284         0.000036     -0.000039      0.000029
     -0.95634      1.81255      4.89436         0.000034     -0.000132      0.000002
     -0.77977      3.50648      6.92931        -0.000150     -0.000022     -0.000076
     -0.79950     -1.31507      7.78099         0.000049     -0.000032      0.000066
     -0.58710     -1.03523     11.88184         0.000025     -0.000016     -0.000070
     -0.04153     -4.35822      4.65717        -0.000101      0.000149      0.000086
      0.63984     -3.50119      7.70678         0.000092      0.000008      0.000012
      0.77566      5.62145      6.64140         0.000022     -0.000108      0.000222
      0.75406      1.12405      2.93810         0.000002      0.000042     -0.000083
      0.84195     -1.82728      9.80955         0.000166      0.000017     -0.000002
      0.83492      1.40219      6.86792         0.000023      0.000082      0.000045
      1.40802     -4.96676      9.79822         0.000037     -0.000055     -0.000004
      1.88142     -1.21170      7.47223         0.000012      0.000025     -0.000056
      1.81884     -0.40798      4.86902        -0.000050      0.000092     -0.000026
     -2.12345      1.10506     12.18930         0.000004     -0.000044     -0.000009
      2.03399     -1.33139     12.14005        -0.000025      0.000030      0.000066
     -1.81498      5.86076      7.25757        -0.000006      0.000024      0.000009
      3.34659      1.14847      3.33058         0.000000      0.000050     -0.000033
      3.64587      0.88741      6.64597        -0.000012      0.000023     -0.000024
      4.47132      3.40064      6.94310         0.000050     -0.000005     -0.000029
     -4.67188     -1.82343      8.16515         0.000026      0.000019     -0.000014
     -1.93574     -0.23067      8.19263        -0.000019     -0.000103     -0.000041
     -1.91998     -0.27923     11.34781        -0.000069     -0.000107      0.000043
     -0.72406      5.04043      6.38888         0.000017      0.000007      0.000076
     -0.61680      1.92847      6.48371        -0.000009     -0.000037      0.000008
     -0.57633      1.96251      3.31909        -0.000051     -0.000072      0.000005
      0.66648     -1.93206      8.20108         0.000131     -0.000003      0.000015
      0.69956     -1.93084     11.41343         0.000071      0.000005     -0.000023
      0.81220     -5.01076      8.29483         0.000052     -0.000023     -0.000010
      2.01621      0.22460      3.39383        -0.000012      0.000096     -0.000052
      4.86932      1.87414      6.46733         0.000021     -0.000036     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749734 eV

  ML energy  without entropy=     -320.90749734  ML energy(sigma->0) =     -320.90749734

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.20076743 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2361  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26401   -14.06003   -14.10921     0.79979    -0.44801    -0.85173
  in kB     -28.40434   -27.99814   -28.09607     1.59264    -0.89213    -1.69608
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.404     -27.998     -28.096       1.593      -0.892      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07046      0.22607      6.52056        -0.000042      0.000089     -0.000042
      0.97819     -3.85921      4.81112        -0.000101      0.000084      0.000043
      2.16819     -3.16689      4.94379        -0.000102      0.000058     -0.000009
      1.92915     -2.01205      4.89607        -0.000013      0.000012     -0.000013
     -1.15879      3.45086      8.98033        -0.000025     -0.000008      0.000021
      2.60460     -3.39290      5.92974        -0.000036      0.000031     -0.000001
     -1.13834      5.15747      4.82914         0.000167      0.000158      0.000016
     -4.25128     -3.35968      7.83217        -0.000102     -0.000027      0.000043
     -3.40890     -0.83991      7.89672         0.000052     -0.000093     -0.000213
     -1.79025      0.16479      9.77944        -0.000212     -0.000100      0.000005
     -1.80330      1.37732      2.44741        -0.000026     -0.000059      0.000021
     -1.79272      1.15324      7.34291         0.000036     -0.000040      0.000023
     -0.95647      1.81247      4.89436         0.000045     -0.000125      0.000003
     -0.77983      3.50647      6.92925        -0.000144     -0.000021     -0.000069
     -0.79952     -1.31509      7.78095         0.000049     -0.000029      0.000069
     -0.58715     -1.03527     11.88188         0.000029     -0.000010     -0.000071
     -0.04108     -4.35792      4.65688        -0.000140      0.000121      0.000115
      0.63986     -3.50118      7.70675         0.000090      0.000008      0.000013
      0.77560      5.62146      6.64147         0.000029     -0.000109      0.000215
      0.75403      1.12404      2.93817         0.000005      0.000041     -0.000091
      0.84186     -1.82731      9.80955         0.000175      0.000020     -0.000003
      0.83488      1.40220      6.86786         0.000026      0.000080      0.000050
      1.40795     -4.96678      9.79820         0.000043     -0.000053     -0.000003
      1.88139     -1.21167      7.47227         0.000015      0.000022     -0.000061
      1.81892     -0.40798      4.86903        -0.000058      0.000092     -0.000028
     -2.12344      1.10506     12.18929         0.000002     -0.000042     -0.000007
      2.03397     -1.33140     12.14003        -0.000021      0.000031      0.000070
     -1.81505      5.86073      7.25759        -0.000001      0.000027      0.000007
      3.34657      1.14847      3.33048         0.000002      0.000051     -0.000024
      3.64585      0.88740      6.64602        -0.000011      0.000023     -0.000028
      4.47133      3.40062      6.94312         0.000049     -0.000004     -0.000032
     -4.67192     -1.82342      8.16516         0.000031      0.000019     -0.000015
     -1.93577     -0.23071      8.19263        -0.000014     -0.000098     -0.000042
     -1.92002     -0.27926     11.34784        -0.000065     -0.000103      0.000039
     -0.72412      5.04044      6.38888         0.000026      0.000005      0.000075
     -0.61687      1.92846      6.48369         0.000001     -0.000035      0.000009
     -0.57639      1.96248      3.31911        -0.000042     -0.000067      0.000002
      0.66644     -1.93207      8.20107         0.000137     -0.000002      0.000019
      0.69952     -1.93087     11.41343         0.000077      0.000010     -0.000026
      0.81218     -5.01077      8.29478         0.000056     -0.000023     -0.000004
      2.01620      0.22459      3.39383        -0.000012      0.000097     -0.000052
      4.86930      1.87412      6.46733         0.000023     -0.000032     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749727 eV

  ML energy  without entropy=     -320.90749727  ML energy(sigma->0) =     -320.90749727

      MLFF:  cpu time      0.0143: real time      0.0146
     LOOP+:  cpu time      0.0143: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.20226739 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2362  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26288   -14.05955   -14.10946     0.80038    -0.44775    -0.85169
  in kB     -28.40207   -27.99717   -28.09658     1.59382    -0.89162    -1.69600
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.17 kB
  Total+kin.   -28.402     -27.997     -28.096       1.594      -0.892      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07044      0.22608      6.52058        -0.000038      0.000087     -0.000046
      0.97868     -3.85906      4.81101        -0.000138      0.000071      0.000051
      2.16869     -3.16680      4.94396        -0.000133      0.000052     -0.000020
      1.92959     -2.01194      4.89610        -0.000021      0.000011     -0.000013
     -1.15804      3.45089      8.98073        -0.000038     -0.000008      0.000015
      2.60479     -3.39271      5.93008        -0.000039      0.000029     -0.000006
     -1.13837      5.15757      4.82914         0.000170      0.000148      0.000016
     -4.25134     -3.35969      7.83225        -0.000095     -0.000026      0.000036
     -3.40892     -0.83994      7.89667         0.000053     -0.000089     -0.000210
     -1.79027      0.16469      9.77945        -0.000210     -0.000091      0.000005
     -1.80329      1.37729      2.44735        -0.000028     -0.000056      0.000027
     -1.79273      1.15324      7.34297         0.000036     -0.000041      0.000017
     -0.95660      1.81238      4.89436         0.000057     -0.000117      0.000004
     -0.77989      3.50646      6.92918        -0.000139     -0.000020     -0.000063
     -0.79955     -1.31510      7.78091         0.000050     -0.000026      0.000073
     -0.58719     -1.03532     11.88191         0.000032     -0.000004     -0.000073
     -0.04063     -4.35762      4.65658        -0.000175      0.000096      0.000146
      0.63988     -3.50118      7.70672         0.000088      0.000007      0.000015
      0.77554      5.62147      6.64154         0.000036     -0.000109      0.000208
      0.75400      1.12403      2.93824         0.000007      0.000039     -0.000098
      0.84177     -1.82734      9.80956         0.000184      0.000023     -0.000004
      0.83484      1.40222      6.86780         0.000030      0.000078      0.000055
      1.40787     -4.96680      9.79818         0.000049     -0.000051     -0.000002
      1.88137     -1.21164      7.47232         0.000018      0.000019     -0.000067
      1.81901     -0.40799      4.86905        -0.000066      0.000092     -0.000030
     -2.12343      1.10506     12.18928        -0.000001     -0.000040     -0.000005
      2.03394     -1.33141     12.14000        -0.000018      0.000032      0.000074
     -1.81512      5.86069      7.25762         0.000005      0.000030      0.000005
      3.34655      1.14846      3.33039         0.000003      0.000052     -0.000015
      3.64583      0.88740      6.64608        -0.000010      0.000023     -0.000033
      4.47133      3.40059      6.94314         0.000047     -0.000004     -0.000035
     -4.67195     -1.82341      8.16516         0.000036      0.000018     -0.000016
     -1.93580     -0.23074      8.19263        -0.000008     -0.000093     -0.000042
     -1.92005     -0.27929     11.34786        -0.000060     -0.000098      0.000034
     -0.72417      5.04045      6.38889         0.000035      0.000003      0.000074
     -0.61693      1.92845      6.48368         0.000011     -0.000033      0.000010
     -0.57644      1.96245      3.31914        -0.000033     -0.000063     -0.000002
      0.66641     -1.93207      8.20107         0.000142      0.000000      0.000022
      0.69948     -1.93089     11.41344         0.000084      0.000014     -0.000030
      0.81216     -5.01077      8.29474         0.000061     -0.000023      0.000003
      2.01620      0.22459      3.39384        -0.000011      0.000099     -0.000053
      4.86928      1.87410      6.46732         0.000026     -0.000028     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749709 eV

  ML energy  without entropy=     -320.90749709  ML energy(sigma->0) =     -320.90749709

      MLFF:  cpu time      0.0161: real time      0.0267
     LOOP+:  cpu time      0.0161: real time      0.0267

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.20376718 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2363  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26173   -14.05906   -14.10971     0.80098    -0.44750    -0.85166
  in kB     -28.39979   -27.99621   -28.09708     1.59501    -0.89112    -1.69593
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.399     -27.996     -28.097       1.595      -0.891      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07042      0.22610      6.52061        -0.000034      0.000085     -0.000050
      0.97917     -3.85890      4.81089        -0.000175      0.000058      0.000059
      2.16918     -3.16671      4.94414        -0.000164      0.000046     -0.000029
      1.93004     -2.01184      4.89614        -0.000028      0.000010     -0.000015
     -1.15729      3.45093      8.98114        -0.000050     -0.000010      0.000008
      2.60498     -3.39253      5.93041        -0.000042      0.000026     -0.000011
     -1.13839      5.15767      4.82914         0.000172      0.000139      0.000016
     -4.25140     -3.35971      7.83233        -0.000089     -0.000025      0.000028
     -3.40894     -0.83997      7.89662         0.000054     -0.000086     -0.000206
     -1.79030      0.16459      9.77946        -0.000208     -0.000082      0.000005
     -1.80328      1.37725      2.44729        -0.000030     -0.000053      0.000032
     -1.79274      1.15325      7.34304         0.000036     -0.000041      0.000010
     -0.95673      1.81230      4.89437         0.000069     -0.000110      0.000005
     -0.77995      3.50646      6.92911        -0.000133     -0.000019     -0.000057
     -0.79957     -1.31511      7.78086         0.000051     -0.000023      0.000077
     -0.58724     -1.03537     11.88195         0.000035      0.000003     -0.000076
     -0.04018     -4.35732      4.65629        -0.000209      0.000071      0.000176
      0.63990     -3.50118      7.70669         0.000086      0.000004      0.000017
      0.77547      5.62148      6.64161         0.000044     -0.000110      0.000201
      0.75398      1.12403      2.93832         0.000009      0.000038     -0.000106
      0.84168     -1.82737      9.80956         0.000192      0.000025     -0.000005
      0.83480      1.40223      6.86774         0.000033      0.000076      0.000059
      1.40780     -4.96682      9.79816         0.000054     -0.000049     -0.000002
      1.88134     -1.21161      7.47237         0.000020      0.000016     -0.000073
      1.81910     -0.40799      4.86907        -0.000074      0.000092     -0.000033
     -2.12342      1.10505     12.18926        -0.000003     -0.000037     -0.000003
      2.03392     -1.33142     12.13998        -0.000015      0.000033      0.000077
     -1.81519      5.86066      7.25765         0.000012      0.000033      0.000002
      3.34653      1.14846      3.33029         0.000004      0.000052     -0.000007
      3.64582      0.88739      6.64614        -0.000009      0.000023     -0.000038
      4.47134      3.40057      6.94317         0.000046     -0.000002     -0.000038
     -4.67199     -1.82341      8.16516         0.000042      0.000017     -0.000017
     -1.93583     -0.23077      8.19263        -0.000003     -0.000089     -0.000042
     -1.92009     -0.27933     11.34788        -0.000055     -0.000094      0.000031
     -0.72422      5.04046      6.38889         0.000043      0.000001      0.000073
     -0.61699      1.92844      6.48367         0.000020     -0.000031      0.000010
     -0.57649      1.96242      3.31916        -0.000023     -0.000059     -0.000006
      0.66637     -1.93208      8.20106         0.000147      0.000002      0.000025
      0.69944     -1.93091     11.41345         0.000091      0.000018     -0.000033
      0.81214     -5.01078      8.29470         0.000065     -0.000022      0.000009
      2.01619      0.22458      3.39384        -0.000011      0.000100     -0.000053
      4.86926      1.87408      6.46732         0.000029     -0.000024     -0.000023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749680 eV

  ML energy  without entropy=     -320.90749680  ML energy(sigma->0) =     -320.90749680

      MLFF:  cpu time      0.0184: real time      0.0186
     LOOP+:  cpu time      0.0184: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.20526680 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2364  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26057   -14.05857   -14.10996     0.80158    -0.44725    -0.85162
  in kB     -28.39749   -27.99524   -28.09756     1.59620    -0.89061    -1.69585
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.397     -27.995     -28.097       1.596      -0.891      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07040      0.22611      6.52064        -0.000030      0.000082     -0.000054
      0.97966     -3.85874      4.81078        -0.000208      0.000046      0.000068
      2.16968     -3.16662      4.94432        -0.000197      0.000040     -0.000037
      1.93049     -2.01173      4.89617        -0.000036      0.000009     -0.000016
     -1.15654      3.45096      8.98154        -0.000060     -0.000011     -0.000000
      2.60517     -3.39234      5.93075        -0.000045      0.000024     -0.000017
     -1.13842      5.15776      4.82914         0.000175      0.000129      0.000016
     -4.25146     -3.35973      7.83241        -0.000083     -0.000023      0.000020
     -3.40896     -0.84000      7.89657         0.000055     -0.000083     -0.000202
     -1.79033      0.16449      9.77948        -0.000206     -0.000073      0.000003
     -1.80327      1.37722      2.44724        -0.000032     -0.000050      0.000038
     -1.79276      1.15325      7.34310         0.000036     -0.000042      0.000004
     -0.95686      1.81221      4.89437         0.000081     -0.000103      0.000005
     -0.78001      3.50645      6.92905        -0.000127     -0.000018     -0.000051
     -0.79960     -1.31513      7.78082         0.000053     -0.000021      0.000081
     -0.58729     -1.03542     11.88199         0.000037      0.000010     -0.000078
     -0.03973     -4.35702      4.65600        -0.000247      0.000044      0.000206
      0.63992     -3.50117      7.70667         0.000084      0.000002      0.000019
      0.77541      5.62149      6.64168         0.000050     -0.000111      0.000194
      0.75395      1.12402      2.93839         0.000011      0.000037     -0.000113
      0.84159     -1.82740      9.80956         0.000200      0.000028     -0.000005
      0.83476      1.40225      6.86768         0.000036      0.000074      0.000064
      1.40772     -4.96684      9.79815         0.000060     -0.000047     -0.000001
      1.88132     -1.21158      7.47241         0.000023      0.000012     -0.000078
      1.81919     -0.40800      4.86909        -0.000082      0.000093     -0.000034
     -2.12341      1.10505     12.18925        -0.000005     -0.000035     -0.000000
      2.03389     -1.33143     12.13995        -0.000013      0.000034      0.000080
     -1.81526      5.86062      7.25768         0.000018      0.000036     -0.000002
      3.34652      1.14846      3.33020         0.000004      0.000052      0.000002
      3.64580      0.88739      6.64619        -0.000009      0.000022     -0.000042
      4.47134      3.40055      6.94319         0.000045     -0.000000     -0.000041
     -4.67203     -1.82340      8.16516         0.000048      0.000016     -0.000018
     -1.93586     -0.23080      8.19263         0.000003     -0.000084     -0.000042
     -1.92012     -0.27936     11.34791        -0.000050     -0.000089      0.000027
     -0.72428      5.04047      6.38889         0.000051     -0.000001      0.000072
     -0.61706      1.92843      6.48365         0.000029     -0.000029      0.000011
     -0.57655      1.96239      3.31919        -0.000014     -0.000056     -0.000010
      0.66633     -1.93209      8.20106         0.000152      0.000005      0.000027
      0.69940     -1.93094     11.41346         0.000098      0.000021     -0.000036
      0.81212     -5.01078      8.29466         0.000069     -0.000021      0.000015
      2.01618      0.22458      3.39384        -0.000010      0.000102     -0.000054
      4.86924      1.87406      6.46731         0.000032     -0.000020     -0.000023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749641 eV

  ML energy  without entropy=     -320.90749641  ML energy(sigma->0) =     -320.90749641

      MLFF:  cpu time      0.0152: real time      0.0257
     LOOP+:  cpu time      0.0152: real time      0.0257

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.20676623 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2365  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25941   -14.05808   -14.11020     0.80218    -0.44699    -0.85158
  in kB     -28.39516   -27.99426   -28.09804     1.59740    -0.89011    -1.69577
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.395     -27.994     -28.098       1.598      -0.890      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07038      0.22612      6.52067        -0.000026      0.000079     -0.000059
      0.98015     -3.85858      4.81067        -0.000236      0.000037      0.000077
      2.17017     -3.16653      4.94449        -0.000231      0.000034     -0.000044
      1.93094     -2.01163      4.89620        -0.000044      0.000007     -0.000017
     -1.15578      3.45099      8.98195        -0.000071     -0.000013     -0.000008
      2.60536     -3.39215      5.93109        -0.000048      0.000021     -0.000022
     -1.13844      5.15786      4.82914         0.000177      0.000119      0.000016
     -4.25152     -3.35974      7.83249        -0.000076     -0.000020      0.000012
     -3.40898     -0.84003      7.89652         0.000056     -0.000081     -0.000198
     -1.79036      0.16440      9.77949        -0.000203     -0.000064      0.000001
     -1.80326      1.37719      2.44718        -0.000033     -0.000047      0.000044
     -1.79277      1.15326      7.34317         0.000036     -0.000042     -0.000002
     -0.95698      1.81213      4.89437         0.000092     -0.000095      0.000006
     -0.78007      3.50645      6.92898        -0.000121     -0.000017     -0.000044
     -0.79962     -1.31514      7.78078         0.000056     -0.000019      0.000086
     -0.58733     -1.03547     11.88203         0.000040      0.000016     -0.000081
     -0.03928     -4.35672      4.65570        -0.000289      0.000015      0.000235
      0.63994     -3.50117      7.70664         0.000082     -0.000001      0.000021
      0.77535      5.62150      6.64176         0.000057     -0.000112      0.000186
      0.75392      1.12402      2.93846         0.000013      0.000037     -0.000120
      0.84150     -1.82743      9.80957         0.000208      0.000031     -0.000005
      0.83472      1.40227      6.86762         0.000039      0.000072      0.000069
      1.40765     -4.96687      9.79813         0.000066     -0.000045     -0.000001
      1.88129     -1.21155      7.47246         0.000026      0.000009     -0.000084
      1.81927     -0.40800      4.86911        -0.000090      0.000093     -0.000036
     -2.12340      1.10504     12.18924        -0.000006     -0.000033      0.000001
      2.03386     -1.33144     12.13993        -0.000011      0.000035      0.000083
     -1.81533      5.86059      7.25771         0.000025      0.000038     -0.000005
      3.34650      1.14845      3.33010         0.000004      0.000053      0.000011
      3.64578      0.88738      6.64625        -0.000009      0.000022     -0.000047
      4.47135      3.40052      6.94321         0.000044      0.000003     -0.000045
     -4.67206     -1.82340      8.16516         0.000055      0.000015     -0.000019
     -1.93589     -0.23084      8.19263         0.000008     -0.000078     -0.000040
     -1.92016     -0.27940     11.34793        -0.000044     -0.000084      0.000024
     -0.72433      5.04048      6.38889         0.000059     -0.000003      0.000071
     -0.61712      1.92842      6.48364         0.000038     -0.000027      0.000013
     -0.57660      1.96237      3.31921        -0.000004     -0.000053     -0.000015
      0.66630     -1.93209      8.20105         0.000156      0.000009      0.000029
      0.69936     -1.93096     11.41347         0.000105      0.000023     -0.000038
      0.81211     -5.01078      8.29462         0.000072     -0.000020      0.000022
      2.01617      0.22457      3.39385        -0.000008      0.000103     -0.000055
      4.86922      1.87404      6.46731         0.000035     -0.000017     -0.000022
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749591 eV

  ML energy  without entropy=     -320.90749591  ML energy(sigma->0) =     -320.90749591

      MLFF:  cpu time      0.0132: real time      0.0139
     LOOP+:  cpu time      0.0132: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.20826549 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2366  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25823   -14.05759   -14.11043     0.80278    -0.44674    -0.85153
  in kB     -28.39282   -27.99329   -28.09850     1.59861    -0.88961    -1.69568
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.393     -27.993     -28.098       1.599      -0.890      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07036      0.22614      6.52069        -0.000021      0.000077     -0.000063
      0.98064     -3.85842      4.81056        -0.000261      0.000029      0.000087
      2.17067     -3.16644      4.94467        -0.000265      0.000028     -0.000054
      1.93139     -2.01153      4.89624        -0.000051      0.000005     -0.000019
     -1.15503      3.45102      8.98235        -0.000082     -0.000014     -0.000015
      2.60554     -3.39196      5.93142        -0.000051      0.000018     -0.000027
     -1.13846      5.15796      4.82914         0.000180      0.000110      0.000016
     -4.25157     -3.35976      7.83256        -0.000070     -0.000018      0.000005
     -3.40900     -0.84006      7.89647         0.000056     -0.000078     -0.000193
     -1.79038      0.16430      9.77950        -0.000201     -0.000055     -0.000001
     -1.80325      1.37716      2.44712        -0.000035     -0.000043      0.000050
     -1.79279      1.15326      7.34323         0.000037     -0.000042     -0.000009
     -0.95711      1.81205      4.89437         0.000104     -0.000088      0.000005
     -0.78013      3.50644      6.92891        -0.000115     -0.000017     -0.000038
     -0.79965     -1.31516      7.78074         0.000060     -0.000018      0.000090
     -0.58738     -1.03552     11.88207         0.000044      0.000022     -0.000084
     -0.03883     -4.35642      4.65541        -0.000332     -0.000014      0.000263
      0.63996     -3.50117      7.70661         0.000080     -0.000004      0.000024
      0.77529      5.62151      6.64183         0.000062     -0.000113      0.000179
      0.75389      1.12401      2.93853         0.000014      0.000037     -0.000127
      0.84141     -1.82746      9.80957         0.000216      0.000034     -0.000005
      0.83469      1.40228      6.86756         0.000042      0.000070      0.000073
      1.40757     -4.96689      9.79811         0.000071     -0.000043      0.000001
      1.88127     -1.21152      7.47251         0.000028      0.000006     -0.000089
      1.81936     -0.40800      4.86913        -0.000097      0.000093     -0.000037
     -2.12339      1.10504     12.18922        -0.000007     -0.000032      0.000002
      2.03384     -1.33146     12.13990        -0.000010      0.000035      0.000084
     -1.81541      5.86055      7.25773         0.000033      0.000040     -0.000009
      3.34648      1.14845      3.33001         0.000005      0.000053      0.000020
      3.64576      0.88738      6.64631        -0.000008      0.000021     -0.000051
      4.47135      3.40050      6.94323         0.000042      0.000007     -0.000048
     -4.67210     -1.82339      8.16516         0.000063      0.000014     -0.000019
     -1.93592     -0.23087      8.19263         0.000013     -0.000073     -0.000039
     -1.92020     -0.27943     11.34795        -0.000038     -0.000078      0.000022
     -0.72439      5.04049      6.38889         0.000067     -0.000004      0.000070
     -0.61718      1.92841      6.48363         0.000047     -0.000024      0.000015
     -0.57665      1.96234      3.31924         0.000005     -0.000051     -0.000019
      0.66626     -1.93210      8.20105         0.000160      0.000012      0.000029
      0.69932     -1.93098     11.41347         0.000112      0.000026     -0.000039
      0.81209     -5.01079      8.29457         0.000075     -0.000019      0.000028
      2.01616      0.22456      3.39385        -0.000007      0.000104     -0.000056
      4.86920      1.87402      6.46730         0.000038     -0.000013     -0.000022
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749530 eV

  ML energy  without entropy=     -320.90749530  ML energy(sigma->0) =     -320.90749530

      MLFF:  cpu time      0.0158: real time      0.0160
     LOOP+:  cpu time      0.0158: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.20976458 E(eV): -.32090750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2367  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25705   -14.05710   -14.11065     0.80339    -0.44649    -0.85149
  in kB     -28.39047   -27.99231   -28.09895     1.59981    -0.88912    -1.69559
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.390     -27.992     -28.099       1.600      -0.889      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07034      0.22615      6.52072        -0.000017      0.000074     -0.000067
      0.98113     -3.85826      4.81045        -0.000289      0.000020      0.000096
      2.17116     -3.16635      4.94484        -0.000298      0.000022     -0.000065
      1.93183     -2.01142      4.89627        -0.000058      0.000003     -0.000020
     -1.15428      3.45105      8.98276        -0.000095     -0.000014     -0.000021
      2.60573     -3.39178      5.93176        -0.000054      0.000015     -0.000032
     -1.13849      5.15806      4.82914         0.000182      0.000100      0.000016
     -4.25163     -3.35977      7.83264        -0.000064     -0.000016     -0.000003
     -3.40902     -0.84009      7.89642         0.000057     -0.000075     -0.000189
     -1.79041      0.16420      9.77951        -0.000198     -0.000046     -0.000004
     -1.80324      1.37712      2.44706        -0.000036     -0.000039      0.000056
     -1.79280      1.15327      7.34330         0.000038     -0.000042     -0.000015
     -0.95724      1.81196      4.89438         0.000115     -0.000080      0.000004
     -0.78019      3.50644      6.92884        -0.000108     -0.000016     -0.000032
     -0.79967     -1.31517      7.78070         0.000064     -0.000017      0.000094
     -0.58742     -1.03556     11.88210         0.000048      0.000027     -0.000087
     -0.03839     -4.35612      4.65512        -0.000373     -0.000043      0.000292
      0.63999     -3.50116      7.70658         0.000078     -0.000005      0.000027
      0.77522      5.62152      6.64190         0.000068     -0.000115      0.000171
      0.75387      1.12400      2.93860         0.000015      0.000037     -0.000133
      0.84132     -1.82749      9.80957         0.000223      0.000036     -0.000005
      0.83465      1.40230      6.86751         0.000044      0.000069      0.000078
      1.40750     -4.96691      9.79809         0.000077     -0.000040      0.000003
      1.88124     -1.21149      7.47255         0.000030      0.000002     -0.000093
      1.81945     -0.40801      4.86915        -0.000105      0.000093     -0.000039
     -2.12338      1.10504     12.18921        -0.000008     -0.000032      0.000003
      2.03381     -1.33147     12.13988        -0.000010      0.000036      0.000086
     -1.81548      5.86052      7.25776         0.000040      0.000042     -0.000012
      3.34646      1.14845      3.32991         0.000005      0.000053      0.000028
      3.64574      0.88737      6.64636        -0.000007      0.000021     -0.000056
      4.47135      3.40048      6.94325         0.000041      0.000012     -0.000052
     -4.67214     -1.82338      8.16516         0.000071      0.000012     -0.000020
     -1.93595     -0.23090      8.19262         0.000016     -0.000066     -0.000037
     -1.92023     -0.27947     11.34797        -0.000032     -0.000072      0.000019
     -0.72444      5.04050      6.38890         0.000075     -0.000005      0.000069
     -0.61725      1.92840      6.48361         0.000055     -0.000022      0.000018
     -0.57671      1.96231      3.31926         0.000014     -0.000048     -0.000024
      0.66623     -1.93210      8.20104         0.000164      0.000015      0.000029
      0.69928     -1.93101     11.41348         0.000118      0.000029     -0.000039
      0.81207     -5.01079      8.29453         0.000077     -0.000017      0.000034
      2.01616      0.22456      3.39385        -0.000005      0.000104     -0.000057
      4.86918      1.87401      6.46730         0.000041     -0.000010     -0.000022
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749460 eV

  ML energy  without entropy=     -320.90749460  ML energy(sigma->0) =     -320.90749460

      MLFF:  cpu time      0.0105: real time      0.0144
     LOOP+:  cpu time      0.0105: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.21126349 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2368  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25586   -14.05661   -14.11088     0.80400    -0.44625    -0.85144
  in kB     -28.38810   -27.99133   -28.09939     1.60102    -0.88862    -1.69549
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.388     -27.991     -28.099       1.601      -0.889      -1.696
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07031      0.22617      6.52075        -0.000013      0.000070     -0.000072
      0.98162     -3.85810      4.81034        -0.000322      0.000007      0.000105
      2.17166     -3.16626      4.94502        -0.000329      0.000016     -0.000078
      1.93228     -2.01132      4.89630        -0.000066      0.000001     -0.000022
     -1.15353      3.45109      8.98317        -0.000108     -0.000015     -0.000026
      2.60592     -3.39159      5.93210        -0.000056      0.000013     -0.000036
     -1.13851      5.15816      4.82914         0.000185      0.000090      0.000016
     -4.25169     -3.35979      7.83272        -0.000058     -0.000014     -0.000010
     -3.40904     -0.84012      7.89637         0.000058     -0.000072     -0.000184
     -1.79044      0.16410      9.77952        -0.000195     -0.000037     -0.000007
     -1.80323      1.37709      2.44700        -0.000037     -0.000036      0.000062
     -1.79281      1.15327      7.34336         0.000039     -0.000042     -0.000021
     -0.95737      1.81187      4.89438         0.000127     -0.000073      0.000003
     -0.78025      3.50643      6.92878        -0.000102     -0.000016     -0.000026
     -0.79970     -1.31518      7.78066         0.000068     -0.000017      0.000099
     -0.58747     -1.03561     11.88214         0.000053      0.000032     -0.000090
     -0.03794     -4.35582      4.65482        -0.000409     -0.000069      0.000321
      0.64001     -3.50116      7.70655         0.000076     -0.000006      0.000030
      0.77516      5.62153      6.64198         0.000072     -0.000116      0.000163
      0.75384      1.12400      2.93867         0.000016      0.000037     -0.000140
      0.84123     -1.82752      9.80958         0.000230      0.000039     -0.000004
      0.83461      1.40232      6.86745         0.000047      0.000067      0.000082
      1.40742     -4.96693      9.79807         0.000083     -0.000038      0.000005
      1.88122     -1.21146      7.47260         0.000031     -0.000002     -0.000098
      1.81953     -0.40801      4.86917        -0.000113      0.000093     -0.000041
     -2.12337      1.10503     12.18920        -0.000008     -0.000032      0.000003
      2.03379     -1.33148     12.13985        -0.000009      0.000037      0.000087
     -1.81555      5.86048      7.25779         0.000047      0.000045     -0.000016
      3.34645      1.14845      3.32981         0.000005      0.000054      0.000037
      3.64572      0.88736      6.64642        -0.000005      0.000022     -0.000061
      4.47136      3.40046      6.94327         0.000039      0.000016     -0.000056
     -4.67217     -1.82338      8.16517         0.000078      0.000011     -0.000020
     -1.93598     -0.23093      8.19262         0.000020     -0.000060     -0.000035
     -1.92027     -0.27950     11.34800        -0.000026     -0.000065      0.000017
     -0.72450      5.04051      6.38890         0.000082     -0.000006      0.000069
     -0.61731      1.92839      6.48360         0.000063     -0.000019      0.000021
     -0.57676      1.96228      3.31929         0.000023     -0.000046     -0.000029
      0.66619     -1.93211      8.20104         0.000169      0.000018      0.000027
      0.69924     -1.93103     11.41349         0.000124      0.000032     -0.000038
      0.81205     -5.01079      8.29449         0.000079     -0.000017      0.000041
      2.01615      0.22455      3.39385        -0.000003      0.000104     -0.000058
      4.86916      1.87399      6.46729         0.000044     -0.000008     -0.000021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749378 eV

  ML energy  without entropy=     -320.90749378  ML energy(sigma->0) =     -320.90749378

      MLFF:  cpu time      0.0114: real time      0.0122
     LOOP+:  cpu time      0.0114: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.21276223 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2369  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25467   -14.05612   -14.11110     0.80460    -0.44600    -0.85139
  in kB     -28.38573   -27.99035   -28.09983     1.60223    -0.88814    -1.69540
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.385     -27.990     -28.100       1.602      -0.888      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07029      0.22618      6.52077        -0.000009      0.000067     -0.000076
      0.98210     -3.85794      4.81023        -0.000358     -0.000007      0.000114
      2.17215     -3.16616      4.94520        -0.000359      0.000010     -0.000091
      1.93273     -2.01121      4.89633        -0.000073     -0.000001     -0.000023
     -1.15278      3.45112      8.98357        -0.000121     -0.000015     -0.000030
      2.60610     -3.39140      5.93244        -0.000059      0.000010     -0.000041
     -1.13853      5.15826      4.82914         0.000187      0.000080      0.000016
     -4.25175     -3.35981      7.83280        -0.000051     -0.000012     -0.000017
     -3.40906     -0.84015      7.89632         0.000060     -0.000068     -0.000179
     -1.79047      0.16400      9.77953        -0.000192     -0.000029     -0.000010
     -1.80322      1.37706      2.44695        -0.000039     -0.000032      0.000068
     -1.79283      1.15328      7.34343         0.000041     -0.000043     -0.000028
     -0.95750      1.81179      4.89438         0.000138     -0.000065      0.000001
     -0.78032      3.50642      6.92871        -0.000096     -0.000016     -0.000019
     -0.79972     -1.31520      7.78062         0.000072     -0.000016      0.000103
     -0.58751     -1.03566     11.88218         0.000058      0.000037     -0.000094
     -0.03749     -4.35551      4.65453        -0.000442     -0.000093      0.000350
      0.64003     -3.50116      7.70653         0.000073     -0.000005      0.000034
      0.77510      5.62154      6.64205         0.000077     -0.000118      0.000155
      0.75381      1.12399      2.93874         0.000017      0.000037     -0.000147
      0.84115     -1.82755      9.80958         0.000237      0.000042     -0.000004
      0.83457      1.40233      6.86739         0.000049      0.000065      0.000087
      1.40735     -4.96696      9.79805         0.000088     -0.000035      0.000008
      1.88119     -1.21143      7.47264         0.000033     -0.000006     -0.000102
      1.81962     -0.40801      4.86919        -0.000121      0.000093     -0.000042
     -2.12336      1.10503     12.18918        -0.000008     -0.000033      0.000002
      2.03376     -1.33149     12.13983        -0.000009      0.000038      0.000088
     -1.81562      5.86045      7.25782         0.000054      0.000048     -0.000019
      3.34643      1.14844      3.32972         0.000006      0.000055      0.000046
      3.64570      0.88736      6.64648        -0.000002      0.000023     -0.000066
      4.47137      3.40043      6.94329         0.000037      0.000020     -0.000060
     -4.67221     -1.82337      8.16517         0.000085      0.000009     -0.000020
     -1.93601     -0.23097      8.19262         0.000023     -0.000054     -0.000034
     -1.92030     -0.27954     11.34802        -0.000020     -0.000057      0.000015
     -0.72455      5.04052      6.38890         0.000091     -0.000007      0.000068
     -0.61737      1.92838      6.48359         0.000072     -0.000017      0.000024
     -0.57681      1.96225      3.31931         0.000032     -0.000043     -0.000033
      0.66616     -1.93212      8.20104         0.000173      0.000020      0.000025
      0.69920     -1.93105     11.41350         0.000130      0.000036     -0.000037
      0.81203     -5.01080      8.29445         0.000080     -0.000016      0.000047
      2.01614      0.22455      3.39385        -0.000001      0.000104     -0.000060
      4.86914      1.87397      6.46729         0.000046     -0.000005     -0.000021
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749287 eV

  ML energy  without entropy=     -320.90749287  ML energy(sigma->0) =     -320.90749287

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.21426079 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2370  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25347   -14.05563   -14.11131     0.80521    -0.44576    -0.85134
  in kB     -28.38334   -27.98937   -28.10026     1.60345    -0.88765    -1.69529
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.383     -27.989     -28.100       1.604      -0.888      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07027      0.22620      6.52080        -0.000006      0.000064     -0.000080
      0.98259     -3.85778      4.81012        -0.000394     -0.000022      0.000123
      2.17265     -3.16607      4.94537        -0.000389      0.000005     -0.000102
      1.93318     -2.01111      4.89637        -0.000080     -0.000003     -0.000024
     -1.15203      3.45115      8.98398        -0.000134     -0.000015     -0.000034
      2.60629     -3.39121      5.93277        -0.000062      0.000007     -0.000047
     -1.13855      5.15836      4.82914         0.000189      0.000070      0.000015
     -4.25181     -3.35982      7.83288        -0.000045     -0.000011     -0.000025
     -3.40908     -0.84019      7.89627         0.000062     -0.000065     -0.000173
     -1.79050      0.16390      9.77954        -0.000189     -0.000020     -0.000012
     -1.80321      1.37702      2.44689        -0.000040     -0.000027      0.000073
     -1.79284      1.15328      7.34349         0.000042     -0.000043     -0.000034
     -0.95762      1.81170      4.89439         0.000149     -0.000057     -0.000002
     -0.78038      3.50642      6.92864        -0.000089     -0.000015     -0.000013
     -0.79974     -1.31521      7.78058         0.000076     -0.000015      0.000108
     -0.58756     -1.03571     11.88222         0.000064      0.000041     -0.000098
     -0.03704     -4.35521      4.65424        -0.000476     -0.000118      0.000380
      0.64005     -3.50115      7.70650         0.000071     -0.000004      0.000037
      0.77504      5.62154      6.64213         0.000081     -0.000120      0.000148
      0.75379      1.12399      2.93881         0.000019      0.000037     -0.000153
      0.84106     -1.82758      9.80958         0.000243      0.000045     -0.000004
      0.83453      1.40235      6.86733         0.000051      0.000063      0.000092
      1.40727     -4.96698      9.79803         0.000094     -0.000032      0.000011
      1.88117     -1.21140      7.47269         0.000035     -0.000010     -0.000106
      1.81971     -0.40802      4.86921        -0.000128      0.000093     -0.000044
     -2.12335      1.10502     12.18917        -0.000007     -0.000034      0.000002
      2.03373     -1.33150     12.13981        -0.000008      0.000038      0.000089
     -1.81569      5.86041      7.25785         0.000061      0.000051     -0.000021
      3.34641      1.14844      3.32962         0.000006      0.000056      0.000055
      3.64568      0.88735      6.64653         0.000001      0.000024     -0.000071
      4.47137      3.40041      6.94331         0.000035      0.000023     -0.000063
     -4.67224     -1.82337      8.16517         0.000092      0.000007     -0.000020
     -1.93604     -0.23100      8.19262         0.000026     -0.000047     -0.000033
     -1.92034     -0.27957     11.34804        -0.000013     -0.000049      0.000012
     -0.72460      5.04053      6.38890         0.000099     -0.000009      0.000067
     -0.61744      1.92837      6.48358         0.000080     -0.000014      0.000027
     -0.57687      1.96222      3.31934         0.000041     -0.000039     -0.000038
      0.66613     -1.93212      8.20103         0.000178      0.000022      0.000024
      0.69917     -1.93108     11.41351         0.000135      0.000040     -0.000036
      0.81201     -5.01080      8.29441         0.000080     -0.000015      0.000053
      2.01613      0.22454      3.39386         0.000000      0.000103     -0.000061
      4.86912      1.87395      6.46728         0.000048     -0.000003     -0.000020
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749184 eV

  ML energy  without entropy=     -320.90749184  ML energy(sigma->0) =     -320.90749184

      MLFF:  cpu time      0.0118: real time      0.0122
     LOOP+:  cpu time      0.0118: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.21575918 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2371  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25225   -14.05513   -14.11152     0.80583    -0.44552    -0.85129
  in kB     -28.38092   -27.98838   -28.10068     1.60467    -0.88717    -1.69519
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.381     -27.988     -28.101       1.605      -0.887      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07025      0.22621      6.52083        -0.000003      0.000061     -0.000084
      0.98308     -3.85762      4.81000        -0.000425     -0.000034      0.000132
      2.17314     -3.16598      4.94555        -0.000420     -0.000001     -0.000112
      1.93363     -2.01100      4.89640        -0.000087     -0.000005     -0.000025
     -1.15128      3.45118      8.98439        -0.000146     -0.000016     -0.000040
      2.60647     -3.39102      5.93311        -0.000065      0.000004     -0.000054
     -1.13857      5.15846      4.82914         0.000191      0.000060      0.000014
     -4.25187     -3.35984      7.83296        -0.000039     -0.000010     -0.000032
     -3.40909     -0.84022      7.89621         0.000065     -0.000061     -0.000168
     -1.79053      0.16380      9.77955        -0.000186     -0.000011     -0.000013
     -1.80320      1.37699      2.44683        -0.000041     -0.000023      0.000078
     -1.79285      1.15329      7.34356         0.000043     -0.000044     -0.000039
     -0.95775      1.81162      4.89439         0.000160     -0.000049     -0.000004
     -0.78044      3.50641      6.92857        -0.000083     -0.000015     -0.000006
     -0.79977     -1.31522      7.78054         0.000079     -0.000014      0.000112
     -0.58761     -1.03576     11.88225         0.000070      0.000045     -0.000103
     -0.03660     -4.35491      4.65395        -0.000513     -0.000145      0.000408
      0.64007     -3.50115      7.70647         0.000068     -0.000002      0.000041
      0.77497      5.62155      6.64221         0.000086     -0.000121      0.000140
      0.75376      1.12398      2.93888         0.000021      0.000037     -0.000160
      0.84097     -1.82761      9.80959         0.000250      0.000048     -0.000005
      0.83449      1.40237      6.86727         0.000053      0.000061      0.000098
      1.40720     -4.96700      9.79801         0.000100     -0.000030      0.000014
      1.88114     -1.21137      7.47273         0.000037     -0.000014     -0.000110
      1.81979     -0.40802      4.86923        -0.000136      0.000093     -0.000047
     -2.12334      1.10502     12.18916        -0.000007     -0.000034      0.000001
      2.03371     -1.33151     12.13978        -0.000006      0.000039      0.000091
     -1.81576      5.86038      7.25788         0.000068      0.000055     -0.000024
      3.34639      1.14844      3.32953         0.000008      0.000057      0.000064
      3.64567      0.88735      6.64659         0.000004      0.000025     -0.000076
      4.47138      3.40039      6.94334         0.000034      0.000025     -0.000067
     -4.67228     -1.82336      8.16517         0.000098      0.000005     -0.000021
     -1.93607     -0.23104      8.19262         0.000029     -0.000041     -0.000032
     -1.92038     -0.27961     11.34807        -0.000007     -0.000042      0.000009
     -0.72466      5.04054      6.38890         0.000107     -0.000011      0.000066
     -0.61750      1.92836      6.48356         0.000088     -0.000012      0.000030
     -0.57692      1.96219      3.31936         0.000049     -0.000035     -0.000043
      0.66609     -1.93213      8.20103         0.000183      0.000023      0.000022
      0.69913     -1.93110     11.41351         0.000139      0.000045     -0.000035
      0.81199     -5.01080      8.29436         0.000080     -0.000015      0.000059
      2.01612      0.22454      3.39386         0.000002      0.000102     -0.000063
      4.86910      1.87393      6.46728         0.000049      0.000000     -0.000019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90749072 eV

  ML energy  without entropy=     -320.90749072  ML energy(sigma->0) =     -320.90749072

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.21725740 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2372  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25102   -14.05463   -14.11173     0.80645    -0.44528    -0.85123
  in kB     -28.37847   -27.98739   -28.10109     1.60591    -0.88669    -1.69508
  external pressure =      -28.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.16 kB
  Total+kin.   -28.378     -27.987     -28.101       1.606      -0.887      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07023      0.22623      6.52085         0.000000      0.000058     -0.000088
      0.98357     -3.85745      4.80989        -0.000451     -0.000043      0.000142
      2.17363     -3.16589      4.94572        -0.000454     -0.000007     -0.000122
      1.93407     -2.01090      4.89643        -0.000094     -0.000008     -0.000025
     -1.15053      3.45121      8.98480        -0.000157     -0.000017     -0.000048
      2.60666     -3.39083      5.93345        -0.000067      0.000001     -0.000061
     -1.13859      5.15856      4.82913         0.000193      0.000050      0.000014
     -4.25193     -3.35986      7.83304        -0.000033     -0.000010     -0.000039
     -3.40911     -0.84025      7.89616         0.000067     -0.000057     -0.000163
     -1.79056      0.16370      9.77956        -0.000183     -0.000002     -0.000013
     -1.80319      1.37696      2.44677        -0.000043     -0.000019      0.000083
     -1.79286      1.15329      7.34362         0.000045     -0.000045     -0.000045
     -0.95788      1.81153      4.89439         0.000172     -0.000041     -0.000005
     -0.78050      3.50640      6.92850        -0.000076     -0.000014      0.000000
     -0.79979     -1.31524      7.78051         0.000080     -0.000012      0.000116
     -0.58765     -1.03580     11.88229         0.000076      0.000049     -0.000107
     -0.03615     -4.35461      4.65366        -0.000554     -0.000174      0.000436
      0.64010     -3.50115      7.70644         0.000066      0.000000      0.000045
      0.77491      5.62156      6.64228         0.000091     -0.000122      0.000132
      0.75373      1.12398      2.93895         0.000024      0.000036     -0.000167
      0.84089     -1.82764      9.80959         0.000256      0.000051     -0.000005
      0.83445      1.40238      6.86721         0.000055      0.000059      0.000104
      1.40712     -4.96703      9.79799         0.000106     -0.000027      0.000016
      1.88112     -1.21134      7.47278         0.000039     -0.000018     -0.000115
      1.81988     -0.40802      4.86925        -0.000143      0.000093     -0.000049
     -2.12333      1.10501     12.18914        -0.000007     -0.000035      0.000001
      2.03368     -1.33152     12.13976        -0.000003      0.000040      0.000094
     -1.81583      5.86034      7.25790         0.000074      0.000059     -0.000026
      3.34638      1.14844      3.32943         0.000009      0.000058      0.000072
      3.64565      0.88734      6.64665         0.000007      0.000026     -0.000080
      4.47138      3.40036      6.94336         0.000032      0.000027     -0.000070
     -4.67232     -1.82335      8.16517         0.000104      0.000004     -0.000022
     -1.93610     -0.23107      8.19262         0.000033     -0.000035     -0.000032
     -1.92041     -0.27965     11.34809        -0.000000     -0.000035      0.000006
     -0.72471      5.04055      6.38891         0.000116     -0.000013      0.000065
     -0.61756      1.92835      6.48355         0.000096     -0.000009      0.000033
     -0.57697      1.96216      3.31939         0.000057     -0.000030     -0.000047
      0.66606     -1.93214      8.20102         0.000188      0.000023      0.000021
      0.69909     -1.93112     11.41352         0.000144      0.000050     -0.000034
      0.81197     -5.01081      8.29432         0.000080     -0.000014      0.000065
      2.01612      0.22453      3.39386         0.000002      0.000100     -0.000064
      4.86908      1.87391      6.46728         0.000051      0.000004     -0.000017
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748949 eV

  ML energy  without entropy=     -320.90748949  ML energy(sigma->0) =     -320.90748949

      MLFF:  cpu time      0.0102: real time      0.0145
     LOOP+:  cpu time      0.0102: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.21875544 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2373  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24978   -14.05413   -14.11193     0.80708    -0.44503    -0.85118
  in kB     -28.37600   -27.98639   -28.10149     1.60716    -0.88621    -1.69498
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.376     -27.986     -28.101       1.607      -0.886      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07021      0.22624      6.52088         0.000003      0.000054     -0.000092
      0.98406     -3.85729      4.80978        -0.000475     -0.000052      0.000153
      2.17413     -3.16579      4.94590        -0.000487     -0.000013     -0.000131
      1.93452     -2.01079      4.89646        -0.000101     -0.000010     -0.000026
     -1.14978      3.45124      8.98521        -0.000167     -0.000018     -0.000056
      2.60684     -3.39063      5.93379        -0.000069     -0.000002     -0.000067
     -1.13861      5.15867      4.82913         0.000195      0.000040      0.000013
     -4.25199     -3.35988      7.83312        -0.000027     -0.000009     -0.000046
     -3.40913     -0.84028      7.89610         0.000069     -0.000053     -0.000157
     -1.79060      0.16359      9.77958        -0.000179      0.000007     -0.000013
     -1.80319      1.37692      2.44672        -0.000044     -0.000014      0.000088
     -1.79288      1.15329      7.34369         0.000046     -0.000046     -0.000051
     -0.95801      1.81144      4.89440         0.000183     -0.000033     -0.000006
     -0.78057      3.50640      6.92844        -0.000070     -0.000013      0.000006
     -0.79982     -1.31525      7.78047         0.000081     -0.000010      0.000120
     -0.58770     -1.03585     11.88233         0.000081      0.000053     -0.000112
     -0.03570     -4.35430      4.65336        -0.000596     -0.000203      0.000463
      0.64012     -3.50114      7.70642         0.000063      0.000002      0.000049
      0.77485      5.62157      6.64236         0.000097     -0.000122      0.000124
      0.75371      1.12397      2.93902         0.000028      0.000035     -0.000173
      0.84080     -1.82767      9.80959         0.000262      0.000054     -0.000006
      0.83442      1.40240      6.86716         0.000058      0.000057      0.000110
      1.40705     -4.96705      9.79797         0.000112     -0.000024      0.000018
      1.88110     -1.21131      7.47282         0.000042     -0.000021     -0.000119
      1.81997     -0.40802      4.86926        -0.000150      0.000094     -0.000052
     -2.12332      1.10501     12.18913        -0.000008     -0.000034      0.000002
      2.03366     -1.33153     12.13974         0.000001      0.000041      0.000097
     -1.81590      5.86031      7.25793         0.000080      0.000063     -0.000029
      3.34636      1.14843      3.32934         0.000010      0.000059      0.000081
      3.64563      0.88734      6.64670         0.000010      0.000027     -0.000085
      4.47139      3.40034      6.94338         0.000030      0.000027     -0.000073
     -4.67235     -1.82335      8.16517         0.000109      0.000002     -0.000023
     -1.93613     -0.23110      8.19262         0.000037     -0.000030     -0.000033
     -1.92045     -0.27968     11.34811         0.000007     -0.000029      0.000001
     -0.72477      5.04056      6.38891         0.000125     -0.000016      0.000064
     -0.61763      1.92834      6.48354         0.000105     -0.000007      0.000035
     -0.57703      1.96213      3.31941         0.000065     -0.000025     -0.000052
      0.66602     -1.93214      8.20102         0.000193      0.000023      0.000021
      0.69905     -1.93115     11.41353         0.000148      0.000056     -0.000034
      0.81195     -5.01081      8.29428         0.000080     -0.000014      0.000072
      2.01611      0.22453      3.39386         0.000003      0.000099     -0.000066
      4.86906      1.87389      6.46727         0.000053      0.000008     -0.000015
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748816 eV

  ML energy  without entropy=     -320.90748816  ML energy(sigma->0) =     -320.90748816

      MLFF:  cpu time      0.0101: real time      0.0178
     LOOP+:  cpu time      0.0101: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.22025332 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2374  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24854   -14.05362   -14.11213     0.80771    -0.44480    -0.85112
  in kB     -28.37352   -27.98538   -28.10189     1.60841    -0.88573    -1.69486
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.373     -27.985     -28.102       1.609      -0.886      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07019      0.22626      6.52091         0.000005      0.000051     -0.000096
      0.98454     -3.85713      4.80967        -0.000503     -0.000063      0.000163
      2.17462     -3.16570      4.94608        -0.000520     -0.000019     -0.000142
      1.93497     -2.01068      4.89649        -0.000108     -0.000011     -0.000026
     -1.14903      3.45127      8.98561        -0.000177     -0.000020     -0.000064
      2.60702     -3.39044      5.93412        -0.000071     -0.000005     -0.000073
     -1.13863      5.15877      4.82913         0.000196      0.000030      0.000012
     -4.25205     -3.35989      7.83320        -0.000021     -0.000009     -0.000053
     -3.40915     -0.84032      7.89605         0.000071     -0.000050     -0.000151
     -1.79063      0.16349      9.77959        -0.000175      0.000016     -0.000012
     -1.80318      1.37689      2.44666        -0.000046     -0.000010      0.000093
     -1.79289      1.15330      7.34375         0.000047     -0.000047     -0.000056
     -0.95813      1.81135      4.89440         0.000194     -0.000024     -0.000006
     -0.78063      3.50639      6.92837        -0.000063     -0.000012      0.000013
     -0.79984     -1.31527      7.78043         0.000081     -0.000007      0.000124
     -0.58774     -1.03590     11.88236         0.000085      0.000058     -0.000116
     -0.03526     -4.35400      4.65307        -0.000636     -0.000232      0.000491
      0.64014     -3.50114      7.70639         0.000061      0.000004      0.000052
      0.77479      5.62157      6.64244         0.000103     -0.000122      0.000116
      0.75368      1.12397      2.93909         0.000031      0.000034     -0.000180
      0.84072     -1.82769      9.80960         0.000267      0.000057     -0.000007
      0.83438      1.40242      6.86710         0.000060      0.000055      0.000116
      1.40697     -4.96707      9.79795         0.000118     -0.000022      0.000020
      1.88107     -1.21128      7.47287         0.000045     -0.000024     -0.000124
      1.82005     -0.40803      4.86928        -0.000157      0.000094     -0.000055
     -2.12331      1.10500     12.18912        -0.000009     -0.000033      0.000003
      2.03363     -1.33154     12.13971         0.000005      0.000042      0.000100
     -1.81598      5.86027      7.25796         0.000087      0.000066     -0.000031
      3.34634      1.14843      3.32924         0.000012      0.000060      0.000089
      3.64561      0.88733      6.64676         0.000012      0.000027     -0.000090
      4.47139      3.40032      6.94340         0.000027      0.000027     -0.000076
     -4.67239     -1.82334      8.16517         0.000114      0.000000     -0.000024
     -1.93616     -0.23114      8.19262         0.000042     -0.000024     -0.000033
     -1.92049     -0.27972     11.34814         0.000014     -0.000024     -0.000004
     -0.72482      5.04057      6.38891         0.000134     -0.000019      0.000062
     -0.61769      1.92832      6.48352         0.000113     -0.000005      0.000037
     -0.57708      1.96210      3.31944         0.000073     -0.000019     -0.000057
      0.66599     -1.93215      8.20101         0.000199      0.000023      0.000021
      0.69901     -1.93117     11.41354         0.000152      0.000061     -0.000035
      0.81194     -5.01081      8.29424         0.000080     -0.000013      0.000079
      2.01610      0.22453      3.39386         0.000003      0.000098     -0.000067
      4.86904      1.87387      6.46726         0.000055      0.000012     -0.000014
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748672 eV

  ML energy  without entropy=     -320.90748672  ML energy(sigma->0) =     -320.90748672

      MLFF:  cpu time      0.0103: real time      0.0144
     LOOP+:  cpu time      0.0103: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.22175101 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2375  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24728   -14.05311   -14.11232     0.80834    -0.44456    -0.85106
  in kB     -28.37102   -27.98436   -28.10227     1.60967    -0.88526    -1.69474
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.371     -27.984     -28.102       1.610      -0.885      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07017      0.22627      6.52093         0.000008      0.000049     -0.000100
      0.98503     -3.85697      4.80956        -0.000536     -0.000076      0.000171
      2.17511     -3.16561      4.94625        -0.000551     -0.000025     -0.000155
      1.93541     -2.01058      4.89652        -0.000115     -0.000013     -0.000026
     -1.14828      3.45130      8.98602        -0.000188     -0.000021     -0.000071
      2.60721     -3.39025      5.93446        -0.000072     -0.000009     -0.000077
     -1.13865      5.15887      4.82913         0.000198      0.000020      0.000012
     -4.25211     -3.35991      7.83328        -0.000015     -0.000008     -0.000060
     -3.40917     -0.84035      7.89599         0.000073     -0.000047     -0.000146
     -1.79066      0.16339      9.77960        -0.000172      0.000025     -0.000011
     -1.80317      1.37686      2.44660        -0.000047     -0.000005      0.000097
     -1.79290      1.15330      7.34382         0.000048     -0.000047     -0.000061
     -0.95826      1.81127      4.89440         0.000205     -0.000016     -0.000006
     -0.78069      3.50639      6.92830        -0.000057     -0.000011      0.000019
     -0.79986     -1.31528      7.78039         0.000080     -0.000004      0.000128
     -0.58779     -1.03595     11.88240         0.000089      0.000062     -0.000120
     -0.03481     -4.35370      4.65278        -0.000671     -0.000258      0.000519
      0.64017     -3.50114      7.70636         0.000058      0.000004      0.000056
      0.77473      5.62158      6.64252         0.000110     -0.000122      0.000108
      0.75365      1.12396      2.93916         0.000035      0.000034     -0.000186
      0.84063     -1.82772      9.80960         0.000273      0.000060     -0.000008
      0.83434      1.40244      6.86704         0.000063      0.000052      0.000123
      1.40690     -4.96710      9.79793         0.000124     -0.000019      0.000021
      1.88105     -1.21125      7.47291         0.000048     -0.000026     -0.000129
      1.82014     -0.40803      4.86930        -0.000164      0.000094     -0.000057
     -2.12330      1.10500     12.18910        -0.000010     -0.000031      0.000005
      2.03360     -1.33155     12.13969         0.000010      0.000042      0.000103
     -1.81605      5.86024      7.25799         0.000093      0.000070     -0.000034
      3.34632      1.14843      3.32914         0.000013      0.000061      0.000098
      3.64559      0.88733      6.64681         0.000013      0.000027     -0.000095
      4.47140      3.40030      6.94342         0.000025      0.000027     -0.000078
     -4.67242     -1.82333      8.16517         0.000119     -0.000002     -0.000026
     -1.93619     -0.23117      8.19262         0.000047     -0.000019     -0.000034
     -1.92052     -0.27975     11.34816         0.000020     -0.000020     -0.000009
     -0.72487      5.04058      6.38892         0.000143     -0.000023      0.000061
     -0.61775      1.92831      6.48351         0.000122     -0.000003      0.000038
     -0.57714      1.96207      3.31946         0.000081     -0.000013     -0.000062
      0.66596     -1.93216      8.20101         0.000204      0.000023      0.000022
      0.69898     -1.93119     11.41355         0.000156      0.000066     -0.000037
      0.81192     -5.01082      8.29420         0.000081     -0.000012      0.000085
      2.01609      0.22452      3.39387         0.000004      0.000097     -0.000068
      4.86902      1.87386      6.46726         0.000058      0.000017     -0.000012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748518 eV

  ML energy  without entropy=     -320.90748518  ML energy(sigma->0) =     -320.90748518

      MLFF:  cpu time      0.0110: real time      0.0129
     LOOP+:  cpu time      0.0110: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.22324854 E(eV): -.32090749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2376  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24602   -14.05260   -14.11251     0.80897    -0.44432    -0.85100
  in kB     -28.36851   -27.98334   -28.10265     1.61093    -0.88479    -1.69462
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.368     -27.983     -28.103       1.611      -0.885      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07014      0.22629      6.52096         0.000010      0.000046     -0.000104
      0.98552     -3.85680      4.80946        -0.000572     -0.000091      0.000180
      2.17560     -3.16552      4.94643        -0.000580     -0.000032     -0.000169
      1.93586     -2.01047      4.89655        -0.000122     -0.000013     -0.000026
     -1.14753      3.45133      8.98643        -0.000201     -0.000021     -0.000077
      2.60739     -3.39006      5.93480        -0.000073     -0.000012     -0.000082
     -1.13867      5.15897      4.82913         0.000199      0.000009      0.000011
     -4.25217     -3.35993      7.83337        -0.000008     -0.000008     -0.000067
     -3.40918     -0.84038      7.89594         0.000074     -0.000044     -0.000140
     -1.79070      0.16329      9.77961        -0.000168      0.000034     -0.000010
     -1.80316      1.37682      2.44654        -0.000049     -0.000001      0.000102
     -1.79292      1.15330      7.34388         0.000049     -0.000048     -0.000067
     -0.95839      1.81118      4.89441         0.000216     -0.000007     -0.000005
     -0.78076      3.50638      6.92823        -0.000051     -0.000010      0.000026
     -0.79989     -1.31529      7.78035         0.000079     -0.000001      0.000131
     -0.58783     -1.03600     11.88243         0.000093      0.000067     -0.000124
     -0.03437     -4.35339      4.65249        -0.000703     -0.000283      0.000548
      0.64019     -3.50113      7.70633         0.000055      0.000004      0.000059
      0.77466      5.62159      6.64260         0.000117     -0.000121      0.000100
      0.75362      1.12396      2.93923         0.000038      0.000033     -0.000193
      0.84055     -1.82775      9.80960         0.000278      0.000063     -0.000009
      0.83430      1.40246      6.86698         0.000065      0.000050      0.000130
      1.40682     -4.96712      9.79791         0.000130     -0.000017      0.000021
      1.88102     -1.21123      7.47296         0.000051     -0.000028     -0.000133
      1.82022     -0.40803      4.86932        -0.000171      0.000094     -0.000060
     -2.12329      1.10499     12.18909        -0.000012     -0.000029      0.000008
      2.03358     -1.33156     12.13967         0.000015      0.000043      0.000107
     -1.81612      5.86021      7.25802         0.000099      0.000073     -0.000037
      3.34631      1.14843      3.32905         0.000014      0.000062      0.000106
      3.64557      0.88732      6.64687         0.000014      0.000026     -0.000099
      4.47140      3.40027      6.94344         0.000023      0.000028     -0.000080
     -4.67246     -1.82333      8.16518         0.000124     -0.000004     -0.000027
     -1.93622     -0.23121      8.19262         0.000052     -0.000014     -0.000035
     -1.92056     -0.27979     11.34818         0.000027     -0.000015     -0.000015
     -0.72493      5.04059      6.38892         0.000152     -0.000026      0.000059
     -0.61782      1.92830      6.48350         0.000131     -0.000002      0.000039
     -0.57719      1.96204      3.31949         0.000089     -0.000007     -0.000067
      0.66592     -1.93216      8.20101         0.000209      0.000023      0.000024
      0.69894     -1.93122     11.41355         0.000161      0.000071     -0.000039
      0.81190     -5.01082      8.29416         0.000083     -0.000011      0.000092
      2.01608      0.22452      3.39387         0.000004      0.000096     -0.000069
      4.86900      1.87384      6.46725         0.000060      0.000022     -0.000010
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748354 eV

  ML energy  without entropy=     -320.90748354  ML energy(sigma->0) =     -320.90748354

      MLFF:  cpu time      0.0103: real time      0.0171
     LOOP+:  cpu time      0.0103: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.22474590 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2377  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24475   -14.05208   -14.11270     0.80961    -0.44409    -0.85094
  in kB     -28.36598   -27.98230   -28.10303     1.61220    -0.88432    -1.69449
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.366     -27.982     -28.103       1.612      -0.884      -1.695
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07012      0.22630      6.52099         0.000012      0.000044     -0.000108
      0.98600     -3.85664      4.80935        -0.000607     -0.000105      0.000188
      2.17609     -3.16542      4.94661        -0.000607     -0.000039     -0.000183
      1.93631     -2.01036      4.89658        -0.000130     -0.000015     -0.000026
     -1.14678      3.45136      8.98684        -0.000214     -0.000021     -0.000082
      2.60757     -3.38986      5.93514        -0.000074     -0.000016     -0.000087
     -1.13869      5.15908      4.82913         0.000200     -0.000001      0.000011
     -4.25224     -3.35994      7.83345        -0.000002     -0.000006     -0.000074
     -3.40920     -0.84042      7.89588         0.000075     -0.000041     -0.000134
     -1.79073      0.16319      9.77962        -0.000163      0.000043     -0.000009
     -1.80315      1.37679      2.44649        -0.000050      0.000003      0.000106
     -1.79293      1.15331      7.34395         0.000050     -0.000048     -0.000072
     -0.95852      1.81109      4.89441         0.000227      0.000001     -0.000004
     -0.78082      3.50637      6.92816        -0.000045     -0.000009      0.000032
     -0.79991     -1.31531      7.78031         0.000079      0.000002      0.000134
     -0.58788     -1.03604     11.88247         0.000096      0.000073     -0.000128
     -0.03392     -4.35309      4.65220        -0.000737     -0.000309      0.000576
      0.64021     -3.50113      7.70631         0.000052      0.000003      0.000063
      0.77460      5.62159      6.64268         0.000123     -0.000121      0.000092
      0.75360      1.12395      2.93929         0.000040      0.000033     -0.000199
      0.84046     -1.82778      9.80961         0.000284      0.000067     -0.000009
      0.83426      1.40247      6.86693         0.000068      0.000047      0.000137
      1.40675     -4.96715      9.79789         0.000136     -0.000014      0.000021
      1.88100     -1.21120      7.47300         0.000055     -0.000031     -0.000138
      1.82031     -0.40803      4.86934        -0.000178      0.000094     -0.000062
     -2.12329      1.10499     12.18908        -0.000015     -0.000026      0.000011
      2.03355     -1.33157     12.13965         0.000019      0.000044      0.000109
     -1.81619      5.86017      7.25804         0.000106      0.000076     -0.000040
      3.34629      1.14843      3.32895         0.000015      0.000062      0.000114
      3.64555      0.88732      6.64693         0.000014      0.000025     -0.000104
      4.47141      3.40025      6.94346         0.000021      0.000029     -0.000082
     -4.67250     -1.82332      8.16518         0.000130     -0.000006     -0.000029
     -1.93625     -0.23124      8.19261         0.000057     -0.000008     -0.000035
     -1.92060     -0.27983     11.34821         0.000033     -0.000011     -0.000020
     -0.72498      5.04060      6.38892         0.000161     -0.000028      0.000057
     -0.61788      1.92829      6.48349         0.000140     -0.000001      0.000039
     -0.57724      1.96200      3.31951         0.000097     -0.000001     -0.000072
      0.66589     -1.93217      8.20100         0.000214      0.000024      0.000025
      0.69890     -1.93124     11.41356         0.000166      0.000075     -0.000042
      0.81188     -5.01083      8.29411         0.000085     -0.000010      0.000099
      2.01608      0.22451      3.39387         0.000004      0.000096     -0.000070
      4.86898      1.87382      6.46725         0.000062      0.000027     -0.000009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90748180 eV

  ML energy  without entropy=     -320.90748180  ML energy(sigma->0) =     -320.90748180

      MLFF:  cpu time      0.0103: real time      0.0144
     LOOP+:  cpu time      0.0103: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.22624309 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2378  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24345   -14.05154   -14.11289     0.81028    -0.44385    -0.85085
  in kB     -28.36339   -27.98122   -28.10341     1.61353    -0.88385    -1.69432
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.363     -27.981     -28.103       1.614      -0.884      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07010      0.22632      6.52101         0.000014      0.000042     -0.000112
      0.98649     -3.85648      4.80924        -0.000637     -0.000115      0.000199
      2.17659     -3.16533      4.94678        -0.000638     -0.000051     -0.000199
      1.93675     -2.01026      4.89661        -0.000137     -0.000016     -0.000025
     -1.14603      3.45139      8.98725        -0.000228     -0.000021     -0.000088
      2.60775     -3.38967      5.93548        -0.000076     -0.000019     -0.000094
     -1.13871      5.15918      4.82913         0.000201     -0.000011      0.000011
     -4.25230     -3.35996      7.83353         0.000004     -0.000005     -0.000081
     -3.40922     -0.84045      7.89582         0.000075     -0.000038     -0.000128
     -1.79077      0.16308      9.77963        -0.000159      0.000053     -0.000009
     -1.80314      1.37675      2.44643        -0.000050      0.000008      0.000111
     -1.79294      1.15331      7.34401         0.000050     -0.000048     -0.000077
     -0.95864      1.81100      4.89441         0.000238      0.000010     -0.000002
     -0.78089      3.50637      6.92809        -0.000039     -0.000008      0.000039
     -0.79993     -1.31532      7.78028         0.000079      0.000004      0.000137
     -0.58792     -1.03609     11.88251         0.000098      0.000078     -0.000131
     -0.03348     -4.35278      4.65192        -0.000775     -0.000337      0.000603
      0.64024     -3.50112      7.70628         0.000049      0.000002      0.000066
      0.77454      5.62160      6.64276         0.000130     -0.000120      0.000084
      0.75357      1.12395      2.93936         0.000042      0.000033     -0.000205
      0.84038     -1.82781      9.80961         0.000289      0.000070     -0.000009
      0.83422      1.40249      6.86687         0.000070      0.000044      0.000144
      1.40667     -4.96717      9.79787         0.000142     -0.000012      0.000022
      1.88097     -1.21117      7.47305         0.000058     -0.000033     -0.000142
      1.82039     -0.40803      4.86936        -0.000184      0.000094     -0.000063
     -2.12328      1.10498     12.18906        -0.000017     -0.000024      0.000014
      2.03352     -1.33158     12.13962         0.000022      0.000044      0.000112
     -1.81626      5.86014      7.25807         0.000113      0.000078     -0.000044
      3.34627      1.14843      3.32886         0.000015      0.000062      0.000122
      3.64553      0.88732      6.64698         0.000014      0.000024     -0.000108
      4.47142      3.40023      6.94348         0.000018      0.000031     -0.000084
     -4.67253     -1.82331      8.16518         0.000136     -0.000008     -0.000029
     -1.93628     -0.23128      8.19261         0.000063     -0.000003     -0.000034
     -1.92063     -0.27986     11.34823         0.000040     -0.000008     -0.000028
     -0.72504      5.04061      6.38892         0.000170     -0.000030      0.000056
     -0.61794      1.92828      6.48347         0.000150     -0.000000      0.000040
     -0.57730      1.96197      3.31953         0.000110      0.000009     -0.000074
      0.66586     -1.93217      8.20100         0.000219      0.000026      0.000027
      0.69886     -1.93126     11.41357         0.000172      0.000079     -0.000045
      0.81186     -5.01083      8.29407         0.000087     -0.000008      0.000105
      2.01607      0.22451      3.39387         0.000005      0.000096     -0.000070
      4.86896      1.87380      6.46724         0.000064      0.000031     -0.000008
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90747995 eV

  ML energy  without entropy=     -320.90747995  ML energy(sigma->0) =     -320.90747995

      MLFF:  cpu time      0.0117: real time      0.0122
     LOOP+:  cpu time      0.0117: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.22774010 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     2379  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24222   -14.05105   -14.11311     0.81087    -0.44358    -0.85073
  in kB     -28.36094   -27.98027   -28.10383     1.61470    -0.88331    -1.69409
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -28.15 kB
  Total+kin.   -28.361     -27.980     -28.104       1.615      -0.883      -1.694
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.07008      0.22634      6.52104         0.000016      0.000040     -0.000116
      0.98697     -3.85632      4.80913        -0.000662     -0.000124      0.000208
      2.17708     -3.16523      4.94696        -0.000666     -0.000059     -0.000209
      1.93720     -2.01015      4.89664        -0.000144     -0.000018     -0.000025
     -1.14528      3.45142      8.98766        -0.000241     -0.000022     -0.000095
      2.60793     -3.38947      5.93581        -0.000078     -0.000022     -0.000101
     -1.13872      5.15929      4.82913         0.000221     -0.000004     -0.000003
     -4.25236     -3.35998      7.83361         0.000010     -0.000003     -0.000089
     -3.40924     -0.84048      7.89576         0.000075     -0.000036     -0.000121
     -1.79080      0.16298      9.77964        -0.000155      0.000062     -0.000010
     -1.80313      1.37672      2.44637        -0.000050      0.000012      0.000115
     -1.79295      1.15331      7.34408         0.000031     -0.000064     -0.000069
     -0.95877      1.81091      4.89442         0.000249      0.000019     -0.000002
     -0.78096      3.50636      6.92802        -0.000033     -0.000008      0.000046
     -0.79996     -1.31534      7.78024         0.000081      0.000005      0.000140
     -0.58797     -1.03614     11.88254         0.000102      0.000083     -0.000135
     -0.03303     -4.35248      4.65163        -0.000816     -0.000367      0.000630
      0.64026     -3.50112      7.70625         0.000046      0.000000      0.000069
      0.77448      5.62160      6.64284         0.000136     -0.000119      0.000076
      0.75354      1.12394      2.93943         0.000043      0.000034     -0.000212
      0.84030     -1.82784      9.80961         0.000295      0.000073     -0.000009
      0.83419      1.40251      6.86681         0.000073      0.000042      0.000152
      1.40660     -4.96719      9.79785         0.000148     -0.000010      0.000023
      1.88095     -1.21114      7.47309         0.000061     -0.000036     -0.000146
      1.82048     -0.40803      4.86938        -0.000191      0.000094     -0.000064
     -2.12327      1.10498     12.18905        -0.000019     -0.000022      0.000016
      2.03350     -1.33159     12.13960         0.000024      0.000044      0.000113
     -1.81633      5.86010      7.25810         0.000120      0.000080     -0.000049
      3.34625      1.14843      3.32876         0.000015      0.000062      0.000130
      3.64551      0.88731      6.64704         0.000015      0.000023     -0.000113
      4.47142      3.40020      6.94350         0.000016      0.000035     -0.000085
     -4.67257     -1.82331      8.16518         0.000143     -0.000010     -0.000030
     -1.93631     -0.23131      8.19261         0.000068      0.000003     -0.000033
     -1.92067     -0.27990     11.34826         0.000046     -0.000003     -0.000033
     -0.72509      5.04062      6.38893         0.000180     -0.000032      0.000054
     -0.61801      1.92827      6.48346         0.000160      0.000000      0.000041
     -0.57735      1.96194      3.31956         0.000119      0.000014     -0.000078
      0.66583     -1.93218      8.20099         0.000224      0.000028      0.000029
      0.69883     -1.93129     11.41358         0.000179      0.000082     -0.000048
      0.81184     -5.01083      8.29403         0.000090     -0.000007      0.000112
      2.01606      0.22451      3.39387         0.000007      0.000097     -0.000071
      4.86894      1.87378      6.46724         0.000066      0.000035     -0.000008
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.90747800 eV

  ML energy  without entropy=     -320.90747800  ML energy(sigma->0) =     -320.90747800

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):   4.22923694 E(eV): -.32090748E+03


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
      MLFF:  cpu time      0.0031: real time      0.0033
     LOOP+:  cpu time      0.0031: real time      0.0033

 total amount of memory used by VASP MPI-rank0    30000. kBytes
=======================================================================

   base                                    :      30000. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       33.005
                            User time (sec):       29.734
                          System time (sec):        3.271
                         Elapsed time (sec):       41.802
  
                   Maximum memory used (kb):     1566868.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        23975
                          Major page faults:       132518
                 Voluntary context switches:         2603
 
 PROFILE, used timers:      48
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           41.842243                                1   1
    2      splcof                                0.000261                             74   2
    3      splval                                0.000001                              5   2
    4      crpa_reader                           0.000019                              1   2
    5      inisym                                0.003429                              1   2
    6        posmap                                0.000004                            2   3
    7      def_element_order                     0.000931                              1   2
    8      def_system_order                      0.000001                              1   2
    9      estimate_memory                       0.000070                              1   2
   10      set_ff_par                            5.454449                              1   2
   11        set_size_design_matrix_istart1        0.000000                            1   3
   12        read_ffcar                            2.962030                            1   3
   13      set_ab_par                            0.000004                              1   2
   14      UPDATE_BOX_LIST_INIT                  0.000001                              2   2
   15      UPDATE_BOX_LIST                       0.000000                              1   2
   16        MAKE_BOX_PARAMS                       0.000000                            1   3
   17      store_ps_in_all_processes             0.030684                              2   2
   18      init_list_new                         0.000005                              1   2
   19      store_wmat_in_all_processes           0.000552                              1   2
   20      store_cmat_in_all_processes           0.187057                              1   2
   21      ml_fast_pslocconf_tims_weights        0.003896                              1   2
   22      ml_fast_calculate_helping_maps        0.021237                              1   2
   23      m_max_i                               0.000013                              1   2
   24      set_abn_st                            0.019142                           2379   2
   25      pes_ff                               17.260818                           2379   2
   26        manybody                             17.210375                         2379   3
   27          st_manybody                           0.273436                       2379   4
   28          fmat_new_mb                          16.903908                       2379   4
   29            inside1                               0.928692                     2379   5
   30            inside2                               2.335845                     2379   5
   31              ml_fast_d0_d1_clm_fmat_new_mb         1.858910                  26169   6
   32              ml_fast_d0c00_soap_fmat_new_mb        0.008090                  26169   6
   33              ml_fast_d0ps_soap_fmat_new_mb         0.422834                  26169   6
   34              ml_fast_normalization_d0_fmat_        0.022123                  26169   6
   35            inside3                              13.473427                     2379   5
   36              ml_fast_dgemm_soap1                   0.569650                   9516   6
   37              ml_fast_gather_soap_c00               0.022218                   9516   6
   38              ml_fast_dgemm_soap2                   4.140365                   9516   6
   39              ml_fast_gather_soap_ps                0.019394                   9516   6
   40              ml_fast_gather_soap_all               0.232162                   9516   6
   41              ml_fast_energy                        0.017498                   9516   6
   42              ml_fast_calculate_l_i                 5.474549                   9516   6
   43              ml_fast_fmat_l_times_der_p            2.296799                   9516   6
   44              ml_fast_fmat_calculate_force_s        0.648024                   9516   6
   45            ml_fast_allred_en_fo_str              0.147706                     2379   5
   46          zmat_new_mb                           0.016906                       2379   4
   47      change_criteria                       0.000313                           2379   2
   48      give_from_ff_to_vasp                  0.001080                           2379   2
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             18.858280           1
 ml_fast_calculate_l_i                   5.474549        9516
 ml_fast_dgemm_soap2                     4.140365        9516
 read_ffcar                              2.962030           1
 set_ff_par                              2.492419           1
 ml_fast_fmat_l_times_der_p              2.296799        9516
 ml_fast_d0_d1_clm_fmat_new_mb           1.858910       26169
 inside1                                 0.928692        2379
 ml_fast_fmat_calculate_force_s          0.648024        9516
 ml_fast_dgemm_soap1                     0.569650        9516
 ml_fast_d0ps_soap_fmat_new_mb           0.422834       26169
 st_manybody                             0.273436        2379
 ml_fast_gather_soap_all                 0.232162        9516
 store_cmat_in_all_processes             0.187057           1
 ml_fast_allred_en_fo_str                0.147706        2379
 inside3                                 0.052769        2379
 pes_ff                                  0.050443        2379
 store_ps_in_all_processes               0.030684           2
 inside2                                 0.023887        2379
 ml_fast_gather_soap_c00                 0.022218        9516
 ml_fast_normalization_d0_fmat_          0.022123       26169
 ml_fast_calculate_helping_maps          0.021237           1
 ml_fast_gather_soap_ps                  0.019394        9516
 set_abn_st                              0.019142        2379
 fmat_new_mb                             0.018238        2379
 ml_fast_energy                          0.017498        9516
 zmat_new_mb                             0.016906        2379
 manybody                                0.016125        2379
 ml_fast_d0c00_soap_fmat_new_mb          0.008090       26169
 ml_fast_pslocconf_tims_weights          0.003896           1
 inisym                                  0.003425           1
 give_from_ff_to_vasp                    0.001080        2379
 def_element_order                       0.000931           1
 store_wmat_in_all_processes             0.000552           1
 change_criteria                         0.000313        2379
 splcof                                  0.000261          74
 estimate_memory                         0.000070           1
 crpa_reader                             0.000019           1
 m_max_i                                 0.000013           1
 init_list_new                           0.000005           1
 set_ab_par                              0.000004           1
 posmap                                  0.000004           2
 def_system_order                        0.000001           1
 splval                                  0.000001           5
 UPDATE_BOX_LIST_INIT                    0.000001           2
 MAKE_BOX_PARAMS                         0.000000           1
 set_size_design_matrix_istart1          0.000000           1
 UPDATE_BOX_LIST                         0.000000           1
 ---------------------------------------------------------------
  summed up times    41.8422429561615     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             41.842243           1
 pes_ff                                 17.260818        2379
 manybody                               17.210375        2379
 fmat_new_mb                            16.903908        2379
 inside3                                13.473427        2379
 ml_fast_calculate_l_i                   5.474549        9516
 set_ff_par                              5.454449           1
 ml_fast_dgemm_soap2                     4.140365        9516
 read_ffcar                              2.962030           1
 inside2                                 2.335845        2379
 ml_fast_fmat_l_times_der_p              2.296799        9516
 ml_fast_d0_d1_clm_fmat_new_mb           1.858910       26169
 inside1                                 0.928692        2379
 ml_fast_fmat_calculate_force_s          0.648024        9516
 ml_fast_dgemm_soap1                     0.569650        9516
 ml_fast_d0ps_soap_fmat_new_mb           0.422834       26169
 st_manybody                             0.273436        2379
 ml_fast_gather_soap_all                 0.232162        9516
 store_cmat_in_all_processes             0.187057           1
 ml_fast_allred_en_fo_str                0.147706        2379
 store_ps_in_all_processes               0.030684           2
 ml_fast_gather_soap_c00                 0.022218        9516
 ml_fast_normalization_d0_fmat_          0.022123       26169
 ml_fast_calculate_helping_maps          0.021237           1
 ml_fast_gather_soap_ps                  0.019394        9516
 set_abn_st                              0.019142        2379
 ml_fast_energy                          0.017498        9516
 zmat_new_mb                             0.016906        2379
 ml_fast_d0c00_soap_fmat_new_mb          0.008090       26169
 ml_fast_pslocconf_tims_weights          0.003896           1
 inisym                                  0.003429           1
 give_from_ff_to_vasp                    0.001080        2379
 def_element_order                       0.000931           1
 store_wmat_in_all_processes             0.000552           1
 change_criteria                         0.000313        2379
 splcof                                  0.000261          74
 estimate_memory                         0.000070           1
 crpa_reader                             0.000019           1
 m_max_i                                 0.000013           1
 init_list_new                           0.000005           1
 set_ab_par                              0.000004           1
 posmap                                  0.000004           2
 def_system_order                        0.000001           1
 splval                                  0.000001           5
 UPDATE_BOX_LIST_INIT                    0.000001           2
 MAKE_BOX_PARAMS                         0.000000           1
 set_size_design_matrix_istart1          0.000000           1
 UPDATE_BOX_LIST                         0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.037573  0.011434  0.001754  0.001751 seconds
Profiling took   0.027485 seconds
